Result

Name	Formula	Molecular weight	H-bond acceptor / donor	XlogP	Lipinski's druglikeness
BAS 03421985	C18H14N6O3	362.349	5 / 2	2.5	Yes
SMR000154917	C21H21FN4OS	396.484	5 / 1	3.9	Yes
CHEMBL3105203	C24H17F3N2O2S	454.467	6 / 0	5.2	No
CHEMBL495028	C31H39N5O	497.687	5 / 2	3.1	Yes
MLS003120225	C20H16ClN3O2	365.817	4 / 1	3.2	Yes
CHEMBL170207	C28H32N4O5	504.587	5 / 4	3.4	No
CHEMBL214461	C40H41F3N4O5	714.786	9 / 3	N/A	No
CHEMBL3329446	C20H28N2O	312.457	2 / 1	4.7	Yes
CHEMBL3828329	C28H35NO5	465.59	6 / 2	1.3	Yes
CHEMBL1354533	C22H26N2O3S	398.521	4 / 1	3.9	Yes
DAPH	C20H15N3O2	329.359	4 / 3	3.8	Yes
CHEMBL68482	C15H25N3OS	295.445	5 / 0	3.7	Yes
MLS001098390	C22H27BrN4O4	491.386	5 / 2	4.3	Yes
CHEMBL1760216	C20H21N5O2	363.421	5 / 1	2.2	Yes
SCHEMBL17334385	C22H24N4O3	392.459	5 / 0	2.9	Yes
CHEMBL1800663	C36H32F2N6O4S	682.747	9 / 2	5.5	No
CHEMBL2063242	C23H23Cl2N3O3	460.355	4 / 1	4.7	Yes
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-ethoxybenzamide	C21H22N4O4S	426.491	7 / 2	3.0	Yes
CHEMBL3759551	C29H30F2N2O6	540.564	8 / 3	5.3	No
BAS 00216743	C19H14N2OS	318.394	3 / 0	4.5	Yes
SMR000082495	C23H24N4O3	404.47	4 / 1	1.9	Yes
CHEMBL1734241	C18H19F3N4O4S2	476.489	10 / 2	2.1	Yes
AC1OIWKI	C22H24N4O2S	408.52	3 / 0	3.7	Yes
CHEMBL562537	C24H18F3N3O3	453.421	7 / 1	5.7	No
AC1NKC6O	C24H34N2O4	414.546	5 / 2	3.7	Yes
N-(4-methoxybenzyl)oleamide	C26H43NO2	401.635	2 / 1	8.5	No
6-n-butylamino-3-pyridine carboxylic acid	C10H14N2O2	194.234	4 / 2	1.9	Yes
AC1P9W8Y	C22H25ClN2O3	400.903	4 / 0	4.3	Yes
CHEMBL2181460	C25H30Cl2IN	542.326	1 / 0	N/A	No
BDBM50059386	C28H29NO4	443.543	5 / 0	5.0	Yes
NSC674257	C17H13ClN2O2	312.753	3 / 0	3.6	Yes
MLS000077136	C12H11N3O6	293.235	8 / 1	-0.1	Yes
CHEMBL12859	C22H24N2O3	364.445	4 / 1	3.0	Yes
CHEMBL3670649	C26H28N4O5	476.533	8 / 0	2.5	Yes
MLS003124119	C23H19N3O3	385.423	4 / 1	3.9	Yes
CHEMBL171316	C23H28N4S	392.565	5 / 1	4.9	Yes
3-(5-(4-(4-(3,5-difluoro-2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)pentyl)-1H-indole-5-carbonitrile	C29H29F2N5O	501.582	6 / 1	5.1	No
UPCMLD04ASTW002110	C26H32N2O3	420.553	3 / 2	4.6	Yes
UPCMLD04ASTW002121	C26H32N2O3	420.553	3 / 2	4.6	Yes
CHEMBL3715600	C25H20N4O5S2	520.578	10 / 0	5.4	No
1-(4-Fluoro-3-methyl-benzenesulfonyl)-4-pyridin-2-yl-piperazine	C16H18FN3O2S	335.397	6 / 0	2.4	Yes
CHEMBL574416	C17H12N4O	288.31	3 / 1	2.7	Yes
CHEMBL3692880	C18H17NO3S	327.398	4 / 1	2.9	Yes
CHEMBL304260	C49H61N7O10	908.066	10 / 9	4.7	No
CHEMBL102611	C24H29N3O6S	487.571	9 / 4	2.3	Yes
CHEMBL3697590	C19H17F2N3O3	373.36	7 / 1	3.7	Yes
CHEMBL2113609	C17H25N5O4	363.418	8 / 4	0.8	Yes
SMR000115985	C21H18N4O3S	406.46	5 / 1	3.8	Yes
SCHEMBL2682752	C23H30ClN5O2	443.976	5 / 2	2.3	Yes
CHEMBL100149	C24H29FN2O3	412.505	6 / 1	3.4	Yes
EMD-23448	C23H26N2	330.475	1 / 1	4.9	Yes
CHEMBL3759362	C22H33ClN4O4	452.98	6 / 2	1.5	Yes
3-(4-bromophenyl)-1-(cyclopropylcarbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol	C14H12BrF3N2O2	377.161	6 / 1	3.3	Yes
CID 44405017	C128H211N45O35S	2972.44	41 / 42	-12.2	No
SMR000006315	C18H20ClNO4S	381.871	5 / 1	2.8	Yes
CHEMBL11640	C26H31N3O2	417.553	5 / 0	5.0	Yes
5-{[3-(dimethylamino)propyl]amino}-2-phenyl-1,3-oxazole-4-carbonitrile	C15H18N4O	270.336	5 / 1	3.3	Yes
CHEMBL1317251	C21H20N4O5S2	472.534	9 / 1	3.2	Yes
CHEMBL309518	C24H27N3O5S2	501.616	7 / 0	3.5	No
SMR001217115	C28H28F4N2O7	580.533	12 / 1	N/A	No
MLS000094053	C16H16FN5O2S	361.395	8 / 0	3.5	Yes
CHEMBL245072	C44H44F3N5O5	779.861	9 / 1	5.8	No
Pyrimidin-4-ylacetamide, 26	C19H24N6O2	368.441	6 / 1	2.0	Yes
CHEMBL504861	C34H31FN4O4	578.644	7 / 1	6.3	No
SCHEMBL602163	C26H35ClN4O	455.043	4 / 1	6.0	No
CHEMBL287791	C28H32F3N3O2	499.578	6 / 1	3.9	Yes
Eticlopride	C17H25ClN2O3	340.848	4 / 2	3.1	Yes
AC1O8PYY	C17H25ClN2O3	340.848	4 / 2	3.1	Yes
2-(4-chlorophenyl)-N'-(3-pyridinylmethylene)-4-quinolinecarbohydrazide	C22H15ClN4O	386.839	4 / 1	4.3	Yes
CHEMBL338434	C36H41F4N5O6S	747.807	11 / 2	7.3	No
CHEMBL1476968	C24H22N4O3S2	478.585	8 / 1	4.3	Yes
SMR000038563	C25H31N7O3	477.569	6 / 1	2.4	Yes
MLS000716936	C16H14F3N3O5S	417.359	12 / 2	3.1	No
MLS001361981	C28H30F4N2O6	566.55	11 / 2	N/A	No
CHEMBL2377738	C36H39N5O2	573.741	4 / 1	6.0	No
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide	C19H21N5O3	367.409	6 / 1	2.1	Yes
CHEMBL278949	C13H15NO5	265.265	6 / 3	-1.6	Yes
5-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine	C20H21N5O4	395.419	8 / 1	3.2	Yes
SMR000155400	C22H16ClN3O3S2	469.958	7 / 0	5.1	No
CHEMBL2016700	C26H32ClN5O2	482.025	6 / 1	5.4	No
CHEMBL52036	C24H25N9	439.527	7 / 2	4.5	Yes
MLS001002475	C18H14N2O2S	322.382	5 / 1	3.7	Yes
CHEMBL215374	C29H25ClN4O4S2	593.113	8 / 0	5.3	No
CHEMBL343158	C21H18FN3OS	379.453	5 / 2	3.8	Yes
SMR000016661	C18H15N3O2	305.337	3 / 1	2.7	Yes
SCHEMBL2841361	C22H17N3O2S	387.457	5 / 1	4.9	Yes
CHEMBL382310	C20H24N2O3	340.423	4 / 3	0.3	Yes
CHEMBL1256170	C41H45NO	567.817	2 / 0	9.2	No
CHEMBL1762574	C18H21N5O2S	371.459	6 / 1	1.7	Yes
CHEMBL83391	C24H24N4O2S2	464.602	7 / 0	4.7	Yes
MLS001359985	C12H12N4	212.256	2 / 1	1.9	Yes
CHEMBL149540	C16H24N4O2	304.394	5 / 2	1.6	Yes
CHEMBL140142	C26H40N6O6S2	596.762	14 / 0	1.0	No
CHEMBL316073	C29H31ClN2O	459.03	2 / 0	6.1	No
CHEMBL169001	C34H48N4O4+2	576.782	4 / 0	4.9	No
CHEMBL1762411	C35H45N5O2	567.778	6 / 4	6.2	No
N-Allyl-2-(4-benzhydryl-piperazin-1-yl)-acetamide	C24H29N3O5	439.512	7 / 3	N/A	N/A
CHEMBL432710	C28H36ClNO7	534.046	8 / 2	5.8	No
CHEMBL338740	C27H22Cl2N6O2	533.413	6 / 2	7.0	No
CHEMBL187888	C13H15N3	213.284	3 / 1	1.6	Yes
CHEMBL325386	C15H20N2OS	276.398	3 / 0	2.7	Yes
MLS000829697	C30H29N3O8	559.575	10 / 0	2.8	No
MLS000735125	C23H32FN3O2	401.526	5 / 0	3.9	Yes
CHEMBL325198	C19H34NO3P	355.459	4 / 3	2.0	Yes
CHEMBL2349596	C29H32N4O2	468.601	4 / 1	4.3	Yes
CHEMBL2058674	C22H30N4O2	382.508	6 / 1	4.6	Yes
IFLab1_004408	C19H23NO2S	329.458	3 / 1	3.4	Yes
MLS000527948	C16H19N3OS	301.408	4 / 1	3.1	Yes
CHEMBL2057501	C18H20F3N5O3S2	475.505	11 / 0	1.5	No
CHEMBL601208	C18H16N4O3S	368.411	6 / 2	4.3	Yes
MLS001235152	C20H20FN3O4	385.395	5 / 2	1.9	Yes
CHEMBL137344	C27H34N4O2S	478.655	4 / 3	3.8	Yes
CHEMBL132055	C17H20Cl3N3OS	420.777	4 / 1	6.5	No
MLS001116995	C17H18N2O4S	346.401	5 / 1	2.3	Yes
uwisc-betapep-72	C40H71N7O9	794.048	11 / 9	-2.2	No
MLS003178907	C29H31ClN2O5S	555.086	6 / 0	3.9	No
MLS001110184	C26H31N5O5S	525.624	7 / 2	2.0	No
CHEMBL1396550	C24H28N2OS	392.561	3 / 1	5.8	No
CHEMBL522158	C30H32Cl2N4O4	583.51	6 / 1	4.8	No
MLS000103088	C17H20N2OS	300.42	3 / 1	3.2	Yes
CHEMBL2381177	C30H37N3O4	503.643	6 / 3	5.8	No
BDBM50242234	C15H16O5	276.288	5 / 0	0.7	Yes
CHEMBL404176	C14H10ClN2NaO2S	328.746	4 / 0	N/A	N/A
CHEMBL2111779	C24H25N3O2	387.483	4 / 1	3.8	Yes
CHEMBL119800	C24H25N3O2	387.483	4 / 1	3.8	Yes
SR-01000838868	C14H27NO6	305.371	7 / 4	N/A	N/A
AC1LRY9S	C19H19N9O	389.423	7 / 1	3.2	Yes
MLS001072616	C24H25N3O3	403.482	4 / 1	4.1	Yes
CHEMBL3735468	C15H12ClN3O	285.731	4 / 1	3.3	Yes
PD-135111	C21H27N3S	353.528	4 / 0	4.3	Yes
CHEMBL413066	C83H110ClN15O13	1561.33	16 / 14	7.3	No
MLS000027156	C23H30N6	390.535	5 / 0	3.7	Yes
CHEMBL366375	C17H28N2S	292.485	3 / 1	3.8	Yes
CHEMBL363194	C25H30Cl3N3O	494.885	3 / 1	6.0	No
AC1MOBES	C25H24N2O6S	480.535	7 / 1	2.9	Yes
CHEMBL473650	C21H14N6O2	382.383	5 / 1	2.8	Yes
2-(2-nitrophenoxy)-N-propylacetamide	C11H14N2O4	238.243	4 / 1	1.6	Yes
AC1MMT0U	C14H17NO4	263.293	4 / 2	1.3	Yes
CHEMBL3409110	C29H32FNO2	445.578	4 / 1	7.1	No
CHEMBL134543	C28H30N2O3S	474.619	6 / 1	2.2	Yes
N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzamide	C15H13BrN2O3	349.184	3 / 1	3.2	Yes
2-phenyl-N-(2-phenylethyl)butanamide	C18H21NO	267.372	1 / 1	4.0	Yes
N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N~2~-(2,3-dimethylphenyl)-N~2~-(methylsulfonyl)glycinamide	C19H23ClN2O3S2	426.974	5 / 1	4.0	Yes
CHEMBL2372838	C78H111N21O19	1646.87	22 / 22	-3.9	No
MLS000684722	C15H14N2O2S	286.349	5 / 1	4.2	Yes
CHEMBL3717785	C23H14Cl2N4O3S2	529.41	8 / 0	6.7	No
CHEMBL356764	C22H24Cl2N2O	403.347	3 / 1	4.8	Yes
CHEMBL363712	C27H29N5S	455.624	4 / 2	5.3	No
3-[Azepan-1-yl-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile	C19H26N6	338.459	5 / 0	2.9	Yes
CHEMBL151310	C23H37NO4	391.552	4 / 0	4.2	Yes
SCHEMBL1671891	C27H24N4OS	452.576	5 / 0	4.9	Yes
MLS000115918	C14H13N3O2S2	319.397	6 / 0	2.9	Yes
MLS000733515	C21H21F2N3O3	401.414	7 / 0	3.2	Yes
MLS000684946	C23H31ClN4O3S2	511.096	7 / 1	N/A	No
MLS002473569	C22H18N2O3S2	422.517	5 / 0	4.0	Yes
MLS000392662	C10H14ClN3S2	275.813	3 / 2	3.6	Yes
CHEMBL3731686	C27H26Cl2FN7O4S	634.508	8 / 3	4.7	No
BAS 04995413	C23H27N5O4	437.5	6 / 2	0.7	Yes
3,6-dichloro-1-benzothiophene-2-carboxylic acid	C9H4Cl2O2S	247.089	3 / 1	4.1	Yes
MLS000093986	C23H26N4O5	438.484	6 / 1	3.0	Yes
AC1NHO97	C20H27N5O3S2	449.588	7 / 1	2.1	Yes
MLS000569662	C18H20N4O3S	372.443	6 / 1	3.2	Yes
CHEMBL1800884	C24H23N3O3	401.466	5 / 1	0.8	Yes
2,6-dimethyl-4-[2-(phenylsulfonyl)acetyl]phenyl N,N-dimethylcarbamate	C19H21NO5S	375.439	5 / 0	3.1	Yes
SCHEMBL344830	C23H21ClFN3O4S	489.946	8 / 1	4.1	Yes
SMR000066873	C16H20N4O6	364.358	8 / 1	1.1	Yes
MLS002639376	C10H6ClNOS2	255.734	3 / 1	3.4	Yes
CHEMBL169322	C18H25NO2	287.403	3 / 0	3.2	Yes
AC1NWZI7	C17H8F4N2OS	364.318	8 / 1	4.6	Yes
BDBM50203786	C75H105N23O18	1616.81	21 / 22	-4.4	No
CHEMBL1532430	C25H28N4O3	432.524	6 / 0	3.2	Yes
CHEMBL379286	C33H29Cl2N5O3	614.527	6 / 1	6.2	No
MLS000849868	C15H17N3OS	287.381	3 / 3	2.5	Yes
MLS003115380	C15H17N3OS	287.381	3 / 3	2.5	Yes
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone	C19H21FN2O2	328.387	5 / 0	3.3	Yes
CHEMBL3664770	C27H26N2O3S	458.576	4 / 1	4.3	Yes
CHEMBL3236571	C13H23N5	249.362	5 / 2	1.8	Yes
CHEMBL3287722	C23H28O6	400.471	6 / 2	5.2	No
AC1NNPKR	C18H20FNO4S	365.419	5 / 1	2.7	Yes
CHEMBL201449	C26H26N4O7	506.515	7 / 2	2.7	No
CHEMBL204391	C23H16Cl3N3O2	472.75	3 / 1	4.8	Yes
CHEMBL437168	C26H26ClN7O6	567.987	10 / 5	2.2	No
CHEMBL3092622	C28H24F3N5O3	535.527	9 / 2	4.8	No
CHEMBL75475	C25H40N6O3	472.634	4 / 3	1.1	Yes
CHEMBL341267	C23H29NO3S	399.549	4 / 0	3.7	Yes
CHEMBL126962	C23H29NO3S	399.549	4 / 0	3.7	Yes
CHEMBL420144	C23H29NO3S	399.549	4 / 0	3.7	Yes
MLS001362111	C28H37F3N2O6S	586.667	11 / 1	N/A	No
AC1NUSAF	C18H18BrN3O3S	436.324	5 / 2	3.1	Yes
CHEMBL2426667	C28H31N5O	453.59	5 / 0	2.9	Yes
CHEMBL299404	C19H27NO3	317.429	4 / 1	4.8	Yes
MLS000912240	C19H14ClN3O3	367.789	4 / 2	3.7	Yes
CHEMBL1602658	C23H28N2O5S	444.546	6 / 0	2.6	Yes
CHEMBL3739885	C9H5BrClN3OS	318.573	4 / 1	3.4	Yes
4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide	C14H18F3N3S	317.374	5 / 1	2.8	Yes
CHEMBL1320515	C18H17ClN2O2S	360.856	3 / 1	2.9	Yes
BAS 01923086	C20H23FN2O3S	390.473	5 / 1	3.1	Yes
SMR000243071	C24H25N3O5S	467.54	7 / 2	3.6	Yes
MLS001074397	C28H29BrN4O4	565.468	6 / 2	5.1	No
CHEMBL109589	C20H27NO	297.442	2 / 1	5.1	No
CHEMBL122047	C25H30ClFN4O2	472.989	4 / 0	4.5	Yes
MLS000882561	C23H22O4	362.425	4 / 1	4.4	Yes
MLS003106901	C12H15NO4	237.255	4 / 1	1.9	Yes
CHEMBL1398111	C24H23N3O3S	433.526	4 / 2	3.9	Yes
CHEMBL204705	C24H34N4O2	410.562	4 / 1	2.9	Yes
CHEMBL329744	C30H36N4O5	532.641	8 / 2	2.5	No
9-(4-chlorophenyl)-1,7-dimethyl-1,3,5-trihydro-6H,7H,8H-1,3-diazaperhydroino[1 ,2-h]purine-2,4-dione	C16H16ClN5O2	345.787	4 / 1	2.5	Yes
BAS 09528871	C15H12Cl2N2O2S	355.233	4 / 1	3.6	Yes
CHEMBL539358	C19H25ClFNO2	353.862	4 / 2	N/A	N/A
CHEMBL132776	C31H43N7O8	641.726	9 / 9	-0.4	No
CID 44264495	C10H15ClN2O2	230.692	4 / 1	N/A	N/A
CHEMBL269176	C23H32N4O2S	428.595	6 / 0	4.6	Yes
2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione	C20H28N4O3	372.469	5 / 0	1.8	Yes
CHEMBL2205617	C21H20F4N2O3S	456.456	8 / 1	4.3	Yes
CHEMBL78487	C22H37N3O	359.558	3 / 2	4.7	Yes
3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole	C11H7ClF4N2	278.635	5 / 1	3.8	Yes
NCGC00012273	C20H24N6O	364.453	6 / 0	1.6	Yes
MLS000734874	C23H31N3O3	397.519	4 / 0	3.4	Yes
1-(4-ethoxyphenyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline	C25H28N4O	400.526	3 / 1	4.3	Yes
AC1LE41X	C18H18FN3OS	343.42	4 / 1	3.3	Yes
SMR000131481	C21H25N3O2	351.45	3 / 1	2.1	Yes
ethyl 6-(5-{[(8-bromo-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]methyl}-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoate	C22H23BrN6O4S	547.428	8 / 2	2.0	No
CHEMBL1783352	C24H26N6	398.514	5 / 1	3.5	Yes
CHEMBL1170086	C21H17N5O2S2	435.52	7 / 1	4.2	Yes
SMR000091688	C14H14FN3O2	275.283	6 / 1	3.2	Yes
CHEMBL3680825	C29H22Cl2F3N3O3	588.408	8 / 3	6.8	No
BAS 00662566	C8H12N4O3S	244.269	5 / 3	0.2	Yes
CHEMBL341379	C8H13FN2O	172.203	4 / 0	1.0	Yes
SCHEMBL2458105	C27H35NO4S	469.64	5 / 2	4.9	Yes
CHEMBL2237755	C16H12Cl3N3O	368.642	3 / 1	4.1	Yes
CHEMBL2180512	C25H31ClN2O2	426.985	2 / 1	5.7	No
MLS002157455	C23H29N5O2S2	471.638	8 / 0	3.8	Yes
169132-73-4	C18H17N3O	291.354	3 / 1	3.9	Yes
5-amino-3-(3-aminopropyl)-1H-pyrazole-4-carbonitrile	C7H11N5	165.2	4 / 3	-0.1	Yes
MLS-0240968.0001	C21H30N8O2	426.525	7 / 3	2.0	Yes
1-(4-chlorophenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione	C16H13ClO3	288.727	3 / 1	4.3	Yes
AC1NT5A7	C17H17NO3	283.327	4 / 1	3.5	Yes
MLS002768222	C19H23Br2NO3S	505.265	4 / 0	5.6	No
CHEMBL358600	C27H32Cl2FN3O2	520.47	5 / 0	4.3	No
SMR000065140	C20H19N3O5S	413.448	8 / 1	3.2	Yes
CHEMBL1559360	C18H16FNO5S2	409.446	7 / 0	3.6	Yes
SMR000155256	C19H17ClN4O2S	400.881	7 / 2	6.6	No
CHEMBL179161	C17H14N2O3S3	390.49	6 / 2	3.1	Yes
CHEMBL231340	C37H35F6N5O2S	727.77	12 / 2	7.2	No
CHEMBL412600	C61H96N20O13	1317.57	17 / 18	-3.5	No
CHEMBL387083	C61H96N20O13	1317.57	17 / 18	-3.5	No
N-[2-(benzyloxy)-5-bromobenzyl]-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine	C19H22BrN5OS	448.383	6 / 1	4.0	Yes
MLS000757188	C19H25NO2	299.414	2 / 1	6.1	No
AC1LLI6B	C21H26BrNO2	404.348	3 / 0	5.1	No
CHEMBL3322349	C25H29Cl3N4O	507.884	3 / 2	7.0	No
SMR000018340	C20H18F3N7OS2	493.527	10 / 1	3.6	Yes
CHEMBL300316	C18H17FN2O2	312.344	4 / 1	1.9	Yes
MLS000336683	C21H20N4O3S	408.476	7 / 2	3.6	Yes
BDBM50442547	C104H138N24O15	1964.4	20 / 19	6.9	No
5-chloro-2-(ethylsulfonyl)-N-(4-methoxybenzyl)pyrimidine-4-carboxamide	C15H16ClN3O4S	369.82	6 / 1	1.8	Yes
CHEMBL475382	C17H19ClN2O	302.802	2 / 3	N/A	N/A
5-Nitro-2-p-tolyl-1H-benzoimidazole	C14H11N3O2	253.261	3 / 1	3.8	Yes
2-(4-fluorobenzyl)-6-(4-methylstyryl)-3(2H)-pyridazinone	C20H17FN2O	320.367	3 / 0	3.8	Yes
CHEMBL1097693	C23H21F7N2O2	490.422	10 / 1	4.3	Yes
CHEMBL603907	C20H20ClF2N7O2	463.874	8 / 2	3.1	Yes
CHEMBL469343	C27H25ClN4OS	489.034	4 / 0	5.6	No
2-{1-[(4-methoxyphenyl)carbamothioyl]-3-oxopiperazin-2-yl}-N-(4-methylphenyl)acetamide	C21H24N4O3S	412.508	4 / 3	2.0	Yes
1-Benzyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanylmethyl)-1H-benzoimidazole	C22H18N6S	398.488	5 / 0	4.7	Yes
CHEMBL1435065	C20H19NO5S2	417.494	7 / 1	4.3	Yes
CHEMBL38811	C15H15N3O2	269.304	2 / 0	1.5	Yes
SMR000102878	C18H17ClN2O5S	408.853	7 / 1	2.6	Yes
SMR000028904	C21H22N6O3	406.446	8 / 1	2.7	Yes
CHEMBL3667557	C18H19ClN2O3S2	410.931	5 / 1	3.6	Yes
SCHEMBL2026090	C26H27FN4O3	462.525	7 / 0	3.0	Yes
CHEMBL1683923	C23H31N3O2	381.52	4 / 2	3.1	Yes
CHEMBL3263023	C25H29N5O2	431.54	6 / 1	3.1	Yes
CHEMBL3260528	C24H22ClN3O2	419.909	4 / 0	5.1	No
AC1OJ1IV	C19H23N5	321.428	5 / 2	4.4	Yes
CHEMBL31533	C19H29N2O3+	333.452	3 / 1	2.6	Yes
CHEMBL573125	C28H31ClN6O5	567.043	9 / 4	2.5	No
SMR000005572	C21H23N3O4S	413.492	6 / 1	2.8	Yes
CHEMBL218675	C24H30N4O	390.531	5 / 2	4.3	Yes
CHEMBL1688881	C21H16N2O4	360.369	4 / 2	4.4	Yes
AC1O08MQ	C20H19ClN4	350.85	3 / 1	5.5	No
MLS000538897	C13H15N3O5S	325.339	7 / 1	2.2	Yes
F1243-0137	C17H20ClNO3	321.801	4 / 1	2.8	Yes
CHEMBL1078529	C16H20N6S	328.438	4 / 3	2.2	Yes
MLS000080863	C14H20N2O3S	296.385	4 / 3	2.3	Yes
ethyl 2-(methylsulfanyl)-4-{3-[(phenylsulfonyl)amino]phenoxy}-5-pyrimidinecarboxylate	C20H19N3O5S2	445.508	9 / 1	3.7	Yes
CHEMBL321223	C38H30BrN3O6S	736.637	8 / 5	6.7	No
MLS000526436	C18H31N3S	321.527	2 / 2	3.7	Yes
AC1MEFGH	C18H31N3S	321.527	2 / 2	3.7	Yes
CHEMBL63072	C26H24BrF3N4O4S	625.461	9 / 2	5.6	No
CHEMBL310369	C24H33N3O4S	459.605	6 / 1	3.5	Yes
AC1MR1M1	C25H24FN5O2	445.498	5 / 2	2.7	Yes
SCHEMBL1939501	C17H15ClN2O5S	394.826	6 / 1	3.0	Yes
CHEMBL3670580	C24H27N5OS	433.574	6 / 0	4.6	Yes
CHEMBL593436	C14H15ClN2O2	278.736	3 / 1	3.4	Yes
ChemDiv3_010013	C18H20N2O4S	360.428	5 / 1	2.2	Yes
CHEMBL1080117	C27H28ClN5S	490.066	5 / 0	5.5	No
SCHEMBL17472597	C27H27N3O5S2	537.649	9 / 2	4.9	No
MLS001100937	C24H25FN2O2	392.474	3 / 1	3.6	Yes
CHEMBL3288163	C34H39Cl3FN5O4	707.065	7 / 4	N/A	No
6-Iodonordihydrocapsaicin	C17H26INO3	419.303	3 / 2	4.8	Yes
CHEMBL1417984	C21H27N3O3S	401.525	5 / 1	3.1	Yes
MLS000882705	C23H19N3O2	369.424	4 / 0	4.3	Yes
MLS002402777	C18H14N2O	274.323	1 / 1	3.5	Yes
diazepam	C16H13ClN2O	284.743	2 / 0	3.0	Yes
CHEMBL3908156	C30H40N4O4S	552.734	6 / 4	4.3	No
ethyl 4-(7-{[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-1-carboxylate	C29H36N4O4	504.631	5 / 0	3.6	No
CHEMBL2205042	C17H21ClN2OS	336.878	4 / 2	N/A	N/A
CHEMBL217751	C19H16F3N3O	359.352	6 / 2	3.8	Yes
Dibromosalicil	C14H8Br2O4	400.022	4 / 2	4.7	Yes
3-amino-N-(3-bromo-4-methoxyphenyl)-4-chlorobenzene-1-sulfonamide	C13H12BrClN2O3S	391.664	5 / 2	3.1	Yes
4-(3,4-Dihydro-1H-isoquinolin-2-yl)-8-methoxy-5H-pyrimido[5,4-b]indole	C20H18N4O	330.391	4 / 1	3.7	Yes
MLS001138748	C25H28N4O6	480.521	7 / 3	3.3	Yes
SCHEMBL4376343	C19H28Cl2N2O2	387.345	3 / 1	N/A	N/A
1-(4-ethoxyphenyl)-3-(2-fluoro-5-methylphenyl)urea	C16H17FN2O2	288.322	3 / 2	3.3	Yes
CHEMBL179870	C25H27N3O2	401.51	4 / 1	4.6	Yes
CHEMBL3979822	C22H28BrN3O2S	478.449	5 / 2	4.1	Yes
SMR000072988	C17H15ClN2O4	346.767	5 / 1	3.8	Yes
CHEMBL3394262	C40H48N14O6	820.916	18 / 5	N/A	No
MLS000065772	C13H15N3OS3	325.463	6 / 1	4.0	Yes
CHEMBL2178571	C36H48N4O3	584.805	5 / 2	5.5	No
SCHEMBL18442513	C36H48N4O3	584.805	5 / 2	5.5	No
SCHEMBL256565	C25H29ClF3N5O5S	604.042	10 / 2	4.5	No
SMR000123112	C21H23FN2O5S	434.482	7 / 1	3.7	Yes
CHEMBL2164612	C40H43BF4N2O4	702.598	10 / 1	N/A	No
CHEMBL3958494	C22H27N5OS	409.552	6 / 0	3.3	Yes
CHEMBL3913062	C22H27N5OS	409.552	6 / 0	3.3	Yes
CHEMBL3983937	C22H27N5OS	409.552	6 / 0	3.3	Yes
CHEMBL3901211	C22H27N5OS	409.552	6 / 0	3.3	Yes
CHEMBL590001	C35H49N5O7	651.805	9 / 2	4.1	No
CHEMBL2311023	C63H106N22O11	1347.68	17 / 19	-2.5	No
CHEMBL3977508	C18H17Cl2N3O5S	458.31	8 / 4	-0.5	Yes
MLS000862798	C22H22N2S	346.492	1 / 1	5.2	No
MLS003119411	C23H28FN3O3	413.493	5 / 1	3.9	Yes
CHEMBL1435351	C25H21FN2O5S2	512.57	9 / 2	6.4	No
CHEMBL31662	C27H22O5	426.468	5 / 2	4.5	Yes
1-ethyl-N-[4-(2-furoylamino)phenyl]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide	C23H20N4O4	416.437	6 / 2	2.4	Yes
CHEMBL2023454	C18H12FN3	289.313	3 / 0	3.9	Yes
CHEMBL1081848	C20H21ClN2O2	356.85	2 / 2	4.6	Yes
CHEMBL320071	C20H22ClNO2	343.851	3 / 0	4.2	Yes
7-(4-ethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide	C21H22N6O2	390.447	6 / 2	3.3	Yes
CHEMBL266870	C61H85N15O11	1204.44	14 / 12	2.2	No
BDBM65291	C25H33FNO5P	477.513	7 / 3	1.4	Yes
MLS000054353	C18H14ClFN2O5	392.767	7 / 1	3.0	Yes
CHEMBL394160	C29H40ClFN4O	515.114	5 / 1	5.1	No
CHEMBL3938269	C19H14ClN3	319.792	3 / 1	4.6	Yes
MLS000417245	C22H19N5OS	401.488	5 / 1	5.0	Yes
AC1O3BXW	C18H20N2O4S	360.428	5 / 1	2.4	Yes
MLS000686201	C17H18N6O2S	370.431	7 / 1	1.0	Yes
MLS000388876	C14H14N2O2S	274.338	5 / 1	3.2	Yes
CHEMBL488069	C16H14Cl2F3NO	364.189	5 / 0	5.4	No
AC1MPABP	C23H25N3O4S	439.53	6 / 3	3.7	Yes
CHEMBL309922	C30H38N4O3S	534.719	5 / 2	4.4	No
CHEMBL572080	C30H29ClN4O2	513.038	5 / 2	6.2	No
CHEMBL249034	C17H19ClN4O2	346.815	5 / 2	3.9	Yes
C22H31BrN2O5S	C22H31BrN2O5S	515.463	8 / 3	N/A	No
CHEMBL434815	C30H33N3O2	467.613	4 / 1	6.9	No
SCHEMBL2948159	C22H25ClO3S	404.949	4 / 1	5.1	No
N'-[1-(2-thienyl)ethylidene]cyclopropanecarbohydrazide	C10H12N2OS	208.279	3 / 1	2.0	Yes
CHEMBL294472	C25H36O3	384.56	3 / 1	7.0	No
CHEMBL59540	C25H36O3	384.56	3 / 1	7.0	No
SCHEMBL16343432	C29H28N2O3	452.554	4 / 1	2.5	Yes
CHEMBL285013	C25H28N4O5S	496.582	6 / 1	2.1	Yes
CHEMBL1642761	C24H30N2	346.518	2 / 1	5.4	No
CHEMBL373873	C25H30Cl2N6O	501.456	5 / 1	4.9	No
CHEMBL38304	C28H32N6O4	516.602	6 / 2	3.2	No
BDBM50279801	C106H153N25O32S5	2449.83	40 / 32	-5.0	No
SCHEMBL739957	C48H50N6O7	822.963	9 / 6	5.2	No
SMR000127857	C21H18N2O2	330.387	3 / 1	4.5	Yes
CHEMBL195203	C25H32N4	388.559	4 / 1	6.1	No
CHEMBL54125	C22H21FN4	360.436	4 / 0	4.7	Yes
ethyl 2-[4-(cyanomethyl)-3-oxo-3,4-dihydro-2-quinoxalinyl]acetate	C14H13N3O3	271.276	5 / 0	1.1	Yes
MLS001095734	C20H20N2O4S	384.45	6 / 1	3.4	Yes
SMR000195158	C18H16Cl2O3	351.223	3 / 0	5.1	No
4-[(6,7-diethoxy-4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)methyl]-N-(3-methoxypropyl)benzamide	C24H29N3O5S	471.572	6 / 2	2.9	Yes
CHEMBL2391280	C20H17BrFN3O2	430.277	4 / 1	3.4	Yes
2-(4-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile	C21H14FNO	315.347	3 / 0	4.7	Yes
MLS000551030	C16H14N2O2	266.3	3 / 2	3.2	Yes
SMR000012485	C20H22F3N5O2S	453.484	9 / 1	3.3	Yes
MLS003117888	C20H23FN2O3	358.413	5 / 2	3.1	Yes
CHEMBL249207	C26H29BrClFN2O	519.883	3 / 0	6.2	No
Benzotriazol-5-amine, 1-phenyl-	C12H10N4	210.24	3 / 1	2.1	Yes
CHEMBL481508	C18H27N3O2S2	381.553	6 / 0	5.8	No
MLS001198379	C15H12ClFN4	302.737	4 / 0	4.5	Yes
CHEMBL455588	C20H27N5O3	385.468	7 / 0	2.7	Yes
CHEMBL82360	C17H25ClN2O2	324.849	4 / 1	3.0	Yes
(2E)-3-(2-chlorophenyl)-N-isopropyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acrylamide	C22H22ClN3O2	395.887	4 / 0	5.0	Yes
CHEMBL3403625	C22H17F3N2O5	446.382	9 / 1	3.3	Yes
N-(3,5-dimethylphenyl)cyclopentanecarboxamide	C14H19NO	217.312	1 / 1	3.4	Yes
AC1PMN3Z	C24H26N4O2	402.498	3 / 1	3.9	Yes
CHEMBL3085807	C60H88N18O13	1269.48	16 / 17	-1.1	No
CID 44566179	C205H333N63O53S	4560.37	67 / 71	-16.3	No
CHEMBL2407175	C24H36N4O3	428.577	5 / 0	2.7	Yes
CHEMBL314226	C15H17FN6	300.341	5 / 2	1.6	Yes
DIETHYL ETHYLPHOSPHONATE	C6H15O3P	166.157	3 / 0	0.6	Yes
SMR000145689	C23H15N3O5	413.389	6 / 2	4.6	Yes
AF-353	C14H17IN4O2	400.22	6 / 2	2.8	Yes
(4-Chloro-phenyl)-acetic acid (2-hydroxy-3-methyl-benzylidene)-hydrazide	C16H15ClN2O2	302.758	3 / 2	3.4	Yes
CHEMBL3883388	C27H27Cl2FN4O3	545.436	7 / 0	6.0	No
CHEMBL1915037	C15H13Cl2N5O	350.203	6 / 2	3.0	Yes
MLS000730737	C19H16FN5O3S2	445.487	7 / 1	2.8	Yes
CHEMBL338501	C21H14Cl2N4	393.271	3 / 1	5.0	Yes
AC1LJP8I	C18H18ClFN2O2	348.802	4 / 0	3.7	Yes
MLS000761483	C20H19ClN2O	338.835	3 / 1	4.5	Yes
MLS001196566	C20H22ClNO3S	391.91	5 / 2	N/A	N/A
MLS000851390	C11H7Cl2N3O3S	332.155	4 / 2	3.6	Yes
N,N-diethyl-4-[(E)-2-nitrovinyl]aniline	C12H16N2O2	220.272	3 / 0	3.4	Yes
3-(Piperidine-1-sulfonyl)-N-thiophen-2-ylmethyl-benzenesulfonamide	C16H20N2O4S3	400.526	7 / 1	2.1	Yes
CHEMBL2409013	C25H29N7OS	475.615	6 / 1	3.7	Yes
SMR000024980	C15H10F7NO	353.24	8 / 0	4.2	Yes
ethyl 3-[({1-[(4-chlorophenyl)sulfonyl]cyclopropyl}carbonyl)amino]benzoate	C19H18ClNO5S	407.865	5 / 1	3.8	Yes
MLS000045276	C22H17N3O4	387.395	5 / 1	2.0	Yes
N-[2-(4-chlorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide	C17H16ClNO4	333.768	4 / 1	3.2	Yes
MLS000911803	C26H28Cl2N6O3S	575.509	8 / 2	6.1	No
MLS001157382	C19H23BrN2O2S	423.369	4 / 1	4.0	Yes
CHEMBL3896467	C31H32ClF3N6OS	629.143	11 / 2	7.8	No
MLS001177987	C20H22N2O	306.409	2 / 2	4.2	Yes
CHEMBL3759541	C35H36N4O4	576.697	5 / 3	4.7	No
MLS001074969	C29H32BrN3O5	582.495	5 / 0	4.4	No
CHEMBL3959631	C27H30ClN3OS	480.067	4 / 1	6.7	No
CHEMBL558564	C20H20Cl5N5O	523.664	4 / 3	N/A	No
CHEMBL1472919	C24H28FN3O3S	457.564	5 / 1	4.0	Yes
9-(hydroxyimino)-9H-fluorene-2,7-disulfonamide	C13H11N3O5S2	353.367	8 / 3	0.4	Yes
CHEMBL3917128	C34H35NO6	553.655	6 / 1	6.9	No
N-[4-(dibenzylsulfamoyl)phenyl]acetamide	C22H22N2O3S	394.489	4 / 1	3.2	Yes
CHEMBL3921107	C26H30Cl2F3N3O2	544.44	6 / 2	5.4	No
MLS001082936	C23H34N2O5	418.534	5 / 0	2.6	Yes
2-amino-3-benzoyl-N-(2-chlorophenyl)indolizine-1-carboxamide	C22H16ClN3O2	389.839	3 / 2	5.5	No
CHEMBL3937055	C16H19F2N3O5S	403.401	8 / 2	0.6	Yes
CHEMBL402633	C24H28N6O5S	512.585	9 / 3	1.4	No
MLS001141336	C24H26ClN3O4	455.939	4 / 1	3.4	Yes
CHEMBL438965	C25H25ClN2	388.939	1 / 1	6.4	No
MLS001250385	C18H22N2O5	346.383	5 / 0	3.7	Yes
SR-01000786815	C18H22N2O5	346.383	5 / 0	3.7	Yes
MLS000113955	C11H8BrNO4S	330.152	5 / 1	3.6	Yes
MLS001239329	C25H32ClN3O2S	474.06	5 / 1	N/A	N/A
MLS001164598	C26H28N4O5	476.533	6 / 2	4.0	Yes
CHEMBL44172	C25H31N5O7	513.551	8 / 7	-3.4	No
1-(4-chlorophenyl)-3-pyridin-4-ylurea	C12H10ClN3O	247.682	2 / 2	2.0	Yes
CHEMBL330570	C35H36Cl2N2O3S2	667.704	6 / 0	7.2	No
CHEMBL3930467	C25H24F2N2O3	438.475	7 / 1	4.5	Yes
AC1MGH8D	C20H24BrNO5	438.318	6 / 2	N/A	N/A
CHEMBL3426702	C40H43N5O6	689.813	8 / 5	4.1	No
3-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]thiophene-2-carboxamide	C14H15ClN2O3S2	358.855	5 / 1	2.9	Yes
MLS002607890	C19H21NO2	295.382	3 / 0	3.3	Yes
CHEMBL1287997	C22H26N6O2	406.49	7 / 1	4.1	Yes
CHEMBL3692739	C16H20ClN5O2S	381.879	7 / 1	1.9	Yes
tolylpiperidine, 18n	C22H23NO3S	381.49	4 / 1	4.7	Yes
CHEMBL3143254	C41H52FN9O6	785.922	9 / 7	2.7	No
CHEMBL231713	C25H19ClFNO2	419.88	4 / 0	5.5	No
AC1ORKDO	C15H19N5O2S	333.41	6 / 1	1.9	Yes
CHEMBL1223776	C25H35N3O	393.575	3 / 1	5.4	No
CHEMBL213366	C47H69N7O3	780.115	10 / 9	5.3	No
CHEMBL1440907	C21H24N6O	376.464	6 / 0	2.5	Yes
AC1LPJ7W	C18H18N4O4S	386.426	5 / 3	3.6	Yes
Tyr-Pro-Emp-Phe-NH2	C35H43N5O5	613.759	6 / 5	3.8	No
CHEMBL340073	C17H24NO4S-	338.442	5 / 1	3.5	Yes
MLS001078808	C19H21FN2O2S	360.447	4 / 1	3.9	Yes
CHEMBL3265141	C33H39FO5	534.668	6 / 1	7.5	No
SMR000047551	C17H11ClN4O2S	370.811	6 / 0	3.8	Yes
CHEMBL156307	C21H23N7O2S	437.522	7 / 1	3.2	Yes
CHEMBL1076276	C22H26N4S2	410.598	5 / 2	6.2	No
SMR000004969	C26H29ClN6O3	509.007	7 / 1	N/A	No
MLS000087136	C23H21ClN4O4	452.895	6 / 1	4.4	Yes
CHEMBL2153673	C28H27Cl2N5O3S	584.516	5 / 2	5.6	No
CHEMBL3765337	C19H23N3O3S	373.471	4 / 0	2.8	Yes
CHEMBL331539	C21H25N5	347.466	4 / 0	4.7	Yes
CHEMBL17202	C28H29N5O4	499.571	5 / 2	5.5	No
CID 53633248	C28H29N5O4	499.571	5 / 2	5.5	No
AC1NW90O	C14H11Cl2N3O3	340.16	5 / 1	3.4	Yes
CHEMBL561028	C24H27NO	345.486	2 / 0	4.5	Yes
CHEMBL565206	C24H27NO	345.486	2 / 0	4.5	Yes
MLS000112244	C15H13N3O2S	299.348	6 / 1	3.0	Yes
MLS003106542	C11H14N2O2	206.245	3 / 1	1.5	Yes
CHEMBL306197	C25H32N2O	376.544	2 / 1	6.0	No
CHEMBL134023	C32H44N8O8	668.752	9 / 9	-0.8	No
CHEMBL37699	C25H20BrN3O2	474.358	3 / 1	5.1	No
CHEMBL1258494	C24H33N3O2	395.547	4 / 1	4.2	Yes
SCHEMBL460059	C25H28N4O4	448.523	8 / 1	0.3	Yes
CHEMBL3287047	C31H35F3N4O3	568.641	8 / 3	7.1	No
MLS000676065	C20H17Cl2N3O	386.276	3 / 0	4.5	Yes
CHEMBL3924062	C21H28N4O3	384.48	6 / 1	4.2	Yes
CHEMBL1644237	C20H21N3O3	351.406	6 / 2	4.1	Yes
CHEMBL1093559	C28H17F5N2O4S	572.506	9 / 1	5.6	No
CHEMBL2112935	C23H21N5	367.456	3 / 2	3.9	Yes
1,3-benzodioxole-5-carbaldehyde diphenylhydrazone	C20H16N2O2	316.36	4 / 0	4.9	Yes
BAS 03609370	C21H20F3N3O3S	451.464	9 / 1	3.9	Yes
CHEMBL3937911	C21H26ClFN2O4S	456.957	7 / 1	4.0	Yes
CHEMBL215957	C18H19NO	265.356	2 / 0	4.3	Yes
CHEMBL18388	C20H18N6O2	374.404	6 / 2	3.2	Yes
CHEMBL482369	C20H29F3N4O2S	446.533	9 / 1	2.7	Yes
CHEMBL1170635	C38H54N10O7	762.913	9 / 10	-1.6	No
CHEMBL323403	C24H23NO3S	405.512	5 / 0	5.9	No
2-amino-6,7-dimethoxyquinoline-3-carboxamide	C12H13N3O3	247.254	5 / 2	1.2	Yes
(3,5-dimethyl-1,2-oxazol-4-yl)methyl adamantane-1-carboxylate	C17H23NO3	289.375	4 / 0	3.4	Yes
SMR000032427	C17H19N3O3	313.357	4 / 0	0.5	Yes
CHEMBL1710306	C16H15ClN5O6PS	471.809	11 / 3	0.5	No
CHEMBL1290522	C25H29F3N4O3	490.527	8 / 3	3.1	Yes
CHEMBL47177	C33H35N7O2	561.69	7 / 1	5.4	No
CHEMBL295532	C33H35N7O2	561.69	7 / 1	5.4	No
CHEMBL3287627	C20H20Cl2F2N2O	413.29	4 / 2	5.1	No
CHEMBL431636	C26H30N2O5S2	514.655	7 / 3	3.9	No
CHEMBL392836	C21H15Cl3N2O	417.714	3 / 0	6.8	No
CHEMBL3685873	C24H27N3O3	405.498	4 / 2	4.0	Yes
CHEMBL210427	C27H25Cl2N3O4S	558.474	6 / 2	5.8	No
CHEMBL3427232	C23H29NO2	351.49	3 / 0	4.9	Yes
CHEMBL3937066	C23H29NO2	351.49	3 / 0	4.9	Yes
CHEMBL343256	C19H21N5O	335.411	4 / 1	4.5	Yes
SMR000633928	C25H31N3O5S	485.599	6 / 1	2.5	Yes
MLS003265714	C29H37N7O3	531.661	8 / 1	4.2	No
MLS001159884	C20H25N3O4S	403.497	6 / 1	2.7	Yes
CHEMBL1917395	C16H9ClF2O3	322.692	5 / 1	4.3	Yes
CHEMBL1644486	C20H19ClN2	322.836	1 / 1	4.0	Yes
2-(4-methoxy-3-nitrophenyl)-2-oxoethyl 4-(acetylamino)benzoate	C18H16N2O7	372.333	7 / 1	2.2	Yes
MLS003130083	C29H34FN3O3	491.607	6 / 1	4.6	Yes
CHEMBL2111822	C15H19NO6S	341.378	7 / 3	-2.1	Yes
CHEMBL1202052	C22H39N3O3	393.572	4 / 1	3.1	Yes
MLS002156048	C18H22N2O6	362.382	7 / 1	3.0	Yes
CHEMBL358948	C19H15N3O2S2	381.468	5 / 1	3.2	Yes
AC1M8JC3	C24H26N4O3	418.497	5 / 0	3.7	Yes
CHEMBL434667	C15H10Cl3N3O	354.615	2 / 1	5.2	No
SMR000091760	C20H15N5O3S	405.432	7 / 0	2.8	Yes
CHEMBL196259	C16H16N8	320.36	6 / 1	2.3	Yes
MLS001083261	C23H30ClN3O3	431.961	4 / 0	4.3	Yes
CHEMBL76086	C31H41N5O7S2	659.817	10 / 7	-0.3	No
CHEMBL310681	C31H41N5O7S2	659.817	10 / 7	-0.3	No
CHEMBL80626	C31H41N5O7S2	659.817	10 / 7	-0.3	No
CHEMBL307614	C31H41N5O7S2	659.817	10 / 7	-0.3	No
BAS 10217455	C13H13N3O3S2	323.385	5 / 1	1.5	Yes
MLS001236705	C19H20ClN3O5S2	469.955	7 / 2	3.2	Yes
CHEMBL288450	C23H26N4O2S	422.547	6 / 0	3.2	Yes
CHEMBL368265	C36H48N4O2	568.806	5 / 1	4.6	No
SMR000000828	C26H22N2O6S	490.53	7 / 2	3.8	Yes
CHEMBL3397986	C30H40ClFN4O2	543.124	5 / 0	4.5	No
CHEMBL58167	C24H30N4O3	422.529	4 / 4	2.3	Yes
BDBM65164	C22H36NO4PS	441.567	6 / 3	1.1	Yes
BDBM65165	C22H36NO4PS	441.567	6 / 3	1.1	Yes
CHEMBL1672280	C12H4BrFN2S	307.14	4 / 0	3.9	Yes
CHEMBL308803	C13H19N3O5S	329.371	9 / 2	N/A	N/A
SMR000207614	C14H14N2O2	242.278	3 / 1	2.0	Yes
MLS003121991	C17H12Cl2F3NO	374.184	4 / 1	5.3	No
SMR001291542	C20H15FN2O	318.351	3 / 2	3.9	Yes
CHEMBL3394753	C35H51FN4O4	610.815	8 / 2	6.2	No
AC1N6VA5	C17H24N2O7S	400.446	7 / 1	1.0	Yes
CHEMBL3402538	C13H17ClN4O2S	328.815	5 / 1	1.7	Yes
NSC515412	C13H13N5	239.282	4 / 1	2.4	Yes
CHEMBL411504	C24H31N3O4S	457.589	6 / 0	4.1	Yes
CHEMBL3915356	C29H20Cl2F3N3O	554.394	6 / 2	7.0	No
CHEMBL3663396	C25H26N2O3	402.494	4 / 0	4.9	Yes
CHEMBL605109	C29H26Cl2N4O3	549.452	4 / 2	4.6	No
CHEMBL307327	C27H34N2O2	418.581	3 / 0	5.2	No
MLS001235955	C24H25N3O5	435.48	5 / 1	2.8	Yes
CHEMBL93168	C29H31BrN2O	503.484	2 / 0	6.1	No
CHEMBL3667561	C18H19BrN2O3S2	455.385	5 / 1	3.7	Yes
CHEMBL1486479	C18H16BrN5	382.265	4 / 1	4.6	Yes
N-[3-(6-methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]acetamide	C13H14N4OS	274.342	4 / 1	1.3	Yes
SMR000105347	C13H16N4O2S	292.357	6 / 0	2.3	Yes
CHEMBL1437576	C18H17F3N2O4S	414.399	8 / 1	3.4	Yes
CHEMBL49950	C22H33N5O3	415.538	7 / 1	1.8	Yes
MLS000924981	C20H21NO5S	387.45	6 / 0	3.4	Yes
CHEMBL315101	C13H17N5	243.314	4 / 2	3.1	Yes
CHEMBL3818128	C19H23ClFN	319.848	2 / 1	N/A	N/A
CHEMBL2058899	C20H21F3N4O4S	470.467	10 / 0	2.0	Yes
CHEMBL1085560	C24H26N4	370.5	4 / 0	4.5	Yes
CHEMBL1822863	C24H26N4	370.5	4 / 0	4.5	Yes
CHEMBL386290	C21H23N5O2	377.448	6 / 3	2.0	Yes
CHEMBL3954046	C21H21N7O2	403.446	7 / 2	2.4	Yes
CHEMBL195566	C22H23FN2O2	366.436	4 / 1	4.5	Yes
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide	C25H29N5O2	431.54	5 / 1	2.1	Yes
CHEMBL367875	C21H27N3OS	369.527	4 / 0	3.4	Yes
CHEMBL1688475	C25H26O4	390.479	4 / 1	5.5	No
u-74389g	C41H54N6O6	726.919	12 / 2	N/A	No
MLS000084280	C15H17N3O	255.321	2 / 1	1.8	Yes
4-(furan-2-yl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine	C12H15N5O	245.286	6 / 1	1.7	Yes
MLS000325386	C17H13BrClN5O4	466.676	6 / 1	4.1	Yes
SMR000211571	C16H20BrNS2	370.367	3 / 1	N/A	N/A
CHEMBL1900596	C16H17F2N3O3S	369.387	6 / 1	1.7	Yes
MLS003509449	C38H53N5O4	643.873	5 / 1	6.4	No
SCHEMBL4536874	C20H19F4NO5	429.368	9 / 1	3.5	Yes
CHEMBL350554	C37H38N4O6S	666.793	7 / 1	6.3	No
CID 136859397	C43H32N10Na4O17S4	1180.98	18 / 8	N/A	No
MLS001116732	C19H20N4O5S2	448.512	9 / 1	2.5	Yes
MLS001236176	C18H18FN5O2S	387.433	7 / 1	2.5	Yes
CHEMBL3972873	C27H32N6O	456.594	5 / 2	2.2	Yes
CHEMBL3981053	C27H32N6O	456.594	5 / 2	2.2	Yes
MLS001080910	C26H32N2O6	468.55	6 / 1	4.0	Yes
CHEMBL3827623	C26H36N6O3	480.613	6 / 0	3.9	Yes
AC1NJXT4	C25H24N2O5S	464.536	6 / 1	3.9	Yes
CHEMBL300353	C25H28N4S	416.587	4 / 1	5.6	No
CHEMBL57589	C27H34Cl2N2O3	505.48	4 / 0	5.8	No
4-({1-phenyl-2-[(phenylsulfonyl)amino]ethyl}amino)benzenesulfonamide	C20H21N3O4S2	431.525	7 / 3	2.7	Yes
CHEMBL1090526	C20H24FN3O	341.43	5 / 0	2.7	Yes
CHEMBL3577985	C51H66N12O9	991.164	10 / 9	1.0	No
MLS002155617	C26H27FN4O8S	574.58	11 / 4	N/A	No
Phomactin A	C20H30O4	334.456	4 / 2	1.3	Yes
CHEMBL2373416	C20H30O4	334.456	4 / 2	1.3	Yes
SMR000164019	C22H29NO3	355.478	4 / 0	4.2	Yes
CHEMBL116108	C31H31N5O5S	585.679	10 / 1	6.0	No
AC1M7D1M	C23H30N2O3	382.504	4 / 1	3.4	Yes
MLS000718851	C22H23NO6S	429.487	8 / 0	3.1	Yes
CHEMBL3288289	C40H49N9O4S	751.951	8 / 4	3.2	No
SMR000144135	C17H18BrNO2	348.24	2 / 1	3.8	Yes
CHEMBL408242	C36H37Cl2N3O2S	646.671	5 / 0	7.5	No
SMR000280375	C31H37FN4O4	548.659	6 / 2	3.7	No
CHEMBL172944	C39H47FN4O2	622.829	6 / 1	5.7	No
CHEMBL542783	C23H34ClNO3	407.979	4 / 2	N/A	N/A
4-(4-Fluorobenzoyl)piperidine	C12H14FNO	207.248	3 / 1	1.7	Yes
CHEMBL1524350	C28H29N3O4	471.557	4 / 1	3.7	Yes
3-hydroxy-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one	C15H18O5	278.304	5 / 1	1.6	Yes
CHEMBL60435	C23H33N3O3	399.535	5 / 1	1.8	Yes
MLS001004660	C21H18FN3O	347.393	4 / 1	3.9	Yes
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide	C24H23FN4O	402.473	4 / 1	4.3	Yes
MLS000830224	C15H8BrF6NO	412.129	7 / 1	5.2	No
CHEMBL2364563	C14H21N6O13P3-4	574.272	18 / 4	-4.5	No
CHEMBL1934127	C28H28ClN3O	458.002	2 / 2	5.4	No
MLS000058168	C25H24N4O6	476.489	8 / 1	3.3	Yes
SMR000600564	C27H29FN4O4	492.551	6 / 2	2.2	Yes
CHEMBL57258	C28H32ClNO11	594.01	12 / 2	4.3	No
MLS002159427	C17H14FN3O	295.317	4 / 1	2.5	Yes
CHEMBL2170801	C22H30ClN5O2	431.965	6 / 3	4.2	Yes
AC1M8PTL	C12H12N4O2S	276.314	6 / 1	1.4	Yes
nocathiacin acid	C58H56N12O18S5	1369.45	30 / 9	1.9	No
CHEMBL468370	C16H11N3O	261.284	4 / 1	3.2	Yes
CHEMBL406000	C60H74N12O10	1123.33	11 / 12	3.1	No
CHEMBL2089347	C27H24ClN5O2	485.972	6 / 3	4.2	Yes
CHEMBL563305	C30H34N2O	438.615	2 / 1	5.9	No
MLS000553312	C22H26Cl2N4O2	449.376	3 / 2	5.4	No
AC1MJLIS	C22H26Cl2N4O2	449.376	3 / 2	5.4	No
CHEMBL204455	C23H21NO3	359.425	4 / 2	4.6	Yes
carboxylic acid agonist, 14	C23H21NO3	359.425	4 / 2	4.6	Yes
CHEMBL207753	C23H21NO3	359.425	4 / 2	4.6	Yes
4-hydroxy-6-(2-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile	C18H13N3O2	303.321	4 / 1	2.5	Yes
AC1O5EOP	C16H15ClN2O2	302.758	2 / 2	3.9	Yes
CHEMBL72117	C15H18N4O2	286.335	3 / 1	2.2	Yes
CHEMBL571683	C30H33N3O4	499.611	6 / 0	4.6	Yes
CHEMBL577518	C30H33N3O4	499.611	6 / 0	4.6	Yes
CHEMBL566389	C30H33N3O4	499.611	6 / 0	4.6	Yes
CHEMBL382194	C18H20IN7O4	525.307	8 / 5	0.4	No
MLS001209709	C15H13N5O3	311.301	6 / 0	2.8	Yes
CHEMBL309835	C26H29NO5S	467.58	6 / 2	5.4	No
CHEMBL88548	C18H15Cl3N4O	409.695	3 / 2	5.2	No
MLS001116607	C30H42FN5O3	539.696	6 / 1	4.4	No
AC1PL0DL	C19H22FN3O3S	391.461	6 / 2	2.9	Yes
MLS001031372	C28H29N3O3	455.558	4 / 0	3.6	Yes
SMR000178156	C18H11N3O4	333.303	5 / 0	3.2	Yes
MLS001082701	C20H18N2O6	382.372	7 / 1	2.8	Yes
CHEMBL3655617	C17H11N5O2	317.308	6 / 1	1.5	Yes
CHEMBL96847	C26H29N3O6S	511.593	7 / 1	4.1	No
MLS003123479	C17H14ClFN2O	316.76	3 / 2	3.7	Yes
AC1N31UB	C20H15NO4	333.343	5 / 0	3.8	Yes
SMR000143218	C16H13ClN2OS	316.803	4 / 0	4.6	Yes
CHEMBL315994	C30H32N4O6S2	608.728	8 / 4	4.3	No
ChemDiv3_009395	C23H24N2O2S	392.517	4 / 1	4.9	Yes
4-Benzylpiperidine	C12H17N	175.275	1 / 1	2.5	Yes
SMR000002600	C19H30N4O3S	394.534	6 / 1	1.4	Yes
MLS001217849	C20H27N3OS	357.516	4 / 1	4.7	Yes
MLS000572570	C15H15ClN4O	302.762	3 / 2	2.6	Yes
CHEMBL180742	C26H22Cl2O4	469.358	4 / 2	6.4	No
CHEMBL399843	C26H29F3N4O6S	582.595	11 / 0	4.3	No
CHEMBL1641939	C26H32N2O2	404.554	3 / 1	5.7	No
CHEMBL125742	C23H31N3O2	381.52	4 / 1	3.0	Yes
CHEMBL203804	C23H27Cl2N5O	460.403	5 / 2	5.2	No
CHEMBL439697	C91H124ClN25O13	1811.6	24 / 20	7.1	No
CHEMBL75065	C20H23FINO	439.313	3 / 1	4.6	Yes
CHEMBL297808	C24H26ClNO4S	459.985	5 / 2	5.8	No
MLS001066020	C26H33ClF3N3O3S	560.073	9 / 2	N/A	No
CHEMBL324028	C21H23N3O3	365.433	3 / 1	2.1	Yes
CHEMBL3952345	C13H10N4O4S	318.307	6 / 1	0.6	Yes
CHEMBL3115111	C30H42F3N5O6	625.69	12 / 1	0.6	No
CHEMBL481383	C20H23N5O2	365.437	3 / 0	3.6	Yes
{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetonitrile	C17H13N3O2S	323.37	5 / 0	3.1	Yes
SCHEMBL1671846	C20H21N7O	375.436	6 / 0	2.3	Yes
MLS000773335	C23H24N4O4S	452.529	7 / 2	2.8	Yes
CHEMBL598037	C20H21NO2	307.393	3 / 1	3.6	Yes
MLS003115968	C21H20N2O3S3	444.582	6 / 2	4.9	Yes
MLS000068755	C22H18ClN5O	403.87	4 / 1	4.7	Yes
CHEMBL3127149	C19H19N3O2S	353.44	5 / 1	5.1	No
CHEMBL296448	C16H18N6	294.362	5 / 3	3.0	Yes
CHEMBL3692996	C18H15Cl2NO4S	412.281	5 / 1	3.8	Yes
CHEMBL3286417	C19H22O4	314.381	4 / 1	3.3	Yes
CHEMBL1933396	C13H19FN2O2S	286.365	5 / 0	1.8	Yes
CHEMBL439281	C39H47N7O6S	741.908	8 / 6	2.9	No
CHEMBL540064	C28H40ClFN2O3	507.087	5 / 1	N/A	No
CHEMBL542474	C28H40ClFN2O3	507.087	5 / 1	N/A	No
2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide	C14H15ClN2O	262.737	1 / 2	3.0	Yes
CHEMBL1921928	C29H41N2O2S+	481.719	4 / 0	5.9	No
CHEMBL561167	C18H22N4O3	342.399	4 / 1	3.3	Yes
ASN 12748324	C20H24N2O6S	420.48	7 / 2	2.7	Yes
CHEMBL72007	C19H20N4O	320.396	3 / 2	4.1	Yes
MLS003122265	C19H16FN3O4S	401.412	6 / 1	3.2	Yes
NSC660296	C17H16O2	252.313	2 / 0	3.4	Yes
CHEMBL384979	C18H12Br2N2O4	480.112	5 / 1	4.2	Yes
CHEMBL115612	C27H28N6O3	484.56	6 / 3	3.2	Yes
CHEMBL2151617	C18H18F3N3O2	365.356	7 / 0	3.1	Yes
CHEMBL1914491	C20H15ClO6S	418.844	6 / 1	3.5	Yes
CHEMBL342126	C34H34F4N4O4	638.664	9 / 2	6.1	No
butenafine	C23H27N	317.476	1 / 0	6.3	No
MLS003675053	C22H27NO5S	417.52	6 / 0	3.9	Yes
CHEMBL2326200	C22H25NO3	351.446	3 / 1	4.3	Yes
MLS001229720	C20H21FN2O2	340.398	3 / 1	3.4	Yes
SCHEMBL17043222	C24H26N4O2	402.498	5 / 0	3.2	Yes
MLS002169279	C23H26N4O3	406.486	4 / 2	2.8	Yes
CHEMBL46754	C37H56NO5PS	657.891	6 / 0	12.6	No
7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile	C13H7N5O2	265.232	5 / 0	1.2	Yes
ASN 10014898	C17H18ClFN2O2	336.791	3 / 1	2.7	Yes
CHEMBL3577956	C20H29N3O2	343.471	4 / 0	1.6	Yes
CHEMBL3937763	C25H24N4O4	444.491	8 / 1	1.2	Yes
SCHEMBL1880639	C25H24N4O4	444.491	8 / 1	1.2	Yes
SCHEMBL1880072	C25H24N4O4	444.491	8 / 1	1.2	Yes
CHEMBL489094	C25H33FN4O	424.564	5 / 2	3.3	Yes
896075-95-9	C23H22N2O7	438.436	8 / 0	2.3	Yes
CHEMBL119774	C29H34F3N3O3	529.604	7 / 0	5.6	No
CHEMBL1086755	C27H32Cl2N4O	499.48	3 / 1	5.5	No
CHEMBL3736483	C25H32N6O6	512.567	8 / 5	2.4	No
MLS000559294	C21H14N2O2S2	390.475	5 / 0	5.4	No
AC1LWMA3	C17H19NO3	285.343	4 / 2	3.9	Yes
SCHEMBL6924756	C26H25N7O	451.534	6 / 0	3.9	Yes
(2,4-dimethoxybenzyl)(1-ethylpropyl)amine	C14H23NO2	237.343	3 / 1	3.1	Yes
AC1NK1YF	C22H23NO5	381.428	5 / 2	2.8	Yes
MLS000108321	C16H13FO4	288.274	5 / 1	3.2	Yes
AC1MDXZY	C17H16F2O4	322.308	6 / 0	3.5	Yes
MLS000718003	C18H20N4O2	324.384	4 / 2	2.4	Yes
MLS001195501	C17H19NO2	269.344	3 / 1	3.2	Yes
AC1MD5VW	C15H9ClFNO2	289.69	3 / 1	3.4	Yes
CHEMBL3939625	C16H11Cl2N3O3S2	428.302	6 / 1	3.7	Yes
CHEMBL3901297	C38H37ClF3N5O3S	736.251	10 / 3	9.8	No
AC1M8P9W	C21H26N2O4	370.449	4 / 2	3.3	Yes
CHEMBL3634916	C68H105N23O13	1452.74	18 / 20	-3.6	No
2-amino-4-(1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile	C15H10N4O3	294.27	7 / 1	2.2	Yes
CHEMBL3288658	C24H18BrN3O2	460.331	3 / 0	5.3	No
CHEMBL486958	C23H21Cl3N4O	475.798	4 / 0	7.2	No
CHEMBL233404	C24H26N2O	358.485	2 / 1	4.9	Yes
methyl 2-amino-4-(3,4-dichlorophenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate	C18H16Cl2N2O4	395.236	5 / 1	3.3	Yes
AC1LO53N	C24H24N2OS	388.529	3 / 0	5.0	Yes
CHEMBL1395346	C24H23FN2O4	422.456	6 / 2	1.7	Yes
SCHEMBL509214	C23H21F3N2O2	414.428	6 / 1	5.2	No
CHEMBL2397017	C30H29N3O4	495.579	6 / 2	4.2	Yes
SMR000109040	C15H13NO4S2	335.392	7 / 0	3.8	Yes
CHEMBL206982	C26H26F2N4O5S	544.574	10 / 1	2.9	No
SCHEMBL342185	C18H12ClIN2O3S	498.719	5 / 1	4.5	Yes
AC1NRHIS	C17H11Cl2N3O	344.195	3 / 1	4.5	Yes
MLS002183003	C19H19NO3	309.365	3 / 1	4.2	Yes
MLS000882741	C30H28FNO	437.558	2 / 0	6.6	No
SMR000059935	C13H14F3NO4	305.253	7 / 2	1.8	Yes
AC1LFMYV	C17H25BrN2	337.305	2 / 0	3.9	Yes
AC1OMV1Z	C21H28N2O3	356.466	3 / 3	4.2	Yes
CHEMBL3956769	C26H33NO2	391.555	3 / 0	6.0	No
CHEMBL3427239	C26H33NO2	391.555	3 / 0	6.0	No
SMR000062656	C19H25N3O2S	359.488	4 / 1	3.2	Yes
NCGC00090226-01	C27H40N6O2	480.657	7 / 0	3.9	Yes
CHEMBL1917358	C24H35N3O2S	429.623	5 / 0	4.9	Yes
DEXTRO-CAMPHORIC P-PHENETIDIDE	C18H25NO4	319.401	4 / 2	3.0	Yes
N-(4-methylbenzyl)-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)urea	C18H19N3O2S	341.429	3 / 2	2.5	Yes
2-(3,4-Dimethoxyphenyl)-1H-indene-1,3(2H)-dione	C17H14O4	282.295	4 / 0	2.9	Yes
CHEMBL2397302	C23H29ClN4O	412.962	5 / 0	4.3	Yes
MLS000389682	C18H15ClN4O3	370.793	5 / 1	3.6	Yes
UPCMLD02ASTW001224	C34H36FN3O4	569.677	5 / 0	4.8	No
MLS000767700	C20H20N2O4	352.39	5 / 1	2.9	Yes
BDBM50349278	C22H20Cl2N4O3	459.327	3 / 2	3.0	Yes
CHEMBL3329375	C20H19FN2O3	354.381	4 / 1	3.3	Yes
CHEMBL3298692	C32H38N4O6	574.678	8 / 6	3.9	No
CHEMBL3904946	C24H25FO4	396.458	5 / 2	3.9	Yes
MLS003123533	C18H15F3N2O2	348.325	6 / 2	3.4	Yes
14443-37-9	C6H6N4O2S	198.2	4 / 3	-0.7	Yes
MLS000732542	C23H24N2O2	360.457	4 / 0	3.8	Yes
MLS001073439	C24H24ClN3O2	421.925	4 / 1	4.2	Yes
MLS001110591	C28H26N6O2	478.556	5 / 0	3.3	Yes
CHEMBL288431	C28H32N2O5	476.573	7 / 3	N/A	N/A
MLS001117089	C16H16N2O4S	332.374	5 / 2	2.1	Yes
CHEMBL175781	C22H23Cl2N3O	416.346	3 / 0	5.0	Yes
4-tert-butyl-N-[2-(2-fluorophenoxy)ethyl]benzamide	C19H22FNO2	315.388	3 / 1	4.6	Yes
N'-(1-benzyl-4-piperidinylidene)-3-hydroxy-2-naphthohydrazide	C23H23N3O2	373.456	4 / 2	4.1	Yes
CHEMBL221681	C24H28BrN3O3	486.41	5 / 1	4.9	Yes
CHEMBL3936958	C20H22F3N3O3S	441.469	8 / 1	3.8	Yes
MLS003120418	C25H25N3O3	415.493	4 / 2	3.5	Yes
3-(4-chlorophenoxy)-1-(2-methylphenyl)-4-[(propylamino)methyl]azetidin-2-one	C20H23ClN2O2	358.866	3 / 1	4.3	Yes
CHEMBL1830045	C25H25N3O2	399.494	3 / 0	3.1	Yes
N-(benzylcarbamothioyl)-2-bromobenzamide	C15H13BrN2OS	349.246	2 / 2	4.1	Yes
CHEMBL1927632	C8H7N7O	217.192	7 / 2	-0.1	Yes
MLS001124200	C20H28N2O3S	376.515	4 / 0	3.2	Yes
TCMDC-125610	C19H15BrN2O2S	415.305	4 / 0	5.2	No
CHEMBL208311	C25H30N6O4	478.553	8 / 4	2.7	Yes
MLS003121399	C23H23N3O3S	421.515	6 / 0	5.1	No
CHEMBL3898794	C30H41ClN4O4	557.132	5 / 3	4.8	No
SMR000048110	C20H22ClN3O2	371.865	4 / 1	2.7	Yes
MLS000834357	C28H32F3NO4	503.562	7 / 1	5.5	No
CHEMBL2205816	C18H20N2O	280.371	3 / 1	1.8	Yes
ethyl 4-{[(3-nitro-1H-pyrazol-1-yl)acetyl]amino}benzoate	C14H14N4O5	318.289	6 / 1	1.6	Yes
CHEMBL220398	C9H14IN2O15P3	610.036	15 / 7	-5.5	No
AC1MTPJP	C32H35N3O6S2	621.767	8 / 2	6.1	No
CHEMBL21607	C28H27Cl2N3O2	508.443	3 / 1	6.1	No
CHEMBL217353	C19H19BrN4O3S2	495.41	7 / 0	3.5	Yes
CHEMBL1092748	C30H35F6N3O4S	647.677	11 / 1	5.7	No
Pyrimidin-4-ylacetamide, 9	C20H24N6O3	396.451	7 / 1	1.7	Yes
CHEMBL2322857	C18H20ClF3N4O2	416.829	7 / 0	3.4	Yes
CHEMBL270853	C30H34N6OS	526.703	6 / 0	4.4	No
2-(2,5-dimethylphenoxy)-N-(1,3-thiazol-2-yl)propanamide	C14H16N2O2S	276.354	4 / 1	3.3	Yes
CHEMBL559928	C32H26ClN3O3	536.028	5 / 1	3.7	No
N-1-adamantyl-4-(2-methoxyphenyl)piperazine-1-carboxamide	C22H31N3O2	369.509	3 / 1	3.8	Yes
Enamine_003330	C15H10N4O	262.272	3 / 0	2.1	Yes
CHEMBL1864946	C23H29N3O3	395.503	5 / 1	3.6	Yes
NCGC00012487	C16H15N3O	265.316	4 / 1	3.5	Yes
1-benzyl-5-(4-fluorophenyl)-1H-imidazole-2-thiol	C16H13FN2S	284.352	2 / 1	3.2	Yes
CHEMBL466271	C32H36BrIN4O6	779.47	7 / 3	N/A	No
CHEMBL2387690	C21H17N3O2	343.386	4 / 1	3.7	Yes
CHEMBL3903525	C19H24F2N4O4	410.422	9 / 1	2.8	Yes
CHEMBL420892	C14H16N2O3	260.293	4 / 1	2.2	Yes
CHEMBL2420770	C15H17FN2S	276.373	4 / 0	3.2	Yes
CHEMBL544720	C39H39ClN4O4	663.215	5 / 3	N/A	No
CHEMBL2205606	C20H20F2N2O5S	438.446	8 / 1	3.1	Yes
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile	C14H11ClF3N5O2	373.72	8 / 1	1.8	Yes
CHEMBL2113679	C27H27N3O2	425.532	4 / 2	4.6	Yes
SMR000092165	C20H22N4O	334.423	4 / 1	4.3	Yes
CHEMBL516056	C28H44N2O8S	568.726	10 / 6	N/A	No
SMR000030768	C22H24FN3O2S	413.511	6 / 1	3.4	Yes
CHEMBL321831	C28H42N2O6	502.652	7 / 1	2.1	No
AC1MTBBI	C24H26N2O5S2	486.601	7 / 1	4.5	Yes
SMR000033988	C18H16Cl2N2O	347.239	2 / 3	N/A	N/A
CHEMBL1494281	C25H31N5O2	433.556	6 / 0	4.5	Yes
CHEMBL499729	C32H51N5O4	569.791	7 / 0	4.5	No
CHEMBL2203618	C27H32N4O	428.58	3 / 1	4.1	Yes
SCHEMBL632463	C14H18ClN3O	279.768	3 / 1	3.1	Yes
MLS003269525	C19H17NO2	291.35	3 / 0	4.6	Yes
CHEMBL115710	C28H36F2N2O3	486.604	7 / 0	4.2	Yes
2-hydroxy-1,3-dimethyl-9H-thioxanthen-9-one	C15H12O2S	256.319	3 / 1	3.9	Yes
CHEMBL3893150	C22H20FN7O3	449.446	9 / 0	3.1	Yes
CHEMBL472484	C22H30ClFN2	376.944	3 / 0	5.0	Yes
CHEMBL161710	C21H28N2O	324.468	3 / 1	5.1	No
CHEMBL246041	C15H12N2O3	268.272	3 / 2	2.3	Yes
CHEMBL1162502	C24H39N3	369.597	1 / 0	5.9	No
BDBM50271454	C24H40N3+	370.605	0 / 1	5.5	No
SMR000151112	C21H25N3O5S	431.507	6 / 1	1.4	Yes
BAS 09530603	C21H23F2N5O	399.446	6 / 0	2.6	Yes
CHEMBL609297	C15H19ClN4OS	338.854	5 / 4	N/A	N/A
CHEMBL140749	C22H22FN3OS	395.496	5 / 2	3.7	Yes
CHEMBL105512	C13H23N3S	253.408	4 / 1	3.2	Yes
CHEMBL231464	C29H44O2	424.669	2 / 1	9.6	No
MLS000735317	C22H19N3OS	373.474	3 / 1	3.4	Yes
Maybridge4_004137	C14H20N2O3S	296.385	4 / 2	1.9	Yes
CHEMBL476341	C24H27NO3	377.484	3 / 2	4.3	Yes
CHEMBL541511	C19H26F2N4	348.442	5 / 1	3.1	Yes
5-(2-Morpholin-4-yl-ethylamino)-2-phenoxymethyl-oxazole-4-carbonitrile	C17H20N4O3	328.372	7 / 1	2.4	Yes
2-(3-(benzylsulfonyl)-1H-indol-1-yl)-N-(3,4-dimethylphenyl)acetamide	C25H24N2O3S	432.538	3 / 1	4.5	Yes
SCHEMBL1991690	C16H16ClN3O	301.774	3 / 2	2.1	Yes
CHEMBL143156	C27H30F6N2O2	528.539	9 / 0	5.6	No
CHEMBL3326687	C22H24F2N6O6S	538.527	13 / 0	2.4	No
CHEMBL451255	C15H17N3O	255.321	3 / 1	2.6	Yes
AC1MDJY4	C13H15N3O2	245.282	4 / 2	3.0	Yes
MLS001175729	C28H31NO6	477.557	7 / 1	4.3	Yes
CHEMBL604891	C22H20N2O3	360.413	4 / 0	4.1	Yes
2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid	C16H13ClN2O2S	332.802	4 / 2	4.5	Yes
CHEMBL3742147	C10H5ClN4OS	264.687	5 / 1	2.4	Yes
CHEMBL437260	C88H86F4N16O12	1635.75	22 / 8	9.5	No
CHEMBL99502	C14H17BrN2O2	325.206	2 / 2	2.8	Yes
MLS000054921	C14H15NO3	245.278	3 / 0	1.3	Yes
CHEMBL1395673	C16H16ClN7O3S	421.86	8 / 2	1.2	Yes
MLS000092917	C22H29N5O3S	443.566	5 / 3	2.1	Yes
AC1MFPXB	C22H27NO5	385.46	6 / 3	N/A	N/A
AC1N3J05	C20H27N5	337.471	4 / 0	5.2	No
N~2~-(2,4-dichlorophenyl)-N-(4-methylbenzyl)-N~2~-(phenylsulfonyl)glycinamide	C22H20Cl2N2O3S	463.373	4 / 1	5.1	No
AC1LORZK	C17H19FN2OS	318.41	4 / 0	3.9	Yes
CHEMBL273195	C21H21ClF3N3O3	455.862	7 / 2	4.1	Yes
CHEMBL2205048	C17H20N2OS	300.42	4 / 1	3.4	Yes
MLS001218130	C14H20N6OS	320.415	6 / 2	2.6	Yes
CHEMBL66449	C15H25NO2	251.37	3 / 2	2.1	Yes
CHEMBL1593838	C29H23FN2O4S	514.571	5 / 1	4.6	No
CHEMBL1336257	C22H26N4O3	394.475	7 / 0	4.5	Yes
CHEMBL382826	C22H27Cl2N5O2	464.391	6 / 0	3.5	Yes
CHEMBL287965	C24H24N4O3S	448.541	6 / 1	3.1	Yes
CHEMBL1882512	C18H19N3O3S	357.428	6 / 0	3.3	Yes
AC1LYMJL	C22H21NO3	347.414	3 / 2	4.2	Yes
CHEMBL488690	C27H37ClN6O2	513.083	8 / 1	5.4	No
CHEMBL166428	C33H37N3O6S	603.734	7 / 2	4.8	No
SCHEMBL1940119	C19H19ClN2O4S	406.881	5 / 1	3.0	Yes
CHEMBL1202076	C24H39NO6	437.577	7 / 2	N/A	N/A
CHEMBL2313295	C18H16F3N3O2	363.34	5 / 0	3.1	Yes
4,6-dimethyl-2-({2-[(4-methylphenyl)sulfonyl]ethyl}sulfanyl)nicotinonitrile	C17H18N2O2S2	346.463	5 / 0	3.5	Yes
AC1MFQZ4	C29H34N2O6	506.599	8 / 2	N/A	No
MLS001096040	C27H37N7O2	491.64	6 / 1	2.8	Yes
CHEMBL1076680	C19H16Cl2O3S	394.294	4 / 1	5.3	No
CHEMBL1076680	C19H16Cl2O3S	395.294	4 / 1	5.3	No
UPCMLD08ADHK001121	C26H26F4N2O2	474.5	6 / 1	5.4	No
SMR000130904	C17H19NOS	285.405	2 / 1	4.1	Yes
CHEMBL307307	C14H15N5	253.309	4 / 0	2.9	Yes
CHEMBL3982481	C19H18FN3O	323.371	4 / 0	2.2	Yes
MLS001177268	C22H22N2O3	362.429	3 / 2	3.6	Yes
868968-75-6	C20H18N6O3S	422.463	8 / 1	2.0	Yes
CHEMBL89246	C43H43N7O	673.865	5 / 0	9.9	No
CHEMBL3978976	C26H32N4O2S	464.628	5 / 2	4.2	Yes
MLS000948134	C21H22N4OS	378.494	5 / 1	4.3	Yes
CID 56666585	C17H19N3O4	329.356	4 / 0	1.0	Yes
MLS003468624	C22H18BrClN2	425.754	1 / 0	7.5	No
N-(9-acetylcarbazol-3-yl)acetamide	C16H14N2O2	266.3	2 / 1	2.4	Yes
AC1NTCBX	C20H17N3O2	331.375	3 / 2	3.9	Yes
SMR000029983	C25H25FN4O3	448.498	7 / 1	3.2	Yes
CHEMBL38176	C24H18FN3O	383.426	3 / 1	4.5	Yes
2-[cyclohexyl(methyl)amino]-5-nitro-N-phenylbenzamide	C20H23N3O3	353.422	4 / 1	4.5	Yes
Chemistry 57	C26H42N4O4	474.646	4 / 1	4.2	Yes
Chemistry 57	C26H42N4O4	474.646	4 / 1	4.2	Yes
AC1LCTPQ	C20H24N6	348.454	5 / 0	3.8	Yes
N-benzyl-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]acetamide	C23H22N4O3	402.454	4 / 1	2.7	Yes
SMR001277579	C22H21F3N2O2S	434.477	7 / 1	4.6	Yes
CHEMBL10781	C29H28O10	536.533	10 / 1	3.9	No
SMR000542908	C33H34N4O3	534.66	4 / 1	4.5	No
AC1NIZZA	C26H29N3O5S	495.594	7 / 2	3.2	Yes
CHEMBL3915132	C26H35N5O2	449.599	5 / 2	3.6	Yes
GR 89696 fumarate	C23H29Cl2N3O7	530.399	8 / 2	N/A	No
CHEMBL93759	C19H25ClN2O3	364.87	4 / 0	1.8	Yes
MLS000085454	C10H10N2O2	190.202	3 / 2	1.5	Yes
MLS002702448	C28H25F3N2O6S	574.571	9 / 0	N/A	No
MLS003122874	C24H23N5OS	429.542	6 / 3	4.9	Yes
SMR000117186	C24H31ClN4O4S	507.046	7 / 3	N/A	No
MLS000693296	C21H15BrN4O2S	467.341	6 / 1	4.2	Yes
CHEMBL2064052	C22H24O4	352.43	4 / 2	3.8	Yes
CHEMBL319971	C17H14ClN5O2	355.782	5 / 1	3.2	Yes
procainamide hydrochloride	C13H22ClN3O	271.789	3 / 3	N/A	N/A
N-(2-ethylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide	C18H20F3N3O	351.373	5 / 1	4.2	Yes
CHEMBL1525252	C23H27N3O2S	409.548	5 / 1	5.3	No
CHEMBL403743	C31H42FN5O4S	599.766	8 / 2	3.8	No
MLS001177016	C15H10ClNO4	303.698	5 / 2	3.0	Yes
CHEMBL134737	C28H28ClN3O3	490.0	3 / 3	5.6	No
CHEMBL3290443	C21H18Cl2N4O3	445.3	5 / 1	4.8	Yes
c[Asp9, Lys12,] glucagon-NH2	C153H224N44O47S	3463.8	52 / 54	-13.7	No
CHEMBL1243256	C28H35N3O6S	541.663	8 / 5	2.3	No
N-(1,1-dimethyl-2-propynyl)-2,4-diphenyl-5-pyrimidinecarboxamide	C22H19N3O	341.414	3 / 1	3.5	Yes
CHEMBL3104204	C29H36FN5O3	521.637	7 / 1	3.9	No
CHEMBL2059319	C24H27FN4O2	422.504	4 / 1	3.9	Yes
CHEMBL3394272	C19H27N3O3	345.443	4 / 1	1.6	Yes
N-hydroxy-2-(trifluoromethyl)benzamide	C8H6F3NO2	205.136	5 / 2	0.6	Yes
CID 44578448	C19H27N7OS2	433.593	9 / 1	1.7	Yes
SMR001277780	C19H19NO3S	341.425	5 / 1	3.6	Yes
CHEMBL154145	C21H25N5O2	379.464	6 / 0	2.1	Yes
MLS001204131	C19H11F3N2O2S2	420.424	9 / 1	5.0	Yes
MLS000591112	C26H21N5O4S	499.545	7 / 1	4.7	Yes
CHEMBL12933	C25H29N3O2S	435.586	5 / 0	4.7	Yes
SMR000092791	C21H16BrN3O3	438.281	5 / 1	4.6	Yes
MLS000733354	C22H29FN4O	384.499	4 / 0	2.6	Yes
CHEMBL40836	C36H39NO4S2	613.831	7 / 2	7.5	No
SMR000002891	C22H25FN4O2S	428.526	7 / 1	4.2	Yes
AC1N3R9Y	C11H8BrN3O2S	326.168	5 / 1	3.7	Yes
SMR000207446	C25H21N3O6	459.458	7 / 3	3.7	Yes
CHEMBL3706812	C27H34FN5O	463.601	4 / 3	5.0	Yes
CHEMBL178846	C22H25ClN6O5	488.929	9 / 4	1.3	Yes
SCHEMBL6918188	C17H13ClN4O3	356.766	6 / 1	2.8	Yes
MLS000568787	C23H28N2O6	428.485	6 / 1	4.8	Yes
CHEMBL409714	C20H15Cl2FN2O4	437.248	5 / 1	2.5	Yes
CHEMBL260013	C20H15Cl2FN2O4	437.248	5 / 1	2.5	Yes
Spiro-indolinone analogue, 90	C20H15Cl2FN2O4	437.248	5 / 1	2.5	Yes
1h-naphtho[2,3-d]imidazole-4,9-dione	C11H6N2O2	198.181	3 / 1	1.7	Yes
CHEMBL339175	C10H16N4	192.266	3 / 1	0.9	Yes
CHEMBL198406	C24H40O5PS-	471.613	6 / 1	8.1	No
CHEMBL150346	C23H24N2O2	360.457	2 / 1	3.2	Yes
AC1N07GL	C24H19N3O2S	413.495	5 / 1	4.7	Yes
CHEMBL184047	C17H11FN6S	350.375	7 / 0	3.5	Yes
SMR000194758	C17H16BrNO2	346.224	2 / 1	4.2	Yes
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide	C15H11F2N3O2S	335.329	7 / 1	3.2	Yes
CHEMBL3715817	C22H26N2O5	398.459	5 / 0	1.5	Yes
SCHEMBL2463331	C18H16F2N4O2	358.349	7 / 2	2.9	Yes
SCHEMBL2464762	C18H16F2N4O2	358.349	7 / 2	2.9	Yes
MLS001111045	C20H26N2O4	358.438	4 / 1	3.9	Yes
KUC105575N	C21H18N4S	358.463	4 / 0	4.0	Yes
CHEMBL1689044	C33H38N4O	506.694	3 / 2	7.2	No
CHEMBL69204	C16H12Cl2N4O	347.199	4 / 0	4.2	Yes
CHEMBL232154	C29H40ClN7O4	586.134	6 / 6	2.4	No
CHEMBL143800	C23H25NO3	363.457	4 / 1	3.6	Yes
SMR000068198	C22H19N3O3	373.412	4 / 1	3.1	Yes
AC1LDJGF	C16H22N6OS2	378.513	7 / 0	1.7	Yes
CHEMBL2113257	C25H27ClN2O2	422.953	3 / 1	5.5	No
2,3-dimethyl-5-[5-(1-naphthylamino)-1,3,4-thiadiazol-2-yl]-2,3,5,6-tetrahydro-4H-2,6-methano-1,3-benzoxazocin-4-one	C25H22N4O2S	442.537	6 / 1	4.9	Yes
CHEMBL3650397	C29H37F6N3O3	589.623	11 / 0	5.2	No
786647-50-5	C17H21NO4	303.358	4 / 0	3.4	Yes
MLS003118016	C25H28N2O4	420.509	5 / 1	4.2	Yes
SCHEMBL1671969	C26H33N7O	459.598	6 / 0	4.5	Yes
SMR000082223	C20H28N2O4S	392.514	6 / 1	3.0	Yes
CHEMBL556022	C20H30Cl2N4O3S	477.445	7 / 5	N/A	N/A
CHEMBL1083341	C18H16ClN3O2S	373.855	5 / 0	4.4	Yes
7-Hydroxy Risperidone	C23H27FN4O3	426.492	7 / 1	1.7	Yes
2,6-bis(4-chlorophenyl)-3,5-dimethyl-4-piperidinone	C19H20Cl3NO	384.725	2 / 2	N/A	N/A
MLS001230272	C18H18N2O2	294.354	3 / 1	3.3	Yes
CHEMBL256659	C22H23F3N6O2S	492.521	11 / 0	3.9	No
AC1OAVT7	C21H17N5O	355.401	6 / 1	4.1	Yes
CHEMBL233160	C27H20BrF2N3O2	536.377	6 / 0	6.6	No
CHEMBL3916780	C27H24FNO6	477.488	7 / 1	4.1	Yes
MLS-0229802.0001	C29H32ClN3O5	538.041	8 / 2	N/A	No
CHEMBL479644	C20H24ClNO4	377.865	5 / 3	N/A	N/A
SMR000105036	C25H33N3O	391.559	3 / 0	4.2	Yes
CHEMBL493129	C11H16ClNO	213.705	2 / 2	N/A	N/A
MLS002699626	C26H26N2O2	398.506	2 / 2	5.1	No
2-fluoro-N-(2-hydroxybenzyl)-N-(4-methylphenyl)benzamide	C21H18FNO2	335.378	3 / 1	4.5	Yes
CHEMBL430078	C213H348N56O61S	4701.52	68 / 60	-16.1	No
CHEMBL420368	C14H11ClF5N5	379.719	9 / 1	4.9	Yes
ASN 07460871	C18H24N2O4S	364.46	5 / 1	3.1	Yes
N-Cyclopentyl-2-(3-ethyl-6-methyl-quinolin-2-ylsulfanyl)-acetamide	C19H24N2OS	328.474	3 / 1	4.8	Yes
CHEMBL418757	C51H52FN7O7	894.017	8 / 7	6.6	No
AC1NMM0G	C23H18BrFN2O2	453.311	3 / 1	4.3	Yes
CHEMBL141736	C24H29N2O2+	377.508	2 / 0	2.8	Yes
MLS000334736	C27H27ClN2O5	494.972	6 / 4	N/A	N/A
CHEMBL398480	C13H17NO2	219.284	3 / 1	2.1	Yes
CHEMBL3975186	C25H21ClFNO4	453.894	5 / 1	5.0	Yes
CHEMBL553507	C31H39ClN4O4	567.127	5 / 4	N/A	No
CHEMBL555821	C31H39ClN4O4	567.127	5 / 4	N/A	No
BIM 23197	C57H81N13O13S3	1252.53	19 / 14	0.0	No
CHEMBL3667560	C19H21ClN2O3S2	424.958	5 / 1	4.0	Yes
Enamine_000078	C12H11N3O	213.24	3 / 0	2.8	Yes
CHEMBL42397	C31H29N7O	515.621	5 / 1	5.6	No
CHEMBL91956	C35H38N4O5	594.712	7 / 2	5.8	No
SCHEMBL16034373	C29H39N3O6	525.646	7 / 4	1.7	No
CHEMBL3899312	C29H39N3O6	525.646	7 / 4	1.7	No
CHEMBL2262480	C12H17N3O2	235.287	4 / 4	-0.2	Yes
MLS002694269	C30H31Cl2N3O4	568.495	4 / 2	5.8	No
SCHEMBL17938360	C27H28N4O4S	504.605	5 / 0	3.6	No
SMR000199682	C15H12ClFO3	294.706	4 / 0	4.0	Yes
Isoquinoline, 1,2,3,4-tetrahydro-2-(p-tolylsulfonyl)-	C16H17NO2S	287.377	3 / 0	3.0	Yes
AC1MMTJZ	C27H25N5O3S	499.589	8 / 0	5.7	No
(R)-Norlaudanosoline	C16H17NO4	287.315	5 / 5	1.9	Yes
Tetrahydropapaveroline	C16H17NO4	287.315	5 / 5	1.9	Yes
MLS000109191	C21H15N5O2S	401.444	6 / 0	3.4	Yes
CHEMBL3314214	C60H79N17O12	1230.4	15 / 16	-0.3	No
4-chlorobenzaldehyde N-phenylsemicarbazone	C14H12ClN3O	273.72	2 / 2	3.2	Yes
AC1M6DCN	C18H17ClN2O4S	392.854	5 / 1	3.4	Yes
CHEMBL272993	C23H26ClN3O3S2	492.049	7 / 2	4.7	Yes
CHEMBL135890	C21H24N2O2S	368.495	5 / 2	3.7	Yes
MLS003322175	C22H17BrClFN2	443.744	2 / 0	7.6	No
CHEMBL1609535	C28H32N4O3	472.589	4 / 3	4.1	Yes
CHEMBL262235	C64H79FN12O10	1195.41	12 / 12	5.3	No
CHEMBL408861	C64H79FN12O10	1195.41	12 / 12	5.3	No
GNF-Pf-3799	C27H27F5N4O3	550.53	9 / 1	5.3	No
CHEMBL1080908	C23H25ClF3N5O2S	527.991	8 / 1	4.8	No
CHEMBL1080545	C23H25ClF3N5O2S	527.991	8 / 1	4.8	No
CHEMBL1081213	C23H25ClF3N5O2S	527.991	8 / 1	4.8	No
CHEMBL319356	C9H12N4	176.223	3 / 2	1.5	Yes
CHEMBL389713	C31H36N6O5	572.666	7 / 2	4.6	No
AC1MKS45	C20H21NO5	355.39	5 / 1	3.1	Yes
SMR000095165	C21H22ClN3O3	399.875	5 / 0	4.6	Yes
MLS001030512	C23H31N3O4S	445.578	6 / 1	3.3	Yes
MLS001105133	C24H32N4O4	440.544	7 / 0	3.1	Yes
CHEMBL3753198	C20H22N6O4	410.434	9 / 1	2.2	Yes
CHEMBL109839	C21H34N2O	330.516	2 / 2	5.6	No
CHEMBL68292	C29H40N6O3	520.678	6 / 2	2.5	No
MLS000550113	C15H12ClN3S	301.792	3 / 0	4.6	Yes
MRS-1042	C24H28O5	396.483	5 / 0	6.0	No
SMR000030980	C18H24N4O2S	360.476	5 / 1	1.5	Yes
MLS001082539	C26H33N5O2	447.583	5 / 0	3.0	Yes
CHEMBL3138115	C59H70B2Cl2Na4O10	1123.68	10 / 2	N/A	No
4-{(E)-[(morpholin-4-ylacetyl)hydrazono]methyl}benzoic acid	C14H17N3O4	291.307	6 / 2	-1.9	Yes
CHEMBL2261203	C29H36N4O5S2	584.75	8 / 4	3.9	No
SR-01000300690	C22H22N4O3	390.443	4 / 2	2.5	Yes
CHEMBL184736	C18H16BrFN2O	375.241	3 / 1	4.7	Yes
CHEMBL3797382	C15H16ClN3O	289.763	2 / 2	2.2	Yes
2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(2-morpholinoethyl)acetamide	C20H21N3O4	367.405	5 / 1	1.2	Yes
CHEMBL3349028	C29H39N3O5	509.647	5 / 5	N/A	No
CHEMBL3350686	C29H39N3O5	509.647	5 / 5	N/A	No
CHEMBL2111203	C29H39N3O5	509.647	5 / 5	N/A	No
MLS001106195	C15H23NO5S	329.411	6 / 1	2.5	Yes
AC1NH69C	C21H26N2O4S	402.509	5 / 1	3.7	Yes
MLS000733112	C19H19N3O4	353.378	6 / 1	1.8	Yes
MLS001139341	C20H16N8O4	432.4	10 / 2	2.2	Yes
3-methyl-1-[2-(1H-pyrrol-1-yl)benzoyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol	C16H14F3N3O2	337.302	6 / 1	2.5	Yes
SMR000030857	C17H23N3O4S	365.448	5 / 2	0.9	Yes
SMR000153272	C20H27N5O3	385.468	5 / 3	2.4	Yes
SCHEMBL10316476	C44H58N8O5	778.999	7 / 6	4.0	No
CHEMBL3893631	C44H58N8O5	778.999	7 / 6	4.0	No
BAS 03153833	C18H13ClF3N3O3S	443.825	9 / 1	4.2	Yes
SCHEMBL2586921	C22H23N3O2	361.445	4 / 1	5.0	Yes
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenoxyacetamide	C11H12N2O2S	236.289	4 / 1	1.6	Yes
CHEMBL188511	C15H14F3NO5	345.274	9 / 3	-1.7	Yes
AC1M7UQI	C16H12N2O3	280.283	3 / 0	4.4	Yes
CHEMBL2337104	C15H19ClN2O	278.78	2 / 3	N/A	N/A
CHEMBL1476607	C17H18N4O3S	358.416	6 / 2	2.2	Yes
MLS000707416	C16H22ClF3N2O2	366.809	6 / 2	N/A	N/A
8-{[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-2-methylquinoline	C23H17N3O2S	399.468	6 / 0	5.7	No
CHEMBL596804	C30H28FN5O3	525.584	5 / 1	4.3	No
CHEMBL598021	C30H28FN5O3	525.584	5 / 1	4.3	No
CHEMBL596602	C30H28FN5O3	525.584	5 / 1	4.3	No
SMR000023524	C17H26N2O2	290.407	3 / 0	4.2	Yes
SCHEMBL507891	C22H21F3N2O4S	466.475	8 / 1	3.7	Yes
CHEMBL366275	C23H30N4O3S	442.578	5 / 1	2.6	Yes
CHEMBL235154	C22H21N3O2	359.429	4 / 1	3.0	Yes
CHEMBL352181	C26H30N4S	430.614	3 / 2	4.8	Yes
CHEMBL595235	C13H11ClFN3OS	311.759	5 / 1	3.5	Yes
CHEMBL88293	C24H27ClN2O2	410.942	3 / 1	5.0	Yes
CHEMBL489618	C21H26FNO3	359.441	5 / 1	3.4	Yes
CHEMBL112991	C28H22Cl2F3N3O3S	608.457	8 / 1	7.2	No
CHEMBL348369	C17H17N3	263.344	2 / 1	3.2	Yes
AC1MGWUV	C22H21NOS	347.476	2 / 1	4.6	Yes
AC1M6LD1	C17H18F2N2O4	352.338	6 / 2	3.8	Yes
AC1MGB6Y	C17H19N3O4	329.356	5 / 1	3.1	Yes
MLS000057790	C18H13N3O3	319.32	6 / 1	3.7	Yes
CHEMBL37661	C22H27N	305.465	1 / 0	5.5	No
CHEMBL39483	C22H27N	305.465	1 / 0	5.5	No
MLS001308101	C16H18FNO2	275.323	4 / 0	3.2	Yes
2-((5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide	C15H14N4O4S	346.361	8 / 1	2.3	Yes
CHEMBL3634421	C20H12F2N2O4	382.323	6 / 1	3.3	Yes
N-[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(4-methoxybenzyl)-N'-methylthiourea	C20H20ClN3O3S	417.908	4 / 1	2.9	Yes
CHEMBL3601377	C23H26N4O4	422.485	7 / 0	1.7	Yes
SMR001290000	C24H22N2O5S	450.509	6 / 2	4.1	Yes
CHEMBL30086	C36H28N8O2	604.674	7 / 0	4.8	No
CHEMBL3265169	C28H39FN4O4S	546.702	8 / 3	3.3	No
CHEMBL1361690	C24H18BrN3O3	476.33	4 / 2	4.8	Yes
CHEMBL1557624	C24H22ClN3O4	451.907	5 / 1	4.0	Yes
CHEMBL181062	C26H25ClN6O4	520.974	7 / 1	6.3	No
CHEMBL58702	C23H34N4O2	398.551	4 / 0	2.6	Yes
AC1NEXU3	C22H23N3O5S	441.502	7 / 1	2.3	Yes
CHEMBL134294	C39H65N7O2	663.996	7 / 3	4.9	No
N-[2-(propan-2-yl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine	C13H18N2S	234.361	2 / 1	3.2	Yes
1-(4-methylpiperazin-1-yl)-4-phenylphthalazine	C19H20N4	304.397	4 / 0	3.0	Yes
CHEMBL3613140	C24H16ClN5O2S	473.935	8 / 1	5.2	No
CHEMBL119145	C22H24N4O2	376.46	3 / 3	2.4	Yes
AC1LOLTY	C16H13N3O2	279.299	5 / 1	3.9	Yes
MLS003117164	C20H15F5N4O4	470.356	11 / 2	N/A	No
CHEMBL3322638	C27H36N6O7	556.62	10 / 3	1.5	No
8-Phenylxanthine	C11H8N4O2	228.211	3 / 3	0.9	Yes
1-phenyl-1H-1,2,3-triazole-4-carbaldehyde oxime	C9H8N4O	188.19	4 / 1	1.4	Yes
MLS003231147	C23H27ClF3N3O2S	501.993	8 / 2	N/A	No
MLS000118524	C21H25FN4OS	400.516	5 / 1	4.3	Yes
AC1M0NAQ	C18H19NO4S2	377.473	6 / 0	4.8	Yes
CHEMBL570193	C18H20Cl2N2	335.272	2 / 0	5.9	No
1-(3-Nitro-benzyl)-4-(4-nitro-phenyl)-piperazine	C17H18N4O4	342.355	6 / 0	3.0	Yes
Bilastine	C28H37N3O3	463.622	5 / 1	2.3	Yes
AC1LLNFY	C21H16N2O2S2	392.491	5 / 0	5.2	No
MLS003123249	C21H15F4N5O2	445.378	9 / 2	4.7	Yes
SMR000035518	C20H18BrN5O3	456.3	5 / 0	2.5	Yes
SMR000121665	C24H35N3O5	445.56	7 / 4	N/A	N/A
4-bromo-N'-[(4-methoxy-1-naphthyl)methylene]-1-methyl-1H-pyrazole-5-carbohydrazide	C17H15BrN4O2	387.237	4 / 1	3.4	Yes
CHEMBL218825	C50H66N10O10S2	1031.26	14 / 12	0.4	No
CHEMBL3113624	C23H36N2O4S	436.611	5 / 0	4.2	Yes
CHEMBL1929362	C27H30N2O	398.55	3 / 1	5.8	No
AC1OWPG0	C18H15N3O6S	401.393	9 / 1	2.4	Yes
CHEMBL84660	C24H30N2OS	394.577	3 / 0	4.5	Yes
MLS000573697	C17H21Cl3N4OS2	467.852	4 / 3	5.6	No
AC1MY8DA	C22H23N5O4	421.457	8 / 0	2.4	Yes
SCHEMBL1990572	C17H18ClN3O2	331.8	3 / 3	2.1	Yes
N-(2-{1-[4-(4-chlorophenoxy)butyl]-1H-benzimidazol-2-yl}ethyl)-2,2-dimethylpropanamide	C24H30ClN3O2	427.973	3 / 1	5.4	No
AC1MA3W8	C20H23N3O4	369.421	4 / 1	1.8	Yes
AC1MQYWB	C14H14N2O4S2	338.396	6 / 2	0.9	Yes
AC1NK9QQ	C22H18ClN5O3S	467.928	7 / 1	3.8	Yes
CHEMBL3121728	C27H31ClN6O3	523.034	6 / 1	3.6	No
CHEMBL70952	C25H24N2O	368.48	2 / 1	5.0	Yes
CHEMBL457025	C25H35N3O	393.575	4 / 1	4.8	Yes
CHEMBL457024	C25H35N3O	393.575	4 / 1	4.8	Yes
CHEMBL250552	C25H35N3O	393.575	4 / 1	4.8	Yes
SCHEMBL1615993	C23H29NO4S	415.548	5 / 1	4.3	Yes
N-(3-chloro-2-methylphenyl)azepane-1-carbothioamide	C14H19ClN2S	282.83	1 / 1	3.9	Yes
AC1LTNH7	C20H19N5O2	361.405	5 / 1	2.5	Yes
MLS001083117	C25H27N5O	413.525	3 / 2	3.2	Yes
SMR000032859	C23H25ClN2O4	428.913	4 / 0	1.9	Yes
SCHEMBL18993317	C23H29N5O	391.519	6 / 1	4.7	Yes
AC1M0YZE	C17H21N3O3S	347.433	6 / 1	3.1	Yes
CHEMBL540094	C24H30Cl2N4O3	493.429	6 / 2	N/A	N/A
4365 CT	C14H20N2O	232.327	2 / 1	2.7	Yes
SMR000073214	C17H17N3O6S	391.398	8 / 2	1.2	Yes
CHEMBL3908425	C21H27F2N5O3	435.476	9 / 0	3.0	Yes
SCHEMBL15597014	C31H27ClF4N6O2S	659.101	10 / 3	7.8	No
CHEMBL1650163	C18H13F2N3O	325.319	5 / 1	3.2	Yes
CHEMBL476264	C18H29NO3	307.434	4 / 0	3.4	Yes
CHEMBL3246230	C12H19BrClNO2	324.643	3 / 3	N/A	N/A
MLS001122680	C24H29N3O6S	487.571	7 / 1	2.3	Yes
CHEMBL3659195	C22H21FN4O2	392.434	5 / 0	3.4	Yes
MLS-0106925.0002	C21H26Cl2FNO2	414.342	5 / 2	N/A	N/A
CHEMBL2011712	C19H20N4OS	352.456	5 / 0	3.9	Yes
MLS002667678	C17H18BrN5O4S	468.326	9 / 4	2.0	Yes
CHEMBL3085403	C15H22BrClN2O4	409.705	5 / 4	N/A	N/A
CHEMBL374468	C51H66N10O12S2	1075.27	16 / 13	-2.4	No
CHEMBL413777	C23H31NO2	353.506	3 / 1	5.7	No
AC1OFM4W	C20H17FN4OS2	412.501	6 / 1	4.6	Yes
CHEMBL297440	C18H17N3O	291.354	4 / 1	1.7	Yes
CHEMBL373830	C17H18N2O2	282.343	3 / 2	2.6	Yes
CHEMBL2018387	C29H40F3N5O4	579.665	8 / 6	4.3	No
5-(4-bromophenyl)-N-phenyl-2-furamide	C17H12BrNO2	342.192	2 / 1	4.5	Yes
CHEMBL313797	C26H28ClFN2O2	454.97	5 / 1	5.5	No
CHEMBL610601	C30H31N7O6	585.621	9 / 5	2.3	No
MLS002698641	C37H44N4O4	608.783	4 / 2	5.3	No
CHEMBL1396454	C22H15F2N5	387.394	6 / 1	4.8	Yes
CHEMBL1257447	C22H27N5OS	409.552	6 / 0	3.5	Yes
N-cyclopentyl-5-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]pentanamide	C27H38N4O4	482.625	4 / 1	3.3	Yes
CHEMBL326861	C27H36N2O7S	532.652	9 / 1	1.4	No
CHEMBL2035935	C20H23N3O2	337.423	3 / 3	1.1	Yes
MLS001176008	C16H13BrN2O2	345.196	3 / 0	3.2	Yes
AC1NKBV6	C23H31NO3	369.505	4 / 1	4.4	Yes
CHEMBL113995	C25H31N5O7	513.551	8 / 7	-2.8	No
CHEMBL556537	C70H89F6N11O15	1438.53	22 / 14	5.8	No
CHEMBL112994	C22H29N3O5S2	479.61	8 / 4	2.4	Yes
CHEMBL121065	C22H28N4O3S	428.551	7 / 0	3.8	Yes
CHEMBL1088284	C25H17F3N2O2	434.418	7 / 1	5.0	Yes
BDBM50054356	C19H25N5O4	387.44	6 / 1	1.6	Yes
SB-0304	C25H29N5O5	479.537	6 / 4	-0.2	Yes
CHEMBL1834250	C25H29N5O5	479.537	6 / 4	-0.2	Yes
ZINC00130139	C17H16N2O4	312.325	4 / 2	1.7	Yes
BDBM50201676	C11H13N5O2	247.258	4 / 3	0.2	Yes
DSSTox_CID_27783	C16H23NO15	469.352	16 / 12	N/A	No
CHEMBL1924050	C29H38FN2O2+	465.633	4 / 0	5.6	No
CHEMBL1288285	C29H35ClF3N3O	534.064	6 / 1	6.8	No
MLS000027919	C24H22N4O3S	446.525	6 / 1	3.3	Yes
SCHEMBL16607448	C25H16F4N2O3	468.408	7 / 0	5.4	No
CHEMBL146989	C21H28N2O2	340.467	3 / 0	3.1	Yes
Tetrahydro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione	C18H21F3N4O2	382.387	7 / 0	2.5	Yes
4-{[(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]amino}benzoic acid	C17H14N4O3	322.324	5 / 2	2.4	Yes
UPCMLD04ADMT001034	C31H36N2O4	500.639	4 / 3	5.2	No
SCHEMBL1497826	C22H20Cl3N3OS	480.832	5 / 1	6.5	No
CHEMBL306216	C32H33FN8O2	580.668	9 / 2	2.8	No
MLS000591296	C22H20ClN3O3S	441.93	6 / 1	4.1	Yes
MLS000056144	C18H20N4O3S	372.443	7 / 1	3.0	Yes
875014-22-5	C25H32N2OS	408.604	2 / 1	7.4	No
CHEMBL3955601	C25H28N6	412.541	5 / 1	4.6	Yes
MLS002472201	C30H29FN2O4	500.57	5 / 1	4.6	No
CHEMBL3814950	C26H36N4O2	436.6	5 / 3	3.5	Yes
CHEMBL3959737	C21H25Cl2N5O3S	498.423	6 / 2	3.6	Yes
hexachlorophene	C13H6Cl6O2	406.889	2 / 2	7.5	No
CHEMBL229911	C13H10FNOS	247.287	4 / 0	3.2	Yes
CHEMBL199111	C24H31N3O5S	473.588	7 / 2	1.9	Yes
CHEMBL2158955	C47H61N9O8S	912.12	10 / 9	3.2	No
BAS 09589468	C24H25NO7	439.464	8 / 1	3.0	Yes
CHEMBL540930	C31H29ClF4N4O2	601.043	7 / 2	5.0	No
CHEMBL324759	C29H30F2N4O3	520.581	7 / 0	4.0	No
CHEMBL112466	C29H30F2N4O3	520.581	7 / 0	4.0	No
CHEMBL113151	C29H30F2N4O3	520.581	7 / 0	4.0	No
CHEMBL366905	C15H12N6O	292.302	6 / 2	1.5	Yes
SCHEMBL15987890	C26H31ClN4O2	467.01	4 / 1	4.1	Yes
SCHEMBL17056275	C18H21ClIN	413.727	1 / 0	6.3	No
AC1NIMSY	C26H34N4O6	498.58	7 / 1	4.1	Yes
AMILORIDE HYDROCHLORIDE	C6H9Cl2N7O	266.086	5 / 5	N/A	N/A
(1-Ethyl-1H-benzoimidazol-2-yl)-phenyl-methanol	C16H16N2O	252.317	2 / 1	2.6	Yes
CHEMBL417766	C28H33NO	399.578	2 / 1	6.1	No
SMR000142357	C21H24ClNO3	373.877	4 / 1	4.1	Yes
CHEMBL207543	C22H26Cl2N6	445.392	5 / 0	4.3	Yes
MLS001099132	C24H21N5O3S2	491.584	9 / 0	3.9	Yes
AC1MNWJ1	C12H20N6O2	280.332	7 / 1	2.4	Yes
MLS000080402	C21H22N2O5	382.416	6 / 2	2.0	Yes
MLS001105396	C21H20FN3O3	381.407	5 / 1	3.0	Yes
MLS001099459	C20H19N3O3S	381.45	5 / 1	3.1	Yes
N-[(2-chloropyridin-3-yl)carbamothioyl]furan-2-carboxamide	C11H8ClN3O2S	281.714	4 / 2	2.8	Yes
CHEMBL207203	C23H24ClNO5S	461.957	5 / 2	3.0	Yes
CHEMBL378744	C23H24ClNO5S	461.957	5 / 2	3.0	Yes
CHEMBL565654	C20H17N3OS	347.436	5 / 1	4.7	Yes
MLS000950123	C23H19BrN2O5	483.318	5 / 3	4.3	Yes
N-Cyclopropylmethylnorazidomorphine	C20H24N4O2	352.438	5 / 1	4.1	Yes
CHEMBL488787	C29H20Cl3N7O	588.877	6 / 0	6.9	No
CHEMBL3675725	C28H38N6O2	490.652	6 / 2	2.6	Yes
CHEMBL277678	C28H18Cl2N6OS	557.453	5 / 0	5.1	No
CHEMBL3806146	C14H20N6	272.356	3 / 3	1.7	Yes
CHEMBL3804837	C14H20N6	272.356	3 / 3	1.7	Yes
MLS002155828	C23H29N3O4S	443.562	6 / 1	2.9	Yes
CHEMBL94582	C27H24ClF3N4O4S	593.018	8 / 1	6.1	No
AC1LDFVB	C13H7Cl2N3O3	324.117	5 / 0	3.6	Yes
MLS002170095	C15H22N2O3	278.352	3 / 2	2.7	Yes
CHEMBL3781035	C25H33NO4	411.542	5 / 1	5.2	No
2,6-Dichlorophenethylamine	C8H9Cl2N	190.067	1 / 1	2.5	Yes
MLS002169407	C24H39N3O4S	465.653	6 / 1	4.0	Yes
CHEMBL3780505	C20H17NO5	351.358	6 / 1	2.8	Yes
SMR000044012	C23H31N5O2	409.534	7 / 0	3.7	Yes
AC1M79TC	C17H19N5O3S3	437.551	9 / 2	3.3	Yes
AC1LO0JF	C24H25N3O4S	451.541	6 / 1	3.8	Yes
CHEMBL551535	C19H25N3O2	327.428	3 / 2	2.7	Yes
MLS000037786	C19H14N2O3S	350.392	6 / 0	3.7	Yes
SCHEMBL786387	C28H26F2N2O2	460.525	4 / 2	5.9	No
SMR000062829	C19H17NO4	323.348	5 / 0	4.0	Yes
CHEMBL21939	C35H35N3O2	529.684	3 / 1	7.0	No
CHEMBL497202	C26H32F3N3O4S2	571.674	9 / 2	4.1	No
SMR000078129	C15H15F3N2O2S	344.352	8 / 0	3.2	Yes
CHEMBL3264203	C22H23FN2O	350.437	2 / 1	4.6	Yes
CHEMBL185094	C39H43ClFN5O2	668.254	6 / 3	6.3	No
SCHEMBL6114888	C25H30BrNO5	504.421	6 / 2	3.8	No
MLS001116889	C19H22N2O4S2	406.515	6 / 1	2.4	Yes
CHEMBL1259079	C26H28N2S	400.584	3 / 0	5.7	No
MLS002174398	C27H26ClNO4S	496.018	5 / 1	6.0	No
VU0152123	C20H23N3O3S	385.482	6 / 2	4.6	Yes
SCHEMBL1671936	C21H23N7O	389.463	6 / 0	2.8	Yes
4-(dipropylamino)-3-nitrobenzoic acid	C13H18N2O4	266.297	5 / 1	3.2	Yes
CHEMBL298953	C18H23NO3	301.386	4 / 1	4.1	Yes
CHEMBL574111	C13H18ClNO	239.743	2 / 2	3.4	Yes
SMR000044353	C20H24N6OS	396.513	8 / 1	2.6	Yes
CHEMBL25493	C18H24Cl2N2O	355.303	2 / 1	4.1	Yes
CHEMBL479542	C21H18N4O2	358.401	4 / 1	3.0	Yes
CHEMBL3894723	C26H26N6O2	454.534	6 / 0	3.8	Yes
NSC-309874	C26H23ClN2OS	446.993	3 / 1	6.6	No
NSC309874	C26H23ClN2OS	446.993	3 / 1	6.6	No
5-bromo-1H-indole-2,3-dione 3-[N-(4-hydroxyphenyl)thiosemicarbazone]	C15H11BrN4O2S	391.243	4 / 4	4.3	Yes
CHEMBL210461	C31H35Cl2N3O	536.541	3 / 1	7.3	No
6-bromo-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide	C24H23BrN4O	463.379	3 / 1	4.7	Yes
CHEMBL3940897	C23H25F3N6S	474.55	9 / 0	3.3	Yes
CHEMBL3939830	C23H25F3N6S	474.55	9 / 0	3.3	Yes
CHEMBL3665855	C27H26F3N3O5	529.516	10 / 1	2.0	No
1-((4-chlorophenyl)sulfonyl)-3-(3-isopropoxypropyl)-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline	C21H23ClN4O3S	446.95	7 / 0	4.2	Yes
CHEMBL2402575	C17H16ClN3O4S	393.842	5 / 2	3.2	Yes
AC1NHX26	C22H25N3O4S	427.519	6 / 1	3.2	Yes
3,5-dimethoxy-N-(4-phenylbutyl)benzamide	C19H23NO3	313.397	3 / 1	3.8	Yes
ethyl 4-(4-acetamidobenzoyl)piperazine-1-carboxylate	C16H21N3O4	319.361	4 / 1	0.6	Yes
CHEMBL3904360	C28H26FNO5	475.516	6 / 1	4.1	Yes
CHEMBL3393556	C16H25N5	287.411	5 / 2	1.8	Yes
CHEMBL3393557	C16H25N5	287.411	5 / 2	1.8	Yes
CID 118733042	C10H8N4OS	232.261	4 / 1	1.1	Yes
AC1LQS52	C21H19BrN2O3S	459.358	4 / 2	4.3	Yes
2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}quinoline	C16H9F3N2O2S	350.315	7 / 0	5.3	No
CHEMBL16994	C23H25ClN4O3S	472.988	5 / 0	2.9	Yes
SMR000207040	C21H19ClN2O3S	414.904	4 / 1	3.9	Yes
MLS000672046	C24H24ClN3	389.927	2 / 2	N/A	N/A
CHEMBL584528	C20H21F4NO2	383.387	6 / 0	4.0	Yes
N-[(diallylamino)carbonothioyl]-4-methoxybenzamide	C15H18N2O2S	290.381	3 / 1	2.8	Yes
CHEMBL1556836	C25H24N2O4S	448.537	6 / 1	5.8	No
MLS000702820	C24H32Cl2N2O3	467.431	5 / 2	N/A	N/A
SMR000003331	C16H21N3O4S	351.421	7 / 0	2.5	Yes
MLS001090492	C20H19F2N3O	355.389	4 / 2	4.3	Yes
CHEMBL124917	C20H29ClN2O4	396.912	4 / 3	4.2	Yes
CHEMBL2179751	C29H35N3O2	457.618	3 / 2	5.6	No
CHEMBL52933	C27H26F2N2O	432.515	4 / 1	6.4	No
CHEMBL54935	C27H26F2N2O	432.515	4 / 1	6.4	No
CHEMBL3731529	C13H10N4OS2	302.37	6 / 0	3.7	Yes
CHEMBL156206	C30H38ClN5O6S	632.173	10 / 2	3.3	No
CHEMBL1271756	C22H30Cl3N5O	486.866	5 / 2	N/A	N/A
CHEMBL361349	C27H31Cl2N3O4	532.462	6 / 1	6.0	No
CHEMBL387217	C24H20ClN5OS	461.968	5 / 1	5.6	No
3-[(2-chloro-4-fluorobenzyl)thio]-N-(2,5-dimethoxybenzyl)propanamide	C19H21ClFNO3S	397.889	5 / 1	3.8	Yes
CHEMBL236931	C30H30F3N3O5	569.581	9 / 3	2.5	No
CHEMBL1562390	C17H13ClFN5	341.774	5 / 1	5.3	No
CHEMBL382252	C29H38Cl2N4O4S	609.607	6 / 1	4.3	No
CHEMBL470849	C25H28N4O2	416.525	5 / 1	3.8	Yes
CHEMBL3810032	C25H26N4	382.511	3 / 1	5.7	No
Coumarin-3-carboxylic acid	C10H6O4	190.154	4 / 1	2.2	Yes
CHEMBL1552281	C20H21BrN2O4S	465.362	5 / 1	3.3	Yes
CHEMBL103001	C24H21NO5	403.434	6 / 1	3.8	Yes
MLS001094893	C23H27N3O	361.489	2 / 0	4.1	Yes
CHEMBL157064	C19H15ClN2O3	354.79	4 / 2	4.3	Yes
AC1LA24O	C35H44N4O	536.764	4 / 0	6.8	No
CHEMBL379736	C19H30N4O5S	426.532	6 / 3	5.0	Yes
MLS000085359	C17H21NO3	287.359	4 / 0	3.2	Yes
CHEMBL3317731	C21H11ClFN3OS	407.847	6 / 0	6.1	No
CHEMBL2035943	C28H35ClN4O2	495.064	4 / 2	3.2	Yes
CHEMBL339780	C15H16N4O4	316.317	6 / 4	N/A	N/A
MLS003178969	C34H33FN2O5S2	632.765	8 / 0	5.5	No
BDBM50306383	C19H14N2O3S	350.392	5 / 2	4.1	Yes
CHEMBL221674	C32H36N6O3	552.679	6 / 3	3.9	No
MLS000536050	C16H16N4O2S2	360.45	7 / 1	3.5	Yes
MLS001070905	C20H26N4O5S2	466.571	8 / 2	2.2	Yes
CHEMBL1094143	C25H19N5O	405.461	4 / 1	4.6	Yes
2-(3-chlorobenzyl)-N-ethyl-N-(2-hydroxyethyl)-1,3-benzoxazole-6-carboxamide	C19H19ClN2O3	358.822	4 / 1	3.5	Yes
paxilline	C27H33NO4	435.564	4 / 3	3.5	Yes
CHEMBL2373196	C34H36Cl2N2O2S	607.634	4 / 0	7.4	No
SMR000047763	C22H16ClN5O2S	449.913	6 / 1	5.2	No
CHEMBL1801095	C35H46ClF2N3O2	614.219	5 / 0	6.4	No
CHEMBL1801094	C35H46ClF2N3O2	614.219	5 / 0	6.4	No
CHEMBL3730717	C29H31NO2	425.572	3 / 1	4.9	Yes
CHEMBL1181117	C10H23NO2	189.299	3 / 2	1.2	Yes
CHEMBL1514237	C19H25N3O4S	391.486	5 / 1	1.7	Yes
CHEMBL519340	C20H26FN5O	371.46	6 / 1	5.1	No
3-benzyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one	C14H18N2OS	262.371	2 / 1	3.0	Yes
CHEMBL3669566	C27H28N4O	424.548	3 / 1	4.1	Yes
MLS002177825	C27H23ClN2O4	474.941	4 / 1	4.2	Yes
CHEMBL1085836	C32H33N3O4S	555.693	6 / 1	5.0	No
MLS000718725	C16H18ClN5	315.805	4 / 0	3.6	Yes
AC1NOEOQ	C25H24N4O2S	444.553	6 / 1	3.0	Yes
CHEMBL20644	C31H26ClN5S	536.094	4 / 0	7.1	No
AC1OO2DI	C17H13F3N2O2S2	398.418	8 / 1	3.9	Yes
CHEMBL3760044	C18H20N2O3	312.369	3 / 2	3.3	Yes
ASN 12772663	C16H19N3O4S	349.405	7 / 1	3.4	Yes
(2-Chlorophenyl)methyl-ethyl-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]azanium	C14H19ClN3O2+	296.775	2 / 2	1.7	Yes
CHEMBL3264371	C21H21F2N5O	397.43	7 / 1	2.6	Yes
2-[(7-methyl-2-phenylimidazo[1,2-a]pyrimidin-5-yl)oxy]acetic acid	C15H13N3O3	283.287	5 / 1	3.1	Yes
SMR000132570	C14H14BrClN4O3S	433.705	6 / 3	2.1	Yes
CHEMBL2158341	C15H11N3O5S	345.329	9 / 0	1.5	Yes
CHEMBL94918	C24H25N3O6S	483.539	7 / 1	3.3	Yes
MLS003674594	C24H23N3OS	401.528	3 / 1	5.2	No
N-(1,3-benzodioxol-5-ylmethyl)-7-methoxyfuro[2,3-b]quinoline-2-carboxamide	C21H16N2O5	376.368	6 / 1	3.8	Yes
CHEMBL2204975	C24H33N5O3S	471.62	8 / 0	2.8	Yes
CHEMBL89448	C16H24N4O2	304.394	4 / 3	1.4	Yes
SMR000172606	C24H18ClN3O3S2	495.996	7 / 0	5.9	No
3-iodo-5-(pyridin-2-ylethynyl)benzonitrile	C14H7IN2	330.128	2 / 0	3.3	Yes
CHEMBL266339	C95H159N31O28S	2215.57	35 / 37	-13.1	No
CHEMBL1517150	C22H24BrN3O3	458.356	5 / 0	5.1	No
CHEMBL190975	C31H42N4O4	534.701	6 / 2	5.1	No
CHEMBL361664	C31H42N4O4	534.701	6 / 2	5.1	No
CHEMBL192295	C31H42N4O4	534.701	6 / 2	5.1	No
AC1NMWFK	C22H16F2N2O2	378.379	4 / 1	3.8	Yes
MLS000418503	C21H13N3OS	355.415	5 / 0	4.8	Yes
SMR000264179	C31H28N6O	500.606	5 / 1	6.1	No
332358-89-1	C21H23NO4S	385.478	6 / 1	3.9	Yes
MLS000684512	C15H14ClN3O3S	351.805	4 / 3	3.2	Yes
CHEMBL346718	C21H21BrCl2N4O3	528.228	4 / 0	4.8	No
CHEMBL1186493	C23H27ClN4	394.947	4 / 2	5.6	No
MLS001164784	C22H21N3O2S	391.489	3 / 1	3.7	Yes
AC1MPKHR	C23H25ClN4O4S2	521.047	7 / 2	4.0	No
AC1LHPJM	C10H9N3O4S	267.259	5 / 0	1.5	Yes
CHEMBL123722	C23H18Cl2FNO3S	478.359	6 / 1	6.2	No
CHEMBL2313274	C16H17N5O2	311.345	4 / 1	0.8	Yes
MLS001078846	C23H37N3O3S	435.627	5 / 2	2.9	Yes
SMR000259380	C26H22F2N4O3S	508.544	8 / 1	4.2	No
MLS003120552	C22H13F4NO2	399.345	6 / 1	5.1	No
N-ethyl-2-(3-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide	C20H21N3O4	367.405	6 / 0	3.2	Yes
SMR000005020	C25H28N6O3	460.538	8 / 0	3.4	Yes
SMR000020966	C22H21N3O4S	423.487	6 / 3	2.4	Yes
CHEMBL1513973	C21H29N5O	367.497	6 / 0	2.2	Yes
ciproxifan	C16H18N2O2	270.332	3 / 1	2.5	Yes
MLS000881448	C23H30N2O2	366.505	3 / 0	4.0	Yes
AC1NMN1L	C27H24FN3O3S	489.565	7 / 3	6.8	No
CHEMBL343817	C18H19FN4	310.376	4 / 1	3.9	Yes
1-(2,5-dimethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione	C16H19N3OS	301.408	3 / 1	3.0	Yes
CHEMBL542094	C15H22BrN	296.252	1 / 0	4.7	Yes
AC1NERWI	C10H9ClN4OS2	300.779	6 / 1	2.4	Yes
MLS001150481	C18H18BrFN2O4S	457.314	7 / 0	3.1	Yes
SMR000149973	C21H17F2NO3S	401.428	6 / 1	5.7	No
MLS000717658	C19H21N3O3S	371.455	5 / 1	2.9	Yes
MLS001201721	C19H16Cl2N2O4S	439.307	5 / 1	4.4	Yes
CHEMBL183261	C32H39N3O	481.684	2 / 1	6.4	No
CHEMBL1555201	C16H13ClN4O2S3	424.936	7 / 1	4.1	Yes
CHEMBL536302	C14H21IN6	400.268	2 / 5	N/A	N/A
3,4-dichloro-N-(furan-2-ylmethyl)-N-(4-hydroxyphenyl)benzamide	C18H13Cl2NO3	362.206	3 / 1	4.4	Yes
MLS000882886	C25H26Cl2N2O2	457.395	2 / 1	4.8	Yes
CHEMBL1915051	C13H13ClN6O	304.738	7 / 2	1.1	Yes
MLS003673537	C21H23N7O	389.463	6 / 1	2.6	Yes
MRS2768	C17H24N2O16P4	636.272	16 / 5	-2.1	No
MLS000662404	C18H17ClN2O4	360.794	4 / 0	4.2	Yes
CHEMBL180319	C15H17N3S2	303.442	4 / 0	3.0	Yes
CHEMBL138807	C16H19NO3	273.332	3 / 2	1.8	Yes
5-(4-propoxyphenyl)-1,3,4-thiadiazol-2-amine	C11H13N3OS	235.305	5 / 1	2.5	Yes
CHEMBL603861	C21H20F2N4O4	430.412	7 / 0	2.2	Yes
SCHEMBL2683850	C20H21BrN2O2	401.304	2 / 2	3.1	Yes
SMR000033485	C23H28ClN5O4	473.958	6 / 3	1.7	Yes
CHEMBL314533	C38H34N2O4S	614.76	4 / 1	7.6	No
CHEMBL385399	C29H31F3N6O3	568.601	7 / 2	4.0	No
AC1M7J4L	C20H18FNO2	323.367	3 / 0	4.3	Yes
CHEMBL128328	C26H39N3O3S	473.676	5 / 2	3.6	Yes
CHEMBL3667579	C20H24N2O5S	404.481	6 / 1	2.8	Yes
CHEMBL2304114	C97H126N18O19S	1880.24	21 / 15	7.8	No
CHEMBL3813771	C44H67N11O12S2	1006.21	14 / 10	-1.6	No
CHEMBL262319	C33H37Cl2F3N4O	633.581	7 / 1	6.7	No
CHEMBL272694	C29H32N6OS	512.676	7 / 0	5.6	No
CHEMBL2310837	C20H25ClN2O	344.883	2 / 0	4.0	Yes
CHEMBL1475979	C25H24N2OS	400.54	3 / 1	5.4	No
AC1MBNUZ	C19H21ClN2O5S	424.896	6 / 0	2.6	Yes
4-{[4-(diphenylmethyl)piperazin-1-yl]carbonyl}-2-methylphthalazin-1(2H)-one	C27H26N4O2	438.531	4 / 0	3.8	Yes
SCHEMBL4536732	C23H24N2O3S	408.516	5 / 0	3.8	Yes
SMR000046286	C20H23N5O4S2	461.555	8 / 2	1.9	Yes
CHEMBL336690	C22H26FN3O2	383.467	5 / 1	4.4	Yes
UPCMLD04BGHW001051	C19H19NO3	309.365	3 / 1	3.0	Yes
ASN 06349869	C16H19ClN4O3S2	414.923	7 / 1	3.1	Yes
SMR000009624	C16H26N4O2S	338.47	4 / 1	3.8	Yes
CHEMBL433089	C19H23NO6	361.394	7 / 3	-0.5	Yes
MLS000774311	C21H33N3O7S	471.569	9 / 4	N/A	N/A
CHEMBL245716	C25H35ClN2O2	431.017	4 / 0	5.7	No
AC1MFNML	C21H23ClN2O3S	418.936	4 / 1	4.3	Yes
CHEMBL3352998	C22H21ClN2O2S	412.932	3 / 1	4.2	Yes
4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide	C16H13N3O3S3	391.478	7 / 1	3.1	Yes
CHEMBL1394841	C25H31N5O2	433.556	6 / 0	4.5	Yes
CHEMBL260169	C31H39N3O3S	533.731	5 / 0	6.5	No
CHEMBL139457	C33H36N4O8S	648.731	9 / 3	5.2	No
AC1M6VSB	C19H14FNO5	355.321	6 / 1	3.0	Yes
MLS003120947	C25H30N6O2	446.555	7 / 2	3.6	Yes
MLS001105891	C17H15F2N3O3S	379.382	8 / 1	3.0	Yes
CHEMBL416835	C24H28FN3O	393.506	4 / 1	3.9	Yes
CHEMBL53662	C23H23FN4O	390.462	5 / 0	4.7	Yes
CHEMBL261682	C20H19BrN4O3S	475.361	6 / 1	3.3	Yes
CHEMBL363169	C25H29N5O4	463.538	7 / 3	3.3	Yes
CHEMBL1669389	C21H22ClN3O2	383.876	4 / 0	3.7	Yes
MLS000574219	C18H13ClN2O3	340.763	3 / 1	2.9	Yes
CHEMBL327928	C21H25NO2	323.436	3 / 1	3.4	Yes
MLS000518743	C25H20ClN3O3	445.903	5 / 0	5.3	No
ASN 06588476	C19H24N4OS2	388.548	5 / 1	3.2	Yes
CHEMBL3925949	C38H55N9O6	733.915	9 / 7	-0.5	No
SCHEMBL11932315	C38H55N9O6	733.915	9 / 7	-0.5	No
CHEMBL202563	C25H30N4O	402.542	4 / 1	4.7	Yes
CHEMBL200759	C30H33ClFN5O3	566.074	5 / 3	4.7	No
MLS000087448	C23H28N2O3	380.488	4 / 0	4.6	Yes
CHEMBL540897	C38H68N4OP+	627.963	2 / 3	9.0	No
BDBM50045221	C38H69N4OP+2	628.971	1 / 4	9.0	No
CHEMBL3900220	C18H23N5O3	357.414	5 / 2	0.3	Yes
CHEMBL124887	C23H20N6O2	412.453	6 / 2	3.8	Yes
MLS002473875	C35H38N4O5	594.712	7 / 2	4.6	No
SMR000127728	C22H22N4O	358.445	3 / 0	4.2	Yes
SMR000471067	C31H29N3O4	507.59	4 / 0	4.1	No
MLS000936150	C25H28N4O5	464.522	6 / 1	2.9	Yes
CHEMBL301238	C32H32N4	472.636	3 / 1	7.1	No
CHEMBL76455	C32H33N3O4	523.633	4 / 3	6.3	No
AC1MCAKT	C21H17F3N4O3	430.387	8 / 2	4.0	Yes
Oprea1_767840	C23H16FNO4	389.382	5 / 1	5.5	No
MLS000537663	C24H21NO2	355.437	2 / 1	4.1	Yes
CHEMBL1324134	C22H23ClN2O4	414.886	4 / 2	4.7	Yes
AC1MEW7H	C18H17Br2N3O	451.162	2 / 1	N/A	N/A
CHEMBL368092	C18H21N9O2	395.427	10 / 2	1.6	Yes
CHEMBL3970705	C28H31N5O6S	565.645	10 / 2	3.2	No
CHEMBL181161	C37H45ClN10O5	745.282	6 / 9	2.0	No
N'-(3-methylphenyl)cyclobutanecarbohydrazide	C12H16N2O	204.273	2 / 2	2.8	Yes
MLS001157659	C21H19N3O4S	409.46	6 / 2	4.8	Yes
MLS002698820	C35H40N4O4	580.729	4 / 2	4.0	No
CHEMBL198473	C26H28FNO2	405.513	4 / 0	6.2	No
CHEMBL96732	C20H23NO	293.41	2 / 0	3.6	Yes
CHEMBL329566	C20H23NO	293.41	2 / 0	3.6	Yes
CHEMBL92667	C20H23NO	293.41	2 / 0	3.6	Yes
CHEMBL329268	C20H23NO	293.41	2 / 0	3.6	Yes
CHEMBL327651	C20H23NO	293.41	2 / 0	3.6	Yes
CHEMBL371352	C20H23NO	293.41	2 / 0	3.6	Yes
AC1M8Z1Y	C19H21N3OS2	371.517	6 / 0	4.4	Yes
CHEMBL1900672	C25H25N3O7S	511.549	8 / 2	3.1	No
MLS001099403	C18H17BrN2O5	421.247	6 / 0	3.5	Yes
2-(3-Cyclopentyl-1-propynyl)adenosine	C18H23N5O4	373.413	8 / 4	1.8	Yes
CHEMBL542148	C14H17NO2	231.295	3 / 0	2.0	Yes
MLS000731978	C24H43N3O	389.628	3 / 0	4.4	Yes
CHEMBL93843	C29H29F3N6O2	550.586	8 / 1	2.5	No
CHEMBL400424	C24H23N7O2	441.495	6 / 2	3.9	Yes
CHEMBL282874	C20H20N2O	304.393	2 / 1	3.5	Yes
MLS002608817	C31H37N5O5	559.667	6 / 2	1.0	No
CHEMBL458516	C28H27N5O6	529.553	10 / 2	4.0	No
N-(4-methoxy-2-nitrophenyl)-4-(pentanoylamino)benzamide	C19H21N3O5	371.393	5 / 2	3.3	Yes
SCHEMBL3614884	C12H16N2O	204.273	2 / 1	1.9	Yes
SCHEMBL17944464	C25H23N3O4	429.476	5 / 3	3.0	Yes
ethyl 3-(4-(N,N-bis(2-methoxyethyl)sulfamoyl)benzamido)-5-phenylthiophene-2-carboxylate	C26H30N2O7S2	546.653	9 / 1	4.1	No
MLS000390220	C15H20BrN3S	354.31	2 / 2	4.3	Yes
690249-56-0	C17H14N4O2S	338.385	5 / 1	3.1	Yes
CHEMBL1434318	C18H17N3O	291.354	4 / 1	4.1	Yes
3-methyl-4-[(4-methylphenyl)sulfanyl]isoxazolo[5,4-d]pyrimidine	C13H11N3OS	257.311	5 / 0	3.5	Yes
AC1MGGR7	C18H28ClNO6	389.873	7 / 3	N/A	N/A
CHEMBL2018573	C28H25F2N5O3	517.537	7 / 1	4.9	No
MLS000333603	C18H15N3O2S	337.397	5 / 1	3.6	Yes
CHEMBL2031277	C31H29N3O6	539.588	6 / 3	5.7	No
CHEMBL3736163	C18H22N6O	338.415	6 / 0	2.3	Yes
CHEMBL159093	C24H20ClF3N2O6	524.877	10 / 2	5.7	No
MLS000082992	C16H13FN6S	340.38	6 / 1	2.7	Yes
CHEMBL3913414	C17H18Cl2N2O6	417.239	7 / 4	-1.9	Yes
CHEMBL484356	C23H24BrNO2	426.354	3 / 4	N/A	N/A
TANDOSPIRONE HYDROCHLORIDE	C21H30ClN5O2	419.954	6 / 1	N/A	N/A
CHEMBL303580	C15H18N3O3+	288.327	5 / 2	1.6	Yes
Rutaecarpine	C18H13N3O	287.322	2 / 1	3.0	Yes
MLS001079676	C26H31N3O5S	497.61	7 / 2	3.6	Yes
AC1NJE6B	C20H23N3O5S	417.48	6 / 0	0.5	Yes
CHEMBL262961	C58H80N12O18	1233.34	19 / 17	-3.3	No
CHEMBL3741516	C27H30FN3O2	447.554	5 / 0	4.7	Yes
MLS000078748	C20H22N4O3	366.421	7 / 0	2.6	Yes
CHEMBL3652596	C18H16BrClN4O3S	483.765	6 / 2	3.0	Yes
CHEMBL1940530	C30H34BrClN4OS	614.043	5 / 1	6.0	No
AC1MDD7X	C15H19ClN4O3S	370.852	5 / 2	2.6	Yes
CHEMBL3287049	C31H33ClFN5O2S	594.146	7 / 3	7.4	No
CHEMBL557995	C22H27ClFN3O2	419.925	6 / 2	N/A	N/A
CHEMBL128232	C18H23NO2	285.387	3 / 1	3.9	Yes
BAS 07213528	C19H18N2O3	322.364	3 / 1	2.9	Yes
MLS000086795	C24H28ClN5O4	485.969	6 / 2	2.0	Yes
AC1M63IH	C24H20BrN3O6S	558.403	8 / 2	3.9	No
AC1MLEHS	C22H27N3O2S	397.537	3 / 2	3.6	Yes
137862-87-4	C24H29N5O3	435.528	6 / 2	4.4	Yes
valsartan	C24H29N5O3	435.528	6 / 2	4.4	Yes
ASN 06224758	C22H29N3S2	399.615	3 / 2	5.0	Yes
CHEMBL515442	C19H20ClIN6O5	574.76	9 / 4	1.7	No
CHEMBL545372	C22H27Cl2N5OS	480.452	6 / 3	N/A	N/A
CHEMBL293026	C44H52N8O10	852.946	10 / 10	3.7	No
SCHEMBL2360200	C13H11FN4O	258.256	5 / 2	2.5	Yes
MLS000589671	C19H16ClN3O3S	401.865	6 / 2	4.5	Yes
CHEMBL2031274	C27H29N3O6	491.544	6 / 3	4.8	Yes
US9212196, Derivative 9	C13H16Cl2NO8P	416.144	9 / 5	-2.6	Yes
CHEMBL3974450	C13H16Cl2NO8P	416.144	9 / 5	-2.6	Yes
CHEMBL574700	C36H46N6O3	610.803	8 / 2	5.4	No
diethyl 2,4-diacetyl-3-[4-(3-methylbutoxy)phenyl]pentanedioate	C24H34O7	434.529	7 / 0	3.9	Yes
CHEMBL2036255	C22H19ClN4O2	406.87	4 / 1	3.9	Yes
CHEMBL1515521	C23H25N3O6S	471.528	7 / 2	1.8	Yes
CHEMBL2152810	C28H32N2O2S	460.636	4 / 1	6.6	No
AC1NE6QE	C15H11Cl3N2O	341.616	2 / 1	3.7	Yes
CHEMBL90421	C27H31F3N4O2	500.566	6 / 2	3.6	No
CHEMBL328268	C27H31F3N4O2	500.566	6 / 2	3.6	No
MLS000053810	C21H22N2O5	382.416	5 / 1	2.7	Yes
CHEMBL1523298	C17H19N5O2	325.372	5 / 1	1.9	Yes
CHEMBL3955736	C30H29F2NO4	505.562	6 / 1	5.6	No
MLS001006960	C15H13N3O3S2	347.407	7 / 1	3.2	Yes
SMR000045989	C18H22FN3O3S	379.45	7 / 0	3.4	Yes
MLS001097046	C17H23N3O4S2	397.508	6 / 0	2.7	Yes
ASN 06988541	C14H16N2S	244.356	1 / 1	3.4	Yes
CHEMBL180278	C30H33N7O3	539.64	9 / 1	3.8	No
SCHEMBL2681994	C20H24BrN3O2	418.335	3 / 3	2.1	Yes
CHEMBL271839	C23H31NO2	353.506	2 / 0	4.7	Yes
SCHEMBL1671105	C27H23FN4O	438.506	5 / 0	4.6	Yes
BDBM50203804	C75H110N24O18	1635.85	21 / 23	-5.7	No
MLS002165899	C18H16N2O5	340.335	6 / 1	3.1	Yes
MLS000735134	C24H29NO5	411.498	6 / 0	4.0	Yes
CHEMBL1222596	C28H32N8O	496.619	8 / 0	4.0	Yes
CHEMBL331611	C28H28N2	392.546	1 / 1	6.3	No
CHEMBL3925964	C29H27ClF3N3O5S	622.056	10 / 3	5.0	No
CHEMBL216602	C20H21N3O5	383.404	7 / 3	2.6	Yes
CHEMBL2016619	C50H62Cl2N10O2	906.014	8 / 2	10.1	No
SMR000026069	C20H24N2O3S	372.483	4 / 0	3.2	Yes
MLS003170556	C25H40N4O4	460.619	4 / 1	1.0	Yes
CHEMBL218806	C37H49N11O6	743.87	8 / 9	0.2	No
CHEMBL374421	C37H49N11O6	743.87	8 / 9	0.2	No
CHEMBL351410	C32H55N2O5+	547.801	5 / 0	8.8	No
CHEMBL478643	C23H22BrNO	408.339	1 / 1	5.8	No
SMR000114589	C19H18O	262.352	1 / 0	5.0	Yes
MLS003117187	C24H20ClN3O2	417.893	3 / 1	5.1	No
CHEMBL252818	C24H28N4OS	420.575	5 / 1	4.1	Yes
MLS003118596	C22H24F2N2O4S	450.501	6 / 1	3.5	Yes
CHEMBL563618	C18H21Cl2N3O2	382.285	3 / 0	3.8	Yes
2-(3-((2-chlorobenzyl)sulfonyl)-1H-indol-1-yl)-N-ethyl-N-phenylacetamide	C25H23ClN2O3S	466.98	3 / 0	4.9	Yes
SMR000221748	C17H10BrF3N4OS2	487.313	9 / 1	5.1	No
BDBM50027090	C22H25BrN2O4	461.356	5 / 2	2.2	Yes
CHEMBL608248	C22H25BrN2O4	461.356	5 / 2	2.2	Yes
AC1M32AD	C18H21N3O5S	391.442	7 / 1	0.5	Yes
CHEMBL51634	C26H26N6O	438.535	5 / 1	5.6	No
CHEMBL1598901	C23H19ClFN3OS	439.933	4 / 1	5.3	No
CHEMBL407372	C28H25F6N5O4	609.529	11 / 1	4.9	No
2,6-Dimethoxy-N-(4-phenyl-thiazol-2-yl)-benzamide	C18H16N2O3S	340.397	5 / 1	3.7	Yes
SMR000059326	C14H15ClN2O2	278.736	4 / 1	N/A	N/A
CHEMBL1394296	C30H30N2O4S	514.64	4 / 1	5.0	No
MLS-0454611.0002	C19H17N3O	303.365	2 / 2	3.1	Yes
CHEMBL164195	C15H18BrN	292.22	1 / 0	3.9	Yes
CHEMBL413205	C73H79N11O13S	1350.56	16 / 11	7.6	No
896282-04-5	C19H23N3O4S2	421.53	6 / 2	2.6	Yes
CHEMBL3970835	C23H23N7O4	461.482	9 / 0	2.9	Yes
SMR000046468	C25H26N4O4S	478.567	7 / 1	4.1	Yes
CHEMBL3715244	C28H28F3N3O3	511.545	7 / 2	5.9	No
1-(4-bromophenyl)-3-(3,3-dimethylbutan-2-yl)urea	C13H19BrN2O	299.212	1 / 2	3.8	Yes
AC1O68MZ	C15H15FN2O2	274.295	3 / 2	2.5	Yes
ASN 05804028	C17H19N3O2	297.358	3 / 2	2.0	Yes
CHEMBL3943469	C24H20F3NO4	443.422	7 / 1	5.1	No
CHEMBL344354	C13H25NO2S	259.408	4 / 2	2.2	Yes
BAS 00227770	C23H30N2O6S	462.561	7 / 1	1.8	Yes
694465-62-8	C17H18N2O3S	330.402	4 / 0	3.8	Yes
SMR000062585	C22H27N5O5S	473.548	9 / 1	2.1	Yes
ASN 04370784	C15H12N2O3S2	332.392	7 / 0	3.4	Yes
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)thio]acetamide	C20H17N5OS2	407.51	6 / 1	4.8	Yes
RS-513815	C25H23N5O2	425.492	5 / 1	3.6	Yes
SCHEMBL6802950	C25H23N5O2	425.492	5 / 1	3.6	Yes
2-[(2,4-dichlorobenzyl)sulfanyl]-N-methyl-6-[(methylsulfanyl)methyl]-4-pyrimidinamine	C14H15Cl2N3S2	360.315	5 / 1	4.6	Yes
CHEMBL344342	C19H24Cl2N2O	367.314	2 / 0	4.2	Yes
MLS001129160	C21H24Cl3N3O3S	504.851	5 / 0	4.1	No
CHEMBL224114	C26H20Cl3N3O	496.816	2 / 1	7.8	No
ASN 04426639	C16H25N5O3S	367.468	6 / 0	0.9	Yes
SCHEMBL1990907	C19H23N3O2	325.412	3 / 3	1.8	Yes
1-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea	C14H18F3N3O	301.313	5 / 2	3.0	Yes
CHEMBL225622	C25H24Cl3N3O	488.837	2 / 1	7.7	No
MLS001174414	C20H23BrFN3O2	436.325	4 / 2	4.1	Yes
CHEMBL2163952	C30H32N2O3	468.597	4 / 1	5.9	No
CHEMBL3326662	C33H50N6OS2	610.924	5 / 2	5.3	No
MLS003130156	C30H34F3N3O5S	605.673	9 / 2	5.2	No
MLS003125590	C22H25NO3	351.446	3 / 0	4.1	Yes
CHEMBL558838	C21H28N6O	380.496	6 / 1	2.9	Yes
CHEMBL2346732	C18H14F4N4O	378.331	7 / 1	3.9	Yes
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-1H-indole-3-carbohydrazide	C16H12N4O4	324.296	5 / 3	2.4	Yes
CHEMBL3416041	C14H19Cl2NO	288.212	2 / 2	N/A	N/A
CHEMBL3416040	C14H19Cl2NO	288.212	2 / 2	N/A	N/A
MLS000331147	C22H23ClN2O3	398.887	4 / 0	3.7	Yes
CHEMBL1357048	C22H25F4N3O	423.456	6 / 1	4.5	Yes
CHEMBL337696	C20H24N2O7S	436.479	9 / 4	N/A	N/A
CHEMBL1713358	C17H17N3O6S	391.398	7 / 3	1.3	Yes
SCHEMBL2590676	C28H22FN2OPS	484.529	3 / 1	7.2	No
BAS 03374980	C19H22N6O3	382.424	9 / 2	2.8	Yes
N-(2-methoxyphenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide	C17H17N3O3	311.341	4 / 3	1.7	Yes
SCHEMBL1671801	C23H23FN6O	418.476	7 / 0	2.9	Yes
CHEMBL91326	C24H34N4O2	410.562	5 / 1	4.2	Yes
MLS001236764	C17H16FN3O3S2	393.451	6 / 2	2.9	Yes
N-[3-(methylthio)phenyl]-3-phenylpyrrolidine-1-carbothioamide	C18H20N2S2	328.492	2 / 1	4.1	Yes
CHEMBL2158345	C18H13N3O6S	399.377	9 / 0	2.6	Yes
MLS001141597	C25H23N3O3S	445.537	5 / 1	4.4	Yes
CHEMBL126981	C33H57N2O5+	561.828	5 / 0	8.7	No
SCHEMBL434942	C28H26F3N5O4	553.542	9 / 1	3.6	No
BDBM195750	C28H26F3N5O4	553.542	9 / 1	3.6	No
CHEMBL1440457	C19H23ClN2OS	362.916	3 / 1	5.2	No
SMR000106628	C16H21N3O3	303.362	3 / 0	0.3	Yes
[2-(4-Methoxy-phenylamino)-4-oxo-4H-thiazol-5-ylidene]-acetic acid methyl ester	C13H12N2O4S	292.309	6 / 1	2.0	Yes
CHEMBL2112158	C21H23ClN6O3	442.904	7 / 4	1.7	Yes
TCMDC-125142	C26H38N2O4	442.6	6 / 4	4.6	Yes
CHEMBL540895	C39H60ClN4OP	667.36	3 / 3	N/A	No
MLS000587548	C24H22Cl2N2O2	441.352	4 / 2	N/A	N/A
2-(4-chloro-2-methylphenoxy)-N-(2-morpholin-4-ylphenyl)acetamide	C19H21ClN2O3	360.838	4 / 1	3.5	Yes
3-(phenylsulfonyl)-N-(1,3,4-thiadiazol-2-yl)propanamide	C11H11N3O3S2	297.347	6 / 1	0.7	Yes
CHEMBL3361427	C22H36N6O	400.571	4 / 4	2.7	Yes
AC1M4LCG	C18H19NOS	297.416	2 / 1	3.8	Yes
CHEMBL3359280	C29H31FO8	526.557	9 / 0	4.3	No
CHEMBL300022	C29H39N3O6	525.646	6 / 1	4.3	No
CID 77232001	C208H345N57O61S	4652.45	69 / 60	-18.0	No
MLS000109037	C13H16N2OS	248.344	4 / 0	2.8	Yes
MLS001124201	C26H32N4O4S	496.626	6 / 1	2.9	Yes
CHEMBL87173	C22H23N3O2	361.445	5 / 0	4.3	Yes
CHEMBL402442	C29H33BrFN3O2	554.504	4 / 2	5.1	No
cid_654635	C25H23NO6	433.46	6 / 1	3.8	Yes
CHEMBL1790547	C40H48N8O6	736.874	8 / 2	3.0	No
SMR000198124	C21H20F3N3O4S	467.463	9 / 2	5.8	No
ASN 05544458	C23H21N3OS	387.501	4 / 1	5.2	No
AC1OR1EK	C18H23N3OS	329.462	4 / 1	3.7	Yes
CHEMBL544661	C21H35NO4S	397.574	5 / 2	3.8	Yes
NCGC00012161	C20H17N3O2	331.375	5 / 1	4.0	Yes
CHEMBL434692	C18H14BrNOS	372.28	3 / 1	5.8	No
CHEMBL188841	C14H21NO	219.328	2 / 1	3.2	Yes
SMR000129883	C25H25N3O4	431.492	6 / 2	5.0	Yes
CHEMBL1484206	C24H21ClN4O5	480.905	6 / 2	2.7	Yes
MLS001211760	C21H16N2O6S2	456.487	8 / 2	3.1	Yes
BDBM50097799	C29H32N4O6S2	596.717	10 / 6	3.3	No
CHEMBL2314316	C18H14Cl2N2O3	377.221	4 / 0	4.1	Yes
CHEMBL403967	C33H47ClFN5O2	600.22	6 / 1	4.8	No
4-hydroxy-2-oxo-N'-[(E)-phenylmethylidene]-1,2-dihydroquinoline-3-carbohydrazide	C17H13N3O3	307.309	4 / 3	2.9	Yes
2-methoxy-N-[1-(1-pentylbenzimidazol-2-yl)-2-phenylethyl]acetamide	C23H29N3O2	379.504	3 / 1	4.2	Yes
AC1MNSQ2	C22H21ClFN3O4S	477.935	6 / 2	2.5	Yes
CHEMBL81703	C25H25FN2O2S	436.545	5 / 1	3.9	Yes
donepezil	C24H29NO3	379.5	4 / 0	4.3	Yes
AC1MBC3F	C17H15N3O3S2	373.445	8 / 3	4.7	Yes
CHEMBL598444	C23H24N4O2S	420.531	5 / 1	4.3	Yes
CHEMBL597009	C23H24N4O2S	420.531	5 / 1	4.3	Yes
SR-02000000242	C19H15Cl2NO2	360.234	2 / 1	5.8	No
CHEMBL252559	C28H29N3O3	455.558	4 / 3	6.2	No
CHEMBL493781	C19H23N5O	337.427	5 / 1	2.0	Yes
CHEMBL1357046	C19H17ClN4O2S	400.881	5 / 1	4.9	Yes
CHEMBL3785839	C24H29N3O	375.516	2 / 1	3.6	Yes
CHEMBL2431727	C51H56Cl2N8O4	915.961	6 / 6	7.6	No
CHEMBL3735057	C51H56Cl2N8O4	915.961	6 / 6	7.6	No
CHEMBL2011457	C24H20N2O4	400.434	4 / 1	3.8	Yes
2-phenyl-5,6,7,8-tetrahydro-4H-1,3-benzoxazine-4-thione	C14H13NOS	243.324	2 / 0	3.3	Yes
CHEMBL343527	C18H14N4O4	350.334	5 / 1	1.8	Yes
CHEMBL458002	C29H28ClN5O2	514.026	5 / 2	4.3	No
SCHEMBL4801347	C23H27N3O3S2	457.607	7 / 2	4.4	Yes
CHEMBL309992	C22H26N4O4	410.474	6 / 1	3.1	Yes
CHEMBL1784103	C17H14ClFN2O3	348.758	6 / 1	3.9	Yes
AC1P53WK	C19H21NO4S	359.44	5 / 0	3.0	Yes
CHEMBL118929	C18H18N2O4	326.352	4 / 2	2.0	Yes
CHEMBL458722	C26H38N2	378.604	2 / 0	6.3	No
CHEMBL597222	C17H14Cl2N2O3	365.21	3 / 1	3.9	Yes
CHEMBL243432	C21H17BrN6O3	481.31	5 / 4	2.3	Yes
8-ethoxy-5-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}quinoline	C22H25N3O4S	427.519	7 / 0	3.2	Yes
BAS 00394663	C21H25N3O	335.451	3 / 2	3.5	Yes
SR-01000697372	C21H17N3O2S	375.446	5 / 3	4.4	Yes
CHEMBL411271	C53H71N9O15S	1106.26	15 / 10	4.5	No
MLS002244997	C20H25N3O4	371.437	4 / 0	2.5	Yes
CHEMBL501896	C17H17ClF3N	327.775	4 / 2	N/A	N/A
SCHEMBL6925318	C21H22N2O3S	382.478	4 / 1	2.8	Yes
CHEMBL485192	C25H29N3O2	403.526	4 / 1	5.4	No
N-(3-acetylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide	C19H19NO2	293.366	2 / 1	3.8	Yes
SMR000118745	C23H22N2O5S	438.498	6 / 1	4.2	Yes
2,3-Dibenzoyloxirane	C16H12O3	252.269	3 / 0	2.7	Yes
N-[2-(dimethylamino)-2-phenylethyl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide	C25H25N3O2	399.494	4 / 1	4.2	Yes
MLS000556811	C25H34N2O3	410.558	3 / 1	5.8	No
meso-dihydroguaiaretic acid	C20H26O4	330.424	4 / 2	5.0	Yes
CHEMBL30015	C37H29N7O3	619.685	7 / 1	5.5	No
MLS003123278	C21H24N2O2	336.435	3 / 2	4.2	Yes
SMR000149188	C16H12FN3O2	297.289	4 / 0	2.0	Yes
AC1OHM6K	C20H24FN3O3S	405.488	6 / 1	2.1	Yes
SMR000634331	C26H30N4O5S	510.609	7 / 1	3.1	No
CHEMBL284010	C32H40F2N2O4	554.679	8 / 2	1.7	No
Boc-GT	C27H48N6O5	536.718	7 / 2	3.2	No
CHEMBL3665377	C28H29FN4O2	472.564	5 / 0	3.4	Yes
2-(1H-indol-3-yl)-N-(3-(4-(4-methoxyphenyl)piperazin-1-yl)propyl)-2-oxoacetamide	C24H28N4O3	420.513	5 / 2	3.2	Yes
MLS002472171	C26H24O3	384.475	3 / 0	4.9	Yes
AC1NO0SC	C26H25FN2O2S	448.556	4 / 0	5.4	No
CHEMBL259178	C16H15N5O2	309.329	6 / 2	1.9	Yes
CHEMBL124914	C14H18N2O2	246.31	3 / 1	2.5	Yes
CHEMBL444799	C21H17F2N3O3S	429.442	9 / 1	4.4	Yes
CHEMBL265879	C83H105ClN18O16	1646.31	18 / 16	3.7	No
CHEMBL2113721	C33H41BrN2O8S	705.661	9 / 2	6.3	No
CHEMBL3759981	C43H51N7O7	777.923	8 / 8	3.4	No
CHEMBL288244	C23H22Cl2FN3OS	478.407	5 / 1	4.8	Yes
CHEMBL236661	C31H40N4O3S	548.746	5 / 4	5.3	No
MLS001071091	C30H36N4O5	532.641	6 / 2	3.8	No
1-(cyclohexylmethyl)pyrrolidine	C11H21N	167.296	1 / 0	3.1	Yes
CHEMBL2204978	C24H28F3N5O3S	523.575	11 / 0	2.7	No
AC1NKQUT	C12H12N6O2S	304.328	8 / 2	0.9	Yes
CHEMBL3658348	C19H13F4N3O4S	455.384	11 / 2	2.9	No
CHEMBL81376	C24H23ClN2O	390.911	3 / 1	5.9	No
SMR000201550	C24H26N2O3S2	454.603	5 / 2	5.0	Yes
CHEMBL1891651	C25H24N2O4	416.477	5 / 1	4.8	Yes
CHEMBL2165544	C22H23F3N2O3S	452.492	7 / 0	4.9	Yes
CHEMBL2151798	C17H26N2O2	290.407	3 / 1	4.0	Yes
CHEMBL253210	C26H34FN7O	479.604	6 / 2	4.4	Yes
methyl 2-[4-(4-chlorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate	C18H16ClNO4	345.779	4 / 0	3.2	Yes
CHEMBL2312720	C18H13N3O3	319.32	4 / 1	2.9	Yes
CHEMBL1271815	C24H35N5O	409.578	5 / 1	4.1	Yes
CHEMBL3410319	C23H15F4N5O4	501.398	11 / 0	3.9	No
SMR000042447	C21H26ClN3	355.91	3 / 1	N/A	N/A
CHEMBL542473	C26H25BrCl3N5O4	657.771	5 / 3	N/A	No
MLS000877392	C21H18Cl2N2O3	417.286	5 / 1	4.1	Yes
CHEMBL564022	C29H29ClFN3O3	522.017	5 / 2	5.0	No
CHEMBL218837	C19H20ClN7O5	461.863	9 / 5	0.9	Yes
CHEMBL522894	C25H25FN4O2	432.499	6 / 0	3.8	Yes
CHEMBL1088826	C24H25NO3	375.468	3 / 1	4.9	Yes
MLS003121256	C25H35N5O	421.589	4 / 1	5.0	Yes
4-methoxy-N-(4-methylphenyl)-N-[(4-methylphenyl)sulfonyl]benzamide	C22H21NO4S	395.473	4 / 0	4.8	Yes
CHEMBL3911884	C15H21ClN2O3	312.794	4 / 2	2.3	Yes
SCHEMBL15790159	C15H21ClN2O3	312.794	4 / 2	2.3	Yes
CHEMBL3911641	C15H21ClN2O3	312.794	4 / 2	2.3	Yes
MLS003315745	C31H32N6O	504.638	6 / 0	5.9	No
MLS000071942	C27H31N7O	469.593	6 / 1	3.7	Yes
CHEMBL366216	C19H25N7	351.458	6 / 3	4.2	Yes
CHEMBL3113843	C25H31N5O4S	497.614	7 / 0	3.2	Yes
CHEMBL366819	C22H37NO2	347.543	3 / 0	5.4	No
2-chloro-N-(2-methylphenyl)-5-(phenylsulfonyl)benzamide	C20H16ClNO3S	385.862	3 / 1	4.5	Yes
CHEMBL244766	C32H42N4O5S	594.771	7 / 6	3.6	No
MLS002161239	C19H17NO5	339.347	5 / 1	3.3	Yes
CHEMBL199119	C38H43N3O4S	637.839	5 / 1	6.1	No
AC1MGC9J	C14H14FN3O2S	307.343	5 / 3	N/A	N/A
Sensorad	C25H30N2	358.529	2 / 2	5.5	No
SMR000013176	C19H25ClN2O	332.872	3 / 2	N/A	N/A
CHEMBL249797	C24H28N4O2S	436.574	6 / 2	3.9	Yes
MLS001071238	C19H19N5O3	365.393	6 / 1	3.2	Yes
CHEMBL1474245	C24H22ClN3O3S	467.968	4 / 1	5.5	No
CHEMBL498038	C21H14N3O7S-	452.417	10 / 4	2.3	Yes
BDBM50349294	C22H19Cl2FN4O3	477.317	4 / 2	3.1	Yes
2-[(4-ethylanilino)methyl]-4(3H)-quinazolinone	C17H17N3O	279.343	3 / 2	3.2	Yes
CHEMBL3126597	C26H35N5O5	497.596	9 / 3	3.2	Yes
SCHEMBL433646	C27H21F4N5O2	523.492	8 / 1	3.0	No
CHEMBL59310	C26H29NO2	387.523	2 / 1	5.1	No
3-chloro-6-(4-((2-methoxyethyl)sulfonyl)piperazin-1-yl)-2,2'-bipyridine	C17H21ClN4O3S	396.89	7 / 0	1.5	Yes
SMR000119281	C25H28N2O3	404.51	3 / 1	4.1	Yes
CHEMBL1923624	C29H37FN4O4	524.637	6 / 3	3.3	No
24090-38-8	C11H10O3S	222.258	4 / 1	2.2	Yes
CID 16147801	C91H140N30O21	1990.31	26 / 33	-3.7	No
AC1M6MI8	C16H21N3O2S	319.423	4 / 2	2.0	Yes
CHEMBL1762420	C18H28N4O4	364.446	5 / 1	1.2	Yes
CHEMBL454916	C28H38Cl2N4O3	549.537	5 / 2	4.8	No
CHEMBL385105	C75H100N18O18	1541.73	19 / 19	-1.7	No
CHEMBL11590	C24H31Br2NO5	573.322	6 / 2	N/A	No
CHEMBL3401612	C21H21Cl2N3O	402.319	2 / 1	5.5	No
3,4-dimethoxy-N-quinolin-2-ylbenzamide	C18H16N2O3	308.337	4 / 1	3.3	Yes
AC1MQM13	C11H13F3N4O2	290.246	7 / 1	1.2	Yes
CHEMBL117504	C29H34F3N3O3	529.604	7 / 1	5.4	No
CHEMBL519280	C23H21Cl3N4O	475.798	4 / 0	7.3	No
CHEMBL80370	C26H31KN4O5S2	582.775	7 / 2	N/A	No
CHEMBL488241	C16H19NO	241.334	2 / 1	3.5	Yes
AC1NWUEH	C13H17Cl2N3OS	334.259	3 / 2	3.7	Yes
CHEMBL109736	C26H32N2O5	452.551	6 / 1	1.0	Yes
CHEMBL1089629	C29H32F6N4O3	598.59	10 / 2	4.8	No
CHEMBL475910	C29H26BrNO	484.437	1 / 1	7.3	No
4-chlorophenyl 6-(methoxymethyl)-2-methyl-4-pyrimidinyl sulfoxide	C13H13ClN2O2S	296.769	5 / 0	2.0	Yes
CID 44588336	C152H233N41O44	3338.78	49 / 49	-13.7	No
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide	C18H16N2O2S	324.398	4 / 1	3.9	Yes
CHEMBL441393	C52H87N15O15S	1194.42	19 / 17	-7.6	No
CHEMBL3731454	C13H9N3O3S	287.293	6 / 1	2.9	Yes
NCGC00012408	C21H25N5	347.466	5 / 0	3.9	Yes
CHEMBL1788128	C25H30ClFN4S	473.051	4 / 1	4.2	Yes
MLS000538206	C28H35IN2O5	606.501	6 / 1	N/A	No
CHEMBL3727384	C27H26Cl2FN7O4S	634.508	8 / 3	4.7	No
CHEMBL2205078	C26H33N2+	373.564	0 / 0	5.2	No
CHEMBL1921958	C15H15N3O3S	317.363	5 / 1	1.3	Yes
AC1M6BPF	C15H12O5	272.256	5 / 0	2.7	Yes
AC1MH3L2	C18H18ClFN2O2S	380.862	5 / 1	3.8	Yes
SMR000628313	C24H29N3O4S	455.573	6 / 0	2.9	Yes
CHEMBL1077716	C19H25N3O3S	375.487	4 / 3	3.8	Yes
CHEMBL418124	C38H42ClN5O8	732.231	8 / 4	4.9	No
SMR000010405	C17H14ClN3O3S	375.827	6 / 1	3.8	Yes
CHEMBL1801072	C25H24FN5O4	477.496	7 / 2	3.7	Yes
3-(4-chlorophenyl)-6-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine	C19H14ClFN4	352.797	4 / 1	4.4	Yes
2-(4-pyridinyl)-N'-(3-thienylmethylene)-4-quinolinecarbohydrazide	C20H14N4OS	358.419	5 / 1	3.4	Yes
AC1MHBGG	C20H14F3N5	381.362	6 / 0	3.9	Yes
SCHEMBL17056279	C16H16Cl3NO	344.66	2 / 1	4.9	Yes
methyl 4-((2-(4-fluorobenzoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy)benzoate	C27H26FNO6	479.504	7 / 0	4.5	Yes
CHEMBL3949898	C27H39N7O2	493.656	5 / 4	2.3	Yes
2-(9h-carbazol-9-yl)benzoic acid	C19H13NO2	287.318	2 / 1	4.5	Yes
CHEMBL2165330	C24H22BrClN6O6S	637.89	12 / 2	4.1	No
CHEMBL441675	C30H36ClN5O2S	566.161	6 / 3	4.1	No
CHEMBL3731621	C19H14N4O2S2	394.467	7 / 0	4.7	Yes
CHEMBL3977624	C31H38ClN5O2S	580.188	6 / 3	7.0	No
2-methyl-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)benzamide	C23H25N3O	359.473	3 / 1	5.1	No
CHEMBL3793112	C18H20ClNO2	317.813	3 / 0	3.7	Yes
CHEMBL1435125	C22H26N2O	334.463	1 / 1	4.6	Yes
SCHEMBL1673234	C22H22FN5O2	407.449	7 / 0	3.4	Yes
MLS000678373	C21H16N4O4S	420.443	8 / 1	2.2	Yes
CHEMBL1554375	C18H17F3N2O3S	398.4	7 / 1	2.7	Yes
MLS003122381	C20H17FN2OS	352.427	4 / 1	4.2	Yes
CHEMBL1669412	C19H21N3	291.398	3 / 0	2.1	Yes
CHEMBL542298	C26H40ClNO2	434.061	3 / 1	N/A	N/A
CHEMBL3891887	C31H34FNO4	503.614	5 / 1	6.0	No
MLS000537437	C25H19BrF3N3O2S	562.405	8 / 1	5.9	No
CHEMBL1783908	C16H27N3O3	309.41	6 / 0	1.4	Yes
CHEMBL1688486	C24H24O3	360.453	3 / 1	5.5	No
SCHEMBL16944797	C23H29N5O	391.519	6 / 0	4.7	Yes
CHEMBL425069	C27H28ClN5O3	506.003	6 / 1	4.3	No
CHEMBL265906	C60H81N11O16	1212.37	17 / 13	-1.1	No
MLS003121152	C30H33N5O3	511.626	5 / 2	5.3	No
MLS001204121	C20H18N6O3S	422.463	7 / 3	2.0	Yes
MLS003118000	C20H22N2O3S	370.467	5 / 1	3.3	Yes
CHEMBL595015	C22H28N4O	364.493	4 / 0	4.8	Yes
CHEMBL402699	C52H76N12O16	1125.25	17 / 15	-4.1	No
CHEMBL117751	C44H65N11O7	860.074	10 / 10	-0.6	No
CHEMBL337023	C24H33NO4	399.531	5 / 1	4.6	Yes
CHEMBL302029	C35H39FN4O5	614.718	8 / 0	4.8	No
MLS000733663	C22H17ClN4O	388.855	3 / 1	3.6	Yes
SMR000001967	C20H21N3O3S	383.466	6 / 1	3.9	Yes
SCHEMBL4536467	C23H24N2O3	376.456	4 / 0	3.4	Yes
SCHEMBL4534799	C23H24N2O3	376.456	4 / 0	3.4	Yes
CHEMBL3112601	C23H24N2O3	376.456	4 / 0	3.4	Yes
CHEMBL3977305	C27H31NO4	433.548	5 / 2	3.8	Yes
SCHEMBL878409	C27H31NO4	433.548	5 / 2	3.8	Yes
CHEMBL513423	C22H26ClFN2O2	404.91	5 / 2	3.1	Yes
CHEMBL466102	C20H12ClF3NNaO3	429.755	7 / 0	N/A	N/A
CHEMBL239620	C14H9Cl2N3	290.147	3 / 0	4.1	Yes
CHEMBL3311132	C44H58ClN5O8	820.425	8 / 6	7.2	No
CHEMBL3686004	C23H23BrFN3O3	488.357	5 / 2	4.6	Yes
MLS000678714	C17H18BrNO4	380.238	4 / 0	3.7	Yes
CHEMBL3716930	C26H25N5O6	503.515	9 / 0	3.2	No
CHEMBL1336578	C18H14F3N3O2S2	425.444	9 / 1	4.6	Yes
1-(3-methylphenoxy)-3-nitrodibenzo[b,f][1,4]oxazepin-11(10H)-one	C20H14N2O5	362.341	5 / 1	4.1	Yes
CHEMBL241684	C23H21N7O2	427.468	6 / 1	3.4	Yes
CHEMBL3236565	C14H23N5O	277.372	6 / 3	0.8	Yes
SCHEMBL17557589	C28H28Cl2N4O3S	571.517	7 / 2	5.6	No
CHEMBL438422	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413304	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL428315	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384274	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409406	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411977	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385507	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410402	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL216901	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414911	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386194	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415827	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407601	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384088	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL217596	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262941	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL439278	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409993	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266426	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411422	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385149	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL439058	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL276698	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406617	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL441748	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL444093	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411281	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL439070	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411622	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408250	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL383867	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415443	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL263928	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406623	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405236	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL403499	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL425455	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266075	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264585	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL427648	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265852	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264328	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415793	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413622	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438754	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264557	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414127	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408503	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386130	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL424913	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL217161	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407657	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385148	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL217432	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL426159	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384394	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384314	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438466	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL269312	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405064	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407872	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409778	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414529	C63H98N18O13S	1347.65	17 / 15	-2.3	No
Substance P	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264713	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410796	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL267139	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412919	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413406	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410018	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL444112	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL216569	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262964	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405306	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL404964	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262682	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410227	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406689	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL276697	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL267672	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415529	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265618	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415013	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405514	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL383886	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL217325	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407871	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415442	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL402885	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL436736	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438091	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405950	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262846	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262688	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415147	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL430253	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266517	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL2115535	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438015	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415634	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406616	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL2115531	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL276041	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386680	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL429612	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438949	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384716	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL383889	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411014	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL428122	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266604	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437638	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415346	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384628	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL268791	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409293	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384107	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL269284	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412182	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414909	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL268424	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411061	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406876	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438907	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412920	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437088	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412207	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410385	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407735	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL268374	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410361	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL276038	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408051	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL217484	C63H98N18O13S	1347.65	17 / 15	-2.3	No
Substance P, phe(7)-	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265889	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412775	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384071	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386687	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405775	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386762	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL216902	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412701	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414594	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266744	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL436677	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL428620	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411060	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265848	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437047	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410378	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412800	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL273226	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL261995	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406564	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL427756	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL268794	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415396	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL404591	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415854	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413701	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409763	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406147	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412369	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438455	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414296	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL440579	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414059	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411208	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407259	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386536	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405412	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL268188	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406563	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL404830	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262847	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL263331	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412870	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386026	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262973	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265278	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407759	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384582	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410379	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406622	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409166	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266440	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265634	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405777	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411563	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415395	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL436885	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385700	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266206	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL217381	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408521	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL263673	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410370	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL275077	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384276	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL440807	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384853	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405115	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL402253	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412545	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412038	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406615	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412048	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411207	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412181	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386195	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL216725	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414910	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL427597	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410543	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265542	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413623	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL276696	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437223	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406579	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407478	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413664	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL2115534	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL383852	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL268396	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264917	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407189	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL429526	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265279	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385567	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL267512	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL446461	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL217483	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405780	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408317	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415404	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410951	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL2115547	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412502	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437335	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266441	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL441923	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438051	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415242	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437862	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405116	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL439474	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386129	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415125	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410369	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265280	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411978	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL217383	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL444115	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414141	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408011	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL2115533	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262757	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384583	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL436843	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405911	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385970	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413083	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266743	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405257	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415618	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409764	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406164	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384357	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262029	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386273	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412483	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410569	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407758	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438419	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL440425	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264649	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415146	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408748	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412240	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL441921	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL268646	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413129	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408927	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL263309	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL427788	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407500	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL402251	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410017	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL404961	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL267381	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262752	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407261	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410544	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413166	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412503	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438770	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409592	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407477	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL217162	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266425	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL216583	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL436733	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265730	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL263549	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414480	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437639	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385763	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413693	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266274	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415211	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL404965	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264711	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412401	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385470	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437652	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405675	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL217431	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL263674	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407624	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL440252	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL429039	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414276	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL427620	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406350	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412700	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414370	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL267511	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415454	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414905	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL216936	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL428136	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386568	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415347	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409575	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415403	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438087	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL263414	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405932	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408010	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410371	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406841	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL428473	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410882	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410990	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414788	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415363	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410228	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438886	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414058	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL552880	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL439524	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413159	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437904	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405256	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386775	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409965	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410989	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409799	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405779	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386558	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL440256	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL276040	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407190	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438272	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411734	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410546	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415587	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413909	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL216421	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL441379	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405776	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265988	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264366	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL436868	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL436689	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415348	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL436960	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406162	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL216074	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438646	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL268186	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413663	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413837	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414695	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386688	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264463	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264285	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437665	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264329	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414787	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384110	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL269608	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL216969	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266428	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415856	C63H98N18O13S	1347.65	17 / 15	-2.3	No
sub-stance p	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408050	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408505	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL439715	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385378	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL429160	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262571	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409609	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL275075	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410173	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409198	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386477	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409995	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL2115537	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL426696	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL441182	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL268793	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405472	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414906	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL267065	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408303	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264251	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL263221	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409362	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL442808	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409770	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413691	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405949	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL2115536	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413130	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385380	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL404831	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409199	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412047	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL427577	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406840	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406073	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264838	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266275	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262473	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL268591	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262283	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL439708	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265890	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL267829	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410612	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384286	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL409994	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415031	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412402	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265352	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412040	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412619	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410180	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL407260	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386567	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL439365	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414277	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438193	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265902	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL263307	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL405436	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL429528	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL267970	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL425266	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411446	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL414499	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415163	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265647	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL428308	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL2115532	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386340	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412164	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL428811	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL437462	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL276293	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL383853	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL265310	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415853	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386193	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264584	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415012	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411777	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384359	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408749	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410199	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262239	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL411573	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413236	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385702	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438933	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL408009	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL264775	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL269607	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL263330	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL384275	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412501	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL266427	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL216788	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL385726	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL386696	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL410545	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL406370	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL412334	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL439438	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL429348	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL269285	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL262834	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL218508	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL404832	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL438084	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413695	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL415148	C63H98N18O13S	1347.65	17 / 15	-2.3	No
CHEMBL413248	C63H98N18O13S	1347.65	17 / 15	-2.3	No
DORA-22	C23H22F2N4O2	424.452	7 / 0	3.6	Yes
898460-45-2	C24H32N4O2S	440.606	4 / 0	3.3	Yes
1-[(4-methoxyphenyl)methyl]benzotriazole	C14H13N3O	239.278	3 / 0	2.8	Yes
MLS001165048	C26H34N2O7	486.565	8 / 1	1.5	Yes
AC1N8RBE	C19H21N5O5S2	463.527	9 / 1	1.7	Yes
CHEMBL282680	C19H18N2O2	306.365	3 / 1	2.6	Yes
CHEMBL287819	C33H30N6OS	558.704	7 / 0	7.3	No
AC1LLL4Q	C15H18ClN5O4	367.79	9 / 2	3.4	Yes
2-[Benzenesulfonyl-(4-fluoro-phenyl)-amino]-N-furan-2-ylmethyl-acetamide	C19H17FN2O4S	388.413	6 / 1	2.7	Yes
CHEMBL446459	C14H19F2N3O	283.323	4 / 2	2.6	Yes
AC1ONZ4S	C22H20N2O3S	392.473	4 / 1	4.2	Yes
892757-79-8	C19H17N3O3S	367.423	7 / 0	4.0	Yes
CHEMBL368783	C20H22N2O	306.409	2 / 1	4.1	Yes
Ac-RYYKWR-NH2	C49H69N15O9	1012.19	12 / 15	-1.3	No
CHEMBL2181190	C22H25FN2O	352.453	4 / 0	5.5	No
SMR000130086	C23H30N4O5S	474.576	7 / 1	1.2	Yes
1-[2-(2-chlorophenoxy)ethoxy]-2-methoxy-4-methylbenzene	C16H17ClO3	292.759	3 / 0	4.5	Yes
CHEMBL540049	C16H28ClN2O4P	378.834	6 / 2	N/A	N/A
CHEMBL3325646	C31H36N6O3	540.668	5 / 2	3.5	No
CHEMBL418308	C35H32N4O3S2	620.786	8 / 3	6.0	No
MLS000833680	C9H6BrN3O5	316.067	6 / 1	2.2	Yes
SMR000124404	C20H24N4O6S2	480.554	10 / 0	1.9	Yes
CHEMBL224615	C17H14N4OS	322.386	5 / 0	3.2	Yes
CHEMBL94438	C30H26F2N4O4	544.559	9 / 2	2.1	No
MLS000727725	C24H26ClN3	391.943	2 / 1	N/A	N/A
CHEMBL236457	C35H67N11O8	769.99	10 / 11	-0.3	No
MLS001128837	C21H24Cl3N3O3S	504.851	5 / 0	4.1	No
CHEMBL3716002	C24H25FN2O5S	472.531	7 / 0	3.5	Yes
BDBM50070217	C15H17BrN4O3	381.23	5 / 2	1.9	Yes
MLS000948115	C22H24N4OS	392.521	5 / 1	4.6	Yes
CHEMBL3945795	C15H25NO	235.371	2 / 0	2.6	Yes
CHEMBL3219269	C34H30F2N4O2	564.637	6 / 1	6.2	No
SMR000172878	C30H31N3O3S	513.656	4 / 2	5.3	No
SMR000067473	C12H17N5O5	311.298	8 / 0	-0.5	Yes
SCHEMBL931468	C23H26N4O2	390.487	5 / 0	3.1	Yes
CHEMBL3609619	C32H30F6N4O5	664.605	12 / 5	4.5	No
CHEMBL95508	C22H21ClN2O5	428.869	5 / 1	3.9	Yes
MLS000045058	C18H18F3N3O4S	429.414	9 / 1	2.5	Yes
CHEMBL3785142	C14H17NO3S	279.354	4 / 1	1.8	Yes
8-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2-methyl-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one	C25H22FN3O3	431.467	6 / 0	3.9	Yes
CHEMBL290612	C25H30N2O3	406.526	5 / 0	4.4	Yes
7-bromo-5-(4-fluorophenyl)-4-(2-oxo-2H-chromene-3-carbonyl)-4,5-dihydro-1H-benzo[e][1,4]diazepin-2(3H)-one	C25H16BrFN2O4	507.315	5 / 1	4.5	No
CHEMBL412753	C55H78N12O17S2	1243.42	21 / 18	-5.7	No
CHEMBL2337496	C12H13ClN2O	236.699	2 / 2	1.4	Yes
MLS000735645	C24H26FNO3	395.474	5 / 1	3.6	Yes
CHEMBL540799	C24H25ClFNO3	429.916	5 / 1	N/A	N/A
CHEMBL122105	C30H34N2O	438.615	2 / 1	7.1	No
CID 44370594	C14H21N3O6	327.337	7 / 4	N/A	N/A
CHEMBL367705	C13H13N5O	255.281	4 / 2	0.7	Yes
CHEMBL1950564	C26H24FN3O2S	461.555	7 / 2	2.6	Yes
AC1MG75B	C19H19ClN2O5S	422.88	5 / 1	2.8	Yes
CHEMBL3613138	C18H13N5O2S	363.395	7 / 1	4.0	Yes
CHEMBL3219001	C34H31ClN4O2	563.098	4 / 1	6.7	No
CHEMBL415223	C37H44N2O2	548.771	3 / 2	8.1	No
MLS000882857	C24H24Cl2N2O3	459.367	3 / 1	4.3	Yes
CHEMBL1938927	C26H24FN3O2S	461.555	7 / 1	2.6	Yes
CID 45273296	C22H19ClF4N2O	438.851	7 / 2	5.9	No
CHEMBL143029	C29H31ClN2O2	475.029	4 / 1	5.6	No
CHEMBL1437935	C24H23N7OS	457.556	6 / 1	4.0	Yes
SMR000151229	C26H32N4O2	432.568	2 / 2	4.0	Yes
CHEMBL317532	C26H28FNO4	437.511	6 / 1	4.9	Yes
CHEMBL553066	C17H23ClN2O3	338.832	4 / 3	N/A	N/A
AC1MR85V	C25H35N3O5S2	521.691	8 / 1	4.6	No
AC1OSKCM	C20H23N3OS	353.484	4 / 1	4.5	Yes
CHEMBL208247	C26H26F2N4O3	480.516	8 / 1	3.6	Yes
AC1LQJ8G	C19H22F3N5O2S	441.473	9 / 1	2.5	Yes
CHEMBL362536	C19H23ClN4O2S	406.929	5 / 3	3.0	Yes
MLS000673026	C19H19NO2	293.366	2 / 0	3.7	Yes
CHEMBL2057611	C13H16N2O2	232.283	3 / 2	2.8	Yes
ZINC03258950	C16H19ClN2O2	306.79	2 / 1	3.4	Yes
RWJ-68354	C19H15FN4O	334.354	5 / 2	3.3	Yes
CHEMBL366708	C37H48ClN5O3	646.273	6 / 3	5.4	No
MLS000530432	C19H21ClN2O4S2	440.957	6 / 1	3.1	Yes
CHEMBL416651	C29H31ClN6O3	547.056	6 / 4	3.6	No
CHEMBL50283	C29H31ClN6O3	547.056	6 / 4	3.6	No
CHEMBL215974	C25H30Cl2F3N3O	516.43	6 / 1	6.0	No
CHEMBL294134	C31H42N6O8	626.711	9 / 8	-2.2	No
MLS001123114	C21H20ClNO3S	401.905	4 / 1	3.9	Yes
MLS001160708	C25H24N4O4S2	508.611	9 / 0	3.9	No
CHEMBL3588870	C33H33F7N2O3	638.627	11 / 1	6.6	No
AC1NC5YE	C17H25ClN2O5S	404.906	6 / 1	2.4	Yes
CHEMBL168764	C13H14IN3	339.18	3 / 0	3.7	Yes
CHEMBL464916	C21H27N3O	337.467	3 / 2	4.8	Yes
CHEMBL237926	C27H37N7O4	523.638	8 / 3	2.0	No
CHEMBL3114514	C21H16FN3O	345.377	3 / 2	4.3	Yes
CHEMBL3763534	C22H27ClN2O	370.921	2 / 1	N/A	N/A
CHEMBL303116	C30H32N4O3	496.611	3 / 3	4.3	Yes
CHEMBL3605035	C20H14Cl2O3	373.229	3 / 2	5.8	No
CHEMBL356213	C21H39NO2	337.548	2 / 2	6.1	No
CHEMBL352931	C21H39NO2	337.548	2 / 2	6.1	No
CHEMBL361311	C25H24N2O4S	448.537	5 / 2	4.4	Yes
ASN 06369937	C24H30FN3O5	459.518	6 / 2	3.3	Yes
MLS001095681	C20H18N2O4S	382.434	6 / 1	2.8	Yes
CHEMBL236787	C28H28FN5	453.565	4 / 2	5.7	No
CHEMBL3400190	C24H32N2O3	396.531	3 / 2	5.1	No
UNII-10521U3EQA	C23H31NO3S	401.565	4 / 0	4.2	Yes
850781-34-9	C18H17FN4O3S	388.417	6 / 1	1.9	Yes
CHEMBL1891980	C21H27N5O3	397.479	6 / 1	2.7	Yes
CHEMBL1929538	C21H29NO6S	423.524	7 / 2	1.7	Yes
MLS003589962	C16H19ClN2O2	306.79	3 / 2	3.5	Yes
ASN 09859267	C18H13ClN4O2	352.778	4 / 2	2.4	Yes
CHEMBL2071539	C20H22N4O4S	414.48	6 / 3	3.0	Yes
69338-35-8	C8H13NO3	171.196	3 / 1	-0.4	Yes
CHEMBL352378	C19H27ClN4O2	378.901	6 / 0	4.7	Yes
N-(4-bromo-2-methylphenyl)oxolane-2-carboxamide	C12H14BrNO2	284.153	2 / 1	2.4	Yes
CHEMBL1338308	C22H20FN5OS	421.494	6 / 1	3.7	Yes
SMR000104366	C18H22N2O5S	378.443	6 / 1	2.3	Yes
AC1MD0KB	C13H13N3OS	259.327	4 / 1	2.2	Yes
CHEMBL1255085	C23H25NO5	395.455	6 / 3	3.9	Yes
[4-(4-chlorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl](4-nitrophenyl)methanone	C18H17ClN2O3	344.795	4 / 0	3.6	Yes
CHEMBL371328	C26H26N2O2	398.506	3 / 1	5.1	No
AC1O3UNV	C21H20N2O2S	364.463	3 / 1	5.4	No
BAS 00314132	C20H20N6O	360.421	7 / 2	4.9	Yes
1-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)urea	C14H12ClFN2O	278.711	2 / 2	4.5	Yes
CHEMBL3115074	C23H28N2O4	396.487	5 / 2	1.3	Yes
SCHEMBL539819	C50H47Cl2N3O7	872.84	9 / 2	8.1	No
N'-{[1-(3-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-4-chloro-1-methyl-1H-pyrazole-3-carbohydrazide	C18H17BrClN5O	434.722	3 / 1	4.0	Yes
MLS001150042	C16H12BrNO5S	410.238	5 / 0	2.7	Yes
CHEMBL3098244	C23H27F3N6O4S	540.562	13 / 4	2.1	No
CHEMBL3098242	C23H27F3N6O4S	540.562	13 / 4	2.1	No
CHEMBL381452	C30H36N4O	468.645	3 / 3	7.4	No
CHEMBL376920	C19H15N3	285.35	3 / 1	4.4	Yes
CHEMBL3417505	C20H27N3O2	341.455	4 / 1	2.8	Yes
CHEMBL1773104	C30H29N5O5S	571.652	8 / 1	4.1	No
Strychnine, Nb-oxide	C21H22N2O3	350.418	3 / 0	1.4	Yes
Genostrychnine	C21H22N2O3	350.418	3 / 0	1.4	Yes
CHEMBL511558	C25H14Cl3N3O	478.757	3 / 1	6.8	No
MLS000519989	C16H16BrNO5S2	446.33	6 / 1	3.2	Yes
MLS003183422	C22H16ClF3N2	400.829	4 / 0	7.3	No
N-(2,6-dimethylphenyl)-2-(4-methoxyphenyl)-5,7-dimethylimidazo[1,2-a]pyrimidin-3-amine	C23H24N4O	372.472	4 / 1	6.2	No
CHEMBL1476019	C20H17N3O4	363.373	5 / 1	3.0	Yes
SMR000193353	C21H18N2O2S	362.447	4 / 0	4.3	Yes
BDBM118149	C36H31Cl2N3O3	624.562	4 / 1	7.9	No
CHEMBL14538	C21H24FN3O2	369.44	6 / 1	3.8	Yes
CHEMBL2163572	C29H38N4O3	490.648	6 / 1	4.2	Yes
AC1LXTED	C19H11NO4S2	381.42	6 / 1	3.8	Yes
SMR000249534	C32H32N8O2	560.662	7 / 1	N/A	No
MLS001006036	C19H16N2O3S	352.408	4 / 1	3.1	Yes
CHEMBL206039	C16H17N3S	283.393	4 / 1	4.8	Yes
CHEMBL488529	C30H32FN3O3	501.602	5 / 1	4.3	No
CHEMBL216050	C26H29N3O	399.538	3 / 0	4.2	Yes
CHEMBL291602	C29H35N7O7	593.641	7 / 7	-0.8	No
MLS000834729	C21H34N4O4	406.527	5 / 2	3.4	Yes
ethyl {(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate	C13H13NO5S	295.309	6 / 0	2.2	Yes
CHEMBL437216	C29H35N3O	441.619	3 / 0	5.7	No
SMR000079608	C18H19ClN2O6S	426.868	7 / 2	3.0	Yes
CHEMBL1939595	C20H25N3O2	339.439	3 / 0	4.4	Yes
CHEMBL2336550	C23H26N2O2S	394.533	4 / 0	4.5	Yes
CHEMBL538281	C28H26BrCl2N5O5S	695.41	7 / 2	5.7	No
PROPYLBENZILYLCHOLINE MUSTARD	C21H26ClNO3	375.893	4 / 1	4.2	Yes
CHEMBL131242	C33H42N8O4	614.751	10 / 5	3.7	No
AC1LACWJ	C21H25NO2	323.436	3 / 0	4.3	Yes
CHEMBL539091	C26H33ClN2O4S	505.07	6 / 3	N/A	No
Prenalterol	C12H19NO3	225.288	4 / 3	1.4	Yes
CHEMBL571517	C37H54O3	546.836	3 / 1	10.0	No
CHEMBL3915468	C27H27ClF3N3O3	533.976	7 / 2	4.9	No
N-[4-(diethylamino)-2-methylphenyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide	C20H22N4O2	350.422	4 / 1	2.1	Yes
Pyrimidin-4-ylacetamide, 6	C22H29N7O2	423.521	7 / 1	2.2	Yes
MLS000758486	C20H14O4	318.328	4 / 2	3.9	Yes
SMR000219845	C25H18ClN5O4S	519.96	7 / 1	5.2	No
CHEMBL100162	C26H26N2OS2	446.627	4 / 1	6.2	No
CHEMBL607881	C15H20IN5O4	461.26	8 / 4	1.6	Yes
CHEMBL1794795	C21H28N2O6	404.463	7 / 2	N/A	N/A
2-(4-isopropylphenoxy)-N-[4-(trifluoromethoxy)phenyl]acetamide	C18H18F3NO3	353.341	6 / 1	5.0	Yes
MLS001159402	C21H25FN2O5S	436.498	7 / 0	2.4	Yes
ALX-1393	C23H22FNO4	395.43	6 / 2	1.2	Yes
CHEMBL3353895	C23H29N5O	391.519	5 / 0	4.0	Yes
AC1NHAAX	C19H23NO2	297.398	2 / 1	4.5	Yes
7000-61-5	C15H15N5O4	329.316	6 / 3	0.7	Yes
CHEMBL3818805	C24H27ClN4O	422.957	2 / 2	4.8	Yes
KUC103867N	C14H11NO2S	257.307	3 / 0	3.0	Yes
AC1OBT9D	C17H19N3OS	313.419	3 / 2	3.5	Yes
SMR000163226	C22H16ClN3	357.841	2 / 0	5.8	No
phenacyl piperidine-1-carbodithioate	C14H17NOS2	279.416	3 / 0	3.5	Yes
CHEMBL1317902	C19H17N3O4S	383.422	7 / 1	3.0	Yes
CHEMBL2429880	C24H30ClN3O3	443.972	4 / 2	N/A	N/A
SMR000177440	C22H26Cl2N4O2	449.376	3 / 2	5.4	No
CHEMBL400148	C26H24F7NO2	515.472	10 / 0	6.2	No
CHEMBL1315287	C25H23ClN4O3	462.934	5 / 1	4.8	Yes
L-Cysteinesulfinic acid	C3H7NO4S	153.152	6 / 3	-4.2	Yes
AC1N0YGA	C3H7NO4S	153.152	5 / 2	-4.7	Yes
D-Alanine, 3-sulfino-	C3H7NO4S	153.152	6 / 3	-4.2	Yes
N-benzyl-4-bromo-3-ethoxybenzenesulfonamide	C15H16BrNO3S	370.261	4 / 1	3.4	Yes
CHEMBL175586	C19H20F3NO2S	383.429	6 / 0	4.2	Yes
N-[2-(4-chlorophenyl)ethyl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]succinamide	C27H32ClN5O2	494.036	5 / 2	3.8	Yes
CHEMBL520100	C19H24ClN3O2	361.87	4 / 0	4.0	Yes
AC1LCKZJ	C21H26N6O	378.48	5 / 1	3.4	Yes
CHEMBL3597629	C36H37ClFNO5	618.142	6 / 2	8.1	No
CHEMBL557188	C60H72F6N10O9	1191.29	16 / 10	7.4	No
CHEMBL3361419	C24H34N6O3	454.575	6 / 4	1.7	Yes
MLS001177120	C22H27N3O6S	461.533	9 / 1	1.6	Yes
CID 54587035	C20H25N9O7S2	567.596	12 / 4	N/A	No
CHEMBL3941102	C28H31F3N4O2	512.577	8 / 1	3.9	No
AC1NCLBG	C19H18N2O4S	370.423	5 / 2	2.7	Yes
CHEMBL600482	C22H14F2N2O3	392.362	7 / 1	4.3	Yes
AC1LQT3K	C18H15ClN4S	354.856	4 / 0	5.5	No
AC1MVWSF	C19H15F3N6O6	480.36	12 / 2	5.2	No
CHEMBL377340	C18H19N3O	293.37	3 / 1	4.1	Yes
AC1NDJ6I	C24H19ClN2OS	418.939	3 / 1	6.5	No
CHEMBL72953	C14H15F2N5	291.306	6 / 1	3.7	Yes
CHEMBL3669096	C23H22FN5O2	419.46	8 / 1	5.0	Yes
CHEMBL201847	C26H28N4O4	460.534	4 / 1	3.5	Yes
MLS000556734	C31H33N7O3	551.651	6 / 2	5.5	No
CHEMBL42653	C31H32ClN3O4	546.064	4 / 2	4.5	No
AC1MQN6I	C18H22N4O6S2	454.516	8 / 4	-0.1	Yes
2-{3-[4-(2,4-dichlorobenzyl)piperazin-1-yl]-3-oxopropyl}-1H-isoindole-1,3(2H)-dione	C22H21Cl2N3O3	446.328	4 / 0	2.9	Yes
AC1NVXS1	C14H12ClN3O3	305.718	5 / 1	2.8	Yes
CHEMBL92896	C21H24ClFN2O	374.884	4 / 1	3.5	Yes
MLS003116843	C30H33N5O3	511.626	5 / 1	3.9	No
AC1NKK02	C25H28ClN5O2S	498.042	6 / 1	4.2	Yes
CHEMBL471514	C24H24ClF3N4O2	492.927	7 / 1	4.5	Yes
SCHEMBL1532866	C18H23N3O2	313.401	4 / 2	2.6	Yes
AC1NY53V	C18H15N3O3	321.336	3 / 1	3.3	Yes
CHEMBL2030757	C23H23Cl3N4O3S	541.872	5 / 1	5.3	No
CHEMBL26790	C33H36Cl2N4O2	591.577	3 / 1	6.1	No
AC1OC89K	C12H9Cl2N3OS	314.184	3 / 2	3.5	Yes
TASOSARTAN	C23H21N7O	411.469	6 / 1	3.0	Yes
CHEMBL318956	C21H22N2O2	334.419	3 / 1	3.5	Yes
CHEMBL398905	C23H34O2	342.523	2 / 1	6.6	No
SCHEMBL4154525	C17H16F3NOS	339.376	6 / 1	5.8	No
117690-47-8	C17H24O3	276.376	3 / 1	5.2	No
MLS001172692	C22H23N3O2	361.445	4 / 1	3.2	Yes
CHEMBL3092630	C22H19F3N4O3	444.414	8 / 2	3.9	Yes
CHEMBL2017692	C38H34N6O2	606.73	4 / 1	5.8	No
AC1OBXRC	C16H16BrNO3	350.212	4 / 0	4.1	Yes
Oprea1_600257	C18H20N4O3S2	404.503	8 / 1	3.9	Yes
CHEMBL354049	C33H40N4O5	572.706	6 / 5	4.8	No
CHEMBL83942	C33H40N4O5	576.722	6 / 5	4.8	No
6-amino-4-(5-bromo-2-fluorophenyl)-3-propyl-4,7-dihydroisoxazolo[5,4-b]pyridine-5-carbonitrile	C16H14BrFN4O	377.217	6 / 2	4.1	Yes
CHEMBL2346767	C23H24N2O2	360.457	2 / 2	4.7	Yes
AC1M63SY	C13H10ClNO2S	279.738	3 / 0	2.7	Yes
SCHEMBL2683422	C28H37N3O3	463.622	4 / 2	2.7	Yes
SMR000006848	C18H20N4O	308.385	4 / 2	3.3	Yes
SMR000041576	C11H15NO3	209.245	4 / 1	2.3	Yes
SMR000172981	C31H31FN4O4S	574.671	8 / 2	6.2	No
CHEMBL3715726	C28H23ClN4O5S2	595.085	10 / 0	6.1	No
Lopac-D-2763	C34H41N5O8S	679.789	9 / 4	N/A	No
MLS000859925	C34H41N5O8S	679.789	9 / 4	N/A	No
Dihydroergotamine mesylate	C34H41N5O8S	679.789	9 / 4	N/A	No
Dihydroergotamine mesylate	C34H41N5O8S	679.789	9 / 4	N/A	No
CHEMBL93859	C34H45N7O5	631.778	6 / 5	3.2	No
MLS002169188	C24H26N2O7S	486.539	8 / 1	3.3	Yes
SCHEMBL3033160	C26H36N6O	448.615	6 / 2	3.6	Yes
CHEMBL98665	C43H47FN4O6S	766.929	8 / 1	8.9	No
SCHEMBL16483386	C19H23FN2O2	330.403	5 / 1	4.2	Yes
CHEMBL158557	C33H29NO7	551.595	7 / 2	5.1	No
MLS002164458	C21H24F2N2O4S	438.49	7 / 0	2.9	Yes
CHEMBL124642	C23H31N3O	365.521	3 / 0	3.5	Yes
(5-Phenylethynyl-furan-2-yl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone	C22H19N3O2	357.413	4 / 0	3.7	Yes
CHEMBL2442997	C28H34N4O3	474.605	6 / 1	3.0	Yes
CHEMBL3933958	C26H36N8O2S	524.688	5 / 4	0.8	No
CHEMBL3897010	C26H36N8O2S	524.688	5 / 4	0.8	No
CHEMBL417645	C29H29F3N4O3	538.571	8 / 0	4.1	No
MLS000766439	C31H34N2O4	498.623	5 / 1	4.2	Yes
CHEMBL238385	C10H14N2O3	210.233	5 / 2	1.0	Yes
MLS-0390943.0001	C13H15N3S	245.344	4 / 0	3.6	Yes
1-(2,4-dichlorophenyl)-3-pyrazin-2-ylurea	C11H8Cl2N4O	283.112	3 / 2	1.9	Yes
SMR000471039	C33H29BrFN3O4	630.514	5 / 0	5.6	No
SMR000000804	C21H27N3O3	369.465	4 / 1	3.7	Yes
SMR000201450	C23H23N3O3S2	453.575	6 / 2	4.5	Yes
CHEMBL605141	C29H30N4O	450.586	3 / 0	4.9	Yes
CHEMBL3183290	C24H29N5O3S	467.588	7 / 1	3.9	Yes
SMR000127622	C22H26N2O	334.463	2 / 1	4.9	Yes
MLS001210202	C17H12N4O5	352.306	7 / 2	3.6	Yes
CHEMBL1552585	C23H25NO3S2	427.577	4 / 1	5.0	Yes
CHEMBL1084895	C24H25F3N4O2	458.485	7 / 1	4.1	Yes
CHEMBL322194	C39H48N4O6	668.835	8 / 0	5.4	No
MLS002243256	C22H25N3O4	395.459	4 / 1	3.8	Yes
MLS001078828	C24H23BrN2O3S	499.423	4 / 0	4.6	Yes
CHEMBL1317151	C26H25N3O4	443.503	6 / 2	5.2	No
CHEMBL3287059	C34H48N12O5	704.837	7 / 10	-1.3	No
CHEMBL3287061	C34H48N12O5	704.837	7 / 10	-1.3	No
CHEMBL3901430	C27H31N5O4S	521.636	9 / 1	3.8	No
ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]benzoate	C18H21NO4	315.369	5 / 2	3.2	Yes
AC1NJX3J	C20H19N3O5	381.388	5 / 2	2.2	Yes
MLS000948142	C25H18N2O7S	490.486	9 / 2	4.5	Yes
AC1LVDP6	C25H18N2O7S	490.486	9 / 2	4.5	Yes
CHEMBL475389	C25H38N2O6S	494.647	8 / 5	2.5	Yes
ethyl 1-(3-benzoylquinolin-4-yl)piperidine-3-carboxylate	C24H24N2O3	388.467	5 / 0	4.4	Yes
SMR000196863	C13H9ClN2O3S2	340.796	7 / 0	3.9	Yes
SCHEMBL215462	C26H30N2O5S	482.595	7 / 1	5.3	No
CHEMBL240249	C26H28N4O3	444.535	5 / 1	3.7	Yes
896286-73-0	C20H25N3O4S2	435.557	6 / 2	2.6	Yes
CHEMBL1328077	C24H25N3O2S	419.543	3 / 1	3.8	Yes
MLS001141066	C16H18N2O4S	334.39	5 / 1	1.4	Yes
N-(3-(((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)amino)-3-oxopropyl)-4-methylbenzamide	C18H22N4O4	358.398	4 / 2	-0.2	Yes
CHEMBL263058	C23H28IN3O6	569.396	8 / 3	N/A	No
CHEMBL229698	C24H26ClN3O	407.942	2 / 1	6.1	No
4-({4-[(4-benzyl-1-piperidinyl)carbonothioyl]phenoxy}acetyl)morpholine	C25H30N2O3S	438.586	4 / 0	3.8	Yes
CHEMBL417069	C26H25NO4	415.489	5 / 1	6.0	No
MLS001212230	C14H12N4O	252.277	4 / 1	3.1	Yes
CHEMBL523249	C20H32N2O	316.489	3 / 1	4.0	Yes
CHEMBL13120	C24H24FN3	373.475	3 / 1	5.0	Yes
CHEMBL47868	C29H29NO10	551.548	11 / 2	1.7	No
CHEMBL298664	C29H29NO10	551.548	11 / 2	1.7	No
isopropyl 2-[4-(3-chlorophenyl)piperazino]nicotinate	C19H22ClN3O2	359.854	5 / 0	4.2	Yes
MLS003130160	C26H34N2O5S	486.627	6 / 1	3.4	Yes
MLS000735801	C24H26N2O3	390.483	4 / 1	4.1	Yes
2,4,6-Trichloronitrobenzene	C6H2Cl3NO2	226.437	2 / 0	3.6	Yes
MLS003590951	C23H26ClFN6O2	472.949	8 / 0	3.8	Yes
CHEMBL94784	C17H23ClN4O4S	414.905	7 / 2	1.9	Yes
3-[4-(2-Oxo-2H-chromen-3-yl)-thiazol-2-ylamino]-benzoic acid	C19H12N2O4S	364.375	7 / 2	4.0	Yes
CHEMBL3752041	C17H18N2	250.345	1 / 2	3.3	Yes
SMR000635310	C27H28N6O5S	548.618	9 / 1	2.8	No
CHEMBL393083	C8H10N2O2S	198.24	4 / 2	1.0	Yes
CHEMBL212976	C37H43N5O3	605.783	4 / 3	5.0	No
CHEMBL157989	C34H59N2O5+	575.855	5 / 0	9.9	No
CHEMBL290840	C34H59N2O5+	575.855	5 / 0	9.9	No
CHEMBL160994	C34H59N2O5+	575.855	5 / 0	9.9	No
N-(2,5-dimethoxyphenyl)-2-(5-methyl-1-benzofuran-3-yl)acetamide	C19H19NO4	325.364	4 / 1	3.4	Yes
CHEMBL3112980	C23H18Cl2N4O4S	517.381	8 / 0	5.7	No
MLS002244780	C22H23N5O7	469.454	7 / 2	N/A	N/A
AC1LGJ3M	C18H14N6S	346.412	7 / 2	2.5	Yes
US8802673, 145	C16H16F4N4O2	372.324	10 / 2	2.3	Yes
US8802673, 145	C16H16F4N4O2	372.324	10 / 2	2.3	Yes
CHEMBL3126705	C23H20Cl2N2O4S	491.383	4 / 2	4.8	Yes
3-(benzoylamino)-2-thiophenecarboxylic acid	C12H9NO3S	247.268	4 / 2	2.8	Yes
CHEMBL3093226	C21H27N5O3	397.479	5 / 0	2.7	Yes
MLS000936876	C31H40N6O3	544.7	7 / 1	3.3	No
CHEMBL3220637	C11H18N6	234.307	3 / 3	0.8	Yes
CHEMBL196961	C29H33N5O2S	515.676	7 / 0	4.0	No
CHEMBL417135	C25H16N2O5	424.412	7 / 1	3.8	Yes
MLS001094918	C17H19N3O3S3	409.537	7 / 1	3.2	Yes
CID 11668762	C21H14Cl2N2OS	413.316	2 / 0	6.0	No
MLS000544661	C18H12Br2N4	444.13	3 / 0	4.6	Yes
ASN 05108125	C21H21FN2O4	384.407	5 / 2	2.1	Yes
CHEMBL316039	C21H26N4O	350.466	3 / 2	2.4	Yes
AC1P0YZX	C22H28N2O4S	416.536	5 / 1	3.3	Yes
UR-AK68	C16H21N5O	299.378	3 / 3	2.1	Yes
CHEMBL341884	C39H64N12O8	829.017	12 / 8	1.1	No
CHEMBL92713	C21H26ClN3O2	387.908	4 / 1	3.8	Yes
CHEMBL3964891	C28H29F8N3O2	591.546	11 / 1	5.9	No
SMR000064312	C24H20N4O4S	460.508	7 / 0	4.5	Yes
CHEMBL1643598	C20H27N3O4S2	437.573	7 / 1	3.4	Yes
CHEMBL317269	C23H31NO4	385.504	5 / 1	2.5	Yes
MLS000563058	C19H18O11	422.342	11 / 8	-0.4	No
CHEMBL358348	C22H23NO3	349.43	4 / 1	1.2	Yes
CHEMBL367444	C29H33N5O7S3	659.791	13 / 2	4.9	No
MLS001166970	C23H29N3O7S	491.559	8 / 2	2.1	Yes
CHEMBL3426944	C20H15BF4N2O4S	466.214	10 / 3	N/A	N/A
CHEMBL130607	C34H31F2N5O4	611.65	10 / 0	5.1	No
AC1O65BW	C15H18N4O	270.336	3 / 2	2.3	Yes
CHEMBL3114468	C30H31N5O3S	541.67	5 / 1	2.7	No
CHEMBL388243	C26H17BrF5NO3	566.322	8 / 1	7.2	No
CID 15005336	C32H30ClN5O3	568.074	6 / 2	5.6	No
SMR000034616	C23H22N2O7S	470.496	9 / 1	3.3	Yes
CHEMBL1867859	C18H20N4O3	340.383	4 / 1	1.4	Yes
MLS001215892	C19H16N2O4	336.347	6 / 0	3.8	Yes
MLS000624501	C19H18Br2N2OS	482.234	3 / 0	N/A	N/A
CHEMBL9139	C27H34N2O6	482.577	7 / 1	1.7	Yes
MLS001001553	C22H27F2NO	359.461	4 / 1	4.7	Yes
SCHEMBL18211801	C27H26FN3O3	459.521	5 / 2	3.8	Yes
4-methyl-N-(2-nitrophenyl)benzenesulfonamide	C13H12N2O4S	292.309	5 / 1	3.2	Yes
AC1NHW49	C25H27ClN2O4S	487.011	6 / 1	4.2	Yes
CHEMBL135295	C21H22N2OS	350.48	4 / 0	4.1	Yes
SCHEMBL6820733	C21H23F3N4S	420.498	6 / 2	4.3	Yes
AC1MDKMD	C20H21ClN2O6	420.846	8 / 2	N/A	N/A
MLS001066639	C12H5F2N3O4S	325.246	8 / 1	3.3	Yes
CHEMBL220801	C26H34FN3O3	455.574	5 / 3	3.5	Yes
2-chloro-3-[(2-piperidinoethyl)amino]naphthoquinone	C17H19ClN2O2	318.801	4 / 1	3.4	Yes
104768-37-8	C13H14N2O	214.268	3 / 2	2.7	Yes
CHEMBL1516117	C22H21FN2O3	380.419	4 / 1	4.3	Yes
CHEMBL3979588	C20H13FN2O3S	380.393	6 / 0	3.5	Yes
9-Hydroxyimino-9H-fluorene-2,7-disulfonic acid bis-diethylamide	C21H27N3O5S2	465.583	8 / 1	3.1	Yes
3-[(2-chlorobenzyl)oxy]benzoic acid	C14H11ClO3	262.689	3 / 1	3.5	Yes
MLS001140883	C34H35N5O4	577.685	5 / 2	4.0	No
AC1NK12E	C22H24N4O3	392.459	4 / 1	2.1	Yes
CHEMBL1916222	C22H31N3O3	385.508	4 / 0	2.7	Yes
CHEMBL308685	C26H36N6O3S	512.673	7 / 3	3.3	No
N-[3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide	C18H15N5O	317.352	4 / 1	2.2	Yes
MLS002702386	C19H18N6S	362.455	5 / 1	2.0	Yes
CHEMBL1472848	C19H12ClF3N6OS	464.851	9 / 1	5.0	Yes
850914-98-6	C20H23N7O2S2	457.571	8 / 0	2.8	Yes
CHEMBL1642882	C18H19ClN4O2S	390.886	5 / 3	3.4	Yes
MLS001217465	C23H24N2O7	440.452	8 / 2	N/A	N/A
CHEMBL476363	C20H23N3O2S	369.483	6 / 0	4.2	Yes
CHEMBL275874	C18H25N3	283.419	3 / 1	3.8	Yes
AC1LGQY2	C13H13N3O2	243.266	4 / 1	2.0	Yes
CHEMBL1683363	C19H20N4O3	352.394	5 / 2	-0.7	Yes
CHEMBL135616	C22H29BrN2O	417.391	3 / 1	4.8	Yes
CHEMBL114732	C28H25Cl2N3O4S	570.485	6 / 1	6.3	No
SMR000650510	C32H28N4O6	564.598	6 / 2	3.8	No
MLS001201674	C25H28N4O4S2	512.643	7 / 2	3.5	No
CHEMBL3971461	C18H13FN2O3S	356.371	6 / 0	2.8	Yes
CHEMBL347544	C15H13ClN2O2S	320.791	4 / 3	3.4	Yes
CHEMBL2057492	C19H21FN4O3S	404.46	7 / 0	0.9	Yes
CHEMBL3264220	C23H28N2O4	396.487	4 / 1	3.5	Yes
CHEMBL485119	C15H12N2O8	348.267	8 / 5	-0.1	Yes
MLS002699500	C33H40N2O4	528.693	4 / 1	6.7	No
CHEMBL288371	C28H28N2O2S	456.604	4 / 1	4.7	Yes
CHEMBL3742207	C22H26ClN5O	411.934	6 / 1	5.1	No
CHEMBL3922201	C28H29F8N3O2	591.546	11 / 1	5.9	No
N1,N2-Di(pyridin-2-yl)oxalamide	C12H10N4O2	242.238	4 / 2	0.9	Yes
CHEMBL437156	C30H42N4O4	522.69	5 / 5	4.5	No
AC1M5D8K	C19H16N2O6	368.345	7 / 1	2.2	Yes
4-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxalin-1-amine	C10H6F3N5	253.188	7 / 1	2.1	Yes
CHEMBL2113345	C17H18N4O4	342.355	5 / 3	1.8	Yes
3-Benzo[1,3]dioxol-5-yl-3-(2-methoxy-phenyl)-1-pyrrolidin-1-yl-propan-1-one	C21H23NO4	353.418	4 / 0	3.3	Yes
AC1N0PM3	C19H18F3N3O3	393.366	7 / 2	4.8	Yes
CHEMBL2113273	C24H41N3O	387.612	2 / 0	5.2	No
MLS000037230	C16H16N2O5S2	380.433	6 / 1	1.2	Yes
SMR000152537	C23H27N5O3S2	485.621	8 / 1	6.2	No
MLS001079186	C22H22N2O3S	394.489	5 / 0	4.8	Yes
MLS000375046	C15H20F3N3O2	331.339	7 / 2	4.9	Yes
AC1MHC88	C17H19NO4	301.342	4 / 1	2.2	Yes
[Pip7]OT	C44H68N12O12S2	1021.22	15 / 12	-2.2	No
SMR000172889	C28H31N3O4	473.573	4 / 2	4.4	Yes
CHEMBL337789	C25H29F6N3O3	533.515	11 / 1	3.5	No
CHEMBL1084165	C29H30ClF6N3O3	618.017	11 / 2	6.2	No
AC1LCK6H	C23H28N2O5	412.486	5 / 1	3.6	Yes
AC1NSJL8	C17H19NO2	269.344	2 / 1	3.0	Yes
CHEMBL2314768	C18H21FN6	340.406	6 / 1	2.3	Yes
AKOS003670054	C19H23N3O5	373.409	7 / 2	N/A	N/A
SCHEMBL4529392	C27H24N2OS	424.562	3 / 0	5.5	No
MLS000563453	C19H24O7	364.394	7 / 3	-0.2	Yes
CHEMBL380504	C22H21F3N2O2S	434.477	8 / 2	5.7	No
MLS000761387	C24H32N4O4S2	504.664	7 / 1	3.1	No
CHEMBL1080571	C26H32N4O2	432.568	4 / 1	3.9	Yes
CHEMBL201177	C21H24N2	304.437	1 / 1	4.6	Yes
CHEMBL506803	C27H26Cl2FN	454.41	2 / 0	7.9	No
CHEMBL2031757	C22H25FN2O	352.453	3 / 0	4.0	Yes
CHEMBL434658	C24H32N2O3	396.531	4 / 3	4.0	Yes
CHEMBL80711	C26H32N4O6	496.564	9 / 3	N/A	N/A
MLS002603684	C30H40N2O6	524.658	6 / 2	3.6	No
BDBM50383001	C129H207N43O33S2	2952.46	41 / 44	-9.9	No
CHEMBL2333480	C27H28F2N4O	462.545	5 / 0	3.9	Yes
ASN 03430860	C16H11N3O3S	325.342	6 / 1	1.8	Yes
1,4-diethyl-N-(3-methoxyphenyl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide	C19H21N3O5S	403.453	6 / 1	2.0	Yes
BCB02_000134	C22H25NO4S	399.505	5 / 0	4.0	Yes
SMR000091931	C21H20N4O2	360.417	5 / 1	3.4	Yes
SCHEMBL16023414	C17H18F2N6O	360.369	8 / 0	2.2	Yes
AC1LEVMS	C17H13NO2	263.296	3 / 0	3.7	Yes
Azepan-1-yl-(8-ethyl-4-hydroxy-quinolin-3-yl)-methanone	C18H22N2O2	298.386	3 / 1	3.2	Yes
CHEMBL48897	C32H37ClN4O3S	593.183	7 / 2	8.2	No
MLS001116095	C20H20ClN3O2	369.849	3 / 1	3.5	Yes
MLS000420360	C25H25ClN4O5	496.948	6 / 3	4.2	Yes
MLS002165083	C15H22BrN3O3S2	436.383	6 / 0	2.3	Yes
CHEMBL464921	C21H27N3O3S2	433.585	7 / 0	3.3	Yes
N-(2,4-difluorophenyl)-2-[(6-pyridin-2-ylpyridazin-3-yl)thio]acetamide	C17H12F2N4OS	358.367	7 / 1	2.4	Yes
CHEMBL95302	C19H23N5O4	385.424	8 / 4	2.3	Yes
CHEMBL56534	C17H11BrN2O3S	403.25	5 / 1	5.6	No
CHEMBL3909223	C26H25FN6O2	472.524	7 / 0	3.9	Yes
1,2,3,4-tetrahydropyrazino[1,2-a]indole	C11H12N2	172.231	1 / 1	1.1	Yes
CHEMBL66387	C33H36N2O2	492.663	3 / 0	6.6	No
CHEMBL134843	C17H25NO6	339.388	7 / 4	N/A	N/A
BDBM65105	C24H32NO5P	445.496	6 / 3	0.6	Yes
BDBM65106	C24H32NO5P	445.496	6 / 3	0.6	Yes
CHEMBL1084612	C22H36N4O12P2	610.494	13 / 6	N/A	No
MLS000780118	C9H8N4OS2	252.31	5 / 1	1.5	Yes
CHEMBL1512678	C23H19F2N3O2	407.421	4 / 2	3.7	Yes
MLS000548575	C13H10BrNO4	324.13	4 / 1	2.6	Yes
CHEMBL33377	C27H35N11O4	577.65	8 / 8	0.1	No
SMR000005863	C20H19N7OS2	437.54	8 / 1	3.1	Yes
CHEMBL377828	C26H29N3O3	431.536	6 / 2	3.0	Yes
CHEMBL172551	C33H44N4O2	528.741	5 / 1	3.6	No
CHEMBL1173061	C22H19N5O2S2	449.547	7 / 1	4.7	Yes
CHEMBL206631	C21H20ClNO2	353.846	2 / 1	4.7	Yes
SCHEMBL17557608	C34H30Cl2N4O5S	677.597	9 / 2	7.5	No
CHEMBL2348219	C25H35N3O6	473.57	7 / 5	2.3	Yes
AC1LV8MW	C18H20BrN3O4	422.279	5 / 2	3.3	Yes
Paroxetine maleate	C23H24FNO7	445.443	9 / 3	N/A	N/A
2,3-Diphenyl-2-azaspiro[3.5]nonan-1-one	C20H21NO	291.394	1 / 0	4.5	Yes
MLS001149840	C22H21NO2S	363.475	3 / 0	4.9	Yes
CHEMBL3235265	C25H26N4O2	414.509	4 / 1	3.9	Yes
CHEMBL3759448	C21H21N3O3S	395.477	5 / 1	3.8	Yes
CHEMBL166827	C32H40Cl4N4O6S	750.554	8 / 1	3.7	No
SMR000300489	C25H23F2N5O5S	543.546	10 / 1	2.2	No
SMR000104990	C17H17NO	251.329	2 / 1	3.1	Yes
CHEMBL263632	C19H30O2	290.447	2 / 2	3.8	Yes
CHEMBL106345	C21H24Cl2N2O	391.336	2 / 0	4.6	Yes
CHEMBL38576	C21H24Cl2N2O	391.336	2 / 0	4.6	Yes
CHEMBL320882	C21H24Cl2N2O	391.336	2 / 0	4.6	Yes
CHEMBL455418	C34H27Cl2F2N5O2	646.52	6 / 2	N/A	No
CHEMBL74476	C35H43N5O6S	661.818	7 / 2	5.8	No
SMR000107691	C22H17FN4O3	404.401	5 / 2	3.6	Yes
CHEMBL310343	C25H27ClN2O	406.954	3 / 1	6.3	No
N,N'-diallyl-1,4-cyclohexanedicarboxamide	C14H22N2O2	250.342	2 / 2	1.3	Yes
MLS004801940	C17H24BrN3O3	398.301	6 / 1	2.4	Yes
CHEMBL1765270	C24H28N2O2	376.5	3 / 1	3.4	Yes
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-amine	C23H21N3O2	371.44	4 / 1	5.8	No
MLS003270063	C21H17F6N5O	469.391	10 / 1	4.2	Yes
Dimethyl-[6-(2-piperidin-1-yl-ethoxy)-benzothiazol-2-yl]-amine	C16H23N3OS	305.44	5 / 0	3.7	Yes
MLS000950735	C19H26N2O3S	362.488	4 / 0	2.6	Yes
CHEMBL2312348	C22H25NO3	351.446	4 / 0	3.1	Yes
AC1NJ8X2	C15H12ClN3O7S	413.785	8 / 1	1.6	Yes
MLS-0271926.0001	C19H22N4O4S2	434.529	7 / 2	1.4	Yes
CHEMBL405672	C53H71N11O10S2	1086.34	14 / 13	2.5	No
CHEMBL117821	C31H24N2O4	488.543	5 / 2	4.8	Yes
AC1LRTVN	C22H19FN2O3S	410.463	5 / 1	4.6	Yes
2-methoxyethyl 5-((cyclopropanecarbonyl)oxy)-1,2-dimethyl-1H-indole-3-carboxylate	C18H21NO5	331.368	5 / 0	2.3	Yes
MLS000735483	C22H28ClNO	357.922	2 / 1	5.1	No
AC1NHI54	C25H31N3O4	437.54	4 / 2	3.8	Yes
MLS000059148	C15H13NO2S	271.334	3 / 0	4.0	Yes
AC1MCZAK	C8H16NO4PS2	285.313	6 / 2	1.3	Yes
CHEMBL515648	C22H18ClFN4O	408.861	6 / 0	5.3	No
CHEMBL478202	C22H18ClFN4O	408.861	6 / 0	5.3	No
CHEMBL143172	C17H33NO2S	315.516	4 / 2	4.2	Yes
CHEMBL231049	C24H31N3O2	393.531	3 / 1	2.7	Yes
CHEMBL545490	C13H17ClN2O	252.742	3 / 1	N/A	N/A
N-[3-(1H-benzimidazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide	C24H25N3O4S	451.541	6 / 1	3.5	Yes
Butyrolactone II	C19H16O7	356.33	7 / 3	2.4	Yes
FK 1052	C18H19N3O	293.37	2 / 1	3.2	Yes
CHEMBL238915	C21H24ClN3O3S	433.951	5 / 0	3.6	Yes
CHEMBL259263	C30H38N4O3S	534.719	6 / 0	5.8	No
MLS001017993	C24H25FN4O2	420.488	5 / 0	2.8	Yes
MLS003678763	C25H22FN3O4	447.466	6 / 1	3.7	Yes
N-cyclohexyl-N-methyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide	C18H22N2O2	298.386	2 / 1	3.6	Yes
MLS000557830	C24H23N3O	369.468	4 / 0	4.1	Yes
CHEMBL2380424	C25H25NO2	371.48	2 / 0	5.7	No
CHEMBL382435	C32H38ClFN2O5S2	649.233	7 / 0	5.2	No
AC1M3KZK	C17H18BrN3O4S	440.312	5 / 3	4.4	Yes
CID 135462249	C15H12ClN3O2S	333.79	5 / 3	4.3	Yes
MLS000034506	C29H31N5O2	481.6	5 / 1	3.1	Yes
(1S,2R)-2-phenylcyclopropanamine	C9H11N	133.194	1 / 1	1.5	Yes
tranylcypromine	C9H11N	133.194	1 / 1	1.5	Yes
2-Phenylcyclopropanamine	C9H11N	133.194	1 / 1	1.5	Yes
SMR000010089	C20H20N2O3	336.391	4 / 1	3.6	Yes
CHEMBL376040	C58H78N12O18	1231.33	19 / 16	-4.0	No
SCHEMBL3561492	C13H16N2O	216.284	2 / 1	1.3	Yes
SCHEMBL3555280	C13H16N2O	216.284	2 / 1	1.3	Yes
SCHEMBL2583224	C27H32N4O3	460.578	6 / 1	4.5	Yes
CHEMBL325664	C19H23N5O	337.427	5 / 1	3.5	Yes
CHEMBL119841	C20H16N4	312.376	4 / 1	4.3	Yes
AC1LGD0T	C12H14N4O4S2	342.388	8 / 2	-0.2	Yes
2-(3-Cyclohexanecarbonyl-indol-1-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide	C22H28N2O3	368.477	3 / 1	3.6	Yes
2-(2,4-Dichloro-phenoxy)-N-pyridin-3-yl-propionamide	C14H12Cl2N2O2	311.162	3 / 1	3.7	Yes
CHEMBL360492	C11H13ClFN	213.68	2 / 1	2.8	Yes
CHEMBL1927430	C19H28N8O5	448.484	11 / 3	1.0	No
MLS001140001	C18H19N3O7	389.364	7 / 2	1.3	Yes
CHEMBL574502	C23H22ClN7O3	479.925	7 / 1	4.3	Yes
SCHEMBL16222656	C20H23ClN6O2S	446.954	7 / 0	2.4	Yes
AC1LOLKH	C18H19ClN2O3S	378.871	4 / 1	3.5	Yes
MLS001105216	C16H18FNO3	291.322	4 / 0	3.1	Yes
CHEMBL1395392	C22H24FN3O5S2	493.568	9 / 0	3.0	Yes
CHEMBL609994	C20H22IN3O2S	495.379	4 / 2	4.1	Yes
BDBM50159192	C20H22IN3O2S	495.379	4 / 2	4.1	Yes
AC1O7FZW	C19H26O2	286.415	2 / 0	2.7	Yes
androstenedione	C19H26O2	286.415	2 / 0	2.7	Yes
MLS001163969	C19H26O2	286.415	2 / 0	2.7	Yes
SMR000186960	C19H18ClNO2	327.808	3 / 1	3.7	Yes
AC1LD7VN	C14H12N4O2S	300.336	6 / 0	2.2	Yes
453529-59-4	C17H15N3O5	341.323	7 / 0	3.2	Yes
CHEMBL219461	C78H103ClN18O16	1584.24	18 / 17	2.4	No
MLS000518785	C22H23N3O3	377.444	5 / 0	4.3	Yes
SCHEMBL6928865	C17H11F2N3O2	327.291	6 / 1	2.7	Yes
28045-90-1	C11H9ClO3	224.64	3 / 0	2.6	Yes
CHEMBL469790	C22H19ClN4O3S	454.929	7 / 1	5.0	Yes
CHEMBL347132	C25H32N2O2	392.543	4 / 1	3.8	Yes
LASSBio-683	C20H25ClN2O3	376.881	5 / 1	N/A	N/A
CHEMBL277167	C23H28N2O7S	476.544	9 / 1	3.9	Yes
ZINC15961440	C14H11F6N5O	379.266	10 / 2	2.8	Yes
CHEMBL3235731	C22H34N4O3	402.539	5 / 1	1.8	Yes
CHEMBL518264	C18H23NO4	317.385	5 / 1	2.1	Yes
CHEMBL598095	C25H23Cl3N6O2	545.849	5 / 2	5.4	No
CHEMBL1355065	C19H20N2O2	308.381	2 / 1	2.9	Yes
CHEMBL429099	C31H34N6O	506.654	3 / 2	5.3	No
CHEMBL269396	C21H22ClN	323.864	1 / 0	6.1	No
2-(3-Cyano-6-methoxy-quinolin-2-ylsulfanyl)-N-cyclopropyl-acetamide	C16H15N3O2S	313.375	5 / 1	2.6	Yes
MLS002156781	C18H24FN3O3	349.406	4 / 2	2.2	Yes
CHEMBL23620	C23H23N3O3	389.455	4 / 1	1.7	Yes
CHEMBL3774425	C23H26F3N7S	489.565	10 / 0	3.2	Yes
CHEMBL1535105	C23H27N3O3S	425.547	6 / 1	4.3	Yes
CHEMBL3921396	C25H34N2O5S	474.616	6 / 4	2.6	Yes
CHEMBL420718	C27H31N5O2	457.578	5 / 0	3.9	Yes
CHEMBL216192	C28H32N4O3	472.589	4 / 3	4.5	Yes
CHEMBL1325349	C18H19ClN2O6S	426.868	7 / 1	2.1	Yes
SCHEMBL16755980	C21H24ClN5	381.908	4 / 1	4.8	Yes
MLS000073232	C18H25N3O3S	363.476	6 / 0	3.6	Yes
CHEMBL3315221	C25H25N3O3	415.493	4 / 2	4.7	Yes
CHEMBL3597637	C25H29ClN4O2	452.983	5 / 1	4.4	Yes
SMR000140348	C17H18Cl2N2	321.245	2 / 0	4.6	Yes
NCGC00012967	C23H22FN5O	403.461	6 / 0	3.4	Yes
CHEMBL3221571	C18H26N4S	330.494	3 / 2	3.4	Yes
ASN 07441523	C13H15NO4S	281.326	5 / 0	2.7	Yes
adenosine-2'-5'-diphosphate	C10H15N5O10P2	427.203	14 / 6	-4.6	No
AC1L1CRI	C10H15N5O10P2	427.203	14 / 6	-4.6	No
CHEMBL468551	C28H24F5N3O3	545.51	9 / 1	4.5	No
MLS000522059	C19H18N4OS	350.44	3 / 2	5.1	No
CHEMBL490250	C17H22ClN5O4	395.844	8 / 4	2.3	Yes
ethionamide	C8H10N2S	166.242	2 / 1	1.1	Yes
MLS001172392	C16H17Cl2N3O	338.232	3 / 1	3.3	Yes
CHEMBL157552	C25H23ClN6O4	506.947	8 / 2	5.4	No
SMR000066781	C24H33N3O6	459.543	7 / 2	3.3	Yes
CHEMBL1202000	C64H77N13O6	1124.41	13 / 4	7.7	No
CHEMBL72891	C31H46BrN5O5S	680.703	6 / 5	6.0	No
CHEMBL137185	C21H21ClN2OS	384.922	4 / 0	5.0	Yes
4-ethoxy-N-(2-methylcyclohexyl)benzenesulfonamide	C15H23NO3S	297.413	4 / 1	3.5	Yes
CHEMBL3342860	C27H32F3N3O4	519.565	9 / 0	3.9	No
CHEMBL198313	C28H28Cl2N2O	479.445	3 / 1	6.3	No
CHEMBL2158025	C29H29N3OS	467.631	4 / 1	6.2	No
CHEMBL123048	C25H34N4O2S	454.633	6 / 0	4.6	Yes
CHEMBL242626	C36H40N6O4S	652.814	7 / 3	4.6	No
SMR000077435	C22H29N5O3S	443.566	6 / 2	2.9	Yes
CHEMBL3220892	C17H23N5O	313.405	3 / 2	1.7	Yes
CHEMBL3793395	C25H24FN3O2	417.484	4 / 0	4.4	Yes
NCGC00010614	C24H18N4O3S	442.493	7 / 0	4.2	Yes
CHEMBL1325362	C18H13ClN4O	336.779	4 / 2	4.5	Yes
CHEMBL3185419	C14H15FN4O	274.299	3 / 1	1.9	Yes
SCHEMBL1614189	C24H33N3O5S	475.604	8 / 0	4.1	Yes
CHEMBL3410212	C17H11N3O	273.295	3 / 0	2.2	Yes
CHEMBL78532	C24H24N8S	456.572	6 / 2	4.2	Yes
SCHEMBL17557600	C35H32Cl2N4O2	611.567	6 / 2	6.3	No
2-[3-(4-Methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexanone	C22H24O3	336.431	3 / 0	4.0	Yes
MLS000324919	C25H26N4O2	414.509	4 / 1	4.4	Yes
AC1NW0NQ	C14H13NO4S	291.321	5 / 0	2.5	Yes
CHEMBL2031828	C39H42FN7O2	659.81	6 / 4	4.7	No
CHEMBL2031696	C39H42FN7O2	659.81	6 / 4	4.7	No
CHEMBL552484	C32H46ClN5O2	568.203	5 / 3	6.3	No
CHEMBL451962	C34H39N5O4	581.717	5 / 4	4.1	No
MLS000556050	C21H18N4O3S	406.46	5 / 2	4.5	Yes
CHEMBL160354	C30H38N2O6	522.642	7 / 2	N/A	No
CID 10665976	C20H28N4O2	356.47	4 / 0	2.2	Yes
methyl 3-(2-methylfuran-3-amido)thiophene-2-carboxylate	C12H11NO4S	265.283	5 / 1	2.6	Yes
CHEMBL127337	C13H14Br2N2O2	390.075	2 / 2	3.3	Yes
CHEMBL2047444	C15H19N3O	257.337	2 / 2	2.0	Yes
AC1MCG5W	C10H6Cl2F3N3S	328.134	6 / 1	4.5	Yes
CHEMBL606706	C20H23N3O2S	369.483	4 / 2	3.4	Yes
CHEMBL606546	C20H23N3O2S	369.483	4 / 2	3.4	Yes
BDBM50159207	C20H23N3O2S	369.483	4 / 2	3.4	Yes
MLS001204181	C20H32ClN3O3S	430.004	5 / 2	N/A	N/A
CHEMBL319730	C37H37Cl2N5O5S	734.693	6 / 2	7.7	No
CHEMBL3735405	C42H46Cl2N8O4	797.782	6 / 6	5.2	No
AC1OFGIQ	C18H18N2O4S	358.412	5 / 1	1.9	Yes
SCHEMBL5643095	C22H32ClN3O2	405.967	3 / 1	N/A	N/A
CHEMBL449341	C17H14Cl2N2O3S	397.27	4 / 1	4.2	Yes
SCHEMBL16464778	C24H24N6O4	460.494	8 / 0	3.6	Yes
procaterol hydrochloride	C16H23ClN2O3	326.821	4 / 5	N/A	N/A
BAS 07529138	C10H8F3N5	255.204	8 / 2	2.4	Yes
tetrahydropalmatine	C21H25NO4	355.434	5 / 0	3.2	Yes
D-Tetrahydropalmatine	C21H25NO4	355.434	5 / 0	3.2	Yes
Sodium valproate	C8H15NaO2	166.196	2 / 0	N/A	N/A
CHEMBL1173017	C29H39N5	457.666	5 / 0	5.2	No
MLS002638234	C21H20O3	320.388	3 / 0	4.0	Yes
CHEMBL553082	C19H20N2O3	324.38	5 / 0	2.5	Yes
Frangulin B	C20H18O9	402.355	9 / 5	1.3	Yes
CHEMBL542786	C20H27NO2	313.441	3 / 1	4.5	Yes
CHEMBL3299115	C18H19NO5	329.352	5 / 2	2.8	Yes
CHEMBL1784230	C21H25ClN4O3	416.906	5 / 1	3.1	Yes
3-[(3-bromo-2-methylphenyl)sulfonyl]-4,6-dimethyl-2(1H)-pyridinone	C14H14BrNO3S	356.234	3 / 1	2.6	Yes
AC1NNSZJ	C21H25NO3S	371.495	4 / 2	6.1	No
CHEMBL566890	C22H26ClN7O2	455.947	5 / 0	3.0	Yes
F1071-0225	C17H18N2O3	298.342	4 / 0	2.9	Yes
83184-32-1	C11H9N5	211.228	3 / 2	1.2	Yes
CHEMBL105095	C23H33N3O5S	463.593	7 / 5	1.6	Yes
CHEMBL246851	C27H26FNO4	447.506	6 / 0	5.4	No
CHEMBL110999	C23H30N2O4S	430.563	6 / 2	3.6	Yes
[Sar4]PACAP38	C204H333N63O53S	4548.36	67 / 67	-17.9	No
MLS000734999	C20H24N2OS	340.485	4 / 0	3.5	Yes
CHEMBL332178	C19H21NO	279.383	2 / 0	3.3	Yes
N'-(1-methyl-3-oxo-1,3-dihydro-2H-indol-2-ylidene)benzohydrazide	C16H13N3O2	279.299	3 / 1	3.6	Yes
AC1LO4I6	C19H23ClN4O	358.87	3 / 2	3.2	Yes
CHEMBL125751	C18H16N2O2	292.338	3 / 1	3.4	Yes
2-({3-[2-(acetylamino)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}thio)-N-{2-[4-(aminosulfonyl)phenyl]ethyl}acetamide	C22H25N5O5S2	503.592	8 / 3	1.0	No
SMR000000940	C18H18ClN5OS	387.886	4 / 2	2.9	Yes
ethyl 3-[2-(2,4-dichlorobenzoyl)hydrazino]-3-iminopropanoate	C12H13Cl2N3O3	318.154	4 / 2	2.2	Yes
Zalospirone	C24H29N5O2	419.529	6 / 0	1.4	Yes
CHEMBL1204094	C24H29N5O2	419.529	6 / 0	1.4	Yes
SCHEMBL2193122	C14H19N3O	245.326	2 / 1	2.1	Yes
CHEMBL126337	C26H27ClN2O4S	499.022	6 / 1	5.4	No
BDBM79952	C20H20N2O6	384.388	6 / 2	3.4	Yes
SMR000064971	C17H15F2NO5	351.306	7 / 1	3.4	Yes
SCHEMBL16655666	C24H24N6O	412.497	5 / 1	4.0	Yes
SCHEMBL4541596	C22H24N4O3S	424.519	7 / 0	3.2	Yes
CHEMBL3704558	C25H25N3O7	479.489	9 / 3	2.8	Yes
MLS000558298	C24H28Cl2N4O2S	507.474	5 / 2	N/A	No
CHEMBL186443	C19H20N8O4	424.421	10 / 4	-0.4	Yes
6-(2,3-dimethylphenoxy)-N-(2-oxotetrahydro-3-thiophenyl)nicotinamide	C18H18N2O3S	342.413	5 / 1	3.3	Yes
CHEMBL60185	C19H20N2O	292.382	2 / 2	3.5	Yes
AC1NCM4X	C24H31NO4	397.515	5 / 1	3.3	Yes
AC1MXNL5	C12H17O5P	272.237	5 / 2	0.0	Yes
CHEMBL127463	C25H24FN3O	401.485	4 / 1	4.7	Yes
CHEMBL3715203	C22H18F3N3O5S	493.457	9 / 2	4.2	Yes
MLS002707262	C11H14N4O5	282.256	8 / 5	-1.2	Yes
AC1MDECV	C21H20FN3O4S	429.466	6 / 0	4.4	Yes
CHEMBL235798	C26H29N5O	427.552	2 / 3	3.3	Yes
AC1NRAG3	C14H18N2S	246.372	1 / 2	2.8	Yes
CHEMBL2431236	C28H30N4O3	470.573	7 / 0	5.5	No
AC1MBC2R	C17H15N3O3S2	373.445	8 / 3	4.7	Yes
CHEMBL257256	C16H18ClN3O2S	351.849	5 / 1	3.9	Yes
CHEMBL3317726	C21H13F2NOS	365.398	5 / 0	5.6	No
SCHEMBL6530223	C21H23BrN2O3S	463.39	4 / 0	4.5	Yes
CHEMBL169683	C29H36N2O6	508.615	7 / 2	6.5	No
N,N'-bis(2-nitrophenyl)propanediamide	C15H12N4O6	344.283	6 / 2	2.9	Yes
CHEMBL282601	C30H42N2O4	494.676	5 / 2	6.4	No
CHEMBL3742398	C23H20F2N2O6S	490.478	8 / 0	3.7	Yes
CHEMBL62754	C30H42N4O5	538.689	5 / 1	5.3	No
CHEMBL481755	C27H29F3N2O	454.537	6 / 1	7.3	No
CHEMBL2178577	C32H44F2N2O5S2	638.83	8 / 0	4.7	No
CHEMBL1933352	C24H27N3O4	421.497	5 / 2	3.8	Yes
Pulicatins F	C10H8N2O2S	220.246	4 / 2	1.5	Yes
CHEMBL310106	C34H43ClN4O5S	655.251	7 / 1	5.6	No
cid_655014	C16H12N4OS2	340.419	6 / 2	3.3	Yes
MLS002159455	C21H17ClF3N3O3	451.83	7 / 1	4.1	Yes
2'-Hydroxychalcone	C15H12O2	224.259	2 / 1	3.9	Yes
MLS000560744	C17H20N2O4S	348.417	6 / 2	3.2	Yes
CHEMBL124724	C18H20N6	320.4	4 / 1	4.3	Yes
CHEMBL599835	C30H33F2NO4	509.594	6 / 2	6.6	No
AC1OXGXE	C20H23N3O4S	401.481	5 / 2	2.2	Yes
SMR000058033	C22H24N2O3	364.445	3 / 1	3.6	Yes
CHEMBL2260849	C22H31NO	325.496	2 / 1	4.4	Yes
NSC37904	C12H13N3O2S	263.315	5 / 3	0.9	Yes
CHEMBL1079007	C22H27N3O2S	397.537	6 / 2	6.0	No
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide	C21H22N2O4	366.417	4 / 1	2.3	Yes
CHEMBL3969980	C19H17F2N3	325.363	5 / 2	4.1	Yes
CHEMBL1257214	C23H28FN5S2	457.63	7 / 0	4.6	Yes
3,5-dimethoxy-N-[7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]benzamide	C24H23N3O5	433.464	7 / 1	2.8	Yes
SR-01000667237	C19H18ClF3N2O2	398.81	6 / 0	4.5	Yes
1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea	C17H20N2S	284.421	1 / 2	4.2	Yes
CHEMBL1255606	C19H27N3O6	393.44	8 / 1	3.2	Yes
MLS000569384	C18H20N2O2S2	360.49	5 / 1	4.8	Yes
CHEMBL3904529	C21H14FN3O2	359.36	5 / 0	2.7	Yes
CEP-11981	C28H27N7O	477.572	5 / 2	3.9	Yes
UNII-63K7WDR6RX	C20H19N7O2	388.419	7 / 1	2.7	Yes
316173-57-6	C20H19N7O2	389.419	7 / 1	2.7	Yes
CHEMBL180119	C24H31NO	349.518	2 / 0	5.5	No
MLS000937048	C14H15BrN2O4S2	419.308	6 / 1	3.0	Yes
CHEMBL228740	C22H23NOS	349.492	3 / 1	4.3	Yes
MLS000556000	C15H17N3O5S2	383.437	7 / 1	3.2	Yes
CHEMBL1433681	C20H18ClN3OS	383.894	4 / 1	4.6	Yes
MLS000041001	C17H19N3O	281.359	4 / 0	4.2	Yes
AC1MAW8X	C19H17NO5	339.347	5 / 1	3.3	Yes
MLS000662857	C24H24ClN3O3	437.924	4 / 2	4.1	Yes
AC1MGOAT	C18H23BrClNO2	400.741	3 / 3	N/A	N/A
MLS000043317	C19H14N4O3	346.346	4 / 2	2.4	Yes
PSB-6426	C22H29N4O10P	540.466	10 / 5	-1.6	No
AC1MEKKV	C14H18N2OS	262.371	2 / 1	2.9	Yes
CHEMBL123144	C16H15BrN6	371.242	4 / 1	4.1	Yes
AC1MLZPM	C25H25NO3	387.479	3 / 1	4.7	Yes
CHEMBL1830907	C15H12N6S	308.363	6 / 2	2.8	Yes
methyl 5-cyano-6-(2,6-dimethylmorpholino)-2-methylnicotinate	C15H19N3O3	289.335	6 / 0	1.8	Yes
CHEMBL3115784	C20H26BrNO3	408.336	3 / 1	5.6	No
SCHEMBL16463160	C23H18F4N6O3	502.43	11 / 0	4.9	No
1-[(2,2-dichlorocyclopropyl)methyl]-5,6-dimethylbenzimidazole	C13H14Cl2N2	269.169	1 / 0	3.7	Yes
MLS000590577	C29H20ClNO2	449.934	2 / 0	6.1	No
MLS001138648	C19H23N3O3S	373.471	5 / 1	2.8	Yes
MLS000078794	C11H13N5O	231.259	5 / 0	0.6	Yes
SMR000063314	C23H24N2O6S	456.513	7 / 0	2.8	Yes
CHEMBL1995837	C27H26BrN3O3	520.427	5 / 0	6.2	No
3-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-4,5-dihydroisoxazole-5-carboxamide	C17H17N3O4	327.34	6 / 1	1.6	Yes
MLS002162178	C18H19N5O6S2	465.499	10 / 2	1.3	Yes
CHEMBL239917	C22H26ClN3O	383.92	3 / 0	3.9	Yes
1-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-benzimidazol-5-yl}-3-phenylurea	C22H26N6O2	406.49	4 / 2	1.1	Yes
MLS000687475	C20H13BrN2O2	393.24	3 / 0	4.0	Yes
MLS000680598	C19H24BrNO	362.311	2 / 0	5.2	No
CHEMBL3800120	C26H32N4O6	496.564	9 / 3	3.2	Yes
CHEMBL2371018	C38H40N4O6	648.76	7 / 5	2.3	No
CHEMBL2371027	C38H40N4O6	648.76	7 / 5	2.3	No
CHEMBL3218981	C18H28N2O	288.435	2 / 1	3.0	Yes
MLS002472179	C30H28ClFN2O4	535.012	5 / 1	5.3	No
AC1LDCDS	C14H15N3O2	257.293	5 / 1	2.1	Yes
AC1LIYRB	C14H12N4O2	268.276	6 / 0	2.1	Yes
MLS000331633	C22H15NO5	373.364	6 / 0	3.9	Yes
CHEMBL75491	C12H11N5	225.255	4 / 2	1.6	Yes
NSC623637	C19H16O5	324.332	5 / 0	3.1	Yes
SCHEMBL17334442	C22H24N4O2	376.46	4 / 0	3.3	Yes
GNF-Pf-3723	C19H22ClN5O	371.869	6 / 3	N/A	N/A
4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide	C10H14ClN3O	227.692	2 / 1	1.7	Yes
MLS000766525	C24H25NO4S	423.527	5 / 2	4.7	Yes
40945-79-7	C15H17NO4	275.304	4 / 0	2.4	Yes
MLS001197876	C19H18O4	310.349	4 / 0	3.7	Yes
CHEMBL2171022	C25H28Cl2N2O5	507.408	6 / 1	2.7	No
CHEMBL262530	C28H36O7	484.589	7 / 2	5.4	No
MLS001235503	C23H29N3O6S	475.56	7 / 2	2.4	Yes
Maybridge3_003828	C13H14BrN3O	308.179	2 / 1	2.2	Yes
SMR000008223	C20H25N7O2	395.467	7 / 0	1.3	Yes
CHEMBL2179729	C21H26N2O2	338.451	2 / 2	4.0	Yes
SMR000065253	C21H20N4O3S	408.476	6 / 0	2.9	Yes
AC1M7MY1	C18H14N4O2	318.336	4 / 1	3.5	Yes
SMR000020474	C22H20N4O6	436.424	8 / 1	1.9	Yes
CHEMBL1823844	C24H22ClN5O4S	511.981	7 / 1	3.4	No
CHEMBL443274	C15H20N4O2	288.351	3 / 2	2.6	Yes
CHEMBL1079480	C23H25F3N6S	474.55	9 / 0	3.4	Yes
SMR000061237	C18H17Cl2N3O4	410.251	5 / 2	N/A	N/A
690245-63-7	C25H27N3O4S	465.568	6 / 1	3.4	Yes
CHEMBL1801742	C29H31N7	477.616	5 / 1	6.4	No
CHEMBL545643	C15H23ClFNO	287.803	3 / 2	N/A	N/A
CHEMBL542589	C15H23ClFNO	287.803	3 / 2	N/A	N/A
CHEMBL539497	C15H23ClFNO	287.803	3 / 2	N/A	N/A
MLS000530100	C14H14N2O3S	290.337	5 / 1	2.3	Yes
CHEMBL364398	C23H37N3O3S	435.627	6 / 1	3.3	Yes
AC1NHSUN	C22H32N2O5S	436.567	6 / 1	3.4	Yes
SMR000146399	C23H24N2O4	392.455	5 / 2	3.5	Yes
CHEMBL2030161	C28H30N2O3S	474.619	4 / 2	5.0	Yes
AC1O02LP	C24H26BrN3O4	500.393	5 / 1	3.2	No
MLS003551879	C32H48N2O4	524.746	4 / 1	6.5	No
CHEMBL18512	C26H26FN3O2S	463.571	5 / 1	4.9	Yes
CHEMBL1591823	C17H10BrN3O3S2	448.309	7 / 0	3.9	Yes
2-phenyl-N-(1-phenylethyl)quinazolin-4-amine	C22H19N3	325.415	3 / 1	5.7	No
CHEMBL298893	C16H24N2O2	276.38	3 / 1	2.4	Yes
CHEMBL609676	C16H24N2O2	276.38	3 / 1	2.4	Yes
MLS000390089	C15H13N3	235.29	3 / 1	3.6	Yes
AC1LGXBP	C20H23NO2	309.409	2 / 2	4.4	Yes
CHEMBL441206	C75H109N19O13	1484.82	16 / 15	0.5	No
AC1M2LTZ	C21H19N3O5S	425.459	7 / 1	3.9	Yes
SMR000196791	C14H20N2OS	264.387	2 / 2	3.5	Yes
CHEMBL266715	C30H37F3N4O6	606.643	9 / 3	4.0	No
MLS001111226	C12H11F3N4O2	300.241	6 / 2	2.3	Yes
N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1H-pyrazole-4-carboxamide	C22H19F6N3OS	487.464	9 / 1	5.9	No
SCHEMBL343457	C22H16ClN3O4S	453.897	7 / 1	4.4	Yes
CHEMBL2391832	C20H13N3O3S	375.402	6 / 1	3.8	Yes
CHEMBL332703	C34H41N3O6S	619.777	8 / 1	4.6	No
MLS000041097	C20H17NO2	303.361	3 / 0	2.9	Yes
AC1OXI2P	C20H19ClN4O4	414.846	5 / 1	3.3	Yes
CHEMBL237877	C24H29N3O3	407.514	4 / 0	2.5	Yes
MLS001215291	C19H16N2O4S3	432.527	7 / 1	4.4	Yes
MLS000113046	C16H13N3OS	295.36	4 / 0	3.4	Yes
3-hydroxy-3-[2-(4-isopropylphenyl)-2-oxoethyl]-1-propyl-1,3-dihydro-2H-indol-2-one	C22H25NO3	351.446	3 / 1	4.1	Yes
CHEMBL236014	C27H36Cl2FN5O2	552.516	6 / 3	3.6	No
CHEMBL236015	C27H36Cl2FN5O2	552.516	6 / 3	3.6	No
CHEMBL210899	C40H45N5O6	691.829	7 / 1	6.3	No
CHEMBL1091832	C25H20Cl2N2O4	483.345	5 / 2	6.3	No
MLS002391236	C24H22N8O4	486.492	6 / 6	1.5	No
CHEMBL341681	C28H27F2N3O3	491.539	5 / 3	5.2	No
CHEMBL1394849	C23H28N2O3S	412.548	4 / 0	4.2	Yes
MLS000544342	C29H31N3O5	501.583	6 / 2	5.5	No
SCHEMBL1672410	C22H26N4O3	394.475	6 / 0	2.8	Yes
CHEMBL1436547	C25H25ClN4O	432.952	3 / 2	4.8	Yes
CHEMBL117224	C23H30N2O4S	430.563	6 / 2	3.7	Yes
CHEMBL2179699	C25H38N4O	410.606	3 / 1	5.8	No
MLS000679069	C13H18N2O2S	266.359	4 / 0	2.5	Yes
N-(4-{[2-(3-bromo-4-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylbenzamide	C22H18BrN3O3	452.308	4 / 3	4.4	Yes
CHEMBL3809808	C26H29NO2	387.523	3 / 1	4.8	Yes
MLS000072765	C23H26N4O4S	454.545	6 / 2	3.8	Yes
MLS000560771	C16H16N2O4S	332.374	6 / 2	2.6	Yes
CHEMBL3985942	C23H22FN7O2	447.474	7 / 0	2.5	Yes
CHEMBL109360	C17H24N2O2	288.391	3 / 1	2.7	Yes
AC1MGE58	C19H20ClNOS	345.885	3 / 2	N/A	N/A
SCHEMBL2520315	C19H18ClN3O	339.823	2 / 0	3.6	Yes
MLS002232289	C26H28F3N7O3	543.551	12 / 4	N/A	No
CHEMBL1091579	C28H34N6O2	486.62	5 / 1	4.2	Yes
AC1MFQXF	C20H22N2O3	338.407	4 / 0	4.8	Yes
CHEMBL412174	C52H67BrN12O8	1068.09	9 / 11	3.0	No
MLS002232282	C20H15F3N4O2	400.361	8 / 3	N/A	N/A
MLS003119326	C23H21F3N4O2S	474.502	7 / 2	4.5	Yes
MLS000031974	C19H21Cl2N3O2	394.296	3 / 2	N/A	N/A
851945-42-1	C19H17N5O5S2	459.495	9 / 2	1.7	Yes
MLS000118160	C20H18N4O3	362.389	6 / 1	3.2	Yes
CHEMBL518505	C23H22BrCl2N3O	507.253	2 / 1	7.1	No
MLS003123540	C21H17FN2O	332.378	3 / 2	4.3	Yes
3-(2,6-dichlorophenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine	C13H6Cl2F3N3	332.107	5 / 0	5.0	Yes
CHEMBL215894	C37H41Cl3N4O4	712.109	5 / 3	5.9	No
CHEMBL3920035	C22H18F2N4O2	408.409	6 / 1	4.1	Yes
5-(4-fluorophenyl)-4-(furan-2-ylcarbonyl)-3-hydroxy-1-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,5-dihydro-2H-pyrrol-2-one	C18H12FN3O4S2	417.429	9 / 1	3.7	Yes
CHEMBL361596	C33H34F6N4O2	632.651	11 / 0	7.2	No
CHEMBL3965933	C19H20F3N5O	391.398	8 / 2	3.1	Yes
CHEMBL398099	C40H69N11O10	864.059	12 / 11	0.0	No
CHEMBL599039	C26H35N3O	405.586	2 / 0	6.7	No
CHEMBL1801168	C26H25ClN2O2S	465.008	4 / 3	N/A	N/A
CHEMBL1801169	C26H25ClN2O2S	465.008	4 / 3	N/A	N/A
N-METHYLANILINE	C7H9N	107.156	1 / 1	1.7	Yes
CHEMBL2089180	C18H16N2	260.34	2 / 0	4.4	Yes
CHEMBL423720	C16H18N6	294.362	5 / 1	1.7	Yes
CHEMBL215292	C26H38N4O6	502.612	7 / 5	0.1	No
CHEMBL488233	C12H6F2N2	216.191	4 / 0	2.4	Yes
AC1MG3LR	C18H21NO3	299.37	3 / 0	2.2	Yes
CHEMBL185283	C22H26ClN3O2	399.919	3 / 2	3.2	Yes
NCGC00011100	C16H17N5O2	311.345	6 / 0	1.5	Yes
SCHEMBL17056394	C18H19ClN2	298.814	2 / 0	5.0	Yes
Compound ET-3	C65H89N13O15S	1324.56	18 / 17	2.7	No
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyridin-2-amine	C17H17N3O2S	327.402	6 / 1	4.1	Yes
CHEMBL2110202	C25H29N9O2	487.568	7 / 4	3.2	Yes
CHEMBL3605520	C18H20ClN3O3S	393.886	5 / 2	2.4	Yes
CHEMBL1642849	C20H20N4O2S	380.466	5 / 3	3.4	Yes
MLS001156669	C24H24N4O2S	432.542	5 / 2	3.9	Yes
MLS000058307	C21H28N2O5S	420.524	6 / 1	3.4	Yes
CHEMBL1818796	C26H25ClN2O2	432.948	3 / 1	5.5	No
CHEMBL57287	C30H36ClNO11	622.064	12 / 2	5.4	No
MLS001122448	C21H22FNO4	371.408	6 / 0	3.5	Yes
Acamprosate	C5H11NO4S	181.206	4 / 2	-1.2	Yes
MLS002179722	C22H27NO7S	449.518	8 / 0	2.8	Yes
N-(2-chlorobenzyl)-N'-(3-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea	C21H20ClN3OS	397.921	3 / 1	4.3	Yes
MLS001043230	C16H15F3N4S2	384.439	5 / 4	4.3	Yes
1-isopropyl-5-oxo-N-(2-phenylethyl)prolinamide	C16H22N2O2	274.364	2 / 1	1.9	Yes
SCHEMBL1993496	C31H30ClFN6O3	589.068	8 / 0	4.6	No
SCHEMBL6919014	C20H23FN2O	326.415	3 / 2	4.0	Yes
331751-89-4	C13H11ClN4O2S	322.767	3 / 2	1.4	Yes
CHEMBL225308	C26H33N5O4	479.581	8 / 2	2.5	Yes
ChemDiv2_006404	C18H14N4O3	334.335	5 / 1	1.3	Yes
CHEMBL22937	C32H30F2N4O2	540.615	6 / 0	5.3	No
CHEMBL428716	C22H29N7O6	487.517	11 / 4	1.1	No
CHEMBL339115	C22H31ClN2O4	422.95	4 / 3	4.6	Yes
CHEMBL1209470	C15H11FN2O2	270.263	4 / 1	2.8	Yes
CHEMBL1592113	C19H19N3O	305.381	2 / 1	3.5	Yes
CHEMBL15918	C19H18Cl3N5O	438.737	4 / 1	4.9	Yes
MLS000032565	C22H27N3O4	397.475	6 / 1	3.0	Yes
CHEMBL51798	C31H39NO8S2	617.772	10 / 1	5.1	No
CHEMBL313030	C35H41N5O4	595.744	4 / 4	7.4	No
CHEMBL149691	C24H43NO2	377.613	3 / 3	6.1	No
AC1NLSK4	C24H27N3O4S2	485.617	6 / 0	3.1	Yes
AC1MVU2C	C19H27ClFN3O3S	431.951	6 / 1	2.7	Yes
CHEMBL113757	C28H31N5O5S	549.646	10 / 1	5.3	No
MLS002302717	C23H29F3N2O5	470.489	8 / 1	3.8	Yes
MLS001171581	C20H25NO5	359.422	6 / 3	1.3	Yes
4035-38-5	C19H15ClN2O	322.792	3 / 0	4.8	Yes
MLS000086251	C22H22ClN3O2	395.887	3 / 0	3.6	Yes
CHEMBL3955120	C24H24FNO3	393.458	5 / 2	5.8	No
AC1LP5MH	C19H16N2O2S	336.409	4 / 0	4.1	Yes
CHEMBL3262426	C27H32N2O	400.566	3 / 1	6.0	No
SCHEMBL289923	C29H30F2N2O2	476.568	4 / 1	6.6	No
CHEMBL1775057	C47H59N13O9	950.071	10 / 12	-0.8	No
CHEMBL1775063	C47H59N13O9	950.071	10 / 12	-0.8	No
CHEMBL1775064	C47H59N13O9	950.071	10 / 12	-0.8	No
4-Methoxycinnamic acid	C10H10O3	178.187	3 / 1	1.8	Yes
PD 168368	C31H34N6O4	554.651	5 / 4	5.2	No
SCHEMBL246621	C29H29N5O3S	527.643	8 / 2	4.1	No
AC1MGDO5	C21H27N3O4	385.464	4 / 1	1.2	Yes
SMR000066918	C20H13BrN6O2	449.268	7 / 0	3.9	Yes
CHEMBL330954	C20H25ClN4O	372.897	4 / 1	4.4	Yes
1-cyclohexyl-2-imino-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one	C24H24N4O3S	448.541	5 / 1	3.2	Yes
CHEMBL307065	C25H33N3O4	439.556	5 / 3	-0.8	Yes
CHEMBL3143278	C49H65F2N13O8	1002.14	13 / 10	1.2	No
CHEMBL108289	C24H21ClN2O2	404.894	3 / 0	5.8	No
CHEMBL445384	C11H14N6O2S2	326.393	7 / 3	-0.7	Yes
CHEMBL3764080	C20H24N4O3	368.437	6 / 1	1.3	Yes
SCHEMBL738884	C46H54N6O7	802.973	9 / 6	4.3	No
MLS001000247	C23H27FN2O2	382.479	4 / 0	4.2	Yes
MLS001072368	C23H26N4O	374.488	3 / 2	4.1	Yes
CHEMBL2036021	C17H17N5O	307.357	4 / 1	2.5	Yes
CHEMBL67757	C27H34N4O4	478.593	6 / 3	3.5	Yes
CHEMBL235717	C24H18ClN5O3	459.89	5 / 1	5.7	No
CHEMBL362240	C30H36ClN5O2	534.101	4 / 1	5.4	No
CHEMBL1829483	C19H22N4O2	338.411	5 / 1	2.3	Yes
CHEMBL1173578	C21H16ClN5O2S2	469.962	7 / 0	4.6	Yes
CHEMBL394793	C28H38FN3O2	467.629	4 / 2	5.0	Yes
CHEMBL244369	C28H38FN3O2	467.629	4 / 2	5.0	Yes
CHEMBL122008	C23H24FN3O3	409.461	6 / 1	4.4	Yes
CHEMBL118188	C23H24FN3O3	409.461	6 / 1	4.4	Yes
2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline	C25H28N4O	400.526	3 / 1	4.1	Yes
MLS000775736	C29H31N5O5S	561.657	7 / 2	N/A	No
CHEMBL3800558	C37H41N5O4	619.766	7 / 4	5.7	No
CHEMBL274102	C25H29N3O	387.527	3 / 1	4.7	Yes
CHEMBL3815013	C25H34N4O2	422.573	5 / 3	3.0	Yes
CHEMBL222634	C28H31N4O2+	455.582	2 / 2	3.5	Yes
CHEMBL326191	C30H40N2O5	508.659	6 / 1	2.6	No
SMR000095425	C19H21N3O5S2	435.513	7 / 1	1.5	Yes
AC1NMTSX	C17H17ClN4S	344.861	5 / 0	4.1	Yes
CHEMBL465640	C17H11F3N4	328.298	6 / 1	4.0	Yes
CHEMBL585385	C27H26Cl2N2O7S	593.472	8 / 3	5.2	No
MLS000588039	C7H12N6O3	228.212	8 / 4	0.7	Yes
BDBM85526	C18H22IN7O4	527.323	10 / 6	1.2	No
MLS000756899	C14H13N3O3	271.276	4 / 2	1.3	Yes
CHEMBL158974	C33H57IN2O6	704.731	7 / 0	N/A	No
MLS002182684	C16H21FN2O3	308.353	4 / 1	0.6	Yes
CHEMBL1836792	C24H24F4N2O	432.463	6 / 1	4.8	Yes
5-chloro-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-methoxybenzenesulfonamide	C16H16ClN3O4S	381.831	5 / 1	2.1	Yes
MLS001001560	C11H8ClFN4	250.661	5 / 1	2.8	Yes
ASN 03068560	C19H19N5O2S2	413.514	7 / 1	3.7	Yes
CHEMBL3910626	C28H33N5O2	471.605	7 / 1	4.6	Yes
AC1M7Z8S	C15H14N4O5S	362.36	6 / 4	0.7	Yes
SCHEMBL4089524	C28H36N2O	416.609	3 / 0	5.8	No
MLS002159398	C21H24FN3O5S	449.497	8 / 1	2.2	Yes
SMR001835103	C21H16BrClN2	411.727	1 / 0	7.1	No
SMR000131154	C18H23N3O4S	377.459	5 / 2	1.1	Yes
CHEMBL578580	C16H12FN3OS	313.35	5 / 0	3.0	Yes
ASN 04935550	C22H29N5O	379.508	5 / 0	3.6	Yes
MLS001116875	C18H20N2O3S2	376.489	5 / 2	3.3	Yes
CHEMBL603991	C19H24N6O4	400.439	9 / 5	1.7	Yes
1-(4-Bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline	C17H18BrNO2	348.24	3 / 1	3.7	Yes
CHEMBL3717630	C29H25FN4O5S2	592.66	11 / 0	6.0	No
AC1MDGAW	C21H19F4N3OS	437.457	7 / 1	4.7	Yes
SCHEMBL1278876	C23H28N2O5S	444.546	6 / 2	2.7	Yes
CHEMBL3987046	C21H18F6N2O2	444.377	8 / 1	4.3	Yes
CHEMBL11311	C21H27NO2	325.452	3 / 0	4.6	Yes
2-{[(4-methoxyphenyl)acetyl]amino}-N-(2-phenylethyl)benzamide	C24H24N2O3	388.467	3 / 2	4.4	Yes
CHEMBL3901887	C28H27F2NO4	479.524	6 / 1	4.8	Yes
CHEMBL375288	C24H20Cl2N4O3	483.349	6 / 2	5.4	No
SCHEMBL16211797	C18H21ClN6S	388.918	6 / 0	3.9	Yes
CHEMBL2347042	C21H21Cl3N2	407.763	1 / 0	8.3	No
MLS001071849	C25H28FN3O4S	485.574	7 / 2	3.7	Yes
SMR000194526	C29H25N5O2	475.552	4 / 1	5.1	No
SCHEMBL15507271	C23H28FN3O4	429.492	6 / 0	3.5	Yes
CHEMBL3963533	C23H28FN3O4	429.492	6 / 0	3.5	Yes
CHEMBL3894640	C23H28FN3O4	429.492	6 / 0	3.5	Yes
SCHEMBL15507270	C23H28FN3O4	429.492	6 / 0	3.5	Yes
SMR000037766	C20H20N4O2S	380.466	5 / 0	3.1	Yes
CHEMBL282255	C26H26ClN3OS	464.024	4 / 0	5.4	No
CHEMBL21150	C26H26ClN3OS	464.024	4 / 0	5.4	No
MLS002182565	C20H17NO3S	351.42	4 / 0	4.3	Yes
MLS001082499	C21H21ClFNO4	405.85	5 / 0	3.9	Yes
aloin	C21H22O9	418.398	9 / 7	-0.1	No
4-Chloro-1-methyl-3-(2-nitro-phenyl)-1H-quinolin-2-one	C16H11ClN2O3	314.725	3 / 0	3.3	Yes
CHEMBL3582322	C25H20FN9O2	497.494	8 / 4	1.5	Yes
CHEMBL3894891	C29H33F6N3O2	569.592	9 / 1	6.0	No
CHEMBL2048627	C30H34FNO6S	555.661	8 / 3	4.6	No
2-(1-Adamantyl)-1-methyl-2-oxoethyl thiocyanate	C14H19NOS	249.372	3 / 0	3.7	Yes
AC1MXOTY	C17H17NO2	267.328	2 / 0	3.3	Yes
CHEMBL2314289	C18H15ClN2O3	342.779	4 / 1	3.1	Yes
CHEMBL457014	C18H20N4O5	372.381	5 / 2	2.9	Yes
CHEMBL1514877	C19H17F3N4O3S2	470.485	10 / 0	3.0	Yes
N-cyclohexyl-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide	C18H20N4O2	324.384	3 / 1	2.0	Yes
CHEMBL1689125	C23H27ClN2O4	430.929	5 / 1	1.4	Yes
GNF-Pf-4280	C17H20ClN3	301.818	2 / 0	N/A	N/A
SMR000029149	C25H30N4O4S	482.599	6 / 1	4.4	Yes
CHEMBL354871	C14H16BrN3	306.207	3 / 0	4.1	Yes
MLS002276465	C20H15ClN4	346.818	4 / 1	4.5	Yes
CHEMBL2181755	C22H23ClFNO4	419.877	5 / 1	4.8	Yes
SMR000142584	C24H26N2O7S	486.539	8 / 0	3.8	Yes
SMR000094562	C23H26N4O2S	422.547	6 / 0	3.6	Yes
CHEMBL1434829	C23H25NS	347.52	2 / 0	5.9	No
Bromoacetylcholine bromide	C7H15Br2NO2	305.01	3 / 0	N/A	N/A
MLS000419322	C20H23N3OS	353.484	2 / 3	4.3	Yes
CHEMBL3401608	C20H19ClN2O3	370.833	3 / 2	4.9	Yes
CHEMBL55853	C25H19NO6	429.428	6 / 1	4.3	Yes
CHEMBL1553510	C23H27N3O3S2	457.607	6 / 0	4.5	Yes
MLS000687987	C21H25NO5S	403.493	6 / 0	3.6	Yes
CHEMBL475129	C26H32N4O4	464.566	4 / 1	2.6	Yes
SMR000149143	C19H24N4O3	356.426	5 / 0	1.3	Yes
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-3-carboxamide	C20H20N4O6S	444.462	9 / 1	1.4	Yes
CID 56595575	C24H28N4O2	404.514	4 / 0	2.7	Yes
N-(5-((2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide	C20H18N4O2S2	410.51	6 / 1	3.9	Yes
MLS000594990	C16H16N4O2	296.33	5 / 1	4.0	Yes
8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl 2-(4-methyl-1-piperazinyl)ethyl ether	C22H29ClN2O4S2	485.054	7 / 1	N/A	N/A
AC1LTJH2	C16H12ClFN4O2	346.746	6 / 1	4.5	Yes
MLS000536709	C14H13NO2	227.263	2 / 1	2.8	Yes
CHEMBL2316259	C25H34N2O2S	426.619	4 / 1	6.4	No
CHEMBL2152367	C17H21NO3	287.359	3 / 1	2.6	Yes
N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide	C13H16N2O2S	264.343	4 / 1	3.4	Yes
MLS003315736	C25H28F3N7O2	515.541	9 / 1	4.3	No
BRN 4827823	C24H31N3O3	409.53	4 / 1	3.8	Yes
CHEMBL2010830	C24H29F3N2O3S	482.562	7 / 0	3.9	Yes
MLS000072923	C24H24N6O3	444.495	6 / 2	0.7	Yes
2-(hydroxymethyl)-2-(octylamino)propane-1,3-diol	C12H27NO3	233.352	4 / 4	1.0	Yes
MLS000567618	C9H9ClN6	236.663	5 / 3	1.9	Yes
CHEMBL75597	C21H26N4O2	366.465	3 / 0	4.0	Yes
CHEMBL3718030	C24H22ClF4N5O3	539.916	12 / 2	N/A	No
CHEMBL1688085	C26H31FN4O	434.559	4 / 2	5.3	No
NCGC00090177-01	C24H29FN8	448.55	7 / 0	3.0	Yes
CHEMBL1779914	C17H15NO2S	297.372	3 / 1	4.3	Yes
MLS002170164	C20H24N2O3S	372.483	4 / 1	3.0	Yes
CHEMBL278805	C22H22Cl2N8O3S	549.431	9 / 1	2.7	No
CHEMBL3704567	C19H18ClN3O5	403.819	7 / 3	2.2	Yes
nafarelin 6NMe2Nal	C67H85N17O13	1336.52	15 / 15	1.0	No
MolPort-000-713-877	C11H16ClN5	253.734	4 / 1	N/A	N/A
CHEMBL247949	C21H27N2O2+	339.459	2 / 1	3.0	Yes
MLS003674796	C34H44N2O6	576.734	6 / 1	5.0	No
CHEMBL1915014	C17H17ClN2O3	332.784	4 / 1	4.3	Yes
CHEMBL202638	C12H23N3	209.337	2 / 2	2.0	Yes
CHEMBL25984	C15H23NO	233.355	2 / 0	3.8	Yes
MLS002181866	C17H15ClF3NO2	357.757	5 / 0	4.9	Yes
CHEMBL570521	C21H15Cl3N4O3S2	541.846	7 / 2	6.0	No
2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone	C18H18N4O5	370.365	6 / 0	2.6	Yes
CHEMBL205964	C33H46Cl2N4O4S	665.715	6 / 1	5.6	No
ethyl 6-methyl-2-({[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate	C16H20N4O3S3	412.541	9 / 1	3.2	Yes
CHEMBL418160	C27H32ClFN4O	483.028	3 / 1	5.1	No
AC1MVNDH	C24H34N2O3	398.547	5 / 1	4.4	Yes
MLS000082261	C15H27N3O3S	329.459	6 / 1	3.7	Yes
CHEMBL3578011	C87H143N29O20	1915.28	25 / 31	-2.9	No
AC1MSFM1	C14H12N2O4	272.26	4 / 0	2.5	Yes
CHEMBL432972	C18H20N4	292.386	4 / 0	2.4	Yes
N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide	C17H19NO2S	301.404	3 / 1	4.0	Yes
CHEMBL446264	C8H10BrN5	256.107	4 / 1	1.4	Yes
CHEMBL3930814	C35H50F3N5O2	629.813	8 / 3	7.5	No
MLS000758880	C24H32N4OS	424.607	4 / 1	4.8	Yes
SCHEMBL17077170	C30H21F3N6O2S2	618.653	11 / 3	7.5	No
2-(ethylamino)-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile	C11H15N3O	205.261	4 / 1	1.9	Yes
CHEMBL301475	C25H26F3N3O4S	521.555	8 / 2	4.8	No
CHEMBL1783868	C20H18N4OS	362.451	5 / 1	4.7	Yes
MLS000682971	C22H18O7	394.379	7 / 1	4.2	Yes
CHEMBL412023	C32H43Cl2N5O3	616.628	5 / 2	5.0	No
AC1M1VJB	C27H27N3O4S2	521.65	6 / 2	4.0	No
2-[4-(2-Methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydro-5H-1-benzazepin-5-one	C23H18N4O	366.424	4 / 1	3.9	Yes
CHEMBL387331	C21H20F2N2O4	402.398	6 / 2	2.4	Yes
MLS001223988	C22H28N2O4S	416.536	5 / 1	3.5	Yes
SMR000105621	C24H22N4O3	414.465	4 / 2	5.0	Yes
CHEMBL116233	C25H28N2O5	436.508	6 / 3	N/A	N/A
CHEMBL2381791	C29H36N4O2	472.633	4 / 1	6.4	No
MLS001075361	C28H30N4O6	518.57	7 / 2	3.6	No
AC1MOWTY	C24H27N3O6S	485.555	8 / 1	2.2	Yes
MLS000094230	C16H12N4O2	292.298	4 / 1	1.0	Yes
CHEMBL574712	C20H28N2	296.458	2 / 0	3.8	Yes
BDBM50052395	C14H21NO5	283.324	6 / 0	0.8	Yes
CHEMBL104135	C15H25NS	251.432	2 / 0	4.4	Yes
SCHEMBL4532006	C21H23N5O3	393.447	6 / 0	2.0	Yes
SMR000628379	C25H31N3O4S	469.6	5 / 1	3.0	Yes
CHEMBL1357775	C20H20N6O2	376.42	6 / 3	3.0	Yes
CHEMBL57680	C19H13FN2O6S	416.379	7 / 2	1.4	Yes
MLS002158304	C25H24N4O3	428.492	4 / 1	4.0	Yes
CHEMBL3658335	C22H16BrFN2O3S	487.343	6 / 1	4.7	Yes
CHEMBL181582	C27H25N3O4	455.514	5 / 1	3.1	Yes
AC1M7GFK	C16H16Cl2N2OS	355.277	2 / 1	4.4	Yes
MLS001164916	C19H18FN3	307.372	4 / 1	4.9	Yes
SMR000079324	C18H18N4O4S2	418.486	9 / 1	3.6	Yes
CHEMBL1684686	C22H37N3O3	391.556	4 / 1	1.7	Yes
CHEMBL1489489	C20H21NO4	339.391	4 / 0	3.4	Yes
CHEMBL250978	C27H32N2O7S	528.62	9 / 4	2.5	No
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide	C15H17NO2S	275.366	3 / 0	3.4	Yes
SCHEMBL673266	C29H33N3O5S	535.659	8 / 1	3.0	No
CHEMBL3719349	C27H19N5O4S	509.54	9 / 0	5.0	No
CHEMBL65846	C18H16N2O3	308.337	4 / 1	1.7	Yes
AC1NSHH2	C21H16BrN3O4	454.28	6 / 1	4.2	Yes
CHEMBL1331538	C27H26N2O6	474.513	6 / 2	5.5	No
AC1O15VG	C22H20N2O4	376.412	5 / 1	4.1	Yes
CHEMBL1379097	C22H20N4O3S2	452.547	8 / 2	4.3	Yes
CHEMBL351654	C26H23N3O2	409.489	2 / 2	4.7	Yes
CHEMBL3759532	C32H35FN2O6	562.638	7 / 3	5.8	No
CHEMBL377969	C18H17BrN4O2	401.264	3 / 2	2.1	Yes
CHEMBL155877	C28H27ClN8OS	559.089	7 / 2	5.8	No
CHEMBL1784932	C40H56N6O5S	732.985	9 / 1	6.5	No
MLS000116407	C14H14F2N2O2	280.275	5 / 1	3.4	Yes
CHEMBL12183	C33H56N3O5S+	606.887	6 / 1	9.2	No
SMR000146925	C23H23N3O2	373.456	3 / 0	4.0	Yes
CHEMBL398996	C28H35N3O7S	557.662	8 / 1	N/A	No
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethylphenyl)piperazine	C20H24N2O2	324.424	4 / 0	3.9	Yes
4-(butyrylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide	C18H16ClF3N2O2	384.783	5 / 2	4.3	Yes
CHEMBL480601	C21H28F3N3O3S	459.528	9 / 1	3.3	Yes
CHEMBL1440411	C30H29N5O3	507.594	5 / 3	4.8	No
ASN 04936109	C17H16FN3O2S2	377.452	7 / 0	3.6	Yes
CHEMBL150228	C28H32N2O3	444.575	4 / 3	5.8	No
CHEMBL342195	C32H32N4O4	536.632	5 / 2	4.5	No
Butanedioic acid, compd. with 5-methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (1:1)	C18H22N2O5	346.383	6 / 4	N/A	N/A
MLS003675120	C25H20BrCl2NO4S	581.302	5 / 1	6.5	No
CHEMBL2371782	C24H30N4O5	454.527	6 / 5	0.4	Yes
CHEMBL433951	C24H30N4O5	454.527	6 / 5	0.4	Yes
CHEMBL3797365	C26H34N4O6	498.58	9 / 3	3.2	Yes
CHEMBL232543	C31H25ClN2O4S	557.061	4 / 1	6.9	No
MLS000076513	C27H34N2O7	498.576	8 / 2	N/A	N/A
sulconazole	C18H15Cl3N2S	397.742	2 / 0	6.1	No
494221-32-8	C16H14N4	262.316	4 / 1	3.3	Yes
CID 46231597	C19H16N2O3S	352.408	5 / 1	4.0	Yes
898441-50-4	C25H26N2O4	418.493	5 / 1	3.7	Yes
CHEMBL123669	C20H19ClN4O	366.849	4 / 0	5.4	No
BIMU-8	C19H26N4O2	342.443	3 / 1	2.5	Yes
CHEMBL59834	C19H26N4O2	342.443	3 / 1	2.5	Yes
3-acetyl-4-hydroxy-5-methyl-1,6-diphenyl-2(1H)-pyridinone	C20H17NO3	319.36	3 / 1	3.3	Yes
talipexole hydrochloride	C10H16ClN3S	245.769	4 / 2	N/A	N/A
CHEMBL101957	C28H30N4O	438.575	4 / 1	3.5	Yes
CHEMBL384813	C51H68IN13O10S2	1214.21	14 / 14	0.9	No
CHEMBL3927763	C28H27F2NO4	479.524	6 / 1	4.8	Yes
AC1M7COI	C16H22F2N2OS	328.422	5 / 1	4.4	Yes
CHEMBL537632	C20H31N3O2	345.487	4 / 4	3.2	Yes
Morusinol	C25H26O7	438.476	7 / 4	4.1	Yes
SCHEMBL6972355	C16H20N2O4S	336.406	6 / 3	N/A	N/A
CHEMBL11134	C24H25N3	355.485	2 / 2	4.7	Yes
CHEMBL574701	C21H17N7O5	447.411	10 / 2	2.2	Yes
CHEMBL22355	C21H17N7O5	447.411	10 / 2	2.2	Yes
CHEMBL2048166	C17H16N2O2S	312.387	4 / 1	3.8	Yes
7-bromo-4-(2-fluorobenzoyl)-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one	C22H15BrF2N2O2	457.275	4 / 1	4.4	Yes
CHEMBL132408	C27H24N8O	476.544	6 / 1	4.7	Yes
MLS001116776	C23H27N3O5S	457.545	6 / 1	1.9	Yes
MLS000586810	C22H27NO3S	385.522	4 / 1	4.4	Yes
CHEMBL576709	C15H14F2N2O	276.287	5 / 0	2.8	Yes
SMR000072917	C25H22N4O3S	458.536	6 / 1	4.8	Yes
1-(2-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)sulfonyl]piperazine	C19H23FN2O2S	362.463	5 / 0	3.9	Yes
MLS000056039	C18H21NO3S	331.43	4 / 0	3.6	Yes
CHEMBL1082391	C19H19N3O4	353.378	6 / 1	2.1	Yes
CHEMBL3704932	C23H22F4N6O	474.464	10 / 1	4.0	Yes
CHEMBL3976863	C29H32FN3O6S	569.648	10 / 2	4.6	No
CHEMBL1316240	C26H26N2O	382.507	1 / 1	5.5	No
CHEMBL1403669	C25H28N2O5	436.508	5 / 1	4.3	Yes
CHEMBL56115	C24H19NOS	369.482	3 / 1	6.8	No
CHEMBL523330	C24H31N3O3S	441.59	4 / 1	4.2	Yes
CHEMBL350697	C27H26N4O3S2	518.65	7 / 2	5.2	No
MLS003115819	C17H17Cl2N5O2	394.256	7 / 4	N/A	N/A
MLS000877256	C18H19N5O3	353.382	7 / 2	2.1	Yes
N-{4,5-dimethyl-3-[(4-methylpiperazin-1-yl)(pyridin-3-yl)methyl]thiophen-2-yl}furan-2-carboxamide	C22H26N4O2S	410.536	6 / 1	3.2	Yes
CHEMBL1086514	C27H27N3O	409.533	4 / 0	5.0	Yes
5-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-2-(2-thienyl)-4-(trifluoromethyl)pyrimidine	C16H8ClF3N6S	408.787	9 / 0	4.1	Yes
CHEMBL3951108	C26H35N5O2	449.599	5 / 2	3.2	Yes
CHEMBL3976686	C25H26F6N2O3	516.484	9 / 2	4.7	No
CHEMBL3087709	C23H17N5O2	395.422	5 / 1	3.6	Yes
CHEMBL117973	C18H40NO3P	349.496	4 / 3	3.3	Yes
ethyl N-{[cyclopentyl(thien-2-ylmethyl)amino]carbonothioyl}glycinate	C15H22N2O2S2	326.473	4 / 1	2.9	Yes
CHEMBL2322885	C21H24Cl2F3N5O3	522.35	8 / 0	3.5	No
MLS001079362	C20H25NO5	359.422	5 / 0	4.1	Yes
CHEMBL604522	C21H25NO4	355.434	5 / 1	2.1	Yes
MLS000770187	C20H22ClFN2O7	456.851	9 / 3	N/A	N/A
4-methyl-2-(4-phenylpiperazin-1-yl)quinoline	C20H21N3	303.409	3 / 0	4.6	Yes
CHEMBL365803	C35H40N6O5	624.742	6 / 7	2.6	No
CHEMBL364010	C35H40N6O5	624.742	6 / 7	2.6	No
(6R,7S,7aR)-2-(5-chloro-2,4-dimethoxyphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid	C17H16ClNO6	365.766	6 / 1	0.9	Yes
MLS001199377	C19H24N2O2	312.413	2 / 2	3.5	Yes
CHEMBL3923733	C23H27N5O3S	453.561	5 / 2	2.6	Yes
N-acetyl-N-(6,7-dimethoxy-4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)acetamide	C14H15N3O5S	337.35	6 / 1	0.6	Yes
CHEMBL3809148	C32H36FN5O3	557.67	6 / 2	4.1	No
CHEMBL229792	C27H36ClN3O	454.055	3 / 0	5.1	No
76149-15-0	C16H24N2	244.382	1 / 1	4.1	Yes
CHEMBL1360022	C23H26N4O3S	438.546	7 / 1	4.2	Yes
VUF-5649	C12H17ClN2S	256.792	2 / 1	3.7	Yes
CHEMBL2403653	C18H19N3O2S2	373.489	6 / 0	2.6	Yes
CHEMBL2370559	C67H85N17O13	1336.52	15 / 15	1.0	No
UNM000003539401	C23H15F3O7	460.361	10 / 0	4.8	Yes
N-cycloheptyl-2-(2-methoxy-4-methylphenoxy)acetamide	C17H25NO3	291.391	3 / 1	3.9	Yes
CHEMBL295689	C13H16N4O	244.298	5 / 0	1.2	Yes
AC1LRTXJ	C21H20BrN3O2	426.314	3 / 1	3.8	Yes
MLS001149189	C16H23N5O3S	365.452	7 / 3	2.5	Yes
MLS000037143	C10H10F6N2O2	304.192	10 / 2	2.7	Yes
CHEMBL2377264	C19H29NO2S	335.506	4 / 0	4.8	Yes
CHEMBL491419	C28H33N3O4	475.589	7 / 0	4.0	Yes
CHEMBL224166	C17H21N5	295.39	3 / 3	2.4	Yes
4-(2,4-dimethylphenyl)-5-(thien-2-ylmethyl)-4H-1,2,4-triazole-3-thiol	C15H15N3S2	301.426	3 / 1	3.6	Yes
1,3-dimethyl-6-[(3-methylbutyl)amino]pyrimidine-2,4(1H,3H)-dione	C11H19N3O2	225.292	3 / 1	1.3	Yes
ASN 06118458	C24H20N6O	408.465	5 / 0	3.4	Yes
N-(4-methylphenyl)-4-[(pyridin-2-ylsulfanyl)methyl]benzamide	C20H18N2OS	334.437	3 / 1	4.4	Yes
CHEMBL2071068	C24H28ClN3O2	425.957	3 / 3	4.7	Yes
CHEMBL3935833	C20H31N5O4	405.499	7 / 1	0.7	Yes
SCHEMBL18548029	C27H23Cl2F3N4O3S	611.461	9 / 0	6.8	No
CHEMBL261594	C31H36N2O3	484.64	5 / 0	6.1	No
CHEMBL2147922	C25H24ClF3N2O2	476.924	7 / 3	N/A	N/A
VU0402472-1	C17H16ClN3OS	345.845	4 / 2	4.6	Yes
ellagic acid	C14H6O8	302.194	8 / 4	1.1	Yes
6-(4-oxo-3,4-dihydro-1-phthalazinyl)-2H-1,4-benzoxazin-3(4H)-one	C16H11N3O3	293.282	4 / 2	1.6	Yes
CHEMBL1629856	C25H22F3N3O	437.466	6 / 1	5.5	No
5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid	C14H7F4N3O2	325.223	8 / 1	2.9	Yes
CHEMBL3235258	C23H23N5O2	401.47	5 / 1	3.0	Yes
CHEMBL554206	C30H28Cl3N5O4	628.935	6 / 3	N/A	No
CHEMBL574490	C19H13Cl2N7O2	442.26	6 / 1	3.2	Yes
CHEMBL72243	C25H33N7O2	463.586	6 / 3	2.1	Yes
CHEMBL3735911	C29H35NO5	477.601	6 / 0	6.2	No
AC1N4RAR	C17H16N2OS	296.388	3 / 0	4.1	Yes
MLS000553377	C19H14N4O2	330.347	4 / 1	3.7	Yes
CHEMBL298759	C21H25BrN2O2	417.347	3 / 1	4.6	Yes
CHEMBL50517	C21H25BrN2O2	417.347	3 / 1	4.6	Yes
SMR000046751	C23H23N5O3	417.469	5 / 1	3.8	Yes
CHEMBL3561833	C22H25FN2O3S	416.511	5 / 0	3.9	Yes
CHEMBL2315925	C24H27F3N6O2S	520.575	11 / 3	3.4	No
CHEMBL1554845	C16H17ClN4O3	348.787	4 / 1	2.8	Yes
MLS000062730	C17H17N3O2	295.342	4 / 1	2.9	Yes
CHEMBL507198	C24H25FN2O3	408.473	4 / 2	4.6	Yes
SMR000076915	C20H28N2O5	376.453	6 / 3	0.5	Yes
MLS001008228	C24H33NO3	383.532	4 / 2	3.5	Yes
CHEMBL3315219	C26H26N2O3	414.505	3 / 2	5.6	No
CHEMBL3315199	C26H26N2O3	414.505	3 / 2	5.6	No
CHEMBL230943	C27H31N3O2	429.564	3 / 1	4.1	Yes
CHEMBL369102	C25H31N3O	389.543	3 / 0	4.8	Yes
CHEMBL2172461	C11H20N2O4	244.291	5 / 2	0.4	Yes
SMR000143662	C17H22N4O	298.39	4 / 2	4.0	Yes
CHEMBL60270	C17H24N2O	272.392	3 / 2	2.7	Yes
CHEMBL558725	C26H31BrClN3O	516.908	4 / 1	8.6	No
CHEMBL211301	C13H19NO3	237.299	4 / 1	1.3	Yes
CHEMBL379780	C13H19NO3	237.299	4 / 1	1.3	Yes
CHEMBL211309	C13H19NO3	237.299	4 / 1	1.3	Yes
CHEMBL1080694	C18H16ClFN2O2S	378.846	4 / 1	3.2	Yes
CHEMBL24293	C25H27N3	369.512	3 / 0	4.5	Yes
UR-AK59	C16H27N5O	305.426	3 / 3	3.1	Yes
CHEMBL1773264	C42H57N3O6S	731.993	9 / 5	7.2	No
CHEMBL538977	C23H26N4O3	406.486	6 / 0	4.5	Yes
CHEMBL3765273	C19H23ClN4O	358.87	4 / 1	2.7	Yes
H-Tyr-Tic-Cha-Phe-OH	C37H44N4O6	640.781	7 / 5	3.1	No
CHEMBL2371935	C37H44N4O6	640.781	7 / 5	3.1	No
SMR000198807	C24H22N2O6	434.448	6 / 3	3.5	Yes
CHEMBL338391	C25H24N4O3	428.492	5 / 1	4.4	Yes
MLS002170511	C24H29ClN4O2	440.972	4 / 2	3.6	Yes
(2S,3S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylpentanamide	C14H20ClN3O3	313.782	3 / 3	2.3	Yes
CHEMBL610386	C13H19N5O5	325.325	9 / 5	-0.2	Yes
CHEMBL1076717	C31H39F2N3O3	539.668	7 / 0	6.1	No
CHEMBL1081442	C31H39F2N3O3	539.668	7 / 0	6.1	No
CHEMBL575161	C25H20N2O4S	444.505	5 / 3	5.5	No
CHEMBL1571741	C19H19N3O2S	353.44	4 / 2	3.8	Yes
CHEMBL1771432	C19H17F3N4O	374.367	6 / 2	3.8	Yes
Pyridopyrazine, 3b	C23H34N4O3	414.55	7 / 1	4.2	Yes
SCHEMBL17938377	C32H30N4O4S	566.676	5 / 1	5.4	No
CID 44417700	C24H26ClNO4	427.925	5 / 1	N/A	N/A
CHEMBL215151	C24H26ClNO4	427.925	5 / 2	N/A	N/A
CHEMBL497604	C24H26N4O2	402.498	5 / 1	4.0	Yes
MLS002158500	C22H31N3O5	417.506	5 / 2	2.7	Yes
CHEMBL575605	C31H25N7O2	527.588	6 / 1	5.4	No
MLS000684948	C22H27ClN4O5S2	527.051	9 / 1	N/A	No
{2-[2-(4-Chloro-phenyl)-acetylamino]-thiazol-4-yl}-acetic acid ethyl ester	C15H15ClN2O3S	338.806	5 / 1	2.9	Yes
SMR000195310	C19H21NO	279.383	1 / 1	4.3	Yes
CHEMBL70059	C27H40N8O5	556.668	8 / 5	2.2	No
CHEMBL553037	C27H40N8O5	556.668	8 / 5	2.2	No
CHEMBL118582	C42H44F3N5O7	787.837	10 / 6	6.7	No
CHEMBL140383	C37H35N3O3	569.705	4 / 2	6.9	No
CHEMBL365021	C22H25N3O5S2	475.578	9 / 2	4.8	Yes
CHEMBL1086325	C18H21NO3S	331.43	4 / 1	2.7	Yes
MLS001043278	C25H14O7	426.38	7 / 2	3.6	Yes
N-[4-({3-[methyl(phenyl)sulfamoyl]phenyl}sulfamoyl)phenyl]acetamide	C21H21N3O5S2	459.535	7 / 2	2.3	Yes
MLS000517369	C17H15Cl2N5O2S	424.3	4 / 3	3.7	Yes
SCHEMBL2012413	C24H36O4	388.548	4 / 2	5.1	No
N-(benzoyloxy)-N-{[5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine	C20H15ClF3N3O2S	453.864	8 / 0	5.6	No
SMR000068604	C23H17N5O2S	427.482	8 / 0	4.7	Yes
CHEMBL1767415	C9H15N3O11P2	403.177	11 / 6	-4.5	No
8-((4-ethylpiperazin-1-yl)methyl)-7-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one	C23H26N2O3	378.472	5 / 1	3.1	Yes
alpha-cyano-4-hydroxycinnamic acid	C10H7NO3	189.17	4 / 2	1.4	Yes
MLS000733195	C22H26F2N4	384.475	5 / 1	3.9	Yes
MLS000070745	C24H34N4O2	410.562	3 / 2	3.2	Yes
(3,3-dimethylaziridin-2-yl)-phenylmethanol	C11H15NO	177.247	2 / 2	1.1	Yes
ASN 07615442	C23H27N3O2	377.488	4 / 1	4.3	Yes
AC1M5UXQ	C24H24N2O6S	468.524	7 / 1	3.7	Yes
AC1LP5VO	C19H14N2O7	382.328	7 / 1	1.9	Yes
CHEMBL285712	C24H25FN2O	376.475	3 / 1	4.7	Yes
MLS000544236	C14H16ClN7O4	381.777	9 / 1	1.8	Yes
CHEMBL430124	C20H27NO4S	377.499	5 / 2	2.4	Yes
SCHEMBL16945023	C22H26FN5O	395.482	7 / 1	4.4	Yes
CHEMBL3797876	C17H21NO5	319.357	6 / 4	1.6	Yes
CHEMBL3799593	C17H21NO5	319.357	6 / 4	1.6	Yes
AC1P0NOY	C17H15N3O2S	325.386	5 / 1	3.1	Yes
UNII-4MC625LVID	C21H29NO2	327.468	2 / 1	4.1	Yes
SCHEMBL2017314	C48H43Cl2N3O7	844.786	9 / 2	7.3	No
AC1OBZVM	C19H18N8O3S	438.466	10 / 2	2.8	Yes
CHEMBL3392290	C27H41N3O6	503.64	9 / 4	N/A	No
CHEMBL2207521	C21H20N2O5	380.4	6 / 1	3.6	Yes
CHEMBL495161	C25H30N4O2	418.541	5 / 1	3.1	Yes
CHEMBL2069579	C25H22N4O3S	458.536	7 / 3	1.1	Yes
CHEMBL24480	C10H22N2O2	202.298	4 / 2	0.5	Yes
CHEMBL599323	C21H27NO4	357.45	5 / 2	2.3	Yes
CHEMBL373535	C16H17N3O	267.332	3 / 1	1.9	Yes
CHEMBL131587	C16H25N3S	291.457	4 / 0	3.2	Yes
CHEMBL9082	C25H29NO6	439.508	7 / 1	1.5	Yes
AC1NOABT	C20H28N2O3	344.455	3 / 0	2.1	Yes
1-Benzyl-4-(isopropylamino)piperidine-4-carbonitrile	C16H23N3	257.381	3 / 1	2.3	Yes
CHEMBL454919	C32H36Cl2N2	519.554	2 / 0	8.4	No
CHEMBL2304007	C33H44N6O7	636.75	7 / 6	2.7	No
AC1LDGVC	C11H10F3N5O	285.23	9 / 2	2.4	Yes
SMR001277470	C20H15FN2O2S	366.41	5 / 1	4.0	Yes
CHEMBL3883921	C30H36N4O2S	516.704	5 / 0	5.4	No
MLS003674223	C28H23N3O5	481.508	6 / 1	4.5	Yes
SMR000023652	C21H18N2O2	330.387	3 / 0	3.6	Yes
MLS000833566	C19H19F3N4O3	408.381	7 / 1	3.8	Yes
ASN 06941687	C19H18ClN3O3	371.821	5 / 0	3.7	Yes
SMR000066633	C16H14N2O4S3	394.478	8 / 1	3.5	Yes
SMR000154711	C23H22N2O4S	422.499	6 / 1	3.3	Yes
CHEMBL3262652	C20H18ClF3N6O	450.85	8 / 1	3.2	Yes
AC1NO6UM	C20H25ClN6OS	432.971	5 / 2	4.3	Yes
CHEMBL79201	C14H14N6OS	314.367	6 / 2	1.2	Yes
MLS003116585	C22H26N4O2S	410.536	6 / 1	2.5	Yes
CHEMBL3949905	C26H28N4O2	428.536	6 / 0	5.1	No
SMR000196675	C22H24N2O2S2	412.566	5 / 0	5.6	No
SMR000196568	C18H16BrNO4S	422.293	5 / 0	3.5	Yes
3-benzyl-6-ethyl-6-methyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one	C19H20N2O2S2	372.501	4 / 1	3.6	Yes
MLS001090541	C25H31N5O	417.557	4 / 0	4.5	Yes
AC1MFBCD	C20H17Cl2N3O4S	466.333	6 / 1	3.9	Yes
CHEMBL135011	C16H23NO2	261.365	3 / 2	3.4	Yes
CHEMBL208352	C24H25ClN2O3	424.925	5 / 3	4.4	Yes
CHEMBL3883429	C22H23Cl2N5O2	460.359	6 / 0	3.9	Yes
CHEMBL3125715	C22H29N5O2	395.507	6 / 3	3.1	Yes
4-(4-fluorophenyl)piperidine	C11H14FN	179.238	2 / 1	2.1	Yes
AC1MDGXB	C13H14N2O3	246.266	4 / 1	2.0	Yes
ASN 04754779	C16H20N2O3S	320.407	5 / 0	3.4	Yes
CHEMBL1258493	C24H31N5O2S	453.605	7 / 0	4.0	Yes
CHEMBL2159474	C16H17Cl3N2O3S2	455.793	6 / 1	5.0	Yes
AC1LRE97	C12H10N4O2	242.238	3 / 1	1.8	Yes
CHEMBL269457	C25H29ClFNO6S	526.016	8 / 2	4.4	No
1-{3-[(4-phenylpiperazin-1-yl)carbonyl]phenyl}pyrrolidin-2-one	C21H23N3O2	349.434	3 / 0	2.4	Yes
CHEMBL95112	C23H27FN2O2S	414.539	6 / 0	3.4	Yes
AC1O13FJ	C19H14ClN3O2S3	447.97	6 / 1	6.5	No
AC1M4V3V	C9H5BrClF3N2O	329.501	6 / 1	4.2	Yes
SCHEMBL17334231	C20H18F2N4O	368.388	5 / 1	3.4	Yes
CHEMBL113432	C39H50N4O2	606.855	4 / 3	6.7	No
CHEMBL402017	C34H48ClN5O3	610.24	6 / 2	4.3	No
SMR000019512	C15H8ClNO3S2	349.803	5 / 0	3.9	Yes
MLS000724783	C18H18ClF2N3O2S2	445.928	6 / 1	4.1	Yes
2-(4-bromophenyl)-7-methylimidazo[1,2-a]pyridine	C14H11BrN2	287.16	1 / 0	4.5	Yes
diethyl (4-bromobenzylidene)malonate	C14H15BrO4	327.174	4 / 0	4.0	Yes
CHEMBL1915345	C16H18ClN3O	303.79	2 / 1	2.6	Yes
CHEMBL1903799	C16H12ClN5	309.757	4 / 1	4.7	Yes
(4-methylphenyl)[4-(phenylsulfonyl)piperazin-1-yl]methanone	C18H20N2O3S	344.429	4 / 0	2.4	Yes
CHEMBL351183	C18H24N4O2S	360.476	6 / 3	2.1	Yes
CHEMBL593613	C21H26N4O	350.466	4 / 1	4.5	Yes
CHEMBL1779411	C32H30ClN3O6S	620.117	8 / 0	5.6	No
MLS001235461	C20H19FN4O3S	414.455	6 / 3	2.7	Yes
AC1M12OY	C18H14FN5OS2	399.462	8 / 1	2.8	Yes
BAS 07100584	C17H18N4O	294.358	5 / 0	3.7	Yes
arylpyrazole, 13	C22H22Cl3N3	434.789	2 / 1	6.5	No
SMR000008535	C21H21N3O3S2	427.537	6 / 0	4.0	Yes
8-methyl-4-(morpholin-4-yl)-5H-pyrimido[5,4-b]indole	C15H16N4O	268.32	4 / 1	2.2	Yes
MLS003122188	C24H21N3O2S	415.511	4 / 1	3.9	Yes
63070-43-9	C16H18N2O	254.333	1 / 2	3.2	Yes
ethyl 2-amino-4-(3-(trifluoromethyl)phenyl)thiophene-3-carboxylate	C14H12F3NO2S	315.31	7 / 1	4.5	Yes
AC1LEYSM	C18H17NO	263.34	2 / 0	3.4	Yes
CHEMBL3920547	C30H27NO4	465.549	4 / 1	6.2	No
MLS001142717	C25H26N4O3	430.508	3 / 2	3.0	Yes
CHEMBL1434326	C26H29N5O2S	475.611	6 / 1	4.2	Yes
120-78-5	C14H8N2S4	332.472	6 / 0	5.6	No
CHEMBL46870	C32H44NO6PS	601.739	7 / 0	9.6	No
CHEMBL10860	C28H21NO6	467.477	7 / 1	4.3	Yes
CHEMBL1765500	C28H28F6N4O	550.549	10 / 0	5.9	No
SCHEMBL1278959	C17H19N5O2S	357.432	5 / 2	2.2	Yes
SMR000555632	C26H34N2O8	502.564	10 / 2	1.9	No
CHEMBL29102	C33H43NO6	549.708	7 / 1	4.2	No
CHEMBL457514	C24H33N3O2	395.547	5 / 1	3.1	Yes
CHEMBL356373	C17H24N4	284.407	4 / 1	3.1	Yes
SCHEMBL4888322	C28H28F2N4O3	506.554	7 / 1	4.9	No
SCHEMBL16463647	C23H21ClN6O3	464.91	7 / 0	4.3	Yes
MLS000535964	C21H15F3N4OS	428.433	7 / 1	5.0	Yes
3-(4-bromobenzoyl)-4H,5H,6H-cyclopenta[b]thiophen-2-amine	C14H12BrNOS	322.22	3 / 1	4.5	Yes
Moperone	C22H26FNO2	355.453	4 / 1	3.0	Yes
CHEMBL243020	C19H21N3O2	323.396	2 / 3	2.7	Yes
NCGC00010669	C17H12N4O2S	336.369	6 / 0	2.6	Yes
N-[4-(2,5-Dimethoxy-phenyl)-thiazol-2-yl]-N-ethyl-propionamide	C16H20N2O3S	320.407	5 / 0	3.1	Yes
AC1NP1QC	C26H29N5O4S	507.609	8 / 1	4.8	No
CHEMBL282168	C34H31N7O3	585.668	7 / 1	5.2	No
CHEMBL1202520	C26H31N5O2	445.567	6 / 0	1.9	Yes
632621-53-5	C25H21NO3	383.447	3 / 1	5.4	No
CHEMBL404991	C68H91ClN16O15	1408.02	16 / 16	0.5	No
CHEMBL2371556	C68H91ClN16O15	1408.02	16 / 16	0.5	No
1-(2-furylmethyl)-2-imino-10-methyl-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido[1,2-a:2,3-d]pyrimidin-5-one	C23H18N4O4S	446.481	6 / 1	2.0	Yes
CHEMBL2334770	C35H38N6O5	622.726	6 / 6	2.3	No
CHEMBL2334768	C35H38N6O5	622.726	6 / 6	2.3	No
CHEMBL2113144	C33H37ClN4O2	557.135	4 / 2	5.8	No
CHEMBL3182872	C18H18F3N3O5S	445.413	10 / 2	N/A	N/A
CHEMBL3596492	C28H27F3N2O	464.532	6 / 0	6.1	No
CHEMBL158576	C33H46N2O4	534.741	6 / 1	3.8	No
1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea	C13H14F6N2O	328.258	7 / 2	3.9	Yes
CHEMBL3113839	C23H29N3O5S	459.561	7 / 0	3.4	Yes
N-(6-{[(4-chlorophenyl)sulfinyl]methyl}-2-methyl-4-pyrimidinyl)-N-(2,4-dichlorobenzyl)amine	C19H16Cl3N3OS	440.767	5 / 1	5.1	No
AC1M7E9L	C16H14Cl2N2O4	369.198	4 / 1	2.3	Yes
CHEMBL480619	C21H31N3	325.5	2 / 0	5.0	Yes
CHEMBL2113245	C23H20Cl2N2O5	475.322	6 / 1	4.2	Yes
871266-83-0	C11H6ClN5O2S	307.712	7 / 1	3.7	Yes
cid_654562	C19H20N4O2S	368.455	6 / 1	2.6	Yes
CHEMBL228582	C18H21ClN4O4	392.84	5 / 4	2.0	Yes
2-(2-phenyl-1,3-thiazol-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide	C18H13F3N2OS	362.37	6 / 1	4.3	Yes
CHEMBL292856	C28H36N8O3	532.649	6 / 4	3.5	No
SMR000130741	C18H21ClN2O2S	364.888	4 / 1	4.1	Yes
6060-00-0	C26H19N5O3	449.47	5 / 0	2.9	Yes
N'-methyl-N'-[2-(methylsulfanyl)-4-quinazolinyl]benzenecarbohydrazide	C17H16N4OS	324.402	5 / 1	4.0	Yes
MLS000734064	C21H29N3O2	355.482	4 / 0	2.7	Yes
MLS000091453	C20H22N2O3S	370.467	5 / 0	3.8	Yes
7,7-Dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydro-thiazolo[5,4-c]azepin-4-one	C13H19N3O2S	281.374	5 / 1	1.9	Yes
lipoic acid	C8H14O2S2	206.318	4 / 1	1.7	Yes
dl-Thioctic acid	C8H14O2S2	206.318	4 / 1	1.7	Yes
1077-27-6	C8H14O2S2	206.318	4 / 1	1.7	Yes
CHEMBL3981960	C32H40F2N4O4	582.693	7 / 4	4.8	No
CHEMBL3984464	C32H40F2N4O4	582.693	7 / 4	4.8	No
N-[(4-methylphenyl)methyl]-4-(phenoxymethyl)benzamide	C22H21NO2	331.415	2 / 1	4.1	Yes
N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide	C18H17N3OS2	355.474	4 / 2	4.9	Yes
SCHEMBL805697	C27H24F2N2O3	462.497	5 / 2	5.3	No
CHEMBL3353830	C21H19N5S	373.478	5 / 0	4.3	Yes
CHEMBL3659205	C25H24N6O2	440.507	6 / 0	4.0	Yes
MLS000045863	C19H16FN3O2	337.354	4 / 1	2.7	Yes
MLS003123447	C19H19FN2O	310.372	3 / 2	4.0	Yes
MLS002694516	C18H17ClN2O2S	360.856	4 / 0	4.0	Yes
CHEMBL50546	C34H38FN5O2	567.709	7 / 0	6.3	No
ethyl 2-methyl-4-[(3-methylphenyl)amino]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrrole-2-carboxylate	C21H22N2O3	350.418	4 / 1	4.2	Yes
CHEMBL1823359	C36H37N5O2	571.725	5 / 1	6.0	No
6-Phenoxybenzo[d]thiazol-2-amine	C13H10N2OS	242.296	4 / 1	4.0	Yes
MLS001110561	C23H31N5O2	409.534	4 / 1	2.8	Yes
CHEMBL27376	C20H20ClIN6O3	554.773	7 / 4	2.0	No
CHEMBL133387	C20H20ClIN6O3	554.773	7 / 4	2.0	No
CHEMBL376778	C20H19N3O	317.392	3 / 1	4.1	Yes
CHEMBL503059	C39H66N12O8	831.033	11 / 10	-2.3	No
CHEMBL48366	C14H13ClN2	244.722	2 / 0	3.1	Yes
CHEMBL1729017	C16H23N3OS	305.44	5 / 1	4.1	Yes
CHEMBL1524901	C24H23FN4O3	434.471	6 / 0	3.7	Yes
CHEMBL3664787	C24H25N3O2S	419.543	3 / 1	3.2	Yes
37856-23-8	C20H14N2O2	314.344	3 / 1	3.4	Yes
CHEMBL517017	C24H32N7O8P	577.535	12 / 5	-1.3	No
CHEMBL589819	C24H21ClF2N6O5	546.916	10 / 2	4.4	No
AC1MCL2N	C20H19FN4O2	366.396	6 / 0	1.7	Yes
CHEMBL599691	C24H23FN2O2	390.458	4 / 1	4.7	Yes
SCHEMBL805715	C29H29F2N3O2	489.567	5 / 1	6.0	No
2,4-Dichlorobenzyl 4-methyl-6-morpholino-2-pyrimidinyl sulfide	C16H17Cl2N3OS	370.292	5 / 0	4.3	Yes
AC1MHCQD	C25H24N2O5	432.476	6 / 1	4.1	Yes
MLS002702938	C25H26N2O	370.496	2 / 0	6.2	No
MLS000697273	C20H16N2O2S	348.42	4 / 1	4.0	Yes
MLS000526556	C21H22N2O	318.42	3 / 0	4.8	Yes
CHEMBL302892	C37H38N4O4	602.735	4 / 2	5.0	No
CHEMBL268274	C17H25N3O	287.407	3 / 1	3.0	Yes
CHEMBL561577	C23H26ClN3O3	427.929	4 / 1	3.5	Yes
MLS000582908	C17H17ClN2O3S	364.844	4 / 0	3.0	Yes
SCHEMBL4540837	C25H25FN2O3	420.484	5 / 0	3.8	Yes
CHEMBL124719	C42H50N8O13S2	939.025	14 / 11	0.6	No
CHEMBL372529	C30H31Cl2F2N5O3	618.507	6 / 3	5.4	No
MLS000733225	C27H28N4O2	440.547	4 / 0	4.7	Yes
MLS001013300	C16H21N3O2	287.363	4 / 0	4.1	Yes
CHEMBL601885	C30H40N4O3S	536.735	7 / 0	5.7	No
CHEMBL1434107	C24H27N3O4S2	485.617	7 / 1	4.1	Yes
2-[(2,4-dichlorophenoxy)methyl]-5-(morpholin-4-yl)-1,3-oxazole-4-carbonitrile	C15H13Cl2N3O3	354.187	6 / 0	3.2	Yes
CHEMBL3809152	C17H17Cl2NO4	370.226	4 / 2	5.2	No
CHEMBL3793009	C20H22ClNO6	407.847	7 / 2	3.2	Yes
AC1NZ6R1	C10H17N3O2S	243.325	4 / 2	0.5	Yes
CHEMBL2440638	C18H13ClFN3O2	357.769	5 / 1	3.6	Yes
CHEMBL1084616	C21H22N6	358.449	5 / 0	3.3	Yes
CHEMBL568916	C19H20FN3O	325.387	3 / 1	3.8	Yes
MLS000737240	C5H3N5OS2	213.233	7 / 1	0.5	Yes
N-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-N-(3-methoxy-propyl)-benzamide	C21H22N2O3S	382.478	5 / 0	4.1	Yes
CHEMBL312707	C27H31NO7S	513.605	8 / 2	4.0	No
MLS001060928	C20H20O3	308.377	3 / 0	3.4	Yes
3,5-bis(4-methoxyphenyl)cyclohex-2-en-1-one	C20H20O3	308.377	3 / 0	3.4	Yes
N-(2,4-dimethylphenyl)-N,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide	C20H21N3O	319.408	2 / 0	4.0	Yes
CHEMBL391915	C30H39Cl2FN4O2	577.566	5 / 1	5.7	No
CHEMBL1357974	C20H25N5O2S	399.513	7 / 1	3.9	Yes
AC1M1VKJ	C16H16O5S	320.359	6 / 0	3.5	Yes
CHEMBL376456	C12H14N2O2	218.256	3 / 1	0.3	Yes
CHEMBL3263322	C27H34N6O2	474.609	7 / 1	3.3	Yes
CHEMBL300644	C24H26N2O2S	406.544	4 / 1	5.0	Yes
CHEMBL2001833	C18H11ClN4O	334.763	4 / 0	2.7	Yes
CHEMBL1171381	C31H37N5O4	543.668	5 / 0	4.4	No
CHEMBL2031733	C28H27N3O	421.544	3 / 1	5.3	No
benzazepine derivative, 16	C27H28ClN3O2	461.99	3 / 1	5.1	No
BENZYL BROMIDE	C7H7Br	171.037	0 / 0	2.9	Yes
CHEMBL2338752	C32H39NO4	501.667	5 / 2	5.2	No
CHEMBL232206	C29H26F3N5S	533.617	9 / 0	6.2	No
CHEMBL3930886	C29H24Cl2N4O	515.438	3 / 1	6.3	No
CHEMBL236475	C22H25ClN2O2	384.904	4 / 1	3.8	Yes
MLS000678854	C15H13NOS	255.335	2 / 0	3.1	Yes
SCHEMBL15776122	C18H22FN3O3	347.39	5 / 1	2.1	Yes
CHEMBL3891188	C18H22FN3O3	347.39	5 / 1	2.1	Yes
CHEMBL3898811	C18H22FN3O3	347.39	5 / 1	2.1	Yes
N-(2-(7-Methoxynaphth-1-yl)ethyl)propionamide	C16H19NO2	257.333	2 / 1	3.2	Yes
SCHEMBL2299352	C15H16N2O2	256.305	3 / 1	1.8	Yes
SMR001246036	C23H22F2N2O5S	476.495	9 / 1	4.8	Yes
CID 44327951	C15H18ClN5O3	351.791	5 / 1	1.0	Yes
CHEMBL2112211	C30H27F6N3O3	591.554	9 / 2	6.2	No
SCHEMBL18548061	C37H36Cl2N4O4S	703.679	6 / 1	7.3	No
BDBM50332632	C17H13ClN2O3	328.752	4 / 1	2.8	Yes
SMR000092402	C26H30N4O4	462.55	6 / 1	4.1	Yes
CHEMBL3785626	C14H21N5O2S	323.415	5 / 2	0.9	Yes
AC1MD5HE	C15H11ClF4N4O2	390.723	8 / 3	4.5	Yes
CHEMBL3951983	C21H15F2N3O3	395.366	6 / 1	1.9	Yes
AC1ME3YV	C14H20N2O2	248.326	2 / 2	1.6	Yes
Enamine_005764	C23H21N3O2S	403.5	4 / 1	3.5	Yes
CHEMBL2064265	C20H32N+	286.483	0 / 0	6.8	No
CHEMBL2057534	C20H32N+	286.483	0 / 0	6.8	No
MLS000776250	C14H16N4O3S2	352.427	6 / 2	1.7	Yes
CHEMBL575812	C13H17N5O3	291.311	8 / 0	1.1	Yes
BDBM50303350	C15H15ClN2O12P2-2	512.685	12 / 3	-1.9	No
1-(1-Phenethyl-1H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-indole	C18H19N5	305.385	4 / 0	3.1	Yes
CHEMBL14453	C32H36N2O4	512.65	4 / 2	5.9	No
SMR000194746	C18H19IN2S	422.328	3 / 1	N/A	N/A
CHEMBL397690	C18H19ClN2O2S	362.872	4 / 1	3.8	Yes
CHEMBL468919	C18H19ClN2O2S	362.872	4 / 1	3.8	Yes
3,7-di-tert-butyl-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one	C27H36N2O	404.598	3 / 0	4.5	Yes
6-methoxy-N-[(4-methoxyphenyl)methyl]-2-methylquinolin-4-amine	C19H20N2O2	308.381	4 / 1	4.0	Yes
CHEMBL1417232	C19H23ClN6	370.885	5 / 0	4.8	Yes
MLS000113035	C20H26N2O3S	374.499	5 / 0	3.1	Yes
CHEMBL3893847	C28H35F2NO4S	519.648	7 / 2	6.8	No
CHEMBL3968443	C28H35F2NO4S	519.648	7 / 2	6.8	No
MLS000040578	C18H16N4	288.354	3 / 0	3.5	Yes
CHEMBL3733065	C29H30FN7O5S	607.661	9 / 3	2.9	No
CHEMBL611552	C20H22N10O7	514.459	14 / 5	-0.1	No
CHEMBL2413111	C20H22N10O7	514.459	14 / 5	-0.1	No
CHEMBL611552	C20H22N10O7	514.459	14 / 5	-0.1	No
MLS000674515	C16H20N4O4S2	396.48	8 / 2	1.9	Yes
1-(4-methylphenyl)-N'-[(E)-(3-methylthiophen-2-yl)methylidene]-5-oxopyrrolidine-3-carbohydrazide	C18H19N3O2S	341.429	4 / 1	2.6	Yes
MLS000533758	C26H33N3O	403.57	2 / 1	5.0	Yes
SCHEMBL3621153	C12H16N2O	204.273	2 / 1	1.9	Yes
SCHEMBL3620932	C12H16N2O	204.273	2 / 1	1.9	Yes
CHEMBL1258192	C22H23N7O2	417.473	7 / 1	3.5	Yes
1-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione	C20H20ClN3O2	369.849	4 / 0	3.1	Yes
AC1MWHBF	C15H21N3OS	291.413	4 / 1	3.3	Yes
AC1OFNKC	C14H14N4OS	286.353	4 / 2	2.5	Yes
SMR000095170	C15H12N2O3S2	332.392	5 / 1	2.5	Yes
MLS000727578	C23H21BrN4O	449.352	3 / 0	4.2	Yes
MLS003120640	C23H19N3O5S	449.481	6 / 3	2.6	Yes
MLS000849526	C30H51N5O8	609.765	9 / 4	4.6	No
CHEMBL129463	C33H29FO7	556.586	8 / 2	6.9	No
SMR000033264	C22H18N4O2	370.412	5 / 1	3.8	Yes
CHEMBL270376	C23H25F3N6OS2	522.609	11 / 0	4.9	No
MLS001115745	C19H20ClN5O2	385.852	4 / 0	2.5	Yes
CHEMBL3747317	C27H39Cl2N3O4	540.526	6 / 5	N/A	No
SMR001217129	C28H37F3N2O7S	602.666	12 / 1	N/A	No
SMR001217205	C28H37F3N2O7S	602.666	12 / 1	N/A	No
MLS000103049	C17H12FN3O	293.301	5 / 1	4.5	Yes
MLS003315813	C30H34N6	478.644	5 / 0	5.5	No
SCHEMBL6925282	C25H26FN5O	431.515	6 / 0	3.7	Yes
MolPort-000-699-029	C18H19ClN4O	342.827	5 / 2	N/A	N/A
SMR000120474	C24H29N7O4	479.541	8 / 2	2.2	Yes
MLS000031948	C24H27N3O6S	485.555	7 / 2	2.2	Yes
SCHEMBL16666146	C20H20FN3O4S	417.455	8 / 2	3.5	Yes
N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-4-yl)acrylamide	C14H19N5O	273.34	3 / 1	0.9	Yes
CHEMBL534719	C27H30ClN3O	448.007	2 / 4	N/A	N/A
CHEMBL3978574	C31H42Cl2N4O2	573.603	4 / 2	6.1	No
CHEMBL1784127	C22H20F2N4O	394.426	5 / 1	2.3	Yes
MLS002642651	C17H18BrNO3S	396.299	4 / 0	4.2	Yes
CHEMBL518110	C20H14Cl2N2O4S3	513.422	6 / 2	6.2	No
CHEMBL1644281	C20H20N2O	304.393	2 / 2	3.0	Yes
CHEMBL2207082	C15H11Cl3N4O2S	417.689	5 / 1	3.4	Yes
(2E,4E)-N-isobutyltetradeca-2,4-dienamide	C18H33NO	279.468	1 / 1	6.6	No
MLS000681499	C20H15N3O8	425.353	8 / 1	1.4	Yes
UNII-T008V6U905	C20H31NO2	317.473	3 / 0	5.3	No
ethyl {3-[(3,5-dimethoxybenzoyl)amino]phenyl}carbamate	C18H20N2O5	344.367	5 / 2	2.6	Yes
CHEMBL239657	C14H21N2O+	233.335	2 / 1	1.8	Yes
CHEMBL38503	C24H28N4O	388.515	4 / 1	5.1	No
CHEMBL332697	C23H24N4O6	452.467	6 / 1	2.7	Yes
MLS001158543	C17H17ClN2O5S2	428.902	6 / 0	2.1	Yes
CHEMBL2371354	C76H102ClN19O13	1525.22	15 / 18	4.3	No
MLS002166144	C27H31N3O4S	493.622	6 / 1	3.2	Yes
SCHEMBL18547958	C35H33Cl2N3O3S	646.627	5 / 0	8.0	No
CHEMBL435777	C45H63N11O6	854.07	8 / 9	3.0	No
CHEMBL293241	C45H63N11O6	854.07	8 / 9	3.0	No
CHEMBL3692841	C17H15NO3S	313.371	4 / 1	2.6	Yes
CHEMBL245457	C6H9N3O2	155.157	4 / 3	-2.8	Yes
CHEMBL104300	C20H30ClN3O2S	411.989	4 / 2	5.4	No
CHEMBL139627	C19H21NO3	311.381	3 / 1	2.9	Yes
5-{[3-(diethylamino)propyl]amino}-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile	C19H26N4O3	358.442	7 / 1	4.0	Yes
CHEMBL1934105	C28H26N2O	406.529	1 / 0	5.9	No
MLS000775553	C21H16ClN3O3	393.827	4 / 3	3.9	Yes
GT-GK	C58H99N17O8	1162.54	19 / 5	5.4	No
CHEMBL255861	C20H15ClN4O3S	426.875	7 / 1	3.9	Yes
Pseudoisocyanine	C23H23N2+	327.451	1 / 0	5.6	No
CHEMBL194995	C28H29NO4	443.543	5 / 1	5.1	No
CHEMBL319589	C28H29NO4	443.543	5 / 1	5.1	No
Tocris-0537	C23H36N2O	356.554	2 / 1	5.5	No
MLS000703431	C19H14N2O5	350.33	5 / 2	3.8	Yes
CHEMBL1099113	C23H16N2	320.395	2 / 0	5.6	No
N-(4-chlorophenyl)-4-[isopropyl(methyl)amino]piperidine-1-carboxamide	C16H24ClN3O	309.838	2 / 1	3.1	Yes
CHEMBL3233865	C30H32N2O4	484.596	6 / 0	5.6	No
CHEMBL452238	C33H42ClN3O5S	628.225	7 / 1	6.0	No
AC1LI12X	C16H17NO3S	303.376	4 / 1	4.3	Yes
5HT6-ligand-1	C20H22BrN3O2S	448.379	4 / 0	3.6	Yes
CHEMBL2164578	C28H31F3N4O2S	544.637	9 / 2	5.7	No
CHEMBL103189	C23H26N4OS	406.548	4 / 1	2.4	Yes
SR-01000051804-2	C19H19N3OS	337.441	4 / 0	3.6	Yes
CHEMBL1096802	C29H33N5O	467.617	6 / 0	5.1	No
CHEMBL364784	C19H16F3N3O3S	423.41	9 / 0	3.5	Yes
7,7-Dimethyl-(5Z,8Z)-eicosadienoic acid	C22H40O2	336.56	2 / 1	8.5	No
CHEMBL429420	C24H24N6O	412.497	5 / 1	3.8	Yes
AC1M6YF0	C19H21NO6	359.378	6 / 2	3.6	Yes
CHEMBL1243232	C19H27N3O3	345.443	4 / 1	1.8	Yes
CHEMBL12494	C15H19N3O	257.337	2 / 2	1.9	Yes
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-4-nitro-1-methyl-1H-pyrazole-5-carboxamide	C17H13F5N6O3	444.322	10 / 1	2.4	Yes
CHEMBL50188	C25H36N2O4	428.573	5 / 0	4.2	Yes
CHEMBL190525	C26H29N5O3	459.55	5 / 2	3.4	Yes
CHEMBL3132966	C20H19ClN4O2	382.848	4 / 0	3.9	Yes
MLS000697907	C27H42N4O2	454.659	3 / 1	4.9	Yes
2-chloro-N-[(dibutylamino)carbonothioyl]benzamide	C16H23ClN2OS	326.883	2 / 1	4.7	Yes
MLS000547988	C17H21N5OS2	375.509	6 / 2	4.9	Yes
CHEMBL255692	C36H46Cl2N2O2	609.676	4 / 4	N/A	No
Phenyl-acetic acid [2-(4-chloro-benzyloxy)-benzylidene]-hydrazide	C22H19ClN2O2	378.856	3 / 1	4.9	Yes
CHEMBL2023578	C27H34N2O4	450.579	4 / 2	5.7	No
CHEMBL2203622	C18H22N2O2	298.386	3 / 0	3.8	Yes
CHEMBL1956933	C15H20N2O3S	308.396	5 / 1	3.5	Yes
CHEMBL2042308	C49H58N8O5	839.054	10 / 6	9.0	No
MLS000522287	C20H31ClN2O	350.931	2 / 3	N/A	N/A
SCHEMBL15774531	C32H30N4O4S	566.676	5 / 1	4.9	No
CHEMBL1766351	C21H15ClN4O2	390.827	3 / 2	4.1	Yes
CHEMBL369786	C25H33N3O2	407.558	3 / 1	5.8	No
SMR000634891	C25H38N4O4S2	522.723	7 / 1	3.0	No
CHEMBL296304	C18H22N2	266.388	2 / 0	3.2	Yes
AC1N1QGQ	C18H27N3O4S2	413.551	6 / 2	2.8	Yes
CHEMBL361210	C35H44ClN5O2	602.22	5 / 3	5.1	No
CHEMBL1790736	C16H22ClN5O3	367.834	7 / 3	3.3	Yes
CHEMBL130585	C21H23N3O3	365.433	4 / 0	3.8	Yes
CHEMBL377270	C31H28F4N4O	548.586	7 / 2	6.2	No
CHEMBL608020	C18H22N6O3S2	434.533	10 / 3	2.6	Yes
4-methyl-N-(2-((2-methyl-1H-indol-3-yl)thio)ethyl)-3-nitrobenzamide	C19H19N3O3S	369.439	4 / 2	4.1	Yes
AC1P7LUH	C19H18FN3O2S	371.43	5 / 1	3.4	Yes
5-cyclohexyl-3-(3-methylphenyl)-1,2,4-oxadiazole	C15H18N2O	242.322	3 / 0	4.4	Yes
5-[(4-chlorophenoxy)methyl]-N-(4-methylpyridin-2-yl)furan-2-carboxamide	C18H15ClN2O3	342.779	4 / 1	3.9	Yes
CHEMBL1474792	C26H27N3O3	429.52	4 / 1	4.5	Yes
CHEMBL3604067	C20H20F3NO4	395.378	8 / 1	3.5	Yes
CHEMBL432266	C33H32FN9O3	621.677	8 / 3	3.8	No
CHEMBL1084697	C22H22N2O2	346.43	3 / 2	4.9	Yes
UNII-QPE81T4KH0	C23H32FN3O4	433.524	6 / 2	2.5	Yes
CHEMBL380260	C27H32Cl2N4O4S	579.537	7 / 3	4.5	No
MLS002155873	C19H19ClF3N3O3S	461.884	8 / 1	3.6	Yes
MLS000033400	C13H9Cl2N5O2	338.148	5 / 1	2.5	Yes
AC1MCUWY	C17H11Cl2N3S2	392.316	5 / 0	5.7	No
MLS001125267	C23H27N3O2S	409.548	5 / 1	4.0	Yes
3-bromo-5-ethoxy-4-methoxybenzamide	C10H12BrNO3	274.114	3 / 1	1.8	Yes
CHEMBL1592577	C21H21NO4S2	415.522	5 / 1	3.7	Yes
CHEMBL211135	C17H17Cl2N5	362.258	4 / 0	3.4	Yes
CHEMBL3658252	C19H15FN8OS	422.442	10 / 3	1.4	Yes
B-9858	C64H95N15O13	1282.56	17 / 14	-3.3	No
Lys-Lys-Arg-Pro-Hyp-Gly-Igl-Ser-D-Igl-Oic	C64H95N15O13	1282.56	17 / 14	-3.3	No
CHEMBL179315	C28H30N8O4	542.6	8 / 2	4.2	No
CHEMBL389996	C23H17ClF2N2O3	442.847	7 / 1	4.3	Yes
CHEMBL593606	C23H19Cl2F2N3S	478.383	5 / 1	6.5	No
CHEMBL1672760	C12H12N2O3	232.239	4 / 1	0.3	Yes
CMLDBU00002173	C37H46N4O4	610.799	7 / 0	7.3	No
CID 53641783	C27H28N3O+	410.541	3 / 0	6.9	No
CHEMBL397112	C19H12ClF2NO2S	391.817	5 / 0	4.8	Yes
Oprea1_608979	C19H23NO2	297.398	2 / 0	4.3	Yes
2-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl 4-nitrobenzoate	C23H16FNO6	421.38	7 / 0	5.0	Yes
MLS001082953	C25H27N3O3	417.509	4 / 0	4.2	Yes
CHEMBL105478	C22H25FN4O	380.467	4 / 2	3.8	Yes
CHEMBL1534644	C24H20FN3O2S	433.501	6 / 1	4.6	Yes
SMR000075452	C15H10F3N3O2S	353.319	8 / 0	2.5	Yes
AC1MEE7H	C20H24ClNO5S	425.924	6 / 2	4.7	Yes
BDBM50068818	C32H39N5O6	589.693	8 / 2	2.9	No
BDBM50004624	C31H27ClN4O4	555.031	7 / 1	5.0	No
CHEMBL251335	C24H30N4O	390.531	4 / 0	3.0	Yes
AC1MBKFQ	C16H14ClF3N2O2	358.745	6 / 0	3.6	Yes
SCHEMBL2485239	C24H32Cl2N6O	491.461	6 / 1	N/A	N/A
PhAR, Cycloproyl	C26H43NO4	433.633	4 / 2	7.0	No
CHEMBL2036783	C17H23Cl2N5O2	400.304	4 / 2	1.1	Yes
CHEMBL104481	C29H42N4O4	510.679	6 / 5	4.1	No
CHEMBL1774516	C18H20F3NO2	339.358	5 / 1	3.6	Yes
MLS001218325	C19H21NO5	343.379	5 / 1	3.4	Yes
CHEMBL99053	C30H25FN4O2S	524.614	5 / 0	4.4	No
MLS002603238	C28H29NO4S	475.603	6 / 0	5.8	No
BDBM50355384	C139H172N48O21	2851.22	33 / 33	-2.4	No
ethyl 5-[(cyclobutylcarbonyl)amino]-1-(4-isopropylphenyl)-1H-pyrazole-4-carboxylate	C20H25N3O3	355.438	4 / 1	4.3	Yes
CHEMBL218930	C18H24F3N3O	355.405	5 / 1	3.0	Yes
CYM50199	C14H12BrCl2NO2	377.059	3 / 0	5.2	No
CHEMBL328786	C20H15NO5S	381.402	6 / 1	4.5	Yes
SMR000261664	C22H18Cl2F2N4S2	511.431	4 / 4	5.6	No
CHEMBL425807	C26H27F3N6O3	528.536	7 / 2	2.8	No
1-(2,4-dimethoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea	C16H23N3O4	321.377	4 / 2	0.8	Yes
CHEMBL104491	C18H24N4O2	328.416	3 / 1	3.8	Yes
1-(chloroacetyl)-4-(1-phenylethyl)piperazine hydrochloride	C14H20Cl2N2O	303.227	2 / 1	N/A	N/A
CHEMBL260456	C20H21ClN4O	368.865	5 / 0	3.9	Yes
1-(3-phenoxypropyl)-1H-indole-3-carbonitrile	C18H16N2O	276.339	2 / 0	3.7	Yes
MLS001007658	C16H20N2O4	304.346	4 / 1	2.8	Yes
CHEMBL94988	C25H25ClN4O2S2	513.071	7 / 1	5.5	No
MLS001175072	C19H17N3OS	335.425	4 / 0	4.1	Yes
SCHEMBL1278797	C20H21N5O3	379.42	5 / 0	1.9	Yes
CHEMBL114700	C27H28BrN5O6S	630.514	11 / 1	5.7	No
CHEMBL1402966	C24H29N3O3S	439.574	4 / 1	3.2	Yes
CHEMBL3921062	C19H14F4O4	382.311	8 / 1	5.6	No
AC1LI6RH	C13H10FNO3S	279.285	5 / 1	3.3	Yes
MLS001096073	C20H21N3O6S	431.463	7 / 2	1.6	Yes
SMR000078935	C20H21FN2O4S	404.456	6 / 1	2.2	Yes
CHEMBL265503	C55H71N11O19S2	1254.35	21 / 17	-1.0	No
MLS002695122	C20H21NO2	307.393	3 / 0	4.4	Yes
CHEMBL55207	C20H16Cl2N4O2	415.274	4 / 1	4.0	Yes
CHEMBL256781	C24H30N2O4S	442.574	5 / 0	3.9	Yes
SMR000201569	C25H26ClFN2O2	440.943	4 / 3	N/A	N/A
CHEMBL3764191	C21H23F3N4OS2	468.557	9 / 0	4.0	Yes
SMR000013800	C18H20ClN5O2	373.841	4 / 1	3.2	Yes
CHEMBL338938	C25H35N3O2	409.574	3 / 1	4.7	Yes
SMR000006424	C21H19N5O3S	421.475	8 / 0	3.1	Yes
CHEMBL1395306	C20H18N4O2S2	410.51	6 / 2	3.3	Yes
AC1M9MQS	C18H21FN2O3S	364.435	5 / 1	2.7	Yes
CHEMBL225414	C21H18Br2N2O2	490.195	2 / 3	4.6	Yes
MLS001007554	C25H29NO2	375.512	3 / 2	5.3	No
CHEMBL370576	C27H27ClN4O2	474.989	5 / 1	6.0	No
MLS001105421	C17H18FN3O2	315.348	4 / 0	2.9	Yes
AC1OH8XL	C20H18N4O3S	394.449	7 / 1	3.0	Yes
N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]furan-2-carboxamide	C20H20N2O5S	400.449	6 / 1	3.2	Yes
CHEMBL248272	C26H33N3O5	467.566	7 / 1	3.3	Yes
CHEMBL303380	C19H23Cl2N5	392.328	4 / 0	5.3	No
MLS002474442	C31H36F3N5O4	599.655	9 / 3	3.6	No
CHEMBL68642	C27H28N2O	396.534	2 / 0	5.9	No
CHEMBL1823847	C24H22ClN5O3	463.922	6 / 1	4.2	Yes
MLS001032331	C17H17ClN2O5S2	428.902	6 / 0	2.1	Yes
Ethyl 4-(4-(4-chlorophenyl)thiazol-2-yl)piperazine-1-carboxylate	C16H18ClN3O2S	351.849	5 / 0	3.7	Yes
2-(4-Bromo-3,5-dimethyl-pyrazol-1-yl)-1-(3,5-dimethyl-pyrazol-1-yl)-ethanone	C12H15BrN4O	311.183	3 / 0	2.5	Yes
CHEMBL3983235	C23H24N2O	344.458	2 / 1	4.3	Yes
CHEMBL3971646	C25H26N4O6S	510.565	10 / 1	3.1	No
CHEMBL65121	C17H18ClNO4S	367.844	5 / 2	3.2	Yes
CHEMBL2371484	C74H93ClN18O14	1494.12	16 / 15	1.2	No
CID 44404999	C121H209N43O34S	2842.33	40 / 40	-11.4	No
CHEMBL1682217	C27H26Cl2N4O4	541.429	5 / 6	3.4	No
MLS000118778	C16H22N4O	286.379	3 / 1	1.7	Yes
2-((2-(3-chlorophenyl)-6-(hydroxymethyl)-9-methyl-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl)thio)-N-(3,5-dimethylphenyl)acetamide	C28H25ClN4O3S	533.043	7 / 2	5.3	No
MLS000556448	C21H19N3O3S2	425.521	8 / 0	5.5	No
CHEMBL466923	C30H30N4O3	494.595	5 / 4	4.5	Yes
CHEMBL1823343	C31H30N4O3	506.606	6 / 1	4.9	No
AC1OKB43	C18H23N3O4S2	409.519	7 / 0	2.2	Yes
SCHEMBL17419035	C27H28FN3O4	477.536	8 / 1	4.6	Yes
MLS001150165	C17H19N3O3	313.357	4 / 2	1.6	Yes
CHEMBL2403667	C18H16N2OS	308.399	3 / 0	3.7	Yes
CHEMBL493780	C24H32F6N2O	478.523	8 / 2	6.2	No
CHEMBL1088665	C23H24N6O	400.486	7 / 2	2.1	Yes
CHEMBL511794	C18H23N3OS	329.462	4 / 0	4.7	Yes
CHEMBL1095693	C12H12N2OS	232.301	3 / 0	1.8	Yes
CHEMBL1454110	C22H24ClN3O4S	461.961	5 / 2	2.5	Yes
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfonyl]-1H-pyrazol-5-yl thiophene-2-carboxylate	C20H22N2O4S2	418.526	6 / 0	4.4	Yes
CHEMBL1472621	C26H24BrClN4O3S	587.917	6 / 3	6.1	No
MLS002166209	C17H17BrFNO2	366.23	3 / 0	4.1	Yes
CHEMBL220521	C12H13ClN2O2	252.698	3 / 1	0.9	Yes
AC1M1DAK	C21H17BrN2O4S2	505.401	6 / 2	4.4	No
MLS000060886	C20H16N2O2	316.36	3 / 2	4.0	Yes
CHEMBL1530398	C20H17NOS2	351.482	3 / 1	4.8	Yes
CHEMBL1290382	C25H22F3N3O2	453.465	6 / 1	3.5	Yes
MLS003128768	C31H45FN4O5	572.722	7 / 2	4.2	No
CHEMBL167923	C24H32N4O3	424.545	6 / 2	6.0	No
CHEMBL3338267	C27H26N4O2	438.531	4 / 1	5.1	No
4-(2,2-Dimethyl-propionylamino)-piperidine-1-carboxylic acid p-tolylamide	C18H27N3O2	317.433	2 / 2	2.7	Yes
3-(2-hydroxynaphthalen-1-yl)-N-(2-methylpropyl)-3-phenylpropanamide	C23H25NO2	347.458	2 / 2	5.1	No
MLS002402837	C21H15NO5	361.353	6 / 1	2.3	Yes
MLS000714572	C22H30N2O6	418.49	6 / 2	2.5	Yes
SMR000046926	C24H30N2O5S	458.573	6 / 2	3.1	Yes
2-Amino-N-ethyl-5-nitrobenzenesulfonanilide	C14H15N3O4S	321.351	6 / 1	2.7	Yes
SCHEMBL2582970	C19H14FN3O2	335.338	5 / 1	3.1	Yes
AC1LMEKK	C12H11N3O3	245.238	4 / 2	0.4	Yes
CHEMBL565074	C17H12INOS	405.253	3 / 1	5.4	No
CHEMBL481707	C29H35N3O	441.619	3 / 0	7.1	No
CHEMBL1593216	C18H20ClN3O2S	377.887	4 / 2	3.7	Yes
CHEMBL3786346	C25H26N4O4	446.507	7 / 0	2.5	Yes
CHEMBL3359840	C24H24N4O5	448.479	9 / 1	0.8	Yes
MLS003122084	C24H24N4O4	432.48	7 / 0	3.3	Yes
CHEMBL498519	C25H24ClNO4	437.92	5 / 3	2.5	Yes
CHEMBL1326446	C28H29N3O6	503.555	6 / 1	3.5	No
CHEMBL557736	C26H24BrClN4	507.86	4 / 2	7.9	No
MLS000879177	C21H22N4O2	362.433	5 / 1	3.5	Yes
triazine-4-carboxamide, 6	C15H12ClN5O2	329.744	6 / 2	2.1	Yes
CHEMBL2311187	C47H75N13O11	1002.21	14 / 11	-4.1	No
CHEMBL2369827	C47H75N13O11	998.197	14 / 11	-4.1	No
CHEMBL413382	C47H75N13O11	998.197	14 / 11	-4.1	No
CHEMBL569912	C31H41N5O6S	611.758	9 / 2	4.5	No
SCHEMBL1279727	C23H25N5O4	435.484	6 / 0	1.5	Yes
Dynorphin B	C74H115N21O17	1570.86	21 / 22	-3.6	No
Dynorphin B	C74H115N21O17	1570.86	21 / 22	-3.6	No
CHEMBL3605529	C16H17ClN4O2S	364.848	5 / 1	2.5	Yes
CHEMBL3736513	C22H30BrN7O5	552.43	8 / 5	1.3	No
CHEMBL430841	C35H32ClN3O2	562.11	3 / 1	7.0	No
CHEMBL3902305	C22H23N7O5	465.47	10 / 2	2.3	Yes
SMR000120347	C24H26N6O4S	494.57	8 / 1	4.0	Yes
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(2-ethoxy-benzyl)-amine	C18H22ClNO3	335.828	4 / 2	N/A	N/A
CHEMBL1258628	C23H21ClN4O4S	484.955	8 / 0	4.1	Yes
methyl 4-{4-[(4-bromophenyl)sulfonyl]piperazino}-3-nitrobenzenecarboxylate	C18H18BrN3O6S	484.321	8 / 0	3.0	Yes
CHEMBL298272	C32H47N3O5	553.744	5 / 4	5.6	No
CHEMBL296014	C32H47N3O5	553.744	5 / 4	5.6	No
CHEMBL430576	C32H47N3O5	553.744	5 / 4	5.6	No
CHEMBL225415	C24H24Cl2N4O	455.383	3 / 1	6.3	No
MLS000561111	C22H21N3O3S	407.488	6 / 1	4.1	Yes
CHEMBL3927136	C30H42N2O5	510.675	7 / 2	4.4	No
CHEMBL511907	C25H27Cl3N4O	505.868	3 / 1	7.8	No
SMR000151364	C20H18F2N2O4S	420.431	8 / 1	5.0	Yes
CHEMBL3415043	C13H12N4O2S	288.325	6 / 2	2.2	Yes
CID 44433197	C18H20ClN5O2S2	437.961	7 / 1	2.7	Yes
CHEMBL523945	C17H13F2N5S	357.383	7 / 1	2.5	Yes
CHEMBL1203171	C19H24N2OS	328.474	3 / 2	4.1	Yes
2-(allylsulfanyl)-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-ol	C14H13N3OS2	303.398	5 / 1	3.7	Yes
SMR000016478	C22H30N6O4	442.52	6 / 0	1.4	Yes
CHEMBL1078533	C20H28N4O3S	404.529	5 / 4	2.6	Yes
AC1MZMD8	C27H26N2O5S	490.574	6 / 2	4.1	Yes
MLS001201716	C19H16N2O3S2	384.468	6 / 1	3.7	Yes
CHEMBL196744	C21H24Cl2FN3O	424.341	4 / 1	4.9	Yes
CHEMBL3597633	C36H38FNO5	583.7	6 / 2	7.4	No
CHEMBL420867	C22H26N4O	362.477	2 / 2	2.5	Yes
CHEMBL3741065	C23H19ClN2O4	422.865	4 / 0	4.4	Yes
1-[(2-Chlorophenyl)(3-chlorophenyl)methyl]-4-methylpiperazine	C22H24Cl2N2O4	451.344	6 / 2	N/A	N/A
SB-258719	C18H30N2O2S	338.51	4 / 0	3.5	Yes
CHEMBL1734260	C26H29N3O5S	495.594	6 / 1	3.8	Yes
SMR000135825	C20H25ClN2O3S	408.941	5 / 0	4.4	Yes
CHEMBL157591	C24H20ClF3N4O2S	520.955	7 / 1	5.5	No
CHEMBL299726	C20H17ClN4O2	380.832	4 / 1	3.5	Yes
SMR000601485	C30H38N4O6	550.656	7 / 2	3.5	No
CHEMBL268659	C40H51N11O6	781.919	8 / 9	1.2	No
AC1NXSOK	C17H20N2O	268.36	2 / 1	4.3	Yes
CHEMBL164039	C24H29NO4S2	459.619	7 / 0	5.6	No
3-{(2E)-2-[(4,6-dichloro-2H-thiochromen-3-yl)methylene]hydrazino}benzoic acid	C17H12Cl2N2O2S	379.255	5 / 2	4.6	Yes
CHEMBL3401568	C18H19ClN2O2S	362.872	4 / 1	5.0	Yes
SMR000005663	C20H22N6O3S	426.495	7 / 2	3.3	Yes
MLS000710418	C22H22N4O3S	422.503	6 / 2	3.4	Yes
CHEMBL194435	C29H38N4	442.651	4 / 1	5.4	No
CHEMBL279931	C19H21ClN2O	328.84	2 / 3	3.8	Yes
CHEMBL25823	C19H21ClN2O	328.84	2 / 3	3.8	Yes
CHEMBL282039	C19H21ClN2O	328.84	2 / 3	3.8	Yes
CHEMBL25133	C19H21ClN2O	328.84	2 / 3	3.8	Yes
CHEMBL26393	C19H21ClN2O	328.84	2 / 3	3.8	Yes
CHEMBL3943310	C23H30N4O3	410.518	4 / 0	3.3	Yes
CHEMBL1672755	C9H8N2O3S	224.234	4 / 2	0.2	Yes
CHEMBL262858	C24H22N2O3	386.451	4 / 0	4.3	Yes
SMR000127697	C18H18N6O2	350.382	7 / 1	2.9	Yes
MLS000528029	C20H20N2O5S	400.449	6 / 2	3.7	Yes
SMR000220521	C28H25N5O2	463.541	5 / 1	3.5	Yes
CHEMBL316523	C37H41NO12	691.73	12 / 1	6.4	No
AC1OBPIV	C19H18ClN3O2	355.822	3 / 1	4.2	Yes
SMR000031065	C17H21N3O4S	363.432	5 / 2	0.8	Yes
CHEMBL3612943	C20H20ClN9O3S	501.95	10 / 4	1.0	No
MLS001161505	C23H24F4N4O4	496.463	10 / 1	3.1	Yes
SCHEMBL6924367	C24H25N3O3S	435.542	4 / 2	2.7	Yes
SMR000064637	C19H29N3O3	347.459	5 / 1	2.1	Yes
CID 44323707	C15H22N2O5	310.35	6 / 3	N/A	N/A
CHEMBL2407545	C20H19ClN4O3S	430.907	5 / 2	3.8	Yes
CHEMBL12726	C25H29F3N4	442.53	6 / 1	4.8	Yes
SCHEMBL17557708	C33H28Cl2N4O2	583.513	6 / 2	5.5	No
MLS003151666	C16H18N4	266.348	4 / 1	2.4	Yes
CHEMBL595943	C17H18ClN3O	315.801	3 / 1	3.7	Yes
MLS000536882	C18H14N4O3	334.335	6 / 0	2.1	Yes
CHEMBL1512003	C19H29N5OS	375.535	5 / 2	5.1	No
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-phenoxyacetamide	C22H18N2O2S	374.458	4 / 1	5.3	No
AC1ONPYM	C15H18BrN3OS	368.293	4 / 0	3.6	Yes
AC1NHPE1	C19H14FN3O5S	415.395	8 / 0	3.4	Yes
MLS000116842	C23H25N3O4S	439.53	6 / 1	3.0	Yes
CHEMBL88174	C32H44N4O2	516.73	2 / 3	7.2	No
AC1M7O1X	C21H22N2O5	382.416	5 / 2	3.9	Yes
CHEMBL3740030	C21H32N4O3	388.512	5 / 2	2.6	Yes
1-methyl-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethoxy)quinolin-2(1H)-one	C23H22F3N3O3	445.442	7 / 0	3.2	Yes
CHEMBL2058592	C22H22ClF2N3O2	433.884	6 / 0	5.4	No
CHEMBL2260621	C17H17NO3S	315.387	5 / 1	3.5	Yes
MLS-0437447.0001	C13H13N5O2S	303.34	5 / 2	1.4	Yes
AC1MCK42	C13H13N5O2S	303.34	5 / 2	1.4	Yes
CHEMBL3948795	C27H29N5O4	487.56	7 / 2	3.4	Yes
CHEMBL3977376	C27H29N5O4	487.56	7 / 2	3.4	Yes
CHEMBL3939061	C27H29N5O4	487.56	7 / 2	3.4	Yes
CHEMBL3958210	C27H29N5O4	487.56	7 / 2	3.4	Yes
CHEMBL161147	C23H24ClN3O2	409.914	4 / 0	4.4	Yes
MLS001178961	C22H24ClNO	353.89	2 / 2	N/A	N/A
2-[cyclohexyl(methyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide	C17H26N2O2	290.407	3 / 1	3.3	Yes
1-Methylhistamine dihydrochloride	C6H13Cl2N3	198.091	2 / 3	N/A	N/A
SCHEMBL3612609	C10H8F4N2O	248.181	6 / 1	1.9	Yes
SCHEMBL3612606	C10H8F4N2O	248.181	6 / 1	1.9	Yes
CHEMBL3934367	C29H35ClN4O4	539.073	5 / 3	3.8	No
3-(4-Nitro-benzyloxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one	C20H17NO5	351.358	5 / 0	4.1	Yes
SCHEMBL15579228	C21H19N5O2	373.416	5 / 2	1.5	Yes
CHEMBL600426	C23H35NO	341.539	2 / 0	7.4	No
AC1NLL93	C16H16ClN3O5S	397.83	7 / 1	1.7	Yes
CHEMBL3794174	C18H19ClFNO2	335.803	4 / 0	3.8	Yes
N-[1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]cyclopropanecarboxamide	C16H14Cl2N2O2	337.2	2 / 1	3.0	Yes
AC1LE32Y	C16H15N3	249.317	1 / 1	3.0	Yes
MLS002155723	C20H24N2O4	356.422	5 / 1	3.8	Yes
CHEMBL2010905	C19H28N2O3S	364.504	4 / 2	3.7	Yes
CHEMBL1359359	C18H19NO6S	377.411	8 / 5	N/A	N/A
SCHEMBL4536986	C22H24N4O3	392.459	5 / 0	2.4	Yes
MLS001175476	C20H26N2O2	326.44	2 / 2	3.8	Yes
MLS000576434	C20H21BrClN3O3S2	530.88	7 / 2	N/A	No
MLS000390273	C12H15N3O2S	265.331	4 / 2	1.5	Yes
CHEMBL401418	C37H54N6O2S	646.939	7 / 3	4.8	No
171722-92-2	C18H20N2O2	296.37	3 / 2	2.5	Yes
MLS000833548	C18H17F5N4S	416.414	8 / 1	4.0	Yes
BRD-K69226362-001-05-5	C17H17ClN2O3S	364.844	4 / 0	4.4	Yes
CHEMBL3597077	C84H139N21O24	1827.16	28 / 25	-4.1	No
CHEMBL166803	C34H56N6O4	612.86	8 / 4	6.5	No
AC1M0V5P	C20H21ClN2O5S	436.907	6 / 0	3.3	Yes
BAS 03293908	C13H14N4O2	258.281	5 / 1	2.7	Yes
CHEMBL99041	C23H25N3O4	407.47	5 / 3	2.8	Yes
SMR000153747	C21H28N4O6S2	496.597	10 / 0	1.5	Yes
MLS001105988	C21H25ClN2O3	388.892	4 / 1	3.9	Yes
CHEMBL41536	C24H26N4O2S	434.558	6 / 0	4.3	Yes
CHEMBL396560	C21H24N2O	320.436	2 / 1	4.3	Yes
CHEMBL3828578	C20H36N2O2S	368.58	4 / 2	7.8	No
CHEMBL1437432	C21H17ClFN3O3S	445.893	7 / 1	4.7	Yes
CHEMBL1209477	C26H33FN2O2S	456.62	5 / 1	8.3	No
CHEMBL3093315	C17H17N5O2S	355.416	5 / 0	1.4	Yes
CHEMBL1404648	C24H23NO5	405.45	5 / 1	4.1	Yes
AC1LDEN8	C11H12ClN3O2S	285.746	5 / 1	2.9	Yes
4-benzyl-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide	C20H25N3S	339.501	2 / 1	3.7	Yes
N-(2-methoxyphenyl)-N'-(3-phenylpropanoyl)thiourea	C17H18N2O2S	314.403	3 / 2	3.7	Yes
MLS000045963	C21H23N3O4	381.432	4 / 1	2.0	Yes
Indolo[2,3-b]quinoxalin-6-yl-acetic acid ethyl ester	C18H15N3O2	305.337	4 / 0	3.2	Yes
2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfanyl]-4,6-dimethylpyrimidine	C17H18N4S	310.419	4 / 0	4.4	Yes
CHEMBL45156	C15H21BrFNO	330.241	3 / 0	4.1	Yes
CHEMBL353990	C21H31N3O	341.499	3 / 1	4.2	Yes
CHEMBL181251	C23H23BrF3N5O2	538.369	9 / 1	5.9	No
MLS000538526	C18H18BrNO2	360.251	2 / 0	4.3	Yes
AC1M7S1B	C24H24ClN3O3S	469.984	5 / 0	4.3	Yes
Eicosatrienoic acid	C20H34O2	306.49	2 / 1	6.9	No
MLS002155887	C21H26N4O6S2	494.581	8 / 2	1.4	Yes
MLS003124182	C23H22N4O	370.456	3 / 1	4.3	Yes
MLS001123009	C18H17FN2O2S	344.404	4 / 1	2.4	Yes
MLS000391861	C22H20N2O5S	424.471	6 / 1	2.4	Yes
AC1MGVVR	C15H16F3N3O3	343.306	6 / 2	2.3	Yes
CHEMBL42800	C23H23F6N3O2	487.446	9 / 2	4.1	Yes
MLS000925214	C20H21NO4S	371.451	5 / 0	3.3	Yes
MLS002921002	C19H19N5S	349.456	3 / 1	2.6	Yes
MLS001157444	C25H23F3N2O3	456.465	6 / 1	5.1	No
CHEMBL370588	C23H21BrN4O4	497.349	4 / 2	3.6	Yes
CHEMBL3085393	C14H18ClN5	291.783	5 / 2	2.7	Yes
CHEMBL435439	C14H18ClN5	291.783	5 / 2	2.7	Yes
CHEMBL137972	C29H41N3O2	463.666	4 / 1	4.8	Yes
CHEMBL446604	C37H50N4O4	614.831	5 / 3	5.1	No
CHEMBL53876	C15H10ClN3O4S	363.772	6 / 1	2.8	Yes
4-{5-[2-(1H-Benzoimidazol-2-yl)-2-cyano-vinyl]-furan-2-yl}-benzoic acid	C21H13N3O3	355.353	5 / 2	3.6	Yes
CHEMBL1596839	C26H32N2O4S	468.612	6 / 1	5.2	No
CHEMBL403844	C19H19N	261.368	1 / 0	3.7	Yes
CHEMBL245261	C18H21N3O7S	423.44	7 / 2	2.8	Yes
CHEMBL597091	C17H23ClN2OS	338.894	3 / 0	4.1	Yes
1973-09-7	C15H12ClN5	297.746	5 / 2	4.7	Yes
CHEMBL418989	C28H31N5O3S	517.648	7 / 0	2.9	No
CHEMBL255401	C23H27N5O3S	453.561	8 / 2	2.7	Yes
CHEMBL413554	C20H21FN2O	324.399	4 / 0	3.8	Yes
CHEMBL1355684	C24H17N3O5S	459.476	7 / 3	4.1	Yes
CHEMBL225492	C21H22ClN3	351.878	3 / 1	4.8	Yes
CHEMBL1209518	C13H13N3O	227.267	4 / 1	2.5	Yes
CHEMBL596148	C18H20N2O2S	328.43	3 / 1	3.1	Yes
(E)-3-[4-(3-fluoropropoxy)phenyl]-N-(4-methoxybenzyl)-2-propenamide	C20H22FNO3	343.398	4 / 1	3.8	Yes
CHEMBL137163	C17H24N2O	272.392	3 / 1	2.4	Yes
CHEMBL1551190	C26H26N2O3S	446.565	5 / 1	5.1	No
MLS000541107	C20H16O6	352.342	6 / 2	3.4	Yes
5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine	C10H12N4O2	220.232	5 / 2	1.2	Yes
MLS002181699	C18H17NO4	311.337	4 / 1	3.2	Yes
CHEMBL423215	C28H32N2O	412.577	2 / 3	6.6	No
CHEMBL2170545	C22H32N2O2	356.51	3 / 1	4.3	Yes
MLS002320750	C27H28ClNO4	465.974	5 / 3	N/A	N/A
CHEMBL283528	C19H28ClN3O2	365.902	4 / 1	3.5	Yes
CHEMBL279729	C19H28ClN3O2	365.902	4 / 1	3.5	Yes
Lesopitron	C15H21ClN6	320.825	5 / 0	1.8	Yes
CHEMBL258205	C29H33Cl2N3O2	526.502	3 / 2	5.6	No
MLS000438552	C21H21F3N2O2	390.406	5 / 1	3.4	Yes
dUTP	C9H15N2O14P3	468.14	14 / 6	-5.5	No
VU 0357121	C17H17F2NO2	305.325	4 / 1	4.2	Yes
CHEMBL2163437	C35H49N11O6	719.848	9 / 9	-0.2	No
CHEMBL1289723	C24H23N3O2	385.467	3 / 1	2.6	Yes
CHEMBL1934527	C25H33NO3S	427.603	4 / 0	4.8	Yes
MLS000586049	C14H13N7O3	327.304	8 / 2	2.4	Yes
CHEMBL3912262	C26H36F2N6O2	502.611	10 / 1	3.5	No
CHEMBL3685923	C25H29N3O3	419.525	4 / 2	4.5	Yes
CHEMBL2158451	C20H21ClF2N4O3S	470.92	8 / 0	1.9	Yes
AC1M72MS	C24H27N5O2	417.513	5 / 2	2.9	Yes
N,3-bis(4-methylphenyl)pyrrolidine-1-carbothioamide	C19H22N2S	310.459	1 / 1	4.3	Yes
CHEMBL175226	C19H24ClN3OS	377.931	4 / 0	2.8	Yes
BDBM50140022	C94H151N25O25	2031.39	28 / 23	-3.4	No
CHEMBL380782	C23H23ClN4	390.915	3 / 2	5.8	No
N-(2-chlorophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide	C18H18ClNO	299.798	1 / 1	4.7	Yes
CHEMBL3092152	C19H12ClN3O2S	381.834	5 / 1	5.1	No
MLS000834627	C25H35N3O4	441.572	5 / 3	4.6	Yes
MLS000834580	C25H35N3O4	441.572	5 / 3	4.6	Yes
CHEMBL3658272	C20H14BrFN2O2S	445.306	5 / 1	4.7	Yes
SMR000141826	C12H8ClN3O2S	293.725	6 / 1	3.0	Yes
N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(2,4-dimethylphenyl)methanesulfonamide	C24H26N2O3S	422.543	4 / 1	4.2	Yes
MLS001096212	C22H31N3O3S	417.568	4 / 1	3.4	Yes
CHEMBL585306	C25H30N6O5S	526.612	9 / 3	2.6	No
CHEMBL348685	C20H22N2O3S2	402.527	6 / 1	4.6	Yes
CHEMBL1642853	C23H25ClN4O2S	456.989	5 / 4	N/A	N/A
4'-Chloro-2,2':6',2''-terpyridine	C15H10ClN3	267.716	3 / 0	3.0	Yes
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide	C18H19ClN6O3	402.839	5 / 1	3.1	Yes
CHEMBL441532	C29H32Cl2N6O3	583.514	6 / 3	2.9	No
1-(2-chloro-4-nitrophenyl)-4-{[(4-chlorophenyl)thio]acetyl}piperazine	C18H17Cl2N3O3S	426.312	5 / 0	4.6	Yes
CHEMBL177378	C31H32O9	548.588	9 / 1	5.7	No
3,5-dimethyl-2,6-bis(3-methylphenyl)piperidin-4-one	C21H25NO	307.437	2 / 1	4.2	Yes
SCHEMBL6929110	C14H10FN5O2S	331.325	8 / 1	1.4	Yes
SMR000173749	C20H23ClIN3	467.779	2 / 0	N/A	N/A
MLS000936143	C20H24FN3O4S	421.487	7 / 1	2.2	Yes
CHEMBL92607	C22H18O3	330.383	3 / 1	5.0	Yes
SMR000060487	C21H22ClN5O	395.891	3 / 1	3.4	Yes
CHEMBL224571	C23H19ClF3NO3S	481.914	8 / 1	3.1	Yes
MLS000557950	C19H27Cl2O4P	421.295	4 / 1	5.3	No
SCHEMBL1833658	C11H14N2O2	206.245	3 / 1	1.3	Yes
SMR000294818	C22H29BrCl2N2O3	520.289	5 / 2	N/A	No
CHEMBL182624	C24H33BrN4O	473.459	3 / 0	5.8	No
CHEMBL496875	C16H16N2	236.318	2 / 0	3.9	Yes
N'-[2-(4-bromophenyl)acetyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide	C21H25BrN4O2	445.361	4 / 2	2.9	Yes
CHEMBL493494	C19H18BrN3O2	400.276	3 / 2	3.6	Yes
BPTU	C23H22F3N3O3	445.442	7 / 2	6.1	No
MLS001030049	C18H14Br2N4O	462.145	4 / 0	N/A	N/A
UPCMLD00CSF70-1-1	C31H35ClN2O3	519.082	3 / 0	6.2	No
MLS003115408	C18H22O4	302.37	4 / 1	3.3	Yes
CHEMBL460934	C26H30N4O3	446.551	5 / 0	4.3	Yes
AC1PK6WX	C22H29N3O3S	415.552	5 / 2	2.8	Yes
AC1MFBBP	C23H27N3O4S	441.546	5 / 1	2.9	Yes
1-(4-methylphenyl)-3-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]urea	C16H15N3OS2	329.436	4 / 2	4.0	Yes
CHEMBL1092499	C18H20FN3O3	345.374	5 / 0	2.5	Yes
AC1NXJ5L	C19H19N3O4	353.378	5 / 2	1.9	Yes
CHEMBL522019	C15H20N6O	300.366	7 / 1	0.7	Yes
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide	C17H15NO5	313.309	5 / 1	2.3	Yes
Org 27569	C24H28ClN3O	409.958	2 / 2	6.0	No
CHEMBL188440	C36H40F3N3O4S	667.788	10 / 2	N/A	No
CHEMBL184562	C26H31NO2	389.539	2 / 1	6.3	No
ASN 06418283	C23H33N3O2	383.536	3 / 2	4.1	Yes
CHEMBL121638	C24H28N2O3	392.499	4 / 0	3.6	Yes
CHEMBL1555161	C23H28ClFN4O4S	511.009	7 / 3	2.6	No
UNII-H0EVX3PS4B	C23H30N2O2	366.505	3 / 0	3.7	Yes
MLS003116250	C25H30ClN5O5S	548.055	8 / 0	2.0	No
CHEMBL2381082	C27H26F3N3O3S	529.578	8 / 1	4.9	No
CHEMBL3928465	C64H82FN17O13	1316.46	15 / 18	1.3	No
CHEMBL3128185	C30H29FN4O2S	528.646	7 / 3	4.2	No
CHEMBL3798004	C23H23ClF3N5O3	509.914	9 / 1	4.3	No
CHEMBL559204	C14H13N3O2S2	319.397	6 / 2	2.9	Yes
Rac-3,8,11-Tribromonantenine	C20H18Br3NO4	576.079	5 / 0	5.3	No
CHEMBL3347311	C22H31Cl2N3O	424.41	2 / 1	N/A	N/A
CHEMBL3675905	C29H22Cl2F3N3O4	604.407	9 / 3	7.1	No
CHEMBL1681868	C25H33Cl2N5O	490.473	5 / 1	4.5	Yes
MLS003117924	C22H29N3O	351.494	3 / 1	3.7	Yes
NSC89369	C17H21N3S	299.436	2 / 2	3.5	Yes
N-(4-fluorophenyl)-4-[(2E)-2-(2-hydroxybenzylidene)hydrazino]-4-oxobutanamide	C17H16FN3O3	329.331	5 / 3	1.7	Yes
CHEMBL538235	C15H22ClNO2	283.796	3 / 2	3.5	Yes
4-({[(4-methoxyphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide	C21H27N3O4S	417.524	6 / 2	2.0	Yes
MLS000734863	C20H25NO3	327.424	3 / 0	3.6	Yes
SMR000002621	C24H32N4O3S	456.605	6 / 0	4.3	Yes
CHEMBL209380	C27H33FN2O	420.572	3 / 1	4.9	Yes
SMR000026250	C15H15ClN2O	274.748	2 / 0	3.2	Yes
CHEMBL50722	C25H36N2O5	444.572	6 / 0	4.3	Yes
CHEMBL57470	C14H15NO3	245.278	4 / 4	1.8	Yes
CHEMBL3685924	C25H27Cl2N3O3	488.409	4 / 2	5.7	No
BAS 03624680	C19H20ClN3O3S	405.897	5 / 2	3.9	Yes
MLS001028787	C23H25N5O2S	435.546	5 / 1	3.7	Yes
CHEMBL1914639	C28H36ClN3O2	482.065	3 / 1	4.8	Yes
CHEMBL3793957	C24H30N2O4	410.514	5 / 1	1.4	Yes
CHEMBL195291	C26H33F3N4O	474.572	6 / 2	5.0	Yes
CHEMBL23912	C21H28N4O2	368.481	5 / 1	2.4	Yes
GSK334429	C20H29F3N4O	398.474	7 / 0	2.8	Yes
N-methoxy-N-methyl-5-(4-methylbenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-sulfonamide	C21H25N3O4S	415.508	6 / 0	2.8	Yes
MLS000549971	C13H19BrN2O2S	347.271	4 / 1	2.5	Yes
Oxetane	C3H6O	58.08	1 / 0	-0.1	Yes
CHEMBL18270	C11H14N2	174.247	2 / 0	1.1	Yes
CHEMBL3361412	C35H52N6O5	636.838	8 / 4	6.5	No
CHEMBL140495	C24H22FN3O2	403.457	5 / 2	4.4	Yes
CHEMBL576121	C16H13N3OS	295.36	4 / 0	2.9	Yes
ST062054	C16H19NO3	273.332	3 / 1	3.5	Yes
CHEMBL558026	C22H29ClN4O2S2	481.07	7 / 1	N/A	N/A
CHEMBL2180085	C37H46F3N9O8	801.825	13 / 10	N/A	No
NCGC00010127	C24H30N2O	362.517	2 / 0	4.0	Yes
CHEMBL280396	C19H27NO5S	381.487	6 / 3	2.5	Yes
CHEMBL19540	C19H27NO5S	381.487	6 / 3	2.5	Yes
CHEMBL1209670	C27H26ClF3N2O2	502.962	6 / 0	6.6	No
CHEMBL522183	C23H21F2N3	377.439	4 / 1	4.2	Yes
MLS000516332	C13H14N4O4S2	354.399	7 / 3	0.7	Yes
MLS003123368	C21H15F3N2O	368.359	5 / 2	4.7	Yes
MLS001030882	C26H29N3O4S	479.595	6 / 1	3.8	Yes
CHEMBL330172	C41H45N5O5	687.841	8 / 0	5.8	No
CHEMBL3970448	C17H21N3O2	299.374	4 / 1	2.8	Yes
CHEMBL3144354	C28H29N3O4S	503.617	6 / 1	4.0	No
CHEMBL365483	C22H27NO	321.464	2 / 1	5.3	No
AC1MXPGW	C19H15N3S	317.41	3 / 0	4.4	Yes
MLS001082581	C19H22ClN3O2S	391.914	4 / 0	2.4	Yes
AC1MADJ6	C22H25FN2O3S	416.511	5 / 0	3.7	Yes
CHEMBL1316532	C13H14N2OS	246.328	2 / 2	3.2	Yes
CHEMBL112528	C28H29F2N3O2	477.556	6 / 1	4.6	Yes
CID 44364817	C42H46N6O8	762.864	9 / 7	0.6	No
CHEMBL2370988	C42H46N6O8	762.864	9 / 7	0.6	No
CHEMBL2370989	C42H46N6O8	762.864	9 / 7	0.6	No
CHEMBL592940	C31H39F2N5O2	551.683	7 / 0	3.8	No
SMR000130295	C20H26N6	350.47	5 / 2	4.3	Yes
AC1MGDSD	C16H24BrNO6	406.273	7 / 3	N/A	N/A
MLS003120202	C29H27N3O3	465.553	5 / 1	5.6	No
CHEMBL221077	C30H30N4O3	494.595	5 / 1	5.5	No
MLS001161344	C17H16BrNO5S	426.281	6 / 1	2.8	Yes
4-chloro-2-(5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenol	C13H11ClN2OS	278.754	4 / 2	3.3	Yes
CHEMBL158749	C17H23NO	257.377	2 / 1	3.7	Yes
CHEMBL158623	C17H23NO	257.377	2 / 1	3.7	Yes
AC1MD7KC	C17H10ClF3N4O2S	426.798	8 / 2	4.5	Yes
2,5-dichloro-N-pyridin-3-ylbenzenesulfonamide	C11H8Cl2N2O2S	303.157	4 / 1	2.6	Yes
CHEMBL3971447	C25H27N5O2	429.524	7 / 1	3.5	Yes
CHEMBL3974002	C25H27N5O2	429.524	7 / 1	3.5	Yes
Rac-3-Bromonantenine	C20H20BrNO4	418.287	5 / 0	3.9	Yes
CHEMBL3976282	C24H30N4OS2	454.651	6 / 1	5.5	No
MLS001242674	C25H42F3N3	441.627	6 / 3	6.7	No
UNII-29S2U9DRGS	C27H28N6O5	516.558	8 / 1	5.7	No
CHEMBL2042237	C23H17ClN4O6	480.861	7 / 2	2.2	Yes
CHEMBL3824232	C175H261N43O52	3799.26	56 / 53	-8.9	No
CHEMBL108344	C21H22Cl2N2O	389.32	2 / 0	4.4	Yes
CHEMBL3093189	C21H21F3N2O	374.407	6 / 0	5.6	No
AC1MV2WI	C21H25N3O3	367.449	4 / 1	2.6	Yes
p,p'-DDD	C14H10Cl4	320.034	0 / 0	6.2	No
MLS000076295	C21H23ClN4O3S	446.95	7 / 0	4.0	Yes
SMR000353138	C21H17Br2N3O7S	615.249	9 / 0	N/A	No
3-chloro-5,7-dihydroxy-4-methyl-2H-chromen-2-one	C10H7ClO4	226.612	4 / 2	2.0	Yes
CHEMBL1836788	C21H26N4O	350.466	4 / 1	2.8	Yes
ASN 07048839	C23H30N4O3S	442.578	6 / 1	4.4	Yes
CHEMBL589513	C43H56ClN11O7S	906.501	12 / 9	1.2	No
CHEMBL583748	C43H56ClN11O7S	906.501	12 / 9	1.2	No
2-(1-hexynyl)adenosine	C16H21N5O4	347.375	8 / 4	1.3	Yes
CHEMBL3981215	C16H21N5O4	347.375	8 / 4	1.3	Yes
CHEMBL453637	C25H25N3O3	415.493	4 / 1	5.8	No
MLS000556376	C19H15BrN4	379.261	3 / 1	4.4	Yes
MLS000709469	C18H20N4	292.386	3 / 1	4.3	Yes
SMR000080301	C18H15N3O4S	369.395	7 / 1	3.8	Yes
CHEMBL544284	C33H35N5O6	597.672	7 / 4	2.6	No
SCHEMBL13018946	C34H39N7O3	593.732	7 / 4	3.5	No
CHEMBL439378	C16H28N2O16P2S	598.406	17 / 9	-5.5	No
MLS003509118	C25H28F4N2O3	480.504	8 / 1	N/A	N/A
CHEMBL2398758	C23H34ClN3O2	419.994	3 / 1	4.8	Yes
MLS003129766	C23H39N5O4	449.596	6 / 1	1.1	Yes
5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-(propan-2-yl)benzenesulfonamide	C25H24N4O4S	476.551	8 / 2	4.6	Yes
MLS003591018	C30H33N7	491.643	6 / 0	5.3	No
CHEMBL1357595	C24H17ClFN3O	417.868	3 / 1	5.6	No
SMR000142140	C20H21N7O3S2	471.554	10 / 1	2.6	Yes
BDBM160615	C20H22FN5	351.429	5 / 1	3.7	Yes
BDBM160605	C20H22FN5	351.429	5 / 1	3.7	Yes
BDBM160641	C20H22FN5	351.429	5 / 1	3.7	Yes
CHEMBL405408	C55H67N15O9S2	1146.36	14 / 14	0.7	No
4-[(6,7-diethoxy-4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)methyl]-N-[3-(diethylamino)propyl]benzamide	C27H36N4O4S	512.669	6 / 2	3.8	No
CCK-A Agonist 34	C35H32FN5O4	605.67	6 / 1	5.7	No
MLS000718103	C17H17BrN2O2	361.239	3 / 0	3.2	Yes
orlistat	C29H53NO5	495.745	5 / 1	10.0	No
MLS001234695	C23H31N3O5S	461.577	6 / 2	3.1	Yes
Anilinoquinazoline	C14H11N3	221.263	3 / 1	3.5	Yes
FR-166124	C25H22N4O3	426.476	5 / 1	2.9	Yes
L-ornithine	C5H12N2O2	132.163	4 / 3	-4.4	Yes
AC1MFZTA	C17H28ClNO3	329.865	4 / 1	N/A	N/A
CHEMBL1868367	C15H13N5O3	311.301	7 / 0	2.4	Yes
CHEMBL479994	C24H28BrCl2N3O2	541.311	4 / 2	5.4	No
AC1MGUAT	C20H26N4S	354.516	3 / 1	4.4	Yes
CHEMBL3121985	C26H33N3O5S	499.626	8 / 3	4.6	Yes
CHEMBL380777	C18H19N3O3S	357.428	5 / 1	2.5	Yes
AC1L1HUK	C29H28ClN3O4	518.01	4 / 2	5.2	No
CHEMBL469146	C23H23N7O	413.485	6 / 0	3.6	Yes
CHEMBL3704460	C20H25F5N6O3S	524.511	12 / 1	5.9	No
CHEMBL1085258	C29H28N2O4S	500.613	5 / 1	4.8	No
AC1O3QMX	C23H21N3O4	403.438	5 / 4	3.1	Yes
CHEMBL3787159	C21H15Cl2N3O2	412.27	3 / 1	4.2	Yes
MLS000048585	C23H31ClN2O4	434.961	6 / 2	N/A	N/A
CHEMBL3613884	C27H34F3N3O3	505.582	8 / 2	N/A	No
SMR000007139	C18H16N4O2S3	416.532	7 / 1	4.3	Yes
1-[4-(4-benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone	C24H26N4OS	418.559	3 / 0	3.2	Yes
CHEMBL3978813	C23H29FN2O	368.496	4 / 1	6.2	No
CHEMBL1552571	C24H21N3O5S	463.508	7 / 1	3.1	Yes
CHEMBL544909	C23H29N5OS	423.579	6 / 2	4.5	Yes
MLS001176005	C23H22N2O4	390.439	4 / 2	3.6	Yes
AC1NHPWX	C22H30N4O6S	478.564	7 / 1	2.8	Yes
2-(dimethoxymethyl)-3-(2-methoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone	C18H20N2O4	328.368	5 / 1	2.7	Yes
SMR000201601	C25H26ClFN2O2	440.943	4 / 3	N/A	N/A
benzyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazono]ethanimidothioate	C17H16N4OS	324.402	6 / 2	4.9	Yes
CHEMBL562923	C29H30FN3O3	487.575	5 / 2	3.8	Yes
CHEMBL357303	C19H20Cl2N4O2	407.295	4 / 2	3.4	Yes
CHEMBL91224	C15H15N3O4	301.302	5 / 3	1.3	Yes
SCHEMBL15875079	C30H40N2O3	476.661	4 / 1	5.6	No
CHEMBL3958533	C30H40N2O3	476.661	4 / 1	5.6	No
AC1OSEP3	C20H19N5OS	377.466	4 / 1	3.4	Yes
AC1OBO3V	C18H14N2O3	306.321	4 / 2	4.1	Yes
CHEMBL468022	C24H37N5S	427.655	6 / 1	4.7	Yes
CHEMBL1773288	C23H29N5O5S	487.575	8 / 0	3.2	Yes
CHEMBL517962	C19H22N4OS	354.472	6 / 0	3.9	Yes
AC1M7BIA	C20H19N3O3	349.39	5 / 1	3.5	Yes
CHEMBL2022873	C16H11N3S	277.345	3 / 0	3.8	Yes
MLS000735328	C21H25F3N2O	378.439	6 / 1	3.7	Yes
CHEMBL152289	C14H19N	201.313	1 / 0	3.1	Yes
MLS000707969	C17H20ClN3OS	349.877	3 / 2	N/A	N/A
CHEMBL2398481	C12H16N8O	288.315	7 / 2	0.6	Yes
AC1N8SW0	C19H19N3O6S	417.436	7 / 3	1.9	Yes
CHEMBL3810295	C27H22N2	374.487	1 / 1	6.8	No
MLS000047044	C21H25N3O5S	431.507	6 / 2	2.0	Yes
MLS000566134	C15H12N2O2S	284.333	4 / 1	3.6	Yes
MLS000075101	C22H18N2OS	358.459	2 / 0	4.7	Yes
CHEMBL495625	C24H22N4O4	430.464	6 / 1	2.8	Yes
MLS000589004	C19H16Cl2F3NO4	450.235	7 / 1	4.7	Yes
AC1NK46V	C16H16Cl2N2O2	339.216	3 / 3	4.1	Yes
4-chloro-N-(4-(morpholinosulfonyl)phenyl)benzamide	C17H17ClN2O4S	380.843	5 / 1	2.2	Yes
CHEMBL3974582	C23H21F2N7O3	481.464	9 / 0	3.2	Yes
CHEMBL233054	C25H33FN2O2	412.549	5 / 0	4.5	Yes
CHEMBL235824	C25H33FN2O2	412.549	5 / 0	4.5	Yes
MLS000116315	C20H24N2O3	340.423	4 / 1	4.0	Yes
4-(6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyl-4-pyrimidinyl)-2,6-dimethylmorpholine	C18H22ClN3OS	363.904	5 / 0	4.2	Yes
MLS000863211	C28H27FN2O4	474.532	5 / 0	4.6	Yes
SCHEMBL6928316	C17H15N5O2	321.34	6 / 1	1.9	Yes
MLS001234699	C22H27FN4O4S	462.54	7 / 2	2.3	Yes
AC1LHUX6	C15H17N3OS	287.381	4 / 1	3.6	Yes
MLS000590050	C18H12N4O4	348.318	4 / 1	2.7	Yes
CHEMBL3770072	C28H32N2O	412.577	3 / 0	5.0	Yes
CHEMBL107637	C17H14N4	274.327	3 / 1	3.5	Yes
AHOUBRCZNHFOSL-UHFFFAOYSA-N	C19H20FNO3	329.371	5 / 1	3.5	Yes
paroxetine	C19H20FNO3	329.371	5 / 1	3.5	Yes
MLS001142121	C21H23ClN4O5S	478.948	7 / 0	3.1	Yes
CHEMBL161202	C29H36FN5O5	553.635	9 / 1	4.4	No
CHEMBL568673	C17H17Cl2N3O2S	398.302	4 / 0	3.3	Yes
CHEMBL407225	C67H88ClN19O12	1387.01	16 / 15	0.3	No
SCHEMBL1244610	C14H16N4S	272.37	5 / 1	3.0	Yes
US8609852, 117	C14H17N4S+	273.378	4 / 2	3.2	Yes
MLS002391819	C29H25FN2O3	468.528	5 / 0	6.2	No
MLS003178717	C22H22F3NO4S	453.476	8 / 0	4.5	Yes
CHEMBL53014	C30H26N2O3	462.549	4 / 1	6.2	No
BAS 07119486	C14H11ClN2O3	290.703	4 / 1	2.5	Yes
CHEMBL87636	C41H64N14O11S2	993.17	14 / 12	-4.5	No
CHEMBL108552	C25H31FN4O5S	518.604	7 / 1	5.8	No
SMR000103620	C15H14ClNO2S	307.792	3 / 0	3.3	Yes
2-[(quinolin-2-ylcarbonyl)amino]benzoic acid	C17H12N2O3	292.294	4 / 2	3.4	Yes
CHEMBL467153	C21H20N4O3	376.416	6 / 0	3.3	Yes
MLS000334386	C17H14ClNOS2	347.875	3 / 1	4.9	Yes
CHEMBL3685907	C21H29N3O3	371.481	4 / 2	3.5	Yes
CHEMBL292103	C11H19NO2S	229.338	4 / 1	1.5	Yes
SR-01000759072-1	C17H19N5OS	341.433	5 / 0	3.0	Yes
MLS001080940	C19H16ClFN2O3	374.796	4 / 1	4.1	Yes
CHEMBL2419495	C23H24F2N4O5S	506.525	10 / 1	2.7	No
CHEMBL283914	C35H38Cl2N4O6	681.611	6 / 4	5.9	No
SMR000199339	C22H18N2O6	406.394	6 / 1	3.9	Yes
CHEMBL354419	C20H18N6O2	374.404	7 / 1	1.8	Yes
CHEMBL392115	C19H23N5O3	369.425	5 / 1	1.4	Yes
SMR000218521	C27H26N4O2	438.531	5 / 1	4.9	Yes
MLS000624282	C19H21N7O3S	427.483	8 / 0	0.8	Yes
2-chloro-5-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide	C17H12ClN5O5S	433.823	8 / 2	2.4	Yes
CHEMBL1209572	C24H33N3O	379.548	2 / 0	4.4	Yes
MLS001105136	C20H29N3O4S	407.529	6 / 0	2.0	Yes
CHEMBL3799847	C20H18ClN5O4S	459.905	8 / 3	1.6	Yes
CHEMBL1514741	C27H22N4O	418.5	3 / 2	5.4	No
CHEMBL3093599	C31H22N2O4	486.527	5 / 2	5.7	No
MLS000998893	C17H24ClN3O	321.849	3 / 2	2.5	Yes
CHEMBL1808881	C21H23ClN2O	354.878	2 / 0	4.3	Yes
O-(2,6-dimethyl-4-{2-[(4-methylphenyl)sulfanyl]acetyl}phenyl) N,N-dimethylcarbamothioate	C20H23NO2S2	373.529	4 / 0	5.3	No
CHEMBL3938334	C30H41N9O	543.72	9 / 1	2.7	No
CHEMBL137298	C26H35FN4O2	454.59	6 / 0	4.6	Yes
CHEMBL43821	C35H36ClNO3S2	618.247	6 / 2	8.1	No
MLS000728709	C12H8N4O3S2	320.341	7 / 2	2.1	Yes
UPCMLD04ASTW002105	C28H31N3O3	457.574	4 / 2	4.3	Yes
SCHEMBL2693704	C17H19N3O	281.359	3 / 2	3.1	Yes
SMR000082502	C18H25N3O3	331.416	5 / 0	3.3	Yes
CHEMBL1224263	C23H25NO2	347.458	3 / 1	4.8	Yes
H-Aba-Gly-Gly-Phe-Leu-OH	C29H37N7O6S	611.718	10 / 7	-0.2	No
SMR000033466	C21H23FN4O4	414.437	7 / 2	1.8	Yes
1-methoxy-N-(4-methoxyphenyl)-2-naphthamide	C19H17NO3	307.349	3 / 1	3.9	Yes
AC1LZEB6	C25H25N2O3P	432.46	5 / 1	6.0	No
CHEMBL508276	C20H14ClFNNaO3	393.774	5 / 0	N/A	N/A
CHEMBL3793159	C26H29ClN4O	448.995	4 / 1	6.8	No
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,6-dimethylphenyl)tetrahydro-1(2H)-pyrazinecarboxamide	C21H25N3O3	367.449	4 / 1	3.1	Yes
CHEMBL293070	C26H34N4O	418.585	3 / 1	5.1	No
CHEMBL70924	C30H34N6O6S	606.698	10 / 3	4.9	No
CHEMBL212715	C32H37FN4O2	528.672	4 / 1	4.9	No
4-(2,3-Dimethyl-phenyl)-piperazine-1-carbothioic acid (2-methoxy-phenyl)-amide	C20H25N3OS	355.5	3 / 1	4.0	Yes
CHEMBL65708	C16H17N3O	267.332	3 / 2	4.0	Yes
BDBM50321606	C80H98N18O14	1535.78	17 / 18	2.2	No
AC1MXB69	C21H15F3N4O5	460.369	8 / 3	1.8	Yes
AC1OIZI8	C21H20N2O5	380.4	5 / 0	3.1	Yes
CHEMBL201611	C26H29N5O4	475.549	5 / 2	3.9	Yes
CHEMBL238552	C15H13N3	235.29	3 / 0	3.2	Yes
CHEMBL70889	C28H32N4O2	456.59	3 / 2	3.4	Yes
CHEMBL246500	C20H22N4O3S	398.481	7 / 1	1.9	Yes
CHEMBL3828530	C20H26N6O3	398.467	6 / 0	1.7	Yes
CHEMBL93594	C15H23NO3S	297.413	4 / 0	2.9	Yes
CHEMBL504065	C32H33F3N4O5S	642.694	9 / 4	5.2	No
AC1MALL6	C23H27NO4	381.472	5 / 0	3.8	Yes
AC1OITFY	C16H11ClN2O	282.727	2 / 1	3.7	Yes
MLS001193102	C19H16ClFN4O2S	418.871	6 / 1	3.8	Yes
CHEMBL3360364	C21H20N4O2	360.417	6 / 1	3.4	Yes
CHEMBL2023576	C27H34N2O4	450.579	4 / 2	5.1	No
MLS002240565	C28H40N2O6S	532.696	8 / 0	5.7	No
MLS002240555	C28H40N2O6S	532.696	8 / 0	5.7	No
MLS001360569	C19H12O4	304.301	4 / 2	3.7	Yes
CHEMBL404260	C20H22BrClN4O2	465.776	4 / 3	3.5	Yes
CHEMBL3648215	C24H20Cl2N4O2	467.35	5 / 0	4.7	Yes
US8933079, 7.13	C24H25ClN4O4	468.938	7 / 1	1.9	Yes
BDBM142208	C24H25ClN4O4	468.938	7 / 1	1.9	Yes
CHEMBL333028	C20H23ClFN3O3	407.87	7 / 1	3.4	Yes
MLS001250366	C19H18N2O5	354.362	5 / 0	3.3	Yes
MLS001250356	C19H18N2O5	354.362	5 / 0	3.3	Yes
CHEMBL2304197	C17H20Cl2O6	391.241	6 / 1	2.5	Yes
MLS000557918	C20H24N4O2	352.438	4 / 1	3.7	Yes
CHEMBL1923030	C18H31BrN4S	415.438	3 / 3	N/A	N/A
CHEMBL72287	C22H16N2O	324.383	3 / 0	4.0	Yes
SCHEMBL3413519	C32H38N6O2	538.696	8 / 1	6.5	No
SCHEMBL2044598	C47H43Cl2N5O7	860.789	9 / 2	8.2	No
AC1MPSGE	C25H26N4O	398.51	3 / 1	4.4	Yes
CHEMBL347750	C21H28N2O2	340.467	3 / 3	3.5	Yes
SMR000068630	C20H17ClN4O2S	412.892	6 / 0	4.0	Yes
diamide 7	C22H22N2O3S	394.489	4 / 3	4.8	Yes
CHEMBL209176	C21H29N3O2S	387.542	5 / 1	3.6	Yes
CHEMBL402422	C22H26N6O2S	438.55	8 / 0	3.4	Yes
CHEMBL33996	C13H15N5O2	273.296	5 / 3	2.8	Yes
AC1MLDRX	C16H25N3O2S	323.455	4 / 1	2.6	Yes
BAS 06989119	C16H17N7O2	339.359	8 / 2	1.9	Yes
CHEMBL1171291	C28H37N3O3	463.622	4 / 1	4.8	Yes
AC1LGLHS	C16H19BrN2O	335.245	3 / 0	3.8	Yes
N-[2-(4-fluorophenyl)ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide	C22H21FN2O3S	412.479	5 / 1	4.0	Yes
AC1MLG45	C21H27FN4O2S	418.531	6 / 1	4.3	Yes
N'-(2,5-dichlorophenyl)-4-propylbenzohydrazide	C16H16Cl2N2O	323.217	2 / 2	5.7	No
CHEMBL73661	C28H40N2O2S	468.7	4 / 0	6.2	No
MLS002694292	C25H29NO2	375.512	2 / 0	5.2	No
CHEMBL3287694	C25H29FO6	444.499	7 / 2	6.3	No
CHEMBL1807021	C21H25Cl2N3	390.352	3 / 1	6.2	No
2,N,N-Trimethyl-5-(4-oxo-3,4-dihydro-phthalazin-1-yl)-benzenesulfonamide	C17H17N3O3S	343.401	5 / 1	2.2	Yes
CHEMBL18979	C24H19NO4	385.419	5 / 1	4.7	Yes
MLS000339638	C20H22N4OS	366.483	3 / 3	5.5	No
MLS002724452	C23H25N5O2	403.486	6 / 1	3.4	Yes
CHEMBL343723	C31H39N4O11PS	706.704	12 / 5	2.4	No
CHEMBL574352	C13H12N4O	240.266	3 / 1	1.4	Yes
MLS000779584	C19H14Cl2N4O	385.248	3 / 1	4.0	Yes
CID 46876614	C12H17N7O4	323.313	10 / 5	-0.8	Yes
1-(3-chlorophenyl)-N-(3-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine	C20H18ClN5	363.849	4 / 1	5.1	No
MLS000520884	C18H25N3O2S2	379.537	5 / 0	3.9	Yes
CHEMBL3218648	C28H30ClN3O2S	508.077	5 / 0	5.8	No
CHEMBL50722	C27H38N2O9	534.606	10 / 2	N/A	No
CHEMBL3646994	C29H34N4	438.619	3 / 1	6.8	No
CHEMBL3741776	C20H30N4O2	358.486	4 / 1	3.4	Yes
MLS000113318	C16H18N2O3S	318.391	5 / 1	2.8	Yes
CHEMBL24809	C22H25N3	331.463	2 / 0	4.3	Yes
AC1NI6MB	C19H23N3O2S	357.472	4 / 0	3.2	Yes
CHEMBL1171006	C20H12ClF4NO5S	489.822	10 / 2	5.1	No
CHEMBL1436510	C22H19NO5S	409.456	6 / 1	4.2	Yes
CHEMBL2030117	C16H18Cl2N2O2	341.232	3 / 1	4.2	Yes
SCHEMBL14466685	C27H30N4O4	474.561	6 / 4	2.3	Yes
MLS000094908	C15H17N5O2S	331.394	6 / 1	1.9	Yes
SCHEMBL1549396	C29H26N2O6	498.535	7 / 1	5.1	No
CHEMBL2170701	C50H68N10O6	905.158	8 / 9	4.7	No
MLS001174913	C17H18N2O4S	346.401	5 / 2	2.8	Yes
2-acetyl-5,5-dichloro-N-(2-methoxyphenyl)pent-4-enamide	C14H15Cl2NO3	316.178	3 / 1	3.7	Yes
CHEMBL1762707	C31H39Cl3N8O2	662.057	9 / 1	4.6	No
CHEMBL1271276	C21H28N4O2	368.481	4 / 1	1.3	Yes
CHEMBL603701	C23H22N2O5	406.438	6 / 2	2.8	Yes
2-hydroxy-N'-(4-methylphenyl)-2,2-bis[3-(trifluoromethyl)phenyl]acetohydrazide	C23H18F6N2O2	468.399	9 / 3	6.6	No
CHEMBL1202934	C17H27ClN2OS	342.926	3 / 1	N/A	N/A
CHEMBL317843	C38H50N10O6	742.882	8 / 7	1.0	No
AC1MG6WR	C18H29BrClNO2	406.789	3 / 2	N/A	N/A
MLS001110800	C18H24N2O4S3	428.58	7 / 0	4.1	Yes
CHEMBL268964	C13H12ClN5O2	305.722	4 / 2	2.2	Yes
2-amino-4-[(4-bromobenzyl)sulfanyl]-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile	C19H19BrN4S	415.353	5 / 2	5.4	No
NCGC00011561	C20H17N3O2	331.375	5 / 1	4.1	Yes
AC1O2HI3	C21H26N2O4S2	434.569	6 / 1	3.0	Yes
MLS001122981	C20H21BrN2O3S	449.363	4 / 1	2.9	Yes
MLS001142118	C26H29N3O6S	511.593	8 / 2	3.0	No
6088-51-3	C20H14O2S2	350.45	4 / 2	5.8	No
MLS000730667	C19H26ClN3O2	363.886	4 / 1	3.6	Yes
CHEMBL3975079	C20H23F3N4O4	440.423	10 / 1	3.4	Yes
CHEMBL399652	C35H35N5O2	557.698	5 / 2	5.9	No
CHEMBL129194	C26H20F3N5O	475.475	8 / 1	6.2	No
CHEMBL220386	C21H21FN6O5	456.434	10 / 4	1.3	Yes
CHEMBL151416	C29H36N2O	428.62	3 / 1	6.5	No
CHEMBL3696970	C20H21NO5S	387.45	6 / 2	2.3	Yes
CHEMBL315280	C27H21ClN2O7	520.922	8 / 2	5.3	No
AC1ND9AI	C19H18N2O2S	338.425	4 / 1	4.0	Yes
Oprea1_480237	C18H16N2O5S	372.395	6 / 2	3.3	Yes
CHEMBL23096	C28H28IN3S	565.517	4 / 0	N/A	No
[Glu3]PACAP38	C204H333N63O53S	4548.36	67 / 68	-17.8	No
CHEMBL1938943	C23H16F3N3O2	423.395	7 / 1	4.6	Yes
CHEMBL310866	C17H12Cl2N2	315.197	1 / 0	4.1	Yes
CHEMBL2369967	C70H85N17O16	1420.55	18 / 18	-2.5	No
CHEMBL2096721	C70H85N17O16	1420.55	18 / 19	-2.2	No
CHEMBL559013	C21H21N5O	359.433	4 / 1	1.7	Yes
MLS000673602	C20H20FN5O4S2	477.529	8 / 2	2.8	Yes
CHEMBL504349	C34H42FN5O4	603.739	6 / 3	4.3	No
CHEMBL1171886	C21H24ClN3O2	385.892	4 / 0	3.9	Yes
CHEMBL601457	C27H33N3O2S	463.64	5 / 0	5.1	No
CHEMBL595981	C25H32ClN3O5S	522.057	7 / 1	4.9	No
MLS001100648	C21H26N2O4	370.449	5 / 0	3.3	Yes
CCK-A Agonist 20	C37H36N4O4	600.719	4 / 1	6.4	No
SCHEMBL2237381	C21H24ClF3N2O2	428.88	7 / 3	2.9	Yes
CHEMBL129931	C18H23NO	269.388	2 / 1	4.1	Yes
5-(4,5-dimethyl-3-thienyl)-4-(1-phenylethyl)-4H-1,2,4-triazole-3-thiol	C16H17N3S2	315.453	3 / 1	4.0	Yes
N-[2-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-ethyl]-3,4-dimethyl-benzenesulfonamide	C14H20N4O2S	308.4	5 / 1	2.1	Yes
CHEMBL2371240	C44H65N15O11S2	1044.22	14 / 12	-4.4	No
CHEMBL200680	C27H27FN4O2	458.537	5 / 1	3.3	Yes
CHEMBL1362485	C26H29N5O2	443.551	5 / 2	2.8	Yes
CHEMBL372528	C29H31Cl2N5O3	568.499	4 / 3	4.7	No
CHEMBL1834895	C44H51N3O9	765.904	12 / 4	3.2	No
CHEMBL1834901	C44H51N3O9	765.904	12 / 4	3.2	No
NCGC00011842	C20H21N3O3	351.406	6 / 1	3.6	Yes
N-cyclohexyl-2-[4-(cyclohexylsulfamoyl)phenoxy]acetamide	C20H30N2O4S	394.53	5 / 2	3.8	Yes
6-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(3-hydroxypropyl)hexanamide	C21H24N2O4	368.433	4 / 2	2.1	Yes
AC1NKOA3	C25H24N4O3	428.492	4 / 2	3.5	Yes
SCHEMBL2344848	C35H41N7O2	591.76	5 / 5	3.7	No
MLS000674186	C14H14N2O2S	274.338	4 / 0	2.2	Yes
MLS001110611	C21H32N6OS	416.588	6 / 1	3.0	Yes
CHEMBL420678	C26H22N2O3	410.473	4 / 1	4.7	Yes
[4-(4-chlorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl][3-(trifluoromethyl)phenyl]methanone	C19H17ClF3NO	367.796	5 / 0	4.6	Yes
CHEMBL230253	C23H31NO	337.507	2 / 1	5.3	No
CHEMBL336251	C25H30F6N2O	488.518	9 / 0	6.0	No
CHEMBL1456724	C27H25N3O4	455.514	5 / 2	3.6	Yes
CHEMBL355289	C17H22BrN3	348.288	3 / 0	5.2	No
CHEMBL3278371	C48H75N15O14	1086.22	15 / 15	-4.1	No
CHEMBL1896635	C22H29N3O2	367.493	4 / 0	3.3	Yes
(2S)-3-{[(3-chloro-4-methyl-5-sulfophenyl)carbamoyl]amino}-2-(methylamino)propanoic acid	C12H16ClN3O6S	365.785	7 / 5	-2.4	Yes
CHEMBL313070	C24H26F6N2O	472.475	8 / 1	5.4	No
CHEMBL101072	C37H54N4O3	602.864	5 / 4	5.9	No
141872-46-0	C23H23N7O2	429.484	8 / 2	3.8	Yes
MLS001210350	C18H20N4O3	340.383	6 / 0	3.5	Yes
CHEMBL338639	C33H58N12O5	702.906	8 / 10	-0.6	No
SCHEMBL18547662	C37H33ClF3N3O2	644.135	7 / 1	6.3	No
CHEMBL2316265	C21H26N4O3	382.464	5 / 1	3.5	Yes
CHEMBL2011719	C19H20N4O2S	368.455	6 / 0	3.5	Yes
MLS000080860	C16H16O5S2	352.419	5 / 1	1.4	Yes
MLS001206870	C19H13NO7	367.313	7 / 0	3.8	Yes
CHEMBL75367	C32H38Cl2F6N4O4	727.57	13 / 1	6.0	No
CHEMBL75436	C32H38Cl2F6N4O4	727.57	13 / 1	6.0	No
SMR000201334	C23H18N2O5S	434.466	6 / 1	4.6	Yes
AC1LIE4S	C18H25N3S	315.479	2 / 1	4.1	Yes
BDBM233337	C31H32ClNO5	534.049	5 / 2	7.3	No
BDBM233338	C31H32ClNO5	534.049	5 / 2	7.3	No
1-(3,4-dimethoxy-2-methylphenyl)-2-(3,4-dimethoxyphenyl)ethanone	C19H22O5	330.38	5 / 0	3.5	Yes
4-({[5-(4-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile	C20H18N4S	346.452	4 / 0	4.3	Yes
CHEMBL195285	C22H28N2O4	384.476	5 / 2	0.9	Yes
ASN 04456313	C19H20N6O3S2	444.528	7 / 1	2.8	Yes
CHEMBL3104183	C27H34FN5O2	479.6	7 / 0	5.0	Yes
CHEMBL467578	C25H15BrClFNNaO3	534.741	5 / 0	N/A	No
CHEMBL2314291	C23H19ClN2O3	406.866	4 / 0	5.1	No
AC1M6GU5	C17H27NO5	325.405	5 / 1	1.9	Yes
CHEMBL273208	C20H20N2O2	320.392	4 / 1	3.7	Yes
AC1M4T7D	C19H15F3N4S	388.412	7 / 0	5.7	No
CHEMBL2205715	C18H24IN	381.301	1 / 1	5.3	No
CHEMBL3099950	C22H25ClFN3O4	449.907	6 / 3	2.7	Yes
MLS001149208	C19H16FNOS	325.401	3 / 0	4.6	Yes
CHEMBL255649	C20H16N4O3S	392.433	7 / 1	3.3	Yes
CHEMBL213752	C34H44N6O3	584.765	5 / 4	3.6	No
CHEMBL210009	C34H44N6O3	584.765	5 / 4	3.6	No
CHEMBL213956	C34H44N6O3	584.765	5 / 4	3.6	No
CHEMBL210011	C34H44N6O3	584.765	5 / 4	3.6	No
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methoxy-2-naphthamide	C25H18N2O3	394.43	4 / 1	5.5	No
CHEMBL91069	C26H29N3O5	463.534	5 / 2	3.9	Yes
AC1N3GHN	C20H20N2O3	336.391	3 / 2	3.4	Yes
CHEMBL551964	C27H25N5O2	451.53	7 / 0	4.3	Yes
CID 10072510	C27H25N5O2	451.53	7 / 0	4.3	Yes
CHEMBL327478	C29H33ClN2	445.047	2 / 0	6.4	No
MLS000766557	C29H25NO6	483.52	6 / 2	3.9	Yes
CHEMBL2381280	C25H19F3O5	456.417	8 / 1	5.0	Yes
4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide	C20H23N3O2S	369.483	4 / 2	3.3	Yes
ethyl 4-(cyclopropylamino)-1-ethyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate	C15H20N4O2	288.351	5 / 1	2.8	Yes
F2666-0021	C18H15FN2O2	310.328	3 / 1	2.3	Yes
CHEMBL1939014	C16H14N2O4	298.298	5 / 1	1.7	Yes
CHEMBL265501	C54H75N11O15S2	1182.38	18 / 17	-2.4	No
MLS000518625	C33H30FN3O3	535.619	4 / 1	5.8	No
CHEMBL566177	C25H18BrCl2FN4O5S	656.304	9 / 2	5.5	No
CHEMBL2374412	C19H24N6O4	400.439	9 / 5	1.6	Yes
SMR000243773	C22H23ClN2O5S2	495.005	7 / 2	4.4	Yes
AC1MKMXE	C22H25N3O	347.462	3 / 2	4.9	Yes
MLS001004780	C18H21Cl2NO2	354.271	3 / 1	3.9	Yes
AC1MGWH5	C20H22ClN3O2	371.865	3 / 1	2.7	Yes
CHEMBL604764	C21H25N5O4	411.462	8 / 4	2.3	Yes
CHEMBL2235589	C21H25N5O4	411.462	8 / 4	2.3	Yes
CHEMBL3954502	C25H29N3O4	435.524	6 / 2	3.4	Yes
847036-36-6	C23H23F3N2O4	448.442	9 / 1	3.3	Yes
MLS000556999	C18H21N3O	295.386	4 / 0	3.6	Yes
MLS000084601	C17H12ClN7S	381.842	6 / 0	3.7	Yes
CHEMBL143825	C23H27ClN2O	382.932	3 / 1	4.5	Yes
CHEMBL489412	C23H29ClN4O5	476.958	7 / 3	2.9	Yes
CHEMBL217400	C23H23FN2O4	410.445	6 / 1	3.2	Yes
SCHEMBL2027169	C25H26N6O	426.524	5 / 1	2.5	Yes
N-pyridin-3-yl-N'-(3,4,5-triethoxybenzoyl)thiourea	C19H23N3O4S	389.47	6 / 2	3.5	Yes
124864-27-3	C20H26FNO2	331.431	4 / 1	3.7	Yes
MLS001125329	C19H15BrN2O3S	431.304	4 / 1	4.0	Yes
CHEMBL39835	C14H11FN2O3S	306.311	6 / 2	2.2	Yes
CHEMBL398003	C23H31N3O3	397.519	4 / 3	0.8	Yes
SMR000623719	C29H29N5O5	527.581	9 / 1	2.6	No
CHEMBL206480	C17H24N4	284.407	4 / 1	3.2	Yes
2-(2-Ethylsulfanyl-pyridin-3-yl)-1H-benzoimidazole	C14H13N3S	255.339	3 / 1	3.4	Yes
AC1N0VTV	C19H22N2O3	326.396	4 / 1	2.6	Yes
MLS000704699	C19H23NO2	297.398	2 / 2	4.5	Yes
Maybridge1_007696	C12H14N4S	246.332	3 / 2	2.5	Yes
CHEMBL1689001	C25H31BrFN3O4	536.442	7 / 1	4.1	No
CHEMBL348312	C25H20ClF3N6O3	544.919	10 / 2	6.3	No
AC1MFT9L	C20H23NO2	309.409	2 / 1	4.7	Yes
CHEMBL1394899	C24H37N3O4	431.577	7 / 0	4.0	Yes
CHEMBL237313	C23H28BrN2O2+	444.393	2 / 0	5.1	No
ZINC00147887	C17H20N2O3S	332.418	4 / 2	2.9	Yes
SMR000023022	C19H24N2O5	360.41	5 / 0	0.8	Yes
AC1NAGR7	C24H23F3N2O3	444.454	6 / 1	4.6	Yes
CHEMBL481614	C25H22Cl2F2N2O4S	555.418	6 / 1	4.7	No
CHEMBL3974905	C11H13N	159.232	1 / 1	2.1	Yes
CHEMBL3912463	C11H13N	159.232	1 / 1	2.1	Yes
5-phenylpent-4-yn-2-amine	C11H13N	159.232	1 / 1	2.1	Yes
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-ethylhydrazinecarbothioamide	C9H14ClN5OS	275.755	3 / 3	1.2	Yes
CHEMBL1592400	C19H22N2O2	310.397	2 / 1	4.1	Yes
CHEMBL1076715	C32H40N6O3	556.711	8 / 0	4.8	No
CHEMBL3215641	C19H24Cl2N2O2S	415.373	5 / 5	N/A	N/A
CHEMBL144128	C28H38N6O2	490.652	6 / 4	2.3	Yes
CHEMBL2448125	C20H22ClN3O	355.866	3 / 0	2.6	Yes
CHEMBL2111767	C20H22ClN3O	355.866	3 / 0	2.6	Yes
CHEMBL326821	C20H22ClN3O	355.866	3 / 0	2.6	Yes
MLS002252873	C21H21N3O3S	395.477	5 / 1	3.1	Yes
CHEMBL322693	C27H35FN2O2	438.587	5 / 1	3.1	Yes
MLS000535573	C21H18N2O2S2	394.507	5 / 1	5.3	No
CHEMBL514574	C25H16ClF2NO3	451.854	6 / 1	6.3	No
MLS000679864	C14H10O4	242.23	4 / 0	2.3	Yes
CHEMBL3970177	C22H20FN3O2	377.419	4 / 1	3.4	Yes
ASN 05569839	C27H38N4O5	498.624	6 / 2	3.6	Yes
CHEMBL3655594	C18H13N5O2	331.335	6 / 1	1.9	Yes
MLS002156773	C23H20FN5O2S	449.504	8 / 0	3.3	Yes
CHEMBL3288129	C24H27ClN4O4S	503.014	7 / 1	3.4	No
CHEMBL1162205	C24H24FN4O9P	562.447	10 / 4	0.4	No
CHEMBL2204471	C22H16F3N3O3	427.383	7 / 1	3.4	Yes
2-Acetyl-3-(4-bromo-phenyl)-[1,4]naphthoquinone	C18H11BrO3	355.187	3 / 0	3.7	Yes
CHEMBL3114517	C21H17N3O	327.387	2 / 2	4.2	Yes
CHEMBL1775177	C22H28N6O5S	488.563	9 / 0	1.9	Yes
CHEMBL499689	C37H52N4O5	632.846	6 / 3	5.2	No
SMR000095640	C24H25N5O3S	463.556	6 / 1	3.5	Yes
CHEMBL117121	C16H10F3N3OS	349.331	7 / 1	3.6	Yes
CHEMBL1904464	C24H25ClN4O2S	469.0	5 / 1	5.1	No
5-ethyl-N'-[(2-methyl-1H-indol-3-yl)methylene]-3-thiophenecarbohydrazide	C17H17N3OS	311.403	3 / 2	3.9	Yes
CHEMBL596706	C19H25ClN2OS	364.932	3 / 0	4.9	Yes
CHEMBL134025	C16H22N4O	286.379	4 / 0	1.3	Yes
MLS000331038	C24H21NO3	371.436	4 / 2	4.9	Yes
MLS001110659	C23H24N2O2	360.457	2 / 1	4.5	Yes
CHEMBL3262366	C34H43NO4	529.721	5 / 2	5.8	No
butyl {3-[2-(diethylamino)ethyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}acetate	C19H30N4O2	346.475	4 / 1	3.0	Yes
MLS000774474	C17H14N2O3	294.31	4 / 1	3.0	Yes
CHEMBL256585	C32H34F3N3O5S	629.695	9 / 0	5.9	No
CHEMBL570400	C16H11BrClN3	360.639	3 / 1	5.2	No
CHEMBL317297	C30H34N2O2	454.614	4 / 1	5.6	No
CHEMBL61426	C24H23F3N2O2	428.455	6 / 0	5.3	No
CHEMBL176974	C22H17NO3	343.382	3 / 2	5.6	No
CHEMBL1369756	C20H23N3O	321.424	2 / 1	3.8	Yes
CHEMBL190551	C45H67N13O8	918.114	10 / 10	-0.2	No
CHEMBL1172272	C20H23Cl2N3O2	408.323	4 / 0	4.7	Yes
CHEMBL3968537	C21H20O4	336.387	4 / 1	4.6	Yes
SMR000021736	C27H34N4O3	462.594	6 / 1	4.4	Yes
CHEMBL1090186	C21H27N3O2	353.466	5 / 0	2.5	Yes
7-(5-bromo-2-fluorophenyl)-5-(5-bromothien-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine	C15H9Br2FN4S	456.131	5 / 1	5.3	No
MLS000324754	C18H9F6NO3	401.264	10 / 0	4.3	Yes
CHEMBL420876	C29H32N2	408.589	2 / 1	6.0	No
CHEMBL316842	C29H32N2	408.589	2 / 1	6.0	No
SCHEMBL1569723	C31H24Cl3NO6	612.884	6 / 2	7.7	No
N-(2,4-difluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide	C19H17F2N3O	341.362	4 / 1	4.1	Yes
CHEMBL307235	C23H28Cl2N2O3	451.388	4 / 0	4.5	Yes
CHEMBL70311	C23H28Cl2N2O3	451.388	4 / 0	4.5	Yes
CHEMBL210140	C22H23FN4O	378.451	5 / 1	4.6	Yes
SMR000147339	C13H10F3N3	265.239	6 / 1	3.4	Yes
SMR000153558	C24H22N4O3S2	478.585	7 / 1	4.3	Yes
CHEMBL3105385	C22H33N5O4S	463.597	6 / 3	3.0	Yes
CHEMBL522435	C26H17F3N4O4S	538.501	9 / 1	4.3	No
N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]piperidine-1-carbothioamide	C21H29N5S	383.558	4 / 1	3.5	Yes
CHEMBL294865	C36H60N2O4	584.886	6 / 2	7.4	No
SCHEMBL4379186	C17H21Cl3N2O2	391.717	3 / 1	N/A	N/A
N-(2-aminoethyl)-4-chlorobenzamide	C9H11ClN2O	198.65	2 / 2	0.7	Yes
MLS000325599	C20H16F3NO2S2	423.468	7 / 1	5.6	No
CHEMBL3899484	C24H32N4O3	424.545	5 / 2	3.4	Yes
CHEMBL2178747	C22H29N3O3S	415.552	6 / 1	3.6	Yes
CHEMBL1767416	C10H17N3O11P2	417.204	11 / 6	-4.1	No
CHEMBL213444	C28H25ClN6O	496.999	5 / 1	4.6	Yes
SCHEMBL15987910	C27H35N5O4	493.608	6 / 1	3.0	Yes
CHEMBL299164	C34H41N7O2	579.749	6 / 2	5.4	No
CHEMBL306218	C21H20N2O4	364.401	6 / 1	3.4	Yes
AC1NH6CN	C20H21ClN2O4	388.848	4 / 1	3.5	Yes
CHEMBL213491	C31H32Cl2N4O	547.524	4 / 1	6.5	No
MLS000580038	C24H26N4O8S2	562.612	10 / 2	3.0	No
CHEMBL188182	C16H16N2O2S	300.376	3 / 1	1.8	Yes
CHEMBL268938	C33H25F4N5O	583.591	7 / 1	6.5	No
CHEMBL604115	C23H21ClN2O	376.884	2 / 1	5.2	No
CHEMBL3758684	C23H30ClN3O2	415.962	3 / 2	4.9	Yes
1-({3-chloro-6-nitro-1-benzothien-2-yl}carbonyl)-3-methylpiperidine	C15H15ClN2O3S	338.806	4 / 0	4.5	Yes
SMR000130791	C23H24FN3O2S	425.522	5 / 0	3.3	Yes
MLS000119828	C18H21N3O3	327.384	4 / 1	2.5	Yes
SMR000064170	C23H21N5O2	399.454	4 / 2	2.5	Yes
3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one	C16H13F2NO2	289.282	4 / 0	3.2	Yes
AC1PO0TL	C19H20N6O3S	412.468	7 / 2	1.8	Yes
AC1NG5QX	C20H20N2O9S	464.445	10 / 1	1.7	Yes
SMR001275995	C21H22FN3O4	399.422	6 / 2	3.9	Yes
CHEMBL1643587	C28H37N3O3S2	527.742	7 / 1	5.6	No
CHEMBL1214659	C17H19BrF2N4O	413.267	5 / 0	2.7	Yes
CHEMBL333069	C29H33N3O	439.603	3 / 1	6.5	No
WIN-51708	C29H33N3O	439.603	3 / 1	6.5	No
SMR000253373	C31H33N3O4	511.622	5 / 1	5.7	No
AC1MJ5WT	C11H8N2O2	200.197	4 / 0	2.3	Yes
CHEMBL3613133	C25H19N5O2S2	485.58	9 / 1	5.1	No
AC1LY0JM	C12H12N4O4	276.252	6 / 2	-0.3	Yes
MLS001005662	C12H13Cl4N3S	373.117	3 / 2	N/A	N/A
MLS000094175	C17H18N2O2S3	378.523	6 / 1	4.4	Yes
MLS000040609	C17H20N4O	296.374	4 / 1	3.5	Yes
BAS 08768511	C18H17N3O3S	355.412	5 / 2	2.7	Yes
CHEMBL1173436	C22H24N4O2	376.46	3 / 2	2.9	Yes
Leukotriene C3	C30H49N3O9S	627.794	11 / 7	1.3	No
MLS003588096	C26H29F3N4O5	534.536	9 / 2	N/A	No
AC1NMPDC	C22H23N3O5S	441.502	6 / 1	2.5	Yes
1-{2-[2-(2,3-dimethylphenoxy)ethoxy]ethyl}piperazine	C18H28N2O6	368.43	8 / 3	N/A	N/A
CHEMBL76237	C19H22N2O3S	358.456	4 / 0	3.5	Yes
SMR000016668	C22H20N6O4	432.44	7 / 1	1.9	Yes
CHEMBL102825	C23H19NO5	389.407	6 / 1	3.4	Yes
MLS001125201	C21H16N4O	340.386	4 / 1	2.9	Yes
AC1LCNHI	C14H12ClFN4	290.726	6 / 3	N/A	N/A
CHEMBL554291	C23H25N3O5	423.469	6 / 1	2.5	Yes
MLS000518234	C23H24O6	396.439	6 / 0	4.2	Yes
CHEMBL1097065	C21H30N4O3	386.496	5 / 0	1.5	Yes
CHEMBL2413512	C21H22FN7O	407.453	7 / 0	2.9	Yes
CHEMBL3670630	C21H22FN7O	407.453	7 / 0	2.9	Yes
MLS000118627	C23H20N6O3S2	492.572	8 / 1	3.8	Yes
MLS001094991	C16H18N2O4S	334.39	5 / 1	1.9	Yes
2-(5-(2-methoxyphenyl)pyrimidin-4-yl)-5-((2-methylallyl)oxy)phenol	C21H20N2O3	348.402	5 / 1	4.3	Yes
CHEMBL2370378	C63H97N17O11	1268.58	14 / 14	0.8	No
3-CYANO-5-HYDROXYBENZOIC ACID	C8H5NO3	163.132	4 / 2	0.9	Yes
CHEMBL34239	C20H23N3O	321.424	3 / 1	2.8	Yes
CHEMBL1314411	C24H30N4OS	422.591	5 / 1	6.0	No
AC1N2RNR	C21H26BrNO3	420.347	3 / 0	3.7	Yes
AC1MDWOB	C21H28N2O	324.468	2 / 0	4.7	Yes
AC1M6QPG	C19H22N2O4	342.395	4 / 1	2.3	Yes
CHEMBL2037465	C8H6BrNO2S	260.105	3 / 2	2.7	Yes
CHEMBL1828896	C20H26ClN5O	387.912	5 / 0	5.2	No
CHEMBL265894	C56H78N16O10S	1167.4	14 / 13	1.5	No
MLS003545665	C29H24ClFN4O3	530.984	5 / 4	6.3	No
MLS000861254	C20H18Cl2N2O2	389.276	3 / 1	5.5	No