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  • 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 hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    6201
    52R
    CHEMBL4860329    		 1 C19 H19 F N8 O InChI=1S/C19H19FN8O/c1-26
    -7-5-17(25-26)27(2)15-10-
    22-19(28-11-23-24-18(15)2
    8)21-9-13-12-6-8-29-16(12
    )4-3-14(13)20/h3-5,7,10-1
    1H,6,8-9H2,1-2H3,(H,21,22
    );
    BNBASDDWNLWQCH-UHFFFAOYSA-N    		 Cn1ccc(n1)N(C)c2cnc(n3c2nnc3)NCc4c(ccc5c
    4CCO5)F; Cn1ccc(n1)N(C)c2cnc(NCc3c(F)ccc
    4OCCc34)n5cnnc25    		 N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
    6202
    52T
    ZINC000263620303    		 1 C19 H26 N4 O4 InChI=1S/C19H26N4O4/c1-12
    (2)20-18(24)27-15-9-10-19
    (3,25)17-16(15)21-22-23(1
    7)11-13-5-7-14(26-4)8-6-1
    3/h5-8,12,15,25H,9-11H2,1
    -4H3,(H,20,24)/t15-,19-/m
    1/s1;
    CDAJJINZTVFCPA-DNVCBOLYSA-N    		 CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)
    (C)O; CC(C)NC(=O)O[C@@H]1CC[C@@](c2c1nnn
    2Cc3ccc(cc3)OC)(C)O; C(n2c1c(C(OC(NC(C)C
    )=O)CCC1(O)C)nn2)c3ccc(cc3)OC; COc1ccc(C
    n2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(C)C)c
    c1; COc1ccc(Cn2nnc3[C@@H](CC[C@@](C)(O)c
    23)OC(=O)NC(C)C)cc1    		 (4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
    6203
    52U
    CHEMBL1651153
    ZINC000066111810    		 2 C29 H40 N2 O8 S InChI=1S/C29H40N2O8S/c1-2
    0(2)18-31(40(34,35)23-11-
    9-22(36-3)10-12-23)19-26(
    32)25(17-21-7-5-4-6-8-21)
    30-29(33)39-27-14-16-38-2
    8-24(27)13-15-37-28/h4-12
    ,20,24-28,32H,13-19H2,1-3
    H3,(H,30,33)/t24-,25-,26+
    ,27-,28+/m0/s1;
    JOCIWRMOTYJUAO-AJIIGFCHSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC3C2C
    CO3)O)S(=O)(=O)c4ccc(cc4)OC; c4cc(S(N(CC
    (O)C(NC(OC2C1C(OCC1)OCC2)=O)Cc3ccccc3)CC
    (C)C)(=O)=O)ccc4OC; COc1ccc(cc1)[S](=O)(
    =O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O
    )O[CH]3CCO[CH]4OCC[CH]34; CC(C)CN(C[C@H]
    ([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@@H]3
    [C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC; COc1
    ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C
    @H](Cc2ccccc2)NC(=O)O[C@H]3CCO[C@H]4OCC[
    C@@H]34    		 (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate;
    GRL-0476
    6204
    52V
    CHEMBL576976
    ZINC000040860443    		 4 C24 H26 N4 O InChI=1S/C24H26N4O/c1-14(
    9-10-21-17(4)27-24(26)28-
    23(21)25)18-11-19(13-20(1
    2-18)29-5)22-15(2)7-6-8-1
    6(22)3/h6-8,11-14H,1-5H3,
    (H4,25,26,27,28)/t14-/m1/
    s1;
    XZXVRKHUCSXVBM-CQSZACIVSA-N    		 COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(
    C)nc(N)nc3N; COc1cc(cc(c1)c2c(C)cccc2C)[
    C@H](C)C#Cc3c(C)nc(N)nc3N; C(#CC(c2cc(c1
    c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N; C
    c1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3
    N)N)C)C; Cc1cccc(c1c2cc(cc(c2)OC)[C@H](C
    )C#Cc3c(nc(nc3N)N)C)C    		 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
    6205
    52W
    ZINC000143724708    		 2 C29 H40 N2 O9 S InChI=1S/C29H40N2O9S/c1-1
    9(2)16-31(41(35,36)22-11-
    9-21(37-3)10-12-22)17-24(
    32)23(15-20-7-5-4-6-8-20)
    30-29(34)40-26-13-14-38-2
    8-27(26)25(33)18-39-28/h4
    -12,19,23-28,32-33H,13-18
    H2,1-3H3,(H,30,34)/t23-,2
    4+,25-,26-,27-,28-/m0/s1;
    BCSIHXKFONPDJO-QWGZUQTQSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @H]2CCO[C@@H]3[C@H]2[C@H](CO3)O)O)S(=O)(
    =O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=O)
    N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[
    CH]3CCO[CH]4OC[CH](O)[CH]34; N(CC(C)C)(S
    (c1ccc(OC)cc1)(=O)=O)CC(C(Cc2ccccc2)NC(O
    C4C3C(COC3OCC4)O)=O)O; CC(C)CN(CC(C(Cc1c
    cccc1)NC(=O)OC2CCOC3C2C(CO3)O)O)S(=O)(=O
    )c4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=O)N(
    CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O
    [C@H]3CCO[C@H]4OC[C@H](O)[C@@H]34    		 (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate;
    GRL-015
    6206
    52X
    CHEMBL511675
    ZINC000040860052    		 4 C14 H16 I N3 O3 InChI=1S/C14H16IN3O3/c1-8
    (19)16-6-5-10-11-7-9(17-1
    4(20)21-2)3-4-12(11)18-13
    (10)15/h3-4,7,18H,5-6H2,1
    -2H3,(H,16,19)(H,17,20);
    BMRSKORHUNWKLU-UHFFFAOYSA-N    		 CC(=O)NCCc1c2cc(ccc2[nH]c1I)NC(=O)OC; CO
    C(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1; O=
    C(OC)Nc1cc2c(cc1)nc(I)c2CCNC(=O)C    		 methyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}carbamate
    6207
    52Y
    ZINC000584905167    		 1 C20 H15 F N2 O4 S InChI=1S/C20H15FN2O4S/c1-
    26-14-6-3-12(4-7-14)13-5-
    8-17(16(21)9-13)23-18(24)
    11-28-19(23)15(10-22)20(2
    5)27-2/h3-9H,11H2,1-2H3/b
    19-15-;
    VIKSKZVEJICSLD-CYVLTUHYSA-N    		 COc1ccc(cc1)c2ccc(c(c2)F)N3C(=O)CSC3=C(C
    #N)C(=O)OC; COc3ccc(c1ccc(c(c1)F)N2/C(SC
    C2=O)=C(/C(=O)OC)C#N)cc3; COC(=O)/C(C#N)
    =C/1SCC(=O)N/1c2ccc(cc2F)c3ccc(OC)cc3; C
    Oc1ccc(cc1)c2ccc(c(c2)F)N\3C(=O)CS/C3=C(
    /C#N)\C(=O)OC; COC(=O)C(C#N)=C1SCC(=O)N1
    c2ccc(cc2F)c3ccc(OC)cc3    		 methyl (2Z)-cyano[3-(3-fluoro-4'-methoxybiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
    6208
    52Z
    ZINC000143721855    		 2 C30 H42 N2 O10 S InChI=1S/C30H42N2O10S/c1-
    19(2)16-32(43(36,37)23-11
    -9-22(39-4)10-12-23)17-25
    (33)24(15-20-5-7-21(38-3)
    8-6-20)31-30(35)42-27-13-
    14-40-29-28(27)26(34)18-4
    1-29/h5-12,19,24-29,33-34
    H,13-18H2,1-4H3,(H,31,35)
    /t24-,25+,26-,27-,28-,29-
    /m0/s1;
    ASQJDYFICBMIJF-MJLLELGHSA-N    		 CC(C)CN(CC(C(Cc1ccc(cc1)OC)NC(=O)OC2CCOC
    3C2C(CO3)O)O)S(=O)(=O)c4ccc(cc4)OC; COc1
    ccc(C[CH](NC(=O)O[CH]2CCO[CH]3OC[CH](O)[
    CH]23)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(
    OC)cc4)cc1; c1cc(ccc1S(=O)(N(CC(C(Cc2ccc
    (cc2)OC)NC(OC3C4C(O)COC4OCC3)=O)O)CC(C)C
    )=O)OC; COc1ccc(C[C@H](NC(=O)O[C@H]2CCO[
    C@H]3OC[C@H](O)[C@@H]23)[C@H](O)CN(CC(C)
    C)[S](=O)(=O)c4ccc(OC)cc4)cc1; CC(C)CN(C
    [C@H]([C@H](Cc1ccc(cc1)OC)NC(=O)O[C@H]2C
    CO[C@@H]3[C@H]2[C@H](CO3)O)O)S(=O)(=O)c4
    ccc(cc4)OC    		 (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate;
    GRL-085
    6209
    530
    CHEMBL1230350
    ZINC000058631439    		 1 C16 H15 F2 N5 O2 InChI=1S/C16H15F2N5O2/c17
    -9-1-2-13(12(18)7-9)25-16
    -19-8-11-14(22-23-15(11)2
    1-16)20-10-3-5-24-6-4-10/
    h1-2,7-8,10H,3-6H2,(H2,19
    ,20,21,22,23);
    LOAPRHLXCJAODL-UHFFFAOYSA-N    		 c1cc(c(cc1F)F)Oc2ncc3c(n2)[nH]nc3NC4CCOC
    C4; Fc1ccc(Oc2ncc3c([nH]nc3NC4CCOCC4)n2)
    c(F)c1; Fc4ccc(Oc1ncc2c(nnc2n1)NC3CCOCC3
    )c(F)c4    		 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
    6210
    531    		 2 C14 H19 N O InChI=1S/C14H19NO/c1-12(1
    6)14-8-5-9-15(11-14)10-13
    -6-3-2-4-7-13/h2-4,6-7,14
    H,5,8-11H2,1H3/t14-/m0/s1;
    PSOOKVRLQJHUPX-AWEZNQCLSA-N    		 CC(=O)[C@H]1CCCN(C1)Cc2ccccc2; CC(=O)C1C
    CCN(C1)Cc2ccccc2; CC(=O)[CH]1CCCN(C1)Cc2
    ccccc2; C(c1ccccc1)N2CC(C(=O)C)CCC2    		 1-[(3S)-1-benzylpiperidin-3-yl]ethanone
    6211
    532
    ZINC000034803241    		 1 C19 H16 N4 O S InChI=1S/C19H16N4OS/c1-23
    -17(24)19(22-18(23)20,16-
    7-9-25-12-16)15-6-2-4-13(
    10-15)14-5-3-8-21-11-14/h
    2-12H,1H3,(H2,20,22)/t19-
    /m0/s1;
    AOGBXAFIKRFUPJ-IBGZPJMESA-N    		 CN1C(=N[C](C1=O)(c2cscc2)c3cccc(c3)c4ccc
    nc4)N; CN1C(=O)[C@](N=C1N)(c2cccc(c2)c3c
    ccnc3)c4ccsc4; CN1C(=N[C@](C1=O)(c2cscc2
    )c3cccc(c3)c4cccnc4)N; CN1C(=O)C(N=C1N)(
    c2cccc(c2)c3cccnc3)c4ccsc4; O=C4N(C(=NC4
    (c1ccsc1)c3cccc(c2cccnc2)c3)N)C    		 (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one;
    WAY-253284
    6212
    533
    CHEMBL1230351
    ZINC000058638683    		 1 C18 H16 F2 N8 O2 InChI=1S/C18H16F2N8O2/c1-
    10(8-28-23-9-22-26-28)24-
    18-21-7-11-5-15(17(29)27(
    2)16(11)25-18)30-14-4-3-1
    2(19)6-13(14)20/h3-7,9-10
    H,8H2,1-2H3,(H,21,24,25)/
    t10-/m1/s1;
    WIGNNIARPGHXFO-SNVBAGLBSA-N    		 C[C@H](Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3
    )Oc4ccc(cc4F)F)C; CC(Cn1ncnn1)Nc2ncc3c(n
    2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C; C[C@H](C
    n1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(
    C)c3n2; C[CH](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc
    (F)cc4F)C(=O)N(C)c3n2; Fc4ccc(OC=2C(=O)N
    (c1nc(ncc1C=2)NC(Cn3ncnn3)C)C)c(F)c4    		 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
    6213
    534
    CHEMBL2152126
    ZINC000095578283    		 1 C27 H29 N7 O2 S InChI=1S/C27H29N7O2S/c1-1
    9(2)20-6-8-21(9-7-20)25-2
    6(30-11-10-29-25)33-12-14
    -34(15-13-33)37(35,36)24-
    5-3-4-22(16-24)23-17-31-2
    7(28)32-18-23/h3-11,16-19
    H,12-15H2,1-2H3,(H2,28,31
    ,32);
    IVXKQJAJTVBVLV-UHFFFAOYSA-N    		 CC(C)c1ccc(cc1)c2c(nccn2)N3CCN(CC3)S(=O)
    (=O)c4cccc(c4)c5cnc(nc5)N; CC(C)c1ccc(cc
    1)c2nccnc2N3CCN(CC3)[S](=O)(=O)c4cccc(c4
    )c5cnc(N)nc5; O=S(=O)(c2cc(c1cnc(nc1)N)c
    cc2)N5CCN(c3nccnc3c4ccc(cc4)C(C)C)CC5    		 5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine
    6214
    535
    ZINC000034369649    		 4 C9 H10 N2 O2 S InChI=1S/C9H10N2O2S/c1-3-
    13-8(12)7-6(2)11-5-4-10-9
    (11)14-7/h4-5H,3H2,1-2H3;
    LBBSFTFSJPJBTL-UHFFFAOYSA-N    		 CCOC(=O)c1sc2nccn2c1C; O=C(OCC)c1sc2nccn
    2c1C; CCOC(=O)c1c(n2ccnc2s1)C    		 ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate;
    ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
    6215
    536    		 2 C13 H16 N2 O InChI=1S/C13H16N2O/c14-13
    (16)12-7-4-8-15(10-12)9-1
    1-5-2-1-3-6-11/h1-3,5-6,1
    0H,4,7-9H2,(H2,14,16);
    MSZLGNZPMBNYEO-UHFFFAOYSA-N    		 C(N1C=C(CCC1)C(=O)N)c2ccccc2; c1ccc(cc1)
    CN2CCCC(=C2)C(=O)N; NC(=O)C1=CN(CCC1)Cc2
    ccccc2    		 1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide
    6216
    537
    CHEMBL7064
    DB01782
    ZINC000096298875    		 7 C14 H8 N2 O InChI=1S/C14H8N2O/c17-14-
    9-5-2-1-4-8(9)13-12-10(14
    )6-3-7-11(12)15-16-13/h1-
    7H,(H,15,16);
    ACPOUJIDANTYHO-UHFFFAOYSA-N    		 O=C1c2ccccc2c3n[nH]c4cccc1c34; c1ccc2c(c
    1)-c3c4c(cccc4[nH]n3)C2=O; O=C4c1cccc2c1
    c(nn2)c3ccccc34    		 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
    6217
    538
    CHEMBL1230353
    ZINC000044460346    		 2 C34 H32 N2 O3 InChI=1S/C34H32N2O3/c1-4-
    31(26-10-6-5-7-11-26)35-3
    3(37)27-18-19-32-30(20-27
    )22(2)23(3)36(32)21-24-14
    -16-25(17-15-24)28-12-8-9
    -13-29(28)34(38)39/h5-20,
    31H,4,21H2,1-3H3,(H,35,37
    )(H,38,39)/t31-/m0/s1;
    GAGNYMUXGIUCTR-HKBQPEDESA-N    		 CC[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc
    4C(O)=O)c(C)c(C)c2c1)c5ccccc5; CC[CH](NC
    (=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(
    C)c(C)c2c1)c5ccccc5; CC[C@@H](c1ccccc1)N
    C(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc
    5C(=O)O)C)C; CCC(c1ccccc1)NC(=O)c2ccc3c(
    c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C    		 4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
    6218
    539
    CHEMBL4521971
    ZINC000521836458    		 1 C18 H16 Cl2 N4 InChI=1S/C18H16Cl2N4/c19-
    15-9-13-14(10-16(15)20)18
    (22-12-3-1-2-4-12)24-23-1
    7(13)11-5-7-21-8-6-11/h5-
    10,12H,1-4H2,(H,22,24);
    ABGOSOMRWSYAOB-UHFFFAOYSA-N    		 c1cnccc1c2c3cc(c(cc3c(nn2)NC4CCCC4)Cl)Cl
    ; Clc1cc2c(NC3CCCC3)nnc(c4ccncc4)c2cc1Cl
    ; c3c2c(NC1CCCC1)nnc(c2cc(c3Cl)Cl)c4ccnc
    c4    		 6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine
    6219
    53A
    ZINC000103527628    		 1 C18 H20 N4 O5 S InChI=1S/C18H20N4O5S/c1-4
    -26-17(24)13-15-19-16(28-
    14(10(3)23)18(25)27-5-2)1
    1-8-6-7-9-12(11)22(15)21-
    20-13/h6-9,14,20-21H,4-5H
    2,1-3H3/t14-/m1/s1;
    JTPUHTLSVQEMRB-CQSZACIVSA-N    		 CCOC(=O)[CH](SC1=NC2=C(NNN2c3ccccc13)C(=
    O)OCC)C(C)=O; O=C(C)C(SC1=NC=3N(c2c1cccc
    2)NNC=3C(=O)OCC)C(=O)OCC; CCOC(=O)C1=C2N
    =C(c3ccccc3N2NN1)S[C@H](C(=O)C)C(=O)OCC;
    CCOC(=O)[C@H](SC1=NC2=C(NNN2c3ccccc13)C
    (=O)OCC)C(C)=O; CCOC(=O)C1=C2N=C(c3ccccc
    3N2NN1)SC(C(=O)C)C(=O)OCC    		 ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
    6220
    53B
    CHEMBL1650602
    ZINC000000156920    		 2 C6 H5 N O3 InChI=1S/C6H5NO3/c8-5-3-1
    -2-4(7-5)6(9)10/h1-3H,(H,
    7,8)(H,9,10);
    VRCWSYYXUCKEED-UHFFFAOYSA-N    		 OC(=O)c1cccc(O)n1; c1cc(nc(c1)C(=O)O)O;
    c1cc(nc(c1)O)C(=O)O    		 6-hydroxypyridine-2-carboxylic acid
    6221
    53C
    CHEMBL404719
    ZINC000000157435    		 3 C8 H8 O2 InChI=1S/C8H8O2/c1-6(9)7-
    3-2-4-8(10)5-7/h2-5,10H,1
    H3;
    LUJMEECXHPYQOF-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)O; CC(=O)c1cccc(O)c1; CC
    (=O)c1cc(ccc1)O    		 1-(3-hydroxyphenyl)ethanone
    6222
    53D    		 0 C24 H34 F N5 O2 InChI=1S/C24H34FN5O2/c1-4
    -28-10-12-29(13-11-28)22-
    15-21-18(14-20(22)25)23(3
    1)19(16-30(21)17-6-7-17)2
    4(32)26-8-5-9-27(2)3/h14-
    17H,4-13H2,1-3H3,(H,26,32
    );
    SJAQLOUTDAIPJJ-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(
    =O)c3cc2F)C4CC4; CCN1CCN(CC1)c2cc3c(cc2F
    )C(=O)C(=CN3C4CC4)C(=O)NCCCN(C)C    		 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
    6223
    53E
    ZINC000004255460    		 1 C9 H8 O4 InChI=1S/C9H8O4/c10-9(11)
    6-2-1-3-7-8(6)13-5-4-12-7
    /h1-3H,4-5H2,(H,10,11);
    VCLSWKVAHAJSFL-UHFFFAOYSA-N    		 c1cc(c2c(c1)OCCO2)C(=O)O; OC(=O)c1cccc2O
    CCOc12; C1Oc2c(OC1)c(C(O)=O)ccc2    		 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    6224
    53F
    ZINC000143726020    		 2 C29 H41 N3 O9 S InChI=1S/C29H41N3O9S/c1-1
    8(2)15-32(42(36,37)22-10-
    6-20(30)7-11-22)16-24(33)
    23(14-19-4-8-21(38-3)9-5-
    19)31-29(35)41-26-12-13-3
    9-28-27(26)25(34)17-40-28
    /h4-11,18,23-28,33-34H,12
    -17,30H2,1-3H3,(H,31,35)/
    t23-,24+,25-,26-,27-,28-/
    m0/s1;
    KEQIOKDPCJEDQX-QWGZUQTQSA-N    		 COc1ccc(C[C@H](NC(=O)O[C@H]2CCO[C@H]3OC[
    C@H](O)[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O
    )(=O)c4ccc(N)cc4)cc1; CC(C)CN(C[C@H]([C@
    H](Cc1ccc(cc1)OC)NC(=O)O[C@H]2CCO[C@@H]3
    [C@H]2[C@H](CO3)O)O)S(=O)(=O)c4ccc(cc4)N
    ; COc1ccc(C[CH](NC(=O)O[CH]2CCO[CH]3OC[C
    H](O)[CH]23)[CH](O)CN(CC(C)C)[S](=O)(=O)
    c4ccc(N)cc4)cc1; CC(C)CN(CC(C(Cc1ccc(cc1
    )OC)NC(=O)OC2CCOC3C2C(CO3)O)O)S(=O)(=O)c
    4ccc(cc4)N; Nc1ccc(cc1)S(=O)(=O)N(CC(C)C
    )CC(O)C(NC(OC2CCOC3C2C(O)CO3)=O)Cc4ccc(O
    C)cc4    		 (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate
    6225
    53G
    ZINC000013466583    		 1 C11 H11 N3 O InChI=1S/C11H11N3O/c1-14(
    2)11(15)8-3-4-9-10(7-8)13
    -6-5-12-9/h3-7H,1-2H3;
    HQOVESVNZPVFDO-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc2nccnc2c1; CN(C)C(=O)c1cc
    c2c(c1)nccn2; n1ccnc2ccc(cc12)C(=O)N(C)C    		 N,N-dimethylquinoxaline-6-carboxamide
    6226
    53H
    CHEMBL1230355
    ZINC000058661011    		 2 C16 H25 N7 O7 S InChI=1S/C16H25N7O7S/c1-1
    6(2,3)11(17)14(26)22-31(2
    7,28)29-4-7-9(24)10(25)15
    (30-7)23-6-21-8-12(18)19-
    5-20-13(8)23/h5-7,9-11,15
    ,24-25H,4,17H2,1-3H3,(H,2
    2,26)(H2,18,19,20)/t7-,9-
    ,10-,11+,15-/m1/s1;
    ZUUYOZYPJCVYHV-YEFHITBRSA-N    		 CC(C)(C)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CC(
    C)(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)O)N; O=C(NS(=O)(=O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)(C)C; CC(
    C)(C)[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; C
    C(C)(C)[C@@H](N)C(=O)N[S](=O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2
    3    		 5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine;
    5'-O-(3,3-Dimethyl-2-aminobutyrylsulfamoyl) adenosine
    6227
    53I
    ZINC000095920939    		 8 C28 H30 N6 O3 InChI=1S/C28H30N6O3/c1-17
    (2)11-23-22-8-6-5-7-20(22
    )16-32-34(23)25(35)10-9-1
    9-12-18(14-24(36-3)26(19)
    37-4)13-21-15-31-28(30)33
    -27(21)29/h5-12,14-16,23H
    ,13H2,1-4H3,(H4,29,30,31,
    33)/b10-9+/t23-/m1/s1;
    LEKSMFBSZBQJBZ-JJNABOQBSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc
    4ccccc4[C@H]3C=C(C)C)c1OC; CC(=C[C@@H]1c
    2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc
    4cnc(nc4N)N)C; COc1cc(Cc2cnc(N)nc2N)cc(C
    =CC(=O)N3N=Cc4ccccc4[CH]3C=C(C)C)c1OC; O
    =C(\C=C\c1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4
    N=Cc3ccccc3C4\C=C(/C)C; CC(=CC1c2ccccc2C
    =NN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)
    N)C    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one;
    (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl)pr op-2-en-1-one
    6228
    53J
    ZINC000095920940    		 1 C28 H30 N6 O3 InChI=1S/C28H30N6O3/c1-17
    (2)11-23-22-8-6-5-7-20(22
    )16-32-34(23)25(35)10-9-1
    9-12-18(14-24(36-3)26(19)
    37-4)13-21-15-31-28(30)33
    -27(21)29/h5-12,14-16,23H
    ,13H2,1-4H3,(H4,29,30,31,
    33)/b10-9+/t23-/m0/s1;
    LEKSMFBSZBQJBZ-ZUTVHTERSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4c
    cccc4[CH]3C=C(C)C)c1OC; O=C(\C=C\c1cc(cc
    (OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4\C
    =C(/C)C; CC(=CC1c2ccccc2C=NN1C(=O)C=Cc3c
    c(cc(c3OC)OC)Cc4cnc(nc4N)N)C; COc1cc(Cc2
    cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@
    @H]3C=C(C)C)c1OC; CC(=C[C@H]1c2ccccc2C=N
    N1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)
    N)C    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one;
    (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl)pr op-2-en-1-one
    6229
    53K
    CHEMBL4168222
    ZINC000263621011    		 12 C22 H19 N3 O2 InChI=1S/C22H19N3O2/c1-16
    -7-5-6-10-21(16)27-22-12-
    11-17(13-20(22)26)14-25-1
    5-19(23-24-25)18-8-3-2-4-
    9-18/h2-13,15,26H,14H2,1H
    3;
    RXXUNJCEEGMOQJ-UHFFFAOYSA-N    		 Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)c4ccccc4;
    Cc1ccccc1Oc2ccc(Cn3cc(nn3)c4ccccc4)cc2O
    ; n2(cc(c1ccccc1)nn2)Cc3ccc(c(c3)O)Oc4cc
    ccc4C    		 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
    6230
    53L
    CHEMBL1276314
    ZINC000003943078    		 1 C17 H18 N4 O6 InChI=1S/C17H18N4O6/c1-8-
    7-20-12-4-3-11(21(25)26)5
    -10(12)6-17(13(20)9(2)27-
    8)14(22)18-16(24)19-15(17
    )23/h3-5,8-9,13H,6-7H2,1-
    2H3,(H2,18,19,22,23,24)/t
    8-,9+,13-/m1/s1;
    DJZPHYIXNUOVJU-VYUIOLGVSA-N    		 CC1CN2c3ccc(cc3CC4(C2C(O1)C)C(=O)NC(=O)N
    =C4O)N(=O)=O; C[C@@H]1CN2c3ccc(cc3C[C@@]
    4([C@H]2[C@@H](O1)C)C(=O)NC(=O)N=C4O)N(=
    O)=O; C13C(OC(CN1c2ccc(N(=O)=O)cc2CC34C(
    O)=NC(NC4=O)=O)C)C; C[C@@H]1CN2[C@H]([C@
    H](C)O1)[C@]3(Cc4cc(ccc24)[N](=O)=O)C(=O
    )NC(=O)N=C3O; C[CH]1CN2[CH]([CH](C)O1)[C
    ]3(Cc4cc(ccc24)[N](=O)=O)C(=O)NC(=O)N=C3
    O    		 (2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
    6231
    53M
    CHEMBL1276314
    ZINC000003943078    		 2 C17 H18 N4 O6 InChI=1S/C17H18N4O6/c1-8-
    7-20-12-4-3-11(21(25)26)5
    -10(12)6-17(13(20)9(2)27-
    8)14(22)18-16(24)19-15(17
    )23/h3-5,8-9,13H,6-7H2,1-
    2H3,(H2,18,19,22,23,24)/t
    8-,9+,13-/m1/s1;
    DJZPHYIXNUOVJU-VYUIOLGVSA-N    		 C21C4(Cc3c(N1CC(OC2C)C)ccc([N+]([O-])=O)
    c3)C(=NC(=O)N=C4O)O; CC1CN2c3ccc(cc3CC4(
    C2C(O1)C)C(=NC(=O)N=C4O)O)[N+](=O)[O-];
    C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc(ccc24)[
    N+]([O-])=O)C(=NC(=O)N=C3O)O; C[C@@H]1CN
    2c3ccc(cc3CC4([C@H]2[C@@H](O1)C)C(=NC(=O
    )N=C4O)O)[N+](=O)[O-]; C[C@@H]1CN2[C@H](
    [C@H](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C
    (=NC(=O)N=C3O)O    		 (2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one
    6232
    53N
    DB07139
    ZINC000039131891    		 2 C13 H11 N O4 S InChI=1S/C13H11NO4S/c15-1
    3(16)7-5-11-4-6-12(19-11)
    9-2-1-3-10(8-9)14(17)18/h
    1-4,6,8H,5,7H2,(H,15,16);
    IHKCOKRMJRDWAL-UHFFFAOYSA-N    		 OC(=O)CCc1sc(cc1)c2cccc(c2)[N+]([O-])=O;
    O=C(O)CCc1sc(cc1)c2cccc([N+]([O-])=O)c2
    ; c1cc(cc(c1)[N+](=O)[O-])c2ccc(s2)CCC(=
    O)O    		 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
    6233
    53O
    ZINC000079427285    		 4 C15 H12 N2 InChI=1S/C15H12N2/c1-2-5-
    13(6-3-1)14-7-4-8-15(11-1
    4)17-10-9-16-12-17/h1-12H;
    HGZNKHJCDHAXJE-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2)n3ccnc3; c1n(cnc1)c2
    cccc(c2)c3ccccc3    		 1-(biphenyl-3-yl)-1H-imidazole
    6234
    53P    		 0 C21 H19 F N6 O2 InChI=1S/C21H19FN6O2/c1-1
    1-15-7-13(22)4-5-14(15)21
    (29)27(2)10-16-19(17(8-23
    )28(3)26-16)12-6-18(30-11
    )20(24)25-9-12/h4-7,9,11H
    ,10H2,1-3H3,(H2,24,25)/t1
    1-/m1/s1;
    IIXWYSCJSQVBQM-LLVKDONJSA-N    		 C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)
    cc14)nn(C)c3C#N; C(c4c3c1cc(c(nc1)N)OC(c
    2cc(ccc2C(N(Cc3nn4C)C)=O)F)C)#N; C[C@H]1
    Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)n
    n(C)c3C#N; C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(
    c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F; CC1c2
    cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(
    nc4)N)O1)C)F    		 (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecine-3-carbonitrile
    6235
    53Q
    CHEMBL954
    DB06735
    ZINC000001530601    		 6 C26 H28 Cl N O InChI=1S/C26H28ClNO/c1-3-
    28(4-2)19-20-29-24-17-15-
    22(16-18-24)25(21-11-7-5-
    8-12-21)26(27)23-13-9-6-1
    0-14-23/h5-18H,3-4,19-20H
    2,1-2H3/b26-25+;
    GKIRPKYJQBWNGO-OCEACIFDSA-N    		 CCN(CC)CCOc1ccc(cc1)C(=C(c2ccccc2)Cl)c3c
    cccc3; C(Oc1ccc(cc1)\C(=C(/c2ccccc2)Cl)c
    3ccccc3)CN(CC)CC; CCN(CC)CCOc1ccc(cc1)C(
    =C(Cl)c2ccccc2)c3ccccc3; CCN(CC)CCOc1ccc
    (cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3; CCN(
    CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)c3ccc
    cc3    		 Clomifene;
    1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene;
    clomiphene
    6236
    53R
    CHEMBL459177
    DB07140
    ZINC000040392373    		 4 C22 H22 N4 O InChI=1S/C22H22N4O/c1-14(
    9-10-20-15(2)25-22(24)26-
    21(20)23)17-11-18(13-19(1
    2-17)27-3)16-7-5-4-6-8-16
    /h4-8,11-14H,1-3H3,(H4,23
    ,24,25,26)/t14-/m0/s1;
    JPENSYBRTSIYGO-AWEZNQCLSA-N    		 COc1cc(cc(c1)c2ccccc2)[C@@H](C)C#Cc3c(C)
    nc(N)nc3N; Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(
    cc(c2)OC)c3ccccc3; C(#CC(c2cc(c1ccccc1)c
    c(OC)c2)C)c3c(nc(nc3C)N)N; COc1cc(cc(c1)
    c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N; Cc1c
    (c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3
    ccccc3    		 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
    6237
    53S
    CHEMBL575218
    DB07141
    ZINC000045299615    		 4 C23 H24 N4 O InChI=1S/C23H24N4O/c1-14-
    5-8-17(9-6-14)19-11-18(12
    -20(13-19)28-4)15(2)7-10-
    21-16(3)26-23(25)27-22(21
    )24/h5-6,8-9,11-13,15H,1-
    4H3,(H4,24,25,26,27)/t15-
    /m0/s1;
    QVXYJVHNRPNRJL-HNNXBMFYSA-N    		 Cc1ccc(cc1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c
    (nc(nc3N)N)C; C(#CC(c2cc(c1ccc(cc1)C)cc(
    OC)c2)C)c3c(nc(nc3C)N)N; COc1cc(cc(c1)c2
    ccc(C)cc2)[CH](C)C#Cc3c(C)nc(N)nc3N; Cc1
    ccc(cc1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N
    )N)C; COc1cc(cc(c1)c2ccc(C)cc2)[C@@H](C)
    C#Cc3c(C)nc(N)nc3N    		 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
    6238
    53T
    CHEMBL576960
    DB07142
    ZINC000045299453    		 4 C24 H26 N4 O InChI=1S/C24H26N4O/c1-14-
    8-15(2)10-19(9-14)20-11-1
    8(12-21(13-20)29-5)16(3)6
    -7-22-17(4)27-24(26)28-23
    (22)25/h8-13,16H,1-5H3,(H
    4,25,26,27,28)/t16-/m0/s1;
    ATFDKOLABYIYCC-INIZCTEOSA-N    		 Cc1cc(cc(c1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(
    nc3N)N)C)C; COc1cc(cc(c1)c2cc(C)cc(C)c2)
    [C@@H](C)C#Cc3c(C)nc(N)nc3N; C(#CC(c2cc(
    c1cc(cc(c1)C)C)cc(OC)c2)C)c3c(nc(nc3C)N)
    N; COc1cc(cc(c1)c2cc(C)cc(C)c2)[CH](C)C#
    Cc3c(C)nc(N)nc3N; Cc1cc(cc(c1)c2cc(cc(c2
    )OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C    		 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
    6239
    53U
    CHEMBL116597
    DB07143
    ZINC000053165085    		 1 C21 H25 N3 O2 InChI=1S/C21H25N3O2/c22-1
    8(14-16-8-3-1-4-9-16)21(2
    6)24-13-7-12-19(24)20(25)
    23-15-17-10-5-2-6-11-17/h
    1-6,8-11,18-19H,7,12-15,2
    2H2,(H,23,25)/t18-,19+/m1
    /s1;
    MEPJWLFTTFHOQO-MOPGFXCFSA-N    		 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NC
    c3ccccc3)N; N[C@H](Cc1ccccc1)C(=O)N2CCC[
    C@H]2C(=O)NCc3ccccc3; O=C(NCc1ccccc1)C3N
    (C(=O)C(N)Cc2ccccc2)CCC3; c1ccc(cc1)CC(C
    (=O)N2CCCC2C(=O)NCc3ccccc3)N; N[CH](Cc1c
    cccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccccc3    		 D-phenylalanyl-N-benzyl-L-prolinamide;
    (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethyl)pyrrolidine-2-carboxamide
    6240
    53V
    CHEMBL573077
    DB07144
    ZINC000040860441    		 2 C24 H26 N4 O InChI=1S/C24H26N4O/c1-14(
    9-10-21-17(4)27-24(26)28-
    23(21)25)18-11-19(13-20(1
    2-18)29-5)22-15(2)7-6-8-1
    6(22)3/h6-8,11-14H,1-5H3,
    (H4,25,26,27,28)/t14-/m0/
    s1;
    XZXVRKHUCSXVBM-AWEZNQCLSA-N    		 Cc1cccc(c1c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(
    nc(nc3N)N)C)C; COc1cc(cc(c1)c2c(C)cccc2C
    )[CH](C)C#Cc3c(C)nc(N)nc3N; COc1cc(cc(c1
    )c2c(C)cccc2C)[C@@H](C)C#Cc3c(C)nc(N)nc3
    N; C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3
    c(nc(nc3C)N)N; Cc1cccc(c1c2cc(cc(c2)OC)C
    (C)C#Cc3c(nc(nc3N)N)C)C    		 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
    6241
    53W
    CHEMBL4084580
    ZINC000584905156    		 3 C27 H32 N4 O3 InChI=1S/C27H32N4O3/c1-19
    -27(20(2)34-29-19)22-7-10
    -25-24(18-22)28-26(11-6-2
    1-4-8-23(32-3)9-5-21)31(2
    5)13-12-30-14-16-33-17-15
    -30/h4-5,7-10,18H,6,11-17
    H2,1-3H3;
    RQFUKBAHMUVXDA-UHFFFAOYSA-N    		 c1(c(c(C)on1)c5cc4c(n(CCN2CCOCC2)c(CCc3c
    cc(OC)cc3)n4)cc5)C; Cc1c(c(on1)C)c2ccc3c
    (c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OC; COc1
    ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc
    5C)cc1    		 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
    6242
    53X
    CHEMBL4203483
    ZINC000584905169    		 1 C15 H15 N3 O2 InChI=1S/C15H15N3O2/c1-3-
    18-9-11(10-6-4-5-7-13(10)
    18)12-8-14(15(19)20)17(2)
    16-12/h4-9H,3H2,1-2H3,(H,
    19,20);
    WCVZTBNDQWTCGE-UHFFFAOYSA-N    		 O=C(O)c1cc(nn1C)c3c2ccccc2n(c3)CC; CCn1c
    c(c2c1cccc2)c3cc(n(n3)C)C(=O)O; CCn1cc(c
    2cc(n(C)n2)C(O)=O)c3ccccc13    		 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
    6243
    53Y
    CHEMBL555751
    ZINC000000110639    		 1 C11 H8 N2 O InChI=1S/C11H8N2O/c14-11-
    10-6-3-7-13(10)9-5-2-1-4-
    8(9)12-11/h1-7H,(H,12,14);
    LINHQLFBBDHSEJ-UHFFFAOYSA-N    		 c1ccc-2c(c1)NC(=O)c3n2ccc3; c3cc2C(Nc1cc
    ccc1n2c3)=O; O=C1Nc2ccccc2n3cccc13    		 pyrrolo[1,2-a]quinoxalin-4(5H)-one
    6244
    53Z
    CHEMBL3797905
    ZINC000098208504    		 1 C14 H20 N4 O2 InChI=1S/C14H20N4O2/c15-1
    2-5-3-11(4-6-12)9-16-14(2
    0)17-10-13(19)18-7-1-2-8-
    18/h3-6H,1-2,7-10,15H2,(H
    2,16,17,20);
    QDOWQYVYSCTSGP-UHFFFAOYSA-N    		 Nc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1; O=C(N1
    CCCC1)CNC(=O)NCc2ccc(N)cc2; c1cc(ccc1CNC
    (=O)NCC(=O)N2CCCC2)N    		 1-(4-aminobenzyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
    6245
    540
    CHEMBL1916113
    ZINC000072315641    		 2 C19 H17 F N4 O InChI=1S/C19H17FN4O/c1-10
    -9-21-6-5-14(10)19-23-12(
    3)18-11(2)22-17-15(24(18)
    19)7-13(20)8-16(17)25-4/h
    5-9H,1-4H3;
    JGRMMBRYUDVUAI-UHFFFAOYSA-N    		 Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)OC)F)C;
    COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc
    4C; Fc4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)
    c(OC)c4    		 8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline
    6246
    541
    CHEMBL148169
    DB07145
    ZINC000003820969    		 2 C25 H27 N3 O4 InChI=1S/C25H27N3O4/c1-16
    -14-18(21-6-4-5-7-22(21)2
    6-16)15-32-20-10-8-19(9-1
    1-20)25(3)12-13-28(24(25)
    30)17(2)23(29)27-31/h4-11
    ,14,17,31H,12-13,15H2,1-3
    H3,(H,27,29)/t17-,25+/m1/
    s1;
    YDMIPBHQKFOFQW-NSYGIPOTSA-N    		 C[CH](N1CC[C](C)(C1=O)c2ccc(OCc3cc(C)nc4
    ccccc34)cc2)C(=O)NO; Cc1cc(c2ccccc2n1)CO
    c3ccc(cc3)C4(CCN(C4=O)C(C)C(=O)NO)C; C[C
    @@H](N1CC[C@](C)(C1=O)c2ccc(OCc3cc(C)nc4
    ccccc34)cc2)C(=O)NO; Cc1cc(c2ccccc2n1)CO
    c3ccc(cc3)[C@@]4(CCN(C4=O)[C@H](C)C(=O)N
    O)C; O=C(NO)C(N4C(=O)C(c3ccc(OCc1c2ccccc
    2nc(c1)C)cc3)(C)CC4)C    		 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE
    6247
    542
    ZINC000058639045    		 2 C26 H25 F N6 O6 InChI=1S/C26H25FN6O6/c1-2
    8-23-19-24(31-11-30-23)33
    (12-32-19)26-22(37)21(36)
    18(39-26)3-2-8-29-25(38)1
    6-9-14(10-17(34)20(16)35)
    13-4-6-15(27)7-5-13/h2-7,
    9-12,18,21-22,26,34-37H,8
    H2,1H3,(H,29,38)(H,28,30,
    31)/b3-2+/t18-,21-,22-,26
    -/m1/s1;
    NSQDVYXOGVOLPV-WKWRZTKWSA-N    		 CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)
    c4cc(cc(c4O)O)c5ccc(cc5)F)O)O; CNc1ncnc2
    n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c
    4O)c5ccc(F)cc5)[CH](O)[CH]3O; Fc1ccc(cc1
    )c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3
    c(ncnc34)NC)C(O)C5O; CNc1c2c(ncn1)n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)\C=C\CNC(=O
    )c4cc(cc(c4O)O)c5ccc(cc5)F)O)O; CNc1ncnc
    2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(
    cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O    		 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
    6248
    543    		 0 C2 H18 Ca O7 InChI=1/C2H6O.Ca.6H2O/c1-
    2-3;;;;;;;/h3H,2H2,1H3;;6
    *1H2/q;+2;;;;;;/rC2H18CaO
    7/c1-2-10-3(4,5,6,7,8)9/h
    10H,2,4-9H2,1H3/q+2;
    GZQZFTHFKJTPMQ-AAKHSWEKAV    		 CC[OH][Ca+2]([OH2])([OH2])([OH2])([OH2])
    ([OH2])[OH2]; CC[O@@H][Ca+2]([OH2])([OH2
    ])([OH2])([OH2])([OH2])[OH2]; O|[Ca++](|
    O)(|O)(|O)(|O)(|O)|OCC    		 CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED
    6249
    544
    CHEMBL410478    		 5 C31 H30 N2 O5 InChI=1S/C31H30N2O5/c1-21
    (19-29(34)24-9-5-3-6-10-2
    4)32-28(31(35)36)20-23-13
    -15-26(16-14-23)37-18-17-
    27-22(2)38-30(33-27)25-11
    -7-4-8-12-25/h3-16,19,28,
    32H,17-18,20H2,1-2H3,(H,3
    5,36)/b21-19-/t28-/m0/s1;
    GGUVRMBIEPYOKL-WMVCGJOFSA-N    		 Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)C[C@@H]
    (C(=O)O)N/C(=C\C(=O)c4ccccc4)/C; CC(N[CH
    ](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=
    O)=CC(=O)c4ccccc4; CC(/N[C@@H](Cc1ccc(OC
    Cc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=C/C(=O)c
    4ccccc4; Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc
    3)CC(C(=O)O)NC(=CC(=O)c4ccccc4)C; O=C(O)
    C(N/C(=C\C(=O)c1ccccc1)C)Cc4ccc(OCCc2nc(
    oc2C)c3ccccc3)cc4    		 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID;
    GW409544
    6250
    545
    ZINC000014967094    		 1 C21 H33 N3 O9 InChI=1S/C21H33N3O9/c1-2-
    3-8-33-20(30)16(17-18(28)
    21(31,11-25)15(27)10-24(1
    7)32)23-19(29)14(22)9-12-
    4-6-13(26)7-5-12/h4-7,14-
    18,25-28,31-32H,2-3,8-11,
    22H2,1H3,(H,23,29)/t14-,1
    5-,16-,17-,18-,21-/m0/s1;
    IPZUTNGJHRAITA-FULAYSDLSA-N    		 CCCCOC(=O)C(C1C(C(C(CN1O)O)(CO)O)O)NC(=O
    )C(Cc2ccc(cc2)O)N; CCCCOC(=O)[C@@H](NC(=
    O)[C@@H](N)Cc1ccc(O)cc1)[C@H]2[C@H](O)[C
    @](O)(CO)[C@@H](O)CN2O; O=C(OCCCC)C(NC(=
    O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)C
    O; CCCCOC(=O)[C@H]([C@H]1[C@@H]([C@@]([C
    @H](C[N@@]1O)O)(CO)O)O)NC(=O)[C@H](Cc2cc
    c(cc2)O)N; CCCCOC(=O)[CH](NC(=O)[CH](N)C
    c1ccc(O)cc1)[CH]2[CH](O)[C](O)(CO)[CH](O
    )CN2O    		 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER;
    SB-243545
    6251
    546
    CHEMBL1916091
    ZINC000073169602    		 2 C18 H17 N5 O InChI=1S/C18H17N5O/c1-10-
    7-8-19-9-13(10)17-21-12(3
    )16-11(2)20-14-5-6-15(24-
    4)22-18(14)23(16)17/h5-9H
    ,1-4H3;
    VAYNYSLGOOSRMO-UHFFFAOYSA-N    		 Cc1ccncc1c2nc(c3n2c4c(ccc(n4)OC)nc3C)C;
    COc1ccc2nc(C)c3n(c2n1)c(nc3C)c4cnccc4C;
    n2c1c(nc(OC)cc1)n4c(c2C)c(nc4c3c(ccnc3)C
    )C    		 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine
    6252
    547
    CHEMBL392990
    DB07146
    ZINC000023359504    		 1 C25 H26 N4 O InChI=1S/C25H26N4O/c1-3-7
    -19(8-4-1)22-23-21(27-15-
    18-29-16-13-26-14-17-29)1
    1-12-28-25(23)30-24(22)20
    -9-5-2-6-10-20/h1-12,26H,
    13-18H2,(H,27,28);
    QUIQCYFSBGOBKE-UHFFFAOYSA-N    		 n1ccc(c2c1oc(c2c3ccccc3)c4ccccc4)NCCN5CC
    NCC5; C1CN(CCN1)CCNc2ccnc3oc(c4ccccc4)c(
    c5ccccc5)c23; c1ccc(cc1)c2c3c(ccnc3oc2c4
    ccccc4)NCCN5CCNCC5    		 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE;
    FURANOPYRIDINE 8
    6253
    548
    CHEMBL1916132
    ZINC000073157979    		 1 C19 H14 Cl F3 N4 InChI=1S/C19H14ClF3N4/c1-
    9-8-24-5-4-13(9)18-26-11(
    3)17-10(2)25-16-14(20)6-1
    2(19(21,22)23)7-15(16)27(
    17)18/h4-8H,1-3H3;
    SCPJKGGAIWBYON-UHFFFAOYSA-N    		 Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)Cl)C(F)
    (F)F)C; Cc1cnccc1c2nc(C)c3n2c4cc(cc(Cl)c
    4nc3C)C(F)(F)F; FC(F)(F)c4cc3c(nc(c2c(nc
    (c1ccncc1C)n23)C)C)c(Cl)c4    		 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline
    6254
    549
    CHEMBL382863
    ZINC000002576060    		 2 C11 H12 N2 O2 InChI=1S/C11H12N2O2/c1-7(
    2)13-6-12-9-5-8(11(14)15)
    3-4-10(9)13/h3-7H,1-2H3,(
    H,14,15);
    SQIQIYYPWAELAC-UHFFFAOYSA-N    		 CC(C)n1cnc2c1ccc(c2)C(=O)O; CC(C)n1cnc2c
    c(ccc12)C(O)=O; C(n2c1ccc(C(O)=O)cc1nc2)
    (C)C    		 1-(propan-2-yl)-1H-benzimidazole-5-carboxylic acid
    6255
    54B    		 2 C26 H26 F3 N9 O3 S InChI=1S/C26H26F3N9O3S/c1
    -3-30-24(39)34-20-7-17(23
    -33-19(12-42-23)26(27,28)
    29)18(9-31-20)16-6-13(22-
    35-36-25(40)41-22)8-32-21
    (16)38-14-4-5-15(38)11-37
    (2)10-14/h6-9,12,14-15H,3
    -5,10-11H2,1-2H3,(H,36,40
    )(H2,30,31,34,39)/t14-,15
    +;
    IDALGTCHRLCQSK-GASCZTMLSA-N    		 CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2N3C4CCC3CN(
    C4)C)C5=NNC(=O)O5)c6nc(cs6)C(F)(F)F; CCN
    C(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(
    cnc3N4[C@H]5CC[C@@H]4CN(C)C5)C6=NNC(=O)O
    6; CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1
    )c3cc(cnc3N4[CH]5CC[CH]4CN(C)C5)C6=NNC(=
    O)O6; CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2N3[C@
    @H]4CC[C@H]3CN(C4)C)C5=NNC(=O)O5)c6nc(cs
    6)C(F)(F)F    		 1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
    6256
    54C
    ZINC000198844489    		 0 C16 H20 N2 O4 InChI=1S/C16H20N2O4/c1-16
    (2,12-8-22-12)18-7-10(14(
    19)13(17)15(20)21)9-5-3-4
    -6-11(9)18/h3-7,12-14,19H
    ,8,17H2,1-2H3,(H,20,21)/t
    12-,13-,14+/m0/s1;
    RPWCRDPTKUYOFA-MELADBBJSA-N    		 CC(C)([C@@H]1CO1)n2cc(c3c2cccc3)[C@H]([C
    @@H](C(=O)O)N)O; C(C(=O)O)(N)C(c1cn(c2c1
    cccc2)C(C)(C)C3CO3)O; CC(C)([C@@H]1CO1)n
    2cc([C@@H](O)[C@H](N)C(O)=O)c3ccccc23; C
    C(C)([CH]1CO1)n2cc([CH](O)[CH](N)C(O)=O)
    c3ccccc23; CC(C)(C1CO1)n2cc(c3c2cccc3)C(
    C(C(=O)O)N)O    		 (betaR)-beta-hydroxy-1-{2-[(2R)-oxiran-2-yl]propan-2-yl}-L-tryptophan
    6257
    54D
    ZINC000000153666    		 1 C6 H6 O2 S InChI=1S/C6H6O2S/c1-8-6(7
    )5-3-2-4-9-5/h2-4H,1H3;
    PGBFYLVIMDQYMS-UHFFFAOYSA-N    		 O=C(OC)c1sccc1; COC(=O)c1sccc1; COC(=O)c
    1cccs1    		 methyl thiophene-2-carboxylate
    6258
    54E
    CHEMBL4117419
    ZINC000236223379    		 4 C13 H12 Cl N InChI=1S/C13H12ClN/c14-13
    -8-10(9-15)6-7-12(13)11-4
    -2-1-3-5-11/h1-8H,9,15H2;
    CUCWYGFPAKDUOM-UHFFFAOYSA-N    		 NCc1ccc(c(Cl)c1)c2ccccc2; c1ccc(cc1)c2cc
    c(cc2Cl)CN; Clc1cc(ccc1c2ccccc2)CN    		 1-(2-chlorobiphenyl-4-yl)methanamine
    6259
    54F
    ZINC000012370416    		 5 C11 H10 N2 O InChI=1S/C11H10N2O/c12-9-
    4-3-5-10(8-9)14-11-6-1-2-
    7-13-11/h1-8H,12H2;
    CLQMOPKXIBQKKG-UHFFFAOYSA-N    		 c1ccnc(c1)Oc2cccc(c2)N; O(c1cc(N)ccc1)c2
    ncccc2; Nc1cccc(Oc2ccccn2)c1    		 3-(pyridin-2-yloxy)aniline
    6260
    54G
    CHEMBL1161012
    ZINC000000388280    		 8 C8 H8 O3 InChI=1S/C8H8O3/c1-5-2-3-
    7(9)6(4-5)8(10)11/h2-4,9H
    ,1H3,(H,10,11);
    DLGBEGBHXSAQOC-UHFFFAOYSA-N    		 c1cc(c(cc1C)C(O)=O)O; Cc1ccc(c(c1)C(=O)O
    )O; Cc1ccc(O)c(c1)C(O)=O    		 2-hydroxy-5-methylbenzoic acid
    6261
    54H
    ZINC000058661016    		 2 C15 H23 N7 O7 S InChI=1S/C15H23N7O7S/c1-6
    (2)8(16)14(25)21-30(26,27
    )28-3-7-10(23)11(24)15(29
    -7)22-5-20-9-12(17)18-4-1
    9-13(9)22/h4-8,10-11,15,2
    3-24H,3,16H2,1-2H3,(H,21,
    25)(H2,17,18,19)/t7-,8-,1
    0-,11-,15-/m1/s1;
    TXCZGHBHNXNXMA-FGOODDOWSA-N    		 CC(C)[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; C
    C(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3
    c2ncnc3N)O)O)N; CC(C)[C@@H](N)C(=O)N[S](
    =O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; O=C(NS(=O)(=O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C; CC(C)[
    CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH]
    (O)[CH]1O)n2cnc3c(N)ncnc23    		 5'-O-(D-valylsulfamoyl)adenosine;
    5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine
    6262
    54I    		 4 C3 H5 N O3 InChI=1S/C3H5NO3/c5-3(6)1
    -2-4-7/h2,7H,1H2,(H,5,6)/
    b4-2+;
    XTKKYEXSKPSWOJ-DUXPYHPUSA-N    		 O\N=C\CC(O)=O; C(/C=N/O)C(=O)O; O=C(O)C\
    C=N\O; ON=CCC(O)=O; C(C=NO)C(=O)O    		 (3E)-3-(hydroxyimino)propanoic acid
    6263
    54J
    CHEMBL4212692
    ZINC000203428187    		 1 C28 H33 F2 N7 O2 S InChI=1S/C28H33F2N7O2S/c1
    -4-14-40(38,39)34-23-7-6-
    22(29)28(26(23)30)37-17-2
    1(19-15-31-18-32-16-19)27
    -24(37)8-9-25(33-27)35(3)
    20-10-12-36(5-2)13-11-20/
    h6-9,15-18,20,34H,4-5,10-
    14H2,1-3H3;
    AEJACXAFHXBVHF-UHFFFAOYSA-N    		 CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3
    )N(C)C4CCN(CC4)CC)c5cncnc5)F; N1(CCC(CC1
    )N(C)c5ccc3c(c(cn3c2c(c(ccc2F)NS(=O)(=O)
    CCC)F)c4cncnc4)n5)CC; CCC[S](=O)(=O)Nc1c
    cc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CC
    N(CC)CC5)c1F    		 N-(3-{5-[(1-ethylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
    6264
    54K
    ZINC000089203276    		 0 C7 H8 N4 InChI=1S/C7H8N4/c1-4-2-9-
    7(8)6-5(4)10-3-11-6/h2-3H
    ,1H3,(H2,8,9)(H,10,11);
    VUSDRZRNZRBERR-UHFFFAOYSA-N    		 Cc1cnc(c2c1nc[nH]2)N; n1c(c2c(c(c1)C)ncn
    2)N; Cc1cnc(N)c2[nH]cnc12    		 7-methyl-3H-imidazo[4,5-c]pyridin-4-amine;
    3-deaza-3-methyladenine
    6265
    54L
    ZINC000002034206    		 0 C5 H6 O2 InChI=1S/C5H6O2/c1-2-3-4-
    5(6)7/h1H,3-4H2,(H,6,7);
    MLBYLEUJXUBIJJ-UHFFFAOYSA-N    		 OC(=O)CCC#C; C(CCC#C)(=O)O; C#CCCC(=O)O pent-4-ynoic acid
    6266
    54M
    ZINC000095921321    		 1 C21 H20 N4 O InChI=1S/C21H20N4O/c1-26-
    19-7-5-17(6-8-19)21(10-9-
    20(22)25-21)18-4-2-3-15(1
    1-18)16-12-23-14-24-13-16
    /h2-8,11-14H,9-10H2,1H3,(
    H2,22,25)/t21-/m1/s1;
    MLDNPVIFXVSEGX-OAQYLSRUSA-N    		 COc1ccc(cc1)[C]2(CCC(=N2)N)c3cccc(c3)c4c
    ncnc4; O(c1ccc(cc1)C2(N=C(N)CC2)c3cc(ccc
    3)c4cncnc4)C; COc1ccc(cc1)[C@]2(CCC(=N2)
    N)c3cccc(c3)c4cncnc4; COc1ccc(cc1)C2(CCC
    (=N2)N)c3cccc(c3)c4cncnc4    		 (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine
    6267
    54N
    CHEMBL4863385    		 1 C25 H25 F N6 O2 InChI=1S/C25H25FN6O2/c1-1
    4-16(5-4-15(30-14)13-32(2
    )3)19-11-28-24(20-12-29-3
    1-25(33)23(19)20)27-10-18
    -17-8-9-34-22(17)7-6-21(1
    8)26/h4-7,11-12H,8-10,13H
    2,1-3H3,(H,27,28)(H,31,33
    );
    TZPONVRYLBDEBM-UHFFFAOYSA-N    		 CN(C)Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCC
    c34)c5C=NNC(=O)c25; Cc1c(ccc(n1)CN(C)C)c
    2cnc(c3c2C(=O)NN=C3)NCc4c(ccc5c4CCO5)F    		 8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
    6268
    54O
    CHEMBL1207163
    ZINC000001736719    		 1 C3 H8 O4 S InChI=1S/C3H8O4S/c4-2-1-3
    -8(5,6)7/h4H,1-3H2,(H,5,6
    ,7);
    WQPMYSHJKXVTME-UHFFFAOYSA-N    		 C(CS(=O)(O)=O)CO; C(CO)CS(=O)(=O)O; OCCC
    [S](O)(=O)=O    		 3-hydroxypropane-1-sulfonic acid
    6269
    54P
    CHEMBL4117150    		 2 C16 H18 Cl N O InChI=1S/C16H18ClNO/c17-1
    6-11-13(12-18-9-4-10-19)7
    -8-15(16)14-5-2-1-3-6-14/
    h1-3,5-8,11,18-19H,4,9-10
    ,12H2;
    LRAJXJVLEJVQIE-UHFFFAOYSA-N    		 C(NCc1cc(Cl)c(cc1)c2ccccc2)CCO; c1ccc(cc
    1)c2ccc(cc2Cl)CNCCCO; OCCCNCc1ccc(c(Cl)c
    1)c2ccccc2    		 3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol
    6270
    54Q
    CHEMBL1276314
    ZINC000003943078    		 2 C17 H18 N4 O6 InChI=1S/C17H18N4O6/c1-8-
    7-20-12-4-3-11(21(25)26)5
    -10(12)6-17(13(20)9(2)27-
    8)14(22)18-16(24)19-15(17
    )23/h3-5,8-9,13H,6-7H2,1-
    2H3,(H2,18,19,22,23,24)/t
    8-,9+,13-/m1/s1;
    DJZPHYIXNUOVJU-VYUIOLGVSA-N    		 C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc(ccc24)[
    N+]([O-])=O)C(=O)NC(=O)NC3=O; C[C@@H]1CN
    2c3ccc(cc3CC4([C@H]2[C@@H](O1)C)C(=O)NC(
    =O)NC4=O)[N+](=O)[O-]; O=[N+](c1ccc2c(c1
    )CC4(C3N2CC(C)OC3C)C(=O)NC(NC4=O)=O)[O-]
    ; CC1CN2c3ccc(cc3CC4(C2C(O1)C)C(=O)NC(=O
    )NC4=O)[N+](=O)[O-]; C[C@@H]1CN2[C@H]([C
    @H](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=
    O)NC(=O)NC3=O    		 (2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
    6271
    54R
    CHEMBL4117552    		 6 C18 H21 Cl N2 O InChI=1S/C18H21ClN2O/c1-1
    4(22)21-11-5-10-20-13-15-
    8-9-17(18(19)12-15)16-6-3
    -2-4-7-16/h2-4,6-9,12,20H
    ,5,10-11,13H2,1H3,(H,21,2
    2);
    YKOOMRAFJFSHPY-UHFFFAOYSA-N    		 CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2; CC(=
    O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2; C(C)(NCC
    CNCc1ccc(c(c1)Cl)c2ccccc2)=O    		 N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide
    6272
    54S
    CHEMBL4070389
    ZINC000584905143    		 3 C26 H26 Cl N3 O4 InChI=1S/C26H26ClN3O4/c27
    -23-15-18(9-10-22(23)19-5
    -2-1-3-6-19)17-28-13-11-2
    4(31)29-14-12-25(32)30-21
    -8-4-7-20(16-21)26(33)34/
    h1-10,15-16,28H,11-14,17H
    2,(H,29,31)(H,30,32)(H,33
    ,34);
    NZDQDPKZQDWCOF-UHFFFAOYSA-N    		 C(CC(NCCC(Nc1cc(ccc1)C(O)=O)=O)=O)NCc2cc
    c(c(c2)Cl)c3ccccc3; c1ccc(cc1)c2ccc(cc2C
    l)CNCCC(=O)NCCC(=O)Nc3cccc(c3)C(=O)O; OC
    (=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)
    c2)c3ccccc3)c1    		 N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide
    6273
    54T
    CHEMBL97643
    ZINC000016989831    		 2 C7 H5 Cl N2 S InChI=1S/C7H5ClN2S/c8-4-1
    -2-5-6(3-4)11-7(9)10-5/h1
    -3H,(H2,9,10);
    VMNXKIDUTPOHPO-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)sc(n2)N; Nc1sc2cc(Cl)ccc2n1
    ; n2c1c(cc(cc1)Cl)sc2N    		 6-chloro-1,3-benzothiazol-2-amine
    6274
    54U
    CHEMBL202608
    ZINC000000105363    		 0 C12 H16 N2 O2 InChI=1S/C12H16N2O2/c1-10
    (15)13-6-8-14(9-7-13)11-2
    -4-12(16)5-3-11/h2-5,16H,
    6-9H2,1H3;
    AGVNLFCRZULMKK-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc(cc2)O; CC(=O)N1CCN
    (CC1)c2ccc(O)cc2; c2c(N1CCN(C(C)=O)CC1)c
    cc(c2)O    		 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
    6275
    54V
    ZINC000020230861    		 1 C14 H20 N2 O2 InChI=1S/C14H20N2O2/c1-15
    -7-9-16(10-8-15)11-12-3-5
    -13(6-4-12)14(17)18-2/h3-
    6H,7-11H2,1-2H3;
    MEYCYFIWDAQKQK-UHFFFAOYSA-N    		 N1(CCN(CC1)C)Cc2ccc(cc2)C(=O)OC; COC(=O)
    c1ccc(CN2CCN(C)CC2)cc1; CN1CCN(CC1)Cc2cc
    c(cc2)C(=O)OC    		 methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
    6276
    54W
    CHEMBL99827
    ZINC000000163574    		 5 C10 H13 N O InChI=1S/C10H13NO/c1-9(12
    )11-8-7-10-5-3-2-4-6-10/h
    2-6H,7-8H2,1H3,(H,11,12);
    MODKMHXGCGKTLE-UHFFFAOYSA-N    		 c1(ccccc1)CCNC(=O)C; CC(=O)NCCc1ccccc1 N-(2-phenylethyl)acetamide
    6277
    54X
    CHEMBL559696
    ZINC000018125083    		 2 C10 H6 N2 O S2 InChI=1S/C10H6N2OS2/c13-9
    -8-6(7-2-1-3-14-7)4-15-10
    (8)12-5-11-9/h1-5H,(H,11,
    12,13);
    LFUBTAOTPHKKOS-UHFFFAOYSA-N    		 O=C1N=CNc2scc(c3sccc3)c12; c1cc(sc1)c2cs
    c3c2C(=O)N=CN3; O=C1N=CNc2scc(c12)c3cccs
    3    		 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one
    6278
    54Y
    ZINC000013466607    		 2 C6 H8 Cl N3 O InChI=1S/C6H8ClN3O/c1-8-6
    (11)4-3-9-10(2)5(4)7/h3H,
    1-2H3,(H,8,11);
    GWOXCPZAAJXFDL-UHFFFAOYSA-N    		 n1n(C)c(c(C(=O)NC)c1)Cl; CNC(=O)c1cnn(c1
    Cl)C; CNC(=O)c1cnn(C)c1Cl    		 5-chloro-N,1-dimethyl-1H-pyrazole-4-carboxamide
    6279
    54Z
    ZINC000044248915    		 1 C8 H7 Cl F3 N O InChI=1S/C8H7ClF3NO/c9-6-
    3-5(4-13)1-2-7(6)14-8(10,
    11)12/h1-3H,4,13H2;
    OVFDZNSGNUXERC-UHFFFAOYSA-N    		 c1(Cl)cc(ccc1OC(F)(F)F)CN; c1cc(c(cc1CN)
    Cl)OC(F)(F)F; NCc1ccc(OC(F)(F)F)c(Cl)c1    		 1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine
    6280
    550
    CHEMBL410462
    DB07147
    ZINC000029135377    		 1 C24 H24 N2 O5 InChI=1S/C24H24N2O5/c1-15
    -11-17(19-5-3-4-6-21(19)2
    5-15)14-31-18-9-7-16(8-10
    -18)12-24(23(28)30-2)13-2
    0(24)22(27)26-29/h3-11,20
    ,29H,12-14H2,1-2H3,(H,26,
    27)/t20-,24+/m1/s1;
    HJWMYFBKJRVWJY-YKSBVNFPSA-N    		 COC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCc3
    cc(C)nc4ccccc34)cc2; COC(=O)[C]1(C[CH]1C
    (=O)NO)Cc2ccc(OCc3cc(C)nc4ccccc34)cc2; C
    c1cc(c2ccccc2n1)COc3ccc(cc3)C[C@@]4(C[C@
    @H]4C(=O)NO)C(=O)OC; O=C(NO)C1CC1(C(=O)O
    C)Cc4ccc(OCc2c3ccccc3nc(c2)C)cc4; Cc1cc(
    c2ccccc2n1)COc3ccc(cc3)CC4(CC4C(=O)NO)C(
    =O)OC    		 methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate
    6281
    551
    CHEMBL4117028
    ZINC000584905140    		 10 C20 H23 Cl N2 O3 InChI=1S/C20H23ClN2O3/c1-
    26-20(25)13-19(24)23-11-5
    -10-22-14-15-8-9-17(18(21
    )12-15)16-6-3-2-4-7-16/h2
    -4,6-9,12,22H,5,10-11,13-
    14H2,1H3,(H,23,24);
    MTDVIYKGVPWNHL-UHFFFAOYSA-N    		 COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc
    2; COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2cc
    ccc2; C(=O)(CC(=O)NCCCNCc1cc(c(cc1)c2ccc
    cc2)Cl)OC    		 methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
    6282
    552
    DB07148
    ZINC000039125249    		 1 C19 H17 Cl F N3 O3 InChI=1S/C19H17ClFN3O3/c2
    0-16-14-7-8-15(18(25)23-9
    -1-2-10-23)24(14)19(26)17
    (22-16)27-11-12-3-5-13(21
    )6-4-12/h3-8,15H,1-2,9-11
    H2/t15-/m0/s1;
    HPAFVLDARQIHPU-HNNXBMFYSA-N    		 Fc1ccc(COC2=NC(=C3C=C[CH](N3C2=O)C(=O)N4
    CCCC4)Cl)cc1; Fc1ccc(COC2=NC(=C3C=C[C@H]
    (N3C2=O)C(=O)N4CCCC4)Cl)cc1; c1cc(ccc1CO
    C2=NC(=C3C=CC(N3C2=O)C(=O)N4CCCC4)Cl)F;
    Fc1ccc(cc1)COC3=NC(Cl)=C2C=CC(N2C3=O)C(=
    O)N4CCCC4; c1cc(ccc1COC2=NC(=C3C=C[C@H](
    N3C2=O)C(=O)N4CCCC4)Cl)F    		 (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
    6283
    553
    CHEMBL524266
    DB07149
    ZINC000039144346    		 2 C13 H14 F N5 O InChI=1S/C13H14FN5O/c14-3
    -1-7-6-17-12(20)8-5-10(18
    -11(7)8)9-2-4-16-13(15)19
    -9/h2,4-5,7,18H,1,3,6H2,(
    H,17,20)(H2,15,16,19)/t7-
    /m0/s1;
    LCBAQTCTQXHTJG-ZETCQYMHSA-N    		 Nc1nccc(n1)c2[nH]c3[C@@H](CCF)CNC(=O)c3c
    2; c1cnc(nc1c2cc3c([nH]2)C(CNC3=O)CCF)N;
    O=C2c1cc(nc1C(CN2)CCF)c3nc(ncc3)N; Nc1n
    ccc(n1)c2[nH]c3[CH](CCF)CNC(=O)c3c2; c1c
    nc(nc1c2cc3c([nH]2)[C@H](CNC3=O)CCF)N    		 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
    6284
    554
    ZINC000005134109    		 2 C12 H20 N2 O7 InChI=1S/C12H20N2O7/c15-9
    (12(20)21)1-4-13-7(10(16)
    17)2-5-14-6-3-8(14)11(18)
    19/h7-9,13,15H,1-6H2,(H,1
    6,17)(H,18,19)(H,20,21)/t
    7-,8-,9-/m0/s1;
    CUZKLRTTYZOCSD-CIUDSAMLSA-N    		 C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C
    @@H](C(=O)O)O; C1CN(C1C(=O)O)CCC(C(=O)O)
    NCCC(C(=O)O)O; O[C@@H](CCN[C@@H](CCN1CC[
    C@H]1C(O)=O)C(O)=O)C(O)=O; O[CH](CCN[CH]
    (CCN1CC[CH]1C(O)=O)C(O)=O)C(O)=O    		 (2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
    6285
    555
    CHEMBL395308
    DB07150
    ZINC000016052260    		 2 C17 H13 N O2 InChI=1S/C17H13NO2/c19-14
    -8-5-12(6-9-14)16-10-7-13
    (11-18-20)15-3-1-2-4-17(1
    5)16/h1-11,19-20H/b18-11+;
    VYQQTWUZKPWPRL-WOJGMQOQSA-N    		 O/N=C/c1ccc(c2ccc(O)cc2)c3ccccc13; ON=Cc
    1ccc(c2ccc(O)cc2)c3ccccc13; Oc3ccc(c1ccc
    (\C=N\O)c2c1cccc2)cc3; c1ccc2c(c1)c(ccc2
    c3ccc(cc3)O)\C=N\O; c1ccc2c(c1)c(ccc2c3c
    cc(cc3)O)C=NO    		 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
    6286
    556
    ZINC000000388812    		 1 C10 H10 N2 S InChI=1S/C10H10N2S/c1-4-1
    0-11-7-8(12(10)5-1)9-3-2-
    6-13-9/h2-3,6-7H,1,4-5H2;
    LYZIBEKPTIUDDV-UHFFFAOYSA-N    		 C1Cn2c(C1)ncc2c3sccc3; c1cc(sc1)c2cnc3n2
    CCC3; n1cc(n2c1CCC2)c3sccc3    		 3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
    6287
    557
    ZINC000058633608    		 1 C17 H22 F3 N3 O3 S InChI=1S/C17H22F3N3O3S/c1
    -11(2)27(25,26)21-8-12(3)
    13-4-6-15(7-5-13)23-9-14(
    10-24)16(22-23)17(18,19)2
    0/h4-7,9,11-12,21,24H,8,1
    0H2,1-3H3/t12-/m1/s1;
    JXMBLTBPIRRCAZ-GFCCVEGCSA-N    		 CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)n2cc(c(n2)
    C(F)(F)F)CO; CC(C)[S](=O)(=O)NC[C@@H](C)
    c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F; C[C@H](
    CNS(=O)(=O)C(C)C)c1ccc(cc1)n2cc(c(n2)C(F
    )(F)F)CO; O=S(=O)(NCC(c1ccc(cc1)n2nc(c(c
    2)CO)C(F)(F)F)C)C(C)C; CC(C)[S](=O)(=O)N
    C[CH](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F    		 N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide;
    (R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)propyl)propane-2-sulfonamide
    6288
    558
    CHEMBL4780530
    ZINC000142489941    		 2 C23 H21 Cl N6 InChI=1S/C23H21ClN6/c1-14
    -13-29(19-7-5-18(24)6-8-1
    9)21-11-16(17-4-10-22(25)
    26-12-17)3-9-20(21)30-15(
    2)27-28-23(14)30/h3-12,14
    H,13H2,1-2H3,(H2,25,26)/t
    14-/m1/s1;
    SBRJLPKKZHHGCO-CQSZACIVSA-N    		 Cc1nnc2n1-c3ccc(cc3N(CC2C)c4ccc(cc4)Cl)c
    5ccc(nc5)N; Cc1nnc2n1-c3ccc(cc3N(C[C@H]2
    C)c4ccc(cc4)Cl)c5ccc(nc5)N; c1cc(N)ncc1c
    3cc2N(CC(c4n(c2cc3)c(C)nn4)C)c5ccc(Cl)cc
    5; C[CH]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)
    nnc14)c5ccc(N)nc5; C[C@@H]1CN(c2ccc(Cl)c
    c2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5    		 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine
    6289
    559
    CHEMBL4785419
    ZINC000142490156    		 2 C23 H21 Cl N6 InChI=1S/C23H21ClN6/c1-14
    -13-29(19-7-5-18(24)6-8-1
    9)21-11-16(17-4-10-22(25)
    26-12-17)3-9-20(21)30-15(
    2)27-28-23(14)30/h3-12,14
    H,13H2,1-2H3,(H2,25,26)/t
    14-/m0/s1;
    SBRJLPKKZHHGCO-AWEZNQCLSA-N    		 Cc1nnc2n1-c3ccc(cc3N(CC2C)c4ccc(cc4)Cl)c
    5ccc(nc5)N; c1c(cnc(c1)N)c2ccc3c(c2)N(CC
    (c4n3c(C)nn4)C)c5ccc(cc5)Cl; C[CH]1CN(c2
    ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)
    nc5; C[C@H]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c
    (C)nnc14)c5ccc(N)nc5; Cc1nnc2n1-c3ccc(cc
    3N(C[C@@H]2C)c4ccc(cc4)Cl)c5ccc(nc5)N    		 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine
    6290
    55A
    ZINC000098208505    		 2 C30 H42 N4 O5 S2 InChI=1S/C30H42N4O5S2/c1-
    6-21(4)17-34(41(38,39)24-
    12-13-25-29(16-24)40-19-3
    1-25)18-28(36)26(15-23-10
    -8-7-9-11-23)33-30(37)27(
    14-20(2)3)32-22(5)35/h7-1
    3,16,19-21,26-28,36H,6,14
    -15,17-18H2,1-5H3,(H,32,3
    5)(H,33,37)/t21-,26-,27-,
    28+/m0/s1;
    DTBCRFWBLISCCS-WNQFUHBBSA-N    		 CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)
    NC(=O)[C@H](CC(C)C)NC(=O)C)O)S(=O)(=O)c2
    ccc3c(c2)scn3; CC[CH](C)CN(C[CH](O)[CH](
    Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(C)=O)[S](
    =O)(=O)c2ccc3ncsc3c2; CC[C@H](C)CN(C[C@@
    H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)
    NC(C)=O)[S](=O)(=O)c2ccc3ncsc3c2; CCC(C)
    CN(CC(C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C
    )O)S(=O)(=O)c2ccc3c(c2)scn3; O=C(NC(C(=O
    )NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2
    ccc3ncsc3c2)CC(C)C)C    		 N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-leucinamide
    6291
    55B
    CHEMBL1800816
    ZINC000012418399    		 21 C11 H14 O4 InChI=1S/C11H14O4/c1-14-9
    -6-8(4-3-5-12)7-10(15-2)1
    1(9)13/h3-4,6-7,12-13H,5H
    2,1-2H3/b4-3+;
    LZFOPEXOUVTGJS-ONEGZZNKSA-N    		 COc1cc(cc(c1O)OC)/C=C/CO; COc1cc(\C=C\CO
    )cc(OC)c1O; COc1cc(cc(c1O)OC)\C=C\CO; CO
    c1cc(cc(c1O)OC)C=CCO; COc1cc(C=CCO)cc(OC
    )c1O    		 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol;
    Sinapyl alcohol;
    sinapoyl alcohol
    6292
    55C
    CHEMBL27323
    ZINC000013488964    		 2 C21 H17 N O3 InChI=1S/C21H17NO3/c1-14(
    16-11-10-15-6-2-3-7-17(15
    )13-16)12-20(23)22-19-9-5
    -4-8-18(19)21(24)25/h2-13
    H,1H3,(H,22,23)(H,24,25)/
    b14-12+;
    PGFQXGLPJUCTOI-WYMLVPIESA-N    		 CC(=CC(=O)Nc1ccccc1C(=O)O)c2ccc3ccccc3c2
    ; C/C(=C\C(=O)Nc1ccccc1C(=O)O)/c2ccc3ccc
    cc3c2; CC(=CC(=O)Nc1ccccc1C(O)=O)c2ccc3c
    cccc3c2; c31ccccc1cc(\C(=C\C(Nc2ccccc2C(
    O)=O)=O)C)cc3; C\C(=C/C(=O)Nc1ccccc1C(O)
    =O)c2ccc3ccccc3c2    		 2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid;
    BIBR 1532
    6293
    55D
    CHEMBL3759276
    ZINC000004275768    		 2 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c1-2-
    3-7(12)11-9-6(8(10)13)4-5
    -14-9/h4-5H,2-3H2,1H3,(H2
    ,10,13)(H,11,12);
    QFUOJZBSCYPNSJ-UHFFFAOYSA-N    		 CCCC(=O)Nc1c(ccs1)C(=O)N; CCCC(=O)Nc1scc
    c1C(N)=O; O=C(CCC)Nc1sccc1C(N)=O    		 2-(butanoylamino)thiophene-3-carboxamide
    6294
    55E
    DB07151
    ZINC000039122795    		 3 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-11
    -9-13(7-8-16(11)20)15-10-
    14(18-17(21)19-15)12-5-3-
    2-4-6-12/h2-9,20H,10H2,1H
    3;
    AZXKZZMGLACNIJ-UHFFFAOYSA-N    		 Cc1cc(ccc1O)C2=NC(=O)N=C(C2)c3ccccc3; O=
    C2N=C(c1ccccc1)CC(=N2)c3ccc(O)c(c3)C    		 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one
    6295
    55F
    CHEMBL519939
    DB07152
    ZINC000039716195    		 5 C19 H15 F N6 O InChI=1S/C19H15FN6O/c1-10
    -13(20)4-6-15(23-10)18-17
    (25-19(26-18)24-11(2)27)1
    2-3-5-14-16(9-12)22-8-7-2
    1-14/h3-9H,1-2H3,(H2,24,2
    5,26,27);
    TYPILNNEZPSNTI-UHFFFAOYSA-N    		 Cc1c(ccc(n1)c2c([nH]c(n2)NC(=O)C)c3ccc4c
    (c3)nccn4)F; O=C(Nc3nc(c(c2cc1nccnc1cc2)
    n3)c4nc(c(F)cc4)C)C; CC(=O)Nc1[nH]c(c2cc
    c3nccnc3c2)c(n1)c4ccc(F)c(C)n4    		 N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide
    6296
    55G
    CHEMBL3759862
    ZINC000263620471    		 1 C20 H13 N5 O S InChI=1S/C20H13N5OS/c26-1
    6-9-14(12-5-2-1-3-6-12)17
    -18(24-25-19(17)23-16)15-
    11-22-20(27-15)13-7-4-8-2
    1-10-13/h1-11H,(H2,23,24,
    25,26);
    GPTXKTBHBIQZEL-UHFFFAOYSA-N    		 O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C(=C1)
    c5ccccc5; c1ccc(cc1)C2=CC(=O)Nc3c2c([nH]
    n3)c4cnc(s4)c5cccnc5; O=C1Nc5c(C(=C1)c2c
    cccc2)c(c3cnc(s3)c4cnccc4)nn5    		 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
    6297
    55H
    CHEMBL3759063
    ZINC000263620587    		 1 C14 H9 N5 O S InChI=1S/C14H9N5OS/c20-11
    -4-3-9-12(18-19-13(9)17-1
    1)10-7-16-14(21-10)8-2-1-
    5-15-6-8/h1-7H,(H2,17,18,
    19,20);
    JCIZDZAGSUATFA-UHFFFAOYSA-N    		 O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C=C1;
    c1cc(cnc1)c2ncc(s2)c3c4c(n[nH]3)NC(=O)C=
    C4; O=C1Nc4c(C=C1)c(c3sc(c2cnccc2)nc3)nn
    4    		 3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
    6298
    55I
    ZINC000002149429    		 0 C10 H10 F3 N O2 InChI=1S/C10H10F3NO2/c11-
    10(12,13)7-3-1-6(2-4-7)5-
    8(14)9(15)16/h1-4,8H,5,14
    H2,(H,15,16)/t8-/m0/s1;
    CRFFPDBJLGAGQL-QMMMGPOBSA-N    		 N[C@@H](Cc1ccc(cc1)C(F)(F)F)C(O)=O; N[CH
    ](Cc1ccc(cc1)C(F)(F)F)C(O)=O; FC(F)(F)c1
    ccc(CC(N)C(=O)O)cc1; c1cc(ccc1CC(C(=O)O)
    N)C(F)(F)F; c1cc(ccc1C[C@@H](C(=O)O)N)C(
    F)(F)F    		 4-(trifluoromethyl)-L-phenylalanine
    6299
    55J
    CHEMBL558752
    DB05984
    ZINC000018710085    		 2 C24 H16 F6 N6 O InChI=1S/C24H16F6N6O/c1-3
    6-19-7-6-15(10-17(19)34-2
    2(36)33-14-4-2-13(3-5-14)
    23(25,26)27)37-16-8-9-31-
    18(11-16)21-32-12-20(35-2
    1)24(28,29)30/h2-12H,1H3,
    (H,32,35)(H,33,34);
    YABJJWZLRMPFSI-UHFFFAOYSA-N    		 c25nc(Nc1ccc(cc1)C(F)(F)F)n(c2ccc(Oc4cc(
    c3ncc(n3)C(F)(F)F)ncc4)c5)C; Cn1c2ccc(cc
    2nc1Nc3ccc(cc3)C(F)(F)F)Oc4ccnc(c4)c5[nH
    ]c(cn5)C(F)(F)F; Cn1c(Nc2ccc(cc2)C(F)(F)
    F)nc3cc(Oc4ccnc(c4)c5[nH]c(cn5)C(F)(F)F)
    ccc13    		 1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine
    6300
    55K
    CHEMBL3780462
    ZINC000263620949    		 1 C20 H22 N2 O5 S InChI=1S/C20H22N2O5S/c1-2
    -22-15-8-9-16(13-6-5-7-14
    (17(13)15)18(22)23)28(26,
    27)21-12-20(19(24)25)10-3
    -4-11-20/h5-9,21H,2-4,10-
    12H2,1H3,(H,24,25);
    QRVNUWSLHXSXMK-UHFFFAOYSA-N    		 CCN1C(=O)c2cccc3c2c1ccc3[S](=O)(=O)NCC4(
    CCCC4)C(O)=O; CCN1c2ccc(c3c2c(ccc3)C1=O)
    S(=O)(=O)NCC4(CCCC4)C(=O)O; C1C(CCC1)(C(
    O)=O)CNS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)C
    C)=O    		 1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid
    6301
    55L
    CHEMBL4099825
    ZINC000584905129    		 1 C30 H31 Cl N4 O10 InChI=1S/C30H31ClN4O10/c3
    1-20-3-1-2-18(12-20)16-4-
    6-17(7-5-16)24-15-21(45-3
    5-24)13-19(14-27(40)41)29
    (43)34-23(9-11-26(38)39)3
    0(44)33-22(28(32)42)8-10-
    25(36)37/h1-7,12,15,19,22
    -23H,8-11,13-14H2,(H2,32,
    42)(H,33,44)(H,34,43)(H,3
    6,37)(H,38,39)(H,40,41)/t
    19-,22+,23+/m1/s1;
    IXVAVGNSYYZTEW-OIBXWCBGSA-N    		 c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CC(CC(=
    O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(
    =O)N; NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC
    (O)=O)NC(=O)[CH](CC(O)=O)Cc1onc(c1)c2ccc
    (cc2)c3cccc(Cl)c3; NC(=O)[C@H](CCC(O)=O)
    NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(O)=
    O)Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3; O=C(
    O)CCC(C(=O)N)NC(=O)C(CCC(O)=O)NC(=O)C(Cc
    1onc(c1)c2ccc(cc2)c3cccc(c3)Cl)CC(O)=O;
    c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)C[C@H](
    CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@
    H](CCC(=O)O)C(=O)N    		 (R)-4-(((S)-1-(((S)-1-amino-4-carboxy-1-oxobutan-2-yl)amino)-4-carboxy-1-oxobutan-2-yl)amino)-3-((3-(3'-chloro-[1,1'-biphenyl]-4-yl)isoxazol-5-yl)methyl)-4-oxobutanoate
    6302
    55M
    CHEMBL3622208
    ZINC000263620857    		 1 C20 H21 N3 O4 S InChI=1S/C20H21N3O4S/c1-1
    1(13-7-18(24)21-9-13)27-2
    0-19-15(22-10-28-19)8-14(
    23-20)12-4-5-16(25-2)17(6
    -12)26-3/h4-6,8,10-11,13H
    ,7,9H2,1-3H3,(H,21,24)/t1
    1-,13-/m1/s1;
    OTUKQYFHRKKGEI-DGCLKSJQSA-N    		 C[C@H]([C@@H]1CC(=O)NC1)Oc2c3c(cc(n2)c4c
    cc(c(c4)OC)OC)ncs3; c24c(cc(c1cc(c(OC)cc
    1)OC)nc2OC(C3CNC(C3)=O)C)ncs4; CC(C1CC(=
    O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3
    ; COc1ccc(cc1OC)c2cc3ncsc3c(O[C@H](C)[C@
    H]4CNC(=O)C4)n2; COc1ccc(cc1OC)c2cc3ncsc
    3c(O[CH](C)[CH]4CNC(=O)C4)n2    		 (4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
    6303
    55N
    ZINC000584905180    		 0 C10 H19 N O4 InChI=1S/C10H19NO4/c1-6(2
    )8(11-4)5-9(10(13)14)15-7
    (3)12/h6,8-9,11H,5H2,1-4H
    3,(H,13,14)/t8-,9-/m1/s1;
    YRGKJOMDOOLXCN-RKDXNWHRSA-N    		 CN[C@H](C[C@@H](OC(C)=O)C(O)=O)C(C)C; CC
    (C)C(CC(C(=O)O)OC(=O)C)NC; CC(C)[C@@H](C
    [C@H](C(=O)O)OC(=O)C)NC; CN[CH](C[CH](OC
    (C)=O)C(O)=O)C(C)C; N(C(C(C)C)CC(OC(C)=O
    )C(O)=O)C    		 (2R,4R)-2-(acetyloxy)-5-methyl-4-(methylamino)hexanoic acid
    6304
    55P
    ZINC000137373675    		 0 C12 H17 N O2 InChI=1S/C12H17NO2/c1-9(1
    2(14)15)7-11(13)8-10-5-3-
    2-4-6-10/h2-6,9,11H,7-8,1
    3H2,1H3,(H,14,15)/t9-,11-
    /m1/s1;
    TVHNWAKCVXFPNB-MWLCHTKSSA-N    		 CC(CC(Cc1ccccc1)N)C(=O)O; C[CH](C[CH](N)
    Cc1ccccc1)C(O)=O; C[C@H](C[C@H](Cc1ccccc
    1)N)C(=O)O; NC(CC(C(=O)O)C)Cc1ccccc1; C[
    C@H](C[C@@H](N)Cc1ccccc1)C(O)=O    		 (2R,4R)-4-amino-2-methyl-5-phenylpentanoic acid
    6305
    55Q
    ZINC000584905150    		 3 C38 H57 N5 O7 S InChI=1S/C38H57N5O7S/c1-9
    -24(4)33(41-35(46)30-17-1
    3-14-18-42(30)7)37(47)43(
    8)31(23(2)3)21-32(50-26(6
    )44)36-40-29(22-51-36)34(
    45)39-28(19-25(5)38(48)49
    )20-27-15-11-10-12-16-27/
    h10-12,15-16,22-25,28,30-
    33H,9,13-14,17-21H2,1-8H3
    ,(H,39,45)(H,41,46)(H,48,
    49)/t24-,25-,28-,30+,31-,
    32-,33-/m1/s1;
    POBZYODNVHQLFG-ZSNLZOIESA-N    		 CCC(C)C(C(=O)N(C)C(CC(c1nc(cs1)C(=O)NC(C
    c2ccccc2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O
    )C3CCCCN3C; CC[C@@H](C)[C@@H](NC(=O)[C@@
    H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=
    O)c2scc(n2)C(=O)N[C@H](C[C@@H](C)C(O)=O)
    Cc3ccccc3)C(C)C; CC[C@@H](C)[C@H](C(=O)N
    (C)[C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc
    2ccccc2)C[C@@H](C)C(=O)O)OC(=O)C)C(C)C)N
    C(=O)[C@@H]3CCCCN3C; CC[CH](C)[CH](NC(=O
    )[CH]1CCCCN1C)C(=O)N(C)[CH](C[CH](OC(C)=
    O)c2scc(n2)C(=O)N[CH](C[CH](C)C(O)=O)Cc3
    ccccc3)C(C)C; N1(CCCCC1C(=O)NC(C(N(C(C(C
    )C)CC(OC(C)=O)c3nc(C(=O)NC(CC(C(=O)O)C)C
    c2ccccc2)cs3)C)=O)C(CC)C)C    		 (2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid;
    Tubulysin M
    6306
    55R
    ZINC000015020565    		 1 C13 H10 N2 O3 InChI=1S/C13H10N2O3/c16-1
    0-7-5-9(6-8-10)14-15-12-4
    -2-1-3-11(12)13(17)18/h1-
    8,15H,(H,17,18);
    FBVSMDPNVYJNON-UHFFFAOYSA-N    		 OC(=O)c1ccccc1NN=C2C=CC(=O)C=C2; c1ccc(c
    (c1)C(=O)O)NN=C2C=CC(=O)C=C2; O=C(O)c2c(
    N/N=C1/C=CC(=O)C=C1)cccc2    		 2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzoic acid
    6307
    55S
    CHEMBL4517803
    ZINC000219245980    		 2 C20 H25 N5 O3 S InChI=1S/C20H25N5O3S/c1-2
    -29(26,27)16-10-8-15(9-11
    -16)23-20-24-18-17(21-13-
    22-18)19(25-20)28-12-14-6
    -4-3-5-7-14/h8-11,13-14H,
    2-7,12H2,1H3,(H2,21,22,23
    ,24,25);
    SIKZOJIFMBUYSK-UHFFFAOYSA-N    		 CC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4C
    CCCC4)n2)cc1; CCS(=O)(=O)c1ccc(cc1)Nc2nc
    3c(c(n2)OCC4CCCCC4)nc[nH]3; c4c(Nc3nc1nc
    nc1c(OCC2CCCCC2)n3)ccc(c4)S(=O)(CC)=O    		 6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine
    6308
    55T
    ZINC000584905113    		 2 C18 H24 N4 O12 P2 InChI=1S/C18H24N4O12P2/c1
    -9(23)20-11-4-2-3-10(7-11
    )17(35(27,28)29)34-36(30,
    31)32-8-12-14(24)15(25)16
    (33-12)22-6-5-13(19)21-18
    (22)26/h2-7,12,14-17,24-2
    5H,8H2,1H3,(H,20,23)(H,30
    ,31)(H2,19,21,26)(H2,27,2
    8,29)/t12-,14-,15-,16-,17
    +/m1/s1;
    DIZKZDHPUBLUSO-NHMWIVBRSA-N    		 CC(=O)Nc1cccc(c1)[C@@H](O[P](O)(=O)OC[C@
    H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O
    )N)[P](O)(O)=O; CC(=O)Nc1cccc(c1)C(OP(=O
    )(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)P(=
    O)(O)O; CC(=O)Nc1cccc(c1)[C@@H](OP(=O)(O
    )OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=
    NC3=O)N)O)O)P(=O)(O)O; CC(=O)Nc1cccc(c1)
    [CH](O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]
    2O)N3C=CC(=NC3=O)N)[P](O)(O)=O; N1(C=CC(
    =NC1=O)N)C2C(C(C(O2)COP(=O)(O)OC(P(O)(=O
    )O)c3cc(ccc3)NC(C)=O)O)O    		 5'-O-[(R)-[(S)-[3-(acetylamino)phenyl](phosphono)methoxy](hydroxy)phosphoryl]cytidine
    6309
    55U
    CHEMBL30678
    ZINC000003816697    		 1 C19 H23 N5 InChI=1S/C19H23N5/c1-24(2
    )15-8-6-14(7-9-15)17-13-1
    8-16(5-3-11-21-18)19(23-1
    7)22-12-4-10-20/h3,5-9,11
    ,13H,4,10,12,20H2,1-2H3,(
    H,22,23);
    RIWJHDIYQSQOAT-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)c2cc3c(cccn3)c(n2)NCCCN;
    CN(C)c1ccc(cc1)c2cc3ncccc3c(NCCCN)n2; c3
    (c1ccc(N(C)C)cc1)cc2c(cccn2)c(n3)NCCCN    		 N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine
    6310
    55V
    CHEMBL1230365
    DB07153
    ZINC000053683841    		 7 C19 H24 N4 O3 InChI=1S/C19H24N4O3/c1-11
    -13(17(20)23-18(21)22-11)
    7-8-19(2,3)12-9-14(24-4)1
    6(26-6)15(10-12)25-5/h9-1
    0H,1-6H3,(H4,20,21,22,23);
    FJNFXXGWYVMQNA-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)n
    c2N; C(#CC(c1cc(OC)c(OC)c(OC)c1)(C)C)c2c
    (nc(nc2C)N)N; Cc1c(c(nc(n1)N)N)C#CC(C)(C
    )c2cc(c(c(c2)OC)OC)OC    		 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine;
    2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine
    6311
    55W
    ZINC000584905111    		 2 C26 H26 N7 O4 P InChI=1S/C26H26N7O4P/c1-1
    5-5-10-22(16(2)11-15)38(3
    6,37-4)31-25-20(26(34)35)
    14-32(30-25)19-8-6-18(7-9
    -19)21-13-24-28-17(3)12-2
    3(27)33(24)29-21/h5-14H,2
    7H2,1-4H3,(H,34,35)(H,30,
    31,36)/t38-/m1/s1;
    DGOTYTQLPLGHOO-KXQOOQHDSA-N    		 Cc1ccc(c(c1)C)P(=O)(Nc2c(cn(n2)c3ccc(cc3
    )c4cc5nc(cc(n5n4)N)C)C(=O)O)OC; Cc1ccc(c
    (c1)C)[P@](=O)(Nc2c(cn(n2)c3ccc(cc3)c4cc
    5nc(cc(n5n4)N)C)C(=O)O)OC; CO[P@@](=O)(N
    c1nn(cc1C(O)=O)c2ccc(cc2)c3cc4nc(C)cc(N)
    n4n3)c5ccc(C)cc5C; c1c(ccc(c1)n3cc(C(=O)
    O)c(NP(OC)(=O)c2ccc(C)cc2C)n3)c5cc4n(c(N
    )cc(C)n4)n5; CO[P](=O)(Nc1nn(cc1C(O)=O)c
    2ccc(cc2)c3cc4nc(C)cc(N)n4n3)c5ccc(C)cc5
    C    		 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid
    6312
    55X    		 2 C48 H75 N7 O15 P2 S InChI=1S/C48H75N7O15P2S/c
    1-27(32-12-13-33-31-11-10
    -29-22-30(56)14-17-47(29,
    5)34(31)15-18-48(32,33)6)
    8-7-9-28(2)45(61)73-21-20
    -50-36(57)16-19-51-43(60)
    40(59)46(3,4)24-68-72(65,
    66)67-23-35-39(70-71(62,6
    3)64)38(58)44(69-35)55-26
    -54-37-41(49)52-25-53-42(
    37)55/h22,25-28,31-35,38-
    40,44,58-59H,7-21,23-24H2
    ,1-6H3,(H,50,57)(H,51,60)
    (H,65,66)(H2,49,52,53)(H2
    ,62,63,64)/t27-,28+,31+,3
    2-,33+,34+,35?,38?,39?,40
    ?,44?,47+,48-/m1/s1;
    VHFLMCCTKSGQAT-YKQRDCBHSA-N    		 C(SC(C(C)CCCC(C)C4CCC3C4(CCC2C1(CCC(=O)C
    =C1CCC23)C)C)=O)CNC(=O)CCNC(=O)C(O)C(COP
    (OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)OP(O)(=O)
    O)(O)=O)(C)C; C[C@H](CCC[C@H](C)C(=O)SCC
    NC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OCC1C(C
    (C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)[C@H
    ]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(
    =O)CC[C@]67C)C; C[CH](CCC[CH](C)C(=O)SCC
    NC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)OCC
    1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23)
    [CH]4CC[CH]5[CH]6CCC7=CC(=O)CC[C]7(C)[CH
    ]6CC[C]45C; C[C@H](CCC[C@H](C)C(=O)SCCNC
    (=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)OCC1O
    C(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C
    @H]4CC[C@H]5[C@@H]6CCC7=CC(=O)CC[C@]7(C)
    [C@H]6CC[C@]45C; CC(CCCC(C)C(=O)SCCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)OCC1C(C(C(O1
    )n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C4CCC5C4(
    CCC6C5CCC7=CC(=O)CCC67C)C    		 S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,7-dihydroxy-6,6-dimethyl-3-oxido-8,12 -dioxo-2,4-dioxa-9,13-diaza-3lambda~5~-phosphapentadecan-15-yl} (2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta [a]phenanthren-17-yl]-2-methylheptanethioate (non-preferred name);
    S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxi do-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2S,6R)-6-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta [a]phenanthren-17-yl]-2-methylheptanethioate (non-preferred name)
    6313
    55Y
    CHEMBL3622209
    ZINC000263620750    		 1 C16 H16 N4 O3 S InChI=1S/C16H16N4O3S/c1-9
    (15-6-17-16(21)23-15)22-1
    4-4-10(11-5-18-20(2)7-11)
    3-13-12(14)8-24-19-13/h3-
    5,7-9,15H,6H2,1-2H3,(H,17
    ,21)/t9-,15-/m1/s1;
    MKTGBKHCRFUALQ-RFAUZJTJSA-N    		 C[C@H]([C@H]1CNC(=O)O1)Oc2cc(cc3c2csn3)c
    4cnn(c4)C; CC(C1CNC(=O)O1)Oc2cc(cc3c2csn
    3)c4cnn(c4)C; C[CH](Oc1cc(cc2nscc12)c3cn
    n(C)c3)[CH]4CNC(=O)O4; C[C@@H](Oc1cc(cc2
    nscc12)c3cnn(C)c3)[C@H]4CNC(=O)O4; n4(nc
    c(c3cc1nscc1c(OC(C2OC(NC2)=O)C)c3)c4)C    		 (5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one
    6314
    55Z    		 1 C24 H30 N6 O3 S2 InChI=1S/C24H30N6O3S2/c1-
    24(2,3)29-21(32)20-18(25)
    17-19(27-23(34-4)28-22(17
    )35-20)14-6-5-7-15(12-14)
    26-16(31)13-30-8-10-33-11
    -9-30/h5-7,12H,8-11,13,25
    H2,1-4H3,(H,26,31)(H,29,3
    2);
    UWTXKCMCTINMHD-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)c1c(c2c(nc(nc2s1)SC)c3cccc
    (c3)NC(=O)CN4CCOCC4)N; CSc1nc2sc(C(=O)NC
    (C)(C)C)c(N)c2c(n1)c3cccc(NC(=O)CN4CCOCC
    4)c3    		 5-azanyl-N-tert-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
    6315
    560    		 4 C24 H25 N5 O2 InChI=1S/C24H25N5O2/c1-3-
    20-18(23(26)29-24(27)28-2
    0)9-4-14(2)17-10-19(22-21
    (11-17)30-13-31-22)16-7-5
    -15(12-25)6-8-16/h5-8,10-
    11,14H,3,12-13,25H2,1-2H3
    ,(H4,26,27,28,29)/t14-/m0
    /s1;
    IIAMZXQFRCVQRC-AWEZNQCLSA-N    		 CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1
    ccc(CN)cc1; CCc1c(c(nc(n1)N)N)C#CC(C)c2c
    c(c3c(c2)OCO3)c4ccc(cc4)CN; CCc1nc(N)nc(
    N)c1C#C[C@H](C)c2cc3OCOc3c(c2)c4ccc(CN)c
    c4; CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c3
    c(c2)OCO3)c4ccc(cc4)CN; CCc1nc(N)nc(N)c1
    C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4    		 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
    6316
    561
    ZINC000058627009    		 1 C25 H24 N4 O5 InChI=1S/C25H24N4O5/c30-2
    2-12-23-17(11-18(22)25(32
    )33)19(14-34-23)21-13-29(
    28-27-21)10-4-9-24(31)26-
    20-8-3-6-15-5-1-2-7-16(15
    )20/h1-3,5-8,11-12,14,21,
    27-28,30H,4,9-10,13H2,(H,
    26,31)(H,32,33)/t21-/m0/s
    1;
    KWXBSQWOCREJEL-NRFANRHFSA-N    		 OC(=O)c1cc2c(occ2[CH]3CN(CCCC(=O)Nc4cccc
    5ccccc45)NN3)cc1O; c1ccc2c(c1)cccc2NC(=O
    )CCCN3CC(NN3)c4coc5c4cc(c(c5)O)C(=O)O; c
    1ccc2c(c1)cccc2NC(=O)CCC[N@]3C[C@H](NN3)
    c4coc5c4cc(c(c5)O)C(=O)O; OC(=O)c1cc2c(o
    cc2[C@@H]3CN(CCCC(=O)Nc4cccc5ccccc45)NN3
    )cc1O; O=C(Nc2c1ccccc1ccc2)CCCN5NNC(c3c4
    cc(c(O)cc4oc3)C(=O)O)C5    		 6-HYDROXY-3-{(4R)-1-[4-(1-NAPHTHYLAMINO)-4-OXOBUTYL]-1,2,3-TRIAZOLIDIN-4-YL}-1-BENZOFURAN-5-CARBOXYLIC ACID
    6317
    562    		 0 C12 H26 N7 O4 InChI=1S/C12H25N7O4/c13-1
    0(11(20)21)2-1-3-16-12(14
    )17-4-6-22-8-9-23-7-5-18-
    19-15/h10,15H,1-9,13H2,(H
    3-,14,16,17,20,21)/p+1/t1
    0-/m0/s1;
    LSTVCWRTCOJGHW-JTQLQIEISA-O    		 [H]/N=C(/NCCC[C@@H](C(=O)O)N)\NCCOCCOCCN
    =[N+]=N; N[CH](CCCNC(=N)NCCOCCOCCN=[N+]=
    N)C(O)=O; NC(CCCN\C(=N)NCCOCCOCC\N=[N+]=
    N)C(=O)O; C(CC(C(=O)O)N)CNC(=N)NCCOCCOCC
    N=[N+]=N; N[C@@H](CCCNC(=N)NCCOCCOCCN=[N
    +]=N)C(O)=O    		 N~5~-[N-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethyl)carbamimidoyl]-L-ornithine
    6318
    563
    CHEMBL3604922
    ZINC000205281009    		 2 C22 H26 N8 O2 InChI=1S/C22H26N8O2/c1-4-
    21(31)23-16-5-7-17(8-6-16
    )32-22-25-18(24-19-13-15(
    2)27-28-19)14-20(26-22)30
    -11-9-29(3)10-12-30/h4-8,
    13-14H,1,9-12H2,2-3H3,(H,
    23,31)(H2,24,25,26,27,28);
    YXACXIGVXNTPOC-UHFFFAOYSA-N    		 Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3ccc(cc3)NC(=
    O)C=C)N4CCN(CC4)C; CN1CCN(CC1)c2cc(Nc3cc
    (C)[nH]n3)nc(Oc4ccc(NC(=O)C=C)cc4)n2; c2
    (cc(Nc1cc(nn1)C)nc(n2)Oc3ccc(cc3)NC(=O)\
    C=C)N4CCN(CC4)C    		 N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
    6319
    564
    CHEMBL309282
    DB02741    		 1 C26 H26 O3 InChI=1S/C26H26O3/c1-25(2
    )11-12-26(3,4)22-15-19(9-
    10-21(22)25)23(27)18-7-5-
    17-14-20(24(28)29)8-6-16(
    17)13-18/h5-10,13-15H,11-
    12H2,1-4H3,(H,28,29);
    RWYREGSYPCNZTL-UHFFFAOYSA-N    		 CC1(CCC(c2c1ccc(c2)C(=O)c3ccc4cc(ccc4c3)
    C(=O)O)(C)C)C; O=C(O)c2ccc1cc(ccc1c2)C(=
    O)c3ccc4c(c3)C(CCC4(C)C)(C)C; CC1(C)CCC(
    C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O
    )=O    		 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID;
    CD564
    6320
    565
    CHEMBL385711
    DB07154
    ZINC000003949268    		 2 C16 H20 F3 N3 O2 InChI=1S/C16H20F3N3O2/c1-
    9-16(24)21-3-2-4-22(9)15(
    23)7-11(20)5-10-6-13(18)1
    4(19)8-12(10)17/h6,8-9,11
    H,2-5,7,20H2,1H3,(H,21,24
    )/t9-,11-/m1/s1;
    SWKGZJAAGSVROJ-MWLCHTKSSA-N    		 CC1C(=O)NCCCN1C(=O)CC(Cc2cc(c(cc2F)F)F)N
    ; C[CH]1N(CCCNC1=O)C(=O)C[CH](N)Cc2cc(F)
    c(F)cc2F; C[C@@H]1C(=O)NCCCN1C(=O)C[C@@H
    ](Cc2cc(c(cc2F)F)F)N; O=C(N1C(C(=O)NCCC1
    )C)CC(N)Cc2cc(F)c(F)cc2F; C[C@H]1N(CCCNC
    1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F    		 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE
    6321
    566
    DB07155
    ZINC000002943677    		 1 C17 H22 N2 O2 InChI=1S/C17H22N2O2/c20-1
    6-11-13(12-19(16)15-9-5-2
    -6-10-15)17(21)18-14-7-3-
    1-4-8-14/h1,3-4,7-8,13,15
    H,2,5-6,9-12H2,(H,18,21)/
    t13-/m0/s1;
    BVUSHGJZBZMDML-ZDUSSCGKSA-N    		 c1ccc(cc1)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC
    3; c1ccc(cc1)NC(=O)C2CC(=O)N(C2)C3CCCCC3
    ; O=C3N(C1CCCCC1)CC(C(=O)Nc2ccccc2)C3; O
    =C1C[CH](CN1C2CCCCC2)C(=O)Nc3ccccc3; O=C
    1C[C@@H](CN1C2CCCCC2)C(=O)Nc3ccccc3    		 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE
    6322
    567
    ZINC000003989244    		 1 C26 H31 N7 O7 S InChI=1S/C26H31N7O7S/c27-
    22(34)10-9-20(25(37)31-12
    -15-5-7-16(8-6-15)24(28)2
    9)32-26(38)21(33-41(39,40
    )14-23(35)36)11-17-13-30-
    19-4-2-1-3-18(17)19/h1-8,
    13,20-21,30,33H,9-12,14H2
    ,(H2,27,34)(H3,28,29)(H,3
    1,37)(H,32,38)(H,35,36)/t
    20-,21+/m0/s1;
    NLKRKTGGXZDTOO-LEWJYISDSA-N    		 [H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O
    )C(Cc2c[nH]c3c2cccc3)NS(=O)(=O)CC(=O)O)N
    ; [H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O
    )N)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NS(=O)
    (=O)CC(=O)O)\N; NC(=O)CC[C@H](NC(=O)[C@@
    H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O
    )C(=O)NCc3ccc(cc3)C(N)=N; NC(=O)CC[CH](N
    C(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)
    CC(O)=O)C(=O)NCc3ccc(cc3)C(N)=N; O=C(NCc
    1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)
    CC(=O)O)Cc3c2ccccc2nc3)CCC(=O)N    		 2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid
    6323
    568
    DB01887
    ZINC000024693614    		 2 C34 H40 N2 O9 InChI=1S/C34H40N2O9/c37-1
    7-25-16-24(20-43-25)35-33
    (41)31(44-18-21-9-3-1-4-1
    0-21)29(39)30(40)32(45-19
    -22-11-5-2-6-12-22)34(42)
    36-28-26-14-8-7-13-23(26)
    15-27(28)38/h1-14,24-25,2
    7-32,37-40H,15-20H2,(H,35
    ,41)(H,36,42)/t24-,25-,27
    +,28-,29+,30+,31+,32+/m0/
    s1;
    HLBCBFBFJWGTFR-QKXNMUHCSA-N    		 c1ccc(cc1)COC(C(C(C(C(=O)NC2c3ccccc3CC2O
    )OCc4ccccc4)O)O)C(=O)NC5CC(OC5)CO; c1ccc
    (cc1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C
    @H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)C(=O
    )N[C@H]5C[C@H](OC5)CO; OC[C@@H]1C[C@@H](
    CO1)NC(=O)[C@H](OCc2ccccc2)[C@H](O)[C@@H
    ](O)[C@@H](OCc3ccccc3)C(=O)N[C@@H]4[C@H]
    (O)Cc5ccccc45; O=C(NC1CC(OC1)CO)C(OCc2cc
    ccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4cccc
    c4CC5O; OC[CH]1C[CH](CO1)NC(=O)[CH](OCc2
    ccccc2)[CH](O)[CH](O)[CH](OCc3ccccc3)C(=
    O)N[CH]4[CH](O)Cc5ccccc45    		 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
    6324
    569
    CHEMBL568115
    ZINC000034631070    		 1 C21 H15 F4 N5 O2 InChI=1S/C21H15F4N5O2/c1-
    30-18(31)20(29-19(30)26,1
    3-2-5-15(6-3-13)32-21(23,
    24)25)14-4-7-17(22)16(8-1
    4)12-9-27-11-28-10-12/h2-
    11H,1H3,(H2,26,29)/t20-/m
    1/s1;
    RNJTYVPMRSKRKE-HXUWFJFHSA-N    		 CN1C(=O)[C@@](N=C1N)(c2ccc(cc2)OC(F)(F)F
    )c3ccc(c(c3)c4cncnc4)F; CN1C(=N[C@](C1=O
    )(c2ccc(OC(F)(F)F)cc2)c3ccc(F)c(c3)c4cnc
    nc4)N; O=C3N(C(=NC3(c2cc(c1cncnc1)c(F)cc
    2)c4ccc(OC(F)(F)F)cc4)N)C; CN1C(=N[C](C1
    =O)(c2ccc(OC(F)(F)F)cc2)c3ccc(F)c(c3)c4c
    ncnc4)N; CN1C(=O)C(N=C1N)(c2ccc(cc2)OC(F
    )(F)F)c3ccc(c(c3)c4cncnc4)F    		 (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one
    6325
    56A
    ZINC000098208506    		 0 C20 H29 N3 O2 InChI=1S/C20H29N3O2/c21-1
    9(20(24)25)14-18-15-22-16
    -23(18)13-9-4-2-1-3-6-10-
    17-11-7-5-8-12-17/h5,7-8,
    11-12,15-16,19H,1-4,6,9-1
    0,13-14,21H2,(H,24,25)/t1
    9-/m0/s1;
    SGGMABCRHMNPQX-IBGZPJMESA-N    		 c1ccc(cc1)CCCCCCCCn2cncc2C[C@@H](C(=O)O)
    N; N[C@@H](Cc1cncn1CCCCCCCCc2ccccc2)C(O)
    =O; O=C(O)C(N)Cc1cncn1CCCCCCCCc2ccccc2;
    N[CH](Cc1cncn1CCCCCCCCc2ccccc2)C(O)=O; c
    1ccc(cc1)CCCCCCCCn2cncc2CC(C(=O)O)N    		 3-(8-phenyloctyl)-L-histidine
    6326
    56B
    ZINC000584905107    		 4 C17 H24 N5 O10 P InChI=1S/C17H24N5O10P/c18
    -17-20-14-10(15(27)21-17)
    6(3-19-7-1-2-8(23)11(7)24
    )4-22(14)16-13(26)12(25)9
    (32-16)5-31-33(28,29)30/h
    1-2,4,7-9,11-13,16,19,23-
    26H,3,5H2,(H2,28,29,30)(H
    3,18,20,21,27)/t7-,8-,9+,
    11+,12+,13+,16+/m0/s1;
    BSABGNSIPKXNDL-AEZJAUAXSA-N    		 NC1=Nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)
    c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@H]4O; n2(cc(CNC1C(O)C(O)C=C1)c
    3c2N=C(N)NC3=O)C4C(O)C(O)C(O4)COP(=O)(O)
    O; c1c(c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)
    N=C(NC2=O)N)CNC4C=CC(C4O)O; NC1=Nc2n(cc(
    CN[CH]3C=C[CH](O)[CH]3O)c2C(=O)N1)[CH]4O
    [CH](CO[P](O)(O)=O)[CH](O)[CH]4O; c1c(c2
    c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)O)O)O)N=C(NC2=O)N)CN[C@H]4C=C[C@@H]([
    C@@H]4O)O    		 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    6327
    56C    		 0 C14 H30 N7 O5 InChI=1S/C14H29N7O5/c15-1
    2(13(22)23)2-1-3-18-14(16
    )19-4-6-24-8-10-26-11-9-2
    5-7-5-20-21-17/h12,17H,1-
    11,15H2,(H3-,16,18,19,22,
    23)/p+1/t12-/m0/s1;
    WGFPPYKACPCFRG-LBPRGKRZSA-O    		 NC(C(=O)O)CCCN\C(=N)NCCOCCOCCOCC/N=[N+]=
    N; N[CH](CCCNC(=N)NCCOCCOCCOCCN=[N+]=N)C
    (O)=O; C(CC(C(=O)O)N)CNC(=N)NCCOCCOCCOCC
    N=[N+]=N; [H]/N=C(\NCCC[C@@H](C(=O)O)N)/
    NCCOCCOCCOCCN=[N+]=N; N[C@@H](CCCNC(=N)N
    CCOCCOCCOCCN=[N+]=N)C(O)=O    		 N~5~-{N-[2-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethoxy)ethyl]carbamimidoyl}-L-ornithine
    6328
    56D    		 8 C10 H10 O3 InChI=1S/C10H10O3/c1-7(9(
    11)10(12)13)8-5-3-2-4-6-8
    /h2-7H,1H3,(H,12,13)/t7-/
    m1/s1;
    AXLLOSUYAVXOIN-SSDOTTSWSA-N    		 C[C@H](c1ccccc1)C(=O)C(=O)O; C[CH](c1ccc
    cc1)C(=O)C(O)=O; CC(c1ccccc1)C(=O)C(=O)O
    ; C[C@H](c1ccccc1)C(=O)C(O)=O; O=C(O)C(=
    O)C(c1ccccc1)C    		 (3R)-2-oxo-3-phenylbutanoic acid
    6329
    56E
    ZINC000004802037    		 1 C10 H13 N O3 S InChI=1S/C10H13NO3S/c1-3-
    14-9(12)5-11-10(13)8-4-7(
    2)15-6-8/h4,6H,3,5H2,1-2H
    3,(H,11,13);
    PMDIXZXNNWYFNT-UHFFFAOYSA-N    		 C(c1csc(c1)C)(=O)NCC(=O)OCC; CCOC(=O)CNC
    (=O)c1cc(sc1)C; CCOC(=O)CNC(=O)c1csc(C)c
    1    		 ethyl N-[(5-methylthiophen-3-yl)carbonyl]glycinate
    6330
    56F
    ZINC000001057108    		 1 C8 H10 Cl N O2 S InChI=1S/C8H10ClNO2S/c1-1
    0-13(11,12)6-7-2-4-8(9)5-
    3-7/h2-5,10H,6H2,1H3;
    YPYACBWYLBGTPU-UHFFFAOYSA-N    		 CNS(=O)(=O)Cc1ccc(cc1)Cl; N(C)S(Cc1ccc(c
    c1)Cl)(=O)=O; CN[S](=O)(=O)Cc1ccc(Cl)cc1    		 1-(4-chlorophenyl)-N-methylmethanesulfonamide
    6331
    56G
    CHEMBL3604921
    ZINC000263620906    		 2 C22 H26 N8 O2 InChI=1S/C22H26N8O2/c1-4-
    21(31)23-16-6-5-7-17(13-1
    6)32-22-25-18(24-19-12-15
    (2)27-28-19)14-20(26-22)3
    0-10-8-29(3)9-11-30/h4-7,
    12-14H,1,8-11H2,2-3H3,(H,
    23,31)(H2,24,25,26,27,28);
    PSWJMRDJPWAQDI-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4ccc
    c(NC(=O)C=C)c4)n2; c1(nc(nc(c1)Nc2cc(nn2
    )C)Oc3cccc(c3)NC(=O)[C@H]=C)N4CCN(C)CC4;
    Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(
    =O)C=C)N4CCN(CC4)C    		 N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
    6332
    56H
    CHEMBL296468
    DB05969
    ZINC000003816409    		 1 C17 H24 N4 O2 S2 InChI=1S/C17H24N4O2S2/c1-
    17(2,3)12-8-19-13(23-12)1
    0-24-14-9-20-16(25-14)21-
    15(22)11-4-6-18-7-5-11/h8
    -9,11,18H,4-7,10H2,1-3H3,
    (H,20,21,22);
    OUSFTKFNBAZUKL-UHFFFAOYSA-N    		 C(Nc2ncc(SCc1oc(cn1)C(C)(C)C)s2)(C3CCNCC
    3)=O; CC(C)(C)c1oc(CSc2sc(NC(=O)C3CCNCC3
    )nc2)nc1; CC(C)(C)c1cnc(o1)CSc2cnc(s2)NC
    (=O)C3CCNCC3    		 N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide
    6333
    56I    		 2 C7 H15 N O7 S InChI=1S/C7H15NO7S/c9-2-3
    -4(8-16(13,14)15)1-5(10)7
    (12)6(3)11/h3-12H,1-2H2,(
    H,13,14,15)/t3-,4+,5-,6+,
    7+/m0/s1;
    QOECHHYORUOADE-PJEQPVAWSA-N    		 C1C(C(C(C(C1O)O)O)CO)NS(=O)(=O)O; OC[CH]
    1[CH](O)[CH](O)[CH](O)C[CH]1N[S](O)(=O)=
    O; C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O
    )O)CO)NS(=O)(=O)O; OC[C@@H]1[C@@H](O)[C@
    H](O)[C@@H](O)C[C@H]1N[S](O)(=O)=O    		 [(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid
    6334
    56J
    ZINC000165315609    		 1 C16 H14 O2 InChI=1S/C16H14O2/c17-16(
    18)10-9-15-13-7-3-1-5-11(
    13)12-6-2-4-8-14(12)15/h1
    -8,15H,9-10H2,(H,17,18);
    LUKYXDUWPLXNQD-UHFFFAOYSA-N    		 OC(=O)CCC1c2ccccc2c3ccccc13; c1ccc2c(c1)
    -c3ccccc3C2CCC(=O)O; c1cc2c(cc1)c3c(C2CC
    C=O)cccc3    		 3-(9H-fluoren-9-yl)propanal
    6335
    56K
    CHEMBL1412409
    ZINC000000158916    		 1 C10 H10 N2 S InChI=1S/C10H10N2S/c1-7-1
    2-10(6-13-7)8-3-2-4-9(11)
    5-8/h2-6H,11H2,1H3;
    CPHZPWZSSBCSAH-UHFFFAOYSA-N    		 Cc1nc(cs1)c2cccc(c2)N; Cc1scc(n1)c2cccc(
    N)c2; c1cc(cc(c1)c2csc(n2)C)N    		 3-(2-methyl-1,3-thiazol-4-yl)aniline
    6336
    56L
    ZINC000001471012    		 1 C7 H10 N2 O2 S InChI=1S/C7H10N2O2S/c1-3(
    2)4-5(10)8-7(12)9-6(4)11/
    h3-4H,1-2H3,(H2,8,9,10,11
    ,12);
    QWVRNSPNBZGMRZ-UHFFFAOYSA-N    		 CC(C1C(NC(NC1=O)=S)=O)C; CC(C)C1C(=O)NC(
    =S)NC1=O    		 5-(propan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
    6337
    56M
    CHEMBL3786406
    ZINC000013003420    		 1 C19 H25 N3 O5 S InChI=1S/C19H25N3O5S/c1-6
    -22(7-2)28(26,27)14-8-9-1
    6(24)15(10-14)21-19(25)18
    -11(3)17(13(5)23)12(4)20-
    18/h8-10,20,24H,6-7H2,1-5
    H3,(H,21,25);
    NKUTZMBFZKWADP-UHFFFAOYSA-N    		 c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(c(
    C(C)=O)c(n2)C)C)=O; CCN(CC)S(=O)(=O)c1cc
    c(c(c1)NC(=O)c2c(c(c([nH]2)C)C(=O)C)C)O;
    CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH
    ]c(C)c(C(C)=O)c2C)c1    		 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
    6338
    56N
    CHEMBL4464291
    ZINC000004095887    		 4 C12 H16 O6 InChI=1S/C12H16O6/c13-6-8
    -9(14)10(15)11(16)12(18-8
    )17-7-4-2-1-3-5-7/h1-5,8-
    16H,6H2/t8-,9+,10+,11-,12
    -/m1/s1;
    NEZJDVYDSZTRFS-YBXAARCKSA-N    		 OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H]
    (O)[C@H]1O; c1ccc(cc1)OC2C(C(C(C(O2)CO)O
    )O)O; OC1C(OC(C(O)C1O)CO)Oc2ccccc2; c1cc
    c(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2
    )CO)O)O)O; OC[CH]1O[CH](Oc2ccccc2)[CH](O
    )[CH](O)[CH]1O    		 phenyl beta-D-galactopyranoside;
    phenyl beta-D-galactoside;
    phenyl D-galactoside;
    phenyl galactoside
    6339
    56O
    CHEMBL4096462
    ZINC000584905166    		 2 C30 H32 Cl N5 O10 InChI=1S/C30H32ClN5O10/c3
    1-20-3-1-2-18(12-20)16-4-
    6-17(7-5-16)24-15-21(46-3
    6-24)13-19(14-25(37)35-45
    )29(43)34-23(9-11-27(40)4
    1)30(44)33-22(28(32)42)8-
    10-26(38)39/h1-7,12,15,19
    ,22-23,45H,8-11,13-14H2,(
    H2,32,42)(H,33,44)(H,34,4
    3)(H,35,37)(H,38,39)(H,40
    ,41)/t19-,22+,23+/m1/s1;
    VBMQORMYXJZHKU-OIBXWCBGSA-N    		 c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CC(CC(=
    O)NO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C
    (=O)N; c2cc(c1cc(CC(C(NC(C(NC(CCC(O)=O)C
    (=O)N)=O)CCC(O)=O)=O)CC(NO)=O)on1)ccc2c3
    cccc(c3)Cl; c1cc(cc(c1)Cl)c2ccc(cc2)c3cc
    (on3)C[C@H](CC(=O)NO)C(=O)N[C@@H](CCC(=O
    )O)C(=O)N[C@@H](CCC(=O)O)C(=O)N; NC(=O)[
    CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[
    CH](CC(=O)NO)Cc1onc(c1)c2ccc(cc2)c3cccc(
    Cl)c3; NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](
    CCC(O)=O)NC(=O)[C@@H](CC(=O)NO)Cc1onc(c1
    )c2ccc(cc2)c3cccc(Cl)c3    		 N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine
    6340
    56P
    CHEMBL3635071
    ZINC000263620454    		 1 C16 H26 F N3 O4 S InChI=1S/C16H26FN3O4S/c1-
    12-11-14(7-8-15(12)17)25(
    23,24)20(13(2)16(21)19-22
    )10-6-4-3-5-9-18/h7-8,11,
    13,22H,3-6,9-10,18H2,1-2H
    3,(H,19,21)/t13-/m1/s1;
    GEZZNJHDANMDNY-CYBMUJFWSA-N    		 C[C@@H](N(CCCCCCN)[S](=O)(=O)c1ccc(F)c(C
    )c1)C(=O)NO; Cc1cc(ccc1F)S(=O)(=O)N(CCCC
    CCN)[C@H](C)C(=O)NO; C(C(NO)=O)(N(CCCCCC
    N)S(c1ccc(c(c1)C)F)(=O)=O)C; Cc1cc(ccc1F
    )S(=O)(=O)N(CCCCCCN)C(C)C(=O)NO; C[CH](N
    (CCCCCCN)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)
    NO    		 N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
    6341
    56Q
    CHEMBL3634955
    ZINC000263621200    		 1 C11 H15 F N2 O4 S InChI=1S/C11H15FN2O4S/c1-
    7-6-9(4-5-10(7)12)19(17,1
    8)14(3)8(2)11(15)13-16/h4
    -6,8,16H,1-3H3,(H,13,15)/
    t8-/m1/s1;
    WVQNSSTZICUBDI-MRVPVSSYSA-N    		 C[C@@H](N(C)[S](=O)(=O)c1ccc(F)c(C)c1)C(
    =O)NO; Cc1cc(ccc1F)S(=O)(=O)N(C)[C@H](C)
    C(=O)NO; Cc1cc(ccc1F)S(=O)(=O)N(C)C(C)C(
    =O)NO; C[CH](N(C)[S](=O)(=O)c1ccc(F)c(C)
    c1)C(=O)NO; C(C(NO)=O)(N(C)S(c1ccc(c(c1)
    C)F)(=O)=O)C    		 N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-methyl-D-alaninamide
    6342
    56R
    CHEMBL3635061
    ZINC000263621337    		 1 C18 H22 F N3 O4 S InChI=1S/C18H22FN3O4S/c1-
    12-8-16(6-7-17(12)19)27(2
    5,26)22(13(2)18(23)21-24)
    11-15-5-3-4-14(9-15)10-20
    /h3-9,13,24H,10-11,20H2,1
    -2H3,(H,21,23)/t13-/m1/s1;
    ZGSJCJCAZBIJKE-CYBMUJFWSA-N    		 C[C@@H](N(Cc1cccc(CN)c1)[S](=O)(=O)c2ccc
    (F)c(C)c2)C(=O)NO; C(N(Cc1cccc(CN)c1)S(c
    2ccc(c(c2)C)F)(=O)=O)(C(=O)NO)C; C[CH](N
    (Cc1cccc(CN)c1)[S](=O)(=O)c2ccc(F)c(C)c2
    )C(=O)NO; Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc
    (c2)CN)C(C)C(=O)NO; Cc1cc(ccc1F)S(=O)(=O
    )N(Cc2cccc(c2)CN)[C@H](C)C(=O)NO    		 N~2~-[3-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
    6343
    56S
    ZINC000002023796    		 2 C15 H30 O2 InChI=1S/C15H30O2/c1-4-5-
    6-7-8-9-10-11-12-13-15(16
    )17-14(2)3/h14H,4-13H2,1-
    3H3;
    UJPPXNXOEVDSRW-UHFFFAOYSA-N    		 CCCCCCCCCCCC(=O)OC(C)C; C(CC(OC(C)C)=O)C
    CCCCCCCC    		 propan-2-yl dodecanoate;
    Isopropyl laurate
    6344
    56T
    CHEMBL4552984
    ZINC000000873698    		 1 C6 H9 N O InChI=1S/C6H9NO/c7-4-3-6-
    2-1-5-8-6/h1-2,5H,3-4,7H2;
    ZQSLNSHMUQXSQJ-UHFFFAOYSA-N    		 c1cc(oc1)CCN; NCCc1occc1; c1c(CCN)occ1 2-(furan-2-yl)ethanamine
    6345
    56U
    CHEMBL1502799
    ZINC000000286488    		 1 C8 H6 F2 N2 InChI=1S/C8H6F2N2/c9-7(10
    )8-11-5-3-1-2-4-6(5)12-8/
    h1-4,7H,(H,11,12);
    PURNIHSRWGYONZ-UHFFFAOYSA-N    		 c2c1c(nc(C(F)F)n1)ccc2; c1ccc2c(c1)[nH]c
    (n2)C(F)F; FC(F)c1[nH]c2ccccc2n1    		 2-(difluoromethyl)-1H-benzimidazole
    6346
    56V
    ZINC000000283537    		 1 C9 H8 N2 O S InChI=1S/C9H8N2OS/c12-8-5
    -13-9-10-6-3-1-2-4-7(6)11
    (8)9/h1-4,8,12H,5H2/t8-/m
    1/s1;
    NRTXRMKJTFAUEX-MRVPVSSYSA-N    		 O[C@@H]1CSc2nc3ccccc3n12; c1ccc2c(c1)nc3
    n2C(CS3)O; c2c1nc3SCC(n3c1ccc2)O; c1ccc2
    c(c1)nc3n2[C@@H](CS3)O; O[CH]1CSc2nc3ccc
    cc3n12    		 (3R)-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazol-3-ol
    6347
    56W
    ZINC000263620252    		 1 C14 H25 N2 O9 P InChI=1S/C14H25N2O9P/c1-8
    (17)16-11(14(22)23)5-6-26
    (24,25)7-9(12(18)19)3-2-4
    -10(15)13(20)21/h9-11H,2-
    7,15H2,1H3,(H,16,17)(H,18
    ,19)(H,20,21)(H,22,23)(H,
    24,25)/t9-,10+,11+/m0/s1;
    AWMPEAXWUINOES-HBNTYKKESA-N    		 CC(=O)N[C@H](CC[P](O)(=O)C[C@H](CCC[C@@H
    ](N)C(O)=O)C(O)=O)C(O)=O; C(CCC(C(=O)O)C
    P(CCC(C(=O)O)NC(=O)C)(=O)O)C(C(=O)O)N; C
    C(=O)N[C@H](CCP(=O)(C[C@H](CCC[C@H](C(=O
    )O)N)C(=O)O)O)C(=O)O; CC(=O)NC(CCP(=O)(C
    C(CCCC(C(=O)O)N)C(=O)O)O)C(=O)O; CC(=O)N
    [CH](CC[P](O)(=O)C[CH](CCC[CH](N)C(O)=O)
    C(O)=O)C(O)=O    		 (2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid
    6348
    56X    		 1 C15 H21 N O6 S InChI=1S/C15H21NO6S/c1-6(
    2)22-9(18)5-23-13-7(3)11-
    10(8(4)17)14(19)16(11)12(
    13)15(20)21/h6-8,10-11,17
    H,5H2,1-4H3,(H,20,21)/t7-
    ,8-,10-,11-/m1/s1;
    ZNVHAIJDJMRLJY-YJFSRANCSA-N    		 C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SCC(=O)
    OC(C)C)C(=O)O)[C@@H](C)O; CC(C)OC(=O)CSC
    1=C(N2[CH]([CH]1C)[CH]([CH](C)O)C2=O)C(O
    )=O; CC(C)OC(=O)CSC1=C(N2[C@H]([C@H]1C)[
    C@@H]([C@@H](C)O)C2=O)C(O)=O; CC1C2C(C(=
    O)N2C(=C1SCC(=O)OC(C)C)C(=O)O)C(C)O    		 (4R,5S,6S)-6-((R)-1-hydroxyethyl)-3-((2-isopropoxy-2-oxoethyl)thio)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
    6349
    56Y
    CHEMBL3785707
    ZINC000263620408    		 1 C19 H23 N3 O3 InChI=1S/C19H23N3O3/c1-5-
    15-16(12(3)23)11(2)21-17(
    15)19(25)22(4)10-13-7-6-8
    -14(9-13)18(20)24/h6-9,21
    H,5,10H2,1-4H3,(H2,20,24);
    FETDKYPMSNKFSJ-UHFFFAOYSA-N    		 CCc1c([nH]c(C)c1C(C)=O)C(=O)N(C)Cc2cccc(
    c2)C(N)=O; CCc1c(C(C)=O)c(C)nc1C(=O)N(Cc
    2cccc(C(=O)N)c2)C; CCc1c(c([nH]c1C(=O)N(
    C)Cc2cccc(c2)C(=O)N)C)C(=O)C    		 4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
    6350
    56Z
    CHEMBL2377687
    ZINC000095921323    		 1 C17 H16 N4 O4 S2 InChI=1S/C17H16N4O4S2/c1-
    25-12-6-2-10(3-7-12)14(22
    )15-16(18)21-17(26-15)20-
    11-4-8-13(9-5-11)27(19,23
    )24/h2-9H,18H2,1H3,(H,20,
    21)(H2,19,23,24);
    MAZWTJAWJKKDKQ-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3)[S](N)(
    =O)=O)nc2N; O=S(=O)(N)c3ccc(Nc1nc(c(s1)C
    (=O)c2ccc(OC)cc2)N)cc3; COc1ccc(cc1)C(=O
    )c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N    		 4-{[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    6351
    570
    CHEMBL107367
    ZINC000049639808    		 3 C34 H30 N2 O5 InChI=1S/C34H30N2O5/c1-23
    -29(36-33(41-23)26-12-6-3
    -7-13-26)20-21-40-27-18-1
    6-24(17-19-27)22-31(34(38
    )39)35-30-15-9-8-14-28(30
    )32(37)25-10-4-2-5-11-25/
    h2-19,31,35H,20-22H2,1H3,
    (H,38,39)/t31-/m0/s1;
    ZZCHHVUQYRMYLW-HKBQPEDESA-N    		 Cc1oc(nc1CCOc2ccc(C[CH](Nc3ccccc3C(=O)c4
    ccccc4)C(O)=O)cc2)c5ccccc5; O=C(c1ccccc1
    )c2ccccc2NC(C(=O)O)Cc5ccc(OCCc3nc(oc3C)c
    4ccccc4)cc5; Cc1oc(nc1CCOc2ccc(C[C@H](Nc
    3ccccc3C(=O)c4ccccc4)C(O)=O)cc2)c5ccccc5
    ; Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC(C(
    =O)O)Nc4ccccc4C(=O)c5ccccc5; Cc1c(nc(o1)
    c2ccccc2)CCOc3ccc(cc3)C[C@@H](C(=O)O)Nc4
    ccccc4C(=O)c5ccccc5    		 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID;
    GI262570;
    Farglitazar
    6352
    571
    ZINC000058660952    		 1 C25 H27 N6 O3 InChI=1S/C25H26N6O3/c1-29
    -11-13-30(14-12-29)19-9-7
    -18(8-10-19)24(33)26-23-2
    0-15-31(16-21(20)27-28-23
    )25(34)22(32)17-5-3-2-4-6
    -17/h2-10,15,22,32H,11-14
    ,16H2,1H3,(H,26,28,33)/p+
    1/t22-/m1/s1;
    FCLFBDYOCRVSHV-JOCHJYFZSA-O    		 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4C[N+
    ](=Cc34)C(=O)[C@H](O)c5ccccc5; O=C([N+]4
    =Cc1c(nnc1NC(=O)c2ccc(cc2)N3CCN(C)CC3)C4
    )C(O)c5ccccc5; CN1CCN(CC1)c2ccc(cc2)C(=O
    )Nc3c4c([nH]n3)C[N+](=C4)C(=O)[C@@H](c5c
    cccc5)O; CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4
    c([nH]n3)C[N+](=C4)C(=O)C(c5ccccc5)O; CN
    1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4C[N+](
    =Cc34)C(=O)[CH](O)c5ccccc5    		 5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
    6353
    572
    CHEMBL90488
    DB04478    		 4 C11 H19 N5 O3 S InChI=1S/C11H19N5O3S/c1-1
    4(2)20(18,19)16-7-5-15(6-
    8-16)11-3-4-12-10(9-17)13
    -11/h3-4,17H,5-9H2,1-2H3;
    XDTHNROWHAAVPJ-UHFFFAOYSA-N    		 CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO; O=
    S(=O)(N2CCN(c1nc(ncc1)CO)CC2)N(C)C; CN(C
    )[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2    		 4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZINE-1-SULFONAMIDE;
    CP-166572;
    2-HYDROXYMETHYL-4-(4-N,N-DIMETHYLAMINOSULFONYL-1-PIPERAZINO)-PYRIMIDINE
    6354
    573
    CHEMBL2087078
    ZINC000043207624    		 5 C17 H14 F2 I N3 O4 InChI=1S/C17H14F2IN3O4/c1
    -8(24)7-26-23-17(25)16-14
    (10-5-21-6-12(19)15(10)27
    -16)22-13-3-2-9(20)4-11(1
    3)18/h2-6,8,22,24H,7H2,1H
    3,(H,23,25)/t8-/m0/s1;
    ZEZHPEIEEFTILY-QMMMGPOBSA-N    		 Ic1ccc(c(F)c1)Nc2c3c(oc2C(=O)NOCC(O)C)c(
    F)cnc3; CC(CONC(=O)c1c(c2cncc(c2o1)F)Nc3
    ccc(cc3F)I)O; C[CH](O)CONC(=O)c1oc2c(F)c
    ncc2c1Nc3ccc(I)cc3F; C[C@@H](CONC(=O)c1c
    (c2cncc(c2o1)F)Nc3ccc(cc3F)I)O; C[C@H](O
    )CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F    		 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hydroxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide
    6355
    574    		 0 C18 H22 B N6 O8 P InChI=1S/C18H22BN6O7P/c20
    -5-11(26)9-3-1-2-4-10(9)1
    9-31-14-12(6-29-33(27)28)
    30-18(15(14)32-19)25-8-24
    -13-16(21)22-7-23-17(13)2
    5/h1-4,7-8,11-12,14-15,18
    ,26-28H,5-6,20H2,(H2,21,2
    2,23)/t11-,12-,14-,15-,18
    -/m1/s1;
    ZBTZRXPTMKSTOB-AJKMGBEJSA-N    		 B1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)COP(=O)(O
    )O)c5ccccc5C(CN)O; B1(O[C@@H]2[C@H](O[C@
    H]([C@@H]2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)
    c5ccccc5[C@@H](CN)O; NC[CH](O)c1ccccc1B2
    O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n
    4cnc5c(N)ncnc45; O1B(OC4C1C(OC4n2c3ncnc(
    N)c3nc2)COP(O)O)c5ccccc5C(O)CN; NC[C@@H]
    (O)c1ccccc1B2O[C@@H]3[C@@H](CO[P](O)(O)=
    O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45    		 [(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite
    6356
    575
    CHEMBL263143
    DB07156
    ZINC000018068793    		 4 C21 H20 Br N3 O2 InChI=1S/C21H20BrN3O2/c22
    -15-5-8-17-18(11-15)19(21
    (27)24-20(17)26)12-23-16-
    6-3-14(4-7-16)13-25-9-1-2
    -10-25/h3-8,11-12,23H,1-2
    ,9-10,13H2,(H,24,26,27)/b
    19-12-;
    JFEKAVPMVOLVTH-UNOMPAQXSA-N    		 c1cc(ccc1CN2CCCC2)N\C=C/3\c4cc(ccc4C(=O)
    NC3=O)Br; Brc1ccc2C(=O)NC(=O)C(=CNc3ccc(
    CN4CCCC4)cc3)c2c1; c1cc(ccc1CN2CCCC2)NC=
    C3c4cc(ccc4C(=O)NC3=O)Br; Brc1ccc2c(c1)/
    C(C(=O)NC2=O)=C/Nc3ccc(cc3)CN4CCCC4; Brc
    1ccc2C(=O)NC(=O)C(=C/Nc3ccc(CN4CCCC4)cc3
    )\c2c1    		 (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione
    6357
    576
    ZINC000058627012    		 2 C18 H18 O3 InChI=1S/C18H18O3/c19-15(
    11-18(20)21)7-5-12-6-8-17
    -14(9-12)10-13-3-1-2-4-16
    (13)17/h1-4,6,8-9,15,19H,
    5,7,10-11H2,(H,20,21)/t15
    -/m0/s1;
    QNNGXIOOEUXOPM-HNNXBMFYSA-N    		 c1ccc-2c(c1)Cc3c2ccc(c3)CC[C@@H](CC(=O)O
    )O; O[C@@H](CCc1ccc2c(Cc3ccccc23)c1)CC(O
    )=O; c1ccc-2c(c1)Cc3c2ccc(c3)CCC(CC(=O)O
    )O; O=C(O)CC(O)CCc3ccc2c1ccccc1Cc2c3; O[
    CH](CCc1ccc2c(Cc3ccccc23)c1)CC(O)=O    		 (3S)-5-(9H-FLUOREN-2-YL)-3-HYDROXYPENTANOIC ACID
    6358
    577    		 0 C21 H16 F N3 O S InChI=1/C21H16FN3OS/c1-27
    (26)18-8-4-16(5-9-18)21-2
    4-19(14-2-6-17(22)7-3-14)
    20(25-21)15-10-12-23-13-1
    1-15/h2-13H,1H3,(H,24,25)
    /f/h25H;
    CDMGBJANTYXAIV-LNNLXFCOCS    		 C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2
    )c4ccc(F)cc4; C[S](=O)c1ccc(cc1)c2[nH]c(
    c3ccncc3)c(n2)c4ccc(F)cc4; CS(=O)c1ccc(c
    c1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4; Fc
    4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)c
    c4    		 4-[5-(4-FLUORO-PHENYL)-2-[4-METHANESULFINYL-PHENYL]-3H-IMIDAZOL-4-YL]-PYRIDINE;
    SB202190
    6359
    578
    DB07157
    ZINC000016052375    		 3 C21 H27 N2 O7 P InChI=1S/C21H27N2O7P/c1-1
    4(2)19(23-21(26)29-13-15-
    7-4-3-5-8-15)31(27,28)30-
    18(20(24)25)17-10-6-9-16(
    11-17)12-22/h3-11,14,18-1
    9H,12-13,22H2,1-2H3,(H,23
    ,26)(H,24,25)(H,27,28)/t1
    8-,19+/m0/s1;
    RTFGEFWZCFCODU-RBUKOAKNSA-N    		 O=P(O)(OC(c1cccc(c1)CN)C(=O)O)C(NC(=O)OC
    c2ccccc2)C(C)C; CC(C)C(NC(=O)OCc1ccccc1)
    P(=O)(O)OC(c2cccc(c2)CN)C(=O)O; CC(C)[CH
    ](NC(=O)OCc1ccccc1)[P](O)(=O)O[CH](C(O)=
    O)c2cccc(CN)c2; CC(C)[C@H](NC(=O)OCc1ccc
    cc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(CN)
    c2; CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)
    (O)O[C@@H](c2cccc(c2)CN)C(=O)O    		 (5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
    6360
    579
    CHEMBL3786180
    ZINC000083817334    		 1 C20 H24 F N3 O5 S InChI=1S/C20H24FN3O5S/c1-
    4-15-18(13(3)25)12(2)22-1
    9(15)20(26)23-14-5-6-16(2
    1)17(11-14)30(27,28)24-7-
    9-29-10-8-24/h5-6,11,22H,
    4,7-10H2,1-3H3,(H,23,26);
    RSEHJHAXRJAMML-UHFFFAOYSA-N    		 CCc1c(C(C)=O)c(nc1C(Nc2ccc(c(c2)S(N3CCOC
    C3)(=O)=O)F)=O)C; CCc1c(c([nH]c1C(=O)Nc2
    ccc(c(c2)S(=O)(=O)N3CCOCC3)F)C)C(=O)C; C
    Cc1c([nH]c(C)c1C(C)=O)C(=O)Nc2ccc(F)c(c2
    )[S](=O)(=O)N3CCOCC3    		 4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide
    6361
    57C
    CHEMBL3785935
    ZINC000084758786    		 1 C23 H31 N3 O4 S InChI=1S/C23H31N3O4S/c1-4
    -10-20-21(17(3)27)16(2)24
    -22(20)23(28)25-18-11-9-1
    2-19(15-18)31(29,30)26-13
    -7-5-6-8-14-26/h9,11-12,1
    5,24H,4-8,10,13-14H2,1-3H
    3,(H,25,28);
    XOMQXSYALMHLQP-UHFFFAOYSA-N    		 CCCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)
    N3CCCCCC3)C)C(=O)C; CCCc1c([nH]c(C)c1C(C
    )=O)C(=O)Nc2cccc(c2)[S](=O)(=O)N3CCCCCC3
    ; c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CCC)
    =O)S(N3CCCCCC3)(=O)=O    		 4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
    6362
    57D
    CHEMBL117
    DB15581
    ZINC000003872070    		 4 C15 H10 O4 InChI=1S/C15H10O4/c16-10-
    6-11(17)15-12(18)8-13(19-
    14(15)7-10)9-4-2-1-3-5-9/
    h1-8,16-17H;
    RTIXKCRFFJGDFG-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O; Oc1
    cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3; O=C1c3c(
    OC(=C1)c2ccccc2)cc(O)cc3O    		 chrysin;
    5,7-dihydroxy-2-phenyl-4H-chromen-4-one
    6363
    57E
    ZINC000263620435    		 1 C19 H21 N3 O4 S InChI=1S/C19H21N3O4S/c1-5
    -15-17(12(3)23)11(2)21-18
    (15)19(24)22-9-8-13-6-7-1
    4(10-16(13)22)27(25,26)20
    -4/h6-10,20-21H,5H2,1-4H3;
    FRIHRFHOIOFYKK-UHFFFAOYSA-N    		 CCc1c(c([nH]c1C(=O)n2ccc3c2cc(cc3)S(=O)(
    =O)NC)C)C(=O)C; CCc1c([nH]c(C)c1C(C)=O)C
    (=O)n2ccc3ccc(cc23)[S](=O)(=O)NC; CCc1c(
    c(nc1C(=O)n3c2cc(S(NC)(=O)=O)ccc2cc3)C)C
    (=O)C    		 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide
    6364
    57F
    CHEMBL3786700
    ZINC000263620308    		 1 C21 H29 N3 O5 S InChI=1S/C21H29N3O5S/c1-7
    -15-19(14(6)25)13(5)22-20
    (15)21(27)23-16-11-18(12(
    4)10-17(16)26)30(28,29)24
    (8-2)9-3/h10-11,22,26H,7-
    9H2,1-6H3,(H,23,27);
    CGYOKHBJOYVFIV-UHFFFAOYSA-N    		 CCc1c(c([nH]c1C(=O)Nc2cc(c(cc2O)C)S(=O)(
    =O)N(CC)CC)C)C(=O)C; CCc1c(C(C)=O)c(nc1C
    (Nc2c(cc(C)c(c2)S(N(CC)CC)(=O)=O)O)=O)C;
    CCN(CC)[S](=O)(=O)c1cc(NC(=O)c2[nH]c(C)
    c(C(C)=O)c2CC)c(O)cc1C    		 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
    6365
    57G
    CHEMBL3786031
    ZINC000263621357    		 1 C20 H27 N3 O6 S InChI=1S/C20H27N3O6S/c1-5
    -14-18(17(26)11-24)12(4)2
    1-19(14)20(27)22-15-10-13
    (8-9-16(15)25)30(28,29)23
    (6-2)7-3/h8-10,21,24-25H,
    5-7,11H2,1-4H3,(H,22,27);
    ZRRMTUAVTCNCOA-UHFFFAOYSA-N    		 CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]
    c(C)c(C(=O)CO)c2CC)c1; c1(c(ccc(c1)S(N(C
    C)CC)(=O)=O)O)NC(c2c(CC)c(C(=O)CO)c(n2)C
    )=O; CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O
    )(=O)N(CC)CC)C)C(=O)CO    		 N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide
    6366
    57H
    ZINC000025695689    		 1 C3 H7 O3 P InChI=1S/C3H7O3P/c1-2-3-7
    (4,5)6/h2H,1,3H2,(H2,4,5,
    6);
    RZKYDQNMAUSEDZ-UHFFFAOYSA-N    		 C=CCP(=O)(O)O; O[P](O)(=O)CC=C; P(O)(O)(
    =O)C\C=C    		 prop-2-en-1-ylphosphonic acid
    6367
    57I
    CHEMBL5175908    		 1 C22 H23 N O10 InChI=1S/C22H23NO10/c1-12
    -7-9-13(10-8-12)20(26)32-
    18-17(25)16(11-24)31-22(3
    0-2)19(18)33-21(27)14-5-3
    -4-6-15(14)23(28)29/h3-10
    ,16-19,22,24-25H,11H2,1-2
    H3/t16-,17+,18+,19+,22-/m
    1/s1;
    CFXAQLIZQHBOAM-NOYKIMNZSA-N    		 Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H
    ]([C@H]2OC(=O)c3ccccc3[N+](=O)[O-])OC)CO
    )O; Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3
    ccccc3[N+](=O)[O-])OC)CO)O; CO[CH]1O[CH]
    (CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1O
    C(=O)c3ccccc3[N+]([O-])=O; COC1OC(CO)C(O
    )C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccccc1[N+
    ]([O-])=O; CO[C@@H]1O[C@H](CO)[C@H](O)[C
    @H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc
    cc3[N+]([O-])=O    		 methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
    6368
    57J
    CHEMBL1091588
    ZINC000049087702    		 5 C24 H25 N3 O3 InChI=1S/C24H25N3O3/c1-14
    -9-19-20(28)12-24(30-21(1
    9)10-15(14)2)4-6-27(7-5-2
    4)23(29)17-8-16(3)22-18(1
    1-17)13-25-26-22/h8-11,13
    H,4-7,12H2,1-3H3,(H,25,26
    );
    PQQBCUZITMWICX-UHFFFAOYSA-N    		 N1(CCC2(CC1)Oc3cc(C)c(cc3C(=O)C2)C)C(c4c
    c(c5c(c4)cnn5)C)=O; Cc1cc(cc2c1[nH]nc2)C
    (=O)N3CCC4(CC3)CC(=O)c5cc(c(cc5O4)C)C; C
    c1cc2OC3(CCN(CC3)C(=O)c4cc(C)c5[nH]ncc5c
    4)CC(=O)c2cc1C    		 6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one
    6369
    57K
    CHEMBL3629705
    ZINC000263621261    		 4 C21 H28 N4 O3 InChI=1S/C21H28N4O3/c1-14
    -9-15(10-16-11-22-23-17(1
    4)16)18(26)24-7-5-21(6-8-
    24)12-25(13-21)19(27)28-2
    0(2,3)4/h9-11H,5-8,12-13H
    2,1-4H3,(H,22,23);
    YEEUURWABWXHDJ-UHFFFAOYSA-N    		 N3(C(c2cc(c1nncc1c2)C)=O)CCC4(CC3)CN(C4)
    C(OC(C)(C)C)=O; Cc1cc(cc2c1[nH]nc2)C(=O)
    N3CCC4(CC3)CN(C4)C(=O)OC(C)(C)C; Cc1cc(c
    c2cn[nH]c12)C(=O)N3CCC4(CC3)CN(C4)C(=O)O
    C(C)(C)C    		 tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
    6370
    57L
    CHEMBL3629719
    ZINC000263621349    		 4 C24 H34 N4 O3 InChI=1S/C24H34N4O3/c1-16
    -12-18(13-19-14-25-26-20(
    16)19)21(29)27-9-6-24(7-1
    0-27)8-11-28(17(24)2)22(3
    0)31-15-23(3,4)5/h12-14,1
    7H,6-11,15H2,1-5H3,(H,25,
    26)/t17-/m0/s1;
    ZOGULHIZBGRKQX-KRWDZBQOSA-N    		 Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CCN(C
    4C)C(=O)OCC(C)(C)C; C[C@@H]1N(CCC12CCN(C
    C2)C(=O)c3cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(
    C)C; N1(CCC2(CC1)C(C)N(CC2)C(=O)OCC(C)(C
    )C)C(c3cc(c4c(c3)cnn4)C)=O; Cc1cc(cc2c1[
    nH]nc2)C(=O)N3CCC4(CC3)CCN([C@H]4C)C(=O)
    OCC(C)(C)C; C[CH]1N(CCC12CCN(CC2)C(=O)c3
    cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(C)C    		 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
    6371
    57M
    CHEMBL1780216
    ZINC000169346987    		 1 C37 H61 N11 O16 InChI=1S/C37H61N11O16/c1-
    14(2)12-17(43-30(55)21(16
    -6-10-42-35(39)44-16)47-3
    6(60)46-20(15(3)4)32(56)5
    7)29(54)41-9-5-8-40-22(33
    (58)59)27(64-34-26(53)23(
    50)18(13-38)62-34)28-24(5
    1)25(52)31(63-28)48-11-7-
    19(49)45-37(48)61/h7,11,1
    4-18,20-28,31,34,40,50-53
    H,5-6,8-10,12-13,38H2,1-4
    H3,(H,41,54)(H,43,55)(H,5
    6,57)(H,58,59)(H3,39,42,4
    4)(H,45,49,61)(H2,46,47,6
    0)/t16-,17-,18+,20-,21-,2
    2-,23+,24-,25+,26+,27-,28
    -,31+,34-/m0/s1;
    RRTIONDZEJYWBN-VDXVSALRSA-N    		 CC(C)C[C@@H](C(=O)NCCCN[C@@H]([C@@H]([C@
    @H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=
    O)O)O)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O
    )O)C(=O)O)NC(=O)[C@H]([C@@H]4CCN=C(N4)N)
    NC(=O)N[C@@H](C(C)C)C(=O)O; CC(C)C[CH](N
    C(=O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)[CH]1
    CCN=C(N)N1)C(=O)NCCCN[CH]([CH](O[CH]2O[C
    H](CN)[CH](O)[CH]2O)[CH]3O[CH]([CH](O)[C
    H]3O)N4C=CC(=O)NC4=O)C(O)=O; CC(C)CC(C(=
    O)NCCCNC(C(C1C(C(C(O1)N2C=CC(=O)NC2=O)O)
    O)OC3C(C(C(O3)CN)O)O)C(=O)O)NC(=O)C(C4CC
    N=C(N4)N)NC(=O)NC(C(C)C)C(=O)O; C(CNC(C(
    CC(C)C)NC(=O)C(C1NC(N)=NCC1)NC(=O)NC(C(C
    )C)C(=O)O)=O)CNC(C(OC2C(O)C(C(O2)CN)O)C3
    C(O)C(C(O3)N4C=CC(NC4=O)=O)O)C(O)=O; CC(
    C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)
    C)C(O)=O)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@
    @H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@
    H]2O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=C
    C(=O)NC4=O)C(O)=O    		 Muraymycin D2;
    N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo -3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]am ino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine
    6372
    57N
    ZINC000020531026    		 4 C19 H15 N3 O2 S InChI=1S/C19H15N3O2S/c23-
    17(21-19-20-10-11-25-19)1
    6(13-6-2-1-3-7-13)22-12-1
    4-8-4-5-9-15(14)18(22)24/
    h1-11,16H,12H2,(H,20,21,2
    3)/t16-/m1/s1;
    PWRVRDCBFYLYFU-MRXNPFEDSA-N    		 c1ccc(cc1)C(C(=O)Nc2nccs2)N3Cc4ccccc4C3=
    O; O=C(Nc1sccn1)[CH](N2Cc3ccccc3C2=O)c4c
    cccc4; O=C(Nc1sccn1)[C@H](N2Cc3ccccc3C2=
    O)c4ccccc4; c1ccc(cc1)[C@H](C(=O)Nc2nccs
    2)N3Cc4ccccc4C3=O; c1(nccs1)NC(C(c2ccccc
    2)N4C(c3ccccc3C4)=O)=O    		 (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
    6373
    57O
    ZINC000584905103    		 8 C9 H11 N O4 InChI=1S/C9H11NO4/c1-4-6(
    3-7(11)12)10-9(14)5(2)8(4
    )13/h3H2,1-2H3,(H,11,12)(
    H2,10,13,14);
    AVBVBQSPVBVXPJ-UHFFFAOYSA-N    		 Cc1c(O)nc(CC(O)=O)c(C)c1O; Cc1c(O)nc(c(C
    )c1O)CC(O)=O; Cc1c(nc(c(c1O)C)O)CC(=O)O    		 (4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid
    6374
    57P
    CHEMBL3814575
    ZINC000210297498    		 1 C26 H23 N O2 InChI=1S/C26H23NO2/c28-24
    (29)15-16-27-23-14-13-21(
    18-11-12-18)17-22(23)25(1
    9-7-3-1-4-8-19)26(27)20-9
    -5-2-6-10-20/h1-10,13-14,
    17-18H,11-12,15-16H2,(H,2
    8,29);
    VTCPSZSCIMRYND-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3cc(ccc3n(c2c4ccccc4)CCC(=O
    )O)C5CC5; OC(=O)CCn1c2ccc(cc2c(c3ccccc3)
    c1c4ccccc4)C5CC5; c25c(n(CCC(=O)O)c(c1cc
    ccc1)c2c3ccccc3)ccc(C4CC4)c5    		 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid
    6375
    57Q
    CHEMBL1586017
    ZINC000000312117    		 1 C17 H15 N O2 InChI=1S/C17H15NO2/c19-17
    (20)10-11-18-15-9-5-4-8-1
    4(15)12-16(18)13-6-2-1-3-
    7-13/h1-9,12H,10-11H2,(H,
    19,20);
    CPWLVJORIJEUHI-UHFFFAOYSA-N    		 OC(=O)CCn1c2ccccc2cc1c3ccccc3; O=C(CCn1c
    (cc2c1cccc2)c3ccccc3)O; c1ccc(cc1)c2cc3c
    cccc3n2CCC(=O)O    		 3-(2-phenyl-1H-indol-1-yl)propanoic acid
    6376
    57R
    ZINC000263620304    		 1 C19 H26 N4 O4 InChI=1S/C19H26N4O4/c1-12
    (2)20-18(24)27-15-9-10-19
    (3,25)17-16(15)21-22-23(1
    7)11-13-5-7-14(26-4)8-6-1
    3/h5-8,12,15,25H,9-11H2,1
    -4H3,(H,20,24)/t15-,19+/m
    0/s1;
    CDAJJINZTVFCPA-HNAYVOBHSA-N    		 CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)
    (C)O; COc1ccc(Cn2nnc3[C@H](CC[C@@](C)(O)
    c23)OC(=O)NC(C)C)cc1; CC(C)NC(=O)O[C@H]1
    CC[C@@](c2c1nnn2Cc3ccc(cc3)OC)(C)O; COc1
    ccc(Cn2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(
    C)C)cc1; OC3(CCC(OC(=O)NC(C)C)c1c3n(nn1)
    Cc2ccc(cc2)OC)C    		 (4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
    6377
    57S
    ZINC000263614816    		 4 C13 H26 N O13 P InChI=1S/C13H26NO13P/c1-5
    (17)14-9-12(21)11(20)7(3-
    16)26-13(9)27-8(4-25-28(2
    2,23)24)10(19)6(18)2-15/h
    6-13,15-16,18-21H,2-4H2,1
    H3,(H,14,17)(H2,22,23,24)
    /t6-,7+,8+,9+,10-,11+,12+
    ,13-/m0/s1;
    VRKCYAMLHZHZPR-BXGOZMQFSA-N    		 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO
    )O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C
    @@H](O)CO; C1(C(NC(C)=O)C(C(C(O1)CO)O)O)
    OC(COP(O)(O)=O)C(O)C(CO)O; CC(=O)N[C@@H]
    1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](COP(=O
    )(O)O)[C@H]([C@H](CO)O)O)CO)O)O; CC(=O)N
    [CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](C
    O[P](O)(O)=O)[CH](O)[CH](O)CO; CC(=O)NC1
    C(C(C(OC1OC(COP(=O)(O)O)C(C(CO)O)O)CO)O)
    O    		 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol;
    4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol;
    4-O-[2-acetamido-2-deoxy-beta-D-glucosyl]-5-O-phosphono-D-ribitol;
    4-O-[2-acetamido-2-deoxy-D-glucosyl]-5-O-phosphono-D-ribitol;
    4-O-[2-acetamido-2-deoxy-glucosyl]-5-O-phosphono-D-ribitol
    6378
    57T
    ZINC000263620974    		 2 C18 H12 I2 O4 S2 InChI=1S/C18H12I2O4S2/c19
    -13-5-1-11(2-6-13)9-15(17
    (21)22)25-26-16(18(23)24)
    10-12-3-7-14(20)8-4-12/h1
    -10H,(H,21,22)(H,23,24)/b
    15-9-,16-10+;
    RLKZEUBAGNQDNM-CKOAPEAFSA-N    		 OC(=O)\C(SS\C(=C/c1ccc(I)cc1)C(O)=O)=C/c
    2ccc(I)cc2; OC(=O)C(SSC(=Cc1ccc(I)cc1)C(
    O)=O)=Cc2ccc(I)cc2; c1c(ccc(c1)I)[C@H]=C
    (C(O)=O)SSC(C(O)=O)=[C@H]c2ccc(cc2)I; c1
    cc(ccc1/C=C(\C(=O)O)/SS/C(=C\c2ccc(cc2)I
    )/C(=O)O)I; c1cc(ccc1C=C(C(=O)O)SSC(=Cc2
    ccc(cc2)I)C(=O)O)I    		 (2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]
    6379
    57U
    CHEMBL3735431
    ZINC000263621285    		 2 C11 H14 N4 O2 S InChI=1S/C11H14N4O2S/c1-2
    -12-10(17)15-11-14-8(6-16
    )9(18-11)7-4-3-5-13-7/h3-
    5,13,16H,2,6H2,1H3,(H2,12
    ,14,15,17);
    YLSYQKDIZQYYGN-UHFFFAOYSA-N    		 CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)CO; c2(sc(
    c1cccn1)c(CO)n2)NC(=O)NCC; CCNC(=O)Nc1sc
    (c(CO)n1)c2[nH]ccc2    		 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea
    6380
    57V
    CHEMBL3736029
    ZINC000263620681    		 1 C17 H17 N5 O S InChI=1S/C17H17N5OS/c1-2-
    19-16(23)22-17-21-14(8-7-
    12-5-3-9-18-11-12)15(24-1
    7)13-6-4-10-20-13/h3-11,2
    0H,2H2,1H3,(H2,19,21,22,2
    3)/b8-7+;
    KXSSNSOHTLLWNT-BQYQJAHWSA-N    		 CCNC(=O)Nc1sc(c2[nH]ccc2)c(C=Cc3cccnc3)n
    1; CCNC(=O)Nc1sc(c2[nH]ccc2)c(/C=C/c3ccc
    nc3)n1; CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)/C
    =C/c3cccnc3; CCNC(=O)Nc1nc(c(s1)c2ccc[nH
    ]2)C=Cc3cccnc3; O=C(NCC)Nc2sc(c(\C=C\c1c
    ccnc1)n2)c3nccc3    		 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea
    6381
    57W
    CHEMBL3736222
    ZINC000263620434    		 2 C20 H18 N6 O InChI=1S/C20H18N6O/c1-2-2
    2-20(27)25-16-13-26(18-7-
    3-4-9-23-18)17-10-15(12-2
    4-19(16)17)14-6-5-8-21-11
    -14/h3-13H,2H2,1H3,(H2,22
    ,25,27);
    FRDSIJNIQUPVHU-UHFFFAOYSA-N    		 CCNC(=O)Nc1cn(c2c1ncc(c2)c3cccnc3)c4cccc
    n4; CCNC(=O)Nc1cn(c2ccccn2)c3cc(cnc13)c4
    cccnc4; O=C(NCC)Nc3c2ncc(c1cnccc1)cc2n(c
    3)c4ncccc4    		 1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
    6382
    57X
    CHEMBL3810359
    ZINC000205861192    		 2 C17 H15 N5 O S InChI=1S/C17H15N5OS/c1-2-
    8-22-14(23)6-5-12-15(20-2
    1-16(12)22)13-10-19-17(24
    -13)11-4-3-7-18-9-11/h3-7
    ,9-10H,2,8H2,1H3,(H,20,21
    );
    VOOCDNWLHBWIJZ-UHFFFAOYSA-N    		 CCCN1C(=O)C=Cc2c1[nH]nc2c3sc(nc3)c4cccnc
    4; C=1C(N(c2c(C=1)c(nn2)c4sc(c3cccnc3)nc
    4)CCC)=O; CCCN1c2c(c(n[nH]2)c3cnc(s3)c4c
    ccnc4)C=CC1=O    		 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
    6383
    57Y
    CHEMBL3739628
    ZINC000263621320    		 2 C19 H16 N4 O4 S InChI=1S/C19H16N4O4S/c1-2
    -3-10-12(24)5-4-11-15(10)
    22-23-16(11)14-8-21-18(28
    -14)9-6-13(25)17(19(26)27
    )20-7-9/h4-8,24-25H,2-3H2
    ,1H3,(H,22,23)(H,26,27);
    YZWBQSFGTLQFTB-UHFFFAOYSA-N    		 c1c2c(c(CCC)c(c1)O)nnc2c4cnc(c3cc(c(nc3)
    C(=O)O)O)s4; CCCc1c(ccc2c1n[nH]c2c3cnc(s
    3)c4cc(c(nc4)C(=O)O)O)O; CCCc1c(O)ccc2c(
    [nH]nc12)c3sc(nc3)c4cnc(C(O)=O)c(O)c4    		 3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
    6384
    57Z
    ZINC000261101244    		 2 C21 H23 N3 O3 S InChI=1S/C21H23N3O3S/c1-1
    3-9-14(2)19-15(10-13)11-1
    6(20(27)23-19)12-24(7-8-2
    5)21(28)22-17-3-5-18(26)6
    -4-17/h3-6,9-11,25-26H,7-
    8,12H2,1-2H3,(H,22,28)(H,
    23,27);
    GJJDKMIHKNXATK-UHFFFAOYSA-N    		 Cc1cc(C)c2NC(=O)C(=Cc2c1)CN(CCO)C(=S)Nc3
    ccc(O)cc3; O=C2Nc1c(C)cc(cc1C=C2CN(CCO)C
    (=S)Nc3ccc(cc3)O)C; Cc1cc(c2c(c1)C=C(C(=
    O)N2)CN(CCO)C(=S)Nc3ccc(cc3)O)C    		 1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea
    6385
    580
    CHEMBL121790
    DB04480
    ZINC000012504364    		 1 C18 H16 F N3 InChI=1S/C18H16FN3/c1-12-
    4-2-5-15(20-12)18-17(13-7
    -9-14(19)10-8-13)16-6-3-1
    1-22(16)21-18/h2,4-5,7-10
    H,3,6,11H2,1H3;
    NBDZLUOYAAVYHF-UHFFFAOYSA-N    		 Fc4ccc(c1c(nn2c1CCC2)c3nc(ccc3)C)cc4; Cc
    1cccc(n1)c2c(c3n(n2)CCC3)c4ccc(cc4)F; Cc
    1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4    		 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE
    6386
    581
    CHEMBL2040562
    ZINC000084704406    		 8 C13 H11 N3 O5 InChI=1S/C13H11N3O5/c1-6(
    17)14-8-4-2-3-7(5-8)11-15
    -9(13(20)21)10(18)12(19)1
    6-11/h2-5,18H,1H3,(H,14,1
    7)(H,20,21)(H,15,16,19);
    YVWVRDSWELUHOD-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)C2=NC(=C(C(=O)N2)O)C(=O
    )O; O=C2C(O)=C(N=C(c1cccc(NC(=O)C)c1)N2)
    C(=O)O; CC(=O)Nc1cccc(c1)C2=NC(=C(O)C(=O
    )N2)C(O)=O    		 2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
    6387
    582
    DB07158
    ZINC000005686913    		 1 C13 H13 N3 O InChI=1S/C13H13N3O/c1-3-1
    6-10-7-5-4-6-9(10)12-11(1
    3(16)17)8(2)14-15-12/h4-7
    H,3H2,1-2H3,(H,14,15);
    ASEHARDUZDZEKS-UHFFFAOYSA-N    		 O=C2N(c1c(cccc1)c3c2c(nn3)C)CC; CCN1C(=O
    )c2c(C)n[nH]c2c3ccccc13; CCN1c2ccccc2-c3
    c(c(n[nH]3)C)C1=O    		 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE
    6388
    583
    CHEMBL3604771
    ZINC000263620412    		 1 C15 H12 N2 O2 InChI=1S/C15H12N2O2/c18-1
    2-5-1-10(2-6-12)14-9-16-1
    7-15(14)11-3-7-13(19)8-4-
    11/h1-9,18-19H,(H,16,17);
    FHGTUVGVZRNUDB-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2c[nH]nc2c3ccc(O)cc3; c1(c(n
    nc1)c2ccc(O)cc2)c3ccc(O)cc3; c1cc(ccc1c2
    c[nH]nc2c3ccc(cc3)O)O    		 4,4'-(1H-pyrazole-3,4-diyl)diphenol
    6389
    584
    CHEMBL3604889
    ZINC000033359423    		 4 C19 H23 F2 N5 O2 InChI=1S/C19H23F2N5O2/c1-
    10(2)5-6-26-11(3)18(28)25
    (4)15-9-22-19(24-17(15)26
    )23-12-7-13(20)16(27)14(2
    1)8-12/h7-11,27H,5-6H2,1-
    4H3,(H,22,23,24)/t11-/m1/
    s1;
    DTEKTGDVSARYDS-LLVKDONJSA-N    		 CC(C)CCN1[CH](C)C(=O)N(C)c2cnc(Nc3cc(F)c
    (O)c(F)c3)nc12; C[C@@H]1C(=O)N(c2cnc(nc2
    N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C; CC(C)CCN
    1[C@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)
    c3)nc12; c2(Nc1cc(F)c(O)c(c1)F)ncc3c(n2)
    N(CCC(C)C)C(C(=O)N3C)C; CC1C(=O)N(c2cnc(
    nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C    		 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
    6390
    585
    CHEMBL475251
    DB07159
    ZINC000006745792    		 2 C22 H23 F N6 O5 InChI=1S/C22H23FN6O5/c1-2
    2(2)20(30)28-19-13(34-22)
    6-7-16(27-19)26-18-12(23)
    10-24-21(29-18)25-11-8-14
    (31-3)17(33-5)15(9-11)32-
    4/h6-10H,1-5H3,(H3,24,25,
    26,27,28,29,30);
    NHHQJBCNYHBUSI-UHFFFAOYSA-N    		 CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c
    (c(c4)OC)OC)OC)F)O1)C; COc1cc(Nc2ncc(F)c
    (Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
    ; Fc1cnc(nc1Nc2nc3NC(=O)C(Oc3cc2)(C)C)Nc
    4cc(OC)c(OC)c(OC)c4    		 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
    6391
    586
    CHEMBL573106
    ZINC000150341140    		 3 C43 H51 F2 N5 O9 S InChI=1S/C43H51F2N5O9S/c1
    -26(2)39(43(55)46-24-28-1
    3-9-7-10-14-28)49-42(54)3
    8(58-5)23-37(51)36(25-59-
    35-21-32(44)20-33(45)22-3
    5)48-41(53)31-17-30(18-34
    (19-31)50(4)60(6,56)57)40
    (52)47-27(3)29-15-11-8-12
    -16-29/h7-22,26-27,36-39,
    51H,23-25H2,1-6H3,(H,46,5
    5)(H,47,52)(H,48,53)(H,49
    ,54)/t27-,36+,37+,38-,39+
    /m1/s1;
    IEIHXPJWOSDLBU-VWMOWEEZSA-N    		 CC(C)C(C(=O)NCc1ccccc1)NC(=O)C(CC(C(COc2
    cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(
    =O)C)C(=O)NC(C)c4ccccc4)O)OC; CC(C)[C@@H
    ](C(=O)NCc1ccccc1)NC(=O)[C@@H](C[C@@H]([
    C@H](COc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N
    (C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccccc4)O)O
    C; CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)
    c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3cccc
    c3)N(C)[S](C)(=O)=O)C(=O)N[C@@H](C(C)C)C
    (=O)NCc4ccccc4; CO[CH](C[CH](O)[CH](COc1
    cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[CH]
    (C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)N[CH](
    C(C)C)C(=O)NCc4ccccc4; O=C(NCc1ccccc1)C(
    NC(=O)C(OC)CC(O)C(NC(=O)c3cc(C(=O)NC(c2c
    cccc2)C)cc(N(C)S(=O)(=O)C)c3)COc4cc(F)cc
    (F)c4)C(C)C    		 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANES ULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE;
    N-{(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-1-[(3,5-difluorophenoxy)methyl]-2-hydroxy-4-methoxy-5- oxopentyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
    6392
    587
    DB03621
    ZINC000169290591    		 2 C52 H76 N2 O13 InChI=1S/C52H76N2O13/c1-1
    1-35-23-29(2)46(57)30(3)2
    4-44(63-9)48-45(64-10)25-
    32(5)52(61,67-48)49(58)50
    (59)54-20-13-12-14-39(54)
    51(60)66-47(33(6)40(55)28
    -41(35)56)31(4)22-34-15-1
    8-42(43(26-34)62-8)65-37-
    16-17-38-36(27-37)19-21-5
    3(38)7/h16-17,19,21-23,27
    ,30,32-35,39-40,42-48,55,
    57,61H,11-15,18,20,24-26,
    28H2,1-10H3/b29-23+,31-22
    +/t30-,32-,33-,34+,35-,39
    +,40+,42-,43-,44+,45+,46-
    ,47-,48-,52-/m1/s1;
    APSPCHLQXFEUHG-CPBVNLROSA-N    		 O=C5C(=O)N1CCCCC1C(=O)OC(C(=C/C4CCC(Oc3c
    c2ccn(c2cc3)C)C(OC)C4)/C)C(C)C(O)CC(=O)C
    (C=C(C(O)C(CC(OC)C6OC5(O)C(C)CC6OC)C)C)C
    C; CCC1C=C(C(C(CC(C2C(CC(C(O2)(C(=O)C(=O
    )N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC
    (C(C4)OC)Oc5ccc6c(c5)ccn6C)C)O)C)OC)OC)C
    )O)C; CC[CH]1C=C(C)[CH](O)[CH](C)C[CH](O
    C)[CH]2O[C](O)([CH](C)C[CH]2OC)C(=O)C(=O
    )N3CCCC[CH]3C(=O)O[CH]([CH](C)[CH](O)CC1
    =O)C(C)=C[CH]4CC[CH](Oc5ccc6n(C)ccc6c5)[
    CH](C4)OC; CC[C@@H]1C=C([C@H]([C@@H](C[C
    @@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)
    C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@
    H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H]
    (C4)OC)Oc5ccc6c(c5)ccn6C)/C)O)C)OC)OC)C)
    O)C; CC[C@@H]1/C=C(C)/[C@@H](O)[C@H](C)C
    [C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2
    OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C
    @H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C
    @@H](Oc5ccc6n(C)ccc6c5)[C@@H](C4)OC    		 C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN;
    L-709,587
    6393
    588
    CHEMBL549752
    ZINC000014954168    		 1 C27 H32 N4 O9 S InChI=1S/C27H32N4O9S/c1-3
    -4-7-14-29-24(33)20(30-41
    (2,39)40)16-17-10-12-21(1
    8(15-17)11-13-23(28)32)31
    (25(34)27(37)38)22-9-6-5-
    8-19(22)26(35)36/h5-6,8-1
    3,15,20,30H,3-4,7,14,16H2
    ,1-2H3,(H2,28,32)(H,29,33
    )(H,35,36)(H,37,38)/b13-1
    1+/t20-/m0/s1;
    FSRCMOQVSVRBJH-RPAADVPWSA-N    		 O=C(N(c1ccc(cc1\C=C\C(=O)N)CC(C(=O)NCCCC
    C)NS(=O)(=O)C)c2ccccc2C(=O)O)C(=O)O; CCC
    CCNC(=O)C(Cc1ccc(c(c1)C=CC(=O)N)N(c2cccc
    c2C(=O)O)C(=O)C(=O)O)NS(=O)(=O)C; CCCCCN
    C(=O)[C@H](Cc1ccc(c(c1)\C=C\C(=O)N)N(c2c
    cccc2C(=O)O)C(=O)C(=O)O)NS(=O)(=O)C; CCC
    CCNC(=O)[CH](Cc1ccc(N(C(=O)C(O)=O)c2cccc
    c2C(O)=O)c(C=CC(N)=O)c1)N[S](C)(=O)=O; C
    CCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2c
    cccc2C(O)=O)c(\C=C\C(N)=O)c1)N[S](C)(=O)
    =O    		 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID;
    COMPOUND 17
    6394
    589
    CHEMBL1644639
    ZINC000066252527    		 1 C28 H31 N5 O2 InChI=1S/C28H31N5O2/c34-2
    8-32(25-11-10-20-6-4-5-7-
    21(20)18-25)27(31-33(28)2
    4-13-16-35-17-14-24)22-12
    -15-29-26(19-22)30-23-8-2
    -1-3-9-23/h4-7,10-12,15,1
    8-19,23-24H,1-3,8-9,13-14
    ,16-17H2,(H,29,30);
    YZJYYYWPZRYBLV-UHFFFAOYSA-N    		 O=C1N(N=C(N1c2ccc3ccccc3c2)c4ccnc(NC5CCC
    CC5)c4)C6CCOCC6; O=C5N(N=C(c2ccnc(NC1CCC
    CC1)c2)N5c4cc3ccccc3cc4)C6CCOCC6; c1ccc2
    cc(ccc2c1)N3C(=NN(C3=O)C4CCOCC4)c5ccnc(c
    5)NC6CCCCC6    		 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
    6395
    58A    		 13 C48 H85 N3 O15 P2 InChI=1S/C48H85N3O15P2/c1
    -3-5-7-9-11-13-15-17-19-2
    1-23-25-27-29-31-33-43(52
    )61-37-40(64-44(53)34-32-
    30-28-26-24-22-20-18-16-1
    4-12-10-8-6-4-2)38-62-67(
    57,58)66-68(59,60)63-39-4
    1-45(54)46(55)47(65-41)51
    -36-35-42(49)50-48(51)56/
    h17-20,35-36,40-41,45-47,
    54-55H,3-16,21-34,37-39H2
    ,1-2H3,(H,57,58)(H,59,60)
    (H2,49,50,56)/b19-17+,20-
    18+/t40-,41-,45-,46-,47-/
    m1/s1;
    WVVFFOKRFKIBHD-ZIPNUMAKSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=
    O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)
    N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCCCCC
    ; O=C1N(C=CC(=N1)N)C2OC(C(C2O)O)COP(=O)(
    O)OP(O)(OCC(COC(CCCCCCC\C=C\CCCCCCCC)=O)
    OC(CCCCCCCC=[C@H]CCCCCCCC)=O)=O; CCCCCCC
    C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=
    O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=
    CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
    ; CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O
    P(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
    )OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC/C=C/
    CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[P](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C
    C(=NC2=O)N)OC(=O)CCCCCCC\C=C\CCCCCCCC    		 5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine;
    cytidinediphosphate-dioleoylglycerol;
    CDP-1,2-dioleoyl-sn-glycerol
    6396
    58B
    CHEMBL1221945
    ZINC000002560935    		 2 C8 H15 N3 O4 InChI=1S/C8H15N3O4/c1-4(9
    )8(15)11-5(7(10)14)2-3-6(
    12)13/h4-5H,2-3,9H2,1H3,(
    H2,10,14)(H,11,15)(H,12,1
    3)/t4-,5+/m0/s1;
    NKUHWWPUOXOIIR-CRCLSJGQSA-N    		 C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)N; C
    [CH](N)C(=O)N[CH](CCC(O)=O)C(N)=O; C(C(N
    C(C(N)C)=O)C(N)=O)CC(O)=O; CC(C(=O)NC(CC
    C(=O)O)C(=O)N)N; C[C@H](N)C(=O)N[C@H](CC
    C(O)=O)C(N)=O    		 L-alanyl-D-alpha-glutamine
    6397
    58C
    CHEMBL4776173    		 3 C21 H21 N5 O2 InChI=1S/C21H21N5O2/c27-1
    5-5-7-16(8-6-15)28-19-3-1
    -2-13-11-22-21(26-20(13)1
    9)25-14-4-9-17-18(10-14)2
    4-12-23-17/h1-4,9-12,15-1
    6,27H,5-8H2,(H,23,24)(H,2
    2,25,26)/t15-,16+;
    FYWRWBSYRGSWIQ-IYBDPMFKSA-N    		 c1cc2cnc(nc2c(c1)OC3CCC(CC3)O)Nc4ccc5c(c
    4)nc[nH]5; O[CH]1CC[CH](CC1)Oc2cccc3cnc(
    Nc4ccc5[nH]cnc5c4)nc23; c12cccc(c1nc(nc2
    )Nc4ccc3c(ncn3)c4)OC5CCC(CC5)O; O[C@H]1C
    C[C@H](CC1)Oc2cccc3cnc(Nc4ccc5[nH]cnc5c4
    )nc23    		 cis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol
    6398
    58D
    ZINC000013429863    		 2 C18 H18 N2 O3 InChI=1S/C18H18N2O3/c1-20
    -16(11-12-7-9-13(23-2)10-
    8-12)17(21)19-15-6-4-3-5-
    14(15)18(20)22/h3-10,16H,
    11H2,1-2H3,(H,19,21)/t16-
    /m0/s1;
    UOYDZPKQPOLDIR-INIZCTEOSA-N    		 CN1[C@H](C(=O)Nc2ccccc2C1=O)Cc3ccc(cc3)O
    C; COc1ccc(C[CH]2N(C)C(=O)c3ccccc3NC2=O)
    cc1; CN1C(C(=O)Nc2ccccc2C1=O)Cc3ccc(cc3)
    OC; COc1ccc(C[C@@H]2N(C)C(=O)c3ccccc3NC2
    =O)cc1; C2(N(C(Cc1ccc(cc1)OC)C(=O)Nc3c2c
    ccc3)C)=O    		 (3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
    6399
    58E
    ZINC000584905127    		 1 C20 H22 N4 O InChI=1S/C20H22N4O/c1-12-
    16-7-6-15-17(13-5-4-8-22-
    11-13)24(3)23-19(15)20(16
    ,2)9-14(10-21)18(12)25/h4
    -5,8,11-12,16,25H,6-7,9H2
    ,1-3H3/t12-,16-,20-/m0/s1;
    IQRJTLOGKWCNQB-APXLUKDGSA-N    		 CC1C2CCc3c(n(nc3C2(CC(=C1O)C#N)C)C)c4ccc
    nc4; C[C@H]1[C@@H]2CCc3c(nn(C)c3c4cccnc4
    )[C@@]2(C)CC(=C1O)C#N; C[CH]1[CH]2CCc3c(
    nn(C)c3c4cccnc4)[C]2(C)CC(=C1O)C#N; OC=4
    C(C)C3CCc1c(nn(c1c2cccnc2)C)C3(C)CC=4C#N
    ; C[C@H]1[C@@H]2CCc3c(n(nc3[C@]2(CC(=C1O
    )C#N)C)C)c4cccnc4    		 (5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile
    6400
    58F
    ZINC000113618708    		 0 C25 H23 I N6 InChI=1S/C25H23IN6/c1-31-
    10-12-32(13-11-31)19-7-9-
    21-23(15-19)30-25(28-21)1
    7-4-8-20-22(14-17)29-24(2
    7-20)16-2-5-18(26)6-3-16/
    h2-9,14-15H,10-13H2,1H3,(
    H,27,29)(H,28,30);
    WSBVZEKIZWIJQO-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([n
    H]c5c4)c6ccc(I)cc6; CN1CCN(CC1)c2ccc3c(c
    2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6
    )I; c1(I)ccc(cc1)c2nc3c(n2)ccc(c3)c4nc5c
    (n4)ccc(c5)N6CCN(CC6)C    		 p-iodo Hoechst;
    2'-(4-iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole
    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)(download the PDF file).
  • 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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