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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    1201 118 17 C24 H20 Sb InChI=1S/4C6H5.Sb/c4*1-2-
    4-6-5-3-1;/h4*1-5H;/q;;;;
    +1;
    SZOUUWBVOLRGQM-UHFFFAOYSA-N    		 c1c(cccc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccc
    cc4; c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)
    c4ccccc4    		 TETRAPHENYLANTIMONIUM ION
    1202 119 0 C24 H20 P InChI=1/C24H20P/c1-5-13-2
    1(14-6-1)25(22-15-7-2-8-1
    6-22,23-17-9-3-10-18-23)2
    4-19-11-4-12-20-24/h1-20H
    /q+1;
    USFPINLPPFWTJW-UHFFFAOYAM    		 c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4cccc
    c4; c1c(cccc1)[P+](c2ccccc2)(c3ccccc3)c4
    ccccc4    		 TETRAPHENYLPHOSPHONIUM ION
    1203 11A
    CHEMBL108030
    DB16857
    ZINC000001586297    		 6 C11 H22 O2 InChI=1S/C11H22O2/c1-2-3-
    4-5-6-7-8-9-10-11(12)13/h
    2-10H2,1H3,(H,12,13);
    ZDPHROOEEOARMN-UHFFFAOYSA-N    		 CCCCCCCCCCC(O)=O; CCCCCCCCCCC(=O)O; O=C(
    O)CCCCCCCCCC    		 UNDECANOIC ACID
    1204 11B
    ZINC000016052380    		 3 C23 H31 N4 O7 P InChI=1S/C23H31N4O7P/c1-2
    -3-5-13-19(27-23(30)33-15
    -16-9-6-4-7-10-16)35(31,3
    2)34-20(21(28)29)17-11-8-
    12-18(14-17)26-22(24)25/h
    4,6-12,14,19-20H,2-3,5,13
    ,15H2,1H3,(H,27,30)(H,28,
    29)(H,31,32)(H4,24,25,26)
    /t19-,20+/m1/s1;
    XFGOBDZHGXXQBF-UXHICEINSA-N    		 [H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(CC
    CCC)NC(=O)OCc2ccccc2)O; [H]/N=C(/N)\Nc1c
    ccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](CCC
    CC)NC(=O)OCc2ccccc2)O; CCCCC[C@H](NC(=O)
    OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2c
    ccc(NC(N)=N)c2; CCCCC[CH](NC(=O)OCc1cccc
    c1)[P](O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N
    )c2; O=C(OCc1ccccc1)NC(CCCCC)P(=O)(O)OC(
    c2cc(NC(=[N@H])N)ccc2)C(=O)O    		 (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
    1205 11C
    CHEMBL1169505
    ZINC000001678992    		 2 C6 H11 N O4 InChI=1S/C6H11NO4/c7-4(6(
    10)11)2-1-3-5(8)9/h4H,1-3
    ,7H2,(H,8,9)(H,10,11)/t4-
    /m1/s1;
    OYIFNHCXNCRBQI-SCSAIBSYSA-N    		 C(C[C@H](C(=O)O)N)CC(=O)O; O=C(O)C(N)CCC
    C(=O)O; C(CC(C(=O)O)N)CC(=O)O; N[C@H](CC
    CC(O)=O)C(O)=O; N[CH](CCCC(O)=O)C(O)=O    		 (2R)-2-aminohexanedioic acid;
    D-2-aminoadipate
    1206 11D
    ZINC000014982711    		 18 C23 H34 N2 O4 S InChI=1S/C23H34N2O4S/c1-2
    5(2)21-15-11-14-20-19(21)
    13-12-16-22(20)30(28,29)2
    4-18-10-8-6-4-3-5-7-9-17-
    23(26)27/h11-16,24H,3-10,
    17-18H2,1-2H3,(H,26,27);
    CEPGVMDMVJGHFQ-UHFFFAOYSA-N    		 O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc1
    2)N(C)C; CN(C)c1cccc2c1cccc2S(=O)(=O)NCC
    CCCCCCCCC(=O)O; CN(C)c1cccc2c1cccc2[S](=
    O)(=O)NCCCCCCCCCCC(O)=O    		 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid;
    11-(Dansylamino)undecanoic acid
    1207 11E 1 C10 H9 N3 O3 S InChI=1S/C10H9N3O3S/c11-1
    0-13-6-2-1-5(3-7(6)17-10)
    9(16)12-4-8(14)15/h1-3H,4
    H2,(H2,11,13)(H,12,16)(H,
    14,15);
    JTXHRLUPQXMVPR-UHFFFAOYSA-N    		 O=C(O)CNC(=O)c1ccc2nc(sc2c1)N; c1cc2c(cc
    1C(=O)NCC(=O)O)sc(n2)N; Nc1sc2cc(ccc2n1)
    C(=O)NCC(O)=O    		 N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine
    1208 11F
    CHEMBL573306
    DB06847
    ZINC000034633889    		 2 C22 H22 N4 O InChI=1S/C22H22N4O/c1-14(
    9-11-18-15(2)25-22(24)26-
    21(18)23)17-10-12-19(20(1
    3-17)27-3)16-7-5-4-6-8-16
    /h4-8,10,12-14H,1-3H3,(H4
    ,23,24,25,26)/t14-/m1/s1;
    YYCPXVRHQUEVAW-CQSZACIVSA-N    		 COc1cc(ccc1c2ccccc2)[CH](C)C#Cc3c(C)nc(N
    )nc3N; Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(c(c
    2)OC)c3ccccc3; Cc1c(c(nc(n1)N)N)C#C[C@@H
    ](C)c2ccc(c(c2)OC)c3ccccc3; COc1cc(ccc1c
    2ccccc2)[C@H](C)C#Cc3c(C)nc(N)nc3N; C(#C
    C(c2ccc(c1ccccc1)c(OC)c2)C)c3c(nc(nc3C)N
    )N    		 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine;
    2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine
    1209 11G
    ZINC000095921026    		 1 C14 H20 N4 O InChI=1S/C14H20N4O/c1-3-1
    1-14(19)17(2)12-8-15-9-16
    -13(12)18(11)10-6-4-5-7-1
    0/h8-11H,3-7H2,1-2H3/t11-
    /m1/s1;
    WQXIWGBBMQMEGH-LLVKDONJSA-N    		 CCC1C(=O)N(c2cncnc2N1C3CCCC3)C; CC[CH]1N
    (C2CCCC2)c3ncncc3N(C)C1=O; O=C1N(c3cncnc
    3N(C1CC)C2CCCC2)C; CC[C@@H]1C(=O)N(c2cnc
    nc2N1C3CCCC3)C; CC[C@H]1N(C2CCCC2)c3ncnc
    c3N(C)C1=O    		 (7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin-6(5H)-one
    1210 11H
    CHEMBL3747842
    ZINC000003964228    		 3 C14 H8 O8 S2 InChI=1S/C14H8O8S2/c15-13
    -9-3-1-7(23(17,18)19)5-11
    (9)14(16)10-4-2-8(6-12(10
    )13)24(20,21)22/h1-6H,(H,
    17,18,19)(H,20,21,22);
    MSSUFHMGCXOVBZ-UHFFFAOYSA-N    		 O=S(=O)(O)c3ccc2C(=O)c1c(ccc(c1)S(=O)(=O
    )O)C(=O)c2c3; c1cc2c(cc1S(=O)(=O)O)C(=O)
    c3ccc(cc3C2=O)S(=O)(=O)O; O[S](=O)(=O)c1
    ccc2C(=O)c3cc(ccc3C(=O)c2c1)[S](O)(=O)=O    		 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
    1211 11I 4 C25 H28 Cl N O4 InChI=1S/C25H28ClNO4/c1-1
    8-5-3-4-6-20(18)17-27-13-
    11-25(12-14-27,16-19-7-9-
    21(26)10-8-19)23(29)15-22
    (28)24(30)31-2/h3-10,15,2
    8H,11-14,16-17H2,1-2H3/b2
    2-15-;
    PZKMJGGFECCDNI-JCMHNJIXSA-N    		 Cc1ccccc1CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)
    C=C(C(=O)OC)O; COC(=O)C(O)=CC(=O)C1(CCN(
    CC1)Cc2ccccc2C)Cc3ccc(Cl)cc3; Cc1ccccc1C
    N2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O
    )OC)\O; COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)C
    c2ccccc2C)Cc3ccc(Cl)cc3    		 methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
    1212 11J
    ZINC000064746563    		 2 C19 H14 I N O InChI=1S/C19H14INO/c20-18
    -12-5-4-11-17(18)19(22)21
    -16-10-6-9-15(13-16)14-7-
    2-1-3-8-14/h1-13H,(H,21,2
    2);
    HKKUOXBTPBBQJA-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2)NC(=O)c3ccccc3I; Ic1
    ccccc1C(=O)Nc2cccc(c2)c3ccccc3    		 N-biphenyl-3-yl-2-iodobenzamide
    1213 11K
    CHEMBL323821
    ZINC000012354980    		 1 C20 H26 N4 O2 InChI=1S/C20H26N4O2/c25-2
    0(21-19-14-18(22-23-19)16
    -5-6-16)13-15-3-7-17(8-4-
    15)26-12-11-24-9-1-2-10-2
    4/h3-4,7-8,14,16H,1-2,5-6
    ,9-13H2,(H2,21,22,23,25);
    RBPFQBARVLHLER-UHFFFAOYSA-N    		 O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C
    4CC4; O=C(Nc1nnc(c1)C2CC2)Cc4ccc(OCCN3CC
    CC3)cc4; c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3C
    C3)OCCN4CCCC4    		 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
    1214 11M
    DB06848
    ZINC000039023028    		 4 C23 H24 N2 O2 S2 InChI=1S/C23H24N2O2S2/c1-
    28-22-17-5-3-2-4-16(17)20
    (29-22)21(26)25-10-8-23(9
    -11-25)14-27-19-7-6-15(13
    -24)12-18(19)23/h2-7,12H,
    8-11,13-14,24H2,1H3;
    VCUDZTCDUDDJGG-UHFFFAOYSA-N    		 CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c
    5ccccc15; CSc1c2ccccc2c(s1)C(=O)N3CCC4(C
    C3)COc5c4cc(cc5)CN; O=C(c1sc(SC)c2ccccc1
    2)N5CCC3(c4cc(ccc4OC3)CN)CC5    		 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
    1215 11N
    DB06849
    ZINC000039023241    		 4 C22 H24 N2 O2 InChI=1S/C22H24N2O2/c23-1
    5-18-6-8-20-19(14-18)22(1
    6-26-20)10-12-24(13-11-22
    )21(25)9-7-17-4-2-1-3-5-1
    7/h1-9,14H,10-13,15-16,23
    H2/b9-7+;
    RQWYWHUKHYFIPB-VQHVLOKHSA-N    		 NCc1ccc2OCC3(CCN(CC3)C(=O)C=Cc4ccccc4)c2
    c1; O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)\C=
    C\c4ccccc4; c1ccc(cc1)C=CC(=O)N2CCC3(CC2
    )COc4c3cc(cc4)CN; NCc1ccc2OCC3(CCN(CC3)C
    (=O)/C=C/c4ccccc4)c2c1    		 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine
    1216 11O
    ZINC000005973326    		 1 C18 H32 O4 InChI=1S/C18H32O4/c1-2-3-
    9-13-16-18(22-16)15(19)12
    -10-7-5-4-6-8-11-14-17(20
    )21/h10,12,15-16,18-19H,2
    -9,11,13-14H2,1H3,(H,20,2
    1)/b12-10-/t15-,16+,18+/m
    0/s1;
    UZCLYICSWADYGM-RXWDXHPSSA-N    		 CCCCC[C@H]1O[C@@H]1[C@@H](O)\C=C/CCCCCCC
    C(O)=O; CCCCCC1C(O1)C(C=CCCCCCCCC(=O)O)O
    ; CCCCC[C@@H]1[C@H](O1)[C@H](\C=C/CCCCCC
    CC(=O)O)O; CCCCC[CH]1O[CH]1[CH](O)C=CCCC
    CCCCC(O)=O; O=C(O)CCCCCCC/C=C\C(O)C1OC1C
    CCCC    		 (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID
    1217 11P
    ZINC000016052517    		 1 C9 H13 N O7 P2 InChI=1S/C9H13NO7P2/c11-9
    (18(12,13)14,19(15,16)17)
    8-2-1-6-3-4-10-5-7(6)8/h3
    -5,8,11H,1-2H2,(H2,12,13,
    14)(H2,15,16,17)/t8-/m1/s
    1;
    WBALRBOBYFLYPZ-MRVPVSSYSA-N    		 OC([CH]1CCc2ccncc12)([P](O)(O)=O)[P](O)(
    O)=O; OC([C@@H]1CCc2ccncc12)([P](O)(O)=O
    )[P](O)(O)=O; c1cncc2c1CCC2C(O)(P(=O)(O)
    O)P(=O)(O)O; c1cncc2c1CC[C@H]2C(O)(P(=O)
    (O)O)P(=O)(O)O; O=P(O)(O)C(O)(C2c1c(ccnc
    1)CC2)P(=O)(O)O    		 [(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)methylene]bis(phosphonic acid)
    1218 11Q
    ZINC000008699068    		 0 C12 H21 N O2 InChI=1S/C12H21NO2/c14-12
    (15)11-7-4-8-13(11)9-10-5
    -2-1-3-6-10/h10-11H,1-9H2
    ,(H,14,15)/t11-/m0/s1;
    XRYRJXQJSTWFDB-NSHDSACASA-N    		 O=C(O)C2N(CC1CCCCC1)CCC2; C1CCC(CC1)CN2C
    CCC2C(=O)O; C1CCC(CC1)CN2CCC[C@H]2C(=O)O
    ; OC(=O)[C@@H]1CCCN1CC2CCCCC2; OC(=O)[CH
    ]1CCCN1CC2CCCCC2    		 1-(cyclohexylmethyl)-L-proline
    1219 11R 1 C51 H75 N7 O Ru InChI=1S/C31H41N3O.C10H18
    N2.C10H16N2.Ru/c1-34(2)27
    -16-12-17-28(24-27)35-23-
    11-9-7-5-3-4-6-8-10-14-25
    -20-22-33-31-29(25)19-18-
    26-15-13-21-32-30(26)31;2
    *1-3-7-11-9(5-1)10-6-2-4-
    8-12-10;/h12-13,15-21,24,
    29H,3-11,14,22-23H2,1-2H3
    ;9-10H,1-8H2;1,5,9-10H,2-
    4,6-8H2;/q3*-2;+6/t;;9?,1
    0-;/m..0./s1;
    SFKGVLGUYUYVDK-LBBQGTRISA-N    		 CN(C)c1cccc(OCCCCCCCCCCCC2=CCN3C4=C5N(C=
    CC=C5C=C[CH]24)[Ru]367(N8CCCC[CH]8[CH]9C
    CCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)
    c1; CN(C)c1cccc(OCCCCCCCCCCCC2=CCN3C4=C5
    N(C=CC=C5C=C[C@@H]24)[Ru]367(N8CCCC[C@H]
    8[C@@H]9CCCCN69)N%10CCCC[C@H]%10[C@@H]%1
    1C=CCCN7%11)c1; CN(C)c1cccc(c1)OCCCCCCCC
    CCCC2=CCN3C4=C5C(=CC=CN5[Ru]367(N8CCCCC8
    C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=CC24; CN(
    C)c1cccc(c1)OCCCCCCCCCCCC1=CCN2C3=C4C(C=
    CC31)=CC=CN4[Ru]212(N3CCCCC3C3CCCCN31)N1
    CCC=CC1C1CCCCN12    		 RUTHENIUM WIRE, 11 CARBON LINKER;
    BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
    1220 11S
    CHEMBL555013
    ZINC000000157082    		 1 C8 H6 Cl N InChI=1S/C8H6ClN/c9-7-1-2
    -8-6(5-7)3-4-10-8/h1-5,10
    H;
    MYTGFBZJLDLWQG-UHFFFAOYSA-N    		 Clc1cc2c(cc1)ncc2; c1cc2c(cc[nH]2)cc1Cl;
    Clc1ccc2[nH]ccc2c1    		 5-chloro-1H-indole
    1221 11U
    DB06850
    ZINC000039035255    		 3 C21 H31 N5 O2 InChI=1S/C21H31N5O2/c22-2
    0(23)16-10-8-15(9-11-16)1
    3-25-21(28)18-7-4-12-26(1
    8)19(27)14-24-17-5-2-1-3-
    6-17/h8-11,17-18,24H,1-7,
    12-14H2,(H3,22,23)(H,25,2
    8)/t18-/m0/s1;
    RYKFVFFOIYLADT-SFHVURJKSA-N    		 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(
    =O)CNC3CCCCC3)\N; NC(=N)c1ccc(CNC(=O)[CH
    ]2CCCN2C(=O)CNC3CCCCC3)cc1; O=C(NCc1ccc(
    C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCC2)CCC3;
    c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCC3)
    C(=N)N; NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C
    (=O)CNC3CCCCC3)cc1    		 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide;
    (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
    1222 11V
    CHEMBL3393979
    ZINC000071316078    		 2 C25 H27 Cl N6 O S InChI=1S/C25H27ClN6OS/c26
    -22(19-7-3-1-4-8-19)18-32
    -24-21(17-27-32)23(28-20-
    9-5-2-6-10-20)29-25(30-24
    )34-16-13-31-11-14-33-15-
    12-31/h1-10,17,22H,11-16,
    18H2,(H,28,29,30)/t22-/m0
    /s1;
    VXPRLPJXOGZRAZ-QFIPXVFZSA-N    		 c1ccc(cc1)C(Cn2c3c(cn2)c(nc(n3)SCCN4CCOC
    C4)Nc5ccccc5)Cl; ClC(c1ccccc1)Cn4ncc3c(n
    c(SCCN2CCOCC2)nc34)Nc5ccccc5; c1ccc(cc1)
    [C@H](Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5
    ccccc5)Cl; Cl[CH](Cn1ncc2c(Nc3ccccc3)nc(
    SCCN4CCOCC4)nc12)c5ccccc5; Cl[C@@H](Cn1n
    cc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccc
    cc5    		 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    1223 11W
    ZINC000035090113    		 1 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c21-1
    8(20(26)27)13-15(19(24)25
    )6-4-5-14-9-11-17(12-10-1
    4)23-22-16-7-2-1-3-8-16/h
    1-5,7-12,15,18H,6,13,21H2
    ,(H,24,25)(H,26,27)/b5-4+
    ,23-22+/t15-,18+/m1/s1;
    MUSRDKYERZDIAD-MTDKYJNHSA-N    		 c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C[C@H](C[C
    @@H](C(=O)O)N)C(=O)O; N[CH](C[CH](CC=Cc1
    ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O; O=C(O
    )C(N)CC(C(=O)O)C/C=C/c2ccc(/N=N/c1ccccc1
    )cc2; N[C@@H](C[C@@H](C\C=C\c1ccc(cc1)N=
    Nc2ccccc2)C(O)=O)C(O)=O; c1ccc(cc1)N=Nc2
    ccc(cc2)C=CCC(CC(C(=O)O)N)C(=O)O    		 (4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid;
    trans-GluAzo
    1224 11X
    CHEMBL264669
    DB06851
    ZINC000000798246    		 3 C12 H12 N2 InChI=1S/C12H12N2/c1-2-6-
    12(7-3-1)14-10-11-5-4-8-1
    3-9-11/h1-9,14H,10H2;
    BJXLHKJBRORJJJ-UHFFFAOYSA-N    		 C(Nc1ccccc1)c2cccnc2; c1ccc(cc1)NCc2cccn
    c2; n1cccc(c1)CNc2ccccc2    		 N-(pyridin-3-ylmethyl)aniline;
    PHENYL-PYRIDIN-3-YLMETHYL-AMINE
    1225 11Y
    ZINC000098207910    		 2 C22 H13 Br Cl N O5 S InChI=1S/C22H13BrClNO5S/c
    23-12-8-16(31-10-12)18-17
    (19(26)11-4-2-1-3-5-11)20
    (27)21(28)25(18)13-6-7-15
    (24)14(9-13)22(29)30/h1-1
    0,18,27H,(H,29,30)/t18-/m
    0/s1;
    CERSDUPIILKAJP-SFHVURJKSA-N    		 c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cc(cs3)Br
    )c4ccc(c(c4)C(=O)O)Cl)O; OC(=O)c1cc(ccc1
    Cl)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O
    )c4ccccc4; Brc1cc(sc1)C3N(C(=O)C(O)=C3C(
    =O)c2ccccc2)c4cc(C(=O)O)c(Cl)cc4; c1ccc(
    cc1)C(=O)C2=C(C(=O)N([C@H]2c3cc(cs3)Br)c
    4ccc(c(c4)C(=O)O)Cl)O; OC(=O)c1cc(ccc1Cl
    )N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4c
    cccc4    		 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-chlorobenzoic acid
    1226 11Z 5 C17 H32 O2 InChI=1S/C17H32O2/c18-17(
    19)15-11-6-4-2-1-3-5-8-12
    -16-13-9-7-10-14-16/h16H,
    1-15H2,(H,18,19);
    WFTPSUGFEZHCGU-UHFFFAOYSA-N    		 O=C(O)CCCCCCCCCCC1CCCCC1; OC(=O)CCCCCCCC
    CCC1CCCCC1; C1CCC(CC1)CCCCCCCCCCC(=O)O    		 11-cyclohexylundecanoic acid
    1227 120
    DB04442    		 3 C13 H12 N5 O InChI=1S/C13H11N5O/c14-11
    (15)7-3-4-9-10(6-7)18-12(
    17-9)8-2-1-5-16-13(8)19/h
    1-6H,(H3,14,15)(H,16,19)(
    H,17,18)/p+1;
    PUOKYJMONGPAIM-UHFFFAOYSA-O    		 NC(=[NH2+])c1ccc2[nH]c(nc2c1)C3=CC=CNC3=
    O; c1cc2c(cc1C(=[NH2+])N)nc([nH]2)C3=CC=
    CNC3=O; O=C3NC=CC=C3c2nc1cc(ccc1n2)\C(=[
    NH2+])N    		 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
    1228 121 1 C13 H12 N5 O InChI=1S/C13H11N5O/c14-12
    (15)7-3-4-8-9(6-7)18-13(1
    7-8)11-10(19)2-1-5-16-11/
    h1-6,19H,(H3,14,15)(H,17,
    18)/p+1;
    FQCDQFDJHSXQKY-UHFFFAOYSA-O    		 Oc3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N; NC
    (=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3O; c1
    cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O    		 2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
    1229 122
    DB02287    		 2 C14 H13 N4 O InChI=1S/C14H12N4O/c15-13
    (16)8-5-6-10-11(7-8)18-14
    (17-10)9-3-1-2-4-12(9)19/
    h1-7,19H,(H3,15,16)(H,17,
    18)/p+1;
    URJKRCBBKTXOHS-UHFFFAOYSA-O    		 Oc3ccccc3c2nc1ccc(cc1n2)\C(=[NH2+])N; c1
    ccc(c(c1)c2[nH]c3cc(ccc3n2)C(=[NH2+])N)O
    ; NC(=[NH2+])c1ccc2nc([nH]c2c1)c3ccccc3O    		 2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
    1230 123
    DB01905    		 2 C15 H15 N4 O2 InChI=1S/C15H14N4O2/c1-21
    -9-3-5-13(20)10(7-9)15-18
    -11-4-2-8(14(16)17)6-12(1
    1)19-15/h2-7,20H,1H3,(H3,
    16,17)(H,18,19)/p+1;
    ZFCKHJJALHETHG-UHFFFAOYSA-O    		 COc1ccc(O)c(c1)c2[nH]c3ccc(cc3n2)C(N)=[N
    H2+]; COc1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=
    [NH2+])N)O; O(c3cc(c2nc1cc(ccc1n2)\C(=[N
    H2+])N)c(O)cc3)C    		 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
    1231 124
    DB02463    		 1 C15 H14 N3 O InChI=1S/C15H13N3O/c16-15
    (17)9-5-6-12-10(7-9)8-13(
    18-12)11-3-1-2-4-14(11)19
    /h1-8,18-19H,(H3,16,17)/p
    +1;
    JPGNPKIYCTXJPG-UHFFFAOYSA-O    		 c1ccc(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N
    )O; NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3ccccc
    3O; Oc3ccccc3c2cc1cc(ccc1n2)\C(=[NH2+])N    		 2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE
    1232 125
    ZINC000048015760    		 0 C12 H18 F N2 O9 P InChI=1S/C12H18FN2O9P/c1-
    6-4-15(12(18)14-10(6)17)1
    1-9(22-3-2-13)8(16)7(24-1
    1)5-23-25(19,20)21/h4,7-9
    ,11,16H,2-3,5H2,1H3,(H,14
    ,17,18)(H2,19,20,21)/t7-,
    8-,9-,11-/m1/s1;
    MUGZYWKCXQUUJO-TURQNECASA-N    		 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H
    ](O)[C@H]2OCCF)C(=O)NC1=O; CC1=CN(C(=O)N
    C1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCF; CC1=
    CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2
    OCCF)C(=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(
    C(O)C2OCCF)COP(=O)(O)O; CC1=CN(C(=O)NC1=
    O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O
    )O)O)OCCF    		 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
    1233 126
    ZINC000058631969    		 0 C17 H29 N2 O12 P InChI=1S/C17H29N2O12P/c1-
    11-9-19(17(22)18-15(11)21
    )16-14(13(20)12(31-16)10-
    30-32(23,24)25)29-8-7-28-
    6-5-27-4-3-26-2/h9,12-14,
    16,20H,3-8,10H2,1-2H3,(H,
    18,21,22)(H2,23,24,25)/t1
    2-,13-,14-,16-/m1/s1;
    ACTYZQFOUQVCOE-IXYNUQLISA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)OCCOCCOCCOC; COCCOC
    COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O
    )O[C@H]1N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)
    NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCOCCOCC
    OC; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCOCCO
    CCOC)COP(=O)(O)O; COCCOCCOCCO[CH]1[CH](O
    )[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)N
    C2=O    		 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHOSPHATE
    1234 127
    ZINC000048015766    		 0 C12 H20 N3 O10 P InChI=1S/C12H20N3O10P/c1-
    6-4-15(12(18)14-10(6)17)1
    1-9(22-2-3-23-13)8(16)7(2
    5-11)5-24-26(19,20)21/h4,
    7-9,11,16H,2-3,5,13H2,1H3
    ,(H,14,17,18)(H2,19,20,21
    )/t7-,8-,9-,11-/m1/s1;
    JDSWLJMCXJILRI-TURQNECASA-N    		 CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[
    CH]2OCCON)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)
    [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O
    )O)OCCON; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O
    CCON)COP(=O)(O)O; CC1=CN(C(=O)NC1=O)C2C(
    C(C(O2)COP(=O)(O)O)O)OCCON; CC1=CN([C@@H
    ]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OC
    CON)C(=O)NC1=O    		 2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
    1235 128
    DB02524
    ZINC000096900390    		 18 C16 H17 N8 O19 P3 InChI=1S/C16H17N8O19P3/c1
    7-13-10-14(19-4-18-13)21(
    5-20-10)15-12-11(7(39-15)
    3-38-45(34,35)43-46(36,37
    )42-44(31,32)33)40-16(41-
    12)8(23(27)28)1-6(22(25)2
    6)2-9(16)24(29)30/h1-2,4-
    5,7,11-12,15H,3H2,(H,25,2
    6)(H,34,35)(H,36,37)(H2,1
    7,18,19)(H2,31,32,33)/t7-
    ,11-,12-,15-/m1/s1;
    XFMMHXLUHKBKQE-UHEGPQQHSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)[CH]4O[C]5(O[CH]3
    4)C(=C[C](C=C5[N+]([O-])=O)=[N+](O)[O-])
    [N+]([O-])=O; c1nc(c2c(n1)n(cn2)C3C4C(C(
    O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4)
    C(=CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+]
    (=O)[O-])N; c1nc(c2c(n1)n(cn2)[C@H]3[C@H
    ]4[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(
    =O)(O)O)OC5(O4)C(=CC(=[N+](O)[O-])C=C5[N
    +](=O)[O-])[N+](=O)[O-])N; Nc1ncnc2n(cnc
    12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)[C@H]4O[C]5(O[C@@H]34)C(=C[
    C@@](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+](
    [O-])=O; P(=O)(O)(O)OP(=O)(O)OP(=O)(O)OC
    C1OC(C2C1OC3(O2)C(=C/C(C=C3[N+](=O)[O-])
    =[N+](/O)[O-])[N+](=O)[O-])n4cnc5c(N)ncn
    c45    		 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE
    1236 129
    DB03135    		 1 C3 H8 N O5 P InChI=1S/C3H8NO5P/c5-3-4(
    6)1-2-10(7,8)9/h3,6H,1-2H
    2,(H2,7,8,9);
    NBAIGNUEKZLOMI-UHFFFAOYSA-N    		 ON(CC[P](O)(O)=O)C=O; C(CP(=O)(O)O)N(C=O
    )O; O=P(O)(O)CCN(O)C=O    		 [2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID
    1237 12A
    ZINC000058660722    		 0 C16 H23 N6 O11 P S InChI=1S/C16H23N6O11PS/c1
    -5(23)7(14(26)27)18-15(28
    )19-11-8-12(21-16(20-11)3
    5-2)22(4-17-8)13-10(25)9(
    24)6(33-13)3-32-34(29,30)
    31/h4-7,9-10,13,23-25H,3H
    2,1-2H3,(H,26,27)(H2,29,3
    0,31)(H2,18,19,20,21,28)/
    t5-,6-,7+,9-,10-,13-/m1/s
    1;
    CVAJCPGRFVTHBT-DWVDDHQFSA-N    		 O=C(O)C(NC(=O)Nc3nc(SC)nc1c3ncn1C2OC(C(O
    )C2O)COP(=O)(O)O)C(O)C; CSc1nc(NC(=O)N[C
    @@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@
    H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1;
    CSc1nc(NC(=O)N[CH]([CH](C)O)C(O)=O)c2ncn
    ([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)
    c2n1; C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(
    nc(n1)SC)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(O)O)O)O)O; CC(C(C(=O)O)NC(=O
    )Nc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(=O
    )(O)O)O)O)O    		 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5'-MONOPHOSPHATE
    1238 12B
    CHEMBL217045
    ZINC000000162129    		 4 C11 H7 N O InChI=1S/C11H7NO/c13-11-8
    -5-1-3-7-4-2-6-9(12-11)10
    (7)8/h1-6H,(H,12,13);
    GPYLCFQEKPUWLD-UHFFFAOYSA-N    		 O=C1Nc2cccc3cccc1c23; c1cc2cccc3c2c(c1)C
    (=O)N3; O=C3c2cccc1cccc(c12)N3    		 BENZO[CD]INDOL-2(1H)-ONE
    1239 12C
    CHEMBL377312
    DB06852
    ZINC000033295958    		 1 C23 H22 Cl N5 O InChI=1S/C23H22ClN5O/c24-
    14-5-6-16-15(11-14)21(25-
    19-12-29-9-7-13(19)8-10-2
    9)20(23(30)28-16)22-26-17
    -3-1-2-4-18(17)27-22/h1-6
    ,11,13,19H,7-10,12H2,(H,2
    6,27)(H2,25,28,30)/t19-/m
    1/s1;
    MOVBBVMDHIRCTG-LJQANCHMSA-N    		 Clc1ccc2NC(=O)C(=C(N[C@@H]3CN4CCC3CC4)c2
    c1)c5[nH]c6ccccc6n5; Clc1ccc6c(c1)C(NC3C
    2CCN(CC2)C3)=C(c4nc5ccccc5n4)C(=O)N6; c1
    ccc2c(c1)[nH]c(n2)C3=C(c4cc(ccc4NC3=O)Cl
    )N[C@@H]5CN6CCC5CC6; c1ccc2c(c1)[nH]c(n2
    )C3=C(c4cc(ccc4NC3=O)Cl)NC5CN6CCC5CC6; C
    lc1ccc2NC(=O)C(=C(N[CH]3CN4CCC3CC4)c2c1)
    c5[nH]c6ccccc6n5    		 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
    1240 12D
    ZINC000195770735    		 2 C16 H16 N8 O16 P2 InChI=1S/C16H16N8O16P2/c1
    7-13-10-14(19-4-18-13)21(
    5-20-10)15-12-11(7(37-15)
    3-36-42(34,35)40-41(31,32
    )33)38-16(39-12)8(23(27)2
    8)1-6(22(25)26)2-9(16)24(
    29)30/h1-2,4-5,7-8,11-12,
    15H,3H2,(H,34,35)(H2,17,1
    8,19)(H2,31,32,33)/t7-,8-
    ,11-,12-,15-,16-/m1/s1;
    WYOHYTDXVJMKHS-BENPRDFYSA-N    		 [O-][N+](=O)C5=CC([N+]([O-])=O)=CC([N+](
    [O-])=O)C35OC4C(OC(n1c2ncnc(N)c2nc1)C4O3
    )COP(=O)(O)OP(=O)(O)O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(
    O)OP(=O)(O)O)O[C@@]5(O4)[C@@H](C=C(C=C5[
    N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N;
    Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)
    O[P](O)(O)=O)[CH]4O[C]5(O[CH]34)[CH](C=C
    (C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-]
    )=O; c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O
    )(O)OP(=O)(O)O)OC5(O4)C(C=C(C=C5[N+](=O)
    [O-])[N+](=O)[O-])[N+](=O)[O-])N; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[
    P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)[C@@H
    ](C=C(C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]
    ([O-])=O    		 2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl]adenosine 5'-(trihydrogen diphosphate)
    1241 12E
    ZINC000058632232    		 2 C13 H18 N4 O5 S InChI=1S/C13H18N4O5S/c18-
    6-8-9(19)10(20)11(21)12(2
    2-8)16-13(23)17-15-5-7-1-
    3-14-4-2-7/h1-5,8-12,18-2
    1H,6H2,(H2,16,17,23)/b15-
    5+/t8-,9-,10+,11-,12-/m1/
    s1;
    KHZWKRXKMLEULJ-XYUJZHSNSA-N    		 c1cnccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([
    C@@H]([C@H](O2)CO)O)O)O; OC[CH]1O[CH](NC
    (=S)NN=Cc2ccncc2)[CH](O)[CH](O)[CH]1O; O
    C[C@H]1O[C@@H](NC(=S)N/N=C/c2ccncc2)[C@H
    ](O)[C@@H](O)[C@@H]1O; S=C(NC1OC(C(O)C(O
    )C1O)CO)N/N=C/c2ccncc2; c1cnccc1C=NNC(=S
    )NC2C(C(C(C(O2)CO)O)O)O    		 N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucopyranosylamine;
    4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
    N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucosylamine;
    N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-D-glucosylamine;
    N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-glucosylamine
    1242 12F 1 C43 H48 F N9 O17 P2 InChI=1S/C43H48FN9O17P2/c
    1-20-11-26-27(12-21(20)2)
    53-31(56)13-24(23-9-6-10-
    25(44)36(23)66-15-22-7-4-
    3-5-8-22)43(53)40(49-42(6
    1)50-41(43)60)51(26)14-28
    (54)33(57)29(55)16-67-71(
    62,63)70-72(64,65)68-17-3
    0-34(58)35(59)39(69-30)52
    -19-48-32-37(45)46-18-47-
    38(32)52/h3-12,18-19,24,2
    8-31,33-35,39,54-59H,13-1
    7H2,1-2H3,(H,62,63)(H,64,
    65)(H2,45,46,47)(H,50,60,
    61)/t24-,28+,29-,30-,31-,
    33+,34-,35-,39-,43+/m1/s1;
    MHNGLOZRWDKFEV-BJXRDEIQSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]34[N@
    @]2[C@@H](C[C@@H]4c5cccc(c5OCc6ccccc6)F)
    O)C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P
    @@](=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7
    )n8cnc9c8ncnc9N)O)O)O)O)O; Cc1cc2N(C[CH]
    (O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)
    OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncn
    c45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c
    2cc1C)c8cccc(F)c8OCc9ccccc9; Cc1cc2c(cc1
    C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(
    =O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc
    7N)O)O)O)O)O)c8cccc(c8OCc9ccccc9)F)O; Cc
    1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@
    @H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C
    @]67[C@H](C[C@@H](O)N7c2cc1C)c8cccc(F)c8
    OCc9ccccc9    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3-[2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate;
    [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1-HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOXYPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]PTERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE
    1243 12G
    ZINC000013194577    		 2 C25 H17 Cl2 N O5 InChI=1S/C25H17Cl2NO5/c26
    -18-7-3-1-5-16(18)22-21(2
    3(31)17-6-2-4-8-19(17)27)
    24(32)25(33)28(22)15-11-9
    -14(10-12-15)13-20(29)30/
    h1-12,22,32H,13H2,(H,29,3
    0)/t22-/m0/s1;
    PDDRNBYLNRVKJE-QFIPXVFZSA-N    		 OC(=O)Cc1ccc(cc1)N2[C@@H](c3ccccc3Cl)C(=
    C(O)C2=O)C(=O)c4ccccc4Cl; c1ccc(c(c1)[C@
    H]2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)
    c4ccccc4Cl)Cl; c1ccc(c(c1)C2C(=C(C(=O)N2
    c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl;
    OC(=O)Cc1ccc(cc1)N2[CH](c3ccccc3Cl)C(=C(
    O)C2=O)C(=O)c4ccccc4Cl; Clc1ccccc1C(=O)C
    3=C(O)C(=O)N(c2ccc(cc2)CC(=O)O)C3c4ccccc
    4Cl    		 {4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
    1244 12H
    CHEMBL55068
    DB03704
    ZINC000001531061    		 5 C12 H24 O3 InChI=1S/C12H24O3/c13-11-
    9-7-5-3-1-2-4-6-8-10-12(1
    4)15/h13H,1-11H2,(H,14,15
    );
    ZDHCZVWCTKTBRY-UHFFFAOYSA-N    		 OCCCCCCCCCCCC(O)=O; O=C(O)CCCCCCCCCCCO;
    C(CCCCCC(=O)O)CCCCCO    		 12-HYDROXYDODECANOIC ACID
    1245 12I
    CHEMBL506969    		 2 C13 H16 N4 InChI=1S/C13H16N4/c1-16-6
    -8-17(9-7-16)13-11-4-2-3-
    5-12(11)14-10-15-13/h2-5,
    10H,6-9H2,1H3;
    RDYFSMILBPHDCN-UHFFFAOYSA-N    		 n2c(N1CCN(C)CC1)c3ccccc3nc2; CN1CCN(CC1)
    c2ncnc3ccccc23; CN1CCN(CC1)c2c3ccccc3ncn
    2    		 4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE
    1246 12J
    ZINC000014796278    		 8 C16 H16 I N O2 InChI=1S/C16H16INO2/c1-11
    (2)20-13-7-5-6-12(10-13)1
    8-16(19)14-8-3-4-9-15(14)
    17/h3-11H,1-2H3,(H,18,19);
    NBAUMFNNRDRNGY-UHFFFAOYSA-N    		 CC(C)Oc1cccc(c1)NC(=O)c2ccccc2I; CC(C)Oc
    1cccc(NC(=O)c2ccccc2I)c1    		 2-iodo-N-[3-(1-methylethoxy)phenyl]benzamide;
    2-Iodo-N-(3-isopropoxyphenyl)benzamide
    1247 12K
    ZINC000082227638    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-8(9-
    7(10)11)5-3-2-4-6-8/h9H,2
    -6H2,1H3,(H,10,11);
    SZIUEGFGVMDZLJ-UHFFFAOYSA-N    		 CC1(CCCCC1)NC(=O)O; CC1(CCCCC1)NC(O)=O;
    O=C(O)NC1(CCCCC1)C    		 (1-methylcyclohexyl)carbamic acid
    1248 12L
    ZINC000085224122    		 0 C8 H13 N O2 InChI=1S/C8H13NO2/c1-8(2)
    4-3-9-6(5(4)8)7(10)11/h4-
    6,9H,3H2,1-2H3,(H,10,11)/
    t4-,5-,6-/m0/s1;
    SSKYNJZREFFALT-ZLUOBGJFSA-N    		 O=C(O)C1NCC2C1C2(C)C; CC1(C2C1C(NC2)C(=O
    )O)C; CC1(C)[CH]2CN[CH]([CH]12)C(O)=O; C
    C1([C@@H]2[C@H]1[C@H](NC2)C(=O)O)C; CC1(
    C)[C@H]2CN[C@@H]([C@@H]12)C(O)=O    		 (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
    1249 12M
    CHEMBL386156
    ZINC000002506781    		 6 C9 H12 O InChI=1S/C9H12O/c1-2-8-5-
    3-4-6-9(8)7-10/h3-6,10H,2
    ,7H2,1H3;
    SBUIQTMDIOLKAL-UHFFFAOYSA-N    		 CCc1ccccc1CO; OCc1ccccc1CC (2-ETHYLPHENYL)METHANOL
    1250 12N
    ZINC000098207911    		 0 C8 H15 N O3 InChI=1S/C8H15NO3/c9-6(7(
    10)8(11)12)4-5-2-1-3-5/h5
    -7,10H,1-4,9H2,(H,11,12)/
    t6-,7+/m0/s1;
    GKGGRKROASKKFG-NKWVEPMBSA-N    		 C1CC(C1)C[C@@H]([C@H](C(=O)O)O)N; O=C(O)
    C(O)C(N)CC1CCC1; N[C@@H](CC1CCC1)[C@@H](
    O)C(O)=O; C1CC(C1)CC(C(C(=O)O)O)N; N[CH]
    (CC1CCC1)[CH](O)C(O)=O    		 (2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid
    1251 12O
    CHEMBL2381966
    ZINC000095872205    		 1 C26 H26 N2 O5 InChI=1S/C26H26N2O5/c29-2
    3(20-11-5-6-12-21(20)26(3
    2)33)27-14-13-16-7-1-2-8-
    17(16)22(27)15-28-24(30)1
    8-9-3-4-10-19(18)25(28)31
    /h1-4,7-10,20-22H,5-6,11-
    15H2,(H,32,33)/t20-,21-,2
    2-/m1/s1;
    LNENLABLFGGAFF-YPAWHYETSA-N    		 c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C(
    =O)C5CCCCC5C(=O)O; OC(=O)[CH]1CCCC[CH]1C
    (=O)N2CCc3ccccc3[CH]2CN4C(=O)c5ccccc5C4=
    O; O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)
    CN4C(=O)c3ccccc3C4=O; c1ccc2c(c1)CCN([C@
    @H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCC
    C[C@H]5C(=O)O; OC(=O)[C@@H]1CCCC[C@H]1C(
    =O)N2CCc3ccccc3[C@H]2CN4C(=O)c5ccccc5C4=
    O    		 (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
    1252 12P
    ZINC000016051517    		 0 C24 H50 O13 InChI=1S/C24H50O13/c25-1-
    3-27-5-7-29-9-11-31-13-15
    -33-17-19-35-21-23-37-24-
    22-36-20-18-34-16-14-32-1
    2-10-30-8-6-28-4-2-26/h25
    -26H,1-24H2;
    WRZXKWFJEFFURH-UHFFFAOYSA-N    		 O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO;
    C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
    ; OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO    		 DODECAETHYLENE GLYCOL;
    POLYETHYLENE GLYCOL PEG400
    1253 12Q
    CHEMBL216146
    DB04580
    ZINC000000336851    		 10 C10 H9 N O InChI=1S/C10H9NO/c1-11-9-
    5-3-2-4-8(9)6-7-10(11)12/
    h2-7H,1H3;
    QYEMNJMSULGQRD-UHFFFAOYSA-N    		 CN1c2ccccc2C=CC1=O; CN1C(=O)C=Cc2ccccc12
    ; O=C2C=Cc1c(cccc1)N2C    		 1-METHYLQUINOLIN-2(1H)-ONE;
    1-METHYL-2-QUINOLONE
    1254 12R
    CHEMBL2323558
    ZINC000095583179    		 2 C11 H10 N6 InChI=1S/C11H10N6/c1-2-4-
    8(5-3-1)15-17-11-9-6-14-1
    6-10(9)12-7-13-11/h1-7,15
    H,(H2,12,13,14,16,17);
    TUVLUZBAHCXFSC-UHFFFAOYSA-N    		 c1ccc(cc1)NNc2c3cn[nH]c3ncn2; n1c3c(c(nc
    1)NNc2ccccc2)cnn3; N(Nc1ncnc2[nH]ncc12)c
    3ccccc3    		 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine
    1255 12S
    CHEMBL2326358
    ZINC000095581143    		 4 C25 H33 N5 InChI=1S/C25H33N5/c1-17-1
    0-22(29-24(27)12-17)7-5-2
    0-14-19(4-3-9-26)15-21(16
    -20)6-8-23-11-18(2)13-25(
    28)30-23/h10-16H,3-9,26H2
    ,1-2H3,(H2,27,29)(H2,28,3
    0);
    TUMIYXWSFLIVFR-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)
    n3)c2)c1; Cc1cc(nc(c1)N)CCc2cc(cc(c2)CCc
    3cc(cc(n3)N)C)CCCN; n1c(N)cc(cc1CCc2cc(c
    c(c2)CCCN)CCc3nc(N)cc(c3)C)C    		 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
    1256 12T
    ZINC000000389863    		 1 C8 H7 N O4 InChI=1S/C8H7NO4/c9-6-3-4
    (7(10)11)1-2-5(6)8(12)13/
    h1-3H,9H2,(H,10,11)(H,12,
    13);
    GPNNOCMCNFXRAO-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)O)N)C(=O)O; O=C(O)c1cc(N)
    c(C(=O)O)cc1; Nc1cc(ccc1C(O)=O)C(O)=O    		 2-aminobenzene-1,4-dicarboxylic acid
    1257 12U
    DB06853
    ZINC000039024438    		 3 C22 H33 N5 O2 InChI=1S/C22H33N5O2/c23-2
    1(24)17-11-9-16(10-12-17)
    14-26-22(29)19-8-5-13-27(
    19)20(28)15-25-18-6-3-1-2
    -4-7-18/h9-12,18-19,25H,1
    -8,13-15H2,(H3,23,24)(H,2
    6,29)/t19-/m0/s1;
    BYTJPDBCLWUEBU-IBGZPJMESA-N    		 c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCC3)
    C(=N)N; O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C
    (=O)CNC2CCCCCC2)CCC3; [H]/N=C(/c1ccc(cc1
    )CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCC3)\N;
    NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3C
    CCCCC3)cc1; NC(=N)c1ccc(CNC(=O)[C@@H]2CC
    CN2C(=O)CNC3CCCCCC3)cc1    		 N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide;
    (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)ethanoyl]pyrrolidine-2-carboxamide
    1258 12V
    CHEMBL3596221
    ZINC000098207912    		 27 C17 H27 N3 O16 P2 S InChI=1S/C17H27N3O16P2S/c
    1-6(22)18-10-13(26)12(25)
    8(4-21)39-16(10)35-38(31,
    32)36-37(29,30)33-5-7-11(
    24)14(27)15(34-7)20-3-2-9
    (23)19-17(20)28/h2-3,7-8,
    10-16,21,24-27H,4-5H2,1H3
    ,(H,18,22)(H,29,30)(H,31,
    32)(H,19,23,28)/t7-,8-,10
    -,11-,12-,13-,14-,15-,16+
    /m1/s1;
    JPRVHSQHWXZSNC-UBDZBXRQSA-N    		 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](S[C@@H]
    1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](
    [C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O; O=
    P(OC1SC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O
    )OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O; CC(=O)N
    [CH]1[CH](O)[CH](O)[CH](CO)S[CH]1O[P](O)
    (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2
    O)N3C=CC(=O)NC3=O; CC(=O)NC1C(C(C(SC1OP(
    =O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC
    3=O)O)O)CO)O)O; CC(=O)N[C@@H]1[C@@H](O)[
    C@H](O)[C@@H](CO)S[C@@H]1O[P](O)(=O)O[P]
    (O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N
    3C=CC(=O)NC3=O    		 (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    URIDINE DIPHOSPHO-5-THIO-N-ACETYLGLUCOSAMINE
    1259 12W
    ZINC000034850006    		 0 C6 H10 O3 InChI=1S/C6H10O3/c7-6(8)9
    -5-3-1-2-4-5/h5H,1-4H2,(H
    ,7,8);
    AVOZEJJQAGFSRD-UHFFFAOYSA-N    		 O=C(O)OC1CCCC1; OC(=O)OC1CCCC1; C1CCC(C1
    )OC(=O)O    		 cyclopentyl hydrogen carbonate
    1260 12X
    ZINC000098207913    		 0 C22 H23 Br N4 O5 S InChI=1S/C22H23BrN4O5S/c1
    -10(2)20(28)27-22-26-15(9
    -33-22)13-7-17(32-11-6-14
    (21(29)30)24-8-11)12-4-5-
    16(31-3)18(23)19(12)25-13
    /h4-5,7,9-11,14,24H,6,8H2
    ,1-3H3,(H,29,30)(H,26,27,
    28)/t11-,14+/m1/s1;
    QSUXZKXMOTVMGR-RISCZKNCSA-N    		 CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br
    )OC)O[C@@H]4C[C@H](NC4)C(=O)O; COc1ccc2c
    (O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc2c1Br)c4
    csc(NC(=O)C(C)C)n4; CC(C)C(=O)Nc1nc(cs1)
    c2cc(c3ccc(c(c3n2)Br)OC)OC4CC(NC4)C(=O)O
    ; O=C(Nc4nc(c2nc3c(c(OC1CC(C(=O)O)NC1)c2
    )ccc(OC)c3Br)cs4)C(C)C; COc1ccc2c(O[CH]3
    CN[CH](C3)C(O)=O)cc(nc2c1Br)c4csc(NC(=O)
    C(C)C)n4    		 (4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
    1261 12Y
    ZINC000098207914    		 0 C22 H24 N4 O5 S InChI=1S/C22H24N4O5S/c1-1
    1(2)20(27)26-22-25-18(10-
    32-22)16-8-19(31-13-7-17(
    21(28)29)23-9-13)14-5-4-1
    2(30-3)6-15(14)24-16/h4-6
    ,8,10-11,13,17,23H,7,9H2,
    1-3H3,(H,28,29)(H,25,26,2
    7)/t13-,17+/m1/s1;
    IKWNXRAYNMPEFW-DYVFJYSZSA-N    		 COc1ccc2c(O[CH]3CN[CH](C3)C(O)=O)cc(nc2c
    1)c4csc(NC(=O)C(C)C)n4; CC(C)C(=O)Nc1nc(
    cs1)c2cc(c3ccc(cc3n2)OC)O[C@@H]4C[C@H](N
    C4)C(=O)O; COc1ccc2c(O[C@H]3CN[C@@H](C3)
    C(O)=O)cc(nc2c1)c4csc(NC(=O)C(C)C)n4; CC
    (C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)OC
    4CC(NC4)C(=O)O; O=C(Nc4nc(c2nc3c(c(OC1CC
    (C(=O)O)NC1)c2)ccc(OC)c3)cs4)C(C)C    		 (4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
    1262 12Z
    CHEMBL2377829
    ZINC000095920778    		 1 C15 H18 N4 O S InChI=1S/C15H18N4OS/c16-1
    4-13(12(20)10-5-4-8-17-9-
    10)21-15(19-14)18-11-6-2-
    1-3-7-11/h4-5,8-9,11H,1-3
    ,6-7,16H2,(H,18,19);
    GAZJAWWHSQBFHM-UHFFFAOYSA-N    		 c1cc(cnc1)C(=O)c2c(nc(s2)NC3CCCCC3)N; Nc
    1nc(NC2CCCCC2)sc1C(=O)c3cccnc3; O=C(c1sc
    (nc1N)NC2CCCCC2)c3cccnc3    		 [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
    1263 130
    CHEMBL327715
    DB01725
    ZINC000002047577    		 3 C20 H16 N4 O InChI=1S/C20H16N4O/c21-19
    (22)13-9-10-16-17(11-13)2
    4-20(23-16)15-8-4-7-14(18
    (15)25)12-5-2-1-3-6-12/h1
    -11,25H,(H3,21,22)(H,23,2
    4);
    LMGQGPVCSYOMNS-UHFFFAOYSA-N    		 NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)c4ccc
    cc4; [H]N=C(c1ccc2c(c1)nc([nH]2)c3cccc(c
    3O)c4ccccc4)N; Oc4c(c1ccccc1)cccc4c3nc2c
    c(ccc2n3)C(=[N@H])N; [H]/N=C(\c1ccc2c(c1
    )nc([nH]2)c3cccc(c3O)c4ccccc4)/N    		 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
    1264 132
    DB03865    		 4 C21 H17 Cl N3 O InChI=1S/C21H16ClN3O/c22-
    17-11-18-13(9-16(17)21(23
    )24)10-19(25-18)15-8-4-7-
    14(20(15)26)12-5-2-1-3-6-
    12/h1-11,25-26H,(H3,23,24
    )/p+1;
    FEKRWNWZMOSVBX-UHFFFAOYSA-O    		 Clc1c(cc2c(c1)nc(c2)c4cccc(c3ccccc3)c4O)
    \C(=[NH2+])N; c1ccc(cc1)c2cccc(c2O)c3cc4
    cc(c(cc4[nH]3)Cl)C(=[NH2+])N; NC(=[NH2+]
    )c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4    		 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE
    1265 133
    CHEMBL62836
    DB06855
    ZINC000005882036    		 1 C18 H19 F N4 O2 InChI=1S/C18H19FN4O2/c1-9
    (2)8-25-15-5-3-4-10(16(15
    )24)18-22-13-6-11(17(20)2
    1)12(19)7-14(13)23-18/h3-
    7,9,24H,8H2,1-2H3,(H3,20,
    21)(H,22,23);
    NSUDDASMRZSVON-UHFFFAOYSA-N    		 [H]N=C(c1cc2c(cc1F)[nH]c(n2)c3cccc(c3O)O
    CC(C)C)N; CC(C)COc1cccc(c1O)c2[nH]c3cc(F
    )c(cc3n2)C(N)=N; [H]/N=C(\c1cc2c(cc1F)[n
    H]c(n2)c3cccc(c3O)OCC(C)C)/N; Fc3cc1c(nc
    (n1)c2cccc(OCC(C)C)c2O)cc3C(=[N@H])N    		 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
    1266 134
    DB06856
    ZINC000006494961    		 1 C22 H24 F N3 O2 InChI=1S/C22H24FN3O2/c1-1
    2-5-2-3-7-19(12)28-20-8-4
    -6-14(21(20)27)18-10-13-9
    -15(22(24)25)16(23)11-17(
    13)26-18/h4,6,8-12,19,26-
    27H,2-3,5,7H2,1H3,(H3,24,
    25)/t12-,19-/m0/s1;
    HUYQYLFFFNSAAX-BUXKBTBVSA-N    		 [H]N=C(c1cc2cc([nH]c2cc1F)c3cccc(c3O)OC4
    CCCCC4C)N; Fc1c(cc2c(c1)nc(c2)c4cccc(OC3
    CCCCC3C)c4O)C(=[N@H])N; [H]/N=C(\c1cc2cc
    ([nH]c2cc1F)c3cccc(c3O)O[C@H]4CCCC[C@@H]
    4C)/N; C[C@H]1CCCC[C@@H]1Oc2cccc(c2O)c3[
    nH]c4cc(F)c(cc4c3)C(N)=N; C[CH]1CCCC[CH]
    1Oc2cccc(c2O)c3[nH]c4cc(F)c(cc4c3)C(N)=N    		 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE
    1267 135
    CHEMBL64708
    ZINC000003591050    		 3 C14 H13 N3 O2 InChI=1S/C14H13N3O2/c15-1
    3(16)9-5-7-10(8-6-9)17-14
    (19)11-3-1-2-4-12(11)18/h
    1-8,18H,(H3,15,16)(H,17,1
    9);
    MYHDBRFFPZXDMX-UHFFFAOYSA-N    		 [H]N=C(c1ccc(cc1)NC(=O)c2ccccc2O)N; [H]/
    N=C(\c1ccc(cc1)NC(=O)c2ccccc2O)/N; NC(=N
    )c1ccc(NC(=O)c2ccccc2O)cc1; O=C(c1ccccc1
    O)Nc2ccc(C(=[N@H])N)cc2    		 N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE
    1268 136
    CHEMBL62897
    DB06857
    ZINC000003591047    		 1 C15 H13 Cl I N3 O2 InChI=1S/C15H13ClIN3O2/c1
    -7-4-10(13(21)12(17)5-7)1
    5(22)20-8-2-3-9(14(18)19)
    11(16)6-8/h2-6,21H,1H3,(H
    3,18,19)(H,20,22);
    QKGFTDAISIBIBV-UHFFFAOYSA-N    		 [H]N=C(c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C
    )N; Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)
    c(Cl)c2; [H]/N=C(\c1ccc(cc1Cl)NC(=O)c2cc
    (cc(c2O)I)C)/N; Clc1cc(ccc1C(=[N@H])N)NC
    (=O)c2cc(cc(I)c2O)C    		 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE
    1269 137
    DB03543
    ZINC000002047810    		 19 C12 H18 N O9 P InChI=1S/C12H18NO9P/c14-9
    (11(16)10(15)6-22-23(19,2
    0)21)5-13-8-4-2-1-3-7(8)1
    2(17)18/h1-4,9-11,13-16H,
    5-6H2,(H,17,18)(H2,19,20,
    21)/t9-,10-,11+/m1/s1;
    AULMJMUNCOBRHC-MXWKQRLJSA-N    		 O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O;
    c1ccc(c(c1)C(=O)O)NC[C@H]([C@@H]([C@@H]
    (COP(=O)(O)O)O)O)O; O[C@H](CNc1ccccc1C(O
    )=O)[C@H](O)[C@H](O)CO[P](O)(O)=O; O[CH]
    (CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O)
    (O)=O; c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O)
    (O)O)O)O)O    		 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHATE
    1270 138
    DB02794
    ZINC000098207915    		 4 C30 H37 N6 O15 P InChI=1S/C30H37N6O15P/c31
    -29-34-18-6-1-14(9-17(18)
    26(43)36-29)10-30(46,16-4
    -2-15(3-5-16)25(42)33-19(
    28(44)45)7-8-22(38)39)13-
    32-11-21(37)35-27-24(41)2
    3(40)20(51-27)12-50-52(47
    ,48)49/h1-6,9,19-20,23-24
    ,27,32,40-41,46H,7-8,10-1
    3H2,(H,33,42)(H,35,37)(H,
    38,39)(H,44,45)(H2,47,48,
    49)(H3,31,34,36,43)/t19-,
    20+,23+,24+,27+,30+/m0/s1;
    QZUCAWXKEZPFBV-PRICPSHJSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C
    @@](Cc2ccc3c(c2)c(nc(n3)N)O)(CNCC(=O)N[C
    @H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O
    )O)O; Nc1nc(O)c2cc(C[C](O)(CNCC(=O)N[CH]
    3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c4ccc
    (cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1;
    c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)C(Cc2cc
    c3c(c2)c(nc(n3)N)O)(CNCC(=O)NC4C(C(C(O4)
    COP(=O)(O)O)O)O)O; O=C(NC1OC(C(O)C1O)COP
    (=O)(O)O)CNCC(O)(c2ccc(C(=O)NC(C(=O)O)CC
    C(=O)O)cc2)Cc4cc3c(O)nc(nc3cc4)N; Nc1nc(
    O)c2cc(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@H](
    CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccc(cc4
    )C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1    		 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE
    1271 139
    ZINC000058661292    		 1 C19 H25 N7 O14 P2 InChI=1S/C19H25N7O14P2/c2
    0-16-13-17(22-6-21-16)26(
    7-23-13)18-15(30)14(29)10
    (38-18)5-36-41(32,33)40-4
    2(34,35)39-8-3-12(37-9(8)
    4-27)25-2-1-11(28)24-19(2
    5)31/h1-2,6-10,12,14-15,1
    8,27,29-30H,3-5H2,(H,32,3
    3)(H,34,35)(H2,20,21,22)(
    H,24,28,31)/t8-,9+,10+,12
    +,14+,15+,18+/m0/s1;
    NGHFJGUDQJTSRY-LNAOLWRRSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)O[CH]4C[CH](O[CH]4CO)N5C=CC(=O
    )NC5=O)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)
    C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4CC(OC4C
    O)N5C=CC(=O)NC5=O)O)O)N; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](
    =O)(O)O[P@@](=O)(O)O[C@H]4C[C@@H](O[C@@H
    ]4CO)N5C=CC(=O)NC5=O)O)O)N; O=C1C=CN(C(=
    O)N1)C5OC(CO)C(OP(=O)(O)OP(=O)(O)OCC4OC(
    n3cnc2c(ncnc23)N)C(O)C4O)C5; Nc1ncnc2n(c
    nc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)
    (=O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=O)
    NC5=O)[C@@H](O)[C@H]3O    		 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH 2'-DEOXYURIDINE
    1272 13A
    CHEMBL485481
    ZINC000014979157    		 2 C9 H12 N4 O7 S InChI=1S/C9H12N4O7S/c14-1
    -3-5(15)6(16)9(20-3)13-2-
    10-4-7(13)11-21(18,19)12-
    8(4)17/h2-3,5-6,9,11,14-1
    6H,1H2,(H,12,17)/t3-,5-,6
    -,9-/m1/s1;
    IHLOTZVBEUFDMD-UUOKFMHZSA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N[
    S](=O)(=O)Nc23; OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23; c1n
    c2c(n1C3C(C(C(O3)CO)O)O)NS(=O)(=O)NC2=O;
    c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)C
    O)O)O)NS(=O)(=O)NC2=O; O=C3NS(=O)(=O)Nc1
    c3ncn1C2OC(CO)C(O)C2O    		 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-4S-ONE
    1273 13C
    ZINC000095920645    		 4 C17 H20 Cl N O4 InChI=1S/C17H20ClNO4/c18-
    16-12-9-11(20)7-5-3-1-2-4
    -6-8-19-17(23)15(12)13(21
    )10-14(16)22/h2,4,10,21-2
    2H,1,3,5-9H2,(H,19,23)/b4
    -2+;
    VRMUAANRIKUQHN-DUXPYHPUSA-N    		 c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCNC2=O)O;
    Oc1cc(O)c2C(=O)NCCC=CCCCCC(=O)Cc2c1Cl;
    Oc1cc(O)c2C(=O)NCC/C=C/CCCCC(=O)Cc2c1Cl    		 (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE
    1274 13D
    CHEMBL174324
    ZINC000005828682    		 11 C3 H10 N2 InChI=1S/C3H10N2/c4-2-1-3
    -5/h1-5H2;
    XFNJVJPLKCPIBV-UHFFFAOYSA-N    		 C(CN)CN; NCCCN 1,3-DIAMINOPROPANE
    1275 13E
    ZINC000098207916    		 0 C14 H22 N2 O2 S InChI=1S/C14H22N2O2S/c1-1
    9-8-7-13(14(17)18)16-10-1
    2(15)9-11-5-3-2-4-6-11/h2
    -6,12-13,16H,7-10,15H2,1H
    3,(H,17,18)/t12-,13-/m0/s
    1;
    NHMOMUGXIBIDTK-STQMWFEESA-N    		 CSCC[CH](NC[CH](N)Cc1ccccc1)C(O)=O; CSCC
    [C@@H](C(=O)O)NC[C@H](Cc1ccccc1)N; O=C(O
    )C(NCC(N)Cc1ccccc1)CCSC; CSCCC(C(=O)O)NC
    C(Cc1ccccc1)N; CSCC[C@H](NC[C@@H](N)Cc1c
    cccc1)C(O)=O    		 N-[(2S)-2-amino-3-phenylpropyl]-L-methionine
    1276 13F
    CHEMBL2179384
    ZINC000095574451    		 1 C15 H15 N3 O3 S InChI=1S/C15H15N3O3S/c1-1
    8-10-11-9-13(7-8-14(11)16
    -15(18)19)22(20,21)17-12-
    5-3-2-4-6-12/h2-9,17H,10H
    2,1H3,(H,16,19);
    MUQCGKPYCUDNMX-UHFFFAOYSA-N    		 CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)Nc3ccccc3;
    CN1Cc2cc(ccc2NC1=O)S(=O)(=O)Nc3ccccc3;
    O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)Nc3ccccc3    		 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
    1277 13H 0 C18 H32 O3 InChI=1/C18H32O3/c1-2-3-1
    1-14-17(19)15-12-9-7-5-4-
    6-8-10-13-16-18(20)21/h7,
    9,12,15,17,19H,2-6,8,10-1
    1,13-14,16H2,1H3,(H,20,21
    )/b9-7-,15-12+/t17-/m0/s1
    /f/h20H;
    HNICUWMFWZBIFP-ASWMAHLQDH    		 CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O; CCCCC[C
    @@H](\C=C\C=C/CCCCCCCC(=O)O)O; CCCCC[C@H
    ](O)\C=C\C=C/CCCCCCCC(O)=O; O=C(O)CCCCCC
    C/C=C\C=C\C(O)CCCCC; CCCCCC(C=CC=CCCCCCC
    CC(=O)O)O    		 (9Z,11E,13S)-13-HYDROXYOCTADECA-9,11-DIENOIC ACID
    1278 13I
    ZINC000095921250    		 1 C20 H26 Cl N O6 InChI=1S/C20H26ClNO6/c1-2
    -28-20(27)12-8-6-4-3-5-7-
    9-22-19(26)17-13(10-14(12
    )23)18(21)16(25)11-15(17)
    24/h3,5,11-12,20,24-25,27
    H,2,4,6-10H2,1H3,(H,22,26
    )/b5-3+/t12-,20+/m0/s1;
    YLRTXPICDJPGMD-CVRKFZKPSA-N    		 CCOC(C1CCCC=CCCNC(=O)c2c(cc(c(c2CC1=O)Cl
    )O)O)O; CCO[C@H]([C@H]1CCC\C=C\CCNC(=O)c
    2c(cc(c(c2CC1=O)Cl)O)O)O; CCO[CH](O)[CH]
    1CCCC=CCCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O;
    CCO[C@@H](O)[C@H]1CCC/C=C/CCNC(=O)c2c(O)
    cc(O)c(Cl)c2CC1=O    		 (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE
    1279 13J
    ZINC000098207917    		 1 C29 H33 N7 O2 InChI=1S/C29H33N7O2/c1-4-
    24(37)35-14-6-9-23(16-35)
    36-28-25(27(30)31-17-32-2
    8)26(34-36)20-7-5-8-21(15
    -20)29(38)33-22-12-10-19(
    11-13-22)18(2)3/h5,7-8,10
    -13,15,17-18,23H,4,6,9,14
    ,16H2,1-3H3,(H,33,38)(H2,
    30,31,32)/t23-/m0/s1;
    OQUNLLPGZMGVNR-QHCPKHFHSA-N    		 CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc(c4)C(
    =O)Nc5ccc(cc5)C(C)C)c(ncn3)N; CCC(=O)N1C
    CC[CH](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4
    )C(C)C)c5c(N)ncnc25; CCC(=O)N1CCC[C@@H](
    C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)
    C(C)C)c(ncn3)N; CCC(=O)N1CCC[C@@H](C1)n2
    nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N
    )ncnc25; O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3n
    n(c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5    		 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
    1280 13K
    CHEMBL2017978
    ZINC000084633124    		 1 C20 H23 N7 O3 InChI=1S/C20H23N7O3/c1-28
    -16-4-3-14(9-17(16)29-2)2
    4-18-10-15(13-11-22-19(21
    )23-12-13)25-20(26-18)27-
    5-7-30-8-6-27/h3-4,9-12H,
    5-8H2,1-2H3,(H2,21,22,23)
    (H,24,25,26);
    AAKJGXGPYVKGQA-UHFFFAOYSA-N    		 COc1ccc(cc1OC)Nc2cc(nc(n2)N3CCOCC3)c4cnc
    (nc4)N; n2c(Nc1ccc(OC)c(OC)c1)cc(nc2N3CC
    OCC3)c4cnc(nc4)N; COc1ccc(Nc2cc(nc(n2)N3
    CCOCC3)c4cnc(N)nc4)cc1OC    		 N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine
    1281 13L
    ZINC000098207918    		 1 C29 H33 N7 O2 InChI=1S/C29H33N7O2/c1-4-
    24(37)35-14-6-9-23(16-35)
    36-28-25(27(30)31-17-32-2
    8)26(34-36)20-7-5-8-21(15
    -20)29(38)33-22-12-10-19(
    11-13-22)18(2)3/h5,7-8,10
    -13,15,17-18,23H,4,6,9,14
    ,16H2,1-3H3,(H,33,38)(H2,
    30,31,32)/t23-/m1/s1;
    OQUNLLPGZMGVNR-HSZRJFAPSA-N    		 CCC(=O)N1CCC[C@H](C1)n2nc(c3cccc(c3)C(=O
    )Nc4ccc(cc4)C(C)C)c5c(N)ncnc25; CCC(=O)N
    1CCCC(C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5cc
    c(cc5)C(C)C)c(ncn3)N; CCC(=O)N1CCC[CH](C
    1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c
    5c(N)ncnc25; CCC(=O)N1CCC[C@H](C1)n2c3c(
    c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(n
    cn3)N; O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3nn(
    c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5    		 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
    1282 13M
    CHEMBL1956149
    ZINC000073313429    		 1 C30 H27 N O4 InChI=1S/C30H27NO4/c1-3-1
    9(30(33)34)15-18-7-14-26(
    35-2)23(16-18)17-31-29(32
    )25-13-11-22-9-8-20-5-4-6
    -21-10-12-24(25)28(22)27(
    20)21/h4-14,16,19H,3,15,1
    7H2,1-2H3,(H,31,32)(H,33,
    34)/t19-/m0/s1;
    WXYOTFKPGLXJBW-IBGZPJMESA-N    		 CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cc
    cc5ccc2c3c45)c1)C(O)=O; CCC(Cc1ccc(c(c1)
    CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC)C(=O)
    O; CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4c
    ccc5ccc2c3c45)c1)C(O)=O; CC[C@@H](Cc1ccc
    (c(c1)CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC
    )C(=O)O; O=C(O)C(CC)Cc1ccc(OC)c(c1)CNC(=
    O)c5c2c4c3c(cc2)cccc3ccc4cc5    		 (2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid
    1283 13N
    ZINC000103521359    		 1 C25 H27 Cl N2 O5 InChI=1S/C25H27ClN2O5/c26
    -23-18-13-19(29)17(24(32)
    28-15-16-9-5-4-6-10-16)11
    -7-2-1-3-8-12-27-25(33)22
    (18)20(30)14-21(23)31/h1,
    3-6,9-10,14,17,30-31H,2,7
    -8,11-13,15H2,(H,27,33)(H
    ,28,32)/b3-1+/t17-/m1/s1;
    POTAVWZRFSZHOW-XKKXFUJGSA-N    		 c1ccc(cc1)CNC(=O)[C@@H]2CCC\C=C\CCNC(=O)
    c3c(cc(c(c3CC2=O)Cl)O)O; Oc1cc(O)c2C(=O)
    NCCC=CCCC[CH](C(=O)Cc2c1Cl)C(=O)NCc3cccc
    c3; c1ccc(cc1)CNC(=O)C2CCCC=CCCNC(=O)c3c
    (cc(c(c3CC2=O)Cl)O)O; Oc1cc(O)c2C(=O)NCC
    /C=C/CCC[C@H](C(=O)Cc2c1Cl)C(=O)NCc3cccc
    c3    		 (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE
    1284 13P
    CHEMBL1161998
    DB04326
    ZINC000024492326    		 1 C3 H7 O6 P InChI=1S/C3H7O6P/c4-1-3(5
    )2-9-10(6,7)8/h4H,1-2H2,(
    H2,6,7,8);
    GNGACRATGGDKBX-UHFFFAOYSA-N    		 O=P(O)(O)OCC(=O)CO; OCC(=O)CO[P](O)(O)=O
    ; C(C(=O)COP(=O)(O)O)O    		 1,3-DIHYDROXYACETONEPHOSPHATE
    1285 13Q
    CHEMBL2177813
    ZINC000095576270    		 1 C23 H23 Cl2 N O3 InChI=1S/C23H23Cl2NO3/c24
    -18-8-6-15(7-9-18)22-20(1
    6-2-1-3-19(25)10-16)11-17
    (12-21(27)28)23(29)26(22)
    13-14-4-5-14/h1-3,6-10,14
    ,17,20,22H,4-5,11-13H2,(H
    ,27,28)/t17-,20-,22-/m1/s
    1;
    OMAPWASVHLHIRY-NQSCKRDGSA-N    		 OC(=O)C[CH]1C[CH]([CH](N(CC2CC2)C1=O)c3c
    cc(Cl)cc3)c4cccc(Cl)c4; OC(=O)C[C@H]1C[C
    @@H]([C@H](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4
    cccc(Cl)c4; c1cc(cc(c1)Cl)C2CC(C(=O)N(C2
    c3ccc(cc3)Cl)CC4CC4)CC(=O)O; O=C(O)CC4C(
    =O)N(CC1CC1)C(c2ccc(Cl)cc2)C(c3cccc(Cl)c
    3)C4; c1cc(cc(c1)Cl)[C@H]2C[C@@H](C(=O)N
    ([C@@H]2c3ccc(cc3)Cl)CC4CC4)CC(=O)O    		 [(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
    1286 13R
    ZINC000008219595    		 1 C18 H32 O4 InChI=1S/C18H32O4/c1-2-3-
    11-14-17(22-21)15-12-9-7-
    5-4-6-8-10-13-16-18(19)20
    /h7,9,12,15,17,21H,2-6,8,
    10-11,13-14,16H2,1H3,(H,1
    9,20)/b9-7-,15-12+/t17-/m
    1/s1;
    JDSRHVWSAMTSSN-PIHGWCCBSA-N    		 CCCCC[CH](OO)C=CC=CCCCCCCCC(O)=O; CCCCC[
    C@H](\C=C\C=C/CCCCCCCC(=O)O)OO; CCCCC[C@
    @H](OO)\C=C\C=C/CCCCCCCC(O)=O; O=C(O)CCC
    CCCC/C=C\C=C\C(OO)CCCCC; CCCCCC(C=CC=CCC
    CCCCCC(=O)O)OO    		 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
    1287 13S
    CHEMBL1229641
    ZINC000008219593    		 1 C18 H32 O4 InChI=1S/C18H32O4/c1-2-3-
    11-14-17(22-21)15-12-9-7-
    5-4-6-8-10-13-16-18(19)20
    /h7,9,12,15,17,21H,2-6,8,
    10-11,13-14,16H2,1H3,(H,1
    9,20)/b9-7-,15-12+/t17-/m
    0/s1;
    JDSRHVWSAMTSSN-IRQZEAMPSA-N    		 CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)OO; C
    CCCC[CH](OO)C=CC=CCCCCCCCC(O)=O; CCCCC[C
    @H](OO)\C=C\C=C/CCCCCCCC(O)=O; O=C(O)CCC
    CCCC/C=C\C=C\C(OO)CCCCC; CCCCCC(C=CC=CCC
    CCCCCC(=O)O)OO    		 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
    1288 13T
    ZINC000095628103    		 1 C32 H50 O10 InChI=1S/C32H50O10/c1-10-
    11-17(3)30-32(8,42-30)29(
    38)22-15-41-31(39)27(37)2
    8(40-9)21(7)26(36)20(6)24
    (34)19(5)14-18(4)23(33)13
    -12-16(2)25(22)35/h10-11,
    14,16-18,20-22,24,27-30,3
    4,37-38H,12-13,15H2,1-9H3
    /b11-10-,19-14+/t16-,17+,
    18+,20-,21-,22+,24+,27-,2
    8+,29+,30-,32-/m1/s1;
    YTOSLGBJMGPGPA-AYJAMTIUSA-N    		 C\C=C/[C@H](C)[C@@H]1[C@@](O1)(C)[C@H]([
    C@H]2COC(=O)[C@@H]([C@H]([C@@H](C(=O)[C@
    @H]([C@H](/C(=C/[C@@H](C(=O)CC[C@H](C2=O
    )C)C)/C)O)C)C)OC)O)O; CO[CH]1[CH](C)C(=O
    )[CH](C)[CH](O)C(=C[CH](C)C(=O)CC[CH](C)
    C(=O)[CH](COC(=O)[CH]1O)[CH](O)[C]2(C)O[
    CH]2[CH](C)C=CC)C; CC=CC(C)C1C(O1)(C)C(C
    2COC(=O)C(C(C(C(=O)C(C(C(=CC(C(=O)CCC(C2
    =O)C)C)C)O)C)C)OC)O)O; CO[C@H]1[C@H](C)C
    (=O)[C@H](C)[C@@H](O)\C(=C\[C@H](C)C(=O)
    CC[C@@H](C)C(=O)[C@H](COC(=O)[C@@H]1O)[C
    @H](O)[C@@]2(C)O[C@@H]2[C@@H](C)\C=C/C)C
    ; O=C1C(C)CCC(=O)C(C=C(C)C(O)C(C(=O)C(C)
    C(OC)C(O)C(=O)OCC1C(O)C2(OC2C(/C=C\C)C)C
    )C)C    		 13-DEOXYTEDANOLIDE
    1289 13U
    DB06858
    ZINC000039025304    		 2 C23 H35 N5 O2 InChI=1S/C23H35N5O2/c24-2
    2(25)18-12-10-17(11-13-18
    )15-27-23(30)20-9-6-14-28
    (20)21(29)16-26-19-7-4-2-
    1-3-5-8-19/h10-13,19-20,2
    6H,1-9,14-16H2,(H3,24,25)
    (H,27,30)/t20-/m0/s1;
    MMLOIDMSBRJZAE-FQEVSTJZSA-N    		 c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCCC3
    )C(=N)N; NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(
    =O)CNC3CCCCCCC3)cc1; NC(=N)c1ccc(CNC(=O)
    [C@@H]2CCCN2C(=O)CNC3CCCCCCC3)cc1; [H]/N
    =C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CN
    C3CCCCCCC3)\N; O=C(NCc1ccc(C(=[N@H])N)cc
    1)C3N(C(=O)CNC2CCCCCCC2)CCC3    		 N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide;
    (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)ethanoyl]pyrrolidine-2-carboxamide
    1290 13V
    CHEMBL2334589
    ZINC000095589262    		 4 C20 H22 N4 O3 InChI=1S/C20H22N4O3/c1-20
    (2,25)7-6-13-4-5-16-14(10
    -13)15(11-22-16)18-17(27-
    9-8-26-3)12-23-19(21)24-1
    8/h4-5,10-12,22,25H,8-9H2
    ,1-3H3,(H2,21,23,24);
    ZZIZLABGKZWVAW-UHFFFAOYSA-N    		 COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C
    )(C)O; O(C)CCOc3cnc(nc3c2c1cc(C#CC(O)(C)
    C)ccc1nc2)N; CC(C)(C#Cc1ccc2c(c1)c(c[nH]
    2)c3c(cnc(n3)N)OCCOC)O    		 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol
    1291 13W
    CHEMBL2151138
    ZINC000035965205    		 2 C17 H16 N4 O S InChI=1S/C17H16N4OS/c1-17
    (8-15(22)21(2)16(19)20-17
    )14-7-13(10-23-14)12-5-3-
    4-11(6-12)9-18/h3-7,10H,8
    H2,1-2H3,(H2,19,20)/t17-/
    m0/s1;
    MLNWGLXMDFUREO-KRWDZBQOSA-N    		 CN1C(=N)N[C](C)(CC1=O)c2scc(c2)c3cccc(c3
    )C#N; CN1C(=N)N[C@@](C)(CC1=O)c2scc(c2)c
    3cccc(c3)C#N; [H]/N=C/1\N[C@](CC(=O)N1C)
    (C)c2cc(cs2)c3cccc(c3)C#N; CC1(CC(=O)N(C
    (=N)N1)C)c2cc(cs2)c3cccc(c3)C#N; O=C3N(C
    (=[N@H])NC(c2scc(c1cc(C#N)ccc1)c2)(C)C3)
    C    		 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile
    1292 13X
    CHEMBL473159
    DB12944
    ZINC000000391883    		 11 C6 H6 O3 InChI=1S/C6H6O3/c7-4-1-5(
    8)3-6(9)2-4/h1-3,7-9H;
    QCDYQQDYXPDABM-UHFFFAOYSA-N    		 Oc1cc(O)cc(O)c1; c1c(cc(cc1O)O)O benzene-1,3,5-triol;
    Phloroglucinol
    1293 13Y
    CHEMBL2179275
    ZINC000095572257    		 2 C28 H32 Cl N3 O5 InChI=1S/C28H32ClN3O5/c1-
    17(2)12-24(31-11-5-7-21(1
    6-31)32-15-18(3)26(33)30-
    28(32)36)19-9-10-23(27(34
    )35)25(13-19)37-22-8-4-6-
    20(29)14-22/h4,6,8-10,13-
    15,17,21,24H,5,7,11-12,16
    H2,1-3H3,(H,34,35)(H,30,3
    3,36)/t21-,24+/m0/s1;
    DUMBOKZAFBZKLT-XUZZJYLKSA-N    		 CC(C)C[CH](N1CCC[CH](C1)N2C=C(C)C(=O)NC2
    =O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3; CC1=
    CN(C(=O)NC1=O)[C@H]2CCCN(C2)[C@H](CC(C)C
    )c3ccc(c(c3)Oc4cccc(c4)Cl)C(=O)O; CC(C)C
    [C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O
    )c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3; O=C(O)
    c2ccc(cc2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(
    =O)NC3=O)C)C4)CC(C)C; CC1=CN(C(=O)NC1=O)
    C2CCCN(C2)C(CC(C)C)c3ccc(c(c3)Oc4cccc(c4
    )Cl)C(=O)O    		 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
    1294 13Z
    CHEMBL1229644
    ZINC000038965465    		 4 C17 H29 F N4 O4 InChI=1S/C17H29FN4O4/c1-1
    6(2,3)15-21-20-14(26-15)1
    3(25)11-6-10(18)8-22(11)1
    2(24)7-19-17(4,5)9-23/h10
    -11,13,19,23,25H,6-9H2,1-
    5H3/t10-,11-,13+/m0/s1;
    PHTMASAWZAGGEK-GMXVVIOVSA-N    		 FC1CC(N(C(=O)CNC(C)(C)CO)C1)C(O)c2nnc(o2
    )C(C)(C)C; CC(C)(C)c1nnc(o1)[C@@H]([C@@H
    ]2C[C@@H](CN2C(=O)CNC(C)(C)CO)F)O; CC(C)
    (C)c1oc(nn1)[C@H](O)[C@@H]2C[C@H](F)CN2C
    (=O)CNC(C)(C)CO; CC(C)(C)c1nnc(o1)C(C2CC
    (CN2C(=O)CNC(C)(C)CO)F)O; CC(C)(C)c1oc(n
    n1)[CH](O)[CH]2C[CH](F)CN2C(=O)CNC(C)(C)
    CO    		 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol
    1295 140
    CHEMBL226117
    DB03440
    ZINC000008689962    		 13 C18 H35 N O3 InChI=1S/C18H35NO3/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-17(20)19-16-18(21)2
    2/h2-16H2,1H3,(H,19,20)(H
    ,21,22);
    KVTFEOAKFFQCCX-UHFFFAOYSA-N    		 O=C(NCC(=O)O)CCCCCCCCCCCCCCC; CCCCCCCCCC
    CCCCCC(=O)NCC(=O)O; CCCCCCCCCCCCCCCC(=O)
    NCC(O)=O    		 N-PALMITOYLGLYCINE;
    N-HEXADECANOYLGLYCINE
    1296 141
    CHEMBL859
    DB05262
    ZINC000084462581    		 8 C5 H4 N4 O2 InChI=1S/C5H4N4O2/c10-4-2
    -1-6-9-3(2)7-5(11)8-4/h1H
    ,(H3,6,7,8,9,10,11);
    HXNFUBHNUDHIGC-UHFFFAOYSA-N    		 O=C1N=C2C(C(=O)N1)=CNN2; C1=C2C(=NC(=O)N
    C2=O)NN1; O=C1NC(=O)C2=CNNC2=N1    		 Oxypurinol;
    Alloxanthine
    1297 142
    CHEMBL1201236
    DB00190
    ZINC000019168887    		 7 C10 H14 N2 O4 InChI=1S/C10H14N2O4/c1-10
    (12-11,9(15)16)5-6-2-3-7(
    13)8(14)4-6/h2-4,12-14H,5
    ,11H2,1H3,(H,15,16)/t10-/
    m0/s1;
    TZFNLOMSOLWIDK-JTQLQIEISA-N    		 C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O; O=C(O
    )C(NN)(Cc1cc(O)c(O)cc1)C; C[C](Cc1ccc(O)
    c(O)c1)(NN)C(O)=O; CC(Cc1ccc(c(c1)O)O)(C
    (=O)O)NN; C[C@](Cc1ccc(c(c1)O)O)(C(=O)O)
    NN    		 CARBIDOPA;
    KINSON;
    3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-PROPIONIC ACID
    1298 143
    DB01974
    ZINC000006361271    		 0 C8 H13 N3 O5 S InChI=1S/C8H13N3O5S/c9-3(
    7(12)13)2-17-5-1-4(16-11-
    5)6(10)8(14)15/h1,3,5-6,1
    1H,2,9-10H2,(H,12,13)(H,1
    4,15)/t3-,5+,6-/m0/s1;
    BKLXHXYNMPKLBR-LFRDXLMFSA-N    		 C1=C(ON[C@@H]1SC[C@@H](C(=O)O)N)[C@@H](C
    (=O)O)N; N[C@@H](CS[C@H]1NOC(=C1)[C@H](N
    )C(O)=O)C(O)=O; N[CH](CS[CH]1NOC(=C1)[CH
    ](N)C(O)=O)C(O)=O; O=C(O)C(C=1ONC(SCC(N)
    C(=O)O)C=1)N; C1=C(ONC1SCC(C(=O)O)N)C(C(
    =O)O)N    		 S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE;
    2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZOL-3-YLSULFANYL]-PROPIONIC ACID
    1299 144
    DB03570    		 0 C4 H12 N O3 InChI=1S/C4H12NO3/c1-5(2-
    6,3-7)4-8/h6-8H,2-4H2,1H3
    /q+1;
    DRDCQJADRSJFFD-UHFFFAOYSA-N    		 OC[N+](C)(CO)CO; C[N+](CO)(CO)CO TRIS-HYDROXYMETHYL-METHYL-AMMONIUM
    1300 145
    CHEMBL1229648
    DB01920
    ZINC000003860652    		 15 C12 H15 N O8 InChI=1S/C12H15NO8/c14-5-
    8-9(15)10(16)11(17)12(21-
    8)20-7-4-2-1-3-6(7)13(18)
    19/h1-4,8-12,14-17H,5H2/t
    8-,9+,10+,11-,12-/m1/s1;
    KUWPCJHYPSUOFW-YBXAARCKSA-N    		 [O-][N+](=O)c2c(OC1OC(C(O)C(O)C1O)CO)ccc
    c2; c1ccc(c(c1)[N+](=O)[O-])OC2C(C(C(C(O
    2)CO)O)O)O; c1ccc(c(c1)[N+](=O)[O-])O[C@
    H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O;
    OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[
    C@H](O)[C@@H](O)[C@H]1O; OC[CH]1O[CH](Oc
    2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O    		 2-nitrophenyl beta-D-galactopyranoside;
    1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE;
    2-nitrophenyl beta-D-galactoside;
    2-nitrophenyl D-galactoside;
    2-nitrophenyl galactoside
    1301 146
    CHEMBL11266
    DB02729
    ZINC000085548773    		 4 C49 H44 N8 O5 InChI=1S/C49H44N8O5/c58-4
    3-41(27-31-13-3-1-4-14-31
    )56(29-33-17-11-19-35(25-
    33)45(60)54-47-50-37-21-7
    -8-22-38(37)51-47)49(62)5
    7(42(44(43)59)28-32-15-5-
    2-6-16-32)30-34-18-12-20-
    36(26-34)46(61)55-48-52-3
    9-23-9-10-24-40(39)53-48/
    h1-26,41-44,58-59H,27-30H
    2,(H2,50,51,54,60)(H2,52,
    53,55,61)/t41-,42-,43+,44
    +/m1/s1;
    UWSVAGUSMAEUKO-QHQGJXSCSA-N    		 O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3c
    ccc(c3)C(=O)Nc4[nH]c5ccccc5n4)C(=O)N(Cc6
    cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)[C@@H]1Cc
    9ccccc9; O[CH]1[CH](O)[CH](Cc2ccccc2)N(C
    c3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)C(=O)N(
    Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)[CH]1C
    c9ccccc9; O=C(Nc1nc2ccccc2n1)c3cc(ccc3)C
    N5C(=O)N(C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6
    )Cc7cccc(c7)C(=O)Nc9nc8ccccc8n9; c1ccc(c
    c1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4
    [nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8
    ccccc8n7)Cc9ccccc9)O)O; c1ccc(cc1)C[C@@H
    ]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3
    )C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)
    Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O    		 [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE];
    SD146
    1302 147
    CHEMBL157265
    DB02632
    ZINC000003956718    		 19 C12 H15 N O8 InChI=1S/C12H15NO8/c14-5-
    8-9(15)10(16)11(17)12(21-
    8)20-7-3-1-6(2-4-7)13(18)
    19/h1-4,8-12,14-17H,5H2/t
    8-,9+,10+,11-,12-/m1/s1;
    IFBHRQDFSNCLOZ-YBXAARCKSA-N    		 OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)
    [C@H](O)[C@@H](O)[C@H]1O; [O-][N+](=O)c2
    ccc(OC1OC(C(O)C(O)C1O)CO)cc2; c1cc(ccc1[
    N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C
    @H](O2)CO)O)O)O; c1cc(ccc1[N+](=O)[O-])O
    C2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH](Oc2c
    cc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O    		 4-nitrophenyl beta-D-galactopyranoside;
    1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE;
    4-nitrophenyl beta-D-galactoside;
    4-nitrophenyl D-galactoside;
    4-nitrophenyl galactoside
    1303 148 0 C8 H19 N O5 InChI=1/C8H19NO5/c10-3-1-
    9(2-4-11)8(5-12,6-13)7-14
    /h10-14H,1-7H2;
    OWMVSZAMULFTJU-UHFFFAOYAD    		 C(CO)N(CCO)C(CO)(CO)CO; OCCN(C(CO)(CO)CO
    )CCO; OCCN(CCO)C(CO)(CO)CO    		 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
    1304 149
    DB01885
    ZINC000003881805    		 32 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    5,7-10H,1H2/t2-,3+,4+,5-/
    m1/s1;
    PHOQVHQSTUBQQK-MGCNEYSASA-N    		 OC[CH]1OC(=O)[CH](O)[CH](O)[CH]1O; C([C@
    @H]1[C@@H]([C@@H]([C@H](C(=O)O1)O)O)O)O;
    O=C1OC(CO)C(O)C(O)C1O; C(C1C(C(C(C(=O)O
    1)O)O)O)O; OC[C@H]1OC(=O)[C@H](O)[C@@H](
    O)[C@H]1O    		 D-galactonolactone;
    (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
    1305 14A
    CHEMBL123440
    DB06859
    ZINC000032304132    		 1 C19 H27 Cl N4 O3 InChI=1S/C19H27ClN4O3/c1-
    2-8-24(16-6-3-4-7-16)18(2
    5)14-11-15(20)13-17(12-14
    )26-9-5-10-27-23-19(21)22
    /h2,11-13,16H,1,3-10H2,(H
    4,21,22,23);
    XWIUMAPBZWNFNV-UHFFFAOYSA-N    		 O=C(N(C\C=C)C1CCCC1)c2cc(OCCCONC(=[N@H])
    N)cc(Cl)c2; C=CCN(C1CCCC1)C(=O)c2cc(cc(c
    2)Cl)OCCCONC(=N)N; NC(=N)NOCCCOc1cc(Cl)c
    c(c1)C(=O)N(CC=C)C2CCCC2    		 N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE
    1306 14B
    CHEMBL1459243
    ZINC000000154792    		 6 C9 H11 N O2 InChI=1S/C9H11NO2/c1-5-3-
    6(2)8(10)7(4-5)9(11)12/h3
    -4H,10H2,1-2H3,(H,11,12);
    GIMYRAQQQBFFFJ-UHFFFAOYSA-N    		 O=C(O)c1cc(cc(c1N)C)C; Cc1cc(c(c(c1)C(=O
    )O)N)C; Cc1cc(C)c(N)c(c1)C(O)=O    		 2-amino-3,5-dimethylbenzoic acid
    1307 14C
    CHEMBL1229651
    DB06860
    ZINC000039047805    		 2 C14 H9 Cl N2 O2 InChI=1S/C14H9ClN2O2/c1-8
    -3-2-4-10-12(8)14(19)17(1
    3(10)18)9-5-6-16-11(15)7-
    9/h2-7H,1H3;
    YDJMWNHJNJVVMM-UHFFFAOYSA-N    		 Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12; Cl
    c1nccc(c1)N3C(=O)c2cccc(c2C3=O)C; Cc1ccc
    c2c1C(=O)N(C2=O)c3ccnc(c3)Cl    		 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
    1308 14D
    ZINC000095576357    		 1 C24 H24 F3 N3 O3 InChI=1S/C24H24F3N3O3/c1-
    16-13-30(23(32)28-22(16)3
    1)19-7-4-10-29(15-19)14-1
    7-5-2-8-20(11-17)33-21-9-
    3-6-18(12-21)24(25,26)27/
    h2-3,5-6,8-9,11-13,19H,4,
    7,10,14-15H2,1H3,(H,28,31
    ,32)/t19-/m0/s1;
    OVDFDRSJZJQKLN-IBGZPJMESA-N    		 CC1=CN([CH]2CCCN(C2)Cc3cccc(Oc4cccc(c4)C
    (F)(F)F)c3)C(=O)NC1=O; CC1=CN([C@H]2CCCN
    (C2)Cc3cccc(Oc4cccc(c4)C(F)(F)F)c3)C(=O)
    NC1=O; CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3cc
    cc(c3)Oc4cccc(c4)C(F)(F)F; CC1=CN(C(=O)N
    C1=O)[C@H]2CCCN(C2)Cc3cccc(c3)Oc4cccc(c4
    )C(F)(F)F; FC(F)(F)c4cc(Oc1cc(ccc1)CN3CC
    CC(N2C=C(C(=O)NC2=O)C)C3)ccc4    		 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione
    1309 14E
    ZINC000098207919    		 0 C19 H17 Br N O5 P InChI=1S/C19H17BrNO5P/c20
    -15-6-8-17(9-7-15)27(24,2
    5)12-14(19(22)23)10-16-11
    -18(21-26-16)13-4-2-1-3-5
    -13/h1-9,11,14H,10,12H2,(
    H,22,23)(H,24,25)/t14-/m1
    /s1;
    YMPWYPMPNHEEBQ-CQSZACIVSA-N    		 c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccc(cc3)B
    r)O)C(=O)O; OC(=O)[C@H](Cc1onc(c1)c2cccc
    c2)C[P](O)(=O)c3ccc(Br)cc3; OC(=O)[CH](C
    c1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc
    3; c1ccc(cc1)c2cc(on2)C[C@H](CP(=O)(c3cc
    c(cc3)Br)O)C(=O)O; Brc1ccc(cc1)P(=O)(O)C
    C(C(=O)O)Cc3onc(c2ccccc2)c3    		 (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
    1310 14F
    ZINC000000154784    		 1 C9 H11 N O4 InChI=1S/C9H11NO4/c1-13-7
    -3-5(9(11)12)6(10)4-8(7)1
    4-2/h3-4H,10H2,1-2H3,(H,1
    1,12);
    HJVAVGOPTDJYOJ-UHFFFAOYSA-N    		 COc1cc(N)c(cc1OC)C(O)=O; O=C(O)c1c(cc(OC
    )c(OC)c1)N; COc1cc(c(cc1OC)N)C(=O)O    		 2-amino-4,5-dimethoxybenzoic acid
    1311 14H
    CHEMBL123985
    ZINC000043362162    		 2 C24 H41 N O3 InChI=1S/C24H41NO3/c1-2-3
    -4-5-6-7-8-9-10-11-15-18-
    24(28)25-22(20-26)19-23(2
    7)21-16-13-12-14-17-21/h1
    2-14,16-17,22-23,26-27H,2
    -11,15,18-20H2,1H3,(H,25,
    28)/t22-,23-/m1/s1;
    MWVNSXPNTJYJDR-DHIUTWEWSA-N    		 CCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccc
    cc1; CCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H
    ](O)c1ccccc1; CCCCCCCCCCCCCC(=O)NC(CC(c1
    ccccc1)O)CO; O=C(NC(CC(O)c1ccccc1)CO)CCC
    CCCCCCCCCC; CCCCCCCCCCCCCC(=O)N[C@H](C[C
    @H](c1ccccc1)O)CO    		 N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tetradecanamide
    1312 14I
    ZINC000044460278    		 1 C16 H8 O6 InChI=1S/C16H8O6/c17-15(1
    8)12-5-8-10(21-12)3-1-7-2
    -4-11-9(14(7)8)6-13(22-11
    )16(19)20/h1-6H,(H,17,18)
    (H,19,20);
    KPCHRAXFURQEBV-UHFFFAOYSA-N    		 c1cc2c(cc(o2)C(=O)O)c3c1ccc4c3cc(o4)C(=O
    )O; O=C(O)c4oc1c(c3c(cc1)ccc2oc(cc23)C(=
    O)O)c4; OC(=O)c1oc2ccc3ccc4oc(cc4c3c2c1)
    C(O)=O    		 naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid
    1313 14J
    ZINC000000066017    		 1 C5 H3 Br O3 InChI=1S/C5H3BrO3/c6-4-2-
    1-3(9-4)5(7)8/h1-2H,(H,7,
    8);
    YVTQHZDUDUCGRD-UHFFFAOYSA-N    		 c1cc(oc1C(=O)O)Br; O=C(O)c1oc(Br)cc1; OC
    (=O)c1oc(Br)cc1    		 5-bromofuran-2-carboxylic acid
    1314 14K
    CHEMBL2170081    		 1 C22 H28 F N9 O3 S InChI=1S/C22H28FN9O3S/c1-
    13(31-5-7-32(8-6-31)36(4,
    33)34)15-9-17(20-27-14(2)
    28-22(24)30-20)19(25-11-1
    5)29-16-10-18(23)21(35-3)
    26-12-16/h9-13H,5-8H2,1-4
    H3,(H,25,29)(H2,24,27,28,
    30)/t13-/m1/s1;
    KUGIFHQBIIHRIZ-CYBMUJFWSA-N    		 COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[CH](C)
    N4CCN(CC4)[S](C)(=O)=O)cc1F; Cc1nc(nc(n1
    )N)c2cc(cnc2Nc3cc(c(nc3)OC)F)C(C)N4CCN(C
    C4)S(=O)(=O)C; Cc1nc(nc(n1)N)c2cc(cnc2Nc
    3cc(c(nc3)OC)F)[C@@H](C)N4CCN(CC4)S(=O)(
    =O)C; O=S(=O)(N4CCN(C(c2cc(c1nc(nc(n1)N)
    C)c(nc2)Nc3cc(F)c(OC)nc3)C)CC4)C; COc1nc
    c(Nc2ncc(cc2c3nc(C)nc(N)n3)[C@@H](C)N4CC
    N(CC4)[S](C)(=O)=O)cc1F    		 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
    1315 14L
    ZINC000095920910    		 0 C24 H18 O3 InChI=1S/C24H18O3/c25-19-
    11-17-18(23(26)24(19)27)1
    0-13-9-8-12-4-3-7-15-14-5
    -1-2-6-16(14)22(17)21(13)
    20(12)15/h1-10,19,23-27H,
    11H2/t19-,23-,24-/m0/s1;
    HWQNIRBJKZENJU-IGKWTDBASA-N    		 c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)C(C(C
    (C6)O)O)O; O[CH]1Cc2c(cc3ccc4cccc5c6cccc
    c6c2c3c45)[CH](O)[CH]1O; OC6c3c(c2c1cccc
    c1c5c4c2c(c3)ccc4ccc5)CC(O)C6O; O[C@H]1C
    c2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@H](O)
    [C@H]1O; c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5
    cc4)[C@@H]([C@H]([C@H](C6)O)O)O    		 (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
    1316 14M
    CHEMBL2153191
    DB14875
    ZINC000095575356    		 2 C22 H33 N3 O3 S InChI=1S/C22H33N3O3S/c1-2
    -13-29-22-18(21(28)23-17-
    8-4-3-5-9-17)10-11-19(24-
    22)25-12-6-7-16(15-25)14-
    20(26)27/h10-11,16-17H,2-
    9,12-15H2,1H3,(H,23,28)(H
    ,26,27)/t16-/m0/s1;
    NCDZABJPWMBMIQ-INIZCTEOSA-N    		 CCCSc1c(ccc(n1)N2CCCC(C2)CC(=O)O)C(=O)NC
    3CCCCC3; CCCSc1c(ccc(n1)N2CCC[C@H](C2)CC
    (=O)O)C(=O)NC3CCCCC3; O=C(O)CC3CCCN(c2nc
    (SCCC)c(C(=O)NC1CCCCC1)cc2)C3; CCCSc1nc(
    ccc1C(=O)NC2CCCCC2)N3CCC[CH](C3)CC(O)=O;
    CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@H](
    C3)CC(O)=O    		 {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid
    1317 14N
    CHEMBL2326882
    ZINC000000158905    		 2 C12 H16 N2 O2 InChI=1S/C12H16N2O2/c1-13
    -6-8-14(9-7-13)11-4-2-10(
    3-5-11)12(15)16/h2-5H,6-9
    H2,1H3,(H,15,16);
    UCFZVQHKTRSZMM-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)C(O)=O; CN1CCN(CC1)
    c2ccc(cc2)C(=O)O; O=C(O)c1ccc(cc1)N2CCN(
    C)CC2    		 4-(4-methylpiperazin-1-yl)benzoic acid
    1318 14O
    CHEMBL555457
    ZINC000000388684    		 3 C8 H6 F N InChI=1S/C8H6FN/c9-7-1-2-
    8-6(5-7)3-4-10-8/h1-5,10H;
    ODFFPRGJZRXNHZ-UHFFFAOYSA-N    		 Fc1ccc2[nH]ccc2c1; Fc1cc2c(cc1)ncc2; c1c
    c2c(cc[nH]2)cc1F    		 5-fluoro-1H-indole
    1319 14Q
    ZINC000095921193    		 4 C23 H22 N4 O3 InChI=1S/C23H22N4O3/c1-3-
    19-18(22(24)27-23(25)26-1
    9)6-4-5-14-9-16(11-17(10-
    14)28-2)15-7-8-20-21(12-1
    5)30-13-29-20/h7-12H,3,5,
    13H2,1-2H3,(H4,24,25,26,2
    7);
    DEWBMLVREOXAJX-UHFFFAOYSA-N    		 O1c2ccc(cc2OC1)c3cc(cc(OC)c3)CC#Cc4c(nc(
    nc4N)N)CC; CCc1nc(N)nc(N)c1C#CCc2cc(OC)c
    c(c2)c3ccc4OCOc4c3; CCc1c(c(nc(n1)N)N)C#
    CCc2cc(cc(c2)OC)c3ccc4c(c3)OCO4    		 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine
    1320 14R
    CHEMBL2322437
    ZINC000095580780    		 1 C31 H27 N7 O InChI=1S/C31H27N7O/c1-2-2
    8-32-26-16-17-37(19-20-8-
    4-3-5-9-20)31(39)29(26)38
    (28)27-15-13-22-18-21(12-
    14-24(22)27)23-10-6-7-11-
    25(23)30-33-35-36-34-30/h
    3-12,14,16-18,27H,2,13,15
    ,19H2,1H3,(H,33,34,35,36)
    /t27-/m0/s1;
    QAYQVTMHUMLSNG-MHZLTWQESA-N    		 CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[C@H]4CCc
    5cc(ccc45)c6ccccc6c7[nH]nnn7; CCc1nc2C=C
    N(Cc3ccccc3)C(=O)c2n1[CH]4CCc5cc(ccc45)c
    6ccccc6c7[nH]nnn7; O=C1N(C=Cc2nc(n(c12)C
    6c5ccc(c3ccccc3c4nnnn4)cc5CC6)CC)Cc7cccc
    c7; CCc1nc2c(n1C3CCc4c3ccc(c4)c5ccccc5c6
    [nH]nnn6)C(=O)N(C=C2)Cc7ccccc7; CCc1nc2c
    (n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6
    )C(=O)N(C=C2)Cc7ccccc7    		 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
    1321 14S
    CHEMBL2312301
    ZINC000095597132    		 1 C25 H34 N6 O3 InChI=1S/C25H34N6O3/c1-34
    -21-11-5-2-8-18(21)16-27-
    25-28-17-20(23(30-25)29-1
    9-9-3-4-10-19)24(33)26-13
    -7-15-31-14-6-12-22(31)32
    /h2,5,8,11,17,19H,3-4,6-7
    ,9-10,12-16H2,1H3,(H,26,3
    3)(H2,27,28,29,30);
    ZXZLVQGNVOKCAS-UHFFFAOYSA-N    		 COc1ccccc1CNc2ncc(C(=O)NCCCN3CCCC3=O)c(N
    C4CCCC4)n2; COc1ccccc1CNc2ncc(c(n2)NC3CC
    CC3)C(=O)NCCCN4CCCC4=O; O=C4N(CCCNC(=O)c
    2cnc(nc2NC1CCCC1)NCc3ccccc3OC)CCC4    		 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
    1322 14T
    ZINC000058632992    		 2 C14 H15 F4 N O6 InChI=1S/C14H15F4NO6/c15-
    6-2-1-5(3-7(6)16)24-14-9(
    19-13(23)12(17)18)11(22)1
    0(21)8(4-20)25-14/h1-3,8-
    12,14,20-22H,4H2,(H,19,23
    )/t8-,9-,10-,11-,14-/m1/s
    1;
    YFQSDCPFGCAUBD-GOBQNSBTSA-N    		 OC[C@H]1O[C@@H](Oc2ccc(F)c(F)c2)[C@H](NC
    (=O)C(F)F)[C@@H](O)[C@@H]1O; OC[CH]1O[CH
    ](Oc2ccc(F)c(F)c2)[CH](NC(=O)C(F)F)[CH](
    O)[CH]1O; c1cc(c(cc1OC2C(C(C(C(O2)CO)O)O
    )NC(=O)C(F)F)F)F; c1cc(c(cc1O[C@H]2[C@@H
    ]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C(F
    )F)F)F; FC(F)C(=O)NC2C(O)C(O)C(OC2Oc1cc(
    F)c(F)cc1)CO    		 3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-glucopyranoside;
    3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-glucoside;
    3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-D-glucoside;
    3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-glucoside
    1323 14U
    ZINC000098207921    		 2 C19 H36 O3 InChI=1S/C19H36O3/c1-3-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-18(20)17(2)19(21)22
    /h17H,3-16H2,1-2H3,(H,21,
    22)/t17-/m0/s1;
    CTAVBSJDGRRDNY-KRWDZBQOSA-N    		 O=C(CCCCCCCCCCCCCCC)C(C(=O)O)C; CCCCCCCC
    CCCCCCCC(=O)[CH](C)C(O)=O; CCCCCCCCCCCCC
    CCC(=O)[C@H](C)C(O)=O; CCCCCCCCCCCCCCCC(
    =O)C(C)C(=O)O    		 (2S)-2-methyl-3-oxooctadecanoic acid
    1324 14V
    ZINC000103521405    		 2 C20 H36 O4 InChI=1S/C20H36O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-18(21)16-19(22)17-20
    (23)24/h2-17H2,1H3,(H,23,
    24);
    DAKTXSDZCYKITO-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCC(=O)CC(=O)CC(=O)O; CCCCC
    CCCCCCCCCCC(=O)CC(=O)CC(O)=O; O=C(CC(=O)
    CC(=O)O)CCCCCCCCCCCCCCC    		 3,5-dioxoicosanoic acid
    1325 14W
    CHEMBL107251
    DB02044
    ZINC000003870614    		 5 C10 H15 N3 InChI=1S/C10H15N3/c1-8(12
    )13-7-10-4-2-3-9(5-10)6-1
    1/h2-5H,6-7,11H2,1H3,(H2,
    12,13);
    RODUKNYOEVZQPR-UHFFFAOYSA-N    		 CC(=N)NCc1cccc(CN)c1; [N@H]=C(NCc1cccc(c
    1)CN)C; [H]N=C(C)NCc1cccc(c1)CN; [H]/N=C
    (/C)\NCc1cccc(c1)CN    		 N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
    1326 14X
    CHEMBL2179382
    ZINC000095574527    		 1 C13 H17 N3 O3 S InChI=1S/C13H17N3O3S/c1-1
    5-9-10-8-11(4-5-12(10)14-
    13(15)17)20(18,19)16-6-2-
    3-7-16/h4-5,8H,2-3,6-7,9H
    2,1H3,(H,14,17);
    JPBCSPCBFLTTPI-UHFFFAOYSA-N    		 CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)N3CCCC3; C
    N1Cc2cc(ccc2NC1=O)S(=O)(=O)N3CCCC3; O=S(
    =O)(c2cc1c(NC(=O)N(C)C1)cc2)N3CCCC3    		 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
    1327 14Y
    ZINC000008218511    		 0 C19 H36 O2 InChI=1S/C19H36O2/c1-3-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-19(20)21-2/h1
    0-11H,3-9,12-18H2,1-2H3/b
    11-10+;
    QYDYPVFESGNLHU-ZHACJKMWSA-N    		 CCCCCCCC/C=C/CCCCCCCC(=O)OC; CCCCCCCCC=C
    CCCCCCCC(=O)OC    		 METHYL(E)-OCTADEC-9-ENOATE
    1328 14Z
    CHEMBL2179383
    ZINC000095572222    		 1 C11 H15 N3 O3 S InChI=1S/C11H15N3O3S/c1-3
    -12-18(16,17)9-4-5-10-8(6
    -9)7-14(2)11(15)13-10/h4-
    6,12H,3,7H2,1-2H3,(H,13,1
    5);
    AUPWODYXIHOKFV-UHFFFAOYSA-N    		 O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)NCC; CCNS(
    =O)(=O)c1ccc2c(c1)CN(C(=O)N2)C; CCN[S](=
    O)(=O)c1ccc2NC(=O)N(C)Cc2c1    		 N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
    1329 150
    CHEMBL1229654
    DB03180
    ZINC000000153351    		 1 C8 H12 N2 InChI=1S/C8H12N2/c1-5-3-7
    (9)8(10)4-6(5)2/h3-4H,9-1
    0H2,1-2H3;
    XSZYBMMYQCYIPC-UHFFFAOYSA-N    		 Cc1cc(N)c(N)cc1C; Cc1cc(c(cc1C)N)N; Nc1c
    c(c(cc1N)C)C    		 4,5-DIMETHYL-1,2-PHENYLENEDIAMINE
    1330 151
    ZINC000031976729    		 2 C19 H30 N4 O6 S InChI=1S/C19H30N4O6S/c1-1
    2(2)16(19(25)26)17-13(21-
    30(3,27)28)6-9-23(17)18(2
    4)14-11-29-15(20-14)10-22
    -7-4-5-8-22/h11-13,16-17,
    21H,4-10H2,1-3H3,(H,25,26
    )/t13-,16+,17-/m1/s1;
    PWBJTGRBTWYVSH-XOKHGSTOSA-N    		 CC(C)C(C1C(CCN1C(=O)c2coc(n2)CN3CCCC3)NS
    (=O)(=O)C)C(=O)O; CC(C)[C@@H]([C@H]1[C@@
    H](CCN1C(=O)c2coc(n2)CN3CCCC3)NS(=O)(=O)
    C)C(=O)O; CC(C)[CH]([CH]1[CH](CCN1C(=O)c
    2coc(CN3CCCC3)n2)N[S](C)(=O)=O)C(O)=O; C
    C(C)[C@@H]([C@H]1[C@@H](CCN1C(=O)c2coc(C
    N3CCCC3)n2)N[S](C)(=O)=O)C(O)=O; O=C(O)C
    (C(C)C)C3N(C(=O)c1nc(oc1)CN2CCCC2)CCC3NS
    (=O)(=O)C    		 (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRROLIDIN-2-YL)BUTANOIC ACID
    1331 152
    CHEMBL1229656
    DB02648
    ZINC000003079340    		 30 C7 H16 N O3 InChI=1S/C7H15NO3/c1-8(2,
    3)5-6(9)4-7(10)11/h6,9H,4
    -5H2,1-3H3/p+1/t6-/m1/s1;
    PHIQHXFUZVPYII-ZCFIWIBFSA-O    		 C[N+](C)(C)C[C@@H](CC(=O)O)O; C[N+](C)(C
    )C[CH](O)CC(O)=O; C[N+](C)(C)CC(CC(=O)O)
    O; C[N+](C)(C)C[C@H](O)CC(O)=O; O=C(O)CC
    (O)C[N+](C)(C)C    		 CARNITINE;
    (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM
    1332 153
    CHEMBL24547
    DB03605
    ZINC000001554205    		 2 C24 H18 Cl2 F3 N O3 InChI=1S/C24H18Cl2F3NO3/c
    25-18-9-10-19(20(26)13-18
    )22(31)30(14-16-7-4-8-17(
    11-16)24(27,28)29)21(23(3
    2)33)12-15-5-2-1-3-6-15/h
    1-11,13,21H,12,14H2,(H,32
    ,33)/t21-/m0/s1;
    LAJJKGIZTCCOHY-NRFANRHFSA-N    		 O=C(c1ccc(Cl)cc1Cl)N(C(C(=O)O)Cc2ccccc2)
    Cc3cccc(c3)C(F)(F)F; c1ccc(cc1)CC(C(=O)O
    )N(Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(cc3Cl)
    Cl; c1ccc(cc1)C[C@@H](C(=O)O)N(Cc2cccc(c
    2)C(F)(F)F)C(=O)c3ccc(cc3Cl)Cl; OC(=O)[C
    H](Cc1ccccc1)N(Cc2cccc(c2)C(F)(F)F)C(=O)
    c3ccc(Cl)cc3Cl; OC(=O)[C@H](Cc1ccccc1)N(
    Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(Cl)cc3Cl    		 (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID
    1333 154
    CHEMBL278785
    DB02331
    ZINC000014880309    		 2 C29 H21 Cl2 N O4 S InChI=1S/C29H21Cl2NO4S/c3
    0-20-10-12-22(23(31)16-20
    )28(33)32(24(29(34)35)14-
    18-6-2-1-3-7-18)17-21-11-
    13-27(37-21)26-15-19-8-4-
    5-9-25(19)36-26/h1-13,15-
    16,24H,14,17H2,(H,34,35)/
    t24-/m0/s1;
    YBULOUKTPCHXAL-DEOSSOPVSA-N    		 OC(=O)[CH](Cc1ccccc1)N(Cc2sc(cc2)c3oc4cc
    ccc4c3)C(=O)c5ccc(Cl)cc5Cl; OC(=O)[C@H](
    Cc1ccccc1)N(Cc2sc(cc2)c3oc4ccccc4c3)C(=O
    )c5ccc(Cl)cc5Cl; c1ccc(cc1)C[C@@H](C(=O)
    O)N(Cc2ccc(s2)c3cc4ccccc4o3)C(=O)c5ccc(c
    c5Cl)Cl; Clc1ccc(c(Cl)c1)C(=O)N(C(C(=O)O
    )Cc2ccccc2)Cc5sc(c4oc3c(cccc3)c4)cc5; c1
    ccc(cc1)CC(C(=O)O)N(Cc2ccc(s2)c3cc4ccccc
    4o3)C(=O)c5ccc(cc5Cl)Cl    		 (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID
    1334 155
    CHEMBL109367
    DB02473
    ZINC000005962501    		 1 C24 H24 N4 O InChI=1S/C24H24N4O/c1-14(
    2)22-21-13-20(8-7-15(21)9
    -10-27-22)28-24(29)19-6-4
    -16-11-18(23(25)26)5-3-17
    (16)12-19/h3-8,11-14H,9-1
    0H2,1-2H3,(H3,25,26)(H,28
    ,29);
    XRHANBWAKSYPEN-UHFFFAOYSA-N    		 CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C
    (N)=N)cc12; O=C(c2cc1ccc(C(=[N@H])N)cc1c
    c2)Nc4ccc3c(C(=NCC3)C(C)C)c4; CC(C)C1=NC
    Cc2c1cc(cc2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N    		 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE;
    6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
    1335 156
    CHEMBL95700
    DB02466    		 1 C24 H26 O3 InChI=1S/C24H26O3/c1-23(2
    )13-14-24(3,4)20-15-18(10
    -11-19(20)23)21(25)12-7-1
    6-5-8-17(9-6-16)22(26)27/
    h5-12,15H,13-14H2,1-4H3,(
    H,26,27)/b12-7+;
    ZXQHMEUGMCXKLO-KPKJPENVSA-N    		 CC1(CCC(c2c1ccc(c2)C(=O)C=Cc3ccc(cc3)C(=
    O)O)(C)C)C; CC1(C)CCC(C)(C)c2cc(ccc12)C(
    =O)C=Cc3ccc(cc3)C(O)=O; CC1(C)CCC(C)(C)c
    2cc(ccc12)C(=O)/C=C/c3ccc(cc3)C(O)=O; CC
    1(CCC(c2c1ccc(c2)C(=O)\C=C\c3ccc(cc3)C(=
    O)O)(C)C)C; O=C(O)c1ccc(cc1)\C=C\C(=O)c2
    ccc3c(c2)C(CCC3(C)C)(C)C    		 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID
    1336 157
    CHEMBL1229657
    DB06861
    ZINC000015894724    		 1 C12 H22 N2 O2 InChI=1S/C12H22N2O2/c13-1
    2(14)7-2-1-4-9(8-15)10-5-
    3-6-11(10)16/h8-11,16H,1-
    7H2,(H3,13,14)/t9-,10+,11
    -/m0/s1;
    FCDJKFJACUMSOZ-AXFHLTTASA-N    		 C1CC(C(C1)O)C(CCCCC(=N)N)C=O; O=CC(CCCCC
    (=[N@H])N)C1CCCC1O; NC(=N)CCCC[CH](C=O)[
    CH]1CCC[CH]1O; NC(=N)CCCC[C@@H](C=O)[C@H
    ]1CCC[C@@H]1O; C1C[C@@H]([C@H](C1)O)[C@@
    H](CCCCC(=N)N)C=O    		 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE;
    GR157368
    1337 158
    ZINC000006363626    		 4 C7 H11 N O4 S InChI=1S/C7H11NO4S/c1-4(9
    )5(2-7(11)12)8-6(10)3-13/
    h5,13H,2-3H2,1H3,(H,8,10)
    (H,11,12)/t5-/m0/s1;
    BSLDCFOJAJXQLY-YFKPBYRVSA-N    		 CC(=O)[C@H](CC(O)=O)NC(=O)CS; CC(=O)[C@H
    ](CC(=O)O)NC(=O)CS; CC(=O)[CH](CC(O)=O)N
    C(=O)CS; O=C(C(NC(=O)CS)CC(=O)O)C; CC(=O
    )C(CC(=O)O)NC(=O)CS    		 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID
    1338 159
    DB06862
    ZINC000002047615    		 1 C9 H11 N O5 S2 InChI=1S/C9H11NO5S2/c11-8
    -2-1-6(5-7(8)9(12)13)17(1
    4,15)10-3-4-16/h1-2,5,10-
    11,16H,3-4H2,(H,12,13);
    UCQUNSCHVXCSCJ-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)NCCS)C(=O)O)O; O=C(O)
    c1cc(ccc1O)S(=O)(=O)NCCS; OC(=O)c1cc(ccc
    1O)[S](=O)(=O)NCCS    		 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
    1339 15A
    CHEMBL1213402
    ZINC000016052635    		 2 C8 H17 N3 O4 InChI=1S/C8H17N3O4/c9-1-2
    -10-8-7(15)6(14)5(13)4(3-
    12)11-8/h4-7,12-15H,1-3,9
    H2,(H,10,11)/t4-,5-,6+,7+
    /m1/s1;
    ZLIQDFHJGBHZAQ-JWXFUTCRSA-N    		 NCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]
    1O; NCCN=C1N[CH](CO)[CH](O)[CH](O)[CH]1O
    ; OC1C(O)C(O)C(=N/CCN)/NC1CO; C(CN=C1C(C
    (C(C(N1)CO)O)O)O)N; C(C/N=C\1/[C@H]([C@H
    ]([C@@H]([C@H](N1)CO)O)O)O)N    		 (2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol
    1340 15B
    DB04073
    ZINC000058631849    		 4 C23 H37 N5 O9 InChI=1S/C23H37N5O9/c24-3
    -1-5-26-7-9-27(10-8-26)6-
    2-4-25-22(33)15-11-16(28(
    34)35)13-17(12-15)36-23-2
    1(32)20(31)19(30)18(14-29
    )37-23/h11-13,18-21,23,29
    -32H,1-10,14,24H2,(H,25,3
    3)/t18-,19+,20+,21-,23-/m
    1/s1;
    UEIGEWJJVQHIAX-DLBZZEGUSA-N    		 c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)
    O)O)O)C(=O)NCCCN3CCN(CC3)CCCN; c1c(cc(cc
    1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H](
    [C@H](O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCC
    N; NCCCN1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H
    ](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+](
    [O-])=O)CC1; [O-][N+](=O)c3cc(OC1OC(C(O)
    C(O)C1O)CO)cc(C(=O)NCCCN2CCN(CCCN)CC2)c3
    ; NCCCN1CCN(CCCNC(=O)c2cc(O[CH]3O[CH](CO
    )[CH](O)[CH](O)[CH]3O)cc(c2)[N+]([O-])=O
    )CC1    		 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE
    1341 15C
    CHEMBL1229661
    ZINC000058631919    		 1 C17 H13 N O3 InChI=1S/C17H13NO3/c1-10-
    4-3-5-14-15(10)17(21)18(1
    6(14)20)13-8-6-12(7-9-13)
    11(2)19/h3-9H,1-2H3;
    RQFQRVRMHYMTAU-UHFFFAOYSA-N    		 Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C(=O)C;
    CC(=O)c1ccc(cc1)N2C(=O)c3cccc(C)c3C2=O;
    O=C(c1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C)C    		 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione
    1342 15E
    CHEMBL2179381
    ZINC000004141959    		 5 C9 H9 Br N2 O InChI=1S/C9H9BrN2O/c1-12-
    5-6-4-7(10)2-3-8(6)11-9(1
    2)13/h2-4H,5H2,1H3,(H,11,
    13);
    FZPAKYJRNKYQBY-UHFFFAOYSA-N    		 CN1Cc2cc(ccc2NC1=O)Br; Brc1ccc2NC(=O)N(C
    c2c1)C; CN1Cc2cc(Br)ccc2NC1=O    		 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
    1343 15F 1 C15 H14 Cl3 N2 O InChI=1S/C15H14Cl3N2O/c16
    -15(17,18)14(19)21-11-13-
    6-8-20(9-7-13)10-12-4-2-1
    -3-5-12/h1-9,19H,10-11H2/
    q+1/b19-14-;
    TWCUCVXJAMETKX-RGEXLXHISA-N    		 ClC(Cl)(Cl)C(OCc1cc[n+](cc1)Cc2ccccc2)=[
    N@H]; c1ccc(cc1)C[n+]2ccc(cc2)COC(=N)C(C
    l)(Cl)Cl; [H]/N=C(/C(Cl)(Cl)Cl)\OCc1cc[n
    +](cc1)Cc2ccccc2; ClC(Cl)(Cl)C(=N)OCc1cc
    [n+](Cc2ccccc2)cc1    		 1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METHYL)PYRIDINIUM
    1344 15G
    CHEMBL2203563
    ZINC000095558235    		 4 C20 H17 F2 N3 O3 InChI=1S/C20H17F2N3O3/c1-
    27-19-9-24-11(10-28-12-2-
    3-15(21)16(22)7-12)6-13(1
    9)18-8-14-17(25-18)4-5-23
    -20(14)26/h2-3,6-9,25H,4-
    5,10H2,1H3,(H,23,26);
    GMIKNOQZLHKCFH-UHFFFAOYSA-N    		 COc1cnc(cc1c2cc3c([nH]2)CCNC3=O)COc4ccc(
    c(c4)F)F; COc1cnc(COc2ccc(F)c(F)c2)cc1c3
    [nH]c4CCNC(=O)c4c3; Fc4ccc(OCc3ncc(OC)c(
    c2cc1C(=O)NCCc1n2)c3)cc4F    		 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
    1345 15H
    ZINC000095561827    		 2 C24 H25 N5 O2 S InChI=1S/C24H25N5O2S/c1-1
    6(30)17-10-14-29(15-11-17
    )22-23(26-13-12-25-22)31-
    19-8-6-18(7-9-19)27-24-28
    -20-4-2-3-5-21(20)32-24/h
    2-9,12-13,16-17,30H,10-11
    ,14-15H2,1H3,(H,27,28)/t1
    6-/m0/s1;
    GNWKATFENPQMIQ-INIZCTEOSA-N    		 C[C@@H](C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)N
    c4nc5ccccc5s4)O; OC(C)C5CCN(c4nccnc4Oc1c
    cc(cc1)Nc2nc3ccccc3s2)CC5; C[C@H](O)C1CC
    N(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3;
    CC(C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)Nc4nc
    5ccccc5s4)O; C[CH](O)C1CCN(CC1)c2nccnc2O
    c3ccc(Nc4sc5ccccc5n4)cc3    		 (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
    1346 15I
    CHEMBL2420911
    ZINC000095920628    		 1 C14 H20 N6 InChI=1S/C14H20N6/c1-2-14
    (8-15-5-1)3-6-20(7-4-14)1
    3-11-12(17-9-16-11)18-10-
    19-13/h9-10,15H,1-8H2,(H,
    16,17,18,19);
    ZXMGQAIKNOIWHC-UHFFFAOYSA-N    		 c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCNC4)CC3; C
    1CNCC2(C1)CCN(CC2)c3ncnc4[nH]cnc34; n4c1
    c(ncnc1N3CCC2(CCCNC2)CC3)nc4    		 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine
    1347 15J
    CHEMBL2206214
    ZINC000095559579    		 2 C24 H25 N5 O2 InChI=1S/C24H25N5O2/c30-1
    6-17-11-14-29(15-12-17)23
    -22(6-3-13-25-23)31-19-9-
    7-18(8-10-19)26-24-27-20-
    4-1-2-5-21(20)28-24/h1-10
    ,13,17,30H,11-12,14-16H2,
    (H2,26,27,28);
    XGFBQNCOZRNUGL-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)Nc3ccc(cc3)Oc4cccnc4
    N5CCC(CC5)CO; n4cccc(Oc3ccc(Nc2nc1ccccc1
    n2)cc3)c4N5CCC(CC5)CO; OCC1CCN(CC1)c2ncc
    cc2Oc3ccc(Nc4[nH]c5ccccc5n4)cc3    		 (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol
    1348 15L 3 C6 H8 O7 InChI=1S/C6H8O7/c7-1-2(8)
    4(5(10)11)13-6(12)3(1)9/h
    1-4,7-9H,(H,10,11)/t1-,2+
    ,3+,4-/m0/s1;
    YLKFQNUGXOLRNI-KXMYSMCESA-N    		 [C@@H]1([C@H]([C@H](OC(=O)[C@@H]1O)C(=O)
    O)O)O; O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H
    ]1O)C(O)=O; C1(C(C(OC(=O)C1O)C(=O)O)O)O;
    O[CH]1[CH](O)[CH](OC(=O)[CH]1O)C(O)=O;
    O=C(O)C1OC(=O)C(O)C(O)C1O    		 D-galactaro-1,5-lactone;
    galactaro-1,5-lactone;
    (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-oxidotetrahydro-2H-pyran-2-carboxylate
    1349 15M
    CHEMBL1200963
    DB00905
    ZINC000004474405    		 1 C25 H37 N O4 InChI=1S/C25H37NO4/c1-2-2
    6-25(30)13-9-4-3-8-12-21-
    22(24(29)18-23(21)28)17-1
    6-20(27)15-14-19-10-6-5-7
    -11-19/h3,5-8,10-11,16-17
    ,20-24,27-29H,2,4,9,12-15
    ,18H2,1H3,(H,26,30)/b8-3-
    ,17-16+/t20-,21+,22+,23-,
    24+/m0/s1;
    AQOKCDNYWBIDND-FTOWTWDKSA-N    		 CCNC(=O)CCC\C=C/C[C@H]1[C@H](C[C@H]([C@@
    H]1\C=C\[C@H](CCc2ccccc2)O)O)O; O=C(NCC)
    CCC/C=C\CC2C(/C=C/C(O)CCc1ccccc1)C(O)CC2
    O; CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCc2cccc
    c2)O)O)O; CCNC(=O)CCCC=CC[CH]1[CH](O)C[C
    H](O)[CH]1C=C[CH](O)CCc2ccccc2; CCNC(=O)
    CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]
    1\C=C\[C@@H](O)CCc2ccccc2    		 (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMIDE;
    BIMATOPROST
    1350 15N
    ZINC000000054812    		 2 C9 H8 O4 InChI=1S/C9H8O4/c10-9(11)
    8-5-12-6-3-1-2-4-7(6)13-8
    /h1-4,8H,5H2,(H,10,11)/t8
    -/m1/s1;
    HMBHAQMOBKLWRX-MRVPVSSYSA-N    		 c1ccc2c(c1)OC[C@@H](O2)C(=O)O; OC(=O)[C@
    H]1COc2ccccc2O1; OC(=O)[CH]1COc2ccccc2O1
    ; c1ccc2c(c1)OCC(O2)C(=O)O; O=C(O)C1Oc2c
    cccc2OC1    		 (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
    1351 15O
    CHEMBL195338
    ZINC000001693310    		 1 C10 H7 Cl InChI=1S/C10H7Cl/c11-10-7
    -3-5-8-4-1-2-6-9(8)10/h1-
    7H;
    JTPNRXUCIXHOKM-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2Cl; Clc2cccc1ccccc12; Cl
    c1cccc2ccccc12    		 1-chloronaphthalene
    1352 15P 0 C69 H140 O35 InChI=1S/C69H140O35/c1-71
    -4-5-73-8-9-75-12-13-77-1
    6-17-79-20-21-81-24-25-83
    -28-29-85-32-33-87-36-37-
    89-40-41-91-44-45-93-48-4
    9-95-52-53-97-56-57-99-60
    -61-101-64-65-103-68-69-1
    04-67-66-102-63-62-100-59
    -58-98-55-54-96-51-50-94-
    47-46-92-43-42-90-39-38-8
    8-35-34-86-31-30-84-27-26
    -82-23-22-80-19-18-78-15-
    14-76-11-10-74-7-6-72-3-2
    -70/h70H,2-69H2,1H3;
    VUYXVWGKCKTUMF-UHFFFAOYSA-N    		 COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCO; O(CCOCCO)CCOCC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCOC    		 POLYETHYLENE GLYCOL (N=34);
    PEG 1500
    1353 15Q
    CHEMBL1782958
    ZINC000071294751    		 2 C13 H9 Cl F N O3 InChI=1S/C13H9ClFNO3/c14-
    13-8(2-4-11(17)9(13)6-16-
    19)7-1-3-12(18)10(15)5-7/
    h1-6,17-19H/b16-6+;
    CWBFECUIDZXHBY-OMCISZLKSA-N    		 c1cc(c(cc1c2ccc(c(c2Cl)C=NO)O)F)O; c1cc(
    c(cc1c2ccc(c(c2Cl)/C=N/O)O)F)O; ON=Cc1c(
    O)ccc(c2ccc(O)c(F)c2)c1Cl; O\N=C\c1c(O)c
    cc(c2ccc(O)c(F)c2)c1Cl; Clc2c(c(O)ccc2c1
    cc(F)c(O)cc1)\C=N\O    		 2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol
    1354 15R
    ZINC000095582651    		 4 C33 H30 F N5 O4 InChI=1S/C33H30FN5O4/c34-
    26-9-8-19(17-27-22-5-1-2-
    6-23(22)31(41)37-36-27)16
    -25(26)33(43)38-13-10-21(
    11-14-38)32(42)39-15-12-2
    0-4-3-7-24-29(20)28(39)18
    -35-30(24)40/h1-9,16,21,2
    8H,10-15,17-18H2,(H,35,40
    )(H,37,41)/t28-/m0/s1;
    CSCBNPVHZXDTDS-NDEPHWFRSA-N    		 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4
    CCC(CC4)C(=O)N5CCc6cccc7c6C5CNC7=O)F; O=
    C7c1cccc6c1C(N(C(=O)C5CCN(C(=O)c2c(F)ccc
    (c2)CC4=NNC(=O)c3c4cccc3)CC5)CC6)CN7; Fc
    1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCC(
    CC4)C(=O)N5CCc6cccc7C(=O)NC[CH]5c67; c1c
    cc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCC
    (CC4)C(=O)N5CCc6cccc7c6[C@@H]5CNC7=O)F;
    Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CC
    C(CC4)C(=O)N5CCc6cccc7C(=O)NC[C@H]5c67    		 (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one
    1355 15S
    ZINC000095585844    		 4 C27 H29 F N4 O3 InChI=1S/C27H29FN4O3/c1-1
    7(27(35)31-12-9-19(10-13-
    31)18-5-7-21(28)8-6-18)30
    -24(33)16-32-14-11-20-3-2
    -4-22-25(20)23(32)15-29-2
    6(22)34/h2-9,17,23H,10-16
    H2,1H3,(H,29,34)(H,30,33)
    /t17-,23-/m0/s1;
    GXUDQLGOCXKORM-SBUREZEXSA-N    		 Fc1ccc(cc1)C5=CCN(C(=O)C(NC(=O)CN4C2c3c(
    cccc3C(=O)NC2)CC4)C)CC5; C[C@@H](C(=O)N1
    CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4cccc5c
    4[C@@H]3CNC5=O; C[C@H](NC(=O)CN1CCc2cccc
    3C(=O)NC[C@H]1c23)C(=O)N4CCC(=CC4)c5ccc(
    F)cc5; C[CH](NC(=O)CN1CCc2cccc3C(=O)NC[C
    H]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5; CC(C
    (=O)N1CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4
    cccc5c4C3CNC5=O    		 N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide
    1356 15T
    CHEMBL2386636    		 2 C19 H23 N5 O InChI=1S/C19H23N5O/c1-12(
    25)19-23-16-11-22-18-15(8
    -10-21-18)17(16)24(19)14-
    6-4-13(5-7-14)3-2-9-20/h8
    ,10-14,25H,2-7H2,1H3,(H,2
    1,22)/t12-,13-,14-/m1/s1;
    LLRNGFSFYHDPKW-MGPQQGTHSA-N    		 C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc
    [nH]3)O; CC(c1nc2cnc3c(c2n1C4CCC(CC4)CCC
    #N)cc[nH]3)O; C[CH](O)c1nc2cnc3[nH]ccc3c
    2n1[CH]4CC[CH](CCC#N)CC4; C[C@@H](O)c1nc
    2cnc3[nH]ccc3c2n1[C@H]4CC[C@H](CCC#N)CC4
    ; N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)C
    C4    		 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
    1357 15U
    CHEMBL502016
    ZINC000003917722    		 4 C23 H36 N6 O5 S InChI=1S/C23H36N6O5S/c1-1
    4-8-10-29(18(12-14)22(31)
    32)21(30)17(6-4-9-26-23(2
    4)25)28-35(33,34)19-7-3-5
    -16-11-15(2)13-27-20(16)1
    9/h3,5,7,14-15,17-18,27-2
    8H,4,6,8-13H2,1-2H3,(H,31
    ,32)(H4,24,25,26)/t14-,15
    +,17+,18-/m1/s1;
    KXNPVXPOPUZYGB-MXSMSXNCSA-N    		 [H]/N=C(\N)/NCCC[C@@H](C(=O)N1CC[C@H](C[
    C@@H]1C(=O)O)C)NS(=O)(=O)c2cccc3c2NC[C@H
    ](C3)C; O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)
    (=O)c3cccc2c3NCC(C)C2)CCCNC(=[N@H])N; CC
    1CCN(C(C1)C(=O)O)C(=O)C(CCCNC(=N)N)NS(=O
    )(=O)c2cccc3c2NCC(C3)C; C[C@@H]1CCN([C@H
    ](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)N[S](=
    O)(=O)c2cccc3C[C@H](C)CNc23; C[CH]1CCN([
    CH](C1)C(O)=O)C(=O)[CH](CCCNC(N)=N)N[S](
    =O)(=O)c2cccc3C[CH](C)CNc23    		 (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid;
    S-argatroban
    1358 15V
    CHEMBL2178806    		 2 C17 H13 Cl N6 O InChI=1S/C17H13ClN6O/c1-1
    1-8-15(24(22-11)13-5-2-4-
    12(18)9-13)21-17(25)14-10
    -20-23-7-3-6-19-16(14)23/
    h2-10H,1H3,(H,21,25);
    YLBXBHSEZZNJPX-UHFFFAOYSA-N    		 Cc1cc(n(n1)c2cccc(c2)Cl)NC(=O)c3cnn4c3nc
    cc4; Clc1cccc(c1)n2nc(cc2NC(=O)c3c4ncccn
    4nc3)C; Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c
    4cccc(Cl)c4    		 N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
    1359 15W
    CHEMBL16751
    ZINC000005733557    		 1 C16 H12 O4 InChI=1S/C16H12O4/c1-19-1
    2-5-2-10(3-6-12)15-9-14(1
    8)13-7-4-11(17)8-16(13)20
    -15/h2-9,17H,1H3;
    SQVXWIUVAILQRH-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=CC(=O)c3ccc(cc3O2)O; COc1
    ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2; O=C1c3c(
    OC(=C1)c2ccc(OC)cc2)cc(O)cc3    		 7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one;
    7-hydroxy-4'-methoxyflavone
    1360 15X
    CHEMBL1229663
    ZINC000044667950    		 4 C21 H18 F N3 O4 InChI=1S/C21H18FN3O4/c1-2
    9-18-10-7-15(11-13-5-8-16
    (9-6-13)24-21(23)26)20(22
    )19(18)14-3-2-4-17(12-14)
    25(27)28/h2-10,12H,11H2,1
    H3,(H3,23,24,26);
    ANIKIUAKBPWSRA-UHFFFAOYSA-N    		 COc1ccc(Cc2ccc(NC(N)=O)cc2)c(F)c1c3cccc(
    c3)[N](=O)=O; O=N(=O)c3cccc(c1c(F)c(ccc1
    OC)Cc2ccc(NC(=O)N)cc2)c3; COc1ccc(c(c1c2
    cccc(c2)N(=O)=O)F)Cc3ccc(cc3)NC(=O)N    		 1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl]phenyl}urea
    1361 15Y 0 C10 H13 N O3 S InChI=1S/C10H13NO3S/c1-7-
    5-8-3-2-4-9(15(12,13)14)1
    0(8)11-6-7/h2-4,7,11H,5-6
    H2,1H3,(H,12,13,14)/t7-/m
    0/s1;
    HDGVSYYMMRPVBX-ZETCQYMHSA-N    		 CC1Cc2cccc(c2NC1)S(=O)(=O)O; C[CH]1CNc2c
    (C1)cccc2[S](O)(=O)=O; O=S(=O)(O)c1cccc2
    c1NCC(C2)C; C[C@H]1Cc2cccc(c2NC1)S(=O)(=
    O)O; C[C@@H]1CNc2c(C1)cccc2[S](O)(=O)=O    		 (3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid
    1362 15Z
    CHEMBL301624
    ZINC000006092199    		 2 C15 H10 O5 InChI=1S/C15H10O5/c16-9-2
    -3-10-12(18)7-14(20-15(10
    )6-9)8-1-4-11(17)13(19)5-
    8/h1-7,16-17,19H;
    PVFGJHYLIHMCQD-UHFFFAOYSA-N    		 c1cc(c(cc1C2=CC(=O)c3ccc(cc3O2)O)O)O; O=
    C1c3c(OC(=C1)c2ccc(O)c(O)c2)cc(O)cc3; Oc
    1ccc2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3    		 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one;
    7,3',4'-Trihydroxyflavone
    1363 160
    ZINC000015821976    		 2 C20 H24 N2 O8 S5 InChI=1S/C20H24N2O8S5/c1-
    13(23)16(11-18(24)25)22-3
    5(29,30)15-5-3-4-14(10-15
    )12-32-31-9-8-21-20(26)17
    -6-7-19(33-17)34(2,27)28/
    h3-7,10,16,22H,8-9,11-12H
    2,1-2H3,(H,21,26)(H,24,25
    )/t16-/m0/s1;
    VIJJMTFSKSTKFB-INIZCTEOSA-N    		 CC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1cccc(c1)
    CSSCCNC(=O)c2ccc(s2)S(=O)(=O)C; CC(=O)[C
    H](CC(O)=O)N[S](=O)(=O)c1cccc(CSSCCNC(=O
    )c2sc(cc2)[S](C)(=O)=O)c1; O=C(c1sc(cc1)
    S(=O)(=O)C)NCCSSCc2cccc(c2)S(=O)(=O)NC(C
    (=O)C)CC(=O)O; CC(=O)C(CC(=O)O)NS(=O)(=O
    )c1cccc(c1)CSSCCNC(=O)c2ccc(s2)S(=O)(=O)
    C; CC(=O)[C@H](CC(O)=O)N[S](=O)(=O)c1ccc
    c(CSSCCNC(=O)c2sc(cc2)[S](C)(=O)=O)c1    		 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID
    1364 161
    DB03124
    ZINC000012503088    		 2 C20 H20 N2 O9 S InChI=1S/C20H20N2O9S/c1-1
    1(23)16(9-18(25)26)22-19(
    27)13-4-2-12(3-5-13)10-21
    -32(30,31)14-6-7-17(24)15
    (8-14)20(28)29/h2-8,16,21
    ,24H,9-10H2,1H3,(H,22,27)
    (H,25,26)(H,28,29)/t16-/m
    0/s1;
    LBAHOXPDTNUYCX-INIZCTEOSA-N    		 CC(=O)[CH](CC(O)=O)NC(=O)c1ccc(CN[S](=O)
    (=O)c2ccc(O)c(c2)C(O)=O)cc1; O=C(O)c1cc(
    ccc1O)S(=O)(=O)NCc2ccc(C(=O)NC(C(=O)C)CC
    (=O)O)cc2; CC(=O)[C@H](CC(O)=O)NC(=O)c1c
    cc(CN[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1;
    CC(=O)C(CC(=O)O)NC(=O)c1ccc(cc1)CNS(=O)
    (=O)c2ccc(c(c2)C(=O)O)O; CC(=O)[C@H](CC(
    =O)O)NC(=O)c1ccc(cc1)CNS(=O)(=O)c2ccc(c(
    c2)C(=O)O)O    		 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID
    1365 162
    ZINC000033821163    		 1 C23 H32 N6 O4 InChI=1S/C23H32N6O4/c1-28
    -14-16(11-19(28)21(24)25)
    12-27-22(32)18-8-5-9-29(1
    8)23(33)17(26-13-20(30)31
    )10-15-6-3-2-4-7-15/h5,8-
    9,11,14-15,17,26H,2-4,6-7
    ,10,12-13H2,1H3,(H3,24,25
    )(H,27,32)(H,30,31)/t17-/
    m1/s1;
    NWTFRWIXCVUIDS-QGZVFWFLSA-N    		 Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)C(CC3
    CCCCC3)NCC(=O)O; Cn1cc(CNC(=O)c2cccn2C(=
    O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1C(N)=N; O
    =C(c2cccn2C(=O)C(NCC(=O)O)CC1CCCCC1)NCc3
    cc(C(=[N@H])N)n(c3)C; Cn1cc(CNC(=O)c2ccc
    n2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cc1C(N)=N
    ; Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@
    @H](CC3CCCCC3)NCC(=O)O    		 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID
    1366 163
    ZINC000033821164    		 1 C23 H32 N6 O4 InChI=1S/C23H32N6O4/c1-28
    -16(9-10-18(28)21(24)25)1
    3-27-22(32)19-8-5-11-29(1
    9)23(33)17(26-14-20(30)31
    )12-15-6-3-2-4-7-15/h5,8-
    11,15,17,26H,2-4,6-7,12-1
    4H2,1H3,(H3,24,25)(H,27,3
    2)(H,30,31)/t17-/m1/s1;
    AXMHAIYMRMPDQD-QGZVFWFLSA-N    		 Cn1c(ccc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H
    ](CC3CCCCC3)NCC(=O)O; Cn1c(CNC(=O)c2cccn
    2C(=O)[CH](CC3CCCCC3)NCC(O)=O)ccc1C(N)=N
    ; Cn1c(ccc1C(=N)N)CNC(=O)c2cccn2C(=O)C(C
    C3CCCCC3)NCC(=O)O; Cn1c(CNC(=O)c2cccn2C(
    =O)[C@@H](CC3CCCCC3)NCC(O)=O)ccc1C(N)=N;
    O=C(c2cccn2C(=O)C(NCC(=O)O)CC1CCCCC1)NC
    c3ccc(C(=[N@H])N)n3C    		 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID
    1367 164
    DB06864
    ZINC000004096915    		 5 C11 H12 O6 InChI=1S/C11H12O6/c12-7(4
    -5-9(14)15)6-2-1-3-8(13)1
    0(6)11(16)17/h1-3,8,10,13
    H,4-5H2,(H,14,15)(H,16,17
    )/t8-,10-/m1/s1;
    QJYRAJSESKVEAE-PSASIEDQSA-N    		 O=C(C1=CC=CC(O)C1C(=O)O)CCC(=O)O; C1=C[C
    @H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O;
    C1=CC(C(C(=C1)C(=O)CCC(=O)O)C(=O)O)O; O
    [CH]1C=CC=C([CH]1C(O)=O)C(=O)CCC(O)=O; O
    [C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O    		 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID
    1368 165
    ZINC000033359947    		 1 C28 H35 N5 O4 S2 InChI=1S/C28H35N5O4S2/c29
    -28-31-22-14-13-21(17-25(
    22)38-28)30-26(34)24-12-7
    -15-33(24)27(35)23(16-19-
    8-3-1-4-9-19)32-39(36,37)
    18-20-10-5-2-6-11-20/h2,5
    -6,10-11,13-14,17,19,23-2
    4,32H,1,3-4,7-9,12,15-16,
    18H2,(H2,29,31)(H,30,34)/
    t23-,24+/m1/s1;
    HDSAIJKTEVRQHF-RPWUZVMVSA-N    		 Nc1sc2cc(NC(=O)[CH]3CCCN3C(=O)[CH](CC4CC
    CCC4)N[S](=O)(=O)Cc5ccccc5)ccc2n1; O=S(=
    O)(NC(C(=O)N1CCCC1C(=O)Nc2ccc3nc(sc3c2)N
    )CC4CCCCC4)Cc5ccccc5; Nc1sc2cc(NC(=O)[C@
    @H]3CCCN3C(=O)[C@@H](CC4CCCCC4)N[S](=O)(
    =O)Cc5ccccc5)ccc2n1; c1ccc(cc1)CS(=O)(=O
    )N[C@H](CC2CCCCC2)C(=O)N3CCC[C@H]3C(=O)N
    c4ccc5c(c4)sc(n5)N; c1ccc(cc1)CS(=O)(=O)
    NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)Nc4ccc5c(c
    4)sc(n5)N    		 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE
    1369 166
    DB06865
    ZINC000006536377    		 1 C22 H26 N2 O4 InChI=1S/C22H26N2O4/c23-2
    0(24)4-2-1-3-17(22(27)28)
    21-18-11-14(5-6-15(18)12-
    19(21)26)13-7-9-16(25)10-
    8-13/h5-11,17,19,21,25-26
    H,1-4,12H2,(H3,23,24)(H,2
    7,28)/t17-,19+,21+/m1/s1;
    ZSRRBAKATXAISL-LMNJBCLMSA-N    		 c1cc(ccc1c2ccc3c(c2)C(C(C3)O)C(CCCCC(=N)
    N)C(=O)O)O; NC(=N)CCCC[CH]([CH]1[CH](O)C
    c2ccc(cc12)c3ccc(O)cc3)C(O)=O; O=C(O)C(C
    2c1cc(ccc1CC2O)c3ccc(O)cc3)CCCCC(=[N@H])
    N; NC(=N)CCCC[C@H]([C@@H]1[C@@H](O)Cc2cc
    c(cc12)c3ccc(O)cc3)C(O)=O; c1cc(ccc1c2cc
    c3c(c2)[C@@H]([C@H](C3)O)[C@@H](CCCCC(=N
    )N)C(=O)O)O    		 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID;
    GR166081
    1370 167
    DB06866
    ZINC000033922526    		 1 C23 H28 N2 O4 InChI=1S/C23H28N2O4/c1-29
    -17-6-4-5-14(12-17)15-9-1
    0-18-16(11-15)13-20(26)22
    (18)19(23(27)28)7-2-3-8-2
    1(24)25/h4-6,9-12,19-20,2
    2,26H,2-3,7-8,13H2,1H3,(H
    3,24,25)(H,27,28)/t19-,20
    +,22-/m1/s1;
    NMOUMGFCBOWPAB-RZUBCFFCSA-N    		 COc1cccc(c1)c2ccc3[CH]([CH](O)Cc3c2)[CH]
    (CCCCC(N)=N)C(O)=O; COc1cccc(c1)c2ccc3[C
    @@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(
    O)=O; O=C(O)C(C2c1ccc(cc1CC2O)c3cccc(OC)
    c3)CCCCC(=[N@H])N; COc1cccc(c1)c2ccc3c(c
    2)CC(C3C(CCCCC(=N)N)C(=O)O)O; COc1cccc(c
    1)c2ccc3c(c2)C[C@@H]([C@H]3[C@@H](CCCCC(
    =N)N)C(=O)O)O    		 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID;
    GR167088
    1371 168
    DB03045
    ZINC000005857066    		 2 C18 H32 N2 O7 InChI=1S/C18H32N2O7/c1-12
    (21)26-10-9-19-13(22)7-8-
    20-15(24)14(23)18(5,6)11-
    27-16(25)17(2,3)4/h14,23H
    ,7-11H2,1-6H3,(H,19,22)(H
    ,20,24)/t14-/m0/s1;
    MILJVOHYMMUVQM-AWEZNQCLSA-N    		 CC(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COC
    (=O)C(C)(C)C; CC(=O)OCCNC(=O)CCNC(=O)C(C
    (C)(C)COC(=O)C(C)(C)C)O; CC(=O)OCCNC(=O)
    CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C;
    CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC
    (=O)C(C)(C)C)O; O=C(NCCC(=O)NCCOC(=O)C)C
    (O)C(COC(=O)C(C)(C)C)(C)C    		 PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID
    1372 169
    DB03417
    ZINC000012503583    		 1 C18 H33 N7 O5 InChI=1S/C18H33N7O5/c1-18
    (2,3)23-17(30)25-9-7-24(8
    -10-25)16(29)22-13(14(27)
    28)12(11-26)5-4-6-21-15(1
    9)20/h11-13H,4-10H2,1-3H3
    ,(H,22,29)(H,23,30)(H,27,
    28)(H4,19,20,21)/t12-,13-
    /m0/s1;
    BVNQCAHTTOIOEK-STQMWFEESA-N    		 CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@
    @H](CCCNC(=N)N)C=O)C(=O)O; CC(C)(C)NC(=O
    )N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCNC(N)=
    N)C=O)C(O)=O; O=C(NC(C)(C)C)N1CCN(C(=O)N
    C(C(=O)O)C(C=O)CCCNC(=[N@H])N)CC1; CC(C)
    (C)NC(=O)N1CCN(CC1)C(=O)N[CH]([CH](CCCNC
    (N)=N)C=O)C(O)=O; CC(C)(C)NC(=O)N1CCN(CC
    1)C(=O)NC(C(CCCNC(=N)N)C=O)C(=O)O    		 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GUANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID
    1373 16A
    CHEMBL1183605
    DB01718
    ZINC000006846023    		 37 C19 H42 N InChI=1S/C19H42N/c1-5-6-7
    -8-9-10-11-12-13-14-15-16
    -17-18-19-20(2,3)4/h5-19H
    2,1-4H3/q+1;
    RLGQACBPNDBWTB-UHFFFAOYSA-N    		 C(CCCC[N+](C)(C)C)CCCCCCCCCCC; CCCCCCCCC
    CCCCCCC[N+](C)(C)C    		 CETYL-TRIMETHYL-AMMONIUM
    1374 16B
    CHEMBL2221214    		 5 C9 H14 N3 O9 P InChI=1S/C9H14N3O9P/c13-6
    -4(3-20-22(17,18)19)21-8(
    7(6)14)12-2-1-5(11-16)10-
    9(12)15/h1-2,4,6-8,13-14,
    16H,3H2,(H,10,11,15)(H2,1
    7,18,19)/t4-,6-,7-,8-/m1/
    s1;
    DYOUVDKCXLKHKY-XVFCMESISA-N    		 ONC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1NO)C2C(
    C(C(O2)COP(=O)(O)O)O)O; ONC1=NC(=O)N(C=C
    1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@H]2O; C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)(O)O)O)O; O=P(O)(O
    )OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O    		 N-hydroxycytidine 5'-(dihydrogen phosphate)
    1375 16C
    CHEMBL35292
    ZINC000008860497    		 14 C34 H67 N O3 InChI=1S/C34H67NO3/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-33(37)32(31-36)
    35-34(38)30-28-26-24-22-2
    0-18-16-14-12-10-8-6-4-2/
    h27,29,32-33,36-37H,3-26,
    28,30-31H2,1-2H3,(H,35,38
    )/b29-27+/t32-,33+/m0/s1;
    YDNKGFDKKRUKPY-TURZORIXSA-N    		 CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCC
    CCCC)O; CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[
    C@@H](\C=C\CCCCCCCCCCCCC)O; O=C(NC(CO)C(
    O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=
    C\CCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)N[C
    H](CO)[CH](O)C=CCCCCCCCCCCCCC    		 N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE;
    C16-CERAMIDE;
    N-PALMITOYL-D-ERYTHRO-SPHINGOSINE;
    (2S,3R,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL;
    (2S,3R,4E)-2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL
    1376 16D
    CHEMBL303004
    DB03260
    ZINC000001543408    		 22 C6 H16 N2 InChI=1S/C6H16N2/c7-5-3-1
    -2-4-6-8/h1-8H2;
    NAQMVNRVTILPCV-UHFFFAOYSA-N    		 C(CCCN)CCN; NCCCCCCN HEXANE-1,6-DIAMINE;
    1,6-DIAMINOHEXANE
    1377 16E
    ZINC000098207924    		 0 C21 H37 N O7 InChI=1S/C21H37NO7/c23-18
    (22-17(21(28)29)15-16-20(
    26)27)13-11-9-7-5-3-1-2-4
    -6-8-10-12-14-19(24)25/h1
    7H,1-16H2,(H,22,23)(H,24,
    25)(H,26,27)(H,28,29)/t17
    -/m0/s1;
    SGIVALYPXQHYAY-KRWDZBQOSA-N    		 C(CCCCCCCC(=O)O)CCCCCCC(=O)NC(CCC(=O)O)C
    (=O)O; OC(=O)CCCCCCCCCCCCCCC(=O)N[CH](CC
    C(O)=O)C(O)=O; OC(=O)CCCCCCCCCCCCCCC(=O)
    N[C@@H](CCC(O)=O)C(O)=O; C(CCCCCCCC(=O)O
    )CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O; O=C
    (NC(C(=O)O)CCC(=O)O)CCCCCCCCCCCCCCC(=O)O    		 N-(16-Carboxyhexadecanoyl)-L-glutamic acid
    1378 16F
    ZINC000058633273    		 2 C14 H19 N3 O6 S InChI=1S/C14H19N3O6S/c18-
    6-9-10(20)11(21)12(22)13(
    23-9)16-14(24)17-15-5-7-2
    -1-3-8(19)4-7/h1-5,9-13,1
    8-22H,6H2,(H2,16,17,24)/b
    15-5-/t9-,10-,11+,12-,13-
    /m1/s1;
    FGOQDTKKNPWEBN-ARDSGTFASA-N    		 S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C\c2cccc(O)
    c2; c1cc(cc(c1)O)C=NNC(=S)NC2C(C(C(C(O2)
    CO)O)O)O; c1cc(cc(c1)O)/C=N\NC(=S)N[C@H]
    2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O;
    OC[CH]1O[CH](NC(=S)NN=Cc2cccc(O)c2)[CH](
    O)[CH](O)[CH]1O; OC[C@H]1O[C@@H](NC(=S)N
    \N=C/c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]
    1O    		 N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    3-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
    N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    1379 16G
    ZINC000004097100    		 38 C8 H16 N O9 P InChI=1S/C8H16NO9P/c1-3(1
    0)9-5-7(12)6(11)4(18-8(5)
    13)2-17-19(14,15)16/h4-8,
    11-13H,2H2,1H3,(H,9,10)(H
    2,14,15,16)/t4-,5-,6-,7-,
    8+/m1/s1;
    BRGMHAYQAZFZDJ-PVFLNQBWSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]1O; CC(=O)NC1C(C(C(OC1O)COP(=O
    )(O)O)O)O; O=P(O)(O)OCC1OC(O)C(NC(=O)C)C
    (O)C1O; CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@@H]1O; CC(=O)N[C@
    @H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)
    (O)O)O)O    		 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose;
    N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE;
    N-acetyl-6-O-phosphono-alpha-D-glucosamine;
    2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucose;
    2-acetamido-2-deoxy-6-O-phosphono-D-glucose;
    2-acetamido-2-deoxy-6-O-phosphono-glucose
    1380 16H
    CHEMBL122784
    ZINC000043362096    		 2 C26 H45 N O3 InChI=1S/C26H45NO3/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    17-20-26(30)27-24(22-28)2
    1-25(29)23-18-15-14-16-19
    -23/h14-16,18-19,24-25,28
    -29H,2-13,17,20-22H2,1H3,
    (H,27,30)/t24-,25-/m1/s1;
    BDMBWENRFFKJON-JWQCQUIFSA-N    		 CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O
    )c1ccccc1; CCCCCCCCCCCCCCCC(=O)NC(CC(c1c
    cccc1)O)CO; O=C(NC(CC(O)c1ccccc1)CO)CCCC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)N[C@H](
    C[C@H](c1ccccc1)O)CO; CCCCCCCCCCCCCCCC(=
    O)N[CH](CO)C[CH](O)c1ccccc1    		 N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide
    1381 16I
    CHEMBL3431396
    ZINC000018051553    		 2 C19 H13 N3 O2 S InChI=1S/C19H13N3O2S/c23-
    18-14-4-1-2-5-15(14)21-17
    (22-18)12-7-9-13(10-8-12)
    20-19(24)16-6-3-11-25-16/
    h1-11H,(H,20,24)(H,21,22,
    23);
    ZYFVSGVBEBJHCD-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c
    4cccs4; O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)
    N2)c4sccc4; O=C(Nc3ccc(C2=Nc1ccccc1C(=O)
    N2)cc3)c4sccc4    		 N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE
    1382 16J
    CHEMBL3103347
    ZINC000000619421    		 1 C15 H20 Cl N3 O2 InChI=1S/C15H20ClN3O2/c16
    -13-1-3-14(4-2-13)17-5-7-
    18(8-6-17)15(20)19-9-11-2
    1-12-10-19/h1-4H,5-12H2;
    KDSIRFZJOTZBPT-UHFFFAOYSA-N    		 c1cc(ccc1N2CCN(CC2)C(=O)N3CCOCC3)Cl; Clc
    1ccc(cc1)N2CCN(CC2)C(=O)N3CCOCC3; O=C(N2
    CCN(c1ccc(Cl)cc1)CC2)N3CCOCC3    		 [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone
    1383 16K
    CHEMBL45408
    ZINC000013559871    		 1 C15 H13 N5 O2 S InChI=1S/C15H13N5O2S/c1-9
    -14(23-10(2)17-9)13-6-7-1
    6-15(19-13)18-11-4-3-5-12
    (8-11)20(21)22/h3-8H,1-2H
    3,(H,16,18,19);
    DEIGLICSSNUYPO-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=
    O)[O-]; Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[
    N+]([O-])=O)n2; [O-][N+](=O)c1cccc(c1)Nc
    3nc(c2sc(nc2C)C)ccn3    		 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
    1384 16L
    ZINC000095921082    		 2 C19 H19 N O2 InChI=1S/C19H19NO2/c1-4-1
    8(21)20-17-7-5-6-15(12-17
    )8-9-16-10-13(2)19(22)14(
    3)11-16/h4-12,22H,1H2,2-3
    H3,(H,20,21)/b9-8+;
    DRLFABBDFNCSSQ-CMDGGOBGSA-N    		 Cc1cc(cc(c1O)C)C=Cc2cccc(c2)NC(=O)C=C; C
    c1cc(C=Cc2cccc(NC(=O)C=C)c2)cc(C)c1O; Cc
    1cc(\C=C\c2cccc(NC(=O)C=C)c2)cc(C)c1O; O
    =C(\C=C)Nc1cccc(c1)\C=C\c2cc(c(O)c(c2)C)
    C; Cc1cc(cc(c1O)C)/C=C/c2cccc(c2)NC(=O)C
    =C    		 N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide
    1385 16M
    ZINC000001674079    		 1 C8 H10 S InChI=1S/C8H10S/c1-2-9-8-
    6-4-3-5-7-8/h3-7H,2H2,1H3;
    AEHWKBXBXYNPCX-UHFFFAOYSA-N    		 sulfide; CCSc1ccccc1 (ethylsulfanyl)benzene;
    ethy lphenyl sulfide
    1386 16N
    CHEMBL370687
    ZINC000001680824    		 4 C9 H10 InChI=1S/C9H10/c1-2-5-9-7
    -3-6-8(9)4-1/h1-2,4-5H,3,
    6-7H2;
    PQNFLJBBNBOBRQ-UHFFFAOYSA-N    		 c1ccc2c(c1)CCC2; C1Cc2ccccc2C1; c1cccc2c
    1CCC2    		 2,3-dihydro-1H-indene;
    indan
    1387 16O
    ZINC000058632149    		 2 C14 H18 Br N3 O5 S InChI=1S/C14H18BrN3O5S/c1
    5-8-3-1-7(2-4-8)5-16-18-1
    4(24)17-13-12(22)11(21)10
    (20)9(6-19)23-13/h1-5,9-1
    3,19-22H,6H2,(H2,17,18,24
    )/b16-5+/t9-,10-,11+,12-,
    13-/m1/s1;
    BNLZUNIPJMEPID-QCOQDYPWSA-N    		 OC[CH]1O[CH](NC(=S)NN=Cc2ccc(Br)cc2)[CH]
    (O)[CH](O)[CH]1O; S=C(NC1OC(C(O)C(O)C1O)
    CO)N/N=C/c2ccc(Br)cc2; c1cc(ccc1C=NNC(=S
    )NC2C(C(C(C(O2)CO)O)O)O)Br; OC[C@H]1O[C@
    @H](NC(=S)N/N=C/c2ccc(Br)cc2)[C@H](O)[C@
    @H](O)[C@@H]1O; c1cc(ccc1/C=N/NC(=S)N[C@
    H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
    )Br    		 N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    4-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
    N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    1388 16P
    DB06867    		 0 C14 H30 O6 InChI=1S/C14H30O6/c1-3-15
    -5-7-17-9-11-19-13-14-20-
    12-10-18-8-6-16-4-2/h3-14
    H2,1-2H3;
    IXFAFGFZFQHRLB-UHFFFAOYSA-N    		 CCOCCOCCOCCOCCOCCOCC; O(CCOCC)CCOCCOCCOC
    COCC    		 3,6,9,12,15,18-HEXAOXAICOSANE
    1389 16Q
    CHEMBL499585
    ZINC000001599383    		 1 C8 H10 O InChI=1S/C8H10O/c1-2-9-8-
    6-4-3-5-7-8/h3-7H,2H2,1H3;
    DLRJIFUOBPOJNS-UHFFFAOYSA-N    		 ether; CCOc1ccccc1 ethoxybenzene
    1390 16R
    CHEMBL192899
    ZINC000001688763    		 2 C7 H8 S InChI=1S/C7H8S/c1-8-7-5-3
    -2-4-6-7/h2-6H,1H3;
    HNKJADCVZUBCPG-UHFFFAOYSA-N    		 CSc1ccccc1 (methylsulfanyl)benzene;
    methyl phenyl sulfide
    1391 16S
    CHEMBL222556
    ZINC000000057659    		 2 C15 H10 O4 InChI=1S/C15H10O4/c16-11-
    6-5-9(7-13(11)18)15-8-12(
    17)10-3-1-2-4-14(10)19-15
    /h1-8,16,18H;
    SRNPMQHYWVKBAV-UHFFFAOYSA-N    		 Oc1ccc(cc1O)C2=CC(=O)c3ccccc3O2; c1ccc2c
    (c1)C(=O)C=C(O2)c3ccc(c(c3)O)O; O=C1c3c(
    OC(=C1)c2ccc(O)c(O)c2)cccc3    		 2-(3,4-dihydroxyphenyl)-4H-chromen-4-one;
    3',4'-Dihydroxyflavone
    1392 16T
    CHEMBL2331747
    ZINC000095586555    		 2 C22 H22 Cl N3 O6 S InChI=1S/C22H22ClN3O6S/c1
    -14-12-26(22(29)24-21(14)
    28)16-5-3-9-25(13-16)33(3
    0,31)18-7-8-19(27)20(11-1
    8)32-17-6-2-4-15(23)10-17
    /h2,4,6-8,10-12,16,27H,3,
    5,9,13H2,1H3,(H,24,28,29)
    /t16-/m0/s1;
    IDMZBDJWQBWWLK-INIZCTEOSA-N    		 O=S(=O)(c2cc(Oc1cccc(Cl)c1)c(O)cc2)N4CCC
    C(N3C=C(C(=O)NC3=O)C)C4; CC1=CN([C@H]2CC
    CN(C2)[S](=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4
    )c3)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CCCN
    (C2)S(=O)(=O)c3ccc(c(c3)Oc4cccc(c4)Cl)O;
    CC1=CN([CH]2CCCN(C2)[S](=O)(=O)c3ccc(O)
    c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O; CC1=CN(C(
    =O)NC1=O)[C@H]2CCCN(C2)S(=O)(=O)c3ccc(c(
    c3)Oc4cccc(c4)Cl)O    		 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
    1393 16U
    CHEMBL1229677
    DB06868
    ZINC000039137935    		 1 C18 H25 Cl N2 O2 InChI=1S/C18H25ClN2O2/c1-
    13(2)8-9-17(22)21-10-4-7-
    16(21)18(23)20-12-14-5-3-
    6-15(19)11-14/h3,5-6,11,1
    3,16H,4,7-10,12H2,1-2H3,(
    H,20,23)/t16-/m0/s1;
    PQUULPKGCNPPBX-INIZCTEOSA-N    		 O=C(NCc1cccc(Cl)c1)C2N(C(=O)CCC(C)C)CCC2
    ; CC(C)CCC(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl
    )c2; CC(C)CCC(=O)N1CCCC1C(=O)NCc2cccc(c2
    )Cl; CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2ccc
    c(Cl)c2; CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc
    2cccc(c2)Cl    		 N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
    1394 16V
    CHEMBL3940890
    DB17999
    ZINC000098207925    		 2 C15 H17 F N2 O3 InChI=1S/C15H17FN2O3/c1-9
    -12(10(2)18-17-9)4-3-7-21
    -14-8-11(15(19)20)5-6-13(
    14)16/h5-6,8H,3-4,7H2,1-2
    H3,(H,17,18)(H,19,20);
    WBFUHHBPNXWNCC-UHFFFAOYSA-N    		 Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)O; C
    c1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O; O=C(
    O)c2cc(OCCCc1c(nnc1C)C)c(F)cc2    		 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
    1395 16W
    CHEMBL2069623
    ZINC000043207291    		 4 C17 H18 Cl N5 O2 InChI=1S/C17H18ClN5O2/c18
    -11-2-1-3-13(8-11)25-9-14
    -15-16(19)20-10-21-17(15)
    23(22-14)12-4-6-24-7-5-12
    /h1-3,8,10,12H,4-7,9H2,(H
    2,19,20,21);
    AUMDBEHGJRZSOO-UHFFFAOYSA-N    		 Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4
    ; Clc4cccc(OCc1nn(c2ncnc(N)c12)C3CCOCC3)
    c4; c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CC
    OCC4)N    		 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    1396 16X
    ZINC000038792293    		 2 C14 H12 N6 O2 S InChI=1S/C14H12N6O2S/c1-8
    -12(23-13(15)17-8)11-5-6-
    16-14(19-11)18-9-3-2-4-10
    (7-9)20-21-22-20/h2-7H,1H
    3,(H2,15,17)(H,16,18,19);
    ZESXKVDYAMYFKD-UHFFFAOYSA-N    		 Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)n4oo4)n2; C
    c1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)n4oo4;
    n2c(c1sc(nc1C)N)ccnc2Nc4cccc(N3OO3)c4    		 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine
    1397 16Y
    CHEMBL4281719
    ZINC000003861297    		 2 C16 H32 O3 InChI=1S/C16H32O3/c17-15-
    13-11-9-7-5-3-1-2-4-6-8-1
    0-12-14-16(18)19/h17H,1-1
    5H2,(H,18,19);
    UGAGPNKCDRTDHP-UHFFFAOYSA-N    		 O=C(O)CCCCCCCCCCCCCCCO; C(CCCCCCCC(=O)O)
    CCCCCCCO; OCCCCCCCCCCCCCCCC(O)=O    		 16-hydroxyhexadecanoic acid
    1398 16Z
    ZINC000095921322    		 2 C13 H19 N O3 InChI=1S/C13H19NO3/c1-8-1
    2(15)13(16)11(14(8)2)9-4-
    6-10(17-3)7-5-9/h4-8,11-1
    3,15-16H,1-3H3/t8-,11-,12
    +,13-/m0/s1;
    GJZNAEFHIYPPEM-KNDHEWATSA-N    		 COc1ccc(cc1)[CH]2[CH](O)[CH](O)[CH](C)N2
    C; CC1C(C(C(N1C)c2ccc(cc2)OC)O)O; OC2C(c
    1ccc(OC)cc1)N(C)C(C)C2O; C[C@H]1[C@H]([C
    @H]([C@@H](N1C)c2ccc(cc2)OC)O)O; COc1ccc
    (cc1)[C@H]2[C@H](O)[C@H](O)[C@H](C)N2C    		 (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol;
    4-epi-(+)-Codonopsinine
    1399 170
    CHEMBL103461
    ZINC000001489348    		 1 C21 H17 Cl2 F2 N9 O3 InChI=1S/C21H17Cl2F2N9O3/
    c22-14-4-5-15(33-12-29-30
    -31-33)13(7-14)8-26-18(35
    )10-32-17(23)9-27-19(20(3
    2)36)28-11-21(24,25)16-3-
    1-2-6-34(16)37/h1-7,9,12H
    ,8,10-11H2,(H,26,35)(H,27
    ,28);
    QOKFRQVFMZFNBC-UHFFFAOYSA-N    		 [O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(C2=
    O)CC(=O)NCc3cc(Cl)ccc3n4nnnc4; c1cc[n+](
    c(c1)C(CNC2=NC=C(N(C2=O)CC(=O)NCc3cc(ccc
    3n4cnnn4)Cl)Cl)(F)F)[O-]; [O-][n+]1ccccc
    1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3cc(Cl)c
    cc3n4cnnn4)C2=O    		 (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE
    1400 171
    DB02283
    ZINC000002170599    		 2 C8 H11 N O3 S InChI=1S/C8H11NO3S/c10-13
    (11,12)7-6-9-8-4-2-1-3-5-
    8/h1-5,9H,6-7H2,(H,10,11,
    12);
    IAVHKMVGTPXJIC-UHFFFAOYSA-N    		 O[S](=O)(=O)CCNc1ccccc1; O=S(=O)(O)CCNc1
    ccccc1; c1ccc(cc1)NCCS(=O)(=O)O    		 2-PHENYLAMINO-ETHANESULFONIC ACID
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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