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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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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
    601 0IW
    ZINC000013844995    		 12 C32 H40 N4 O4 S InChI=1S/C32H40N4O4S/c1-3
    5-20-22-36(23-21-35)32(38
    )34-30(25-27-13-7-3-8-14-
    27)31(37)33-28(18-17-26-1
    1-5-2-6-12-26)19-24-41(39
    ,40)29-15-9-4-10-16-29/h2
    -16,28,30H,17-25H2,1H3,(H
    ,33,37)(H,34,38)/t28-,30-
    /m0/s1;
    VZSXPUDQSLKVIR-JDXGNMNLSA-N    		 CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc
    3ccccc3)CCS(=O)(=O)c4ccccc4; CN1CCN(CC1)
    C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3
    ccccc3)CC[S](=O)(=O)c4ccccc4; O=C(N1CCN(
    C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c
    3ccccc3)Cc4ccccc4; CN1CCN(CC1)C(=O)N[CH]
    (Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=
    O)(=O)c4ccccc4    		 Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide;
    APC-3316, bound form;
    4-Methylpiperazine-1-carboxylic acid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]-2-phenylethyl]amide, bound form
    602 0IZ 6 C13 H27 B N3 O6 InChI=1S/C13H27BN3O6/c1-7
    (2)10(15)12(18)17-9-6-16-
    11(13(19)20)8(9)4-3-5-14(
    21,22)23/h7-11,16,21-23H,
    3-6,15H2,1-2H3,(H,17,18)(
    H,19,20)/q-1/t8-,9+,10+,1
    1+/m1/s1;
    BIHQJUDSCKNIPN-RCWTZXSCSA-N    		 [B-](CCCC1C(CNC1C(=O)O)NC(=O)C(C(C)C)N)(
    O)(O)O; CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@H
    ]([C@@H]1CCC[B-](O)(O)O)C(O)=O; O=C(NC1C
    NC(C1CCC[B-](O)(O)O)C(=O)O)C(N)C(C)C; [B
    -](CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)NC(=O
    )[C@H](C(C)C)N)(O)(O)O; CC(C)[CH](N)C(=O
    )N[CH]1CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O    		 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    603 0J0
    ZINC000100597360    		 10 C22 H28 N5 O2 InChI=1S/C22H28N5O2/c1-25
    -20-7-5-4-6-19(20)21(12-2
    2(25)28)29-14-15-13-26(24
    -23-15)16-10-17-8-9-18(11
    -16)27(17,2)3/h4-7,12-13,
    16-18H,8-11,14H2,1-3H3/q+
    1/t16-,17-,18+;
    YGBMUEMPFNRGJC-NNZMDNLPSA-N    		 CN1C(=O)C=C(OCc2cn(nn2)C3C[C@H]4CC[C@@H]
    (C3)[N+]4(C)C)c5ccccc15; O=C5N(c1ccccc1C
    (OCc2nnn(c2)C4CC3CCC([N+]3(C)C)C4)=C5)C;
    CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C[C@H]
    5CC[C@@H](C4)[N+]5(C)C; CN1C(=O)C=C(OCc2
    cn(nn2)C3C[CH]4CC[CH](C3)[N+]4(C)C)c5ccc
    cc15; CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C
    C5CCC(C4)[N+]5(C)C    		 (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane
    604 0J1 4 C27 H52 O16 P2 InChI=1S/C27H52O16P2/c1-3
    -5-7-9-11-13-15-20(28)39-
    17-19(41-21(29)16-14-12-1
    0-8-6-4-2)18-40-45(37,38)
    43-27-24(32)22(30)23(31)2
    6(25(27)33)42-44(34,35)36
    /h19,22-27,30-33H,3-18H2,
    1-2H3,(H,37,38)(H2,34,35,
    36)/t19-,22+,23+,24-,25-,
    26-,27+/m1/s1;
    IELCLCXLJSIZNX-ZAIPYKEWSA-N    		 CCCCCCCCC(OCC(OC(=O)CCCCCCCC)COP(=O)(O)O
    C1C(C(C(C(C1O)O)O)OP(O)(O)=O)O)=O; CCCCC
    CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(
    =O)(O)O)O)O)O)OC(=O)CCCCCCCC; CCCCCCCCC(
    =O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](
    O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)
    CCCCCCCC; CCCCCCCCC(=O)OC[C@H](CO[P](O)(
    =O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H
    ](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCCC; C
    CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@
    @H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)
    O)O)O)O)OC(=O)CCCCCCCC    		 (2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate
    605 0J2
    ZINC000095920571    		 2 C10 H11 N5 O4 InChI=1S/C10H11N5O4/c1-3(
    2-4(16)17)6-7(18)5-8(15-1
    4-6)12-10(11)13-9(5)19/h3
    H,2H2,1H3,(H,16,17)(H4,11
    ,12,13,15,18,19)/t3-/m1/s
    1;
    KXEAQLNQKVKEGT-GSVOUGTGSA-N    		 C[C@H](CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N
    2)N; C[C@H](CC(O)=O)C1=NNC2=C(C(=O)NC(=N
    2)N)C1=O; O=C(O)CC(C1=NNC=2N=C(NC(=O)C=2
    C1=O)N)C; CC(CC(=O)O)C1=NNC2=C(C1=O)C(=O
    )NC(=N2)N; C[CH](CC(O)=O)C1=NNC2=C(C(=O)
    NC(=N2)N)C1=O    		 (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
    606 0J3
    CHEMBL1766528
    ZINC000071329080    		 1 C22 H22 F3 N5 O2 InChI=1S/C22H22F3N5O2/c1-
    28-5-7-29(8-6-28)18-12-19
    -20(10-16(22(23,24)25)11-
    21(19)27-14-18)26-13-15-3
    -2-4-17(9-15)30(31)32/h2-
    4,9-12,14,26H,5-8,13H2,1H
    3;
    JIYPGFPFAVEPFX-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+]
    (=O)[O-])C(F)(F)F)nc2; CN1CCN(CC1)c2cnc3
    cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)
    (F)F; [O-][N+](=O)c1cccc(c1)CNc3c2cc(cnc
    2cc(c3)C(F)(F)F)N4CCN(C)CC4    		 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
    607 0J4
    ZINC000095920535    		 2 C9 H9 N5 O4 InChI=1S/C9H9N5O4/c1-2(8(
    17)18)4-5(15)3-6(14-13-4)
    11-9(10)12-7(3)16/h2H,1H3
    ,(H,17,18)(H4,10,11,12,14
    ,15,16)/t2-/m1/s1;
    GMTZUGVMBRNPHI-UWTATZPHSA-N    		 C[C@H](C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O
    )O; O=C(O)C(C1=NNC=2N=C(NC(=O)C=2C1=O)N)
    C; C[CH](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)
    C1=O; C[C@@H](C(O)=O)C1=NNC2=C(C(=O)NC(=
    N2)N)C1=O; CC(C1=NNC2=C(C1=O)C(=O)NC(=N2
    )N)C(=O)O    		 (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
    608 0J5
    ZINC000095921347    		 2 C8 H7 N5 O4 InChI=1S/C8H7N5O4/c9-8-10
    -6-4(7(17)11-8)5(16)2(12-
    13-6)1-3(14)15/h1H2,(H,14
    ,15)(H4,9,10,11,13,16,17);
    JZIQGOZPIKSBKV-UHFFFAOYSA-N    		 O=C(O)CC1=NNC=2N=C(NC(=O)C=2C1=O)N; C(C1
    =NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O; NC1=N
    C2=C(C(=O)N1)C(=O)C(=NN2)CC(O)=O    		 (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid
    609 0J6
    CHEMBL2031558
    ZINC000084670697    		 3 C15 H11 N7 O InChI=1S/C15H11N7O/c23-15
    (10-4-5-13-11(6-10)8-16-1
    8-13)17-12-3-1-2-9(7-12)1
    4-19-21-22-20-14/h1-8H,(H
    ,16,18)(H,17,23)(H,19,20,
    21,22);
    UWMWXBXKWPTZOO-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[n
    H]nnn4; O=C(c2ccc1nncc1c2)Nc3cccc(c3)c4n
    nnn4; O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[
    nH]cc4c3    		 N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide
    610 0J7
    ZINC000095920701    		 5 C18 H13 N7 O InChI=1S/C18H13N7O/c26-18
    (14-6-1-4-12(10-14)16-19-
    8-3-9-20-16)21-15-7-2-5-1
    3(11-15)17-22-24-25-23-17
    /h1-11H,(H,21,26)(H,22,23
    ,24,25);
    WMPLYYWUNLVUAC-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)c4
    ncccn4; O=C(Nc1cccc(c1)c2[nH]nnn2)c3cccc
    (c3)c4ncccn4; O=C(c2cccc(c1ncccn1)c2)Nc3
    cccc(c3)c4nnnn4    		 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
    611 0J8
    CHEMBL2148143
    ZINC000095562026    		 1 C23 H21 F3 N8 O2 InChI=1S/C23H21F3N8O2/c24
    -23(25,26)22-31-20(28-10-
    14-2-1-3-18(8-14)34(35)36
    )19-9-15(11-29-21(19)32-2
    2)16-12-30-33(13-16)17-4-
    6-27-7-5-17/h1-3,8-9,11-1
    3,17,27H,4-7,10H2,(H,28,2
    9,31,32);
    OIYLUARXJZNDPY-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)CNc4nc(nc5ncc(c2cn
    (nc2)C3CCNCC3)cc45)C(F)(F)F; c1cc(cc(c1)
    [N+](=O)[O-])CNc2c3cc(cnc3nc(n2)C(F)(F)F
    )c4cnn(c4)C5CCNCC5; [O-][N+](=O)c1cccc(C
    Nc2nc(nc3ncc(cc23)c4cnn(c4)C5CCNCC5)C(F)
    (F)F)c1    		 N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
    612 0J9
    CHEMBL264406
    ZINC000002576349    		 13 C19 H19 N5 InChI=1S/C19H19N5/c1-19(2
    ,3)24-18-15(17(20)21-11-2
    2-18)16(23-24)14-10-6-8-1
    2-7-4-5-9-13(12)14/h4-11H
    ,1-3H3,(H2,20,21,22);
    XSHQBIXMLULFEV-UHFFFAOYSA-N    		 CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2
    )N; CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)nc
    nc14; n1c(c2c(nc1)n(nc2c4c3ccccc3ccc4)C(
    C)(C)C)N    		 1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    613 0JA
    CHEMBL2063743
    ZINC000059083294    		 3 C27 H19 Cl F N5 O3 S InChI=1S/C27H19ClFN5O3S/c
    28-22-16(2-1-3-17(22)27(1
    3-30)10-11-27)24(36)31-20
    -12-15(6-7-18(20)29)37-21
    -9-8-19-25(33-21)38-26(32
    -19)34-23(35)14-4-5-14/h1
    -3,6-9,12,14H,4-5,10-11H2
    ,(H,31,36)(H,32,34,35);
    MDPMAXSABUPRJI-UHFFFAOYSA-N    		 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC
    (=O)c5cccc(c5Cl)C6(CC6)C#N; N#CC6(c1cccc
    (c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC
    (=O)C4CC4)c5)CC6; c1cc(c(c(c1)C2(CC2)C#N
    )Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)N
    C(=O)C6CC6    		 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
    614 0JB
    CHEMBL2031556
    ZINC000084670976    		 2 C15 H11 N7 O InChI=1S/C15H11N7O/c23-15
    (11-5-2-6-12-13(11)17-8-1
    6-12)18-10-4-1-3-9(7-10)1
    4-19-21-22-20-14/h1-8H,(H
    ,16,17)(H,18,23)(H,19,20,
    21,22);
    OUXPKPPPOPWHCW-UHFFFAOYSA-N    		 O=C(c2cccc1ncnc12)Nc3cccc(c3)c4nnnn4; c1
    cc(cc(c1)NC(=O)c2cccc3c2[nH]cn3)c4[nH]nn
    n4; O=C(Nc1cccc(c1)c2[nH]nnn2)c3cccc4nc[
    nH]c34    		 N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carboxamide
    615 0JC 13 C4 H16 I2 N4 Pt2 InChI=1S/2C2H8N2.2HI.2Pt/
    c2*3-1-2-4;;;;/h2*1-4H2;2
    *1H;;/q;;;;2*+1;
    XXLKNYJQAYMQHB-UHFFFAOYSA-N    		 [Pt+]|1|2(|NCCN|1)|I[Pt+]|3(|NCCN|3)I|2;
    [Pt+]12(NCCN1)I[Pt+]3(I2)NCCN3; C1C[NH2
    ][Pt+]2([NH2]1)I[Pt+]3(I2)[NH2]CC[NH2]3    		 Di-mu-iodobis(ethylenediamine)diplatinum(II)
    616 0JD
    ZINC000000054811    		 4 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
    -/m0/s1;
    HMBHAQMOBKLWRX-QMMMGPOBSA-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    		 (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
    617 0JE
    CHEMBL2017551
    ZINC000084587050    		 1 C17 H21 F N6 O2 InChI=1S/C17H21FN6O2/c1-4
    -24(5-2)17(25)22-13-9-19-
    23-15(13)16-20-11-7-10(18
    )14(26-6-3)8-12(11)21-16/
    h7-9H,4-6H2,1-3H3,(H,19,2
    3)(H,20,21)(H,22,25);
    UJXIKUVGGQECLJ-UHFFFAOYSA-N    		 CCN(CC)C(=O)Nc1cn[nH]c1c2[nH]c3cc(c(cc3n
    2)OCC)F; O=C(Nc3c(c2nc1cc(OCC)c(F)cc1n2)
    nnc3)N(CC)CC; CCOc1cc2nc([nH]c2cc1F)c3[n
    H]ncc3NC(=O)N(CC)CC    		 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea
    618 0JF
    CHEMBL2023534
    ZINC000084586636    		 2 C27 H33 N5 O4 InChI=1S/C27H33N5O4/c1-18
    -7-9-19(10-8-18)16-29-26(
    33)20-6-5-13-32(17-20)24-
    11-12-28-27(31-24)30-21-1
    4-22(34-2)25(36-4)23(15-2
    1)35-3/h7-12,14-15,20H,5-
    6,13,16-17H2,1-4H3,(H,29,
    33)(H,28,30,31)/t20-/m0/s
    1;
    BAQAWVMHTOQJCI-FQEVSTJZSA-N    		 Cc1ccc(cc1)CNC(=O)C2CCCN(C2)c3ccnc(n3)Nc
    4cc(c(c(c4)OC)OC)OC; COc1cc(Nc2nccc(n2)N
    3CCC[C@@H](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c
    1OC; Cc1ccc(cc1)CNC(=O)[C@H]2CCCN(C2)c3c
    cnc(n3)Nc4cc(c(c(c4)OC)OC)OC; O=C(NCc1cc
    c(cc1)C)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c
    (OC)c3)C4; COc1cc(Nc2nccc(n2)N3CCC[CH](C
    3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC    		 (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
    619 0JG
    ZINC000095921125    		 1 C21 H21 N5 O3 InChI=1S/C21H21N5O3/c1-13
    -4-6-14(7-5-13)17-16(10-1
    5(11-22)21(28)29-2)26(8-3
    -9-27)20-18(17)19(23)24-1
    2-25-20/h3-8,12,15,27H,9-
    10H2,1-2H3,(H2,23,24,25)/
    b8-3+/t15-/m0/s1;
    ZJERBAYUHUAUBE-GZTQLTBSSA-N    		 Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)C=CCO)CC(C
    #N)C(=O)OC; Cc1ccc(cc1)c2c(n(c3c2c(ncn3)
    N)/C=C/CO)C[C@@H](C#N)C(=O)OC; COC(=O)[C
    @@H](Cc1n(/C=C/CO)c2ncnc(N)c2c1c3ccc(C)c
    c3)C#N; O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=
    C/CO)N)c3ccc(cc3)C; COC(=O)[CH](Cc1n(C=C
    CO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N    		 methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate;
    (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
    620 0JH
    ZINC000095921126    		 1 C24 H29 N5 O3 InChI=1S/C24H29N5O3/c1-15
    -6-8-16(9-7-15)19-18(12-1
    7(13-25)23(31)32-24(2,3)4
    )29(10-5-11-30)22-20(19)2
    1(26)27-14-28-22/h6-9,14,
    17,30H,5,10-12H2,1-4H3,(H
    2,26,27,28)/t17-/m0/s1;
    YQNJEMHLWSEPFO-KRWDZBQOSA-N    		 O=C(OC(C)(C)C)C(C#N)Cc2c(c1c(ncnc1n2CCCO
    )N)c3ccc(cc3)C; Cc1ccc(cc1)c2c(n(c3c2c(n
    cn3)N)CCCO)C[C@@H](C#N)C(=O)OC(C)(C)C; C
    c1ccc(cc1)c2c(C[C@@H](C#N)C(=O)OC(C)(C)C
    )n(CCCO)c3ncnc(N)c23; Cc1ccc(cc1)c2c(C[C
    H](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c2
    3; Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)CC
    (C#N)C(=O)OC(C)(C)C    		 tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate;
    (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, bound form
    621 0JI
    CHEMBL1370586
    ZINC000000234666    		 1 C10 H9 N3 O2 InChI=1S/C10H9N3O2/c1-7-9
    (10(14)15)11-12-13(7)8-5-
    3-2-4-6-8/h2-6H,1H3,(H,14
    ,15);
    RRHCZOBPABYIJZ-UHFFFAOYSA-N    		 Cc1n(nnc1C(O)=O)c2ccccc2; Cc1c(nnn1c2ccc
    cc2)C(=O)O    		 5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid
    622 0JJ
    CHEMBL566685
    ZINC000045245710    		 1 C19 H16 N8 O S InChI=1S/C19H16N8OS/c1-11
    -7-16(29-26-11)13-3-4-17-
    23-24-18(27(17)25-13)10-2
    1-14-5-6-20-15-8-12(28-2)
    9-22-19(14)15/h3-9H,10H2,
    1-2H3,(H,20,21);
    QMWKLCXWSJTEFT-UHFFFAOYSA-N    		 COc1cnc2c(NCc3nnc4ccc(nn34)c5snc(C)c5)cc
    nc2c1; Cc1cc(sn1)c2ccc3nnc(n3n2)CNc4ccnc
    5c4ncc(c5)OC; n4n1c(nnc1CNc2c3ncc(OC)cc3
    ncc2)ccc4c5snc(c5)C    		 7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine
    623 0JK
    CHEMBL2029688
    ZINC000084758185    		 1 C21 H17 N5 O InChI=1S/C21H17N5O/c27-21
    -20-19(10-12-25(21)17-6-2
    -1-3-7-17)23-24-26(20)14-
    15-8-9-18-16(13-15)5-4-11
    -22-18/h1-9,11,13H,10,12,
    14H2;
    ZSFSLLGRLMODAE-UHFFFAOYSA-N    		 c1ccc(cc1)N2CCc3c(n(nn3)Cc4ccc5c(c4)cccn
    5)C2=O; O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c1
    2)c5ccccc5; O=C4c1c(nnn1Cc3cc2cccnc2cc3)
    CCN4c5ccccc5    		 5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
    624 0JL
    CHEMBL2029678
    ZINC000068152009    		 1 C23 H22 N6 O3 S InChI=1S/C23H22N6O3S/c1-1
    4-10-21(33-26-14)28-7-6-2
    0-22(23(28)30)29(27-25-20
    )15(2)16-4-5-19-17(11-16)
    12-18(13-24-19)32-9-8-31-
    3/h4-7,10-13,15H,8-9H2,1-
    3H3/t15-/m0/s1;
    ACDVIHRBYWUYPZ-HNNXBMFYSA-N    		 COCCOc1cnc2ccc(cc2c1)[CH](C)n3nnc4C=CN(C
    (=O)c34)c5snc(C)c5; COCCOc1cnc2ccc(cc2c1
    )[C@H](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5;
    Cc1cc(sn1)N2C=Cc3c(n(nn3)[C@@H](C)c4ccc
    5c(c4)cc(cn5)OCCOC)C2=O; O=C4c1c(nnn1C(c
    3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C;
    Cc1cc(sn1)N2C=Cc3c(n(nn3)C(C)c4ccc5c(c4)
    cc(cn5)OCCOC)C2=O    		 3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
    625 0JM
    ZINC000095921043    		 2 C17 H20 N2 O6 S InChI=1S/C17H20N2O6S/c1-1
    7(2)11(16(24)25)19-13(21)
    10(14(19)26-17)18-12(20)9
    (15(22)23)8-6-4-3-5-7-8/h
    3-7,9-11,13-14,21H,1-2H3,
    (H,18,20)(H,22,23)(H,24,2
    5)/t9-,10-,11+,13-,14-/m1
    /s1;
    ASNJKAXIMWOZDG-KHQUWSPVSA-N    		 CC1(C(N2C(C(C2S1)NC(=O)C(c3ccccc3)C(=O)O
    )O)C(=O)O)C; CC1(C)S[C@@H]2[C@H](NC(=O)[
    C@H](C(O)=O)c3ccccc3)[C@@H](O)N2[C@H]1C(
    O)=O; CC1(C)S[CH]2[CH](NC(=O)[CH](C(O)=O
    )c3ccccc3)[CH](O)N2[CH]1C(O)=O; CC1([C@@
    H](N2[C@@H]([C@H]([C@H]2S1)NC(=O)[C@@H](
    c3ccccc3)C(=O)O)O)C(=O)O)C; O=C(O)C(c1cc
    ccc1)C(=O)NC3C(O)N2C(C(=O)O)C(SC23)(C)C    		 (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo xylic acid;
    Carbenicillin
    626 0JN
    CHEMBL573578
    ZINC000013132888    		 14 C20 H21 N5 InChI=1S/C20H21N5/c1-20(2
    ,3)25-19-17(18(21)22-12-2
    3-19)16(24-25)11-14-9-6-8
    -13-7-4-5-10-15(13)14/h4-
    10,12H,11H2,1-3H3,(H2,21,
    22,23);
    GDQXJQSQYMMKRA-UHFFFAOYSA-N    		 CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc1
    4; CC(C)(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(
    ncn2)N; n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4
    )C(C)(C)C)N    		 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    627 0JO
    ZINC000098207815    		 60 C11 H13 N2 O7 P InChI=1S/C11H13N2O7P/c1-6
    -10(14)9(4-13-7(2)11(15)1
    6)8(3-12-6)5-20-21(17,18)
    19/h3-4,14H,2,5H2,1H3,(H,
    15,16)(H2,17,18,19)/b13-4
    +;
    BHIGINKEEFZJGX-YIXHJXPBSA-N    		 O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)
    C; Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C
    (=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C
    (=C)C(=O)O)O    		 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
    628 0JP
    CHEMBL2017087
    ZINC000084616669    		 1 C16 H15 N3 O2 S InChI=1S/C16H15N3O2S/c1-2
    0-12-5-10-3-4-19-8-18-15(
    14-7-17-9-22-14)16(19)11(
    10)6-13(12)21-2/h5-9H,3-4
    H2,1-2H3;
    GFIAXSKRRKHJBD-UHFFFAOYSA-N    		 COc1cc2CCn3cnc(c4scnc4)c3c2cc1OC; n1cn4c
    (c1c2scnc2)c3cc(OC)c(OC)cc3CC4; COc1cc2c
    (cc1OC)-c3c(ncn3CC2)c4cncs4    		 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline
    629 0JQ
    CHEMBL1956250
    ZINC000059050114    		 2 C24 H30 N4 O3 InChI=1S/C24H30N4O3/c1-15
    -10-16(13-25-23(15)28-8-6
    -17(7-9-28)24(2,3)29)19-1
    4-26-27-20-12-22(31-5)21(
    30-4)11-18(19)20/h10-14,1
    7,29H,6-9H2,1-5H3;
    PPAWFHDEPAUENY-UHFFFAOYSA-N    		 n3cc(c1c2cc(OC)c(OC)cc2nnc1)cc(c3N4CCC(C
    C4)C(O)(C)C)C; Cc1cc(cnc1N2CCC(CC2)C(C)(
    C)O)c3cnnc4c3cc(c(c4)OC)OC; COc1cc2nncc(
    c3cnc(N4CCC(CC4)C(C)(C)O)c(C)c3)c2cc1OC    		 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol
    630 0JR
    CHEMBL3291285
    ZINC000095920988    		 5 C15 H23 N3 O4 InChI=1S/C15H23N3O4/c1-15
    (2,10-19)13(21)14(22)17-7
    -5-12(20)18-9-11-4-3-6-16
    -8-11/h3-4,6,8,13,19,21H,
    5,7,9-10H2,1-2H3,(H,17,22
    )(H,18,20)/t13-/m0/s1;
    VXNNKPMWKMAMDX-ZDUSSCGKSA-N    		 CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCc1cccnc1;
    CC(C)(CO)[C@H](C(=O)NCCC(=O)NCc1cccnc1)
    O; O=C(NCCC(=O)NCc1cccnc1)C(O)C(C)(C)CO;
    CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1cccn
    c1; CC(C)(CO)C(C(=O)NCCC(=O)NCc1cccnc1)O    		 (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide
    631 0JS 1 C23 H30 Br N5 O2 InChI=1S/C23H30BrN5O2/c1-
    6-7-10-28(13-16-8-9-16)23
    -26-15(3)25-22-20(14(2)27
    -29(22)23)21-18(30-4)11-1
    7(24)12-19(21)31-5/h11-12
    ,16H,6-10,13H2,1-5H3;
    OJLXBYHGJDKGTD-UHFFFAOYSA-N    		 CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)c
    c(Br)cc4OC; CCCCN(CC1CC1)c2nc(nc3n2nc(c3
    c4c(cc(cc4OC)Br)OC)C)C    		 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
    632 0JT
    ZINC000026441384    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    6(8)3-4-7(9)10/h5-6H,3-4,
    8H2,1-2H3,(H,9,10)/t6-/m1
    /s1;
    HYYFSIISRIDZPM-ZCFIWIBFSA-N    		 CC(C)C(CCC(=O)O)N; CC(C)[C@H](N)CCC(O)=O
    ; CC(C)[C@@H](CCC(=O)O)N; CC(C)[CH](N)CC
    C(O)=O; O=C(O)CCC(N)C(C)C    		 (4R)-4-amino-5-methylhexanoic acid
    633 0JU 0 C5 H11 N3 O InChI=1S/C5H11N3O/c6-3-4(
    7)1-2-5(8)9/h3-4,6H,1-2,7
    H2,(H2,8,9)/b6-3-/t4-/m0/
    s1;
    IBIWXPIHBJDWKY-XVZWPQLSSA-N    		 N[C@@H](CCC(N)=O)C=N; C(CC(=O)N)C(C=N)N;
    [H]/N=C\[C@H](CCC(=O)N)N; O=C(N)CCC(C=[
    N@H])N; N[CH](CCC(N)=O)C=N    		 (4S,5Z)-4-amino-5-iminopentanamide
    634 0JV
    CHEMBL1958482
    ZINC000073296949    		 2 C31 H43 N3 O9 S InChI=1S/C31H43N3O9S/c1-2
    0(2)17-34(44(38,39)24-12-
    10-22(40-3)11-13-24)18-28
    (35)26(14-21-8-6-5-7-9-21
    )32-31(37)43-23-15-25-27(
    33-30(36)41-4)19-42-29(25
    )16-23/h5-13,20,23,25-29,
    35H,14-19H2,1-4H3,(H,32,3
    7)(H,33,36)/t23-,25-,26+,
    27-,28-,29-/m1/s1;
    XXQYXAWGNBWMGJ-YZGPKJBYSA-N    		 COC(=O)N[CH]1CO[CH]2C[CH](C[CH]12)OC(=O)
    N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)
    (=O)c4ccc(OC)cc4; O=S(=O)(c1ccc(OC)cc1)N
    (CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2NC(=O)O
    C)C3)Cc4ccccc4; CC(C)CN(CC(C(Cc1ccccc1)N
    C(=O)OC2CC3C(C2)OCC3NC(=O)OC)O)S(=O)(=O)
    c4ccc(cc4)OC; CC(C)CN(C[C@H]([C@H](Cc1cc
    ccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC[C
    @H]3NC(=O)OC)O)S(=O)(=O)c4ccc(cc4)OC; CO
    C(=O)N[C@@H]1CO[C@@H]2C[C@@H](C[C@H]12)O
    C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C
    )[S](=O)(=O)c4ccc(OC)cc4    		 methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate
    635 0JW
    ZINC000095921423    		 0 C10 H10 N2 O3 InChI=1S/C10H10N2O3/c11-5
    -7(10(12)15)3-6-1-2-8(13)
    9(14)4-6/h1-4,10,13-15H,1
    2H2/b7-3+/t10-/m1/s1;
    WKXFZYHWQFFWHN-KFEJWOFMSA-N    		 c1cc(c(cc1C=C(C#N)C(N)O)O)O; N[C@H](O)C(
    =C/c1ccc(O)c(O)c1)/C#N; c1cc(c(cc1/C=C(\
    C#N)/[C@H](N)O)O)O; N#C/C(=C\c1cc(O)c(O)
    cc1)C(O)N; N[CH](O)C(=Cc1ccc(O)c(O)c1)C#
    N    		 (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
    636 0JX
    CHEMBL145026
    ZINC000100927824    		 4 C4 H10 O8 P2 InChI=1S/C4H10O8P2/c5-3-1
    -2-4-11-14(9,10)12-13(6,7
    )8/h1,3,5H,2,4H2,(H,9,10)
    (H2,6,7,8)/b3-1+;
    YCGPFMCUJHDYHD-HNQUOIGGSA-N    		 C(COP(=O)(O)OP(=O)(O)O)/C=C/O; O=P(O)(O)
    OP(=O)(OCC\C=C\O)O; C(COP(=O)(O)OP(=O)(O
    )O)C=CO; OC=CCCO[P](O)(=O)O[P](O)(O)=O;
    O\C=C\CCO[P](O)(=O)O[P](O)(O)=O    		 (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate
    637 0JY
    ZINC000000391810    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-7(2,
    3)4-5(8)6(9)10/h5H,4,8H2,
    1-3H3,(H,9,10)/t5-/m0/s1;
    LPBSHGLDBQBSPI-YFKPBYRVSA-N    		 O=C(O)C(N)CC(C)(C)C; CC(C)(C)C[C@@H](C(=
    O)O)N; CC(C)(C)CC(C(=O)O)N; CC(C)(C)C[C@
    H](N)C(O)=O; CC(C)(C)C[CH](N)C(O)=O    		 4-methyl-L-leucine
    638 0JZ 4 C24 H30 N6 O3 Se3 InChI=1S/C24H30N6O3Se3/c1
    -10(2)16-22-25-14(7-34-22
    )20(32)29-18(12(5)6)24-27
    -15(9-36-24)21(33)30-17(1
    1(3)4)23-26-13(8-35-23)19
    (31)28-16/h7-12,16-18H,1-
    6H3,(H,28,31)(H,29,32)(H,
    30,33)/t16-,17-,18-/m1/s1;
    FWRNUSMIPQTUHH-KZNAEPCWSA-N    		 CC(C)C1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C
    (=O)NC(c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C;
    O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(
    c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C; CC
    (C)[C@H]1NC(=O)c2c[se]c(n2)[C@H](NC(=O)c
    3c[se]c(n3)[C@H](NC(=O)c4c[se]c1n4)C(C)C
    )C(C)C; CC(C)[C@@H]1c2nc(c[se]2)C(=O)N[C
    @@H](c3nc(c[se]3)C(=O)N[C@@H](c4nc(c[se]
    4)C(=O)N1)C(C)C)C(C)C; CC(C)[CH]1NC(=O)c
    2c[se]c(n2)[CH](NC(=O)c3c[se]c(n3)[CH](N
    C(=O)c4c[se]c1n4)C(C)C)C(C)C    		 (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione;
    cyclic-tris-(R)-valineselenazole;
    QZ59-RRR
    639 0K0
    CHEMBL2017998
    ZINC000084635764    		 1 C18 H24 N6 O3 S InChI=1S/C18H24N6O3S/c1-2
    8(26,27)24-14-4-2-3-13(9-
    14)15-11-21-17(19)16(23-1
    5)18(25)22-10-12-5-7-20-8
    -6-12/h2-4,9,11-12,20,24H
    ,5-8,10H2,1H3,(H2,19,21)(
    H,22,25);
    UCJDFWBCXROCMH-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC
    3CCNCC3)N; O=S(=O)(Nc1cccc(c1)c3nc(C(=O)
    NCC2CCNCC2)c(nc3)N)C; C[S](=O)(=O)Nc1ccc
    c(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3    		 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide
    640 0K1 1 C25 H28 N6 O2 InChI=1S/C25H28N6O2/c1-31
    -13-19(11-28-31)15-3-2-4-
    16(7-15)20-12-27-23(26)22
    (29-20)24(32)30-21-17-5-1
    4-6-18(21)10-25(33,8-14)9
    -17/h2-4,7,11-14,17-18,21
    ,33H,5-6,8-10H2,1H3,(H2,2
    6,27)(H,30,32)/t14-,17-,1
    8+,21+,25-;
    KADWYJUBGMHRCN-QWOVOEGBSA-N    		 Cn1cc(cn1)c2cccc(c2)c3cnc(c(n3)C(=O)NC4[
    C@@H]5CC6C[C@H]4CC(C5)(C6)O)N; Cn1cc(cn1
    )c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[C@@H]5C
    C6C[C@H]4CC(O)(C6)C5; Cn1cc(cn1)c2cccc(c
    2)c3cnc(N)c(n3)C(=O)NC4[CH]5CC6C[CH]4CC(
    O)(C6)C5; O=C(NC3C2CC1CC3CC(O)(C1)C2)c6n
    c(c5cc(c4cn(nc4)C)ccc5)cnc6N; Cn1cc(cn1)
    c2cccc(c2)c3cnc(c(n3)C(=O)NC4C5CC6CC4CC(
    C6)(C5)O)N    		 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide
    641 0K2
    ZINC000038159031    		 2 C4 H10 O8 P2 InChI=1S/C4H10O8P2/c5-3-1
    -2-4-11-14(9,10)12-13(6,7
    )8/h3H,1-2,4H2,(H,9,10)(H
    2,6,7,8);
    NNKWBPRTAQVCDC-UHFFFAOYSA-N    		 O[P](O)(=O)O[P](O)(=O)OCCCC=O; O=P(O)(O)
    OP(=O)(OCCCC=O)O; C(CC=O)COP(=O)(O)OP(=O
    )(O)O    		 4-oxobutyl trihydrogen diphosphate
    642 0K3
    ZINC000098207817    		 2 C40 H67 O4 P InChI=1S/C40H67O4P/c1-33(
    2)17-10-18-34(3)19-11-20-
    35(4)21-12-22-36(5)23-13-
    24-37(6)25-14-26-38(7)27-
    15-28-39(8)29-16-30-40(9)
    31-32-44-45(41,42)43/h17,
    19,21,23,25,27,29,31H,10-
    16,18,20,22,24,26,28,30,3
    2H2,1-9H3,(H2,41,42,43)/b
    34-19-,35-21-,36-23-,37-2
    5-,38-27-,39-29-,40-31-;
    KVTNIWHEHVWGJC-DLTKSLTJSA-N    		 CC(=CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/
    C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/
    C)/C)/C)/C)/C)C; CC(=CCCC(=CCCC(=CCCC(=C
    CCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)
    C)C)C)C)C)C; CC(C)=CCCC(/C)=C\CCC(/C)=C\
    CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\
    CCC(/C)=C\CO[P](O)(O)=O; CC(C)=CCCC(C)=C
    CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C
    CCC(C)=CCO[P](O)(O)=O; O=P(OC\C=C(/CC/C=
    C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=
    C(/C)CC/C=C(/C)CC\C=C(/C)C)C)(O)O    		 (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate
    643 0K5
    ZINC000098207818    		 4 C23 H22 N3 O8 P InChI=1S/C23H22N3O8P/c1-1
    4-22(27)19(16(11-24-14)13
    -33-35(30,31)32)12-25-20-
    10-15-9-18(34-17-5-3-2-4-
    6-17)7-8-21(15)26(29)23(2
    0)28/h2-11,25,27,29H,12-1
    3H2,1H3,(H2,30,31,32);
    BVDVCYBTLXSYJB-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccc
    cc4)ccc3N(O)C2=O)c1O; Cc1c(c(c(cn1)COP(=
    O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)O)Oc4ccccc4
    )O; O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc3c(ccc
    (Oc2ccccc2)c3)N(O)C4=O)C    		 (5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    644 0K6
    CHEMBL2029903
    ZINC000084670590    		 2 C23 H30 N8 O2 InChI=1S/C23H30N8O2/c1-28
    -7-9-30(10-8-28)22(33)19-
    12-16(14-29(19)2)26-23-25
    -13-15-11-18(20(24)32)31(
    21(15)27-23)17-5-3-4-6-17
    /h11-14,17H,3-10H2,1-2H3,
    (H2,24,32)(H,25,26,27);
    CXCXNZWXDOVZBA-UHFFFAOYSA-N    		 O=C(N1CCN(C)CC1)c5cc(Nc3nc2n(c(C(=O)N)cc
    2cn3)C4CCCC4)cn5C; Cn1cc(cc1C(=O)N2CCN(C
    C2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N; CN
    1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c
    4n3)C(N)=O)cn2C    		 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    645 0K7
    CHEMBL1405779
    ZINC000000168281    		 4 C11 H9 N O2 S InChI=1S/C11H9NO2S/c1-7-2
    -4-8(5-3-7)10-12-9(6-15-1
    0)11(13)14/h2-6H,1H3,(H,1
    3,14);
    MTVWIZYQYPRZGZ-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2scc(n2)C(O)=O; Cc1ccc(cc1)c
    2nc(cs2)C(=O)O; O=C(O)c1nc(sc1)c2ccc(cc2
    )C    		 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid;
    MO07123
    646 0K8 0 C50 H28 N8 O2 Ru InChI=1S/C26H12N4O2.2C12H
    8N2.Ru/c31-25-13-5-1-2-6-
    14(13)26(32)19-15(25)9-10
    -18-24(19)30-23-17-8-4-12
    -28-21(17)20-16(22(23)29-
    18)7-3-11-27-20;2*1-3-9-5
    -6-10-4-2-8-14-12(10)11(9
    )13-7-1;/h1-12H;2*1-8H;/q
    ;;;+2;
    LEJPQQFNZLHEQD-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3ccc4c(c3C2=O)nc5c6c7c8
    c(c5n4)C=CC=[N]8[Ru+2]91([N]7=CC=C6)([N]
    2=CC=Cc3c2c2c(cc3)C=CC=[N]92)[N]2=CC=Cc3
    c2c2c(cc3)C=CC=[N]12; [Ru++].O=C1c2ccccc
    2C(=O)c3c1ccc4nc5c6cccnc6c7ncccc7c5nc34.
    c8cnc9c(c8)ccc%10cccnc9%10.c%11cnc%12c(c
    %11)ccc%13cccnc%12%13    		 Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodipyridophenazine-12,17-dione;
    Ruthenium polypridyl complex
    647 0K9
    CHEMBL2181911
    ZINC000043206371    		 3 C33 H44 N4 O4 S InChI=1S/C33H44N4O4S/c1-2
    1(40-5)29(39)37-26(16-22-
    8-6-9-24(14-22)31-34-12-1
    3-42-31)28(38)20-35-27-18
    -33(10-7-11-33)41-30-25(2
    7)15-23(19-36-30)17-32(2,
    3)4/h6,8-9,12-15,19,21,26
    -28,35,38H,7,10-11,16-18,
    20H2,1-5H3,(H,37,39)/t21-
    ,26+,27+,28-/m1/s1;
    IUSARDYWEPUTPN-OZBXUNDUSA-N    		 O=C(NC(C(O)CNC2c3cc(cnc3OC1(CCC1)C2)CC(C
    )(C)C)Cc4cccc(c4)c5nccs5)C(OC)C; CO[CH](
    C)C(=O)N[CH](Cc1cccc(c1)c2sccn2)[CH](O)C
    N[CH]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35; C[
    C@H](C(=O)N[C@@H](Cc1cccc(c1)c2nccs2)[C@
    @H](CN[C@H]3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C
    )C)O)OC; CO[C@H](C)C(=O)N[C@@H](Cc1cccc(
    c1)c2sccn2)[C@H](O)CN[C@H]3CC4(CCC4)Oc5n
    cc(CC(C)(C)C)cc35; CC(C(=O)NC(Cc1cccc(c1
    )c2nccs2)C(CNC3CC4(CCC4)Oc5c3cc(cn5)CC(C
    )(C)C)O)OC    		 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
    648 0KA 2 Ag Fe3 S4 InChI=1S/Ag.3Fe.4S;
    FVQUTMRPEYETPT-UHFFFAOYSA-N    		 S1[Fe]S[Fe]1.S2[Fe]S[Ag]2; [S]12[Fe]3[S]
    4[Fe]1[S]5[Fe]2[S]3[Ag]45    		 SILVER/IRON/SULFUR CLUSTER
    649 0KB
    CHEMBL3747183
    ZINC000009305945    		 1 C15 H13 F3 N O5 P InChI=1S/C15H13F3NO5P/c16
    -15(17,18)10-4-3-5-11(8-1
    0)19-14(20)9-24-12-6-1-2-
    7-13(12)25(21,22)23/h1-8H
    ,9H2,(H,19,20)(H2,21,22,2
    3);
    DQWLOEBUOMVYPR-UHFFFAOYSA-N    		 c1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(F)(F)F)P(
    =O)(O)O; FC(F)(F)c1cc(ccc1)NC(=O)COc2ccc
    cc2P(=O)(O)O; O[P](O)(=O)c1ccccc1OCC(=O)
    Nc2cccc(c2)C(F)(F)F    		 [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
    650 0KC
    ZINC000009306561    		 1 C13 H18 N O5 P InChI=1S/C13H18NO5P/c15-1
    3(14-10-5-1-2-6-10)9-19-1
    1-7-3-4-8-12(11)20(16,17)
    18/h3-4,7-8,10H,1-2,5-6,9
    H2,(H,14,15)(H2,16,17,18);
    OUYPHOGRFCIRMR-UHFFFAOYSA-N    		 c1ccc(c(c1)OCC(=O)NC2CCCC2)P(=O)(O)O; O[
    P](O)(=O)c1ccccc1OCC(=O)NC2CCCC2; O=C(NC
    1CCCC1)COc2ccccc2P(=O)(O)O    		 {2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic acid
    651 0KD
    CHEMBL2048674
    ZINC000084655552    		 1 C16 H11 N5 O S InChI=1S/C16H11N5OS/c22-1
    6(19-11-2-1-5-17-8-11)12-
    3-6-18-15-13(12)20-14(21-
    15)10-4-7-23-9-10/h1-9H,(
    H,19,22)(H,18,20,21);
    NMYRPXBRICOTPO-UHFFFAOYSA-N    		 O=C(Nc1cccnc1)c2ccnc3[nH]c(nc23)c4cscc4;
    O=C(Nc1cccnc1)c2c3nc(nc3ncc2)c4ccsc4; c
    1cc(cnc1)NC(=O)c2ccnc3c2nc([nH]3)c4ccsc4    		 N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide
    652 0KE
    ZINC000098207819    		 4 C18 H20 N3 O8 P InChI=1S/C18H20N3O8P/c1-1
    0-17(22)14(12(7-19-10)9-2
    9-30(25,26)27)8-20-15-5-1
    1-3-4-13(28-2)6-16(11)21(
    24)18(15)23/h3-7,20,22,24
    H,8-9H2,1-2H3,(H2,25,26,2
    7);
    QSKPSFPICSGYQC-UHFFFAOYSA-N    		 O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cc(OC)c
    c2)N(O)C3=O)C; COc1ccc2C=C(NCc3c(O)c(C)n
    cc3CO[P](O)(O)=O)C(=O)N(O)c2c1; Cc1c(c(c
    (cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)O
    )OC)O    		 (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    653 0KF
    CHEMBL2348996
    ZINC000095479479    		 1 C22 H21 N7 O3 InChI=1S/C22H21N7O3/c1-13
    -10-17(28(2)26-13)22(31)2
    3-15-4-3-5-16(11-15)32-20
    -9-8-19-24-18(12-29(19)27
    -20)25-21(30)14-6-7-14/h3
    -5,8-12,14H,6-7H2,1-2H3,(
    H,23,31)(H,25,30);
    IFFBOVLYGJAFKB-UHFFFAOYSA-N    		 Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)
    C5CC5)cn4n3)c2; O=C(c1cc(nn1C)C)Nc5cccc(
    Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5; Cc1cc(n(
    n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(
    =O)C5CC5    		 N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
    654 0KG
    ZINC000013624745    		 1 C14 H20 N O5 P InChI=1S/C14H20NO5P/c16-1
    4(15-11-6-2-1-3-7-11)10-2
    0-12-8-4-5-9-13(12)21(17,
    18)19/h4-5,8-9,11H,1-3,6-
    7,10H2,(H,15,16)(H2,17,18
    ,19);
    BDUNSMHXJWSVKK-UHFFFAOYSA-N    		 c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O; O
    [P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2; O=C(
    NC1CCCCC1)COc2ccccc2P(=O)(O)O    		 {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid
    655 0KH
    CHEMBL3813927
    ZINC000009419536    		 1 C14 H12 Cl2 N O5 P InChI=1S/C14H12Cl2NO5P/c1
    5-9-4-3-5-10(14(9)16)17-1
    3(18)8-22-11-6-1-2-7-12(1
    1)23(19,20)21/h1-7H,8H2,(
    H,17,18)(H2,19,20,21);
    JRORPYPDXOLPLV-UHFFFAOYSA-N    		 O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2C
    l; c1ccc(c(c1)OCC(=O)Nc2cccc(c2Cl)Cl)P(=
    O)(O)O; Clc2c(NC(=O)COc1ccccc1P(=O)(O)O)
    cccc2Cl    		 (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    656 0KI
    CHEMBL5198094    		 4 C14 H14 Cl N O4 InChI=1S/C14H14ClNO4/c1-2
    -7-5-9-8(3-4-11(17)18)13(
    14(19)20)16-12(9)10(15)6-
    7/h5-6,16H,2-4H2,1H3,(H,1
    7,18)(H,19,20);
    OGDRVLRXQXXAKP-UHFFFAOYSA-N    		 CCc1cc2c(c([nH]c2c(c1)Cl)C(=O)O)CCC(=O)O
    ; CCc1cc(Cl)c2[nH]c(C(O)=O)c(CCC(O)=O)c2
    c1    		 7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid
    657 0KJ
    CHEMBL2165903
    ZINC000095552844    		 2 C28 H36 N4 O6 S2 InChI=1S/C28H36N4O6S2/c1-
    3-19(2)15-32(40(36,37)22-
    10-11-23-26(14-22)39-18-2
    9-23)16-25(33)24(13-20-7-
    5-4-6-8-20)31-28(35)38-17
    -21-9-12-27(34)30-21/h4-8
    ,10-11,14,18-19,21,24-25,
    33H,3,9,12-13,15-17H2,1-2
    H3,(H,30,34)(H,31,35)/t19
    -,21-,24-,25+/m0/s1;
    CNYNOTFCYHOHBF-DFFQVNEFSA-N    		 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O
    )OC[CH]2CCC(=O)N2)[S](=O)(=O)c3ccc4ncsc4
    c3; CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1cccc
    c1)NC(=O)OC[C@@H]2CCC(=O)N2)[S](=O)(=O)c
    3ccc4ncsc4c3; O=C1NC(CC1)COC(=O)NC(Cc2cc
    ccc2)C(O)CN(CC(C)CC)S(=O)(=O)c3ccc4ncsc4
    c3; CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)
    NC(=O)OC[C@@H]2CCC(=O)N2)O)S(=O)(=O)c3cc
    c4c(c3)scn4; CCC(C)CN(CC(C(Cc1ccccc1)NC(
    =O)OCC2CCC(=O)N2)O)S(=O)(=O)c3ccc4c(c3)s
    cn4    		 [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    658 0KK
    CHEMBL291784
    ZINC000029544241    		 2 C16 H15 N3 O InChI=1S/C16H15N3O/c1-19-
    14(20)16(18-15(19)17,12-8
    -4-2-5-9-12)13-10-6-3-7-1
    1-13/h2-11H,1H3,(H2,17,18
    );
    RNWLAFWLSSMCLN-UHFFFAOYSA-N    		 [H]/N=C/1\NC(C(=O)N1C)(c2ccccc2)c3ccccc3
    ; O=C2N(C(=[N@H])NC2(c1ccccc1)c3ccccc3)C
    ; CN1C(=O)C(NC1=N)(c2ccccc2)c3ccccc3; CN
    1C(=N)NC(C1=O)(c2ccccc2)c3ccccc3    		 (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
    659 0KL
    ZINC000098207820    		 1 C14 H22 N3 O14 P3 InChI=1S/C14H22N3O14P3/c1
    5-5-3-1-2-4-9-7-17(14(20)
    16-13(9)19)12-6-10(18)11(
    29-12)8-28-33(24,25)31-34
    (26,27)30-32(21,22)23/h7,
    10-12,18H,1,3,5-6,8,15H2,
    (H,24,25)(H,26,27)(H,16,1
    9,20)(H2,21,22,23)/t10-,1
    1+,12+/m0/s1;
    WENDCSLWIXFOST-QJPTWQEYSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C
    #CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O;
    O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )NC(=O)C(C#CCCCN)=C1)CC2O; C1C(C(OC1N2C=
    C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)O)O; NCCCC#CC1=CN([CH]2C[CH](O)
    [CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
    )O2)C(=O)NC1=O; NCCCC#CC1=CN([C@H]2C[C@H
    ](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O
    )(O)=O)O2)C(=O)NC1=O    		 5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydrogen triphosphate)
    660 0KM
    CHEMBL2011981
    ZINC000035859016    		 2 C23 H21 N3 O2 InChI=1S/C23H21N3O2/c1-26
    -21(27)23(25-22(26)24,18-
    10-4-3-5-11-18)19-12-6-8-
    16(14-19)17-9-7-13-20(15-
    17)28-2/h3-15H,1-2H3,(H2,
    24,25)/t23-/m1/s1;
    LRYKHTDVFXMHEH-HSZRJFAPSA-N    		 [H]/N=C/1\N[C@](C(=O)N1C)(c2ccccc2)c3ccc
    c(c3)c4cccc(c4)OC; CN1C(=O)C(NC1=N)(c2cc
    ccc2)c3cccc(c3)c4cccc(c4)OC; O=C3N(C(=[N
    @H])NC3(c2cc(c1cccc(OC)c1)ccc2)c4ccccc4)
    C; COc1cccc(c1)c2cccc(c2)[C@]3(NC(=N)N(C
    )C3=O)c4ccccc4; COc1cccc(c1)c2cccc(c2)[C
    ]3(NC(=N)N(C)C3=O)c4ccccc4    		 (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one
    661 0KN
    CHEMBL2181880
    ZINC000095572350    		 1 C31 H43 N3 O6 InChI=1S/C31H43N3O6/c1-19
    (37-5)28(36)34-23(12-20-7
    -8-26-27(13-20)39-18-38-2
    6)25(35)17-32-24-15-31(9-
    6-10-31)40-29-22(24)11-21
    (16-33-29)14-30(2,3)4/h7-
    8,11,13,16,19,23-25,32,35
    H,6,9-10,12,14-15,17-18H2
    ,1-5H3,(H,34,36)/t19-,23+
    ,24+,25-/m1/s1;
    OMMVFRZSBCRMQD-LJYZBVLISA-N    		 CC(C(=O)NC(Cc1ccc2c(c1)OCO2)C(CNC3CC4(CC
    C4)Oc5c3cc(cn5)CC(C)(C)C)O)OC; C[C@H](C(
    =O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CN[C@
    H]3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC;
    CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C
    @H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C)
    cc35; O=C(NC(Cc2ccc1OCOc1c2)C(O)CNC4c3c(
    ncc(c3)CC(C)(C)C)OC5(C4)CCC5)C(OC)C; CO[
    CH](C)C(=O)N[CH](Cc1ccc2OCOc2c1)[CH](O)C
    N[CH]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35    		 (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide;
    (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide
    662 0KO
    CHEMBL2165017
    ZINC000095554987    		 1 C21 H27 N9 O3 S InChI=1S/C21H27N9O3S/c1-1
    4-25-20(28-21(22)26-14)17
    -10-15(13-29-6-8-30(9-7-2
    9)34(3,31)32)11-24-19(17)
    27-16-4-5-18(33-2)23-12-1
    6/h4-5,10-12H,6-9,13H2,1-
    3H3,(H,24,27)(H2,22,25,26
    ,28);
    RNTFRUPRTOCGJO-UHFFFAOYSA-N    		 O=S(=O)(N4CCN(Cc2cc(c1nc(nc(n1)N)C)c(nc2
    )Nc3ccc(OC)nc3)CC4)C; Cc1nc(nc(n1)N)c2cc
    (cnc2Nc3ccc(nc3)OC)CN4CCN(CC4)S(=O)(=O)C
    ; COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O
    )cc2c4nc(C)nc(N)n4)cn1    		 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
    663 0KP
    CHEMBL2011983
    ZINC000034503925    		 2 C21 H18 N4 O InChI=1S/C21H18N4O/c1-25-
    19(26)21(24-20(25)22,17-9
    -3-2-4-10-17)18-11-5-7-15
    (13-18)16-8-6-12-23-14-16
    /h2-14H,1H3,(H2,22,24)/t2
    1-/m1/s1;
    PNSQCPQDRVOKMA-OAQYLSRUSA-N    		 CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(c3)c
    4cccnc4; [H]/N=C/1\N[C@](C(=O)N1C)(c2ccc
    cc2)c3cccc(c3)c4cccnc4; CN1C(=N)N[C](C1=
    O)(c2ccccc2)c3cccc(c3)c4cccnc4; O=C3N(C(
    =[N@H])NC3(c2cc(c1cccnc1)ccc2)c4ccccc4)C
    ; CN1C(=O)C(NC1=N)(c2ccccc2)c3cccc(c3)c4
    cccnc4    		 (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one
    664 0KQ
    CHEMBL2011965
    ZINC000035825062    		 2 C18 H17 Cl N4 O InChI=1S/C18H17ClN4O/c1-2
    3-16(24)18(13-5-6-13,22-1
    7(23)20)14-4-2-3-11(7-14)
    12-8-15(19)10-21-9-12/h2-
    4,7-10,13H,5-6H2,1H3,(H2,
    20,22)/t18-/m1/s1;
    SZDQNTKTWBPIBH-GOSISDBHSA-N    		 CN1C(=N)N[C@@](C2CC2)(C1=O)c3cccc(c3)c4c
    ncc(Cl)c4; CN1C(=O)C(NC1=N)(c2cccc(c2)c3
    cc(cnc3)Cl)C4CC4; CN1C(=N)N[C](C2CC2)(C1
    =O)c3cccc(c3)c4cncc(Cl)c4; [H]/N=C/1\N[C
    @@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)Cl)C4C
    C4; O=C1N(C(=[N@H])NC1(c3cccc(c2cc(Cl)cn
    c2)c3)C4CC4)C    		 (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
    665 0KR
    CHEMBL2012070
    ZINC000043206772    		 2 C21 H20 N4 O InChI=1S/C21H20N4O/c1-3-5
    -14-10-16(13-23-12-14)15-
    6-4-7-18(11-15)21(17-8-9-
    17)19(26)25(2)20(22)24-21
    /h4,6-7,10-13,17H,8-9H2,1
    -2H3,(H2,22,24)/t21-/m1/s
    1;
    HORHMTMHXZJNQJ-OAQYLSRUSA-N    		 CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)
    C3=O)C4CC4; [H]/N=C/1\N[C@@](C(=O)N1C)(c
    2cccc(c2)c3cc(cnc3)C#CC)C4CC4; O=C1N(C(=
    [N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4
    )C; CC#Cc1cncc(c1)c2cccc(c2)[C]3(NC(=N)N
    (C)C3=O)C4CC4; CC#Cc1cc(cnc1)c2cccc(c2)C
    3(C(=O)N(C(=N)N3)C)C4CC4    		 (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
    666 0KS
    CHEMBL203682
    ZINC000001906924    		 2 C16 H13 F6 N O3 S InChI=1S/C16H13F6NO3S/c1-
    23(27(25,26)13-5-3-2-4-6-
    13)12-9-7-11(8-10-12)14(2
    4,15(17,18)19)16(20,21)22
    /h2-10,24H,1H3;
    CNVKZYLQZYULJV-UHFFFAOYSA-N    		 CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O
    )(=O)c2ccccc2; O=S(=O)(N(c1ccc(cc1)C(O)(
    C(F)(F)F)C(F)(F)F)C)c2ccccc2; CN(c1ccc(c
    c1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2c
    cccc2    		 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
    667 0KT
    ZINC000084605093    		 2 C22 H23 F3 N2 O4 S InChI=1S/C22H23F3N2O4S/c1
    -26(32(29,30)19-7-4-3-5-8
    -19)18-12-10-17(11-13-18)
    21(28,22(23,24)25)20-9-6-
    14-27(20)15-16-31-2/h3-14
    ,28H,15-16H2,1-2H3/t21-/m
    0/s1;
    YNUCWQDMZHYFEC-NRFANRHFSA-N    		 CN(c1ccc(cc1)C(c2cccn2CCOC)(C(F)(F)F)O)S
    (=O)(=O)c3ccccc3; COCCn1cccc1[C@@](O)(c2
    ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F
    ; CN(c1ccc(cc1)[C@](c2cccn2CCOC)(C(F)(F)
    F)O)S(=O)(=O)c3ccccc3; O=S(=O)(c1ccccc1)
    N(c2ccc(cc2)C(O)(c3cccn3CCOC)C(F)(F)F)C;
    COCCn1cccc1[C](O)(c2ccc(cc2)N(C)[S](=O)
    (=O)c3ccccc3)C(F)(F)F    		 N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide
    668 0KU
    ZINC000084756748    		 2 C19 H23 Cl N4 O3 S InChI=1S/C19H23ClN4O3S/c1
    -11-15(10-25)28-19(22-11)
    16(14-4-2-3-9-21-14)24-18
    (27)17(26)23-13-7-5-12(20
    )6-8-13/h5-8,14,16,21,25H
    ,2-4,9-10H2,1H3,(H,23,26)
    (H,24,27)/t14-,16-/m0/s1;
    XEDSYSDQIUMILN-HOCLYGCPSA-N    		 Cc1c(sc(n1)C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(
    cc3)Cl)CO; Cc1nc(sc1CO)[C@@H](NC(=O)C(=O
    )Nc2ccc(Cl)cc2)[C@@H]3CCCCN3; Cc1c(sc(n1
    )[C@H]([C@@H]2CCCCN2)NC(=O)C(=O)Nc3ccc(c
    c3)Cl)CO; Cc1nc(sc1CO)[CH](NC(=O)C(=O)Nc
    2ccc(Cl)cc2)[CH]3CCCCN3; O=C(NC(c1nc(c(s
    1)CO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3    		 N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
    669 0KV
    CHEMBL141424
    ZINC000003943047    		 2 C23 H34 N6 O5 S InChI=1S/C23H34N6O5S/c24-
    23(25)29-11-4-8-18(13-29)
    12-19(15-30)26-21(31)14-2
    8-10-5-9-20(22(28)32)27-3
    5(33,34)16-17-6-2-1-3-7-1
    7/h1-3,6-7,15,18-20,27H,4
    -5,8-14,16H2,(H3,24,25)(H
    ,26,31)/t18-,19-,20-/m0/s
    1;
    DATYERRDSFNBDN-UFYCRDLUSA-N    		 [H]/N=C(\N)/N1CCC[C@H](C1)C[C@@H](C=O)NC
    (=O)CN2CCC[C@@H](C2=O)NS(=O)(=O)Cc3ccccc
    3; O=C(NC(C=O)CC1CCCN(C(=[N@H])N)C1)CN3C
    (=O)C(NS(=O)(=O)Cc2ccccc2)CCC3; c1ccc(cc
    1)CS(=O)(=O)NC2CCCN(C2=O)CC(=O)NC(CC3CCC
    N(C3)C(=N)N)C=O; NC(=N)N1CCC[CH](C[CH](N
    C(=O)CN2CCC[CH](N[S](=O)(=O)Cc3ccccc3)C2
    =O)C=O)C1; NC(=N)N1CCC[C@@H](C[C@H](NC(=
    O)CN2CCC[C@H](N[S](=O)(=O)Cc3ccccc3)C2=O
    )C=O)C1    		 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide;
    CVS1695
    670 0KW
    ZINC000084757164    		 2 C20 H25 Cl N4 O3 S InChI=1S/C20H25ClN4O3S/c1
    -12-16(9-11-26)29-20(23-1
    2)17(15-4-2-3-10-22-15)25
    -19(28)18(27)24-14-7-5-13
    (21)6-8-14/h5-8,15,17,22,
    26H,2-4,9-11H2,1H3,(H,24,
    27)(H,25,28)/t15-,17-/m0/
    s1;
    CXKXTRRHRJSSBG-RDJZCZTQSA-N    		 Cc1c(sc(n1)[C@H]([C@@H]2CCCCN2)NC(=O)C(=
    O)Nc3ccc(cc3)Cl)CCO; Cc1nc(sc1CCO)[C@@H]
    (NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3;
    O=C(NC(c1nc(c(s1)CCO)C)C2NCCCC2)C(=O)Nc
    3ccc(Cl)cc3; Cc1nc(sc1CCO)[CH](NC(=O)C(=
    O)Nc2ccc(Cl)cc2)[CH]3CCCCN3; Cc1c(sc(n1)
    C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CCO    		 N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
    671 0KX
    ZINC000032016790    		 85 C9 H17 N4 O12 P3 InChI=1S/C9H17N4O12P3/c10
    -7-1-2-13(9(15)11-7)8-3-5
    (14)6(24-8)4-23-26(16,17)
    12-27(18,19)25-28(20,21)2
    2/h1-2,5-6,8,14H,3-4H2,(H
    2,10,11,15)(H2,20,21,22)(
    H3,12,16,17,18,19)/t5-,6+
    ,8+/m0/s1;
    STYMTWKSQLVXJN-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2; NC1=N
    C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](
    O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2; C1C(C(
    OC1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=
    O)(O)O)O)O; O=P(O)(O)OP(=O)(O)NP(=O)(O)O
    CC2OC(N1C(=O)N=C(N)C=C1)CC2O; C1[C@@H]([
    C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(NP(=
    O)(O)OP(=O)(O)O)O)O    		 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine
    672 0KY
    ZINC000043176572    		 7 C10 H14 N4 O2 S InChI=1S/C10H14N4O2S/c1-3
    -16-6(2)4-14-8-7(11-5-12-
    8)9(15)13-10(14)17/h5-6H,
    3-4H2,1-2H3,(H,11,12)(H,1
    3,15,17)/t6-/m1/s1;
    QOTIDWBGIWZLOV-ZCFIWIBFSA-N    		 CCOC(C)CN1c2c(nc[nH]2)C(=O)NC1=S; CCO[C@
    H](C)CN1c2c(nc[nH]2)C(=O)NC1=S; CCO[CH](
    C)CN1C(=S)NC(=O)c2nc[nH]c12; O=C2c1ncnc1
    N(C(=S)N2)CC(OCC)C; CCO[C@H](C)CN1C(=S)N
    C(=O)c2nc[nH]c12    		 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one
    673 0KZ
    ZINC000098207821    		 0 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-6
    -4-14(11(17)13-10(6)16)8-
    2-9(15)12(3-7(8)12)5-21-2
    2(18,19)20/h4,7-9,15H,2-3
    ,5H2,1H3,(H,13,16,17)(H2,
    18,19,20)/t7-,8+,9+,12+/m
    1/s1;
    UGXPFKYDADDXLN-ARHDFHRDSA-N    		 CC1=CN([C@H]2C[C@H](O)[C@]3(CO[P](O)(O)=
    O)C[C@H]23)C(=O)NC1=O; CC1=CN(C(=O)NC1=O
    )[C@H]2C[C@@H](C3([C@@H]2C3)COP(=O)(O)O)
    O; CC1=CN([CH]2C[CH](O)[C]3(CO[P](O)(O)=
    O)C[CH]23)C(=O)NC1=O; O=P(O)(O)OCC32C(C(
    N1C=C(C(=O)NC1=O)C)CC2O)C3; CC1=CN(C(=O)
    NC1=O)C2CC(C3(C2C3)COP(=O)(O)O)O    		 [(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate;
    2'-exo-methanocarba-thymidine monophosphate;
    North-methanocarba-thymidine monophosphate
    674 0L0
    ZINC000098207822    		 8 C25 H26 N3 O8 P InChI=1S/C25H26N3O8P/c1-1
    5-24(29)20(19(12-26-15)14
    -36-37(32,33)34)13-27-21-
    10-17-9-18(8-16-6-4-3-5-7
    -16)23(35-2)11-22(17)28(3
    1)25(21)30/h3-7,9-12,27,2
    9,31H,8,13-14H2,1-2H3,(H2
    ,32,33,34);
    XUOFFKSMLSNCMV-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc
    3N(C2=O)O)OC)Cc4ccccc4)O; COc1cc2N(O)C(=
    O)C(=Cc2cc1Cc3ccccc3)NCc4c(O)c(C)ncc4CO[
    P](O)(O)=O; O=P(O)(O)OCc1cnc(c(O)c1CNC4=
    Cc2c(cc(OC)c(c2)Cc3ccccc3)N(O)C4=O)C    		 (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    675 0L1
    CHEMBL1157
    ZINC000001530348    		 7 C6 H10 O4 InChI=1S/C6H10O4/c7-5(8)3
    -1-2-4-6(9)10/h1-4H2,(H,7
    ,8)(H,9,10);
    WNLRTRBMVRJNCN-UHFFFAOYSA-N    		 O=C(O)CCCCC(=O)O; C(CCC(=O)O)CC(=O)O; OC
    (=O)CCCCC(O)=O    		 hexanedioic acid;
    Adipic acid
    676 0L3
    ZINC000098207823    		 1 C26 H42 N5 O14 P3 InChI=1S/C26H42N5O14P3/c2
    7-25-24-19(11-7-6-9-13-28
    -22(34)12-8-4-2-1-3-5-10-
    14-32)16-31(26(24)30-18-2
    9-25)23-15-20(33)21(43-23
    )17-42-47(38,39)45-48(40,
    41)44-46(35,36)37/h16,18,
    20-21,23,32-33H,1-6,8-10,
    12-15,17H2,(H,28,34)(H,38
    ,39)(H,40,41)(H2,27,29,30
    )(H2,35,36,37)/t20-,21+,2
    3+/m0/s1;
    JQTQPUSSMXPQMW-QZNHQXDQSA-N    		 c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCC
    O; c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCC
    CNC(=O)CCCCCCCCCO; Nc1ncnc2n(cc(C#CCCCNC
    (=O)CCCCCCCCCO)c12)[CH]3C[CH](O)[CH](CO[
    P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3; Nc1
    ncnc2n(cc(C#CCCCNC(=O)CCCCCCCCCO)c12)[C@
    H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)O3; O=P(O)(O)OP(=O)(O)OP(
    =O)(O)OCC3OC(n2cc(C#CCCCNC(=O)CCCCCCCCCO
    )c1c(ncnc12)N)CC3O    		 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    677 0L4
    ZINC000098207824    		 1 C16 H24 N5 O12 P3 InChI=1S/C16H24N5O12P3/c1
    7-5-3-1-2-4-10-7-21(16-14
    (10)15(18)19-9-20-16)13-6
    -11(22)12(31-13)8-30-35(2
    6,27)33-36(28,29)32-34(23
    ,24)25/h7,9,11-13,22H,1,3
    ,5-6,8,17H2,(H,26,27)(H,2
    8,29)(H2,18,19,20)(H2,23,
    24,25)/t11-,12+,13+/m0/s1;
    MCSGHAFVOBYWGE-YNEHKIRRSA-N    		 NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](
    O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3ncnc(
    N)c13; c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H
    ](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C
    #CCCCN; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3O
    C(n2cc(C#CCCCN)c1c(ncnc12)N)CC3O; c1c(c2
    c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP
    (=O)(O)O)O)N)C#CCCCN; NCCCC#Cc1cn([CH]2C
    [CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)O2)c3ncnc(N)c13    		 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    678 0L5
    ZINC000098207825    		 1 C24 H40 N3 O16 P3 InChI=1S/C24H40N3O16P3/c2
    8-14-10-5-3-1-2-4-8-12-21
    (30)25-13-9-6-7-11-18-16-
    27(24(32)26-23(18)31)22-1
    5-19(29)20(41-22)17-40-45
    (36,37)43-46(38,39)42-44(
    33,34)35/h16,19-20,22,28-
    29H,1-6,8-10,12-15,17H2,(
    H,25,30)(H,36,37)(H,38,39
    )(H,26,31,32)(H2,33,34,35
    )/t19-,20+,22+/m0/s1;
    UGHLPDROZCTFGX-TUNNFDKTSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C
    #CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O; O=P(O)(O)OP(=O)(O)OP(=O)(
    O)OCC2OC(N1C(=O)NC(=O)C(C#CCCCNC(=O)CCCC
    CCCCCO)=C1)CC2O; OCCCCCCCCCC(=O)NCCCC#CC
    1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; OCCCCC
    CCCCC(=O)NCCCC#CC1=CN([C@H]2C[C@H](O)[C@
    @H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)
    O2)C(=O)NC1=O; C1C(C(OC1N2C=C(C(=O)NC2=O
    )C#CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)
    (O)OP(=O)(O)O)O    		 2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}uridine 5'-(tetrahydrogen triphosphate)
    679 0L6
    ZINC000098207826    		 1 C14 H25 N4 O13 P3 InChI=1S/C14H25N4O13P3/c1
    5-5-3-1-2-4-9-7-18(14(20)
    17-13(9)16)12-6-10(19)11(
    29-12)8-28-33(24,25)31-34
    (26,27)30-32(21,22)23/h10
    -12,19H,1,3,5-8,15-16H2,(
    H,17,20)(H,24,25)(H,26,27
    )(H2,21,22,23)/t10-,11+,1
    2+/m0/s1;
    QDKMIMUSGQEUSC-QJPTWQEYSA-N    		 NCCCC#CC1=C(N)NC(=O)N(C1)[CH]2C[CH](O)[C
    H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O
    2; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C
    (=O)NC(=C(C#CCCCN)C1)N)CC2O; C1C(C(OC1N2
    CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O; C1[C@@H]([C@H](O[C@H]1N2C
    C(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)O)O; NCCCC#CC1=C(N)NC(=O)N(C1)[
    C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)
    (=O)O[P](O)(O)=O)O2    		 5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahydrogen triphosphate)
    680 0L7
    ZINC000098207827    		 1 C16 H24 N5 O13 P3 InChI=1S/C16H24N5O13P3/c1
    7-5-3-1-2-4-9-7-21(14-13(
    9)15(23)20-16(18)19-14)12
    -6-10(22)11(32-12)8-31-36
    (27,28)34-37(29,30)33-35(
    24,25)26/h7,10-12,22H,1,3
    ,5-6,8,17H2,(H,27,28)(H,2
    9,30)(H2,24,25,26)(H3,18,
    19,20,23)/t10-,11+,12+/m0
    /s1;
    XIWGGMXHUSVMFH-QJPTWQEYSA-N    		 c1c(c2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN; O=P(O)(
    O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c1N=C(N)NC(
    =O)c1c(C#CCCCN)c2)CC3O; c1c(c2c(n1[C@H]3
    C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)O)O)N=C(NC2=O)N)C#CCCCN; NCCCC#Cc1c
    n([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13; NC
    CCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)N
    C(=O)c13    		 2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    681 0L8
    ZINC000035876270    		 2 C17 H13 Br O3 InChI=1S/C17H13BrO3/c18-1
    6-8-11(9-19)7-15(13-5-6-2
    1-10-13)17(16)12-1-3-14(2
    0)4-2-12/h1-8,10,19-20H,9
    H2;
    VXUYUWOEWFNCIK-UHFFFAOYSA-N    		 c1cc(ccc1c2c(cc(cc2Br)CO)c3ccoc3)O; OCc1
    cc(Br)c(c2ccc(O)cc2)c(c1)c3cocc3; Brc1cc
    (cc(c1c2ccc(O)cc2)c3ccoc3)CO    		 2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol
    682 0L9
    CHEMBL3259893    		 2 C19 H15 Br Cl N O3 InChI=1S/C19H15BrClNO3/c1
    -10-16(18(25-2)19(23)24)1
    7(11-3-6-13(21)7-4-11)14-
    9-12(20)5-8-15(14)22-10/h
    3-9,18H,1-2H3,(H,23,24)/t
    18-/m0/s1;
    BNDPDYQQAJUJPY-SFHVURJKSA-N    		 Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(=
    O)O)OC; O=C(O)C(OC)c1c(c2cc(Br)ccc2nc1C)
    c3ccc(Cl)cc3; Cc1c(c(c2cc(ccc2n1)Br)c3cc
    c(cc3)Cl)[C@@H](C(=O)O)OC; CO[CH](C(O)=O
    )c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3; CO[C
    @H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl
    )cc3    		 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid
    683 0LA
    CHEMBL2171249
    ZINC000000020235    		 4 C15 H12 Cl N O2 InChI=1S/C15H12ClNO2/c1-8
    (15(18)19)9-2-4-11-12-7-1
    0(16)3-5-13(12)17-14(11)6
    -9/h2-8,17H,1H3,(H,18,19)
    /t8-/m0/s1;
    PUXBGTOOZJQSKH-QMMMGPOBSA-N    		 C[C@@H](c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)
    O; C[CH](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc2
    3)c1; C[C@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl
    )cc23)c1; CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)
    C(=O)O; O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)
    C    		 (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;
    (S)-carprofen
    684 0LB
    CHEMBL2070936
    ZINC000084689572    		 1 C22 H27 F N4 O2 InChI=1S/C22H27FN4O2/c23-
    16-5-7-17(8-6-16)26-11-13
    -27(14-12-26)21(29)19-4-2
    -1-3-18(19)20(28)25-22(15
    -24)9-10-22/h5-8,18-19H,1
    -4,9-14H2,(H,25,28)/t18-,
    19-/m1/s1;
    GHDIYQHGVKVLJX-RTBURBONSA-N    		 c1cc(ccc1N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]
    3C(=O)NC4(CC4)C#N)F; O=C(N2CCN(c1ccc(F)c
    c1)CC2)C4CCCCC4C(=O)NC3(C#N)CC3; Fc1ccc(
    cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O
    )NC4(CC4)C#N; c1cc(ccc1N2CCN(CC2)C(=O)C3
    CCCCC3C(=O)NC4(CC4)C#N)F; Fc1ccc(cc1)N2C
    CN(CC2)C(=O)[CH]3CCCC[CH]3C(=O)NC4(CC4)C
    #N    		 (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide
    685 0LC
    CHEMBL2164678
    ZINC000095556465    		 2 C23 H25 F N4 O2 InChI=1S/C23H25FN4O2/c24-
    14-5-6-19-17(11-14)18-12-
    28(10-7-20(18)26-19)22(30
    )16-4-2-1-3-15(16)21(29)2
    7-23(13-25)8-9-23/h5-6,11
    ,15-16,26H,1-4,7-10,12H2,
    (H,27,29)/t15-,16-/m1/s1;
    HGJTURTZFKNELD-HZPDHXFCSA-N    		 c1cc2c(cc1F)c3c([nH]2)CCN(C3)C(=O)C4CCCC
    C4C(=O)NC5(CC5)C#N; c1cc2c(cc1F)c3c([nH]
    2)CCN(C3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(
    CC5)C#N; Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[
    C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N; Fc1ccc
    2[nH]c3CCN(Cc3c2c1)C(=O)[CH]4CCCC[CH]4C(
    =O)NC5(CC5)C#N; N#CC5(NC(=O)C4CCCCC4C(=O
    )N2Cc1c3c(nc1CC2)ccc(F)c3)CC5    		 (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide
    686 0LD
    ZINC000098207829    		 4 C20 H20 N5 O7 P InChI=1S/C20H20N5O7P/c1-1
    2-18(26)16(14(8-21-12)11-
    32-33(29,30)31)9-22-17-7-
    13-10-24(15-5-3-2-4-6-15)
    23-19(13)25(28)20(17)27/h
    2-8,10,22,26,28H,9,11H2,1
    H3,(H2,29,30,31);
    FBCNGBFCTRTRCW-UHFFFAOYSA-N    		 O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2cn(nc2N(O
    )C3=O)c4ccccc4)C; Cc1ncc(CO[P](O)(O)=O)c
    (CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O; Cc
    1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C
    2=O)O)c4ccccc4)O    		 (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    687 0LF
    ZINC000098207830    		 0 C15 H21 N O3 InChI=1S/C15H21NO3/c17-15
    (18)14-10-13(11-16-14)19-
    9-5-4-8-12-6-2-1-3-7-12/h
    1-3,6-7,13-14,16H,4-5,8-1
    1H2,(H,17,18)/t13-,14+/m1
    /s1;
    ZGDRYJSZIBKFTN-KGLIPLIRSA-N    		 c1ccc(cc1)CCCCO[C@@H]2C[C@H](NC2)C(=O)O;
    OC(=O)[CH]1C[CH](CN1)OCCCCc2ccccc2; OC(
    =O)[C@@H]1C[C@H](CN1)OCCCCc2ccccc2; O=C(
    O)C2NCC(OCCCCc1ccccc1)C2; c1ccc(cc1)CCCC
    OC2CC(NC2)C(=O)O    		 (4R)-4-(4-phenylbutoxy)-L-proline
    688 0LG
    CHEMBL2047040
    ZINC000084758523    		 1 C35 H44 N4 O6 S InChI=1S/C35H44N4O6S/c1-2
    4(2)27-14-10-11-25(17-27)
    21-36-22-33(40)32-23-45-1
    6-9-8-15-31(26-12-6-5-7-1
    3-26)37-34(41)28-18-29(35
    (42)38-32)20-30(19-28)39(
    3)46(4,43)44/h5-14,17-20,
    24,31-33,36,40H,15-16,21-
    23H2,1-4H3,(H,37,41)(H,38
    ,42)/b9-8+/t31-,32-,33+/m
    0/s1;
    XYJDOUBLYLOJJL-YNYOQIOBSA-N    		 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C
    [C@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C
    )(=O)=O)c4ccccc4)c1; O=S(=O)(N(c1cc3cc(c
    1)C(=O)NC(COCC=CCC(c2ccccc2)NC3=O)C(O)CN
    Cc4cccc(c4)C(C)C)C)C; CC(C)c1cccc(c1)CNC
    C(C2COCC=CCC(NC(=O)c3cc(cc(c3)N(C)S(=O)(
    =O)C)C(=O)N2)c4ccccc4)O; CC(C)c1cccc(c1)
    CNC[C@H]([C@@H]2COC/C=C/C[C@H](NC(=O)c3c
    c(cc(c3)N(C)S(=O)(=O)C)C(=O)N2)c4ccccc4)
    O; CC(C)c1cccc(CNC[CH](O)[CH]2COCC=CC[CH
    ](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C)(=O
    )=O)c4ccccc4)c1    		 N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide
    689 0LH
    ZINC000002022112    		 2 C10 H12 N2 InChI=1S/C10H12N2/c11-6-8
    -12-7-5-9-3-1-2-4-10(9)12
    /h1-5,7H,6,8,11H2;
    BXEFQUSYBZYTAE-UHFFFAOYSA-N    		 NCCn1ccc2ccccc12; c1cccc2c1ccn2CCN; c1cc
    c2c(c1)ccn2CCN    		 2-(1H-indol-1-yl)ethanamine
    690 0LI
    CHEMBL1171837
    DB08901
    ZINC000036701290    		 28 C29 H27 F3 N6 O InChI=1S/C29H27F3N6O/c1-2
    0-5-6-22(16-21(20)8-10-25
    -18-33-27-4-3-11-34-38(25
    )27)28(39)35-24-9-7-23(26
    (17-24)29(30,31)32)19-37-
    14-12-36(2)13-15-37/h3-7,
    9,11,16-18H,12-15,19H2,1-
    2H3,(H,35,39);
    PHXJVRSECIGDHY-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#C
    c4cnc5cccnn45)cc2C(F)(F)F; FC(F)(F)c1cc(
    ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4ccc
    nn34)c(cc5)C; Cc1ccc(cc1C#Cc2cnc3n2nccc3
    )C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C    		 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide;
    Ponatinib
    691 0LJ
    CHEMBL2219814
    ZINC000095556243    		 2 C18 H17 Cl F N5 O2 InChI=1S/C18H17ClFN5O2/c1
    9-12-6-5-10(8-13(12)20)23
    -16(26)17(27)25-15-11-4-2
    -1-3-9(11)7-14(15)24-18(2
    1)22/h1-6,8,14-15H,7H2,(H
    ,23,26)(H,25,27)(H4,21,22
    ,24)/t14-,15-/m1/s1;
    ICNIHLCRBSFIFO-HUUCEWRRSA-N    		 NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3
    ccc(Cl)c(F)c3; [H]/N=C(/N)\N[C@@H]1Cc2cc
    ccc2[C@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl; c
    1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)
    Cl)NC(=N)N; NC(=N)N[C@@H]1Cc2ccccc2[C@H]
    1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3; Clc1ccc(cc
    1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N    		 N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
    692 0LK
    CHEMBL2219813
    ZINC000095556665    		 1 C18 H17 Cl F N5 O2 InChI=1S/C18H17ClFN5O2/c1
    9-12-6-5-10(8-13(12)20)23
    -16(26)17(27)25-15-11-4-2
    -1-3-9(11)7-14(15)24-18(2
    1)22/h1-6,8,14-15H,7H2,(H
    ,23,26)(H,25,27)(H4,21,22
    ,24)/t14-,15-/m0/s1;
    ICNIHLCRBSFIFO-GJZGRUSLSA-N    		 NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3
    ccc(Cl)c(F)c3; c1ccc2c(c1)CC(C2NC(=O)C(=
    O)Nc3ccc(c(c3)F)Cl)NC(=N)N; [H]/N=C(\N)/
    N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc
    (c(c3)F)Cl; NC(=N)N[C@H]1Cc2ccccc2[C@@H]
    1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3; Clc1ccc(cc
    1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N    		 N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
    693 0LL
    CHEMBL2171088
    ZINC000095553306    		 2 C17 H15 Cl F N3 O2 InChI=1S/C17H15ClFN3O2/c1
    8-12-6-5-10(8-13(12)19)21
    -16(23)17(24)22-15-11-4-2
    -1-3-9(11)7-14(15)20/h1-6
    ,8,14-15H,7,20H2,(H,21,23
    )(H,22,24)/t14-,15-/m0/s1;
    SCJMJOCYIDGAMT-GJZGRUSLSA-N    		 Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3N;
    N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3cc
    c(Cl)c(F)c3; c1ccc2c(c1)CC(C2NC(=O)C(=O)
    Nc3ccc(c(c3)F)Cl)N; N[CH]1Cc2ccccc2[CH]1
    NC(=O)C(=O)Nc3ccc(Cl)c(F)c3; c1ccc2c(c1)
    C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)C
    l)N    		 N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
    694 0LM
    CHEMBL1645118
    ZINC000052913585    		 2 C18 H25 Cl F N3 O2 InChI=1S/C18H25ClFN3O2/c1
    -17(2)9-12(10-18(3,4)23(1
    7)5)22-16(25)15(24)21-11-
    6-7-13(19)14(20)8-11/h6-8
    ,12H,9-10H2,1-5H3,(H,21,2
    4)(H,22,25);
    BDBJXDJHRQCGDD-UHFFFAOYSA-N    		 CC1(CC(CC(N1C)(C)C)NC(=O)C(=O)Nc2ccc(c(c
    2)F)Cl)C; Clc1ccc(cc1F)NC(=O)C(=O)NC2CC(
    N(C)C(C)(C)C2)(C)C; CN1C(C)(C)CC(CC1(C)C
    )NC(=O)C(=O)Nc2ccc(Cl)c(F)c2    		 N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
    695 0LN
    CHEMBL2043027
    ZINC000084727663    		 1 C32 H38 N4 O5 S InChI=1S/C32H38N4O5S/c1-3
    4-15-7-8-16-35(2)42(39,40
    )33-31(37)22-11-13-27-28(
    19-22)36-20-24(32(34)38)1
    7-23-18-25(41-3)12-14-26(
    23)30(36)29(27)21-9-5-4-6
    -10-21/h11-14,17-19,21H,4
    -10,15-16,20H2,1-3H3,(H,3
    3,37);
    LTHKMHZATSPXJT-UHFFFAOYSA-N    		 CN1CCCCN(S(=O)(=O)NC(=O)c2ccc3c(c2)n4c(c
    3C5CCCCC5)-c6ccc(cc6C=C(C4)C1=O)OC)C; CO
    c1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C
    (=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1; O=C
    2C6=Cc1cc(OC)ccc1c4n(c3cc(C(=O)NS(=O)(=O
    )N(C)CCCCN2C)ccc3c4C5CCCCC5)C6    		 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide
    696 0LO
    CHEMBL3617324
    ZINC000000159004    		 3 C12 H9 N O2 InChI=1S/C12H9NO2/c14-12(
    15)11-6-10(7-13-8-11)9-4-
    2-1-3-5-9/h1-8H,(H,14,15);
    VKFXHYRIHRTEIV-UHFFFAOYSA-N    		 O=C(O)c2cc(c1ccccc1)cnc2; OC(=O)c1cncc(c
    1)c2ccccc2; c1ccc(cc1)c2cc(cnc2)C(=O)O    		 5-phenylpyridine-3-carboxylic acid
    697 0LP
    ZINC000095920948    		 1 C20 H25 N O8 InChI=1S/C20H25NO8/c1-11(
    23)21-15-16(25)13(9-5-8-1
    2-6-3-2-4-7-12)18(20(27)2
    8)29-19(15)17(26)14(24)10
    -22/h2-8,14-17,19,22,24-2
    6H,9-10H2,1H3,(H,21,23)(H
    ,27,28)/b8-5+/t14-,15-,16
    +,17+,19-/m1/s1;
    LRXKGKMIXXSWGY-KXNCHKOWSA-N    		 CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=
    Cc2ccccc2)O; CC(=O)N[C@@H]1[C@@H](O)C(=C
    (O[C@H]1[C@@H](O)[C@H](O)CO)C(O)=O)C/C=C
    /c2ccccc2; CC(=O)N[CH]1[CH](O)C(=C(O[CH]
    1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccccc2; C
    C(=O)NC1C(O)C(=C(OC1C(O)C(O)CO)C(O)=O)C[
    C@H]=Cc2ccccc2; CC(=O)N[C@@H]1[C@H](C(=C
    (O[C@H]1[C@H]([C@@H](CO)O)O)C(=O)O)C/C=C
    /c2ccccc2)O    		 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid;
    5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
    698 0LQ
    ZINC000095920838    		 2 C32 H29 N3 O2 InChI=1S/C32H29N3O2/c36-3
    1-32(37)35(30(25-17-9-3-1
    0-18-25)26-19-11-4-12-20-
    26)28-22-33-21-27(28)34(3
    1)29(23-13-5-1-6-14-23)24
    -15-7-2-8-16-24/h1-20,27-
    30,33H,21-22H2/t27-,28-/m
    0/s1;
    YLCOBFHUORVRLI-NSOVKSMOSA-N    		 O=C1C(=O)N(C4CNCC4N1C(c2ccccc2)c3ccccc3)
    C(c5ccccc5)c6ccccc6; c1ccc(cc1)C(c2ccccc
    2)N3C4CNCC4N(C(=O)C3=O)C(c5ccccc5)c6cccc
    c6; O=C1N([C@H]2CNC[C@@H]2N(C(c3ccccc3)c
    4ccccc4)C1=O)C(c5ccccc5)c6ccccc6; c1ccc(
    cc1)C(c2ccccc2)N3[C@H]4CNC[C@@H]4N(C(=O)
    C3=O)C(c5ccccc5)c6ccccc6; O=C1N([CH]2CNC
    [CH]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5cccc
    c5)c6ccccc6    		 (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
    699 0LR
    CHEMBL2322604
    ZINC000095584120    		 2 C22 H23 N O InChI=1S/C22H23NO/c1-2-7-
    19(8-3-1)21-12-13-23-15-2
    2(21)24-16-17-10-11-18-6-
    4-5-9-20(18)14-17/h1-11,1
    4,21-23H,12-13,15-16H2/t2
    1-,22+/m1/s1;
    CLTKEDPZPCYCIO-YADHBBJMSA-N    		 O(Cc2cc1ccccc1cc2)C4C(c3ccccc3)CCNC4; c1
    ccc(cc1)C2CCNCC2OCc3ccc4ccccc4c3; c1ccc(
    cc1)[C@H]2CCNC[C@@H]2OCc3ccc4ccccc4c3; C
    1C[CH]([CH](CN1)OCc2ccc3ccccc3c2)c4ccccc
    4; C1C[C@@H]([C@H](CN1)OCc2ccc3ccccc3c2)
    c4ccccc4    		 (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine
    700 0LS
    CHEMBL2365206
    ZINC000035967279    		 6 C24 H25 Cl N2 InChI=1S/C24H25ClN2/c25-2
    2-11-13-24(14-12-22)27(23
    -9-5-2-6-10-23)18-21-17-2
    6-16-20(21)15-19-7-3-1-4-
    8-19/h1-14,20-21,26H,15-1
    8H2/t20-,21+/m1/s1;
    FCWGSUKXROLTNW-RTWAWAEBSA-N    		 c1ccc(cc1)CC2CNCC2CN(c3ccccc3)c4ccc(cc4)
    Cl; Clc1ccc(cc1)N(C[C@@H]2CNC[C@H]2Cc3cc
    ccc3)c4ccccc4; Clc1ccc(cc1)N(c2ccccc2)CC
    3C(CNC3)Cc4ccccc4; c1ccc(cc1)C[C@@H]2CNC
    [C@H]2CN(c3ccccc3)c4ccc(cc4)Cl; Clc1ccc(
    cc1)N(C[CH]2CNC[CH]2Cc3ccccc3)c4ccccc4    		 N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline
    701 0LT
    CHEMBL2365004
    ZINC000095585360    		 2 C27 H38 N2 O4 InChI=1S/C27H38N2O4/c1-20
    (2)29(19-24-18-28-17-23(2
    4)15-21-9-6-5-7-10-21)27(
    30)22-11-12-25(32-4)26(16
    -22)33-14-8-13-31-3/h5-7,
    9-12,16,20,23-24,28H,8,13
    -15,17-19H2,1-4H3/t23-,24
    +/m1/s1;
    PHCCFIGNVNPMML-RPWUZVMVSA-N    		 COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H
    ]2Cc3ccccc3)C(C)C; CC(C)N(C[C@@H]1CNC[C@
    H]1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC;
    CC(C)N(CC1CNCC1Cc2ccccc2)C(=O)c3ccc(c(c3
    )OCCCOC)OC; COCCCOc1cc(ccc1OC)C(=O)N(C[C
    H]2CNC[CH]2Cc3ccccc3)C(C)C; O=C(N(C(C)C)
    CC1C(CNC1)Cc2ccccc2)c3ccc(OC)c(OCCCOC)c3    		 N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
    702 0LU
    ZINC000095580770    		 2 C20 H23 N O S InChI=1S/C20H23NOS/c22-15
    (14-21-11-5-6-12-21)13-18
    -16-7-1-3-9-19(16)23-20-1
    0-4-2-8-17(18)20/h1-4,7-1
    0,15,18,22H,5-6,11-14H2/t
    15-/m0/s1;
    SJCVUEZFZDNDKT-HNNXBMFYSA-N    		 OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4; O[C
    @@H](CC1c2ccccc2Sc3ccccc13)CN4CCCC4; c1c
    cc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O; c1cc
    c2c(c1)C(c3ccccc3S2)C[C@@H](CN4CCCC4)O;
    O[CH](CC1c2ccccc2Sc3ccccc13)CN4CCCC4    		 (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol
    703 0LV
    CHEMBL4226715
    ZINC000004271744    		 4 C11 H14 O2 InChI=1S/C11H14O2/c1-11(2
    )6-8-4-3-5-9(7-12)10(8)13
    -11/h3-5,12H,6-7H2,1-2H3;
    LKFXMRFTJVYQMT-UHFFFAOYSA-N    		 CC1(C)Cc2cccc(CO)c2O1; OCc2cccc1c2OC(C1)
    (C)C; CC1(Cc2cccc(c2O1)CO)C    		 (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol
    704 0LW
    ZINC000095580771    		 1 C20 H23 N O S InChI=1S/C20H23NOS/c22-15
    (14-21-11-5-6-12-21)13-18
    -16-7-1-3-9-19(16)23-20-1
    0-4-2-8-17(18)20/h1-4,7-1
    0,15,18,22H,5-6,11-14H2/t
    15-/m1/s1;
    SJCVUEZFZDNDKT-OAHLLOKOSA-N    		 O[CH](C[CH]1c2ccccc2Sc3ccccc13)CN4CCCC4;
    OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4; O[
    C@H](C[C@H]1c2ccccc2Sc3ccccc13)CN4CCCC4;
    c1ccc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O;
    c1ccc2c(c1)C(c3ccccc3S2)C[C@H](CN4CCCC4)
    O    		 (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol
    705 0LX
    CHEMBL1760318
    ZINC000071330007    		 1 C22 H28 F2 N2 O3 InChI=1S/C22H28F2N2O3/c1-
    29-21(17-7-11-20(24)12-8-
    17)14-18(22(27)26-28)4-2-
    3-13-25-15-16-5-9-19(23)1
    0-6-16/h5-12,18,21,25,28H
    ,2-4,13-15H2,1H3,(H,26,27
    )/t18-,21+/m0/s1;
    SZPWYHRMRFNOHH-GHTZIAJQSA-N    		 COC(CC(CCCCNCc1ccc(cc1)F)C(=O)NO)c2ccc(c
    c2)F; CO[CH](C[CH](CCCCNCc1ccc(F)cc1)C(=
    O)NO)c2ccc(F)cc2; CO[C@H](C[C@H](CCCCNCc
    1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2; Fc1ccc(c
    c1)CNCCCCC(C(=O)NO)CC(OC)c2ccc(F)cc2; CO
    [C@H](C[C@H](CCCCNCc1ccc(cc1)F)C(=O)NO)c
    2ccc(cc2)F    		 (2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
    706 0LY
    CHEMBL594768
    ZINC000003178194    		 3 C17 H24 Br N3 O2 InChI=1S/C17H24BrN3O2/c1-
    16(2)9-13(10-17(3,4)21-16
    )20-15(23)14(22)19-12-7-5
    -11(18)6-8-12/h5-8,13,21H
    ,9-10H2,1-4H3,(H,19,22)(H
    ,20,23);
    QQRFLGRIDNNARB-UHFFFAOYSA-N    		 CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)
    Br)C; CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2
    ccc(Br)cc2; Brc1ccc(cc1)NC(=O)C(=O)NC2CC
    (NC(C)(C)C2)(C)C    		 N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide;
    NBD-557
    707 0LZ
    ZINC000052913619    		 2 C18 H17 Cl F N3 O2 InChI=1S/C18H17ClFN3O2/c1
    9-14-6-5-12(9-15(14)20)23
    -18(25)17(24)22-10-16-13-
    4-2-1-3-11(13)7-8-21-16/h
    1-6,9,16,21H,7-8,10H2,(H,
    22,24)(H,23,25)/t16-/m1/s
    1;
    REQBBGSBIRNOFT-MRXNPFEDSA-N    		 c1ccc2c(c1)CCNC2CNC(=O)C(=O)Nc3ccc(c(c3)
    F)Cl; Fc1cc(NC(=O)C(=O)NC[CH]2NCCc3ccccc
    23)ccc1Cl; Fc1cc(NC(=O)C(=O)NC[C@H]2NCCc
    3ccccc23)ccc1Cl; Clc1ccc(cc1F)NC(=O)C(=O
    )NCC3c2c(cccc2)CCN3; c1ccc2c(c1)CCN[C@@H
    ]2CNC(=O)C(=O)Nc3ccc(c(c3)F)Cl    		 N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide
    708 0M1
    CHEMBL1645270
    ZINC000066263524    		 2 C15 H19 Cl F N3 O4 InChI=1S/C15H19ClFN3O4/c1
    -15(2)23-11(6-18)12(24-15
    )7-19-13(21)14(22)20-8-3-
    4-9(16)10(17)5-8/h3-5,11-
    12H,6-7,18H2,1-2H3,(H,19,
    21)(H,20,22)/t11-,12-/m0/
    s1;
    KUDYRECLZBUMDK-RYUDHWBXSA-N    		 CC1(O[C@H]([C@@H](O1)CNC(=O)C(=O)Nc2ccc(
    c(c2)F)Cl)CN)C; Clc1ccc(cc1F)NC(=O)C(=O)
    NCC2OC(OC2CN)(C)C; CC1(C)O[CH](CN)[CH](C
    NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1; CC1(C)O[
    C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F
    )c2)O1; CC1(OC(C(O1)CNC(=O)C(=O)Nc2ccc(c
    (c2)F)Cl)CN)C    		 N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide
    709 0M2
    ZINC000095920583    		 2 C19 H20 N2 O InChI=1S/C19H20N2O/c1-13(
    22)10-21-11-16-14-6-2-4-8
    -18(14)20-19-9-5-3-7-15(1
    9)17(16)12-21/h2-9,13,20,
    22H,10-12H2,1H3/t13-/m1/s
    1;
    KUHCFTHIRUPZQC-CYBMUJFWSA-N    		 C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O;
    C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc2
    4; CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O;
    C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24;
    OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4    		 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol
    710 0M3
    CHEMBL2322204
    ZINC000043151992    		 2 C27 H31 N3 O3 S InChI=1S/C27H31N3O3S/c1-2
    0-12-14-25(15-13-20)34(32
    ,33)30-24-16-23(17-28-18-
    24)27(31)29-19-26(21-8-4-
    2-5-9-21)22-10-6-3-7-11-2
    2/h2-15,23-24,26,28,30H,1
    6-19H2,1H3,(H,29,31)/t23-
    ,24+/m0/s1;
    TUYPQRDSHLXMFM-BJKOFHAPSA-N    		 O=S(=O)(NC3CC(C(=O)NCC(c1ccccc1)c2ccccc2
    )CNC3)c4ccc(cc4)C; Cc1ccc(cc1)S(=O)(=O)N
    [C@@H]2C[C@@H](CNC2)C(=O)NCC(c3ccccc3)c4
    ccccc4; Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC
    [C@H](C2)C(=O)NCC(c3ccccc3)c4ccccc4; Cc1
    ccc(cc1)[S](=O)(=O)N[CH]2CNC[CH](C2)C(=O
    )NCC(c3ccccc3)c4ccccc4; Cc1ccc(cc1)S(=O)
    (=O)NC2CC(CNC2)C(=O)NCC(c3ccccc3)c4ccccc
    4    		 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
    711 0M4
    CHEMBL1645255
    ZINC000052913662    		 2 C16 H19 Cl F N3 O2 InChI=1S/C16H19ClFN3O2/c1
    7-12-4-3-11(6-13(12)18)21
    -15(23)14(22)20-9-16-5-1-
    2-10(16)7-19-8-16/h3-4,6,
    10,19H,1-2,5,7-9H2,(H,20,
    22)(H,21,23)/t10-,16+/m1/
    s1;
    BZIHKIJDFGVAIC-HWPZZCPQSA-N    		 c1cc(c(cc1NC(=O)C(=O)NCC23CCCC2CNC3)F)Cl
    ; Fc1cc(NC(=O)C(=O)NC[C]23CCC[CH]2CNC3)c
    cc1Cl; Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@
    H]2CNC3)ccc1Cl; Clc1ccc(cc1F)NC(=O)C(=O)
    NCC32CCCC3CNC2; c1cc(c(cc1NC(=O)C(=O)NC[
    C@@]23CCC[C@@H]2CNC3)F)Cl    		 N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocyclopenta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide
    712 0M5 2 C16 H19 Cl F N3 O2 InChI=1S/C16H19ClFN3O2/c1
    7-13-4-1-11(7-14(13)18)20
    -16(23)15(22)19-8-10-5-6-
    21(9-10)12-2-3-12/h1,4,7,
    10,12H,2-3,5-6,8-9H2,(H,1
    9,22)(H,20,23)/t10-/m1/s1;
    WJMIBQNZONFNCE-SNVBAGLBSA-N    		 c1cc(c(cc1NC(=O)C(=O)NC[C@H]2CCN(C2)C3CC
    3)F)Cl; Fc1cc(NC(=O)C(=O)NC[CH]2CCN(C2)C
    3CC3)ccc1Cl; c1cc(c(cc1NC(=O)C(=O)NCC2CC
    N(C2)C3CC3)F)Cl; Clc1ccc(cc1F)NC(=O)C(=O
    )NCC3CCN(C2CC2)C3; Fc1cc(NC(=O)C(=O)NC[C
    @H]2CCN(C2)C3CC3)ccc1Cl    		 N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl}ethanediamide
    713 0M6
    ZINC000024805099    		 1 C17 H27 N3 O3 S InChI=1S/C17H27N3O3S/c1-1
    2(2)10-15(16(23)18-14(11-
    22)8-9-21)20-17(24)19-13-
    6-4-3-5-7-13/h3-7,12,14-1
    5,21-22H,8-11H2,1-2H3,(H,
    18,23)(H2,19,20,24)/t14-,
    15-/m0/s1;
    OXLJDYBAHYSQNA-GJZGRUSLSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](CCO)CO)NC(=S)N
    c1ccccc1; S=C(Nc1ccccc1)NC(C(=O)NC(CCO)C
    O)CC(C)C; CC(C)C[CH](NC(=S)Nc1ccccc1)C(=
    O)N[CH](CO)CCO; CC(C)C[C@H](NC(=S)Nc1ccc
    cc1)C(=O)N[C@H](CO)CCO; CC(C)CC(C(=O)NC(
    CCO)CO)NC(=S)Nc1ccccc1    		 N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide;
    SNJ-1715, bound form
    714 0M7
    CHEMBL409012
    ZINC000029061035    		 1 C7 H19 N O6 P2 InChI=1S/C7H19NO6P2/c1-2-
    3-4-5-8-6-7(15(9,10)11)16
    (12,13)14/h7-8H,2-6H2,1H3
    ,(H2,9,10,11)(H2,12,13,14
    );
    YDYMUJPNPOBLGS-UHFFFAOYSA-N    		 CCCCCNCC(P(=O)(O)O)P(=O)(O)O; O=P(O)(O)C
    (CNCCCCC)P(=O)(O)O; CCCCCNCC([P](O)(O)=O
    )[P](O)(O)=O    		 [2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)
    715 0M8
    CHEMBL261473
    ZINC000036176055    		 1 C9 H23 N O6 P2 InChI=1S/C9H23NO6P2/c1-2-
    3-4-5-6-7-10-8-9(17(11,12
    )13)18(14,15)16/h9-10H,2-
    8H2,1H3,(H2,11,12,13)(H2,
    14,15,16);
    WRMHTOUCTOHPIY-UHFFFAOYSA-N    		 CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O; CCCCCCCN
    CC([P](O)(O)=O)[P](O)(O)=O; O=P(O)(O)C(C
    NCCCCCCC)P(=O)(O)O    		 [2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
    716 0M9
    CHEMBL408745
    ZINC000029061589    		 3 C5 H15 N O6 P2 InChI=1S/C5H15NO6P2/c1-2-
    3-6-4-5(13(7,8)9)14(10,11
    )12/h5-6H,2-4H2,1H3,(H2,7
    ,8,9)(H2,10,11,12);
    YFFJUBPLIKXHAO-UHFFFAOYSA-N    		 O=P(O)(O)C(CNCCC)P(=O)(O)O; CCCNCC([P](O
    )(O)=O)[P](O)(O)=O; CCCNCC(P(=O)(O)O)P(=
    O)(O)O    		 [2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
    717 0MA
    ZINC000038965466    		 1 C30 H46 O4 InChI=1S/C30H46O4/c1-25(2
    )12-14-30(24(33)34)15-13-
    28(6)18(19(30)16-25)8-9-2
    2-27(5)17-20(31)23(32)26(
    3,4)21(27)10-11-29(22,28)
    7/h8,12,14,19-23,31-32H,9
    -11,13,15-17H2,1-7H3,(H,3
    3,34)/t19-,20+,21-,22+,23
    -,27-,28+,29+,30-/m0/s1;
    WZHVXLHLQLNEQU-LLICELPBSA-N    		 CC1(C[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]
    2(C=C1)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H](
    [C@@H](C5(C)C)O)O)C)C)C; CC1(C)C[CH]2C3=
    CC[CH]4[C]5(C)C[CH](O)[CH](O)C(C)(C)[CH]
    5CC[C]4(C)[C]3(C)CC[C]2(C=C1)C(O)=O; CC1
    (C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O
    )[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(
    C)CC[C@]2(C=C1)C(O)=O; O=C(O)C54C=CC(C)(
    C)CC5C3=CCC1C(CCC2C1(C)CC(O)C(O)C2(C)C)(
    C)C3(C)CC4; CC1(CC2C3=CCC4C(C3(CCC2(C=C1
    )C(=O)O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C    		 maslinic acid;
    (2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-dien-28-oic acid
    718 0MB
    ZINC000000066264    		 4 C13 H16 N4 S InChI=1S/C13H16N4S/c1-2-5
    -11(6-3-1)12-15-13(18-16-
    12)17-9-4-7-14-8-10-17/h1
    -3,5-6,14H,4,7-10H2;
    IENGAZSTLAONAR-UHFFFAOYSA-N    		 n1c(snc1c2ccccc2)N3CCCNCC3; c1ccc(cc1)c2
    nc(sn2)N3CCCNCC3; C1CNCCN(C1)c2snc(n2)c3
    ccccc3    		 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE
    719 0MC
    CHEMBL2059033
    ZINC000084688457    		 2 C35 H45 N O10 InChI=1S/C35H45NO10/c1-4-
    25-11-5-7-18-35(25,42)32(
    39)33(40)36-19-8-6-13-27(
    36)34(41)46-28(24-10-9-12
    -26(21-24)45-22-31(37)38)
    16-14-23-15-17-29(43-2)30
    (20-23)44-3/h9-10,12,15,1
    7,20-21,25,27-28,42H,4-8,
    11,13-14,16,18-19,22H2,1-
    3H3,(H,37,38)/t25-,27+,28
    -,35+/m1/s1;
    JLRDMSUQFUWACS-XACWCOMZSA-N    		 O=C(C(=O)C1(O)CCCCC1CC)N4C(C(=O)OC(c2ccc
    c(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4;
    CC[C@@H]1CCCC[C@]1(C(=O)C(=O)N2CCCC[C@H]
    2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c
    4)OCC(=O)O)O; CCC1CCCCC1(C(=O)C(=O)N2CCC
    CC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)
    OCC(=O)O)O; CC[C@@H]1CCCC[C@@]1(O)C(=O)C
    (=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(OC)c
    (OC)c3)c4cccc(OCC(O)=O)c4; CC[CH]1CCCC[C
    ]1(O)C(=O)C(=O)N2CCCC[CH]2C(=O)O[CH](CCc
    3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4    		 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
    720 0MD
    CHEMBL2059034
    ZINC000084672405    		 2 C35 H45 N O10 InChI=1S/C35H45NO10/c1-4-
    25-11-5-7-18-35(25,42)32(
    39)33(40)36-19-8-6-13-27(
    36)34(41)46-28(24-10-9-12
    -26(21-24)45-22-31(37)38)
    16-14-23-15-17-29(43-2)30
    (20-23)44-3/h9-10,12,15,1
    7,20-21,25,27-28,42H,4-8,
    11,13-14,16,18-19,22H2,1-
    3H3,(H,37,38)/t25-,27-,28
    +,35+/m0/s1;
    JLRDMSUQFUWACS-RORDBKJESA-N    		 O=C(C(=O)C1(O)CCCCC1CC)N4C(C(=O)OC(c2ccc
    c(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4;
    CC[C@H]1CCCC[C@@]1(C(=O)C(=O)N2CCCC[C@H]
    2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c
    4)OCC(=O)O)O; CCC1CCCCC1(C(=O)C(=O)N2CCC
    CC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)
    OCC(=O)O)O; CC[CH]1CCCC[C]1(O)C(=O)C(=O)
    N2CCCC[CH]2C(=O)O[CH](CCc3ccc(OC)c(OC)c3
    )c4cccc(OCC(O)=O)c4; CC[C@H]1CCCC[C@]1(O
    )C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3c
    cc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4    		 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
    721 0ME
    ZINC000095585598    		 2 C20 H22 N2 O2 InChI=1S/C20H22N2O2/c23-2
    0(14-6-5-11-21-12-14)22-1
    3-17-15-7-1-3-9-18(15)24-
    19-10-4-2-8-16(17)19/h1-4
    ,7-10,14,17,21H,5-6,11-13
    H2,(H,22,23)/t14-/m0/s1;
    WUFJDXQJUMCLAA-AWEZNQCLSA-N    		 c1ccc2c(c1)C(c3ccccc3O2)CNC(=O)[C@H]4CCC
    NC4; O=C(NCC1c2ccccc2Oc3ccccc13)[C@H]4CC
    CNC4; O=C(NCC1c2ccccc2Oc3ccccc13)[CH]4CC
    CNC4; c1ccc2c(c1)C(c3ccccc3O2)CNC(=O)C4C
    CCNC4; O=C(NCC2c3c(Oc1c2cccc1)cccc3)C4CC
    CNC4    		 (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
    722 0MF
    ZINC000098207831    		 4 C27 H24 Cl N5 O7 InChI=1S/C27H24ClN5O7/c1-
    16-24(25(30-40-16)17-6-3-
    4-7-22(17)38-2)27(35)32-1
    1-9-31(10-12-32)20-15-19(
    21(33(36)37)14-18(20)28)2
    9-26(34)23-8-5-13-39-23/h
    3-8,13-15H,9-12H2,1-2H3,(
    H,29,34);
    SFVFADOVSFCYBD-UHFFFAOYSA-N    		 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(
    NC(=O)c5occc5)c(cc4Cl)[N+]([O-])=O; Cc1c
    (c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(
    cc4Cl)[N+](=O)[O-])NC(=O)c5ccco5    		 N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide
    723 0MG 0 C7 H15 N4 O3 InChI=1S/C7H14N4O3/c8-4(5
    (12)6(13)14)2-1-3-11-7(9)
    10/h4H,1-3,8H2,(H,13,14)(
    H4,9,10,11)/p+1/t4-/m0/s1;
    AUQVKRMFIITHQU-BYPYZUCNSA-O    		 N[C@@H](CCCNC(N)=[NH2+])C(=O)C(O)=O; C(C
    [C@@H](C(=O)C(=O)O)N)CNC(=[NH2+])N; O=C(
    C(=O)O)C(N)CCCNC(=[NH2+])\N; N[CH](CCCNC
    (N)=[NH2+])C(=O)C(O)=O; C(CC(C(=O)C(=O)O
    )N)CNC(=[NH2+])N    		 amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium
    724 0MH
    ZINC000098207833    		 4 C27 H24 Cl N5 O6 S InChI=1S/C27H24ClN5O6S/c1
    -16-24(25(30-39-16)17-6-3
    -4-7-22(17)38-2)27(35)32-
    11-9-31(10-12-32)20-15-19
    (21(33(36)37)14-18(20)28)
    29-26(34)23-8-5-13-40-23/
    h3-8,13-15H,9-12H2,1-2H3,
    (H,29,34);
    HDEDVIXSWBFUIT-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4c
    c(c(cc4Cl)[N+](=O)[O-])NC(=O)c5cccs5; CO
    c1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC
    (=O)c5sccc5)c(cc4Cl)[N+]([O-])=O    		 N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide
    725 0MI 2 C10 H14 N5 O4 InChI=1S/C10H14N5O4/c1-5-
    4-15(10(18)13-9(5)17)8-2-
    6(16)7(19-8)3-12-14-11/h4
    ,6-8,11,16H,2-3H2,1H3,(H,
    13,17,18)/t6-,7+,8+/m0/s1;
    WPGIPVMLNBRRLK-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN=[N]=N)O;
    CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CN=[N]=N)O; CC1=CN([CH]2C[CH](O)[CH](CN
    =[N]=N)O2)C(=O)NC1=O; CC1=CN([C@H]2C[C@H
    ](O)[C@@H](CN=[N]=N)O2)C(=O)NC1=O    		 1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
    726 0MJ
    CHEMBL2322208
    ZINC000036520222    		 2 C27 H29 N3 O4 S InChI=1S/C27H29N3O4S/c1-1
    8-10-12-21(13-11-18)35(32
    ,33)30-20-14-19(15-28-16-
    20)27(31)29-17-24-22-6-2-
    4-8-25(22)34-26-9-5-3-7-2
    3(24)26/h2-13,19-20,24,28
    ,30H,14-17H2,1H3,(H,29,31
    )/t19-,20+/m0/s1;
    SOEKUZSTSXYGKH-VQTJNVASSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC[C@H](C2
    )C(=O)NC[C@H]3c4ccccc4Oc5ccccc35; O=S(=O
    )(c1ccc(cc1)C)NC5CC(C(=O)NCC3c4c(Oc2c3cc
    cc2)cccc4)CNC5; Cc1ccc(cc1)[S](=O)(=O)N[
    CH]2CNC[CH](C2)C(=O)NC[CH]3c4ccccc4Oc5cc
    ccc35; Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@
    H](CNC2)C(=O)NCC3c4ccccc4Oc5c3cccc5; Cc1
    ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC3c4c
    cccc4Oc5c3cccc5    		 (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
    727 0MK
    ZINC000004521829    		 18 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4-,5-/m0/s1;
    SRBFZHDQGSBBOR-FCAWWPLPSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@@H]([C@@H]([C
    @@H]([C@H](O1)O)O)O)O; O[CH]1CO[CH](O)[C
    H](O)[CH]1O; C1(O)C(O)C(O)C(CO1)O; O[C@H
    ]1CO[C@H](O)[C@@H](O)[C@H]1O    		 beta-L-ribopyranose;
    beta-L-ribose;
    L-ribose;
    ribose;
    L-ribopyranose
    728 0ML
    ZINC000098207834    		 0 C11 H15 I N2 O2 InChI=1S/C11H15IN2O2/c1-7
    (13)10(15)11(16)14-6-8-2-
    4-9(12)5-3-8/h2-5,7,10,15
    H,6,13H2,1H3,(H,14,16)/t7
    -,10-/m0/s1;
    RZRIEDDODBQONL-XVKPBYJWSA-N    		 C[CH](N)[CH](O)C(=O)NCc1ccc(I)cc1; C[C@H
    ](N)[C@H](O)C(=O)NCc1ccc(I)cc1; CC(C(C(=
    O)NCc1ccc(cc1)I)O)N; Ic1ccc(cc1)CNC(=O)C
    (O)C(N)C; C[C@@H]([C@@H](C(=O)NCc1ccc(cc
    1)I)O)N    		 (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide
    729 0MM
    ZINC000098207835    		 4 C20 H17 Cl2 N5 O4 InChI=1S/C20H17Cl2N5O4/c1
    -12-17(18(24-31-12)14-3-2
    -6-23-19(14)22)20(28)26-9
    -7-25(8-10-26)16-5-4-13(2
    7(29)30)11-15(16)21/h2-6,
    11H,7-10H2,1H3;
    OVZFTYKFOMVVNQ-UHFFFAOYSA-N    		 Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc
    (cc4Cl)[N+]([O-])=O; Cc1c(c(no1)c2cccnc2
    Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O
    -]; [O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O
    )c3c(onc3c2c(Cl)nccc2)C)CC4    		 [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
    730 0MN
    CHEMBL2164318    		 1 C22 H18 N2 O3 S InChI=1S/C22H18N2O3S/c1-2
    6-17-5-4-6-18(13-17)27-14
    -21(25)23-16-11-9-15(10-1
    2-16)22-24-19-7-2-3-8-20(
    19)28-22/h2-13H,14H2,1H3,
    (H,23,25);
    FYJKPCFYYJGKDO-UHFFFAOYSA-N    		 COc1cccc(c1)OCC(=O)Nc2ccc(cc2)c3nc4ccccc
    4s3; COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccc
    cc4n3)c1; O=C(Nc3ccc(c1nc2ccccc2s1)cc3)C
    Oc4cccc(OC)c4    		 N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide
    731 0MO
    CHEMBL1229585
    DB06842
    ZINC000002011308    		 3 C15 H22 N2 O3 InChI=1S/C15H22N2O3/c1-3-
    4-7-20-14-9-11(5-6-13(14)
    19-2)8-12-10-16-15(18)17-
    12/h5-6,9,12H,3-4,7-8,10H
    2,1-2H3,(H2,16,17,18)/t12
    -/m1/s1;
    PDMUULPVBYQBBK-GFCCVEGCSA-N    		 CCCCOc1cc(C[CH]2CNC(=O)N2)ccc1OC; CCCCOc
    1cc(C[C@@H]2CNC(=O)N2)ccc1OC; O=C1NCC(N1
    )Cc2cc(OCCCC)c(OC)cc2; CCCCOc1cc(ccc1OC)
    CC2CNC(=O)N2; CCCCOc1cc(ccc1OC)C[C@@H]2C
    NC(=O)N2    		 (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one;
    4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
    732 0MP
    CHEMBL2030997
    ZINC000084671119    		 1 C28 H38 F N3 O3 InChI=1S/C28H38FN3O3/c1-1
    8(33)32-23(13-19-6-8-21(2
    9)9-7-19)25(34)17-30-24-1
    5-28(10-5-11-28)35-26-22(
    24)12-20(16-31-26)14-27(2
    ,3)4/h6-9,12,16,23-25,30,
    34H,5,10-11,13-15,17H2,1-
    4H3,(H,32,33)/t23-,24-,25
    +/m0/s1;
    FBJQDUYQPYABBR-CCDWMCETSA-N    		 CC(=O)N[CH](Cc1ccc(F)cc1)[CH](O)CN[CH]2C
    C3(CCC3)Oc4ncc(CC(C)(C)C)cc24; CC(=O)NC(
    Cc1ccc(cc1)F)C(CNC2CC3(CCC3)Oc4c2cc(cn4)
    CC(C)(C)C)O; CC(=O)N[C@@H](Cc1ccc(cc1)F)
    [C@@H](CN[C@H]2CC3(CCC3)Oc4c2cc(cn4)CC(C
    )(C)C)O; CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H
    ](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc
    24    		 N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide
    733 0MQ
    CHEMBL261432
    ZINC000001535344    		 1 C8 H19 N O6 P2 InChI=1S/C8H19NO6P2/c10-1
    6(11,12)8(17(13,14)15)6-9
    -7-4-2-1-3-5-7/h7-9H,1-6H
    2,(H2,10,11,12)(H2,13,14,
    15);
    OAHUDYBQKIUBMC-UHFFFAOYSA-N    		 O[P](O)(=O)C(CNC1CCCCC1)[P](O)(O)=O; C1C
    CC(CC1)NCC(P(=O)(O)O)P(=O)(O)O    		 [2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid
    734 0MR
    ZINC000098207836    		 4 C28 H25 Cl N6 O6 InChI=1S/C28H25ClN6O6/c1-
    17-25(26(32-41-17)18-7-3-
    4-9-24(18)40-2)28(37)34-1
    3-11-33(12-14-34)22-16-21
    (23(35(38)39)15-19(22)29)
    31-27(36)20-8-5-6-10-30-2
    0/h3-10,15-16H,11-14H2,1-
    2H3,(H,31,36);
    QSXDDWUUADOGGK-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4c
    c(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccccn5; C
    Oc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(N
    C(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O    		 N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide
    735 0MS
    ZINC000095921086    		 4 C21 H20 Br Cl N4 O2 InChI=1S/C21H20BrClN4O2/c
    1-13-11-15(22)12-24-20(13
    )26-7-9-27(10-8-26)21(28)
    18-14(2)29-25-19(18)16-5-
    3-4-6-17(16)23/h3-6,11-12
    H,7-10H2,1-2H3;
    FJRSKYVUWHZUJT-UHFFFAOYSA-N    		 Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc
    4Cl)C)Br; Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN
    (CC3)c4ncc(Br)cc4C    		 [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
    736 0MT
    ZINC000002745892    		 1 C24 H16 N4 O5 InChI=1S/C24H16N4O5/c29-2
    3-21-19(20(25-26-21)14-4-
    2-1-3-5-14)22(15-6-12-18(
    13-7-15)28(32)33)27(23)17
    -10-8-16(9-11-17)24(30)31
    /h1-13,22H,(H,25,26)(H,30
    ,31)/t22-/m1/s1;
    FAPWESYGTXHTQV-JOCHJYFZSA-N    		 OC(=O)c1ccc(cc1)N2[CH](c3ccc(cc3)[N+]([O
    -])=O)c4c([nH]nc4c5ccccc5)C2=O; OC(=O)c1
    ccc(cc1)N2[C@H](c3ccc(cc3)[N+]([O-])=O)c
    4c([nH]nc4c5ccccc5)C2=O; c1ccc(cc1)c2c3c
    ([nH]n2)C(=O)N(C3c4ccc(cc4)[N+](=O)[O-])
    c5ccc(cc5)C(=O)O; c1ccc(cc1)c2c3c([nH]n2
    )C(=O)N([C@@H]3c4ccc(cc4)[N+](=O)[O-])c5
    ccc(cc5)C(=O)O    		 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
    737 0MU 1 C16 H23 N3 O8 S InChI=1S/C16H23N3O8S/c1-8
    (21)27-6-9-7-28-14(19-13(
    9)16(25)26)11(5-20)18-12(
    22)4-2-3-10(17)15(23)24/h
    5,9-11,14H,2-4,6-7,17H2,1
    H3,(H,18,22)(H,23,24)(H,2
    5,26)/t9-,10+,11+,14+/m0/
    s1;
    KPDUYBJZYVMEKK-ICUOPCATSA-N    		 CC(=O)OCC1CS[C@@H](N=C1C(=O)O)[C@@H](C=O
    )NC(=O)CCC[C@H](C(=O)O)N; CC(=O)OC[CH]1C
    S[CH](N=C1C(O)=O)[CH](NC(=O)CCC[CH](N)C(
    O)=O)C=O; CC(=O)OC[C@H]1CS[C@@H](N=C1C(O
    )=O)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C=O;
    CC(=O)OCC1CSC(N=C1C(=O)O)C(C=O)NC(=O)CCC
    C(C(=O)O)N    		 (2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    CEPHALOSPORIN C, bound form
    738 0MV
    CHEMBL479914
    ZINC000013462690    		 2 C18 H15 N3 O2 InChI=1S/C18H15N3O2/c22-1
    7-13-6-2-4-8-15(13)20-18(
    23)16(21-17)9-11-10-19-14
    -7-3-1-5-12(11)14/h1-8,10
    ,16,19H,9H2,(H,20,23)(H,2
    1,22)/t16-/m0/s1;
    AQDZAHJUWYRHGM-INIZCTEOSA-N    		 c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4ccccc4C(=
    O)N3; O=C1Nc2ccccc2C(=O)N[CH]1Cc3c[nH]c4
    ccccc34; O=C1Nc2ccccc2C(=O)N[C@H]1Cc3c[n
    H]c4ccccc34; O=C2c1c(cccc1)NC(=O)C(N2)Cc
    4c3ccccc3nc4; c1ccc2c(c1)c(c[nH]2)C[C@H]
    3C(=O)Nc4ccccc4C(=O)N3    		 (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
    739 0MW
    CHEMBL259192
    ZINC000029060918    		 1 C8 H21 N O6 P2 InChI=1S/C8H21NO6P2/c1-2-
    3-4-5-6-9-7-8(16(10,11)12
    )17(13,14)15/h8-9H,2-7H2,
    1H3,(H2,10,11,12)(H2,13,1
    4,15);
    QDLXIUDMSHZYCG-UHFFFAOYSA-N    		 CCCCCCNCC([P](O)(O)=O)[P](O)(O)=O; O=P(O
    )(O)C(CNCCCCCC)P(=O)(O)O; CCCCCCNCC(P(=O
    )(O)O)P(=O)(O)O    		 [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid)
    740 0MX
    ZINC000095920710    		 1 C24 H17 Cl N4 O4 S InChI=1S/C24H17ClN4O4S/c2
    5-17-3-1-4-19(14-17)34(31
    ,32)29-18-9-6-15(7-10-18)
    16-8-11-21-20(13-16)23(28
    -27-21)26-24(30)22-5-2-12
    -33-22/h1-14,29H,(H2,26,2
    7,28,30);
    LBIIPAPYSBCHHH-UHFFFAOYSA-N    		 Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4
    [nH]nc(NC(=O)c5occc5)c4c3; O=C(Nc3nnc4cc
    c(c2ccc(NS(=O)(=O)c1cccc(Cl)c1)cc2)cc34)
    c5occc5; c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(c
    c2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5    		 N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide
    741 0MY
    ZINC000095920709    		 1 C19 H15 Cl N4 O2 S InChI=1S/C19H15ClN4O2S/c2
    0-14-2-1-3-16(11-14)27(25
    ,26)24-15-7-4-12(5-8-15)1
    3-6-9-18-17(10-13)19(21)2
    3-22-18/h1-11,24H,(H3,21,
    22,23);
    AZLVHYHHBLHABI-UHFFFAOYSA-N    		 Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4c
    ccc(Cl)c4)cc3; Clc1cccc(c1)S(=O)(=O)Nc4c
    cc(c2cc3c(cc2)nnc3N)cc4; c1cc(cc(c1)Cl)S
    (=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N    		 N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide
    742 0MZ 1 C19 H15 F3 N4 O3 S InChI=1S/C19H15F3N4O3S/c2
    0-19(21,22)12-5-3-6-13(8-
    12)24-16(28)9-15-17(29)25
    -18(30-15)26-23-10-11-4-1
    -2-7-14(11)27/h1-8,10,15,
    27H,9H2,(H,24,28)(H,25,26
    ,29)/b23-10+/t15-/m0/s1;
    OBVIGUGYWMTZGZ-MQEPLNOPSA-N    		 OC1=NC(S[CH]1CC(=O)Nc2cccc(c2)C(F)(F)F)=
    NN=Cc3ccccc3O; O=C(Nc1cc(ccc1)C(F)(F)F)C
    C2SC(/N=C2O)=N\N=C\c3ccccc3O; c1ccc(c(c1
    )/C=N/N=C\2/N=C([C@@H](S2)CC(=O)Nc3cccc(
    c3)C(F)(F)F)O)O; c1ccc(c(c1)C=NN=C2N=C(C
    (S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O; OC1=N
    \C(S[C@H]1CC(=O)Nc2cccc(c2)C(F)(F)F)=N\N
    =C\c3ccccc3O    		 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
    743 0N0
    CHEMBL2322207
    ZINC000095584308    		 2 C32 H39 N3 O5 S InChI=1S/C32H39N3O5S/c1-2
    3-13-15-26(16-14-23)41(37
    ,38)35-25-19-24(20-33-21-
    25)31(36)34-22-32(17-7-8-
    18-39-2)27-9-3-5-11-29(27
    )40-30-12-6-4-10-28(30)32
    /h3-6,9-16,24-25,33,35H,7
    -8,17-22H2,1-2H3,(H,34,36
    )/t24-,25+/m0/s1;
    LBPUIWQYAGTBDC-LOSJGSFVSA-N    		 O=S(=O)(c1ccc(cc1)C)NC5CC(C(=O)NCC3(c4c(
    Oc2c3cccc2)cccc4)CCCCOC)CNC5; Cc1ccc(cc1
    )S(=O)(=O)NC2CC(CNC2)C(=O)NCC3(c4ccccc4O
    c5c3cccc5)CCCCOC; COCCCC[C@]1(CNC(=O)[C@
    @H]2CNC[C@@H](C2)N[S](=O)(=O)c3ccc(C)cc3
    )c4ccccc4Oc5ccccc15; Cc1ccc(cc1)S(=O)(=O
    )N[C@@H]2C[C@@H](CNC2)C(=O)NCC3(c4ccccc4
    Oc5c3cccc5)CCCCOC; COCCCC[C]1(CNC(=O)[CH
    ]2CNC[CH](C2)N[S](=O)(=O)c3ccc(C)cc3)c4c
    cccc4Oc5ccccc15    		 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
    744 0N1
    CHEMBL2047045
    ZINC000084653701    		 1 C34 H41 N3 O4 InChI=1S/C34H41N3O4/c1-23
    (2)27-13-9-10-25(18-27)20
    -35-21-32(38)31-22-41-15-
    8-7-14-30(26-11-5-4-6-12-
    26)36-33(39)28-16-24(3)17
    -29(19-28)34(40)37-31/h4-
    13,16-19,23,30-32,35,38H,
    14-15,20-22H2,1-3H3,(H,36
    ,39)(H,37,40)/b8-7+/t30-,
    31+,32-/m1/s1;
    BEGCWPHKTGGGNN-HOQOQLLYSA-N    		 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C
    [C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c4cccc
    c4)c1; O=C2c4cc(C(=O)NC(COCC=CCC(c1ccccc
    1)N2)C(O)CNCc3cccc(c3)C(C)C)cc(c4)C; Cc1
    cc2cc(c1)C(=O)NC(COCC=CCC(NC2=O)c3ccccc3
    )C(CNCc4cccc(c4)C(C)C)O; Cc1cc2cc(c1)C(=
    O)N[C@@H](COC/C=C/C[C@@H](NC2=O)c3ccccc3
    )[C@@H](CNCc4cccc(c4)C(C)C)O; CC(C)c1ccc
    c(CNC[CH](O)[CH]2COCC=CC[CH](NC(=O)c3cc(
    C)cc(c3)C(=O)N2)c4ccccc4)c1    		 (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
    745 0N2
    ZINC000098207837    		 1 C16 H27 N3 O13 P2 InChI=1S/C16H27N3O13P2/c1
    -7-5-19(16(23)18-15(7)22)
    12-4-10(20)11(30-12)6-28-
    33(24,25)32-34(26,27)31-1
    3-3-9(17)14(21)8(2)29-13/
    h5,8-14,20-21H,3-4,6,17H2
    ,1-2H3,(H,24,25)(H,26,27)
    (H,18,22,23)/t8-,9+,10+,1
    1-,12-,13-,14+/m1/s1;
    CEQVCLWWGAYCPR-RIBQXPMZSA-N    		 CC1C(C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(
    O2)N3C=C(C(=O)NC3=O)C)O)N)O; O=C1C(=CN(C
    (=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(
    C(O)C(N)C3)C)O)O)C; C[C@@H]1[C@@H]([C@H]
    (C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C
    @H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O;
    C[CH]1O[CH](C[CH](N)[CH]1O)O[P](O)(=O)O
    [P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C
    (=O)NC3=O; C[C@H]1O[C@@H](C[C@H](N)[C@H]
    1O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](
    C[C@@H]2O)N3C=C(C)C(=O)NC3=O    		 (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
    746 0N3
    ZINC000205324584    		 3 C9 H12 B N O6 S InChI=1S/C9H12BNO6S/c12-9
    (13)8-3-1-2-7(4-8)5-18(16
    ,17)11-6-10(14)15/h1-4,11
    ,14-15H,5-6H2,(H,12,13);
    AHCSCYIPIIBZTG-UHFFFAOYSA-N    		 O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O; B(CNS
    (=O)(=O)Cc1cccc(c1)C(=O)O)(O)O; OB(O)CN[
    S](=O)(=O)Cc1cccc(c1)C(O)=O    		 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
    747 0N4
    CHEMBL3613795
    ZINC000205326965    		 2 C8 H10 B N5 O4 S InChI=1S/C8H10BN5O4S/c15-
    9(16)5-10-19(17,18)7-3-1-
    6(2-4-7)8-11-13-14-12-8/h
    1-4,10,15-16H,5H2,(H,11,1
    2,13,14);
    SHNAIZGISNDQJQ-UHFFFAOYSA-N    		 B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)O;
    O=S(=O)(c2ccc(c1nnnn1)cc2)NCB(O)O; OB(O)
    CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2    		 [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
    748 0N5
    CHEMBL3343033
    ZINC000095921313    		 1 C22 H18 N4 O3 InChI=1S/C22H18N4O3/c1-29
    -20-11-17-18(12-19(20)27)
    23-13-24-21(17)25-15-7-9-
    16(10-8-15)26-22(28)14-5-
    3-2-4-6-14/h2-13,27H,1H3,
    (H,26,28)(H,23,24,25);
    FRAOYGZBTRQIIP-UHFFFAOYSA-N    		 COc1cc2c(cc1O)ncnc2Nc3ccc(cc3)NC(=O)c4cc
    ccc4; COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3
    )ncnc2cc1O; O=C(c1ccccc1)Nc2ccc(cc2)Nc4n
    cnc3c4cc(OC)c(O)c3    		 N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
    749 0N6
    ZINC000095920699    		 4 C23 H26 N4 O3 S InChI=1S/C23H26N4O3S/c24-
    15-18-5-3-4-17(12-18)13-2
    2(23(28)27-10-1-2-11-27)2
    6-31(29,30)21-7-6-20-16-2
    5-9-8-19(20)14-21/h3-7,12
    ,14,22,25-26H,1-2,8-11,13
    ,16H2/t22-/m1/s1;
    WWKTZMSNGFQJAG-JOCHJYFZSA-N    		 O=C([CH](Cc1cccc(c1)C#N)N[S](=O)(=O)c2cc
    c3CNCCc3c2)N4CCCC4; O=C(N1CCCC1)C(NS(=O)
    (=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4; O=C
    ([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc
    3CNCCc3c2)N4CCCC4; c1cc(cc(c1)C#N)C[C@H]
    (C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4
    ; c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(
    =O)c3ccc4c(c3)CCNC4    		 (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
    750 0N7
    CHEMBL16755
    ZINC000003626195    		 4 C9 H7 N O3 InChI=1S/C9H7NO3/c11-8-5-
    6-3-1-2-4-7(6)9(12)10(8)1
    3/h1-4,13H,5H2;
    ZXAICCBFIBBVAR-UHFFFAOYSA-N    		 c1ccc2c(c1)CC(=O)N(C2=O)O; ON1C(=O)Cc2cc
    ccc2C1=O; O=C2c1c(cccc1)CC(=O)N2O    		 2-hydroxyisoquinoline-1,3(2H,4H)-dione
    751 0N8
    CHEMBL463590
    ZINC000100970611    		 10 C23 H24 Cl N O4 InChI=1S/C23H24ClNO4/c24-
    19-8-6-17(7-9-19)15-23(21
    (27)14-20(26)22(28)29)10-
    12-25(13-11-23)16-18-4-2-
    1-3-5-18/h1-9,14,26H,10-1
    3,15-16H2,(H,28,29)/b20-1
    4-;
    DGJZJCIAWLMRBY-ZHZULCJRSA-N    		 c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O
    )C=C(C(=O)O)O; OC(=O)C(O)=CC(=O)C1(CCN(C
    C1)Cc2ccccc2)Cc3ccc(Cl)cc3; c1ccc(cc1)CN
    2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)
    O)\O; O=C(O)C(\O)=C\C(=O)C2(CCN(Cc1ccccc
    1)CC2)Cc3ccc(Cl)cc3; OC(=O)C(/O)=C/C(=O)
    C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3    		 (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
    752 0N9
    CHEMBL2040563
    ZINC000084704408    		 3 C9 H8 N4 O4 InChI=1S/C9H8N4O4/c1-13-2
    -4(10-3-13)7-11-5(9(16)17
    )6(14)8(15)12-7/h2-3,14H,
    1H3,(H,16,17)(H,11,12,15);
    OIINGOWTGWVZNY-UHFFFAOYSA-N    		 O=C(O)C=1N=C(NC(=O)C=1O)c2ncn(c2)C; Cn1c
    c(nc1)C2=NC(=C(C(=O)N2)O)C(=O)O; Cn1cnc(
    c1)C2=NC(=C(O)C(=O)N2)C(O)=O    		 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
    753 0NA
    CHEMBL4094945
    ZINC000207098207    		 2 C7 H9 B N6 O4 S InChI=1S/C7H9BN6O4S/c15-8
    (16)4-10-19(17,18)5-1-2-6
    (9-3-5)7-11-13-14-12-7/h1
    -3,10,15-16H,4H2,(H,11,12
    ,13,14);
    HHNYNQPNDNBATH-UHFFFAOYSA-N    		 OB(O)CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2;
    O=S(=O)(c2cnc(c1nnnn1)cc2)NCB(O)O; B(CNS
    (=O)(=O)c1ccc(nc1)c2[nH]nnn2)(O)O    		 [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
    754 0NB
    ZINC000201939061    		 4 C8 H9 B Cl N5 O4 S InChI=1S/C8H9BClN5O4S/c10
    -7-3-5(20(18,19)11-4-9(16
    )17)1-2-6(7)8-12-14-15-13
    -8/h1-3,11,16-17H,4H2,(H,
    12,13,14,15);
    PFJLILKXTJECEF-UHFFFAOYSA-N    		 O=S(=O)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O; B
    (CNS(=O)(=O)c1ccc(c(c1)Cl)c2[nH]nnn2)(O)
    O; OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH
    ]nnn2    		 [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
    755 0NC
    ZINC000002560941    		 0 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(5)
    4(7)6-2/h3H,5H2,1-2H3,(H,
    6,7)/t3-/m0/s1;
    CKQYFZPCICOPMQ-VKHMYHEASA-N    		 CC(C(=O)NC)N; C[C@@H](C(=O)NC)N; CNC(=O)
    [CH](C)N; CNC(=O)[C@H](C)N; O=C(NC)C(N)C    		 N-methyl-L-alaninamide
    756 0ND
    ZINC000201939142    		 4 C8 H9 B Cl N5 O4 S InChI=1S/C8H9BClN5O4S/c10
    -6-3-5(8-12-14-15-13-8)1-
    2-7(6)20(18,19)11-4-9(16)
    17/h1-3,11,16-17H,4H2,(H,
    12,13,14,15);
    NTFXGXIWMYOTKN-UHFFFAOYSA-N    		 B(CNS(=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2)(O)O
    ; O=S(=O)(c2c(Cl)cc(c1nnnn1)cc2)NCB(O)O;
    OB(O)CN[S](=O)(=O)c1ccc(cc1Cl)c2[nH]nnn
    2    		 [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
    757 0NE
    CHEMBL3613796
    ZINC000205326991    		 2 C9 H9 B F3 N5 O4 S InChI=1S/C9H9BF3N5O4S/c11
    -9(12,13)6-3-5(8-15-17-18
    -16-8)1-2-7(6)23(21,22)14
    -4-10(19)20/h1-3,14,19-20
    H,4H2,(H,15,16,17,18);
    KJEUORQIESDSSV-UHFFFAOYSA-N    		 O=S(=O)(c2c(cc(c1nnnn1)cc2)C(F)(F)F)NCB(
    O)O; OB(O)CN[S](=O)(=O)c1ccc(cc1C(F)(F)F
    )c2[nH]nnn2; B(CNS(=O)(=O)c1ccc(cc1C(F)(
    F)F)c2[nH]nnn2)(O)O    		 [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
    758 0NF
    CHEMBL1614728
    ZINC000064746492    		 2 C29 H29 F3 N4 O3 InChI=1S/C29H29F3N4O3/c1-
    28(2,33)19-13-20(29(30,31
    )32)15-21(14-19)35-27(38)
    17-4-3-16-5-6-22(12-18(16
    )11-17)39-24-9-10-34-26-2
    3(24)7-8-25(37)36-26/h5-6
    ,9-10,12-15,17H,3-4,7-8,1
    1,33H2,1-2H3,(H,35,38)(H,
    34,36,37)/t17-/m0/s1;
    NHVJQLRLGGPUJY-KRWDZBQOSA-N    		 CC(C)(c1cc(cc(c1)NC(=O)C2CCc3ccc(cc3C2)O
    c4ccnc5c4CCC(=O)N5)C(F)(F)F)N; CC(C)(c1c
    c(cc(c1)NC(=O)[C@H]2CCc3ccc(cc3C2)Oc4ccn
    c5c4CCC(=O)N5)C(F)(F)F)N; CC(C)(N)c1cc(N
    C(=O)[C@H]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)c
    c3C2)cc(c1)C(F)(F)F; FC(F)(F)c1cc(cc(c1)
    NC(=O)C5Cc4cc(Oc2ccnc3c2CCC(=O)N3)ccc4CC
    5)C(N)(C)C; CC(C)(N)c1cc(NC(=O)[CH]2CCc3
    ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)
    (F)F    		 (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
    759 0NG 4 C2 H7 B Cl N O4 S InChI=1S/C2H7BClNO4S/c4-2
    -10(8,9)5-1-3(6)7/h5-7H,1
    -2H2;
    DYDOICABPAYWAK-UHFFFAOYSA-N    		 B(CNS(=O)(=O)CCl)(O)O; ClCS(=O)(=O)NCB(O
    )O; OB(O)CN[S](=O)(=O)CCl    		 ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
    760 0NH
    CHEMBL2152409
    ZINC000095575400    		 8 C15 H19 N5 O2 S InChI=1S/C15H19N5O2S/c1-1
    5(4-7-19(8-5-15)23(2,21)2
    2)20-10-18-12-9-17-14-11(
    13(12)20)3-6-16-14/h3,6,9
    -10H,4-5,7-8H2,1-2H3,(H,1
    6,17);
    NWNODCMQDYQNDW-UHFFFAOYSA-N    		 O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)
    C; CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[n
    H]ccc4c23; CC1(CCN(CC1)S(=O)(=O)C)n2cnc3
    c2c4cc[nH]c4nc3    		 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
    761 0NI 3 C25 H33 N O InChI=1S/C25H33NO/c1-18(2
    )10-8-11-19(3)12-9-13-20(
    4)16-17-22-21(5)26-24-15-
    7-6-14-23(24)25(22)27/h6-
    7,10,12,14-16H,8-9,11,13,
    17H2,1-5H3,(H,26,27)/b19-
    12+,20-16-;
    JHMLNOXMSHURLQ-LULTWYLNSA-N    		 CC1=C(C(=O)c2ccccc2N1)CC=C(C)CC/C=C(\C)/
    CCC=C(C)C; CC(C)=CCCC(/C)=C/CCC(/C)=C\CC
    1=C(C)Nc2ccccc2C1=O; CC1=C(C(=O)c2ccccc2
    N1)CC=C(C)CCC=C(C)CCC=C(C)C; CC(C)=CCCC(
    C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O    		 Aurachin D;
    2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-quinolin-4-one
    762 0NJ
    CHEMBL508666
    ZINC000013831164    		 1 C14 H10 F N O S InChI=1S/C14H10FNOS/c1-17
    -9-6-7-12-13(8-9)18-14(16
    -12)10-4-2-3-5-11(10)15/h
    2-8H,1H3;
    PPGLEUILAOUYQO-UHFFFAOYSA-N    		 Fc3ccccc3c1nc2ccc(OC)cc2s1; COc1ccc2c(c1
    )sc(n2)c3ccccc3F; COc1ccc2nc(sc2c1)c3ccc
    cc3F    		 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
    763 0NK
    CHEMBL3601554
    ZINC000098207838    		 1 C16 H23 N3 O3 InChI=1S/C16H23N3O3/c1-6-
    10(7-2)19-16-11-8-12(20-3
    )14(21-4)15(22-5)13(11)17
    -9-18-16/h8-10H,6-7H2,1-5
    H3,(H,17,18,19);
    TVJPHOZGPOLRKC-UHFFFAOYSA-N    		 n2c1c(cc(OC)c(OC)c1OC)c(nc2)NC(CC)CC; CC
    C(CC)Nc1c2cc(c(c(c2ncn1)OC)OC)OC; CCC(CC
    )Nc1ncnc2c(OC)c(OC)c(OC)cc12    		 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
    764 0NL
    CHEMBL2152296
    ZINC000095579955    		 2 C18 H23 N5 O2 InChI=1S/C18H23N5O2/c1-18
    (2,3)25-17(24)22-11-4-5-1
    2(8-11)23-10-21-14-9-20-1
    6-13(15(14)23)6-7-19-16/h
    6-7,9-12H,4-5,8H2,1-3H3,(
    H,19,20)(H,22,24)/t11-,12
    -/m1/s1;
    GAVWHEZXKOVIQY-VXGBXAGGSA-N    		 O=C(OC(C)(C)C)NC4CCC(n3cnc2cnc1nccc1c23)
    C4; CC(C)(C)OC(=O)NC1CCC(C1)n2cnc3c2c4cc
    [nH]c4nc3; CC(C)(C)OC(=O)N[CH]1CC[CH](C1
    )n2cnc3cnc4[nH]ccc4c23; CC(C)(C)OC(=O)N[
    C@@H]1CC[C@H](C1)n2cnc3c2c4cc[nH]c4nc3;
    CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3c
    nc4[nH]ccc4c23    		 tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate
    765 0NM
    CHEMBL1161700    		 13 C H N O InChI=1S/CHNO/c2-1-3/h3H;
    XLJMAIOERFSOGZ-UHFFFAOYSA-N    		 OC#N; C(#N)O; N#CO cyanic acid
    766 0NN
    CHEMBL201945
    ZINC000013679981    		 2 C27 H35 N3 O2 InChI=1S/C27H35N3O2/c31-2
    6(25-12-6-17-30(25)20-22-
    8-2-1-3-9-22)28-15-7-16-2
    9-18-13-27(14-19-29)24-11
    -5-4-10-23(24)21-32-27/h1
    -5,8-11,25H,6-7,12-21H2,(
    H,28,31)/t25-/m1/s1;
    MAKMQGKJURAJEN-RUZDIDTESA-N    		 c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC4(C
    C3)c5ccccc5CO4; O=C(NCCCN1CCC2(CC1)OCc3c
    cccc23)[CH]4CCCN4Cc5ccccc5; O=C(NCCCN1CC
    C2(CC1)OCc3ccccc23)[C@H]4CCCN4Cc5ccccc5;
    O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4c
    cccc4)CCC5; c1ccc(cc1)CN2CCCC2C(=O)NCCCN
    3CCC4(CC3)c5ccccc5CO4    		 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
    767 0NP
    ZINC000098207839    		 1 C9 H11 F N5 O4 InChI=1S/C9H10FN5O4/c10-6
    -7(13-14-11)4(3-16)19-8(6
    )15-2-1-5(17)12-9(15)18/h
    1-2,4,6-8,11,16H,3H2/p+1/
    t4-,6-,7-,8-/m1/s1;
    YRIDFNZYEULFDH-XVFCMESISA-O    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)N=[N+]=N)
    F; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)CO)N=[N+]=N)F; OC[CH]1O[CH]([CH
    ](F)[CH]1N=[N+]=N)N2C=CC(=O)NC2=O; O=C1N
    C(=O)N(C=C1)C2OC(C(\N=[N+]=[N@H])C2F)CO;
    OC[C@H]1O[C@H]([C@H](F)[C@@H]1N=[N+]=N)
    N2C=CC(=O)NC2=O    		 2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-yluridine
    768 0NQ
    CHEMBL4065034
    ZINC000103520589    		 2 C24 H37 N4 O6 P S InChI=1S/C24H37N4O6PS/c1-
    9-34-35(31)17-14-15(27-36
    (8,32)33)10-11-16(17)25-2
    1(26-35)18-19(29)20(24(5,
    6)7)28(22(18)30)13-12-23(
    2,3)4/h10-11,14,20,27,29H
    ,9,12-13H2,1-8H3,(H,25,26
    ,31)/t20-,35+/m1/s1;
    FKLYVKZFUGOUQH-GOKJBEJGSA-N    		 CCOP1(=O)c2cc(ccc2NC(=N1)C3=C(C(N(C3=O)C
    CC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C; O=S(=O
    )(Nc1ccc2c(c1)P(=O)(N=C(N2)C3=C(O)C(N(C3
    =O)CCC(C)(C)C)C(C)(C)C)OCC)C; CCO[P]1(=O
    )N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C(O)[C
    H](N(CCC(C)(C)C)C3=O)C(C)(C)C; CCO[P@@]1
    (=O)c2cc(ccc2NC(=N1)C3=C([C@@H](N(C3=O)C
    CC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C; CCO[P@
    ]1(=O)N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C
    (O)[C@@H](N(CCC(C)(C)C)C3=O)C(C)(C)C    		 N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide;
    IDX375
    769 0NR
    CHEMBL2152392
    ZINC000101544199    		 1 C34 H34 N4 O4 InChI=1S/C34H34N4O4/c1-42
    -33(41)29-27(30(39)26-8-5
    -13-36-31(26)38(29)25-6-3
    -2-4-7-25)16-20-9-11-22(1
    2-10-20)32(40)37-28-23-14
    -21-15-24(28)19-34(35,17-
    21)18-23/h2-13,21,23-24,2
    8H,14-19,35H2,1H3,(H,37,4
    0)/t21-,23-,24+,28-,34-;
    OVPCOPWFTZDTCI-CJYKQNLHSA-N    		 O=C(NC3C2CC1CC3CC(N)(C1)C2)c4ccc(cc4)CC=
    6C(=O)c5c(nccc5)N(C=6C(=O)OC)c7ccccc7; C
    OC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4cc
    c(cc4)C(=O)NC5C6CC7CC5CC(C7)(C6)N; COC(=
    O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc
    4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)N;
    COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[C@@H]4CC
    5C[C@H]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccc
    cc7; COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[CH]
    4CC5C[CH]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7c
    cccc7    		 methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate
    770 0NS
    CHEMBL2179387
    ZINC000086003193    		 1 C16 H17 N3 O4 S InChI=1S/C16H17N3O4S/c1-1
    9-10-11-9-12(7-8-13(11)17
    -16(19)20)18-24(21,22)15-
    6-4-3-5-14(15)23-2/h3-9,1
    8H,10H2,1-2H3,(H,17,20);
    TXZPMHLMPKIUGK-UHFFFAOYSA-N    		 CN1Cc2cc(ccc2NC1=O)NS(=O)(=O)c3ccccc3OC;
    O=S(=O)(c1ccccc1OC)Nc2ccc3NC(=O)N(Cc3c2
    )C; COc1ccccc1[S](=O)(=O)Nc2ccc3NC(=O)N(
    C)Cc3c2    		 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
    771 0NT
    CHEMBL2152405
    ZINC000095576585    		 2 C21 H28 N6 O InChI=1S/C21H28N6O/c1-14(
    2)26-9-3-4-18(26)21(28)25
    -10-6-15(7-11-25)27-13-24
    -17-12-23-20-16(19(17)27)
    5-8-22-20/h5,8,12-15,18H,
    3-4,6-7,9-11H2,1-2H3,(H,2
    2,23)/t18-/m0/s1;
    XDHQVHVOFHWRNB-SFHVURJKSA-N    		 CC(C)N1CCC[C@H]1C(=O)N2CCC(CC2)n3cnc4c3c
    5cc[nH]c5nc4; O=C(N4CCC(n1c2c3ccnc3ncc2n
    c1)CC4)C5N(C(C)C)CCC5; CC(C)N1CCC[CH]1C(
    =O)N2CC[CH](CC2)n3cnc4cnc5[nH]ccc5c34; C
    C(C)N1CCC[C@H]1C(=O)N2CC[C@@H](CC2)n3cnc
    4cnc5[nH]ccc5c34; CC(C)N1CCCC1C(=O)N2CCC
    (CC2)n3cnc4c3c5cc[nH]c5nc4    		 [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
    772 0NU
    CHEMBL2152300
    ZINC000072315838    		 2 C16 H16 N6 O InChI=1S/C16H16N6O/c17-5-
    3-14(23)21-7-1-2-11(9-21)
    22-10-20-13-8-19-16-12(15
    (13)22)4-6-18-16/h4,6,8,1
    0-11H,1-3,7,9H2,(H,18,19)
    /t11-/m1/s1;
    XTKGOBBIBUQFHY-LLVKDONJSA-N    		 O=C(CC#N)N1CCC[CH](C1)n2cnc3cnc4[nH]ccc4
    c23; O=C(CC#N)N1CCC[C@H](C1)n2cnc3cnc4[n
    H]ccc4c23; c1c[nH]c2c1c3c(cn2)ncn3[C@@H]
    4CCCN(C4)C(=O)CC#N; c1c[nH]c2c1c3c(cn2)n
    cn3C4CCCN(C4)C(=O)CC#N; O=C(N4CCCC(n1c2c
    3ccnc3ncc2nc1)C4)CC#N    		 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile
    773 0NV
    CHEMBL2152305
    ZINC000095574162    		 2 C20 H21 N5 InChI=1S/C20H21N5/c1-2-4-
    15(5-3-1)13-24-10-7-16(8-
    11-24)25-14-23-18-12-22-2
    0-17(19(18)25)6-9-21-20/h
    1-6,9,12,14,16H,7-8,10-11
    ,13H2,(H,21,22);
    WKWXJWGOAKGEEM-UHFFFAOYSA-N    		 C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5
    ; c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c
    5nc4; n4c5c(c1c(ncn1C3CCN(Cc2ccccc2)CC3)
    c4)ccn5    		 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
    774 0NW
    CHEMBL3219079
    ZINC000098207840    		 2 C29 H33 Cl2 N5 O3 S InChI=1S/C29H33Cl2N5O3S/c
    30-23-7-8-25(26(31)18-23)
    21-4-2-6-24(17-21)40(38,3
    9)35-27(16-20-3-1-5-22(15
    -20)28(33)34)29(37)36-13-
    10-19(9-12-32)11-14-36/h1
    -8,15,17-19,27,35H,9-14,1
    6,32H2,(H3,33,34)/t27-/m0
    /s1;
    ZLCINVZAICQINL-MHZLTWQESA-N    		 c1cc(cc(c1)C(=N)N)CC(C(=O)N2CCC(CC2)CCN)
    NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl; NCC[
    CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)
    N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl; [H
    ]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)
    CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl)/
    N; NCC[C@@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(
    c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl
    )cc4Cl; O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3
    cc(c2ccc(Cl)cc2Cl)ccc3)Cc4cccc(C(=[N@H])
    N)c4    		 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide
    775 0NX
    CHEMBL4741008
    ZINC000001394131    		 5 C10 H9 N O2 InChI=1S/C10H9NO2/c12-7-9
    -6-10(13-11-9)8-4-2-1-3-5
    -8/h1-6,12H,7H2;
    BPAFLGGUEBMWRN-UHFFFAOYSA-N    		 OCc2noc(c1ccccc1)c2; c1ccc(cc1)c2cc(no2)
    CO; OCc1cc(on1)c2ccccc2    		 (5-phenyl-1,2-oxazol-3-yl)methanol
    776 0NY
    CHEMBL4128481
    ZINC000098207841    		 2 C17 H21 N5 O2 InChI=1S/C17H21N5O2/c1-10
    (7-12-8-11(2)21-22-12)20-
    17-13-5-6-14(23-3)16(24-4
    )15(13)18-9-19-17/h5-6,8-
    10H,7H2,1-4H3,(H,21,22)(H
    ,18,19,20)/t10-/m0/s1;
    JTROLECZHRVLFM-JTQLQIEISA-N    		 COc1ccc2c(N[C@@H](C)Cc3[nH]nc(C)c3)ncnc2
    c1OC; O(c3ccc2c(ncnc2NC(Cc1cc(nn1)C)C)c3
    OC)C; Cc1cc([nH]n1)C[C@H](C)Nc2c3ccc(c(c
    3ncn2)OC)OC; COc1ccc2c(N[CH](C)Cc3[nH]nc
    (C)c3)ncnc2c1OC; Cc1cc([nH]n1)CC(C)Nc2c3
    ccc(c(c3ncn2)OC)OC    		 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
    777 0NZ
    DB02604
    ZINC000004097096    		 4 C6 H13 O8 P InChI=1S/C6H13O8P/c7-3-1-
    5(8)14-4(6(3)9)2-13-15(10
    ,11)12/h3-9H,1-2H2,(H2,10
    ,11,12)/t3-,4-,5-,6+/m1/s
    1;
    UQJFZAAGZAYVKZ-KAZBKCHUSA-N    		 O[CH]1C[CH](O)[CH](O)[CH](CO[P](O)(O)=O)
    O1; O[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P
    ](O)(O)=O)O1; O=P(O)(O)OCC1OC(O)CC(O)C1O
    ; C1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(
    O)O)O)O; C1C(C(C(OC1O)COP(=O)(O)O)O)O    		 2-deoxy-6-O-phosphono-beta-D-glucopyranose;
    2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose;
    2-deoxy-beta-D-glucopyranose 6-phosphate;
    2-deoxy-6-O-phosphono-beta-D-glucose;
    2-deoxy-6-O-phosphono-D-glucose;
    2-deoxy-6-O-phosphono-glucose
    778 0O0 1 C23 H22 N4 O4 InChI=1S/C23H22N4O4/c1-12
    -8-6-7-9-16(12)27-22(30)1
    8-13(2)15(10-11-17(18)25(
    4)23(27)31)20(28)19-14(3)
    24-26(5)21(19)29/h6-11,29
    H,1-5H3;
    YKHYFGVAUPZAFT-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=O)c3c(c(ccc3N(C2=O)C)C(=O)
    c4c(nn(c4O)C)C)C; Cn1nc(C)c(c1O)C(=O)c2c
    cc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C    		 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione
    779 0O1
    ZINC000095920854    		 1 C25 H31 N7 O InChI=1S/C25H31N7O/c26-24
    -30-21-18(11-12-27-15-17-
    8-4-5-9-17)22-20(14-19(21
    )23(33)32-24)29-25(31-22)
    28-13-10-16-6-2-1-3-7-16/
    h1-3,6-7,14,17,27H,4-5,8-
    13,15H2,(H2,28,29,31)(H3,
    26,30,32,33);
    RDFXKIVPJRMHKW-UHFFFAOYSA-N    		 O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)
    CCNCC5CCCC5; c1ccc(cc1)CCNc2[nH]c3c(n2)c
    c4c(c3CCNCC5CCCC5)N=C(NC4=O)N; NC1=Nc2c(
    CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(
    =O)N1    		 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    780 0O2
    ZINC000083923877    		 42 C10 H18 N5 O20 P5 InChI=1S/C10H18N5O20P5/c1
    1-10-13-7-4(8(17)14-10)12
    -2-15(7)9-5(16)6(32-39(26
    ,27)33-36(18,19)20)3(31-9
    )1-30-38(24,25)35-40(28,2
    9)34-37(21,22)23/h2-3,5-6
    ,9,16H,1H2,(H,24,25)(H,26
    ,27)(H,28,29)(H2,18,19,20
    )(H2,21,22,23)(H3,11,13,1
    4,17)/t3-,5-,6-,9-/m1/s1;
    KCPMACXZAITQAX-UUOKFMHZSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1
    c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O;
    c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H]
    (CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@
    @H](O[P](O)(=O)O[P](O)(O)=O)[C@H]3O; NC1
    =Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O
    )O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O
    )O[P](O)(O)=O)[CH]3O; c1nc2c(n1[C@H]3[C@
    @H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=
    O)N    		 guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)
    781 0O3
    ZINC000033993538    		 2 C5 H12 O8 P2 InChI=1S/C5H12O8P2/c1-5(4
    -6)2-3-12-15(10,11)13-14(
    7,8)9/h6H,1-4H2,(H,10,11)
    (H2,7,8,9);
    DFMXRQRICFHJAS-UHFFFAOYSA-N    		 O=P(O)(O)OP(=O)(OCCC(=C)\CO)O; OCC(=C)CC
    O[P](O)(=O)O[P](O)(O)=O; C=C(CCOP(=O)(O)
    OP(=O)(O)O)CO    		 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
    782 0O4
    CHEMBL2035651
    ZINC000084724774    		 2 C22 H23 N3 O2 InChI=1S/C22H23N3O2/c26-2
    2(24-11-12-25-13-15-27-16
    -14-25)19-7-5-18(6-8-19)2
    1-20-4-2-1-3-17(20)9-10-2
    3-21/h1-10H,11-16H2,(H,24
    ,26);
    JZHDIGBWZULPFR-UHFFFAOYSA-N    		 c1ccc2c(c1)ccnc2c3ccc(cc3)C(=O)NCCN4CCOC
    C4; O=C(NCCN1CCOCC1)c4ccc(c3nccc2c3cccc2
    )cc4; O=C(NCCN1CCOCC1)c2ccc(cc2)c3nccc4c
    cccc34    		 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
    783 0O5
    CHEMBL2035653
    ZINC000084724781    		 4 C23 H25 N3 O2 InChI=1S/C23H25N3O2/c1-17
    -16-20-4-2-3-5-21(20)22(2
    5-17)18-6-8-19(9-7-18)23(
    27)24-10-11-26-12-14-28-1
    5-13-26/h2-9,16H,10-15H2,
    1H3,(H,24,27);
    TUUADNJAZQZKLA-UHFFFAOYSA-N    		 O=C(NCCN1CCOCC1)c4ccc(c3nc(cc2c3cccc2)C)
    cc4; Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCC
    N4CCOCC4    		 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
    784 0O6
    CHEMBL2220359    		 14 C64 H88 N14 O8 InChI=1S/C64H88N14O8/c1-5
    -49(65-3)59(81)69-57-45(3
    9-79)27-29-47-31-33-53(77
    (47)63(57)85)61(83)67-55(
    43-19-9-7-10-20-43)51-37-
    75(73-71-51)35-15-13-17-4
    1-23-25-42(26-24-41)18-14
    -16-36-76-38-52(72-74-76)
    56(44-21-11-8-12-22-44)68
    -62(84)54-34-32-48-30-28-
    46(40-80)58(64(86)78(48)5
    4)70-60(82)50(6-2)66-4/h7
    -12,19-26,37-38,45-50,53-
    58,65-66,79-80H,5-6,13-18
    ,27-36,39-40H2,1-4H3,(H,6
    7,83)(H,68,84)(H,69,81)(H
    ,70,82)/t45-,46-,47+,48+,
    49+,50+,53+,54+,55+,56+,5
    7+,58+/m1/s1;
    XKEIDWZKJDOBEL-OKDMWEIPSA-N    		 CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[C
    H](N2C1=O)C(=O)N[CH](c3ccccc3)c4cn(CCCCc
    5ccc(CCCCn6cc(nn6)[CH](NC(=O)[CH]7CC[CH]
    8CC[CH](CO)[CH](NC(=O)[CH](CC)NC)C(=O)N7
    8)c9ccccc9)cc5)nn4; CCC(C(=O)NC1C(CCC2CC
    C(N2C1=O)C(=O)NC(c3ccccc3)c4cn(nn4)CCCCc
    5ccc(cc5)CCCCn6cc(nn6)C(c7ccccc7)NC(=O)C
    8CCC9N8C(=O)C(C(CC9)CO)NC(=O)C(CC)NC)CO)
    NC; CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2C
    C[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn
    (nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)[C@H](c7
    ccccc7)NC(=O)[C@@H]8CC[C@H]9N8C(=O)[C@H]
    ([C@H](CC9)CO)NC(=O)[C@H](CC)NC)CO)NC; C
    C[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2
    CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4c
    n(CCCCc5ccc(CCCCn6cc(nn6)[C@@H](NC(=O)[C
    @@H]7CC[C@@H]8CC[C@H](CO)[C@H](NC(=O)[C@
    H](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4; O=C9
    N1C(CCC1C(=O)NC(c2ccccc2)c3nnn(c3)CCCCc4
    ccc(cc4)CCCCn5nnc(c5)C(c6ccccc6)NC(=O)C8
    N7C(=O)C(NC(=O)C(NC)CC)C(CO)CCC7CC8)CCC(
    CO)C9NC(=O)C(NC)CC
    785 0O7
    CHEMBL2333445
    ZINC000095591813    		 1 C18 H17 N3 O2 S InChI=1S/C18H17N3O2S/c1-3
    -12-4-6-13(7-5-12)14-8-9-
    16-15(10-14)18-17(11-19-2
    0-18)24(22,23)21(16)2/h4-
    11H,3H2,1-2H3,(H,19,20);
    ISXAVIPPPMJTPN-UHFFFAOYSA-N    		 O=S2(=O)c1cnnc1c4c(N2C)ccc(c3ccc(cc3)CC)
    c4; CCc1ccc(cc1)c2ccc3N(C)[S](=O)(=O)c4c
    [nH]nc4c3c2; CCc1ccc(cc1)c2ccc3c(c2)-c4c
    (c[nH]n4)S(=O)(=O)N3C    		 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
    786 0O8
    ZINC000008214653    		 1 C25 H53 N O4 P InChI=1S/C25H52NO4P/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-19-24-29-31(2
    7,28)30-25-20-22-26(2,3)2
    3-21-25/h25H,4-24H2,1-3H3
    /p+1;
    SZFPYBIJACMNJV-UHFFFAOYSA-O    		 O=P(O)(OC1CC[N+](C)(C)CC1)OCCCCCCCCCCCCC
    CCCCC; CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[
    N+](CC1)(C)C; CCCCCCCCCCCCCCCCCCO[P@@](=
    O)(O)OC1CC[N+](CC1)(C)C; CCCCCCCCCCCCCCC
    CCCO[P](O)(=O)OC1CC[N+](C)(C)CC1    		 (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate;
    PERIFOSINE
    787 0O9
    ZINC000098207842    		 1 C32 H65 O10 P InChI=1S/C32H65O10P/c1-5-
    6-7-8-9-10-11-12-13-14-15
    -16-17-18-19-20-21-39-24-
    27(38-4)25-41-43(36,37)42
    -32-29(40-23-26(2)3)22-28
    (33)30(34)31(32)35/h26-35
    H,5-25H2,1-4H3,(H,36,37)/
    t27-,28-,29-,30+,31+,32-/
    m0/s1;
    QABIGYPSJDBBMK-IRTCKRRLSA-N    		 CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C
    @H]1[C@H](C[C@@H]([C@H]([C@H]1O)O)O)OCC(
    C)C)OC; O=P(O)(OC1C(OCC(C)C)CC(O)C(O)C1O
    )OCC(OC)COCCCCCCCCCCCCCCCCCC; CCCCCCCCCC
    CCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)
    OCC(C)C)OC; CCCCCCCCCCCCCCCCCCOC[C@@H](C
    O[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H
    ](O)C[C@@H]1OCC(C)C)OC; CCCCCCCCCCCCCCCC
    CCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O
    )[CH](O)C[CH]1OCC(C)C)OC    		 (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate
    788 0OA 1 C35 H69 O10 P InChI=1S/C35H69O10P/c1-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21-24-42-27-30
    (41-2)28-44-46(39,40)45-3
    5-32(25-31(36)33(37)34(35
    )38)43-26-29-22-19-18-20-
    23-29/h29-38H,3-28H2,1-2H
    3,(H,39,40)/t30-,31+,32+,
    33-,34+,35+/m1/s1;
    WBYCFPKMFURULR-VYXDPQKESA-N    		 CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[C
    H]1[CH](O)[CH](O)[CH](O)C[CH]1OCC2CCCCC2
    )OC; O=P(O)(OC2C(OCC1CCCCC1)CC(O)C(O)C2O
    )OCC(OC)COCCCCCCCCCCCCCCCCCC; CCCCCCCCCC
    CCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)
    OCC2CCCCC2)OC; CCCCCCCCCCCCCCCCCCOC[C@H]
    (CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C
    @@H](O)C[C@@H]1OCC2CCCCC2)OC    		 (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate;
    phosphatidylinositol ether lipid analogue 24 (PIA24)
    789 0OB
    ZINC000039271437    		 0 C11 H10 O2 S InChI=1S/C11H10O2S/c12-11
    (13)6-5-9-7-8-3-1-2-4-10(
    8)14-9/h1-4,7H,5-6H2,(H,1
    2,13);
    KWKJBEPHOXIJJN-UHFFFAOYSA-N    		 O=C(O)CCc2sc1ccccc1c2; c1ccc2c(c1)cc(s2)
    CCC(=O)O; OC(=O)CCc1sc2ccccc2c1    		 3-(1-benzothiophen-2-yl)propanoic acid
    790 0OC
    ZINC000013466587    		 5 C6 H9 N O2 S2 InChI=1S/C6H9NO2S2/c1-7(2
    )11(8,9)6-3-4-10-5-6/h3-5
    H,1-2H3;
    ULWLGURUKSRLMX-UHFFFAOYSA-N    		 CN(C)S(=O)(=O)c1ccsc1; CN(C)[S](=O)(=O)c
    1cscc1; O=S(=O)(N(C)C)c1ccsc1    		 N,N-dimethylthiophene-3-sulfonamide
    791 0OD 5 C21 H32 Cl3 N3 O2 Rh S InChI=1S/C21H32N3O2S.3ClH
    .Rh/c1-12-13(2)15(4)16(14
    (12)3)9-10-22-19(25)8-6-5
    -7-18-20-17(11-27-18)23-2
    1(26)24-20;;;;/h17-18,20H
    ,5-11H2,1-4H3,(H,22,25)(H
    2,23,24,26);3*1H;/q;;;;+4
    /p-3/t17-,18-,20-;;;;/m0.
    .../s1;
    ZUVIAMPSTWXRBZ-PCIMLXTCSA-K    		 CC1|2=C|3(C)[C]4(C)C|5(=C1(C)|[Rh+]|2|34
    |5(Cl)(Cl)Cl)CCNC(=O)CCCC[CH]6SC[CH]7NC(
    =O)N[CH]67; O=C1NC2C(SCC2N1)CCCCC(=O)NCC
    c37c4(C)c5(C)c6(C)C3(C)[Rh+]4567(Cl)(Cl)
    Cl; CC12=C3([Rh+]145(C2(=C4(C53C)CCNC(=O
    )CCCCC6C7C(CS6)NC(=O)N7)C)(Cl)(Cl)Cl)C;
    CC1|2=C|3(C)[C@@]4(C)C|5(=C1(C)|[Rh+]|2|
    34|5(Cl)(Cl)Cl)CCNC(=O)CCCC[C@@H]6SC[C@@
    H]7NC(=O)N[C@H]67    		 trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+);
    [Cp*(Biot-methylene)RhCl(H2O)2]+
    792 0OE
    CHEMBL5171005    		 9 C29 H23 Cl N6 O2 InChI=1S/C29H23ClN6O2/c30
    -23-4-1-3-22(15-23)27-24(
    17-32-34-27)28-33-25-16-2
    1(19-5-7-20(8-6-19)29(37)
    38)9-10-26(25)36(28)13-2-
    12-35-14-11-31-18-35/h1,3
    -11,14-18H,2,12-13H2,(H,3
    2,34)(H,37,38);
    LGXPZODGTPYYBU-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3
    c2)c5cn[nH]c5c6cccc(Cl)c6; O=C(O)c1ccc(c
    c1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc
    (Cl)c5)nnc6; c1cc(cc(c1)Cl)c2c(cn[nH]2)c
    3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)C(=O)O    		 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
    793 0OF
    ZINC000098207845    		 1 C29 H22 F3 N3 O3 InChI=1S/C29H22F3N3O3/c1-
    2-34-24-11-10-21(29(30,31
    )32)16-25(24)35(22-8-4-3-
    5-9-22)28(38)26(27(34)37)
    20-13-19(14-23(36)15-20)1
    8-7-6-12-33-17-18/h3-17,2
    6,36H,2H2,1H3/t26-/m0/s1;
    XKOABKQMKVLVHH-SANMLTNESA-N    		 FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc(
    c2cccnc2)cc(O)c3)c4ccccc4)c5; CCN1c2ccc(
    cc2N(C(=O)[C@H](C1=O)c3cc(cc(c3)O)c4cccn
    c4)c5ccccc5)C(F)(F)F; CCN1c2ccc(cc2N(C(=
    O)C(C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5)
    C(F)(F)F; CCN1C(=O)[C@@H](C(=O)N(c2ccccc
    2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5ccc
    nc5; CCN1C(=O)[CH](C(=O)N(c2ccccc2)c3cc(
    ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5    		 (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
    794 0OG
    CHEMBL2204006
    ZINC000095563266    		 2 C30 H25 N5 O5 InChI=1S/C30H25N5O5/c1-3-
    20-13-25(27-10-4-17(2)40-
    27)35(33-20)21-7-8-24-23(
    14-21)32-29(22-12-19(30(3
    8)39)6-9-26(22)36)34(24)1
    6-18-5-11-28(37)31-15-18/
    h4-15,36H,3,16H2,1-2H3,(H
    ,31,37)(H,38,39);
    URCIOERTSWRWBE-UHFFFAOYSA-N    		 O=C(O)c1cc(c(O)cc1)c5nc4c(ccc(n2nc(cc2c3
    oc(cc3)C)CC)c4)n5CC=6C=CC(=O)NC=6; CCc1c
    c(n(n1)c2ccc3n(CC4=CNC(=O)C=C4)c(nc3c2)c
    5cc(ccc5O)C(O)=O)c6oc(C)cc6; CCc1cc(n(n1
    )c2ccc3c(c2)nc(n3CC4=CNC(=O)C=C4)c5cc(cc
    c5O)C(=O)O)c6ccc(o6)C    		 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid
    795 0OH
    ZINC000033505559    		 2 C12 H18 N5 O11 P3 InChI=1S/C12H18N5O11P3/c1
    3-10-9-11(15-4-14-10)17(5
    -16-9)7-1-8(18)12(2-6(7)1
    2)3-26-30(22,23)28-31(24,
    25)27-29(19,20)21/h4-8,18
    H,1-3H2,(H,22,23)(H,24,25
    )(H2,13,14,15)(H2,19,20,2
    1)/t6-,7+,8+,12+/m1/s1;
    ZDQTYRSOYYLILG-VXDIOVFMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[C]4(CO[P](
    O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]34; c
    1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@]4([C@
    @H]3C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
    ; c1nc(c2c(n1)n(cn2)C3CC(C4(C3C4)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cn
    c12)[C@H]3C[C@H](O)[C@]4(CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)C[C@H]34    		 North-methanocarba-2'-deoxyadenosine triphosphate
    796 0OI
    CHEMBL1303837
    ZINC000000039688    		 1 C8 H9 F N2 O InChI=1S/C8H9FN2O/c1-10-8
    (12)11-7-5-3-2-4-6(7)9/h2
    -5H,1H3,(H2,10,11,12);
    KCHHKGGVOQEHPF-UHFFFAOYSA-N    		 CNC(=O)Nc1ccccc1F; O=C(Nc1ccccc1F)NC N-(2-fluorophenyl)-N'-methylurea
    797 0OJ
    ZINC000033505563    		 3 C12 H18 N5 O11 P3 InChI=1S/C12H18N5O11P3/c1
    3-10-9-11(15-4-14-10)17(5
    -16-9)12-1-7(12)6(8(18)2-
    12)3-26-30(22,23)28-31(24
    ,25)27-29(19,20)21/h4-8,1
    8H,1-3H2,(H,22,23)(H,24,2
    5)(H2,13,14,15)(H2,19,20,
    21)/t6-,7-,8-,12-/m0/s1;
    DNBZILMJAUSGHT-QZOVBDONSA-N    		 c1nc(c2c(n1)n(cn2)C34CC3C(C(C4)O)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)N; c1nc(c2c(n1)n(
    cn2)[C@]34C[C@H]3[C@@H]([C@H](C4)O)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)N; Nc1ncnc2n(cn
    c12)[C]34C[CH](O)[CH](CO[P](O)(=O)O[P](O
    )(=O)O[P](O)(O)=O)[CH]3C4; Nc1ncnc2n(cnc
    12)[C@@]34C[C@H](O)[C@@H](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)[C@@H]3C4    		 South-methanocarba-2'-deoxyadenosine triphosphate
    798 0OK
    ZINC000000281739    		 1 C14 H10 N2 O InChI=1S/C14H10N2O/c17-14
    -12-8-4-5-9-13(12)15-10-1
    6(14)11-6-2-1-3-7-11/h1-1
    0H;
    WAIHFZPSLVDBRV-UHFFFAOYSA-N    		 O=C1N(C=Nc2ccccc12)c3ccccc3; c1ccc(cc1)N
    2C=Nc3ccccc3C2=O; O=C1c3ccccc3N=CN1c2ccc
    cc2    		 3-phenylquinazolin-4(3H)-one
    799 0OL
    CHEMBL1897277
    ZINC000000142626    		 1 C12 H15 N O InChI=1S/C12H15NO/c14-12(
    11-7-3-1-4-8-11)13-9-5-2-
    6-10-13/h1,3-4,7-8H,2,5-6
    ,9-10H2;
    YXTROGRGRSPWKL-UHFFFAOYSA-N    		 O=C(c1ccccc1)N2CCCCC2; O=C(N1CCCCC1)c2cc
    ccc2; c1ccc(cc1)C(=O)N2CCCCC2    		 phenyl(piperidin-1-yl)methanone
    800 0OM
    CHEMBL209744
    DB15764
    ZINC000000391816    		 1 C13 H11 N O2 InChI=1S/C13H11NO2/c15-13
    (12-7-4-8-14-9-12)16-10-1
    1-5-2-1-3-6-11/h1-9H,10H2;
    KVYGGMBOZFWZBQ-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)c2cccnc2; O=C(OCc1ccccc
    1)c2cccnc2    		 benzyl pyridine-3-carboxylate;
    Benzyl nicotinate
    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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