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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
    11201
    93C
    CHEMBL4238290    		 4 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c26-1
    8-5-3-11-25(18)16-8-6-15(
    7-9-16)24-20(27)14-12-22-
    19(23-13-14)17-4-1-2-10-2
    1-17/h1-2,4,6-10,12-13H,3
    ,5,11H2,(H,24,27);
    MYYXEGDPWAHVAZ-UHFFFAOYSA-N    		 c1ccnc(c1)c4ncc(C(=O)Nc3ccc(N2C(=O)CCC2)
    cc3)cn4; O=C1CCCN1c2ccc(NC(=O)c3cnc(nc3)
    c4ccccn4)cc2; c1ccnc(c1)c2ncc(cn2)C(=O)N
    c3ccc(cc3)N4CCCC4=O    		 N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
    11202
    93D    		 0 C9 H15 N4 O6 P InChI=1S/C9H15N4O6P/c10-8
    -4(2-12-9(11)13-8)6-1-5(1
    4)7(19-6)3-18-20(15,16)17
    /h2,5-7,14H,1,3H2,(H2,15,
    16,17)(H4,10,11,12,13)/t5
    -,6+,7+/m0/s1;
    MXGZIYVRSFKADT-RRKCRQDMSA-N    		 Nc1ncc([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)c(N)n1; P(OCC1C(O)CC(O1)c2cnc(nc2N)N)(
    O)(=O)O; c1c(c(nc(n1)N)N)C2CC(C(O2)COP(=
    O)(O)O)O; c1c(c(nc(n1)N)N)[C@H]2C[C@@H](
    [C@H](O2)COP(=O)(O)O)O; Nc1ncc([C@H]2C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O2)c(N)n1    		 (1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol
    11203
    93E
    ZINC000019737460    		 2 C5 H5 Cl N2 InChI=1S/C5H5ClN2/c6-4-2-
    1-3-8-5(4)7/h1-3H,(H2,7,8
    );
    RZJPBQGRCNJYBU-UHFFFAOYSA-N    		 Nc1ncccc1Cl; c1cc(c(nc1)N)Cl 3-chloranylpyridin-2-amine
    11204
    93F    		 1 C24 H31 N3 O InChI=1S/C24H31N3O/c1-25-
    15-16-27-21-12-14-26(13-6
    -8-18-7-3-4-11-23(18)28-2
    )17-20(21)19-9-5-10-22(25
    )24(19)27/h3-5,7,9-11,20-
    21H,6,8,12-17H2,1-2H3/t20
    -,21-/m0/s1;
    WFYFRJAKNJVZMP-SFTDATJTSA-N    		 COc1ccccc1CCCN2CC[CH]3[CH](C2)c4cccc5N(C
    )CCN3c45; CN1CCN2c3c1cccc3C4C2CCN(C4)CCC
    c5ccccc5OC; COc1ccccc1CCCN2CC[C@H]3[C@@H
    ](C2)c4cccc5N(C)CCN3c45; CN1CCN2c3c1cccc
    3[C@H]4[C@@H]2CCN(C4)CCCc5ccccc5OC    		 (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene
    11205
    93G
    ZINC000095921274    		 1 C15 H15 N6 O4 InChI=1S/C15H14N6O4/c1-20
    -6-21(13-11(20)14(25)19-1
    5(17)18-13)5-10(23)7-2-3-
    9(22)8(4-7)12(16)24/h2-4,
    6H,5H2,1H3,(H5-,16,17,18,
    19,22,23,24,25)/p+1;
    RSZNPUKMOKHZOH-UHFFFAOYSA-O    		 Cn1c[n+](c2c1C(=O)NC(=N2)N)CC(=O)c3ccc(c
    (c3)C(=O)N)O; O=C(N)c1c(O)ccc(c1)C(=O)C[
    n+]3c2N=C(NC(=O)c2n(c3)C)N; Cn1c[n+](CC(
    =O)c2ccc(O)c(c2)C(N)=O)c3N=C(N)NC(=O)c13    		 9-N-(3-CARBOXY-4-HYDROXYPHENYL)KETOMETHYL-7-N-METHYLGUANINE
    11206
    93H    		 3 C17 H21 N O3 InChI=1S/C17H21NO3/c1-21-
    15-5-2-13(3-6-15)8-10-18-
    11-9-14-4-7-16(19)17(20)1
    2-14/h2-7,12,18-20H,8-11H
    2,1H3;
    YUWZXUMQIZRXEN-UHFFFAOYSA-N    		 COc1ccc(CCNCCc2ccc(O)c(O)c2)cc1; COc1ccc
    (cc1)CCNCCc2ccc(c(c2)O)O    		 4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-diol
    11207
    93I
    CHEMBL1957875
    ZINC000019862652    		 1 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c1-15
    -12-18(16(2)22-17-6-4-3-5
    -7-17)21-23-19(13-20(26)2
    5(21)14-15)24-8-10-27-11-
    9-24/h3-7,12-14,16,22H,8-
    11H2,1-2H3/t16-/m1/s1;
    CPRAGQJXBLMUEL-MRXNPFEDSA-N    		 CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)Nc3ccccc3)
    N4CCOCC4; CC(Nc1ccccc1)C1=CC(C)=CN2C1=NC
    (=CC2=O)N1CCOCC1; C[C@@H](Nc1ccccc1)C2=C
    C(=CN3C(=O)C=C(N=C23)N4CCOCC4)C; C[CH](N
    c1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOC
    C4)C; CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C
    )Nc3ccccc3)N4CCOCC4    		 7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one
    11208
    93J
    CHEMBL607707
    DB05524
    ZINC000000602803    		 3 C24 H23 Cl F N5 O2 InChI=1S/C24H23ClFN5O2/c1
    -4-33-22-12-20-17(11-21(2
    2)30-23(32)6-5-9-31(2)3)2
    4(15(13-27)14-28-20)29-16
    -7-8-19(26)18(25)10-16/h5
    -8,10-12,14H,4,9H2,1-3H3,
    (H,28,29)(H,30,32)/b6-5+;
    WVUNYSQLFKLYNI-AATRIKPKSA-N    		 CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C
    #N)Nc3ccc(c(c3)Cl)F; c21c(cc(OCC)c(NC([C
    @H]=CCN(C)C)=O)c1)ncc(c2Nc3cc(c(cc3)F)Cl
    )C#N; CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3
    )c2cc1NC(=O)C=CCN(C)C; CCOc1cc2c(cc1NC(=
    O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F
    ; CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c
    c1NC(=O)/C=C/CN(C)C    		 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
    11209
    93K
    ZINC000021987657    		 1 C7 H9 N3 O InChI=1S/C7H9N3O/c8-5-2-1
    -4(7(10)11)3-6(5)9/h1-3H,
    8-9H2,(H2,10,11);
    RGJXMMUQTCONEI-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)N)N)N; NC(=O)c1ccc(N)c(N)
    c1    		 3,4-bis(azanyl)benzamide
    11210
    93L
    CHEMBL5077167    		 1 C24 H28 N8 O2 InChI=1S/C24H28N8O2/c1-14
    -27-28-22-18(26-16-7-9-30
    (2)10-8-16)12-19(29-32(14
    )22)24(34)31-20-11-15-5-3
    -4-6-17(15)21(31)13-25-23
    (20)33/h3-6,12,16,20-21,2
    6H,7-11,13H2,1-2H3,(H,25,
    33)/t20-,21-/m0/s1;
    JFALEKLXZVKEKY-SFTDATJTSA-N    		 Cc1nnc2n1nc(cc2NC3CCN(CC3)C)C(=O)N4[C@H]
    5Cc6ccccc6[C@@H]4CNC5=O; CN1CCC(CC1)Nc2c
    c(nn3c(C)nnc23)C(=O)N4[C@H]5CNC(=O)[C@@H
    ]4Cc6ccccc56; CN1CCC(CC1)Nc2cc(nn3c(C)nn
    c23)C(=O)N4[CH]5CNC(=O)[CH]4Cc6ccccc56;
    Cc1nnc2n1nc(cc2NC3CCN(CC3)C)C(=O)N4C5Cc6
    ccccc6C4CNC5=O    		 (1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
    11211
    93M    		 1 C39 H59 N10 O21 P3 S InChI=1S/C39H59N10O21P3S/
    c1-39(2,20-67-73(64,65)70
    -72(62,63)66-18-25-32(69-
    71(59,60)61)31(54)37(68-2
    5)49-22-47-30-34(40)45-21
    -46-35(30)49)33(55)36(56)
    43-13-11-26(50)42-14-15-7
    4-19-29(53)41-12-7-6-10-2
    4(38(57)58)48-28(52)17-44
    -27(51)16-23-8-4-3-5-9-23
    /h3-5,8-9,21-22,24-25,31-
    33,37,54-55H,6-7,10-20H2,
    1-2H3,(H,41,53)(H,42,50)(
    H,43,56)(H,44,51)(H,48,52
    )(H,57,58)(H,62,63)(H,64,
    65)(H2,40,45,46)(H2,59,60
    ,61)/t24-,25+,31+,32+,33-
    ,37+/m0/s1;
    UWVFJLUZBIMSSQ-RYFVFCQRSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCC[
    CH](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O; CC(C)
    (COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[
    C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCCC[C@@H](
    C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)O; O=C(NCC
    (NC(CCCCNC(=O)CSCCNC(CCNC(=O)C(O)C(COP(O
    P(OCC3C(OP(O)(O)=O)C(C(n1cnc2c(N)ncnc12)
    O3)O)(O)=O)(O)=O)(C)C)=O)C(=O)O)=O)Cc4cc
    ccc4; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)N
    CCC(=O)NCCSCC(=O)NCCCCC(C(=O)O)NC(=O)CNC
    (=O)Cc4ccccc4)O; CC(C)(CO[P](O)(=O)O[P](
    O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]
    (O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)
    NCCC(=O)NCCSCC(=O)NCCCC[C@H](NC(=O)CNC(=
    O)Cc4ccccc4)C(O)=O    		 (3R,5S,9R,26S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)
    11212
    93N
    CHEMBL1209147
    ZINC000058602953    		 1 C21 H23 F3 N4 O InChI=1S/C21H23F3N4O/c1-2
    7-9-11-28(12-10-27)8-3-13
    -29-20-7-6-16(14-18(20)21
    (22,23)24)19-5-2-4-17(15-
    25)26-19/h2,4-7,14H,3,8-1
    3H2,1H3;
    CWICZCHZPOSFKO-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(
    n3)C#N; CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3c
    ccc(n3)C#N)CC1; N#Cc1nc(ccc1)c3ccc(OCCCN
    2CCN(CC2)C)c(c3)C(F)(F)F    		 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile
    11213
    93O    		 1 C27 H26 N2 O7 InChI=1S/C27H26N2O7/c1-18
    -23(26(30)35-14-8-11-20-9
    -5-4-6-10-20)25(21-12-7-1
    3-22(17-21)29(32)33)24(19
    (2)28-18)27(31)36-16-15-3
    4-3/h4-13,17H,14-16H2,1-3
    H3/b11-8+;
    HUTPFIMQINDZDT-DHZHZOJOSA-N    		 Cc1c(c(c(c(n1)C)C(=O)OCC=Cc2ccccc2)c3ccc
    c(c3)[N+](=O)[O-])C(=O)OCCOC; Cc1c(c(c(c
    (n1)C)C(=O)OC/C=C/c2ccccc2)c3cccc(c3)[N+
    ](=O)[O-])C(=O)OCCOC; COCCOC(=O)c1c(C)nc
    (C)c(C(=O)OCC=Cc2ccccc2)c1c3cccc(c3)[N+]
    ([O-])=O; c1(nc(c(c(c1C(=O)OCCOC)c2cc(cc
    c2)[N+]([O-])=O)C(=O)OC[C@H]=Cc3ccccc3)C
    )C; COCCOC(=O)c1c(C)nc(C)c(C(=O)OC/C=C/c
    2ccccc2)c1c3cccc(c3)[N+]([O-])=O    		 2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
    11214
    93P    		 1 C37 H56 N9 O20 P3 S InChI=1S/C37H56N9O20P3S/c
    1-37(2,19-63-69(60,61)66-
    68(58,59)62-18-24-30(65-6
    7(55,56)57)29(50)35(64-24
    )46-21-44-28-32(38)42-20-
    43-33(28)46)31(51)34(52)4
    0-12-11-25(47)39-13-15-70
    -14-7-6-10-23(36(53)54)45
    -27(49)17-41-26(48)16-22-
    8-4-3-5-9-22/h3-5,8-9,20-
    21,23-24,29-31,35,50-51H,
    6-7,10-19H2,1-2H3,(H,39,4
    7)(H,40,52)(H,41,48)(H,45
    ,49)(H,53,54)(H,58,59)(H,
    60,61)(H2,38,42,43)(H2,55
    ,56,57)/t23-,24+,29+,30+,
    31-,35+/m0/s1;
    OMXLQYGFXWCBIK-IRRLZKHESA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCCCCC(C(=O)O)NC(=O)CNC(=O)Cc4ccccc4
    )O; c1cccc(c1)CC(=O)NCC(NC(CCCCSCCNC(=O)
    CCNC(C(O)C(C)(C)COP(O)(OP(O)(=O)OCC4C(C(
    C(n3c2ncnc(c2nc3)N)O4)O)OP(O)(O)=O)=O)=O
    )C(=O)O)=O; CC(C)(COP(=O)(O)OP(=O)(O)OC[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc
    3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC
    CCC[C@@H](C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)
    O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCCCC[CH](
    NC(=O)CNC(=O)Cc4ccccc4)C(O)=O; CC(C)(CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)
    [C@@H](O)C(=O)NCCC(=O)NCCSCCCC[C@H](NC(=
    O)CNC(=O)Cc4ccccc4)C(O)=O    		 (3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name)
    11215
    93Q
    CHEMBL291544
    ZINC000000402702    		 1 C6 H8 N2 InChI=1S/C6H8N2/c1-5-3-2-
    4-8-6(5)7/h2-4H,1H3,(H2,7
    ,8);
    RGDQRXPEZUNWHX-UHFFFAOYSA-N    		 Cc1cccnc1N 3-methylpyridin-2-amine
    11216
    93R
    ZINC000001849578    		 1 C18 H17 Cl2 N O4 InChI=1S/C18H17Cl2NO4/c1-
    5-25-18(23)14-10(3)21-9(2
    )13(17(22)24-4)15(14)11-7
    -6-8-12(19)16(11)20/h6-8H
    ,5H2,1-4H3;
    REQRUBNOOIAHMG-UHFFFAOYSA-N    		 CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)O
    C)C)C; O=C(c1c(nc(c(C(=O)OC)c1c2cccc(c2C
    l)Cl)C)C)OCC; CCOC(=O)c1c(C)nc(C)c(C(=O)
    OC)c1c2cccc(Cl)c2Cl    		 ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
    11217
    93S
    CHEMBL458276
    ZINC000044360522    		 4 C20 H24 Cl2 N4 O7 S2 InChI=1S/C20H24Cl2N4O7S2/
    c21-15-5-1-7-17(13-15)34(
    29,30)25-19(27)23-9-3-11-
    33-12-4-10-24-20(28)26-35
    (31,32)18-8-2-6-16(22)14-
    18/h1-2,5-8,13-14H,3-4,9-
    12H2,(H2,23,25,27)(H2,24,
    26,28);
    WVICCPHCXNAJAS-UHFFFAOYSA-N    		 C(=O)(NS(c1cc(Cl)ccc1)(=O)=O)NCCCOCCCNC(
    =O)NS(c2cc(Cl)ccc2)(=O)=O; Clc1cccc(c1)[
    S](=O)(=O)NC(=O)NCCCOCCCNC(=O)N[S](=O)(=
    O)c2cccc(Cl)c2; c1cc(cc(c1)Cl)S(=O)(=O)N
    C(=O)NCCCOCCCNC(=O)NS(=O)(=O)c2cccc(c2)C
    l    		 N,N'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorobenzene-1-sulfonamide)
    11218
    93T    		 1 C17 H16 Br N3 O2 InChI=1S/C17H16BrN3O2/c1-
    10-14(7-8-17(22)23)11(2)2
    1-16(19-10)9-15(20-21)12-
    3-5-13(18)6-4-12/h3-6,9H,
    7-8H2,1-2H3,(H,22,23);
    SJELVUFWTXHLTJ-UHFFFAOYSA-N    		 Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3;
    Cc1c(c(n2c(n1)cc(n2)c3ccc(cc3)Br)C)CCC(
    =O)O    		 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
    11219
    93U
    ZINC000022055545    		 2 C26 H27 N3 O6 InChI=1S/C26H27N3O6/c1-17
    -22(25(30)34-4)24(20-11-8
    -12-21(15-20)29(32)33)23(
    18(2)27-17)26(31)35-14-13
    -28(3)16-19-9-6-5-7-10-19
    /h5-12,15H,13-14,16H2,1-4
    H3;
    GROZWIBBDLLXKU-UHFFFAOYSA-N    		 c2(C)c(C(=O)OC)c(c1cc(ccc1)[N+](=O)[O-])
    c(c(n2)C)C(OCCN(C)Cc3ccccc3)=O; COC(=O)c
    1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1c3cc
    cc(c3)[N+]([O-])=O; Cc1c(c(c(c(n1)C)C(=O
    )OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-]
    )C(=O)OC    		 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
    11220
    93V
    CHEMBL1333292
    ZINC000002939574    		 4 C13 H10 O6 InChI=1S/C13H10O6/c1-18-8
    -4-2-7(3-5-8)11-10(13(16)
    17)9(6-19-11)12(14)15/h2-
    6H,1H3,(H,14,15)(H,16,17);
    QPGWVRKHYHUXOV-UHFFFAOYSA-N    		 COc1ccc(cc1)c2occ(C(O)=O)c2C(O)=O; C(O)(
    c2c(c1ccc(cc1)OC)occ2C(=O)O)=O; COc1ccc(
    cc1)c2c(c(co2)C(=O)O)C(=O)O    		 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid
    11221
    93W
    CHEMBL2419267
    ZINC000096910828    		 3 C21 H16 Cl N3 O4 InChI=1S/C21H16ClN3O4/c22
    -19-14-7-2-1-6-13(14)18(2
    6)17(25-19)20(27)24-16(21
    (28)29)9-11-10-23-15-8-4-
    3-5-12(11)15/h1-8,10,16,2
    3,26H,9H2,(H,24,27)(H,28,
    29)/t16-/m1/s1;
    PVDFWPDMZYPBMH-MRXNPFEDSA-N    		 OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c3n
    c(Cl)c4ccccc4c3O; c1ccc2c(c1)c(c(nc2Cl)C
    (=O)N[C@H](Cc3c[nH]c4c3cccc4)C(=O)O)O; c
    1ccc2c(c1)c(c(nc2Cl)C(=O)NC(Cc3c[nH]c4c3
    cccc4)C(=O)O)O; OC(=O)[CH](Cc1c[nH]c2ccc
    cc12)NC(=O)c3nc(Cl)c4ccccc4c3O    		 (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid
    11222
    93X
    CHEMBL4293724    		 4 C20 H23 N O7 InChI=1S/C20H23NO7/c1-25-
    15-6-5-11(7-14(15)23)18-1
    3(10-22)20(24)21(18)12-8-
    16(26-2)19(28-4)17(9-12)2
    7-3/h5-9,13,18,22-23H,10H
    2,1-4H3/t13-,18-/m0/s1;
    JJGIUCCUMYQUIO-UGSOOPFHSA-N    		 COc1ccc(cc1O)[CH]2[CH](CO)C(=O)N2c3cc(OC
    )c(OC)c(OC)c3; COc1ccc(cc1O)C2C(C(=O)N2c
    3cc(c(c(c3)OC)OC)OC)CO; COc1ccc(cc1O)[C@
    H]2[C@H](CO)C(=O)N2c3cc(OC)c(OC)c(OC)c3;
    COc1ccc(cc1O)[C@H]2[C@@H](C(=O)N2c3cc(c
    (c(c3)OC)OC)OC)CO    		 (3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
    11223
    93Y
    CHEMBL456977
    ZINC000043194773    		 4 C20 H24 Cl2 N4 O6 S2 InChI=1S/C20H24Cl2N4O6S2/
    c21-15-7-5-9-17(13-15)33(
    29,30)25-19(27)23-11-3-1-
    2-4-12-24-20(28)26-34(31,
    32)18-10-6-8-16(22)14-18/
    h5-10,13-14H,1-4,11-12H2,
    (H2,23,25,27)(H2,24,26,28
    );
    QXFHDZXCDGQHJF-UHFFFAOYSA-N    		 Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCNC(=
    O)N[S](=O)(=O)c2cccc(Cl)c2; c1cc(cc(c1)C
    l)S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)
    c2cccc(c2)Cl; C(=O)(NCCCCCCNC(=O)NS(c1cc
    cc(c1)Cl)(=O)=O)NS(c2cc(Cl)ccc2)(=O)=O    		 N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
    11224
    93Z    		 3 C7 H14 O9 S InChI=1S/C7H14O9S/c8-1-2-
    3(9)4(10)5(11)6(12)7(2)16
    -17(13,14)15/h2-12H,1H2,(
    H,13,14,15)/t2-,3-,4+,5-,
    6+,7+/m1/s1;
    PDBNIRCVRHFXAD-XZAJRHLXSA-N    		 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]
    (O)[C@H]1O[S](O)(=O)=O; C(C1C(C(C(C(C1OS
    (=O)(=O)O)O)O)O)O)O; C([C@@H]1[C@H]([C@@
    H]([C@H](C([C@H]1OS(=O)(=O)O)O)O)O)O)O;
    OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1
    O[S](O)(=O)=O    		 [(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
    11225
    940    		 1 C31 H38 N2 O6 S InChI=1S/C31H38N2O6S/c1-1
    7-9-10-21(15-18(17)2)26-1
    9(3)25(22-11-12-24-23(16-
    22)32-13-14-38-24)27(20(4
    )28(26)33-40(8,36)37)29(3
    0(34)35)39-31(5,6)7/h9-12
    ,15-16,29,32-33H,13-14H2,
    1-8H3,(H,34,35)/t29-/m0/s
    1;
    FNYNJPVNHSXBIJ-LJAQVGFWSA-N    		 Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)C(
    C(=O)O)OC(C)(C)C)c3ccc4c(c3)NCCO4)C; Cc1
    ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)[C@@H
    ](C(=O)O)OC(C)(C)C)c3ccc4c(c3)NCCO4)C; C
    c1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([CH]
    (OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O; C
    c1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([C@H
    ](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O    		 (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    11226
    941
    CHEMBL557758
    ZINC000015894685    		 1 C29 H36 N2 O12 InChI=1S/C29H36N2O12/c1-2
    9(2,3)43-28(39)31-19(16-1
    7-10-12-18(13-11-17)42-23
    (25(34)35)26(36)37)24(33)
    30-14-5-6-15-41-21-9-7-8-
    20(32)22(21)27(38)40-4/h7
    -13,19,23,32H,5-6,14-16H2
    ,1-4H3,(H,30,33)(H,31,39)
    (H,34,35)(H,36,37)/t19-/m
    0/s1;
    GFLFMVSYYFLPFQ-IBGZPJMESA-N    		 CC(C)(C)OC(=O)NC(Cc1ccc(cc1)OC(C(=O)O)C(
    =O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O; O=C(
    O)C(Oc1ccc(cc1)CC(NC(=O)OC(C)(C)C)C(=O)N
    CCCCOc2cccc(O)c2C(=O)OC)C(=O)O; COC(=O)c
    1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(OC(C(O)
    =O)C(O)=O)cc2)NC(=O)OC(C)(C)C; COC(=O)c1
    c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(O)
    =O)C(O)=O)cc2)NC(=O)OC(C)(C)C; CC(C)(C)O
    C(=O)N[C@@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O
    )C(=O)NCCCCOc2cccc(c2C(=O)OC)O    		 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID;
    COMPOUND 15
    11227
    942
    ZINC000007799558    		 4 C16 H20 N4 O3 InChI=1S/C16H20N4O3/c1-3-
    4-10-20-13(17)12(14(21)18
    -16(20)23)19(2)15(22)11-8
    -6-5-7-9-11/h5-9H,3-4,10,
    17H2,1-2H3,(H,18,21,23);
    DXPUKFZNLUENQV-UHFFFAOYSA-N    		 O=C(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)CCCC)
    C; CCCCN1C(=O)NC(=O)C(=C1N)N(C)C(=O)c2cc
    ccc2; CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2c
    cccc2)N    		 N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzamide
    11228
    943
    CHEMBL4521076    		 1 C18 H12 Cl2 N2 O2 InChI=1S/C18H12Cl2N2O2/c1
    9-14-9-12(11-5-7-21-8-6-1
    1)10-15(20)17(14)22-16-4-
    2-1-3-13(16)18(23)24/h1-1
    0,22H,(H,23,24);
    GSNZPZDSMBVGPU-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2Cl)c3ccncc3
    )Cl; OC(=O)c1ccccc1Nc2c(Cl)cc(cc2Cl)c3cc
    ncc3    		 2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid
    11229
    945    		 1 C7 H14 O9 S InChI=1S/C7H14O9S/c8-1-2-
    3(9)4(10)5(11)6(12)7(2)16
    -17(13,14)15/h2-12H,1H2,(
    H,13,14,15)/t2-,3-,4+,5-,
    6+,7-/m1/s1;
    PDBNIRCVRHFXAD-XQCVOTFFSA-N    		 C(C1C(C(C(C(C1OS(=O)(=O)O)O)O)O)O)O; OC[
    C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O
    )[C@@H]1O[S](O)(=O)=O; C([C@@H]1[C@H]([C
    @@H]([C@H](C([C@@H]1OS(=O)(=O)O)O)O)O)O)
    O; OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[C
    H]1O[S](O)(=O)=O    		 [(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
    11230
    946    		 4 C19 H19 N O3 InChI=1S/C19H19NO3/c21-17
    -8-7-16(10-18(17)22)19(23
    )12-20-11-13-5-6-14-3-1-2
    -4-15(14)9-13/h1-10,19-23
    H,11-12H2/t19-/m0/s1;
    KSDGEFPHPRYPCZ-IBGZPJMESA-N    		 c1ccc2cc(ccc2c1)CNC[C@@H](c3ccc(c(c3)O)O
    )O; c1ccc2cc(ccc2c1)CNCC(c3ccc(c(c3)O)O)
    O; O[CH](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c
    3; O[C@@H](CNCc1ccc2ccccc2c1)c3ccc(O)c(O
    )c3    		 4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;
    (1-(3,4-dihydroxyphenyl)-2-((naphthalen-1-ylmethyl)amino)ethan-1-one
    11231
    947
    CHEMBL595529
    ZINC000045350109    		 8 C18 H16 Br N3 O3 S2 InChI=1S/C18H16BrN3O3S2/c
    1-2-12-10-14(8-9-15(12)13
    -6-4-3-5-7-13)27(24,25)22
    -17(23)21-18-20-11-16(19)
    26-18/h3-11H,2H2,1H3,(H2,
    20,21,22,23);
    NUXUEZJTLCTLKE-UHFFFAOYSA-N    		 CCc1cc(ccc1c2ccccc2)S(=O)(=O)NC(=O)Nc3nc
    c(s3)Br; C(=O)(NS(c1cc(c(cc1)c2ccccc2)CC
    )(=O)=O)Nc3sc(Br)cn3; CCc1cc(ccc1c2ccccc
    2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-ethyl[1,1'-biphenyl]-4-sulfonamide
    11232
    948    		 1 C7 H13 N O4 InChI=1S/C7H13NO4/c9-1-2-
    3-4(8-3)6(11)7(12)5(2)10/
    h2-12H,1H2/t2-,3+,4+,5+,6
    -,7-/m0/s1;
    GPIFFOGPRPKRHS-DRYVTRLFSA-N    		 C(C1C2C(N2)C(C(C1O)O)O)O; OC[C@@H]1[C@@H
    ](O)[C@H](O)[C@@H](O)[C@@H]2N[C@H]12; C(
    [C@H]1[C@@H]2[C@@H](N2)[C@@H]([C@H]([C@@
    H]1O)O)O)O; OC[CH]1[CH](O)[CH](O)[CH](O)
    [CH]2N[CH]12    		 (1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
    11233
    949
    CHEMBL166863
    DB12399
    ZINC000000589683    		 7 C18 H16 F N O4 S InChI=1S/C18H16FNO4S/c1-1
    8(2)17(21)15(12-4-3-5-13(
    19)10-12)16(24-18)11-6-8-
    14(9-7-11)25(20,22)23/h3-
    10H,1-2H3,(H2,20,22,23);
    IJWPAFMIFNSIGD-UHFFFAOYSA-N    		 CC1(C(=O)C(=C(O1)c2ccc(cc2)S(=O)(=O)N)c3
    cccc(c3)F)C; CC1(C)OC(=C(C1=O)c2cccc(F)c
    2)c3ccc(cc3)[S](N)(=O)=O    		 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide;
    Polmacoxib
    11234
    94A
    ZINC000263620302    		 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-BEFAXECRSA-N    		 CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)
    (C)O; CC(C)NC(=O)O[C@@H]1CC[C@](c2c1nnn2
    Cc3ccc(cc3)OC)(C)O; COc1ccc(Cn2nnc3[CH](
    CC[C](C)(O)c23)OC(=O)NC(C)C)cc1; COc1ccc
    (Cn2nnc3[C@@H](CC[C@](C)(O)c23)OC(=O)NC(
    C)C)cc1; O=C(NC(C)C)OC1CCC(c2c1nnn2Cc3cc
    c(OC)cc3)(C)O    		 (4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
    11235
    94B    		 1 C7 H13 N O4 InChI=1S/C7H13NO4/c9-1-2-
    3-4(8-3)6(11)7(12)5(2)10/
    h2-12H,1H2/t2-,3-,4-,5+,6
    -,7-/m0/s1;
    GPIFFOGPRPKRHS-GESKJZQWSA-N    		 C(C1C2C(N2)C(C(C1O)O)O)O; OC[CH]1[CH](O)
    [CH](O)[CH](O)[CH]2N[CH]12; C([C@H]1[C@H
    ]2[C@H](N2)[C@@H]([C@H]([C@@H]1O)O)O)O;
    OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]
    2N[C@@H]12    		 (1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
    11236
    94C    		 1 C21 H19 Cl F2 N4 O InChI=1S/C21H19ClF2N4O/c1
    -2-17(29)27-7-9-28(10-8-2
    7)21-14-11-15(22)18(13-5-
    3-4-6-16(13)23)19(24)20(1
    4)25-12-26-21/h3-6,11-12H
    ,2,7-10H2,1H3;
    YGUHAAHXXMAGAS-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c
    cccc4F)Cl; CCC(=O)N1CCN(CC1)c2ncnc3c(F)c
    (c(Cl)cc23)c4ccccc4F    		 1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
    11237
    94D
    CHEMBL495498
    ZINC000006718477    		 4 C11 H15 N2 O4 P S InChI=1S/C11H15N2O4PS/c1-
    6(2)5-8-10(13-11(12)19-8)
    7-3-4-9(17-7)18(14,15)16/
    h3-4,6H,5H2,1-2H3,(H2,12,
    13)(H2,14,15,16);
    XJMYIJPPDSZOPN-UHFFFAOYSA-N    		 c2(c1c(sc(N)n1)CC(C)C)ccc(o2)P(O)(O)=O;
    CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O; CC
    (C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O    		 {5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid
    11238
    94E    		 1 C7 H12 O8 S InChI=1S/C7H12O8S/c8-1-2-
    3(9)4(10)5(11)7-6(2)14-16
    (12,13)15-7/h2-11H,1H2/t2
    -,3-,4+,5-,6+,7-/m1/s1;
    ZCXRKCCKXOHKLN-XQCVOTFFSA-N    		 C(C1C(C(C(C2C1OS(=O)(=O)O2)O)O)O)O; OC[C
    @@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[S
    ](=O)(=O)O[C@@H]12; OC[CH]1[CH](O)[CH](O
    )[CH](O)[CH]2O[S](=O)(=O)O[CH]12; C([C@@
    H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H]1OS(=O
    )(=O)O2)O)O)O)O    		 (3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
    11239
    94F    		 1 C22 H19 Cl F4 N4 O InChI=1S/C22H19ClF4N4O/c1
    -2-17(32)30-7-9-31(10-8-3
    0)21-14-11-16(23)18(19(24
    )20(14)28-12-29-21)13-5-3
    -4-6-15(13)22(25,26)27/h3
    -6,11-12H,2,7-10H2,1H3;
    IIOXYCBQJCNGFW-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c
    cccc4C(F)(F)F)Cl; CCC(=O)N1CCN(CC1)c2ncn
    c3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F    		 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
    11240
    94G
    ZINC000098175388    		 4 C12 H9 Br Cl N3 O3 S InChI=1S/C12H9BrClN3O3S/c
    13-8-5-6-15-11(7-8)16-12(
    18)17-21(19,20)10-3-1-9(1
    4)2-4-10/h1-7H,(H2,15,16,
    17,18);
    VEYYOVPJKLKZDM-UHFFFAOYSA-N    		 c1(nccc(c1)Br)NC(=O)NS(c2ccc(Cl)cc2)(=O)
    =O; c1cc(ccc1S(=O)(=O)NC(=O)Nc2cc(ccn2)B
    r)Cl; Clc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cc
    (Br)ccn2    		 N-[(4-bromopyridin-2-yl)carbamoyl]-4-chlorobenzene-1-sulfonamide
    11241
    94H
    ZINC000040395520    		 6 C20 H18 N4 O S InChI=1S/C20H18N4OS/c21-1
    0-17(13-5-2-1-3-6-13)24-2
    0(25)18-9-14(12-26-18)16-
    11-23-19-15(16)7-4-8-22-1
    9/h1-9,11-12,17H,10,21H2,
    (H,22,23)(H,24,25)/t17-/m
    0/s1;
    ZNBOMXQVNVLXCZ-KRWDZBQOSA-N    		 c1ccc(cc1)[C@H](CN)NC(=O)c2cc(cs2)c3c[nH
    ]c4c3cccn4; NC[CH](NC(=O)c1scc(c1)c2c[nH
    ]c3ncccc23)c4ccccc4; NC[C@H](NC(=O)c1scc
    (c1)c2c[nH]c3ncccc23)c4ccccc4; c1ccc(cc1
    )C(CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4    		 ~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
    11242
    94I
    CHEMBL4212068    		 1 C16 H21 N9 O InChI=1S/C16H21N9O/c17-13
    -12(15(26)24-16(18)19)22-
    11(10-7-20-9-21-8-10)14(2
    3-13)25-5-3-1-2-4-6-25/h7
    -9H,1-6H2,(H2,17,23)(H4,1
    8,19,24,26);
    BIKUTIAECDVFLJ-UHFFFAOYSA-N    		 NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCC
    C3; c1c(cncn1)c2c(nc(c(n2)C(=O)NC(=N)N)N
    )N3CCCCCC3; [H]/N=C(\N)/NC(=O)c1c(nc(c(n
    1)c2cncnc2)N3CCCCCC3)N    		 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
    11243
    94J
    CHEMBL456320
    ZINC000044352209    		 4 C19 H22 Cl2 N4 O6 S2 InChI=1S/C19H22Cl2N4O6S2/
    c20-14-6-4-8-16(12-14)32(
    28,29)24-18(26)22-10-2-1-
    3-11-23-19(27)25-33(30,31
    )17-9-5-7-15(21)13-17/h4-
    9,12-13H,1-3,10-11H2,(H2,
    22,24,26)(H2,23,25,27);
    XAVDNDBFEDIDHP-UHFFFAOYSA-N    		 C(=O)(NCCCCCNC(=O)NS(c1cccc(c1)Cl)(=O)=O
    )NS(c2cc(Cl)ccc2)(=O)=O; c1cc(cc(c1)Cl)S
    (=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cc
    cc(c2)Cl; Clc1cccc(c1)[S](=O)(=O)NC(=O)N
    CCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2    		 N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
    11244
    94K
    CHEMBL4443422    		 2 C20 H19 Cl N2 O S InChI=1S/C20H19ClN2OS/c1-
    13-16(11-19(25-13)15-9-5-
    6-10-17(15)21)20(24)23-18
    (12-22)14-7-3-2-4-8-14/h2
    -11,18H,12,22H2,1H3,(H,23
    ,24)/t18-/m0/s1;
    GEDDMFGBKRREEU-SFHVURJKSA-N    		 Cc1c(cc(s1)c2ccccc2Cl)C(=O)NC(CN)c3ccccc
    3; Cc1sc(cc1C(=O)N[CH](CN)c2ccccc2)c3ccc
    cc3Cl; Cc1c(cc(s1)c2ccccc2Cl)C(=O)N[C@@H
    ](CN)c3ccccc3; Cc1sc(cc1C(=O)N[C@@H](CN)
    c2ccccc2)c3ccccc3Cl    		 ~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide
    11245
    94L    		 11 C24 H22 N2 O5 InChI=1S/C24H22N2O5/c1-13
    -6-4-7-14(2)21(13)26-23(3
    0)16-12-15(10-11-17(16)25
    (3)24(26)31)22(29)20-18(2
    7)8-5-9-19(20)28/h4,6-7,1
    0-12,27H,5,8-9H2,1-3H3;
    IFHRYUOSJUERAZ-UHFFFAOYSA-N    		 CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CC
    CC3=O)c4c(C)cccc4C; Cc1cccc(c1N2C(=O)c3c
    c(ccc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)C    		 3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    11246
    94M
    CHEMBL467399
    DB12359
    ZINC000014974583    		 6 C14 H15 Cl N6 O InChI=1S/C14H15ClN6O/c1-7
    -4-17-9(8(2)11(7)22-3)5-2
    1-6-18-10-12(15)19-14(16)
    20-13(10)21/h4,6H,5H2,1-3
    H3,(H2,16,19,20);
    QULDDKSCVCJTPV-UHFFFAOYSA-N    		 Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N; Cc1
    cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N; COc1c(
    C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C    		 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine;
    BIIB021
    11247
    94N
    CHEMBL111507
    ZINC000000334875    		 3 C6 H4 Br2 O InChI=1S/C6H4Br2O/c7-4-2-
    1-3-5(8)6(4)9/h1-3,9H;
    SSIZLKDLDKIHEV-UHFFFAOYSA-N    		 Oc1c(Br)cccc1Br; c1cc(c(c(c1)Br)O)Br 2,6-bis(bromanyl)phenol
    11248
    94O    		 0 C19 H16 N3 O8 P InChI=1S/C19H16N3O8P/c23-
    13-6-15(30-14(13)8-29-31(
    26,27)28)22-7-9-5-12-16(2
    0-18(9)21-19(22)25)10-3-1
    -2-4-11(10)17(12)24/h1-5,
    7,13-15,23H,6,8H2,(H2,26,
    27,28)/t13-,14+,15+/m0/s1;
    WDLPMEJMNGIHMS-RRFJBIMHSA-N    		 c1ccc2c(c1)C3=NC4=NC(=O)N(C=C4C=C3C2=O)[
    C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O; O[C
    @H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3
    C=C4C(=O)c5ccccc5C4=NC3=NC2=O; c1ccc2c(c
    1)C3=NC4=NC(=O)N(C=C4C=C3C2=O)C5CC(C(O5)
    COP(=O)(O)O)O; P(O)(OCC1C(CC(O1)N5C(=O)N
    =C2C(C=C4C(=N2)c3ccccc3C4=O)=C5)O)(O)=O;
    O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3C
    =C4C(=O)c5ccccc5C4=NC3=NC2=O    		 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,6(3H)-dione
    11249
    94Q    		 2 C35 H56 N9 O17 P3 S InChI=1S/C35H56N9O17P3S/c
    1-4-5-14-35(42-43-35)15-1
    1-9-7-6-8-10-12-25(46)65-
    18-17-37-24(45)13-16-38-3
    2(49)29(48)34(2,3)20-58-6
    4(55,56)61-63(53,54)57-19
    -23-28(60-62(50,51)52)27(
    47)33(59-23)44-22-41-26-3
    0(36)39-21-40-31(26)44/h1
    ,21-23,27-29,33,47-48H,5-
    20H2,2-3H3,(H,37,45)(H,38
    ,49)(H,53,54)(H,55,56)(H2
    ,36,39,40)(H2,50,51,52)/t
    23-,27-,28-,29-,33-/m1/s1;
    MSSDNISEPWMHOQ-CUJMRACVSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC
    CC4(CCC#C)N=N4; CC(C)(CO[P](O)(=O)O[P](O
    )(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NC
    CC(=O)NCCSC(=O)CCCCCCCCC4(CCC#C)N=N4; CC
    (C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)N
    CCSC(=O)CCCCCCCCC4(N=N4)CCC#C)O; CC(C)(C
    OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([
    C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@
    @H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(N=N
    4)CCC#C)O    		 ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate;
    Myristoyl-CoA analogue X10
    11250
    94R
    CHEMBL477971
    ZINC000005358679    		 17 C28 H46 O InChI=1S/C28H46O/c1-18(2)
    19(3)7-8-20(4)24-11-12-25
    -23-10-9-21-17-22(29)13-1
    5-27(21,5)26(23)14-16-28(
    24,25)6/h9,18,20,22-26,29
    H,3,7-8,10-17H2,1-2,4-6H3
    /t20-,22+,23+,24-,25+,26+
    ,27+,28-/m1/s1;
    INDVLXYUCBVVKW-PXBBAZSNSA-N    		 C1C2(C(CC(O)C1)=CCC4C2CCC3(C)C(CCC34)C(C
    C/C(C(C)C)=C)C)C; CC(C)C(=C)CC[C@@H](C)[
    C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@
    ]4(C)[C@H]3CC[C@]12C; C[C@H](CCC(=C)C(C)
    C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC
    =C4[C@@]3(CC[C@@H](C4)O)C)C; CC(C)C(=C)C
    CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
    ; CC(C)C(=C)CC[CH](C)[CH]1CC[CH]2[CH]3CC
    =C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C    		 (3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol;
    24-methylenecholesterol
    11251
    94S    		 9 C15 H18 Br N3 O4 S2 InChI=1S/C15H18BrN3O4S2/c
    1-9(2)6-10-7-11(4-5-12(10
    )23-3)25(21,22)19-14(20)1
    8-15-17-8-13(16)24-15/h4-
    5,7-9H,6H2,1-3H3,(H2,17,1
    8,19,20);
    GZFAENKHYGPKQV-UHFFFAOYSA-N    		 C(=O)(NS(c1cc(CC(C)C)c(cc1)OC)(=O)=O)Nc2
    sc(Br)cn2; CC(C)Cc1cc(ccc1OC)S(=O)(=O)NC
    (=O)Nc2ncc(s2)Br; COc1ccc(cc1CC(C)C)[S](
    =O)(=O)NC(=O)Nc2sc(Br)cn2    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methoxy-3-(2-methylpropyl)benzene-1-sulfonamide
    11252
    94T    		 2 C12 H20 N2 O12 P2 InChI=1S/C12H20N2O12P2/c1
    -2-5-23-27(19,20)26-28(21
    ,22)24-6-7-9(16)10(17)11(
    25-7)14-4-3-8(15)13-12(14
    )18/h3-4,7,9-11,16-17H,2,
    5-6H2,1H3,(H,19,20)(H,21,
    22)(H,13,15,18)/t7-,9-,10
    -,11-/m1/s1;
    INDMXLOHISKOMT-QCNRFFRDSA-N    		 CCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H
    ]([C@@H](O1)N2C=CC(=O)NC2=O)O)O; CCCO[P]
    (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O)N2C=CC(=O)NC2=O; CCCO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N
    2C=CC(=O)NC2=O; CCCOP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)N2C=CC(=O)NC2=O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate
    11253
    94U    		 2 C16 H18 N4 O S InChI=1S/C16H18N4OS/c1-3-
    20(4-2)12-7-5-11(6-8-12)1
    8-16(21)13-9-14-15(19-13)
    17-10-22-14/h5-10,19H,3-4
    H2,1-2H3,(H,18,21);
    TVTVLXWVEVEQPY-UHFFFAOYSA-N    		 CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3
    ; CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1
    ; c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn
    3    		 N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
    11254
    94V    		 8 C10 H7 Br Cl N3 O3 S2 InChI=1S/C10H7BrClN3O3S2/
    c11-8-5-13-10(19-8)14-9(1
    6)15-20(17,18)7-4-2-1-3-6
    (7)12/h1-5H,(H2,13,14,15,
    16);
    NFXDNHRCLVIUNW-UHFFFAOYSA-N    		 Clc1ccccc1[S](=O)(=O)NC(=O)Nc2sc(Br)cn2;
    c1(sc(nc1)NC(=O)NS(c2ccccc2Cl)(=O)=O)Br
    ; c1ccc(c(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
    )Cl    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-chlorobenzene-1-sulfonamide
    11255
    94W
    CHEMBL97797
    ZINC000008210149    		 1 C8 H8 N2 O S InChI=1S/C8H8N2OS/c1-11-5
    -2-3-6-7(4-5)12-8(9)10-6/
    h2-4H,1H3,(H2,9,10);
    KZHGPDSVHSDCMX-UHFFFAOYSA-N    		 COc1ccc2nc(N)sc2c1; COc1ccc2c(c1)sc(n2)N
    ; n1c2ccc(OC)cc2sc1N    		 6-methoxy-1,3-benzothiazol-2-amine
    11256
    94X    		 2 C12 H13 Br O3 InChI=1S/C12H13BrO3/c1-8(
    12(15)16)6-11(14)7-9-2-4-
    10(13)5-3-9/h2-6,11,14H,7
    H2,1H3,(H,15,16)/b8-6-/t1
    1-/m1/s1;
    WYKBUUJDEZVTMI-BPOWMSRESA-N    		 CC(=CC(Cc1ccc(cc1)Br)O)C(=O)O; CC(=C/[C@
    @H](O)Cc1ccc(Br)cc1)/C(O)=O; Brc1ccc(cc1
    )CC(O)[C@H]=C(C(O)=O)C; C/C(=C/[C@H](Cc1
    ccc(cc1)Br)O)/C(=O)O; CC(=C[CH](O)Cc1ccc
    (Br)cc1)C(O)=O    		 (2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
    11257
    94Y
    ZINC000114922102    		 8 C10 H6 Br Cl2 N3 O3 S2 InChI=1S/C10H6BrCl2N3O3S2
    /c11-8-4-14-10(20-8)15-9(
    17)16-21(18,19)5-1-2-6(12
    )7(13)3-5/h1-4H,(H2,14,15
    ,16,17);
    POUXHUUOMBBCQP-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl
    )Cl; C(=O)(NS(c1cc(c(cc1)Cl)Cl)(=O)=O)Nc
    2sc(Br)cn2; Clc1ccc(cc1Cl)[S](=O)(=O)NC(
    =O)Nc2sc(Br)cn2    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,4-dichlorobenzene-1-sulfonamide
    11258
    94Z    		 2 C21 H23 F N4 O3 InChI=1S/C21H23FN4O3/c22-
    16-4-6-18(7-5-16)25-10-12
    -26(13-11-25)20(28)9-8-19
    (27)24-17-3-1-2-15(14-17)
    21(23)29/h1-7,14H,8-13H2,
    (H2,23,29)(H,24,27);
    XOGWZMUISDMZAY-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)CCC(=O)N2CCN(CC2)c3ccc(
    cc3)F)C(=O)N; NC(=O)c1cccc(NC(=O)CCC(=O)
    N2CCN(CC2)c3ccc(F)cc3)c1    		 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide
    11259
    950
    CHEMBL62836
    DB06855
    ZINC000005882036    		 1 C18 H19 F N4 O2 InChI=1S/C18H19FN4O2/c1-9
    (2)8-25-15-5-3-4-10(16(15
    )24)18-22-13-6-11(17(20)2
    1)12(19)7-14(13)23-18/h3-
    7,9,24H,8H2,1-2H3,(H3,20,
    21)(H,22,23);
    NSUDDASMRZSVON-UHFFFAOYSA-N    		 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)
    C(=[NH2+])N)F; [O-]c3c(OCC(C)C)cccc3c2nc
    1cc(c(F)cc1n2)\C(=[NH2+])N; CC(C)COc1ccc
    c(c1[O-])c2[nH]c3cc(F)c(cc3n2)C(N)=[NH2+
    ]    		 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE;
    CRA_10950
    11260
    951
    CHEMBL1088743
    ZINC000004902270    		 1 C18 H13 Cl N2 O3 InChI=1S/C18H13ClN2O3/c19
    -15-7-3-1-5-13(15)17-10-9
    -12(24-17)11-20-21-16-8-4
    -2-6-14(16)18(22)23/h1-11
    ,21H,(H,22,23)/b20-11+;
    NMDZDMNJLCAJMA-RGVLZGJSSA-N    		 c1ccc(c(c1)c2ccc(o2)C=NNc3ccccc3C(=O)O)C
    l; OC(=O)c1ccccc1N/N=C/c2oc(cc2)c3ccccc3
    Cl; OC(=O)c1ccccc1NN=Cc2oc(cc2)c3ccccc3C
    l; c1ccc(c(c1)c2ccc(o2)/C=N/Nc3ccccc3C(=
    O)O)Cl    		 2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hydrazino]benzoic acid
    11261
    952
    CHEMBL2179292
    ZINC000095571693    		 1 C23 H25 N3 O3 InChI=1S/C23H25N3O3/c1-17
    -14-26(23(28)24-22(17)27)
    19-8-6-12-25(16-19)15-18-
    7-5-11-21(13-18)29-20-9-3
    -2-4-10-20/h2-5,7,9-11,13
    -14,19H,6,8,12,15-16H2,1H
    3,(H,24,27,28)/t19-/m0/s1;
    UVSXXFBEAJISCP-IBGZPJMESA-N    		 CC1=CN([CH]2CCCN(C2)Cc3cccc(Oc4ccccc4)c3
    )C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2CCC
    N(C2)Cc3cccc(c3)Oc4ccccc4; CC1=CN([C@H]2
    CCCN(C2)Cc3cccc(Oc4ccccc4)c3)C(=O)NC1=O;
    CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3cccc(c3)
    Oc4ccccc4    		 5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
    11262
    953
    CHEMBL3330125
    ZINC000098208612    		 1 C16 H11 Cl F3 N5 O InChI=1S/C16H11ClF3N5O/c1
    7-10-2-1-7(16(18,19)20)5-
    8(10)13-9(14(21)26)6-12(2
    4-13)11-3-4-23-15(22)25-1
    1/h1-6,24H,(H2,21,26)(H2,
    22,23,25);
    CZUQYAXYBOEHCY-UHFFFAOYSA-N    		 c1cc(c(cc1C(F)(F)F)c2c(cc([nH]2)c3ccnc(n
    3)N)C(=O)N)Cl; NC(=O)c1cc([nH]c1c2cc(ccc
    2Cl)C(F)(F)F)c3ccnc(N)n3; FC(F)(F)c3ccc(
    Cl)c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3    		 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
    11263
    954
    CHEMBL3797680
    ZINC000584905511    		 2 C18 H18 F N7 O S2 InChI=1S/C18H18FN7OS2/c1-
    9-13(19)14(28-3)23-17(22-
    9)26-7-11-15(27)25(2)16(2
    1)24-18(11,8-26)12-5-4-10
    (6-20)29-12/h4-5,11H,7-8H
    2,1-3H3,(H2,21,24)/t11-,1
    8-/m0/s1;
    RVOBSBJZKQOYEK-VOJFVSQTSA-N    		 [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc
    (c(c(n3)SC)F)C)c4ccc(s4)C#N; CSc1nc(nc(C
    )c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc
    (cc4)C#N; CSc1nc(nc(C)c1F)N2C[C@H]3C(=O)
    N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N; Cc1c(c(
    nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C
    #N)C)SC)F; Fc1c(SC)nc(nc1C)N3CC2C(=O)N(C
    )C(=[N@H])NC2(C3)c4sc(cc4)C#N    		 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
    11264
    956
    ZINC000003986375    		 1 C20 H18 N4 O2 S InChI=1S/C20H18N4O2S/c1-2
    2-16-6-3-2-5-14(16)18(15(
    13-21)19(22)25)23-8-10-24
    (11-9-23)20(26)17-7-4-12-
    27-17/h2-7,12H,8-11H2,1H3;
    GGGJOEPOPVIHEK-UHFFFAOYSA-N    		 CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4cc
    ccc14)C#N; CN1c2ccccc2C(=C(C1=O)C#N)N3CC
    N(CC3)C(=O)c4cccs4    		 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile
    11265
    957
    CHEMBL1230648
    ZINC000058655658    		 6 C24 H32 F2 N2 O2 S InChI=1S/C24H32F2N2O2S/c1
    -15(29)28-20(9-16-7-18(25
    )11-19(26)8-16)21(30)13-2
    7-24(5-6-24)22-10-17(14-3
    1-22)12-23(2,3)4/h7-8,10-
    11,14,20-21,27,30H,5-6,9,
    12-13H2,1-4H3,(H,28,29)/t
    20-,21+/m0/s1;
    YEGCCSKZPHGALE-LEWJYISDSA-N    		 CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CC2)c3cc
    (cs3)CC(C)(C)C)O; Fc1cc(cc(F)c1)CC(NC(=O
    )C)C(O)CNC3(c2scc(c2)CC(C)(C)C)CC3; CC(=
    O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CC
    2)c3cc(cs3)CC(C)(C)C)O; CC(=O)N[CH](Cc1c
    c(F)cc(F)c1)[CH](O)CNC2(CC2)c3scc(CC(C)(
    C)C)c3; CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C
    @H](O)CNC2(CC2)c3scc(CC(C)(C)C)c3    		 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
    11266
    958    		 6 C19 H21 N7 O3 InChI=1S/C19H21N7O3/c1-11
    -7-6-8-12(9-11)16-22-21-1
    3(29-16)10-26-14-15(20-18
    (26)23(2)3)24(4)19(28)25(
    5)17(14)27/h6-9H,10H2,1-5
    H3;
    NHRNLJPTVPQENT-UHFFFAOYSA-N    		 CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn
    3)c4cccc(C)c4; Cc1cccc(c1)c2nnc(o2)Cn3c4
    c(nc3N(C)C)N(C(=O)N(C4=O)C)C    		 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione;
    TH5427
    11267
    959
    DB07293
    ZINC000032602822    		 1 C11 H13 N O3 InChI=1S/C11H13NO3/c1-9(1
    3)7-12-11(14)15-8-10-5-3-
    2-4-6-10/h2-6H,7-8H2,1H3,
    (H,12,14);
    GVRXLHLFAABVLJ-UHFFFAOYSA-N    		 CC(=O)CNC(=O)OCc1ccccc1; O=C(C)CNC(=O)OC
    c1ccccc1    		 benzyl (2-oxopropyl)carbamate
    11268
    95B
    CHEMBL494132
    ZINC000003650087    		 7 C20 H22 N2 O8 InChI=1S/C20H22N2O8/c23-1
    4-8-3-5-11(16(14)25)18(27
    )21-10-2-1-7-13(20(29)30)
    22-19(28)12-6-4-9-15(24)1
    7(12)26/h3-6,8-9,13,23-26
    H,1-2,7,10H2,(H,21,27)(H,
    22,28)(H,29,30)/t13-/m0/s
    1;
    KQPFLOCEYZIIRD-ZDUSSCGKSA-N    		 OC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O
    )c2cccc(O)c2O; c1cc(c(c(c1)O)O)C(=O)NCCC
    CC(C(=O)O)NC(=O)c2cccc(c2O)O; OC(=O)[CH]
    (CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c
    2O; c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=
    O)O)NC(=O)c2cccc(c2O)O    		 Azotochelin
    11269
    95C
    CHEMBL424701
    ZINC000040812324    		 1 C15 H13 N3 O4 InChI=1S/C15H13N3O4/c16-1
    5(20)12-7-6-11(18(21)22)9
    -13(12)17-14(19)8-10-4-2-
    1-3-5-10/h1-7,9H,8H2,(H2,
    16,20)(H,17,19);
    YCAFMCMKNHYQFE-UHFFFAOYSA-N    		 NC(=O)c1ccc(cc1NC(=O)Cc2ccccc2)[N+]([O-]
    )=O; c1ccc(cc1)CC(=O)Nc2cc(ccc2C(=O)N)[N
    +](=O)[O-]; c1(C(=O)N)ccc(cc1NC(Cc2ccccc
    2)=O)[N+]([O-])=O    		 4-nitro-2-[(phenylacetyl)amino]benzamide
    11270
    95D    		 8 C15 H14 Br N5 O5 S2 InChI=1S/C15H14BrN5O5S2/c
    1-21-6-10(8-3-2-4-9(13(8)
    21)26-7-12(17)22)28(24,25
    )20-14(23)19-15-18-5-11(1
    6)27-15/h2-6H,7H2,1H3,(H2
    ,17,22)(H2,18,19,20,23);
    VFOPPFUYTVDUEG-UHFFFAOYSA-N    		 c2c(c1cccc(OCC(N)=O)c1n2C)S(NC(=O)Nc3sc(
    Br)cn3)(=O)=O; Cn1cc(c2c1c(ccc2)OCC(=O)N
    )S(=O)(=O)NC(=O)Nc3ncc(s3)Br; Cn1cc(c2cc
    cc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(B
    r)cn3    		 2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide
    11271
    95E
    CHEMBL44884
    DB00330
    ZINC000019364219    		 6 C10 H24 N2 O2 InChI=1S/C10H24N2O2/c1-3-
    9(7-13)11-5-6-12-10(4-2)8
    -14/h9-14H,3-8H2,1-2H3/t9
    -,10-/m0/s1;
    AEUTYOVWOVBAKS-UWVGGRQHSA-N    		 CCC(CO)NCCNC(CC)CO; CC[CH](CO)NCCN[CH](C
    C)CO; CC[C@@H](CO)NCCN[C@@H](CC)CO    		 Ethambutol
    11272
    95F
    CHEMBL4938738
    ZINC000000449124    		 2 C11 H18 N4 O InChI=1S/C11H18N4O/c1-3-9
    -8(2)13-11(12)14-10(9)15-
    4-6-16-7-5-15/h3-7H2,1-2H
    3,(H2,12,13,14);
    VYZIWKYGVDQKSB-UHFFFAOYSA-N    		 c2(nc(N1CCOCC1)c(c(n2)C)CC)N; CCc1c(nc(n
    c1N2CCOCC2)N)C; CCc1c(C)nc(N)nc1N2CCOCC2    		 5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
    11273
    95G    		 8 C14 H10 Br Cl2 N5 O4 S2 InChI=1S/C14H10BrCl2N5O4S
    2/c1-22-12(10(16)11(17)20
    -22)26-7-2-4-8(5-3-7)28(2
    4,25)21-13(23)19-14-18-6-
    9(15)27-14/h2-6H,1H3,(H2,
    18,19,21,23);
    PRZBYMWCBKOTJZ-UHFFFAOYSA-N    		 Cn1nc(Cl)c(Cl)c1Oc2ccc(cc2)[S](=O)(=O)NC
    (=O)Nc3sc(Br)cn3; Cn1c(c(c(n1)Cl)Cl)Oc2c
    cc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br; c2(O
    c1c(c(Cl)nn1C)Cl)ccc(cc2)S(NC(=O)Nc3sc(c
    n3)Br)(=O)=O    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-[(3,4-dichloro-1-methyl-1H-pyrazol-5-yl)oxy]benzene-1-sulfonamide
    11274
    95H    		 0 C16 H22 N2 O8 S InChI=1S/C16H22N2O8S/c1-7
    (19)10(14-12(21)11(20)13(
    22)16(26-14)27-2)17-15(23
    )8-3-5-9(6-4-8)18(24)25/h
    3-7,10-14,16,19-22H,1-2H3
    ,(H,17,23)/t7-,10-,11+,12
    -,13-,14-,16-/m1/s1;
    KAMQPAUJKUPLQE-CVTPPLIDSA-N    		 CC(C(C1C(C(C(C(O1)SC)O)O)O)NC(=O)c2ccc(c
    c2)[N+](=O)[O-])O; C[C@H]([C@H]([C@@H]1[
    C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(
    =O)c2ccc(cc2)[N+](=O)[O-])O; CS[CH]1O[CH
    ]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc(
    cc2)[N+]([O-])=O)[CH](C)O; CS[C@H]1O[C@@
    H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c
    2ccc(cc2)[N+]([O-])=O)[C@@H](C)O    		 ~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide;
    RB02
    11275
    95I
    ZINC000000504179    		 2 C14 H16 N4 O2 S InChI=1S/C14H16N4O2S/c19-
    13(20)12(6-11-8-15-9-17-1
    1)18-14(21)16-7-10-4-2-1-
    3-5-10/h1-5,8-9,12H,6-7H2
    ,(H,15,17)(H,19,20)(H2,16
    ,18,21)/t12-/m0/s1;
    VVJPSFQYFNALGR-LBPRGKRZSA-N    		 c1ccc(cc1)CNC(=S)NC(Cc2c[nH]cn2)C(=O)O;
    OC(=O)[C@H](Cc1c[nH]cn1)NC(=S)NCc2ccccc2
    ; c1ccc(cc1)CNC(=S)N[C@@H](Cc2c[nH]cn2)C
    (=O)O; O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]
    cn1; OC(=O)[CH](Cc1c[nH]cn1)NC(=S)NCc2cc
    ccc2    		 N-(benzylcarbamothioyl)-L-histidine
    11276
    95J    		 4 C11 H7 Br N4 O4 S3 InChI=1S/C11H7BrN4O4S3/c1
    2-8-5-13-11(22-8)14-10(17
    )16-23(18,19)9-2-1-7(21-9
    )6-3-4-20-15-6/h1-5H,(H2,
    13,14,16,17);
    QQPBXFNELFKWEI-UHFFFAOYSA-N    		 c1cc(sc1c2ccon2)S(=O)(=O)NC(=O)Nc3ncc(s3
    )Br; C(=O)(Nc1ncc(Br)s1)NS(c3ccc(c2ccon2
    )s3)(=O)=O; Brc1sc(NC(=O)N[S](=O)(=O)c2s
    c(cc2)c3ccon3)nc1    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
    11277
    95K
    CHEMBL4068944    		 1 C19 H29 Br N6 InChI=1S/C19H29BrN6/c1-14
    (2)13-26(10-7-15-3-5-16(2
    0)6-4-15)17-8-11-25(12-9-
    17)19-22-18(21)23-24-19/h
    3-6,14,17H,7-13H2,1-2H3,(
    H3,21,22,23,24);
    WDVUKPMRFMWTDG-UHFFFAOYSA-N    		 CC(C)CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]c
    (N)nn3; CC(C)CN(CCc1ccc(cc1)Br)C2CCN(CC2
    )c3[nH]c(nn3)N    		 1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine
    11278
    95L
    ZINC000019702770    		 2 C10 H9 F N4 O InChI=1S/C10H9FN4O/c11-5-
    1-2-8-6(3-5)9(12)7(4-14-8
    )10(16)15-13/h1-4H,13H2,(
    H2,12,14)(H,15,16);
    AJDQMOZVNBPAQN-UHFFFAOYSA-N    		 c1cc2c(cc1F)c(c(cn2)C(=O)NN)N; NNC(=O)c1
    cnc2ccc(F)cc2c1N; NNC(=O)c2cnc1ccc(cc1c2
    N)F    		 4-amino-6-fluoroquinoline-3-carbohydrazide
    11279
    95M    		 8 C12 H14 Br N3 O3 S3 InChI=1S/C12H14BrN3O3S3/c
    1-7(2)5-8-3-4-10(20-8)22(
    18,19)16-11(17)15-12-14-6
    -9(13)21-12/h3-4,6-7H,5H2
    ,1-2H3,(H2,14,15,16,17);
    ZCLMGAPJJHGZCV-UHFFFAOYSA-N    		 CC(C)Cc1ccc(s1)S(=O)(=O)NC(=O)Nc2ncc(s2)
    Br; CC(C)Cc1sc(cc1)[S](=O)(=O)NC(=O)Nc2s
    c(Br)cn2; C(=O)(NS(c1sc(CC(C)C)cc1)(=O)=
    O)Nc2sc(Br)cn2    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
    11280
    95N
    CHEMBL4086986    		 1 C16 H23 Br N6 InChI=1S/C16H23BrN6/c1-22
    (9-6-12-2-4-13(17)5-3-12)
    14-7-10-23(11-8-14)16-19-
    15(18)20-21-16/h2-5,14H,6
    -11H2,1H3,(H3,18,19,20,21
    );
    DRIHQKATVUWZLY-UHFFFAOYSA-N    		 CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]nc(n3)
    N; CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]nc(
    N)n3    		 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine
    11281
    95O
    CHEMBL5075463    		 1 C19 H18 N6 O2 InChI=1S/C19H18N6O2/c1-10
    -22-23-17-14(20)6-12(9-24
    (10)17)19(27)25-15-7-11-4
    -2-3-5-13(11)16(25)8-21-1
    8(15)26/h2-6,9,15-16H,7-8
    ,20H2,1H3,(H,21,26)/t15-,
    16-/m0/s1;
    MHYBWRVBBIRKIQ-HOTGVXAUSA-N    		 Cc1nnc2n1cc(cc2N)C(=O)N3C4Cc5ccccc5C3CNC
    4=O; Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4Cc5cc
    ccc5[C@@H]3CNC4=O; Cc1nnc2n1cc(cc2N)C(=O
    )N3[CH]4CNC(=O)[CH]3Cc5ccccc45; Cc1nnc2n
    1cc(cc2N)C(=O)N3[C@H]4CNC(=O)[C@@H]3Cc5c
    cccc45    		 (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
    11282
    95P
    CHEMBL610462
    ZINC000045393467    		 8 C8 H4 Br2 Cl N3 O3 S3 InChI=1S/C8H4Br2ClN3O3S3/
    c9-3-1-5(19-6(3)11)20(16,
    17)14-7(15)13-8-12-2-4(10
    )18-8/h1-2H,(H2,12,13,14,
    15);
    KCDHTUJNBLJXDX-UHFFFAOYSA-N    		 c1c(c(sc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)
    Br; Clc1sc(cc1Br)[S](=O)(=O)NC(=O)Nc2sc(
    Br)cn2; c1(sc(cn1)Br)NC(=O)NS(c2cc(c(Cl)
    s2)Br)(=O)=O    		 4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide
    11283
    95Q
    CHEMBL4077482    		 1 C22 H27 Cl N6 InChI=1S/C22H27ClN6/c23-1
    9-8-6-17(7-9-19)10-13-29(
    16-18-4-2-1-3-5-18)20-11-
    14-28(15-12-20)22-25-21(2
    4)26-27-22/h1-9,20H,10-16
    H2,(H3,24,25,26,27);
    RMLGDXMULTYVKN-UHFFFAOYSA-N    		 c1ccc(cc1)CN(CCc2ccc(cc2)Cl)C3CCN(CC3)c4
    [nH]nc(n4)N; Nc1n[nH]c(n1)N2CCC(CC2)N(CC
    c3ccc(Cl)cc3)Cc4ccccc4    		 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine
    11284
    95R
    ZINC000004912468    		 2 C16 H17 N O3 InChI=1S/C16H17NO3/c1-20-
    14-8-3-2-5-10(14)11-9-15(
    19)17-12-6-4-7-13(18)16(1
    1)12/h2-3,5,8,11H,4,6-7,9
    H2,1H3,(H,17,19)/t11-/m1/
    s1;
    MDOFNEVXYMTSSJ-LLVKDONJSA-N    		 N3C1=C(C(CCC1)=O)C(c2ccccc2OC)CC3=O; COc
    1ccccc1[C@H]2CC(=O)NC3=C2C(=O)CCC3; COc1
    ccccc1[CH]2CC(=O)NC3=C2C(=O)CCC3; COc1cc
    ccc1C2CC(=O)NC3=C2C(=O)CCC3    		 (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
    11285
    95S
    CHEMBL590361
    ZINC000045336014    		 8 C12 H14 Br N3 O4 S3 InChI=1S/C12H14BrN3O4S3/c
    1-7-5-10(21-8(7)3-4-20-2)
    23(18,19)16-11(17)15-12-1
    4-6-9(13)22-12/h5-6H,3-4H
    2,1-2H3,(H2,14,15,16,17);
    GYLXXAGXBDRUHI-UHFFFAOYSA-N    		 COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)
    cn2; Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc
    (s2)Br; C(=O)(NS(c1cc(c(CCOC)s1)C)(=O)=O
    )Nc2sc(cn2)Br    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
    11286
    95T
    CHEMBL250699
    ZINC000014982453    		 3 C19 H16 Cl N O4 InChI=1S/C19H16ClNO4/c1-2
    3-15-9-14(10-16(11-15)24-
    2)21-19(22)18-8-7-17(25-1
    8)12-3-5-13(20)6-4-12/h3-
    11H,1-2H3,(H,21,22);
    VHKBTPQDHDSBSP-UHFFFAOYSA-N    		 COc1cc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)cc(OC
    )c1; COc1cc(cc(c1)OC)NC(=O)c2ccc(o2)c3cc
    c(cc3)Cl    		 5-(4-chlorophenyl)-~{N}-(3,5-dimethoxyphenyl)furan-2-carboxamide
    11287
    95U
    CHEMBL4749823    		 2 C17 H15 N3 O InChI=1S/C17H15N3O/c1-3-1
    6(21)18-13-6-4-5-12(10-13
    )17-14-8-7-11(2)9-15(14)1
    9-20-17/h3-10H,1H2,2H3,(H
    ,18,21)(H,19,20);
    YCMAZDUWLKXRRU-UHFFFAOYSA-N    		 Cc1ccc2c([nH]nc2c3cccc(NC(=O)C=C)c3)c1;
    Cc1ccc2c(c1)[nH]nc2c3cccc(c3)NC(=O)C=C;
    O=C(\C=C)Nc3cc(c1c2c(nn1)cc(cc2)C)ccc3    		 N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide
    11288
    95V
    ZINC000114917844    		 4 C14 H11 Br N4 O3 S3 InChI=1S/C14H11BrN4O3S3/c
    1-8-17-11(7-23-8)9-2-4-10
    (5-3-9)25(21,22)19-13(20)
    18-14-16-6-12(15)24-14/h2
    -7H,1H3,(H2,16,18,19,20);
    PBJUIJVIZOCYKR-UHFFFAOYSA-N    		 c1(ncc(Br)s1)NC(=O)NS(c3ccc(c2nc(C)sc2)c
    c3)(=O)=O; Cc1scc(n1)c2ccc(cc2)[S](=O)(=
    O)NC(=O)Nc3sc(Br)cn3; Cc1nc(cs1)c2ccc(cc
    2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonamide
    11289
    95W
    CHEMBL4870416    		 2 C22 H24 N4 O3 InChI=1S/C22H24N4O3/c1-16
    -14-26(22(28)24-21(16)27)
    18-10-12-25(13-11-18)15-1
    7-6-5-9-20(23-17)29-19-7-
    3-2-4-8-19/h2-9,14,18H,10
    -13,15H2,1H3,(H,24,27,28);
    BKRRWLAIGUKKJX-UHFFFAOYSA-N    		 CC1=CN(C2CCN(CC2)Cc3cccc(Oc4ccccc4)n3)C(
    =O)NC1=O; CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc
    3cccc(n3)Oc4ccccc4    		 5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione
    11290
    95X
    CHEMBL5087882    		 2 C22 H17 Cl2 F O3 InChI=1S/C22H17Cl2FO3/c1-
    12-14(6-10-20(26)27)3-4-1
    5-5-7-16(11-17(12)15)28-1
    3(2)21-18(23)8-9-19(25)22
    (21)24/h3-11,13H,1-2H3,(H
    ,26,27)/b10-6+/t13-/m0/s1;
    RHZRLFIWQWRTKH-PPOCWRSBSA-N    		 Cc1c(ccc2c1cc(cc2)O[C@@H](C)c3c(ccc(c3Cl
    )F)Cl)/C=C/C(=O)O; C[CH](Oc1ccc2ccc(C=CC
    (O)=O)c(C)c2c1)c3c(Cl)ccc(F)c3Cl; C[C@H]
    (Oc1ccc2ccc(\C=C\C(O)=O)c(C)c2c1)c3c(Cl)
    ccc(F)c3Cl; Cc1c(ccc2c1cc(cc2)OC(C)c3c(c
    cc(c3Cl)F)Cl)C=CC(=O)O; Clc1ccc(F)c(Cl)c
    1C(C)Oc1cc2c(C)c(/C=C/C(=O)O)ccc2cc1    		 (2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid
    11291
    95Y    		 11 C18 H23 Br N4 O5 S2 InChI=1S/C18H23BrN4O5S2/c
    1-12-9-17(29-14(12)3-6-27
    -2)30(25,26)22-18(24)21-1
    5-10-13(19)11-16(20-15)23
    -4-7-28-8-5-23/h9-11H,3-8
    H2,1-2H3,(H2,20,21,22,24);
    NBRRDKKQCMJFFK-UHFFFAOYSA-N    		 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2
    )N3CCOCC3)Br; c2(nc(NC(=O)NS(c1cc(c(CCOC
    )s1)C)(=O)=O)cc(c2)Br)N3CCOCC3; COCCc1sc
    (cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(n2)N3
    CCOCC3    		 N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
    11292
    95Z
    ZINC000004096149    		 1 C6 H13 N O5 InChI=1S/C6H13NO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1,7H2/t2-,3+,4-,
    5-,6+/m1/s1;
    MSWZFWKMSRAUBD-RXRWUWDJSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)
    N)O)O)O; N[CH]1[CH](O)O[CH](CO)[CH](O)[C
    H]1O; C(C1C(C(C(C(O1)O)N)O)O)O; N[C@@H]1
    [C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O    		 2-amino-2-deoxy-alpha-D-mannopyranose;
    alpha-D-mannosamine;
    2-amino-2-deoxy-alpha-D-mannose;
    2-amino-2-deoxy-D-mannose;
    2-amino-2-deoxy-mannose
    11293
    960    		 2 C16 H11 Cl N8 O2 S InChI=1S/C16H11ClN8O2S/c1
    -23-9-11(6-20-23)10-4-13-
    12(18-5-10)7-21-25(13)28(
    26,27)16-8-19-15-3-2-14(1
    7)22-24(15)16/h2-9H,1H3;
    SOZCWCPVKIINOB-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3c(cnn3S(=O)(=O)c4cnc5n4nc
    (cc5)Cl)nc2; c1(cnn(c1)C)c2cnc3c(c2)n(nc
    3)S(c5n4nc(Cl)ccc4nc5)(=O)=O; Cn1cc(cn1)
    c2cnc3cnn(c3c2)[S](=O)(=O)c4cnc5ccc(Cl)n
    n45    		 1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
    11294
    961
    DB07294
    ZINC000002046792    		 2 C23 H26 F N O4 InChI=1S/C23H26FNO4/c1-22
    (2)9-10-23(3,4)16-11-13(5
    -7-15(16)22)19(26)20(27)2
    5-18-8-6-14(21(28)29)12-1
    7(18)24/h5-8,11-12,19,26H
    ,9-10H2,1-4H3,(H,25,27)(H
    ,28,29)/t19-/m0/s1;
    AANFHDFOMFRLLR-IBGZPJMESA-N    		 O=C(O)c1ccc(c(F)c1)NC(=O)C(O)c2ccc3c(c2)
    C(CCC3(C)C)(C)C; CC1(CCC(c2c1ccc(c2)[C@@
    H](C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C; CC1
    (C)CCC(C)(C)c2cc(ccc12)[CH](O)C(=O)Nc3cc
    c(cc3F)C(O)=O; CC1(CCC(c2c1ccc(c2)C(C(=O
    )Nc3ccc(cc3F)C(=O)O)O)(C)C)C; CC1(C)CCC(
    C)(C)c2cc(ccc12)[C@H](O)C(=O)Nc3ccc(cc3F
    )C(O)=O    		 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID;
    BMS961
    11295
    962
    ZINC000000393565    		 2 C8 H19 N O3 InChI=1S/C8H19NO3/c1-7(11
    )5-9(3-4-10)6-8(2)12/h7-8
    ,10-12H,3-6H2,1-2H3/t7-,8
    -/m0/s1;
    HHKUQCFQGCCLGA-YUMQZZPRSA-N    		 CC(CN(CCO)CC(C)O)O; C[C@H](O)CN(CCO)C[C@
    H](C)O; C[CH](O)CN(CCO)C[CH](C)O; C[C@@H
    ](CN(CCO)C[C@H](C)O)O    		 (2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
    11296
    963
    CHEMBL5074753    		 1 C20 H20 N2 O5 InChI=1S/C20H20N2O5/c1-26
    -16-8-12(9-17(27-2)18(16)
    23)20(25)22-14-7-11-5-3-4
    -6-13(11)15(22)10-21-19(1
    4)24/h3-6,8-9,14-15,23H,7
    ,10H2,1-2H3,(H,21,24)/t14
    -,15-/m0/s1;
    JRZNNUGTWNEAQO-GJZGRUSLSA-N    		 COc1cc(cc(OC)c1O)C(=O)N2[C@H]3Cc4ccccc4[
    C@@H]2CNC3=O; COc1cc(cc(c1O)OC)C(=O)N2[C
    @H]3Cc4ccccc4[C@@H]2CNC3=O; COc1cc(cc(c1
    O)OC)C(=O)N2C3Cc4ccccc4C2CNC3=O; COc1cc(
    cc(OC)c1O)C(=O)N2[CH]3Cc4ccccc4[CH]2CNC3
    =O    		 (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
    11297
    964
    ZINC000100032366    		 1 C19 H27 N5 O5 S2 InChI=1S/C19H27N5O5S2/c1-
    12(25)20-8-10-30-31-11-9-
    23-17(26)13-2-4-14(5-3-13
    )24-18(27)15-16(19(28)29)
    22-7-6-21-15/h6-7,13-14H,
    2-5,8-11H2,1H3,(H,20,25)(
    H,23,26)(H,24,27)(H,28,29
    )/t13-,14+;
    OMSKFAYIWROESZ-OKILXGFUSA-N    		 O=C(c1nccnc1C(=O)O)NC2CCC(C(=O)NCCSSCCNC
    (=O)C)CC2; CC(=O)NCCSSCCNC(=O)C1CCC(CC1)
    NC(=O)c2c(nccn2)C(=O)O; CC(=O)NCCSSCCNC(
    =O)[C@H]1CC[C@H](CC1)NC(=O)c2nccnc2C(O)=
    O; CC(=O)NCCSSCCNC(=O)[CH]1CC[CH](CC1)NC
    (=O)c2nccnc2C(O)=O    		 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID;
    SP7343-SP7964
    11298
    965
    CHEMBL59030
    DB03791
    ZINC000003966253    		 6 C33 H31 Cl F3 N O3 InChI=1S/C33H31ClF3NO3/c3
    4-32-27(15-8-17-30(32)33(
    35,36)37)22-38(18-9-19-41
    -28-16-7-10-24(20-28)21-3
    1(39)40)23-29(25-11-3-1-4
    -12-25)26-13-5-2-6-14-26/
    h1-8,10-17,20,29H,9,18-19
    ,21-23H2,(H,39,40);
    NAXSRXHZFIBFMI-UHFFFAOYSA-N    		 Clc1c(cccc1CN(CCCOc2cc(ccc2)CC(=O)O)CC(c
    3ccccc3)c4ccccc4)C(F)(F)F; OC(=O)Cc1cccc
    (OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl
    )C(F)(F)F)c1; c1ccc(cc1)C(CN(CCCOc2cccc(
    c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc
    4; c1ccc(cc1)C(C[N@](CCCOc2cccc(c2)CC(=O
    )O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc4    		 [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid
    11299
    966    		 1 C35 H49 N O9 InChI=1S/C35H49NO9/c1-8-3
    6-17-32(18-40-3)14-13-23(
    42-5)35-22-15-33(39)24(43
    -6)16-34(45-19(2)37,27(31
    (35)36)29(44-7)30(32)35)2
    5(22)26(33)28(38)20-9-11-
    21(41-4)12-10-20/h9-12,22
    -27,29-31,39H,8,13-18H2,1
    -7H3/t22-,23+,24+,25-,26-
    ,27+,29-,30-,31-,32+,33+,
    34-,35+/m1/s1;
    YRECILNLFWZVRM-RVQAGUQOSA-N    		 CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C
    6C(=O)c7ccc(cc7)OC)O)OC)OC(=O)C)OC)OC)CO
    C; CCN1C[C]2(CC[CH](OC)[C]34[CH]5C[C]6(O
    )[CH](C[C](OC(C)=O)([CH]([CH](OC)[CH]23)
    [CH]14)[CH]5[CH]6C(=O)c7ccc(OC)cc7)OC)CO
    C; CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5
    C[C@]6(O)[C@H](C[C@](OC(C)=O)([C@@H]([C@
    @H](OC)[C@H]23)[C@@H]14)[C@H]5[C@@H]6C(=
    O)c7ccc(OC)cc7)OC)COC; CCN1C[C@@]2(CC[C@
    @H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)
    [C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@@H
    ]6C(=O)c7ccc(cc7)OC)O)OC)OC(=O)C)OC)OC)C
    OC    		 [(1S,2R,3R,4R,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate;
    Bulleyaconitine A
    11300
    967
    ZINC000118230228    		 8 C12 H8 Br N3 O3 S3 InChI=1S/C12H8BrN3O3S3/c1
    3-10-5-14-12(21-10)15-11(
    17)16-22(18,19)9-6-20-8-4
    -2-1-3-7(8)9/h1-6H,(H2,14
    ,15,16,17);
    YVUPAWIDSNSGIT-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s
    3)Br; N(C(=O)Nc1sc(cn1)Br)S(c2csc3c2cccc
    3)(=O)=O; Brc1sc(NC(=O)N[S](=O)(=O)c2csc
    3ccccc23)nc1    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1-benzothiophene-3-sulfonamide
    11301
    968
    CHEMBL305785
    DB07295
    ZINC000002047504    		 1 C19 H13 N O6 InChI=1S/C19H13NO6/c21-12
    -9-8-11-4-3-7-16(14(11)10
    -12)20(17(22)19(25)26)15-
    6-2-1-5-13(15)18(23)24/h1
    -10,21H,(H,23,24)(H,25,26
    );
    IGOULVZYQKJJKC-UHFFFAOYSA-N    		 O=C(O)c1ccccc1N(c2c3c(ccc2)ccc(O)c3)C(=O
    )C(=O)O; c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc
    (cc3)O)C(=O)C(=O)O; Oc1ccc2cccc(N(C(=O)C
    (O)=O)c3ccccc3C(O)=O)c2c1    		 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID;
    COMPOUND 8B
    11302
    969    		 1 C22 H18 O6 InChI=1S/C22H18O6/c1-4-22
    (3,27)15-9-14(24)16-10(2)
    8-12-18(21(16)28-15)20(26
    )17-11(19(12)25)6-5-7-13(
    17)23/h5-9,23,27H,4H2,1-3
    H3/t22-/m0/s1;
    SUGGWZIKECZBID-QFIPXVFZSA-N    		 CCC(C)(C1=CC(=O)c2c(cc3c(c2O1)C(=O)c4c(c
    ccc4O)C3=O)C)O; CC[C](C)(O)C1=CC(=O)c2c(
    C)cc3C(=O)c4cccc(O)c4C(=O)c3c2O1; CC[C@]
    (C)(O)C1=CC(=O)c2c(C)cc3C(=O)c4cccc(O)c4
    C(=O)c3c2O1; CCC(C1=CC(c4c(O1)c3C(=O)c2c
    (O)cccc2C(c3cc4C)=O)=O)(O)C; CC[C@@](C)(
    C1=CC(=O)c2c(cc3c(c2O1)C(=O)c4c(cccc4O)C
    3=O)C)O    		 11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
    11303
    96A    		 10 C15 H18 Br N5 O5 S2 InChI=1S/C15H18BrN5O5S2/c
    1-8-5-13(27-10(8)3-4-26-2
    )28(24,25)21-15(23)20-12-
    7-9(16)6-11(18-12)19-14(1
    7)22/h5-7H,3-4H2,1-2H3,(H
    5,17,18,19,20,21,22,23);
    LBQKZXCDZYAHAH-UHFFFAOYSA-N    		 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2
    )NC(=O)N)Br; N(C(=O)Nc1cc(cc(n1)NC(N)=O)
    Br)S(c2cc(c(CCOC)s2)C)(=O)=O; COCCc1sc(c
    c1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(NC(N)=O
    )n2    		 N-{[4-bromo-6-(carbamoylamino)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
    11304
    96B
    ZINC000001444851    		 2 C10 H13 N InChI=1S/C10H13N/c1-2-5-9
    (6-3-1)10-7-4-8-11-10/h1-
    3,5-6,10-11H,4,7-8H2/t10-
    /m1/s1;
    JUTDHSGANMHVIC-SNVBAGLBSA-N    		 c1ccc(cc1)[C@H]2CCCN2; C1CN[C@H](C1)c2cc
    ccc2; C1CN[CH](C1)c2ccccc2; c1ccc(cc1)C2
    CCCN2; N1C(CCC1)c2ccccc2    		 (2R)-2-phenylpyrrolidine
    11305
    96C
    CHEMBL4295060    		 2 C21 H24 N2 O4 InChI=1S/C21H24N2O4/c1-6-
    27-16-9-7-14(8-10-16)17-1
    3-23(2)22-20(17)15-11-18(
    24-3)21(26-5)19(12-15)25-
    4/h7-13H,6H2,1-5H3;
    YWYCRTNRTJCKHS-UHFFFAOYSA-N    		 CCOc1ccc(cc1)c2cn(nc2c3cc(c(c(c3)OC)OC)O
    C)C; CCOc1ccc(cc1)c2cn(C)nc2c3cc(c(c(c3)
    OC)OC)OC; CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC
    )c(OC)c(OC)c3    		 4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
    11306
    96D    		 8 C13 H9 F2 N5 O4 S InChI=1S/C13H9F2N5O4S/c14
    -12(15)24-9-2-1-3-10(4-9)
    25(22,23)20-13(21)19-11-7
    -17-8(5-16)6-18-11/h1-4,6
    -7,12H,(H2,18,19,20,21);
    OWMYCUOZBLTFPG-UHFFFAOYSA-N    		 N(C(Nc1cnc(C#N)cn1)=O)S(c2cc(ccc2)OC(F)F
    )(=O)=O; c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cn
    c(cn2)C#N)OC(F)F; FC(F)Oc1cccc(c1)[S](=O
    )(=O)NC(=O)Nc2cnc(cn2)C#N    		 N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide
    11307
    96E
    ZINC000004578728    		 2 C10 H23 N O2 InChI=1S/C10H23NO2/c1-2-6
    -11(8-10-13)7-4-3-5-9-12/
    h12-13H,2-10H2,1H3;
    XJBJEDGBRSPREH-UHFFFAOYSA-N    		 CCCN(CCCCCO)CCO; CCCN(CCO)CCCCCO 5-[2-hydroxyethyl(propyl)amino]pentan-1-ol
    11308
    96F    		 1 C22 H20 O7 InChI=1S/C22H20O7/c1-4-22
    (3,29)15(25)9-14(24)16-10
    (2)8-12-18(20(16)27)21(28
    )17-11(19(12)26)6-5-7-13(
    17)23/h5-8,23,27,29H,4,9H
    2,1-3H3/t22-/m1/s1;
    GKTUDYUEHORVMC-JOCHJYFZSA-N    		 CC[C@@](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3
    cccc(O)c3C(=O)c2c1O; CCC(O)(C(CC(c3c(cc2
    C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C; CC
    [C](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc
    (O)c3C(=O)c2c1O; CCC(C)(C(=O)CC(=O)c1c(c
    c2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O; CC[C@]
    (C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(ccc
    c3O)C2=O)C)O    		 1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
    11309
    96G    		 8 C15 H12 Br N3 O4 S3 InChI=1S/C15H12BrN3O4S3/c
    1-23-10-4-2-9(3-5-10)11-6
    -7-13(24-11)26(21,22)19-1
    4(20)18-15-17-8-12(16)25-
    15/h2-8H,1H3,(H2,17,18,19
    ,20);
    VEONXVUGUSCRAT-UHFFFAOYSA-N    		 COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc
    3sc(Br)cn3; COc1ccc(cc1)c2ccc(s2)S(=O)(=
    O)NC(=O)Nc3ncc(s3)Br; C(Nc1ncc(s1)Br)(NS
    (c2ccc(s2)c3ccc(cc3)OC)(=O)=O)=O    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide
    11310
    96H
    ZINC000100649866    		 1 C9 H21 N O3 InChI=1S/C9H21NO3/c1-7(11
    )4-10(5-8(2)12)6-9(3)13/h
    7-9,11-13H,4-6H2,1-3H3/t7
    -,8-,9-/m0/s1;
    SLINHMUFWFWBMU-CIUDSAMLSA-N    		 CC(CN(CC(C)O)CC(C)O)O; C[C@@H](CN(C[C@H]
    (C)O)C[C@H](C)O)O; C[C@H](O)CN(C[C@H](C)
    O)C[C@H](C)O; C[CH](O)CN(C[CH](C)O)C[CH]
    (C)O    		 Triisopropanolamine
    11311
    96I    		 0 C22 H25 N7 O InChI=1S/C22H25N7O/c1-2-1
    6-17(12-23)21(27-19(20(26
    )30)14-6-4-3-5-7-14)28-22
    (18(16)13-24)29-10-8-15(2
    5)9-11-29/h3-7,15,19H,2,8
    -11,25H2,1H3,(H2,26,30)(H
    ,27,28)/t19-/m1/s1;
    KTLVWLAGCPGLOU-LJQANCHMSA-N    		 CCc1c(c(nc(c1C#N)N2CCC(CC2)N)N[C@H](c3cc
    ccc3)C(=O)N)C#N; CCc1c(C#N)c(N[C@@H](C(N
    )=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N; CCc1c
    (c(nc(c1C#N)N2CCC(CC2)N)NC(c3ccccc3)C(=O
    )N)C#N; NC(=O)C(Nc1nc(c(C#N)c(CC)c1C#N)N
    1CCC(N)CC1)c1ccccc1; CCc1c(C#N)c(N[CH](C
    (N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N    		 (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide
    11312
    96J    		 4 C12 H12 Br N3 O3 S2 InChI=1S/C12H12BrN3O3S2/c
    1-7-4-3-5-9(6-7)21(18,19)
    16-12(17)14-11-10(13)8(2)
    15-20-11/h3-6H,1-2H3,(H2,
    14,16,17);
    VHHHRTHSENFAMN-UHFFFAOYSA-N    		 Cc1cccc(c1)S(=O)(=O)NC(=O)Nc2c(c(ns2)C)B
    r; Cc1cccc(c1)[S](=O)(=O)NC(=O)Nc2snc(C)
    c2Br; C(=O)(Nc1c(c(ns1)C)Br)NS(c2cc(C)cc
    c2)(=O)=O    		 N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide
    11313
    96K
    ZINC000001648968    		 2 C12 H27 N O InChI=1S/C12H27NO/c1-3-9-
    13(10-4-2)11-7-5-6-8-12-1
    4/h14H,3-12H2,1-2H3;
    NGLYVCQIAOHIJE-UHFFFAOYSA-N    		 CCCN(CCC)CCCCCCO 6-dipropylamino-1-hexanol
    11314
    96L
    CHEMBL5079885    		 1 C30 H39 F N8 O2 InChI=1S/C30H39FN8O2/c1-1
    7(2)25-26-21-9-7-6-8-19(2
    1)14-24(28(40)33-25)38(26
    )29(41)23-15-22(27-35-34-
    18(3)39(27)36-23)32-20-10
    -12-37(13-11-20)16-30(4,5
    )31/h6-9,15,17,20,24-26,3
    2H,10-14,16H2,1-5H3,(H,33
    ,40)/t24-,25+,26+/m0/s1;
    NGXAMXNWIHBLBN-JIMJEQGWSA-N    		 Cc1nnc2n1nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O
    )N4C5Cc6ccccc6C4C(NC5=O)C(C)C; Cc1nnc2n1
    nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O)N4[C@H]5
    Cc6ccccc6[C@@H]4[C@H](NC5=O)C(C)C; CC(C)
    [CH]1NC(=O)[CH]2Cc3ccccc3[CH]1N2C(=O)c4c
    c(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4; CC(
    C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(
    =O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n
    4    		 (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
    11315
    96M
    CHEMBL49120
    ZINC000001486219    		 1 C26 H27 Cl2 N5 O2 InChI=1S/C26H27Cl2N5O2/c1
    -4-33(5-2)13-14-35-19-11-
    9-18(10-12-19)30-26-29-16
    -17-15-20(25(34)32(3)24(1
    7)31-26)23-21(27)7-6-8-22
    (23)28/h6-12,15-16H,4-5,1
    3-14H2,1-3H3,(H,29,30,31);
    IFPPYSWJNWHOLQ-UHFFFAOYSA-N    		 CCN(CC)CCOc4ccc(Nc1ncc2c(n1)N(C(C(=C2)c3
    c(cccc3Cl)Cl)=O)C)cc4; CCN(CC)CCOc1ccc(c
    c1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)
    Cl)C; CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(
    C)c3n2)c4c(Cl)cccc4Cl)cc1    		 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
    11316
    96N    		 1 C21 H22 N2 O2 InChI=1S/C21H22N2O2/c1-4-
    17-19(14(3)24)13(2)23-20(
    17)21(25)22-12-16-10-7-9-
    15-8-5-6-11-18(15)16/h5-1
    1,23H,4,12H2,1-3H3,(H,22,
    25);
    PDRFAPMZSRHWMA-UHFFFAOYSA-N    		 CCc1c(c([nH]c1C(=O)NCc2cccc3c2cccc3)C)C(
    =O)C; CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cc
    cc3ccccc23    		 4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl)-1~{H}-pyrrole-2-carboxamide;
    XDM4
    11317
    96O    		 1 C10 H17 N3 O6 InChI=1S/C10H17N3O6/c1-13
    -2-5(11-12-13)4-18-10-9(1
    7)8(16)7(15)6(3-14)19-10/
    h2,6-10,14-17H,3-4H2,1H3/
    t6-,7-,8+,9+,10+/m1/s1;
    GTGCGDYGALMCDQ-ZJDVBMNYSA-N    		 Cn1cc(nn1)COC2C(C(C(C(O2)CO)O)O)O; Cn1cc
    (CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)nn
    1; C2(C(C(C(OCc1nnn(C)c1)OC2CO)O)O)O; Cn
    1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[
    C@@H]2O)nn1; Cn1cc(nn1)CO[C@@H]2[C@H]([C
    @H]([C@@H]([C@H](O2)CO)O)O)O    		 (1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside;
    (1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannoside;
    (1-methyl-1H-1,2,3-triazol-4-yl)methyl D-mannoside;
    (1-methyl-1H-1,2,3-triazol-4-yl)methyl mannoside
    11318
    96P
    ZINC000098208613    		 4 C25 H20 F3 N O12 InChI=1S/C25H20F3NO12/c26
    -25(27,28)13-2-1-3-14(8-1
    3)41-24(38)29-9-15(40-23(
    37)12-6-18(32)21(35)19(33
    )7-12)10-39-22(36)11-4-16
    (30)20(34)17(31)5-11/h1-8
    ,15,30-35H,9-10H2,(H,29,3
    8)/t15-/m0/s1;
    OXWKLJPAKUDPJY-HNNXBMFYSA-N    		 Oc1cc(cc(O)c1O)C(=O)OC[CH](CNC(=O)Oc2ccc
    c(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3; O
    c1cc(cc(O)c1O)C(=O)OC[C@H](CNC(=O)Oc2ccc
    c(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3; c
    1cc(cc(c1)OC(=O)NC[C@@H](COC(=O)c2cc(c(c
    (c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F
    )F; c1cc(cc(c1)OC(=O)NCC(COC(=O)c2cc(c(c
    (c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F
    )F; FC(F)(F)c3cc(OC(=O)NCC(OC(=O)c1cc(O)
    c(O)c(O)c1)COC(=O)c2cc(O)c(O)c(O)c2)ccc3    		 (2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl bis(3,4,5-trihydroxybenzoate)
    11319
    96Q
    CHEMBL4297467
    ZINC000253387914    		 3 C35 H29 F3 N4 O3 InChI=1S/C35H29F3N4O3/c36
    -28-9-7-24(8-10-28)30-19-
    26(23-3-5-25(6-4-23)34(44
    )42-15-13-35(37,38)14-16-
    42)17-27-18-29(45-33(27)3
    0)21-41-32(43)12-2-22-1-1
    1-31(39)40-20-22/h1-12,17
    -20H,13-16,21H2,(H2,39,40
    )(H,41,43)/b12-2+;
    MRFOPLWJZULAQD-SWGQDTFXSA-N    		 c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)CNC
    (=O)/C=C/c5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F
    ; c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)C
    NC(=O)C=Cc5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F
    ; Nc1ccc(C=CC(=O)NCc2oc3c(c2)cc(cc3c4ccc
    (F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
    ; Nc1ccc(/C=C/C(=O)NCc2oc3c(c2)cc(cc3c4c
    cc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)c
    n1    		 (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
    11320
    96R    		 1 C12 H10 N4 O InChI=1S/C12H10N4O/c13-11
    -6-9(16-5-4-14-7-16)8-2-1
    -3-10(17)12(8)15-11/h1-7,
    17H,(H2,13,15);
    KIUKAVSOOCERDK-UHFFFAOYSA-N    		 Nc1cc(n2ccnc2)c3cccc(O)c3n1; c1cc2c(cc(n
    c2c(c1)O)N)n3ccnc3; c1ccc(c3c1c(n2ccnc2)
    cc(n3)N)O    		 2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
    11321
    96S
    CHEMBL4757779    		 1 C20 H19 Cl2 N5 O2 InChI=1S/C20H19Cl2N5O2/c1
    -3-27-13(8-12-4-5-14(29-2
    )9-15(12)21)10-26(20(27)2
    8)11-18-23-16-6-7-17(22)2
    4-19(16)25-18/h4-7,9-10H,
    3,8,11H2,1-2H3,(H,23,24,2
    5);
    RDYREYRDYHMQKI-UHFFFAOYSA-N    		 Clc4c(CC=3N(C(=O)N(Cc2nc1c(nc(cc1)Cl)n2)
    C=3)CC)ccc(c4)OC; CCN1C(=CN(C1=O)Cc2[nH]
    c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC; CCN1C(=O
    )N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)c
    c4Cl    		 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one
    11322
    96T    		 0 C29 H37 N2 O2 InChI=1S/C29H37N2O2/c1-28
    (2)22-12-5-7-14-24(22)30(
    18-10-20-32)26(28)16-9-17
    -27-29(3,4)23-13-6-8-15-2
    5(23)31(27)19-11-21-33/h5
    -9,12-17,32-33H,10-11,18-
    21H2,1-4H3/q+1;
    RABDLLNSNYDNIC-UHFFFAOYSA-N    		 CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3C
    CCO)(C)C)CCCO)C; CC1(C)C(=CC=CC2=[N+](CC
    CO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14; CC1(
    c2ccccc2[N+](=C1/C=C/C=C\3/C(c4ccccc4N3C
    CCO)(C)C)CCCO)C; CC1(C)/C(=C/C=C/C2=[N+]
    (CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14    		 3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol
    11323
    96U    		 1 C12 H10 N4 O2 InChI=1S/C12H10N4O2/c13-1
    1-5-9(16-2-1-14-6-16)8-3-
    7(17)4-10(18)12(8)15-11/h
    1-6,17-18H,(H2,13,15);
    ORPCIQGKZXBLNN-UHFFFAOYSA-N    		 Nc1cc(n2ccnc2)c3cc(O)cc(O)c3n1; c1c(O)cc
    (c2c1c(cc(n2)N)n3cncc3)O; c1cn(cn1)c2cc(
    nc3c2cc(cc3O)O)N    		 2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
    11324
    96V
    CHEMBL4077529    		 6 C26 H32 N4 O2 InChI=1S/C26H32N4O2/c1-5-
    13-30-17-23(22-16-18(2)27
    -24(22)26(30)32)25(31)28(
    4)21-11-14-29(15-12-21)19
    (3)20-9-7-6-8-10-20/h5-10
    ,16-17,19,21,27H,1,11-15H
    2,2-4H3/t19-/m0/s1;
    WFCPQMAYBTUYAR-IBGZPJMESA-N    		 Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(
    CC3)C(C)c4ccccc4)CC=C; c12C(=CN(C(c1nc(c
    2)C)=O)C\C=C)C(=O)N(C)C3CCN(CC3)C(c4cccc
    c4)C; C[CH](N1CCC(CC1)N(C)C(=O)C2=CN(CC=
    C)C(=O)c3[nH]c(C)cc23)c4ccccc4; Cc1cc2c(
    [nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)[C@@
    H](C)c4ccccc4)CC=C; C[C@H](N1CCC(CC1)N(C
    )C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4c
    cccc4    		 N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide;
    6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
    11325
    96X    		 1 C15 H14 N4 O2 InChI=1S/C15H14N4O2/c1-10
    (20)17-14-7-11(8-19-6-5-1
    6-9-19)12-3-2-4-13(21)15(
    12)18-14/h2-7,9,21H,8H2,1
    H3,(H,17,18,20);
    IZQWAALUGBLUAZ-UHFFFAOYSA-N    		 CC(=O)Nc1cc(c2cccc(c2n1)O)Cn3ccnc3; c1cc
    c(c2c1c(cc(n2)NC(=O)C)Cn3cncc3)O; CC(=O)
    Nc1cc(Cn2ccnc2)c3cccc(O)c3n1    		 N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
    11326
    96Y
    CHEMBL4076913    		 1 C21 H19 F2 N7 InChI=1S/C21H19F2N7/c1-13
    -8-25-12-18(28-13)17-7-19
    -14(9-26-17)10-27-30(19)2
    0-4-2-3-16(29-20)15-11-24
    -6-5-21(15,22)23/h2-4,7-1
    0,12,15,24H,5-6,11H2,1H3/
    t15-/m1/s1;
    OIZRMKSUYVZCDN-OAHLLOKOSA-N    		 Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[C@H
    ]5CNCCC5(F)F; c2c1n(ncc1cnc2c3nc(C)cnc3)
    c5cccc(C4C(CCNC4)(F)F)n5; Cc1cncc(n1)c2c
    c3c(cn2)cnn3c4cccc(n4)[C@H]5CNCCC5(F)F;
    Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)C5CN
    CCC5(F)F; Cc1cncc(n1)c2cc3n(ncc3cn2)c4cc
    cc(n4)[CH]5CNCCC5(F)F    		 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine
    11327
    96Z    		 4 C13 H15 N O2 InChI=1S/C13H15NO2/c14-12
    (13(15)16)8-10-7-6-9-4-2-
    1-3-5-11(9)10/h2-6,12H,1,
    7-8,14H2,(H,15,16)/t12-/m
    0/s1;
    HICXVJKDDWMICV-LBPRGKRZSA-N    		 N[C@@H](CC1=C2C=CCC=CC2=CC1)C(O)=O; C1C=
    CC2=CCC(=C2C=C1)CC(C(=O)O)N; C1C=CC2=CCC
    (=C2C=C1)C[C@@H](C(=O)O)N; N[CH](CC1=C2C
    =CCC=CC2=CC1)C(O)=O    		 (2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid
    11328
    970
    CHEMBL429023
    DB11457
    ZINC000003860715    		 36 C23 H22 O6 InChI=1S/C23H22O6/c1-11(2
    )16-8-14-15(28-16)6-5-12-
    22(24)21-13-7-18(25-3)19(
    26-4)9-17(13)27-10-20(21)
    29-23(12)14/h5-7,9,16,20-
    21H,1,8,10H2,2-4H3/t16-,2
    0-,21+/m1/s1;
    JUVIOZPCNVVQFO-HBGVWJBISA-N    		 CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(
    cc5[C@@H]4C3=O)OC)OC)O1; COc1cc2OC[C@H]3
    Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C
    (C)=C; c3c4C(=O)C5c1c(cc(c(OC)c1)OC)OCC5
    Oc4c2CC(C(\C)=C)Oc2c3; CC(=C)C1Cc2c(ccc3
    c2OC4COc5cc(c(cc5C4C3=O)OC)OC)O1; COc1cc
    2OC[CH]3Oc4c5C[CH](Oc5ccc4C(=O)[CH]3c2cc
    1OC)C(C)=C    		 (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one
    11329
    971
    CHEMBL3918297    		 1 C20 H24 N8 O InChI=1S/C20H24N8O/c1-26-
    9-10-28(13-19(26)29)18-11
    -14-16(12-22-18)24-25-20(
    14)15-3-2-4-17(23-15)27-7
    -5-21-6-8-27/h2-4,11-12,2
    1H,5-10,13H2,1H3,(H,24,25
    );
    WPAGZAPRFWIYJS-UHFFFAOYSA-N    		 CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4
    )N5CCNCC5; CN1CCN(CC1=O)c2cc3c([nH]nc3c4
    cccc(n4)N5CCNCC5)cn2; C5(CN(c1ncc2c(c1)c
    (nn2)c3cccc(n3)N4CCNCC4)CCN5C)=O    		 1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one;
    Cpd1
    11330
    972
    CHEMBL62492
    DB02989
    ZINC000005882031    		 1 C18 H19 Cl N4 O2 InChI=1S/C18H19ClN4O2/c1-
    9(2)8-25-15-5-3-4-10(16(1
    5)24)18-22-13-6-11(17(20)
    21)12(19)7-14(13)23-18/h3
    -7,9,24H,8H2,1-2H3,(H3,20
    ,21)(H,22,23);
    RTSLVPMQUZXPBZ-UHFFFAOYSA-N    		 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)
    C(=[NH2+])N)Cl; [O-]c3c(OCC(C)C)cccc3c2n
    c1cc(c(Cl)cc1n2)\C(=[NH2+])N; CC(C)COc1c
    ccc(c1[O-])c2[nH]c3cc(Cl)c(cc3n2)C(N)=[N
    H2+]    		 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE;
    CRA_10972
    11331
    973
    CHEMBL197865
    DB07296
    ZINC000028565517    		 1 C21 H13 Cl O3 InChI=1S/C21H13ClO3/c22-1
    6-10-8-14(9-11-16)19-20(2
    3)18(25-21(19)24)12-15-6-
    3-5-13-4-1-2-7-17(13)15/h
    1-12,23H/b18-12-;
    PLGHLEBIWUQEPR-PDGQHHTCSA-N    		 c1ccc2c(c1)cccc2C=C3C(=C(C(=O)O3)c4ccc(c
    c4)Cl)O; c1ccc2c(c1)cccc2\C=C/3\C(=C(C(=
    O)O3)c4ccc(cc4)Cl)O; OC1=C(C(=O)OC1=Cc2c
    ccc3ccccc23)c4ccc(Cl)cc4; OC/1=C(C(=O)OC
    /1=C/c2cccc3ccccc23)c4ccc(Cl)cc4; O=C2O/
    C(C(O)=C2c1ccc(Cl)cc1)=C\c4c3ccccc3ccc4    		 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE
    11332
    974    		 1 C28 H27 F2 N6 O5 InChI=1S/C28H26F2N6O5/c1-
    35-11-9-33-25(35)16-4-2-6
    -18(12-16)40-26-21(29)23(
    36-10-3-5-17(14-36)28(38)
    39)22(30)27(34-26)41-20-1
    3-15(24(31)32)7-8-19(20)3
    7/h2,4,6-9,11-13,17,37H,3
    ,5,10,14H2,1H3,(H3,31,32)
    (H,38,39)/p+1/t17-/m1/s1;
    PSJQZXADHMZXED-QGZVFWFLSA-O    		 Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N
    )=N)c(F)c(N5CCC[C@H](C5)C(O)=O)c3F)c2; F
    c4c(c(F)c(Oc1cc(C(=[N@H])N)ccc1O)[nH+]c4
    Oc3cc(c2nccn2C)ccc3)N5CC(C(=O)O)CCC5; Cn
    1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(
    ccc4O)C(=N)N)F)N5CCCC(C5)C(=O)O)F; Cn1cc
    nc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c
    (F)c(N5CCC[CH](C5)C(O)=O)c3F)c2; Cn1ccnc
    1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O
    )C(=N)N)F)N5CCC[C@H](C5)C(=O)O)F    		 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID;
    ZK-806974
    11333
    975
    CHEMBL1950045
    DB12771
    ZINC000002379217    		 36 C8 H10 O3 InChI=1S/C8H10O3/c9-4-3-6
    -1-2-7(10)8(11)5-6/h1-2,5
    ,9-11H,3-4H2;
    JUUBCHWRXWPFFH-UHFFFAOYSA-N    		 OCCc1ccc(O)c(O)c1; c1cc(c(cc1CCO)O)O 4-(2-hydroxyethyl)benzene-1,2-diol
    11334
    976
    CHEMBL1230654
    ZINC000058638718    		 1 C21 H20 Cl N O2 InChI=1S/C21H20ClNO2/c1-3
    -7-16(21(24)25)19-13(2)23
    -18-11-10-15(22)12-17(18)
    20(19)14-8-5-4-6-9-14/h4-
    6,8-12,16H,3,7H2,1-2H3,(H
    ,24,25)/t16-/m0/s1;
    XRPUJSGGRFQZPJ-INIZCTEOSA-N    		 CCC[C@@H](c1c(nc2ccc(cc2c1c3ccccc3)Cl)C)
    C(=O)O; CCCC(c1c(nc2ccc(cc2c1c3ccccc3)Cl
    )C)C(=O)O; CCC[CH](C(O)=O)c1c(C)nc2ccc(C
    l)cc2c1c3ccccc3; CCC[C@H](C(O)=O)c1c(C)n
    c2ccc(Cl)cc2c1c3ccccc3    		 (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
    11335
    977
    CHEMBL37387
    DB04168
    ZINC000016051409    		 1 C10 H8 Br N3 O InChI=1S/C10H8BrN3O/c11-7
    -8(6-4-2-1-3-5-6)13-10(12
    )14-9(7)15/h1-5H,(H3,12,1
    3,14,15);
    CIUUIPMOFZIWIZ-UHFFFAOYSA-N    		 Nc1nc(O)c(Br)c(n1)c2ccccc2; c1ccc(cc1)c2
    c(c(nc(n2)N)O)Br; Brc2c(O)nc(nc2c1ccccc1
    )N    		 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL
    11336
    978
    ZINC000000722517    		 3 C19 H15 N3 O5 InChI=1S/C19H15N3O5/c1-12
    -3-2-4-13(11-12)18(23)20-
    14-5-7-15(8-6-14)21-19(24
    )16-9-10-17(27-16)22(25)2
    6/h2-11H,1H3,(H,20,23)(H,
    21,24);
    OXXRGXDESPEXMI-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N
    ](=O)=O)cc2; Cc1cccc(c1)C(=O)Nc2ccc(cc2)
    NC(=O)c3ccc(o3)N(=O)=O    		 ~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide
    11337
    979
    CHEMBL247272
    DB07297
    ZINC000023359501    		 1 C24 H25 N5 O InChI=1S/C24H25N5O/c1-3-7
    -18(8-4-1)20-21-23(26-13-
    16-29-14-11-25-12-15-29)2
    7-17-28-24(21)30-22(20)19
    -9-5-2-6-10-19/h1-10,17,2
    5H,11-16H2,(H,26,27,28);
    PTILEOLOGGMFCS-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CC
    NCC5; n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4
    )NCCN5CCNCC5; C1CN(CCN1)CCNc2ncnc3oc(c4c
    cccc4)c(c5ccccc5)c23    		 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE;
    FURANOPYRIDIMIDINE 1
    11338
    97A
    CHEMBL4088914    		 1 C14 H13 F3 N2 O2 InChI=1S/C14H13F3N2O2/c1-
    2-11-12(20)6-13(21)19(11)
    9-4-3-8(7-18)10(5-9)14(15
    ,16)17/h3-5,11-12,20H,2,6
    H2,1H3/t11-,12-/m0/s1;
    LJQBTMVNFWIQQC-RYUDHWBXSA-N    		 C1(CC(N(C1CC)c2ccc(C#N)c(C(F)(F)F)c2)=O)
    O; CC[C@H]1[C@@H](O)CC(=O)N1c2ccc(C#N)c(
    c2)C(F)(F)F; CC[C@H]1[C@H](CC(=O)N1c2ccc
    (c(c2)C(F)(F)F)C#N)O; CCC1C(CC(=O)N1c2cc
    c(c(c2)C(F)(F)F)C#N)O; CC[CH]1[CH](O)CC(
    =O)N1c2ccc(C#N)c(c2)C(F)(F)F    		 4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
    11339
    97B
    ZINC000039280063    		 3 C30 H25 Cl F2 N6 O InChI=1S/C30H25ClF2N6O/c1
    -38-11-13-39(14-12-38)29(
    40)18-5-8-21(9-6-18)36-30
    -35-17-19-16-34-28(26-24(
    32)3-2-4-25(26)33)23-15-2
    0(31)7-10-22(23)27(19)37-
    30/h2-10,15,17H,11-14,16H
    2,1H3,(H,35,36,37);
    SEYRFEUDBMZPCH-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2ccc(cc2)Nc3ncc4c(n3)-c
    5ccc(cc5C(=NC4)c6c(cccc6F)F)Cl; CN1CCN(C
    C1)C(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5c4
    n3)c6c(F)cccc6F)cc2; O=C(N1CCN(C)CC1)c6c
    cc(Nc4nc3c2ccc(Cl)cc2C(=NCc3cn4)c5c(F)cc
    cc5F)cc6    		 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine
    11340
    97C    		 0 C13 H26 O4 InChI=1S/C13H26O4/c1-3-5-
    8-13(15)17-11-10-16-9-6-7
    -12(14)4-2/h12,14H,3-11H2
    ,1-2H3/t12-/m1/s1;
    YLPZLGOYSCHQFQ-GFCCVEGCSA-N    		 CCCCC(=O)OCCOCCC[C@@H](CC)O; CCCCC(=O)OC
    COCCC[C@H](O)CC; O=C(OCCOCCCC(O)CC)CCCC;
    CCCCC(=O)OCCOCCCC(CC)O; CCCCC(=O)OCCOCC
    C[CH](O)CC    		 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate
    11341
    97E
    CHEMBL4064869    		 1 C26 H15 Cl N8 O InChI=1S/C26H15ClN8O/c27-
    19-3-1-2-4-22(19)35-24(32
    -33-25(35)20-11-12-29-15-
    30-20)17-6-8-18(9-7-17)34
    -23-10-5-16(14-28)13-21(2
    3)31-26(34)36/h1-13,15H,(
    H,31,36);
    GQOVEMXVWLBEGU-UHFFFAOYSA-N    		 c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5
    c6ccc(cc6NC5=O)C#N)Cl; Clc1ccccc1n2c(nnc
    2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C
    #N    		 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile
    11342
    97F    		 1 C21 H20 N6 O2 InChI=1S/C21H20N6O2/c1-13
    (20(22)28)23-18-12-17(26-
    27-14(2)24-25-21(18)27)16
    -10-6-7-11-19(16)29-15-8-
    4-3-5-9-15/h3-13,23H,1-2H
    3,(H2,22,28)/t13-/m1/s1;
    KJEVFPWGGUKRKQ-CYBMUJFWSA-N    		 C[C@@H](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4cc
    ccc4)C(N)=O; Cc1nnc2n1nc(cc2NC(C)C(=O)N)
    c3ccccc3Oc4ccccc4; Cc1nnc2n1nc(cc2N[C@H]
    (C)C(=O)N)c3ccccc3Oc4ccccc4; C[CH](Nc1cc
    (nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O    		 (2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide
    11343
    97H    		 2 C14 H11 N3 O InChI=1S/C14H11N3O/c15-10
    -5-3-4-9(8-10)13-16-12-7-
    2-1-6-11(12)14(18)17-13/h
    1-8H,15H2,(H,16,17,18);
    XFJCGKHZUPJWNT-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)c3cccc(c3)N; Nc1c
    ccc(c1)C2=Nc3ccccc3C(=O)N2    		 2-(3-aminophenyl)-3~{H}-quinazolin-4-one
    11344
    97I
    CHEMBL3634637
    ZINC000085531672    		 1 C30 H52 O4 InChI=1S/C30H52O4/c1-18(2
    )10-9-13-30(8,34)19-11-15
    -28(6)24(19)20(31)16-22-2
    7(5)14-12-23(33)26(3,4)25
    (27)21(32)17-29(22,28)7/h
    10,19-25,31-34H,9,11-17H2
    ,1-8H3/t19-,20+,21-,22+,2
    3-,24-,25-,27+,28+,29+,30
    +/m0/s1;
    SHCBCKBYTHZQGZ-DLHMIPLTSA-N    		 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC
    (C4(C)C)O)C)O)C)O)C)O)C; CC(C)=CCC[C@@](
    C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@
    @H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@
    @H](O)C[C@@]23C; CC(=CCC[C@](C)([C@H]1CC
    [C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H
    ]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)
    O)C)O)C; CC(C)=CCC[C](C)(O)[CH]1CC[C]2(C
    )[CH]1[CH](O)C[CH]3[C]4(C)CC[CH](O)C(C)(
    C)[CH]4[CH](O)C[C]23C    		 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
    11345
    97K    		 2 C15 H10 N4 O InChI=1S/C15H10N4O/c20-15
    -11-3-1-2-4-13(11)17-14(1
    8-15)9-5-6-12-10(7-9)8-16
    -19-12/h1-8H,(H,16,19)(H,
    17,18,20);
    VEKANGQPHIRFNR-UHFFFAOYSA-N    		 O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3; c1c
    cc2c(c1)C(=O)NC(=N2)c3ccc4c(c3)c[nH]n4    		 2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one
    11346
    97L
    CHEMBL5090360    		 1 C22 H16 N6 O S InChI=1S/C22H16N6OS/c1-28
    -20(21-16(9-23)13-4-2-3-5
    -19(13)30-21)17(11-25-28)
    12-6-7-14-15(8-12)18(10-2
    4)26-27-22(14)29/h2-8,11H
    ,10,24H2,1H3,(H,27,29);
    RDTXSYQRBOBLFV-UHFFFAOYSA-N    		 Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4sc5cc
    ccc5c4C#N; Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3
    =O)CN)c4c(c5ccccc5s4)C#N; O=C1NN=C(CN)c2
    cc(ccc12)c1cnn(C)c1c1sc2ccccc2c1C#N    		 (2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile
    11347
    97M
    ZINC000032840895    		 4 C19 H36 O4 InChI=1S/C19H36O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-17-18(21)16
    -20/h7-8,18,20-21H,2-6,9-
    17H2,1H3/b8-7-/t18-/m1/s1;
    KVYUBFKSKZWZSV-JTHGQSKGSA-N    		 CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)CO; CCC
    CCC[C@H]=[C@H]CCCCCCCC(=O)OCC(CO)O; CCCC
    CCC=CCCCCCCCC(=O)OCC(CO)O; CCCCCCC=CCCCC
    CCCC(=O)OC[CH](O)CO; CCCCCC/C=C\CCCCCCCC
    (=O)OC[C@@H](CO)O    		 (2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
    11348
    97N
    ZINC000032840893    		 9 C19 H36 O4 InChI=1S/C19H36O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-17-18(21)16
    -20/h7-8,18,20-21H,2-6,9-
    17H2,1H3/b8-7-/t18-/m0/s1;
    KVYUBFKSKZWZSV-ZEVQVBBLSA-N    		 CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO; CC
    CCCCC=CCCCCCCCC(=O)OCC(CO)O; CCCCCC/C=C\
    CCCCCCCC(=O)OC[C@H](CO)O; CCCCCCC=CCCCCC
    CCC(=O)OC[CH](O)CO; CCCCCC\C=C/CCCCCCCC(
    =O)OCC(O)CO    		 (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
    11349
    97O
    CHEMBL4438836    		 1 C21 H22 N2 O4 InChI=1S/C21H22N2O4/c1-24
    -13-7-5-12(6-8-13)19-18-1
    5-11-17(25-2)21(27-4)20(2
    6-3)14(15)9-10-16(18)22-2
    3-19/h5-8,11H,9-10H2,1-4H
    3,(H,22,23);
    LOJZGYGSTOWCFA-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c-3c(n[nH]2)CCc4c3cc(c(c4O
    C)OC)OC; COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c
    (OC)c(OC)cc4c23    		 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole
    11350
    97Q
    CHEMBL1312885
    ZINC000008830538    		 1 C11 H5 F6 N O InChI=1S/C11H5F6NO/c12-10
    (13,14)6-3-1-2-5-7(19)4-8
    (11(15,16)17)18-9(5)6/h1-
    4H,(H,18,19);
    JIWHKBAFGFPZKM-UHFFFAOYSA-N    		 c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)O; O
    c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F    		 2,8-bis(trifluoromethyl)quinolin-4-ol
    11351
    97S
    CHEMBL5198634    		 1 C19 H18 Cl N5 O InChI=1S/C19H18ClN5O/c1-4
    -22-17-11(2)19(26)25(3)16
    -6-5-12(9-13(16)17)24-15-
    7-8-23-18(20)14(15)10-21/
    h5-9,22H,4H2,1-3H3,(H,23,
    24);
    AAVLXLCJTOLPIR-UHFFFAOYSA-N    		 CCNC1=C(C)C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#
    N)cc12; CCNC1=C(C(=O)N(c2c1cc(cc2)Nc3ccn
    c(c3C#N)Cl)C)C    		 2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
    11352
    97T
    CHEMBL2148101
    ZINC000100011276    		 2 C9 H7 N O2 InChI=1S/C9H7NO2/c11-8-4-
    2-1-3-7(8)9-5-6-10-12-9/h
    1-6,11H;
    DBDXTIAEVFSDNN-UHFFFAOYSA-N    		 Oc1ccccc1c2oncc2; c1ccc(c(c1)c2ccno2)O 2-(1,2-oxazol-5-yl)phenol
    11353
    97U
    CHEMBL589366
    ZINC000003861782    		 16 C20 H18 Cl N O6 InChI=1S/C20H18ClNO6/c1-1
    0-7-12-14(21)9-13(17(23)1
    6(12)20(27)28-10)18(24)22
    -15(19(25)26)8-11-5-3-2-4
    -6-11/h2-6,9-10,15,23H,7-
    8H2,1H3,(H,22,24)(H,25,26
    )/t10-,15+/m1/s1;
    RWQKHEORZBHNRI-BMIGLBTASA-N    		 CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3cccc
    c3)C(=O)O)Cl; C[C@@H]1Cc2c(Cl)cc(c(O)c2C
    (=O)O1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O; C[
    CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](
    Cc3ccccc3)C(O)=O; C[C@@H]1Cc2c(cc(c(c2C(
    =O)O1)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cl    		 (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
    11354
    97V
    CHEMBL4758265    		 6 C29 H31 N7 O4 S InChI=1S/C29H31N7O4S/c1-4
    1(39,40)26-9-5-8-24(18-26
    )30-29(38)36(25-16-14-22(
    15-17-25)21-6-3-2-4-7-21)
    19-20-10-12-23(13-11-20)2
    7(37)31-28-32-34-35-33-28
    /h5,8-18,21H,2-4,6-7,19H2
    ,1H3,(H,30,38)(H2,31,32,3
    3,34,35,37);
    PPTKULJUDJWTSA-UHFFFAOYSA-N    		 CS(=O)(=O)c1cccc(c1)NC(=O)N(Cc2ccc(cc2)C
    (=O)Nc3[nH]nnn3)c4ccc(cc4)C5CCCCC5; CS(c
    1cccc(c1)NC(=O)N(Cc2ccc(cc2)C(=O)Nc3nnnn
    3)c4ccc(cc4)C5CCCCC5)(=O)=O; C[S](=O)(=O
    )c1cccc(NC(=O)N(Cc2ccc(cc2)C(=O)Nc3[nH]n
    nn3)c4ccc(cc4)C5CCCCC5)c1    		 4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-N-(1H-tetrazol-5-yl)benzamide
    11355
    97W
    CHEMBL1335144
    ZINC000008577701    		 1 C10 H6 F3 N O InChI=1S/C10H6F3NO/c11-10
    (12,13)6-1-2-7-8(5-6)14-4
    -3-9(7)15/h1-5H,(H,14,15);
    OWPLFJSQLPTCHS-UHFFFAOYSA-N    		 c1cc2c(ccnc2cc1C(F)(F)F)O; Oc1ccnc2cc(cc
    c12)C(F)(F)F    		 7-(trifluoromethyl)quinolin-4-ol
    11356
    97X
    CHEMBL5094637    		 1 C24 H18 N6 O InChI=1S/C24H18N6O/c1-30-
    23(17-8-6-14-4-2-3-5-16(1
    4)20(17)11-25)21(13-27-30
    )15-7-9-18-19(10-15)22(12
    -26)28-29-24(18)31/h2-10,
    13H,12,26H2,1H3,(H,29,31);
    KRKVZAJFLCDWPU-UHFFFAOYSA-N    		 N#Cc1c2ccccc2ccc1c1n(C)ncc1c1ccc2C(=O)NN
    =C(CN)c2c1; Cn1c(c(cn1)c2ccc3c(c2)C(=NNC
    3=O)CN)c4ccc5ccccc5c4C#N; Cn1ncc(c2ccc3C
    (=O)NN=C(CN)c3c2)c1c4ccc5ccccc5c4C#N    		 (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile
    11357
    97Y
    CHEMBL3648185
    ZINC000096170591    		 9 C26 H28 F3 N5 O3 InChI=1S/C26H28F3N5O3/c1-
    25(2)11-18(12-25)23(16-3-
    5-17(6-4-16)24(37)30-10-9
    -22(35)36)33-19-7-8-21(31
    -13-19)34-14-20(32-15-34)
    26(27,28)29/h3-8,13-15,18
    ,23,33H,9-12H2,1-2H3,(H,3
    0,37)(H,35,36)/t23-/m0/s1;
    MYZIDYJMNWEJMC-QHCPKHFHSA-N    		 CC1(C)CC(C1)[CH](Nc2ccc(nc2)n3cnc(c3)C(F
    )(F)F)c4ccc(cc4)C(=O)NCCC(O)=O; CC1(C)CC
    (C1)[C@@H](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)
    c4ccc(cc4)C(=O)NCCC(O)=O; CC1(CC(C1)C(c2
    ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(n
    c4)C(F)(F)F)C; CC1(CC(C1)[C@H](c2ccc(cc2
    )C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)
    (F)F)C; C(Nc1cnc(cc1)n2cc(C(F)(F)F)nc2)(
    C3CC(C)(C)C3)c4ccc(cc4)C(=O)NCCC(O)=O    		 N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine
    11358
    97Z    		 2 C18 H17 N3 O2 InChI=1S/C18H17N3O2/c22-1
    8-15-3-1-2-4-16(15)19-17(
    20-18)13-5-7-14(8-6-13)21
    -9-11-23-12-10-21/h1-8H,9
    -12H2,(H,19,20,22);
    PMAAMDFJMLGNBG-UHFFFAOYSA-N    		 O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4; c
    1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOCC4    		 2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one
    11359
    98    		 0 C10 H12 N2 O InChI=1S/C10H12N2O/c1-7-6
    -10(13)12-9-5-3-2-4-8(9)1
    1-7/h2-5,7,11H,6H2,1H3,(H
    ,12,13)/t7-/m1/s1;
    BBPWQLMHOSRDMA-SSDOTTSWSA-N    		 CC1CC(=O)Nc2ccccc2N1; CC1Nc2c(NC(C1)=O)c
    ccc2; C[CH]1CC(=O)Nc2ccccc2N1; C[C@@H]1C
    C(=O)Nc2ccccc2N1    		 (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
    11360
    980
    CHEMBL1922094
    DB12180
    ZINC000059224388    		 1 C23 H30 N8 O3 S InChI=1S/C23H30N8O3S/c1-1
    4-17(13-29-3-5-31(6-4-29)
    22(33)15(2)32)35-19-18(14
    )27-20(16-11-25-23(24)26-
    12-16)28-21(19)30-7-9-34-
    10-8-30/h11-12,15,32H,3-1
    0,13H2,1-2H3,(H2,24,25,26
    )/t15-/m0/s1;
    YOVVNQKCSKSHKT-HNNXBMFYSA-N    		 Cc1c(sc2c1nc(nc2N3CCOCC3)c4cnc(nc4)N)CN5
    CCN(CC5)C(=O)C(C)O; C[C@H](O)C(=O)N1CCN(
    CC1)Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOC
    C5; C[CH](O)C(=O)N1CCN(CC1)Cc2sc3c(nc(nc
    3c2C)c4cnc(N)nc4)N5CCOCC5; O=C(N1CCN(CC1
    )Cc3sc2c(nc(nc2c3C)c4cnc(nc4)N)N5CCOCC5)
    C(O)C; Cc1c(sc2c1nc(nc2N3CCOCC3)c4cnc(nc
    4)N)CN5CCN(CC5)C(=O)[C@H](C)O    		 (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one
    11361
    981
    CHEMBL3609326
    ZINC000095930185    		 1 C25 H23 Cl2 F N6 O InChI=1S/C25H23Cl2FN6O/c1
    -2-34-23-15(11-19(24(34)3
    5)18-5-3-16(26)12-20(18)2
    7)14-30-25(32-23)31-17-4-
    6-22(21(28)13-17)33-9-7-2
    9-8-10-33/h3-6,11-14,29H,
    2,7-10H2,1H3,(H,30,31,32);
    DHKFOIHIUYFSOF-UHFFFAOYSA-N    		 CCN1C(=O)C(=Cc2cnc(Nc3ccc(N4CCNCC4)c(F)c
    3)nc12)c5ccc(Cl)cc5Cl; CCN1c2c(cnc(n2)Nc
    3ccc(c(c3)F)N4CCNCC4)C=C(C1=O)c5ccc(cc5C
    l)Cl; c1(ccc(c(c1)Cl)C=2C(=O)N(c3c(C=2)c
    nc(n3)Nc5cc(F)c(N4CCNCC4)cc5)CC)Cl    		 6-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
    11362
    982
    DB07298
    ZINC000014954936    		 1 C10 H7 N O5 S InChI=1S/C10H7NO5S/c12-6(
    13)4-16-7-5-2-1-3-11-9(5)
    17-8(7)10(14)15/h1-3H,4H2
    ,(H,12,13)(H,14,15);
    JGZSWLHKOMFYHS-UHFFFAOYSA-N    		 OC(=O)COc1c(sc2ncccc12)C(O)=O; c1cc2c(c(
    sc2nc1)C(=O)O)OCC(=O)O; O=C(O)COc1c2cccn
    c2sc1C(=O)O    		 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID
    11363
    983
    ZINC000058626781    		 3 C31 H40 N3 O8 P S InChI=1S/C31H40N3O8PS/c1-
    22(2)29(43(38,39)20-28(30
    (35)36)26-15-9-14-25(16-2
    6)18-32)34-44(40,41)21-27
    (17-23-10-5-3-6-11-23)33-
    31(37)42-19-24-12-7-4-8-1
    3-24/h3-16,22,27-29,34H,1
    7-21,32H2,1-2H3,(H,33,37)
    (H,35,36)(H,38,39)/t27-,2
    8-,29+/m0/s1;
    FGYZBAFIDVPVGG-YTCPBCGMSA-N    		 CC(C)[C@H](N[S](=O)(=O)C[C@H](Cc1ccccc1)
    NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)
    =O)c3cccc(CN)c3; O=C(O)C(c1cccc(c1)CN)CP
    (=O)(O)C(NS(=O)(=O)CC(NC(=O)OCc2ccccc2)C
    c3ccccc3)C(C)C; CC(C)[C@H](NS(=O)(=O)C[C
    @H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](=O)
    (C[C@@H](c3cccc(c3)CN)C(=O)O)O; CC(C)C(N
    S(=O)(=O)CC(Cc1ccccc1)NC(=O)OCc2ccccc2)P
    (=O)(CC(c3cccc(c3)CN)C(=O)O)O; CC(C)[CH]
    (N[S](=O)(=O)C[CH](Cc1ccccc1)NC(=O)OCc2c
    cccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c
    3    		 (5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10-HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIAZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE
    11364
    984
    CHEMBL252967
    DB03084
    ZINC000012153007    		 1 C25 H30 Cl2 N6 InChI=1S/C25H30Cl2N6/c1-3
    -12-33-23(21-8-11-28-25(3
    0-21)29-18-5-6-18)22(17-4
    -7-19(26)20(27)15-17)31-2
    4(33)16-9-13-32(2)14-10-1
    6/h4,7-8,11,15-16,18H,3,5
    -6,9-10,12-14H2,1-2H3,(H,
    28,29,30);
    XCTKFTOEAKJMII-UHFFFAOYSA-N    		 CCCn1c(c(nc1C2CCN(CC2)C)c3ccc(c(c3)Cl)Cl
    )c4ccnc(n4)NC5CC5; Clc1ccc(cc1Cl)c4nc(n(
    c4c2nc(ncc2)NC3CC3)CCC)C5CCN(C)CC5; CCCn
    1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n
    3)C5CCN(C)CC5    		 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PIPERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE
    11365
    985
    CHEMBL493937    		 2 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-22
    -8-3-9-23(11-10-22)18-14-
    20-13-17(21-18)16-5-2-4-1
    5(12-16)6-7-19(24)25/h2,4
    -7,12-14H,3,8-11H2,1H3,(H
    ,24,25)/b7-6+;
    DTBFDAJNODVUMF-VOTSOKGWSA-N    		 CN1CCCN(CC1)c2cncc(n2)c3cccc(\C=C\C(O)=O
    )c3; CN1CCCN(CC1)c2cncc(n2)c3cccc(C=CC(O
    )=O)c3; CN1CCCN(CC1)c2cncc(n2)c3cccc(c3)
    C=CC(=O)O; C[N@]1CCCN(CC1)c2cncc(n2)c3cc
    cc(c3)\C=C\C(=O)O; O=C(O)\C=C\c1cccc(c1)
    c3nc(N2CCCN(C)CC2)cnc3    		 (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
    11366
    986
    CHEMBL3814920
    ZINC000000152521    		 4 C10 H12 N2 O InChI=1S/C10H12N2O/c1-7-6
    -10(13)12-9-5-3-2-4-8(9)1
    1-7/h2-5,7,11H,6H2,1H3,(H
    ,12,13)/t7-/m1/s1;
    BBPWQLMHOSRDMA-SSDOTTSWSA-N    		 CC1CC(=O)Nc2ccccc2N1; CC1Nc2c(NC(C1)=O)c
    ccc2; C[CH]1CC(=O)Nc2ccccc2N1; C[C@@H]1C
    C(=O)Nc2ccccc2N1    		 (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
    11367
    987
    ZINC000038454438    		 1 C22 H27 Cl N4 O4 S InChI=1S/C22H27ClN4O4S/c1
    -14(21(28)26-9-2-3-18(24)
    13-26)27-10-8-20(22(27)29
    )25-32(30,31)19-7-5-15-11
    -17(23)6-4-16(15)12-19/h4
    -7,11-12,14,18,20,25H,2-3
    ,8-10,13,24H2,1H3/t14-,18
    -,20-/m0/s1;
    SWAVCKCAPZVXAE-DCPHZVHLSA-N    		 C[C@@H](C(=O)N1CCC[C@@H](C1)N)N2CC[C@@H]
    (C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl; C[CH
    ](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c
    2)C1=O)C(=O)N4CCC[CH](N)C4; C[C@H](N1CC[
    C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
    )C(=O)N4CCC[C@H](N)C4; CC(C(=O)N1CCCC(C1
    )N)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)
    Cl; Clc2ccc1cc(ccc1c2)S(=O)(=O)NC4C(=O)N
    (C(C(=O)N3CCCC(N)C3)C)CC4    		 N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamid e;
    GTC000422
    11368
    988
    CHEMBL127944
    ZINC000000006165    		 6 C21 H15 N3 O2 InChI=1S/C21H15N3O2/c25-2
    4(26)19-5-1-3-17(14-19)20
    -13-16(11-15-6-9-22-10-7-
    15)12-18-4-2-8-23-21(18)2
    0/h1-10,12-14H,11H2;
    XRSKAWJXBDACRF-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)c2cc(Cc3ccncc3)cc4
    cccnc24; c1cc(cc(c1)[N+](=O)[O-])c2cc(cc
    3c2nccc3)Cc4ccncc4; [O-][N+](=O)c1cccc(c
    1)c3cc(cc2cccnc23)Cc4ccncc4    		 8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline
    11369
    989
    CHEMBL1230658
    DB01820
    ZINC000014880083    		 1 C29 H31 N3 O7 InChI=1S/C29H31N3O7/c1-3-
    4-9-16-30-26(34)23(31-18(
    2)33)17-19-14-15-25(21-11
    -6-5-10-20(19)21)32(27(35
    )29(38)39)24-13-8-7-12-22
    (24)28(36)37/h5-8,10-15,2
    3H,3-4,9,16-17H2,1-2H3,(H
    ,30,34)(H,31,33)(H,36,37)
    (H,38,39)/t23-/m0/s1;
    UESXELNYBIOROE-QHCPKHFHSA-N    		 CCCCCNC(=O)C(Cc1ccc(c2c1cccc2)N(c3ccccc3
    C(=O)O)C(=O)C(=O)O)NC(=O)C; CCCCCNC(=O)[
    CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)
    c3ccccc13)NC(C)=O; CCCCCNC(=O)[C@H](Cc1c
    cc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc1
    3)NC(C)=O; CCCCCNC(=O)[C@H](Cc1ccc(c2c1c
    ccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)
    C; O=C(N(c2c1ccccc1c(cc2)CC(C(=O)NCCCCC)
    NC(=O)C)c3ccccc3C(=O)O)C(=O)O    		 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID;
    COMPOUND 12;
    N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE
    11370
    98A    		 2 C18 H19 N9 InChI=1S/C18H19N9/c1-24-1
    1-15(10-22-24)14-9-16-17(
    21-13-23-27(16)12-14)25-5
    -7-26(8-6-25)18-19-3-2-4-
    20-18/h2-4,9-13H,5-8H2,1H
    3;
    HKKJTAWWASVXFI-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3c(ncnn3c2)N4CCN(CC4)c5ncc
    cn5; Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc
    cn5)c3c2    		 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine
    11371
    98B
    CHEMBL282700
    ZINC000006030374    		 3 C8 H11 N InChI=1S/C8H11N/c1-7(9)8-
    5-3-2-4-6-8/h2-7H,9H2,1H3
    /t7-/m0/s1;
    RQEUFEKYXDPUSK-ZETCQYMHSA-N    		 C[CH](N)c1ccccc1; C[C@@H](c1ccccc1)N; NC
    (C)c1ccccc1; CC(c1ccccc1)N; C[C@H](N)c1c
    cccc1    		 (1S)-1-phenylethanamine
    11372
    98C    		 2 C18 H22 N2 O3 InChI=1S/C18H22N2O3/c1-22
    -16-7-3-14(4-8-16)11-19-1
    3-18(21)20-12-15-5-9-17(2
    3-2)10-6-15/h3-10,19H,11-
    13H2,1-2H3,(H,20,21);
    RXVZBFSJKBZCTM-UHFFFAOYSA-N    		 COc1ccc(cc1)CNCC(=O)NCc2ccc(cc2)OC; COc1
    ccc(CNCC(=O)NCc2ccc(OC)cc2)cc1    		 N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide
    11373
    98D    		 1 C26 H30 N8 O2 InChI=1S/C26H30N8O2/c1-4-
    12-33-25(36)21-17-27-26(3
    0-24(21)34(33)23-7-5-6-22
    (29-23)18(2)35)28-19-8-10
    -20(11-9-19)32-15-13-31(3
    )14-16-32/h4-11,17-18,35H
    ,1,12-16H2,2-3H3,(H,27,28
    ,30)/t18-/m0/s1;
    FMCQFFXZPOWFBR-SFHVURJKSA-N    		 C[C@@H](c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc
    4)N5CCN(CC5)C)C(=O)N2CC=C)O; C[CH](O)c1c
    ccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5
    CCN(C)CC5)nc23; CC(c1cccc(n1)N2c3c(cnc(n
    3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O;
    C[C@H](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(N
    c4ccc(cc4)N5CCN(C)CC5)nc23; n3cc2c(N(c1n
    c(C(O)C)ccc1)N(C2=O)C\C=C)nc3Nc5ccc(N4CC
    N(C)CC4)cc5    		 1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
    11374
    98E
    CHEMBL5205088    		 1 C25 H32 Cl N5 O2 InChI=1S/C25H32ClN5O2/c1-
    16-14-30(8-9-31(16)25(33)
    19-6-4-5-7-19)15-20-10-22
    (26)11-23(17(20)2)29-24(3
    2)21-12-27-18(3)28-13-21/
    h10-13,16,19H,4-9,14-15H2
    ,1-3H3,(H,29,32)/t16-/m0/
    s1;
    HAXBJJXPLDXDIL-INIZCTEOSA-N    		 C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(N
    C(=O)c4cnc(C)nc4)c3C; Cc1c(cc(cc1NC(=O)c
    2cnc(nc2)C)Cl)CN3CCN(C(C3)C)C(=O)C4CCCC4
    ; C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(
    NC(=O)c4cnc(C)nc4)c3C; Cc1c(cc(cc1NC(=O)
    c2cnc(nc2)C)Cl)CN3CCN([C@H](C3)C)C(=O)C4
    CCCC4    		 (S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine-5-carboxamide
    11375
    98F    		 1 C21 H22 F2 N10 O9 P2 InChI=1S/C21H22F2N10O9P2/
    c22-10-14-8(39-20(10)32-6
    -30-12-16(24)26-4-28-18(1
    2)32)1-2-43(34,35)41-15-9
    (3-38-44(36,37)42-14)40-2
    1(11(15)23)33-7-31-13-17(
    25)27-5-29-19(13)33/h1-2,
    4-11,14-15,20-21H,3H2,(H,
    34,35)(H,36,37)(H2,24,26,
    28)(H2,25,27,29)/b2-1+/t8
    -,9-,10-,11-,14-,15-,20-,
    21-/m1/s1;
    ZKWIHCLAWIBCNH-FAOXOZTKSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O
    [CH]5[CH](F)[CH](O[CH]5C=C[P](O)(=O)O[CH
    ]4[CH]3F)n6cnc7c(N)ncnc67; Nc1ncnc2n(cnc
    12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@
    @H](F)[C@@H](O[C@@H]5/C=C/[P](O)(=O)O[C@
    H]4[C@H]3F)n6cnc7c(N)ncnc67; c1nc(c2c(n1
    )n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C=CP(=O)(
    O4)O)OC(C5F)n6cnc7c6ncnc7N)O)F)N; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)
    COP(=O)(O[C@@H]5[C@@H](/C=C/P(=O)(O4)O)O
    [C@H]([C@@H]5F)n6cnc7c6ncnc7N)O)F)N    		 9-[(1R,6R,8R,13E,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadec-13-en-8-yl]purin-6-amine
    11376
    98G    		 1 C26 H30 N8 O2 InChI=1S/C26H30N8O2/c1-4-
    12-33-25(36)21-17-27-26(3
    0-24(21)34(33)23-7-5-6-22
    (29-23)18(2)35)28-19-8-10
    -20(11-9-19)32-15-13-31(3
    )14-16-32/h4-11,17-18,35H
    ,1,12-16H2,2-3H3,(H,27,28
    ,30)/t18-/m1/s1;
    FMCQFFXZPOWFBR-GOSISDBHSA-N    		 C[C@@H](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(
    Nc4ccc(cc4)N5CCN(C)CC5)nc23; C[C@H](c1cc
    cc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)
    C)C(=O)N2CC=C)O; C[CH](O)c1cccc(n1)N2N(C
    C=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc
    23; n3cc2c(N(c1nc(C(C)O)ccc1)N(C2=O)C\C=
    C)nc3Nc5ccc(N4CCN(C)CC4)cc5; CC(c1cccc(n
    1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(
    =O)N2CC=C)O    		 1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
    11377
    98H
    CHEMBL457601    		 4 C30 H46 O3 InChI=1S/C30H46O3/c1-19(1
    8-31)9-8-10-20(2)21-11-16
    -30(7)26-22(12-15-29(21,3
    0)6)28(5)14-13-25(33)27(3
    ,4)24(28)17-23(26)32/h9,2
    0-21,24,31H,8,10-18H2,1-7
    H3/b19-9+/t20-,21-,24+,28
    -,29-,30+/m1/s1;
    SDAWCNCFVWQZDP-GOUGDUPLSA-N    		 C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@
    ]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(
    C)C)C)C)C; C[CH](CCC=C(C)CO)[CH]1CC[C]2(
    C)C3=C(CC[C]12C)[C]4(C)CCC(=O)C(C)(C)[CH
    ]4CC3=O; CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2
    C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C; C[C@H](C
    C\C=C(C)\CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]
    12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O    		 (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione
    11378
    98I    		 8 C49 H59 N7 O7 S InChI=1S/C49H59N7O7S/c1-3
    2(2)39-7-4-5-8-40(39)43-9
    -6-22-55(43)36-28-49(29-3
    6)19-23-54(24-20-49)35-10
    -12-41(45(26-35)63-37-25-
    34-16-21-50-46(34)52-31-3
    7)47(57)53-64(61,62)38-11
    -13-42(44(27-38)56(59)60)
    51-30-33-14-17-48(3,58)18
    -15-33/h4-5,7-8,10-13,16,
    21,25-27,31-33,36,43,51,5
    8H,6,9,14-15,17-20,22-24,
    28-30H2,1-3H3,(H,50,52)(H
    ,53,57)/t33-,43-,48-/m0/s
    1;
    ZQTKOYMWCCSKON-XKXNWSITSA-N    		 CC(C)c1ccccc1[CH]2CCCN2C3CC4(CCN(CC4)c5c
    cc(C(=O)N[S](=O)(=O)c6ccc(NC[CH]7CC[C](C
    )(O)CC7)c(c6)[N](=O)=O)c(Oc8cnc9[nH]ccc9
    c8)c5)C3; CC(C)c1ccccc1[C@@H]2CCCN2C3CC4
    (C3)CCN(CC4)c5ccc(c(c5)Oc6cc7cc[nH]c7nc6
    )C(=O)NS(=O)(=O)c8ccc(c(c8)N(=O)=O)NCC9C
    CC(CC9)(C)O; CC(C)c1ccccc1[C@@H]2CCCN2C3
    CC4(CCN(CC4)c5ccc(C(=O)N[S](=O)(=O)c6ccc
    (NC[C@@H]7CC[C@@](C)(O)CC7)c(c6)[N](=O)=
    O)c(Oc8cnc9[nH]ccc9c8)c5)C3; CC(C)c1cccc
    c1C2CCCN2C3CC4(C3)CCN(CC4)c5ccc(c(c5)Oc6
    cc7cc[nH]c7nc6)C(=O)NS(=O)(=O)c8ccc(c(c8
    )N(=O)=O)NCC9CCC(CC9)(C)O    		 ~{N}-[4-[(4-methyl-4-oxidanyl-cyclohexyl)methylamino]-3-nitro-phenyl]sulfonyl-4-[2-[(2~{S})-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
    11379
    98J
    ZINC000098208614    		 3 C5 H8 O4 InChI=1S/C5H8O4/c6-2-1-4(
    7)3-5(8)9/h6H,1-3H2,(H,8,
    9);
    ANTBRXMMNBUYMS-UHFFFAOYSA-N    		 C(CO)C(=O)CC(=O)O; OCCC(=O)CC(O)=O; O=C(
    O)CC(=O)CCO    		 5-HYDROXY-3-OXOPENTANOIC ACID
    11380
    98K
    ZINC000000152282    		 1 C7 H5 Cl N2 InChI=1S/C7H5ClN2/c8-7-9-
    5-3-1-2-4-6(5)10-7/h1-4H,
    (H,9,10);
    AYPSHJCKSDNETA-UHFFFAOYSA-N    		 Clc1[nH]c2ccccc2n1; c1ccc2c(c1)[nH]c(n2)
    Cl    		 2-chloranyl-1~{H}-benzimidazole
    11381
    98L
    CHEMBL5184474    		 2 C19 H14 Cl N3 O S InChI=1S/C19H14ClN3OS/c20
    -19-22-17(21-10-12-5-4-8-
    14(24)9-12)16-15(11-25-18
    (16)23-19)13-6-2-1-3-7-13
    /h1-9,11,24H,10H2,(H,21,2
    2,23);
    MSGBLTMRTAWJCK-UHFFFAOYSA-N    		 c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4cccc(c4
    )O; Oc1cccc(c1)CNc1nc(Cl)nc2scc(c12)c1cc
    ccc1; Oc1cccc(CNc2nc(Cl)nc3scc(c4ccccc4)
    c23)c1    		 3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
    11382
    98M    		 1 C27 H31 Cl N8 O2 InChI=1S/C27H31ClN8O2/c1-
    5-11-35-25(37)19-17-29-26
    (32-24(19)36(35)23-8-6-7-
    22(31-23)27(2,3)38)30-18-
    9-10-21(20(28)16-18)34-14
    -12-33(4)13-15-34/h5-10,1
    6-17,38H,1,11-15H2,2-4H3,
    (H,29,30,32);
    ILJROYVRHXGGKS-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5
    cccc(n5)C(C)(C)O)c4n3)cc2Cl; CC(C)(c1ccc
    c(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)Cl)N5CCN(C
    C5)C)C(=O)N2CC=C)O; c1(nc(ccc1)N2N(C(=O)
    c3c2nc(nc3)Nc5cc(Cl)c(N4CCN(CC4)C)cc5)C\
    C=C)C(O)(C)C    		 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one;
    RAC-IV-099
    11383
    98N
    CHEMBL4172726    		 4 C27 H35 F3 N4 O3 S InChI=1S/C27H35F3N4O3S/c1
    -4-38(36,37)23-10-9-22(31
    -14-23)13-33-26(35)19-11-
    20-16-34(25(17(2)3)24(20)
    32-12-19)15-18-5-7-21(8-6
    -18)27(28,29)30/h9-12,14,
    17-18,21,25H,4-8,13,15-16
    H2,1-3H3,(H,33,35)/t18-,2
    1-,25-/m0/s1;
    XUYMIRYNRKXKOR-HMHJJOSWSA-N    		 CCS(=O)(=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)C
    (N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C; CCS(=O)
    (=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)[C@@H](N
    (C3)CC4CCC(CC4)C(F)(F)F)C(C)C; CC[S](=O)
    (=O)c1ccc(CNC(=O)c2cnc3[CH](C(C)C)N(C[CH
    ]4CC[CH](CC4)C(F)(F)F)Cc3c2)nc1; CC[S](=
    O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C
    [C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1    		 (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
    11384
    98O    		 1 C34 H39 Cl F N5 O4 InChI=1S/C34H39ClFN5O4/c3
    5-30-15-23(4-1-22-2-5-24(
    6-3-22)20-40-11-13-45-14-
    12-40)7-10-29(30)32(42)38
    -19-28-17-27(21-41(28)34(
    44)25-8-9-25)39-33(43)31-
    16-26(36)18-37-31/h2-3,5-
    7,10,15,25-28,31,37H,8-9,
    11-14,16-21H2,(H,38,42)(H
    ,39,43)/t26-,27+,28+,31-/
    m0/s1;
    GIGCGLXLMRWTTB-INXMUBLWSA-N    		 c1cc(ccc1CN2CCOCC2)C#Cc3ccc(c(c3)Cl)C(=O
    )NC[C@H]4C[C@H](CN4C(=O)C5CC5)NC(=O)[C@@
    H]6C[C@@H](CN6)F; F[CH]1CN[CH](C1)C(=O)N
    [CH]2C[CH](CNC(=O)c3ccc(cc3Cl)C#Cc4ccc(C
    N5CCOCC5)cc4)N(C2)C(=O)C6CC6; F[C@@H]1CN
    [C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3c
    cc(cc3Cl)C#Cc4ccc(CN5CCOCC5)cc4)N(C2)C(=
    O)C6CC6; c1cc(ccc1CN2CCOCC2)C#Cc3ccc(c(c
    3)Cl)C(=O)NCC4CC(CN4C(=O)C5CC5)NC(=O)C6C
    C(CN6)F    		 (2S,4S)-N-((3R,5R)-5-((2-chloro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide;
    (2S,4S)-N-[(3R,5R)-5-[[[2-chloranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]-1-cyclopropylcarbonyl-pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
    11385
    98P    		 1 C21 H26 Cl N4 O2 InChI=1S/C21H25ClN4O2/c1-
    25-11-9-17(22)16(14-25)13
    -24-20(27)19-8-5-10-26(19
    )21(28)18(23)12-15-6-3-2-
    4-7-15/h2-4,6-7,9,11,14,1
    8-19H,5,8,10,12-13,23H2,1
    H3/p+1/t18-,19+/m1/s1;
    FZBNWDIVSYUHIW-MOPGFXCFSA-O    		 C[n+]1ccc(c(c1)CNC(=O)C2CCCN2C(=O)C(Cc3c
    cccc3)N)Cl; C[n+]1ccc(c(c1)CNC(=O)[C@@H]
    2CCCN2C(=O)[C@@H](Cc3ccccc3)N)Cl; C[n+]1
    ccc(Cl)c(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N
    )Cc3ccccc3)c1; O=C(NCc1c(Cl)cc[n+](c1)C)
    C3N(C(=O)C(N)Cc2ccccc2)CCC3; C[n+]1ccc(C
    l)c(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3cccc
    c3)c1    		 D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide
    11386
    98Q
    ZINC000034503706    		 1 C10 H8 F3 N O InChI=1S/C10H8F3NO/c1-15-
    9-4-6-2-3-14-8(6)5-7(9)10
    (11,12)13/h2-5,14H,1H3;
    KNMAZUXTEPXPOM-UHFFFAOYSA-N    		 COc1cc2cc[nH]c2cc1C(F)(F)F 5-methoxy-6-(trifluoromethyl)-1~{H}-indole
    11387
    98R    		 40 C39 H72 O5 InChI=1S/C39H72O5/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-31-33-38(41)43-3
    6-37(35-40)44-39(42)34-32
    -30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h15-18,3
    7,40H,3-14,19-36H2,1-2H3/
    b17-15?,18-16+/t37-/m0/s1;
    UGRFXJLWUONJDY-NVXOQYPQSA-N    		 CCCCCCCC=CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)
    CCCCCCCC/C=C/CCCCCCC; CCCCCCCC=CCCCCCCCC
    C(=O)OC[CH](CO)OC(=O)CCCCCCCCC=CCCCCCCC;
    CCCCCCCC=CCCCCCCCCC(=O)OCC(CO)OC(=O)CCC
    CCCCCC=CCCCCCCC    		 [(2S)-2-[(E)-octadec-10-enoyl]oxy-3-oxidanyl-propyl] octadec-10-enoate
    11388
    98T
    ZINC000002548331    		 12 C8 H7 I O3 InChI=1S/C8H7IO3/c1-12-8(
    11)5-2-3-7(10)6(9)4-5/h2-
    4,10H,1H3;
    PXNOLLHARLSLHY-UHFFFAOYSA-N    		 COC(=O)c1ccc(O)c(I)c1; COC(=O)c1ccc(c(c1
    )I)O    		 methyl 3-iodanyl-4-oxidanyl-benzoate
    11389
    98U    		 4 C8 H14 O6 InChI=1S/C8H14O6/c1-3-5(1
    0)7(14-4(2)9)6(11)8(12)13
    -3/h3,5-8,10-12H,1-2H3/t3
    -,5+,6-,7+,8+/m0/s1;
    DSRWWNDXQIXWDI-RMQBOJNYSA-N    		 CC1C(C(C(C(O1)O)O)OC(=O)C)O; C[CH]1O[CH]
    (O)[CH](O)[CH](OC(C)=O)[CH]1O; C[C@H]1[C
    @H]([C@H]([C@@H]([C@@H](O1)O)O)OC(=O)C)O
    ; C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](OC(C)
    =O)[C@@H]1O; OC1C(OC(=O)C)C(O)C(OC1C)O    		 3-O-acetyl-6-deoxy-alpha-L-galactopyranose
    11390
    98W
    ZINC000000032327    		 0 C10 H10 O5 InChI=1S/C10H10O5/c1-14-9
    (12)6-3-7(10(13)15-2)5-8(
    11)4-6/h3-5,11H,1-2H3;
    DOSDTCPDBPRFHQ-UHFFFAOYSA-N    		 COC(=O)c1cc(cc(c1)O)C(=O)OC; COC(=O)c1cc
    (O)cc(c1)C(=O)OC    		 dimethyl 5-oxidanylbenzene-1,3-dicarboxylate
    11391
    98X    		 10 C9 H10 O7 InChI=1S/C9H10O7/c1-9(8(1
    2)13)15-4-2-5(7(10)11)14-
    3-6(4)16-9/h2,4,6H,3H2,1H
    3,(H,10,11)(H,12,13)/t4-,
    6-,9+/m0/s1;
    ILHRGDJLAZPQBR-QKVARQBESA-N    		 C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(=O)O)C(
    =O)O; C[C]1(O[CH]2COC(=C[CH]2O1)C(O)=O)C
    (O)=O; CC1(OC2COC(=CC2O1)C(=O)O)C(=O)O;
    C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(O)=O)C(
    O)=O; O=C(O)C1(OC2C(O1)C=C(C(=O)O)OC2)C    		 2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid
    11392
    98Z
    CHEMBL46724
    ZINC000000142407    		 1 C9 H6 N2 InChI=1S/C9H6N2/c10-5-7-6
    -11-9-4-2-1-3-8(7)9/h1-4,
    6,11H;
    CHIFTAQVXHNVRW-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)C#N; N#Cc1c[nH]c2ccc
    cc12    		 1~{H}-indole-3-carbonitrile
    11393
    990
    CHEMBL3360305
    ZINC000060329723    		 1 C20 H18 F N5 O2 InChI=1S/C20H18FN5O2/c1-1
    0-18-16(26-20(22)23-10)9-
    15(25-19(18)27)12-7-6-11(
    21)8-13(12)14-4-3-5-17(24
    -14)28-2/h3-8,15H,9H2,1-2
    H3,(H,25,27)(H2,22,23,26)
    /t15-/m1/s1;
    WSMQUUGTQYPVPD-OAHLLOKOSA-N    		 COc1cccc(n1)c2cc(F)ccc2[C@H]3Cc4nc(N)nc(
    C)c4C(=O)N3; Cc1c2c(nc(n1)N)C[C@@H](NC2=
    O)c3ccc(cc3c4cccc(n4)OC)F; Cc1c2c(nc(n1)
    N)CC(NC2=O)c3ccc(cc3c4cccc(n4)OC)F; COc1
    cccc(n1)c2cc(F)ccc2[CH]3Cc4nc(N)nc(C)c4C
    (=O)N3; Fc2ccc(c(c1nc(OC)ccc1)c2)C4NC(=O
    )c3c(nc(nc3C4)N)C    		 (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one
    11394
    991
    DB01771
    ZINC000038377599    		 1 C20 H20 Cl N3 O2 InChI=1S/C20H20ClN3O2/c21
    -15-10-16-11(8-14(15)20(2
    2)23)9-17(24-16)13-6-3-7-
    18(19(13)25)26-12-4-1-2-5
    -12/h3,6-10,12,24-25H,1-2
    ,4-5H2,(H3,22,23);
    QXAURVOBXQBPAP-UHFFFAOYSA-N    		 c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(c(cc4[
    nH]3)Cl)C(=[NH2+])N; NC(=[NH2+])c1cc2cc(
    [nH]c2cc1Cl)c3cccc(OC4CCCC4)c3[O-]; [O-]
    c4c(OC1CCCC1)cccc4c3cc2cc(c(Cl)cc2n3)\C(
    =[NH2+])N    		 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE;
    CRA_10991
    11395
    992
    CHEMBL3393127
    ZINC000095921139    		 8 C24 H18 Cl N3 O3 InChI=1S/C24H18ClN3O3/c1-
    13-3-5-16(10-17(13)23(29)
    30)31-24-26-20-11-18(19(2
    5)12-21(20)27-24)14-4-6-2
    2-15(9-14)7-8-28(22)2/h3-
    12H,1-2H3,(H,26,27)(H,29,
    30);
    FHWSAZXFPUMKFL-UHFFFAOYSA-N    		 O=C(O)c5cc(Oc4nc3cc(c1cc2c(cc1)n(cc2)C)c
    (Cl)cc3n4)ccc5C; Cc1ccc(cc1C(=O)O)Oc2[nH
    ]c3cc(c(cc3n2)c4ccc5c(c4)ccn5C)Cl; Cn1cc
    c2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)
    c(c5)C(O)=O    		 5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-benzoic acid
    11396
    993
    CHEMBL427421
    ZINC000014963211    		 1 C23 H19 Cl3 N6 O3 S InChI=1S/C23H19Cl3N6O3S/c
    1-27-23-28-5-6-32(23)10-1
    2-11-36-20(18(12)26)22(34
    )31-19-15(7-14(25)8-16(19
    )35-2)21(33)30-17-4-3-13(
    24)9-29-17/h3-9,11H,10H2,
    1-2H3,(H,27,28)(H,31,34)(
    H,29,30,33);
    LLHSZBPXQIOQJJ-UHFFFAOYSA-N    		 CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)
    Cl)C(=O)Nc4ccc(cn4)Cl; Clc1ccc(nc1)NC(=O
    )c2cc(Cl)cc(OC)c2NC(=O)c3scc(c3Cl)Cn4c(n
    cc4)NC; CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc(
    Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl    		 3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHENE-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLCARBAMOYL)-6-METHOXY-PHENYL]-AMIDE
    11397
    994
    CHEMBL218057
    ZINC000014957370    		 1 C23 H22 N6 O3 InChI=1S/C23H22N6O3/c1-30
    -18-12-16(13-19(31-2)20(1
    8)32-3)28-23-26-14-25-22(
    29-23)17-10-7-11-24-21(17
    )27-15-8-5-4-6-9-15/h4-14
    H,1-3H3,(H,24,27)(H,25,26
    ,28,29);
    YRSYWYSGZPRSOP-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4
    ccccc4; COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccc
    cc4)cc(OC)c1OC; n1cnc(nc1c3cccnc3Nc2cccc
    c2)Nc4cc(OC)c(OC)c(OC)c4    		 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
    11398
    995
    DB07299
    ZINC000038190858    		 1 C20 H36 N6 O3 S InChI=1S/C20H36N6O3S/c1-1
    2(2)7-8-15(27)26-16(13(3)
    4)18(29)25-14(6-5-9-24-20
    (21)22)17(28)19-23-10-11-
    30-19/h10-14,16,20,24H,5-
    9,21-22H2,1-4H3,(H,25,29)
    (H,26,27)/t14-,16-/m0/s1;
    ZXELQWLUDMEUHS-HOCLYGCPSA-N    		 CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C
    CCNC(N)N)C(=O)c1sccn1; CC(C)CCC(=O)N[C@@
    H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1n
    ccs1; CC(C)CCC(=O)N[CH](C(C)C)C(=O)N[CH]
    (CCCNC(N)N)C(=O)c1sccn1; O=C(c1nccs1)C(N
    C(=O)C(NC(=O)CCC(C)C)C(C)C)CCCNC(N)N; CC
    (C)CCC(=O)NC(C(C)C)C(=O)NC(CCCNC(N)N)C(=
    O)c1nccs1    		 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE
    11399
    996
    ZINC000095571987    		 1 C26 H40 N4 O2 InChI=1S/C26H40N4O2/c1-18
    (31)28-21(12-19-10-8-7-9-
    11-19)24(32)15-27-22-13-2
    6(5,6)14-23-20(22)16-30(2
    9-23)17-25(2,3)4/h7-11,16
    ,21-22,24,27,32H,12-15,17
    H2,1-6H3,(H,28,31)/t21-,2
    2-,24+/m0/s1;
    RUVGZLLBYDXKFE-WPFOTENUSA-N    		 CC(=O)NC(Cc1ccccc1)C(CNC2CC(Cc3c2cn(n3)C
    C(C)(C)C)(C)C)O; CC(=O)N[C@@H](Cc1ccccc1
    )[C@H](O)CN[C@H]2CC(C)(C)Cc3nn(CC(C)(C)C
    )cc23; CC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN
    [C@H]2CC(Cc3c2cn(n3)CC(C)(C)C)(C)C)O; O=
    C(NC(Cc1ccccc1)C(O)CNC3c2cn(nc2CC(C3)(C)
    C)CC(C)(C)C)C; CC(=O)N[CH](Cc1ccccc1)[CH
    ](O)CN[CH]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23    		 N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
    11400
    997
    CHEMBL1230661
    DB04612
    ZINC000014881281    		 1 C31 H42 N4 O4 InChI=1S/C31H42N4O4/c1-20
    (32-5)28(36)34-27(31(2,3)
    4)30(38)35-19-23(39-22-14
    -7-6-8-15-22)18-26(35)29(
    37)33-25-17-11-13-21-12-9
    -10-16-24(21)25/h6-10,12,
    14-16,20,23,25-27,32H,11,
    13,17-19H2,1-5H3,(H,33,37
    )(H,34,36)/t20-,23-,25+,2
    6-,27+/m0/s1;
    QKPXPZYQPBWDHS-MCJAPYMPSA-N    		 C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]
    1C(=O)N[C@@H]2CCCc3c2cccc3)Oc4ccccc4)C(C
    )(C)C)NC; CC(C(=O)NC(C(=O)N1CC(CC1C(=O)N
    C2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC; O=
    C(N4C(C(=O)NC2c1ccccc1CCC2)CC(Oc3ccccc3)
    C4)C(NC(=O)C(NC)C)C(C)(C)C; CN[CH](C)C(=
    O)N[CH](C(=O)N1C[CH](C[CH]1C(=O)N[CH]2CC
    Cc3ccccc23)Oc4ccccc4)C(C)(C)C; CN[C@@H](
    C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)
    N[C@@H]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C    		 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE;
    N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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