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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
    9001
    7B6
    ZINC000146616095    		 1 C23 H40 N4 O4 InChI=1S/C23H40N4O4/c24-1
    1-5-4-8-18(22(29)30)26-23
    (31)27-20(13-15-6-2-1-3-7
    -15)21(28)25-19-14-16-9-1
    0-17(19)12-16/h15-20H,1-1
    4,24H2,(H,25,28)(H,29,30)
    (H2,26,27,31)/t16-,17+,18
    -,19-,20+/m0/s1;
    HKPGTWCJLYFZSN-LJDSDSDDSA-N    		 C1CCC(CC1)C[C@H](C(=O)N[C@H]2C[C@H]3CC[C
    @@H]2C3)NC(=O)N[C@@H](CCCCN)C(=O)O; NCCC
    C[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H
    ]2C[C@H]3CC[C@@H]2C3)C(O)=O; C1CCC(CC1)C
    C(C(=O)NC2CC3CCC2C3)NC(=O)NC(CCCCN)C(=O)
    O; NCCCC[CH](NC(=O)N[CH](CC1CCCCC1)C(=O)
    N[CH]2C[CH]3CC[CH]2C3)C(O)=O    		 (2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid
    9002
    7B7
    ZINC000098208571    		 1 C21 H26 N4 O3 InChI=1S/C21H26N4O3/c1-28
    -19-7-3-2-5-17(19)18-6-4-
    12-25(18)20(26)14-24-21(2
    7)23-13-15-8-10-16(22)11-
    9-15/h2-3,5,7-11,18H,4,6,
    12-14,22H2,1H3,(H2,23,24,
    27)/t18-/m1/s1;
    VJEMAKQKNYWEFQ-GOSISDBHSA-N    		 COc1ccccc1[CH]2CCCN2C(=O)CNC(=O)NCc3ccc(
    N)cc3; COc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3
    ccc(cc3)N; COc1ccccc1[C@H]2CCCN2C(=O)CNC
    (=O)NCc3ccc(N)cc3; O=C(N2C(c1c(OC)cccc1)
    CCC2)CNC(=O)NCc3ccc(N)cc3; COc1ccccc1[C@
    H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N    		 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
    9003
    7B8
    CHEMBL5205408
    ZINC000584905409    		 2 C24 H27 N7 O7 S InChI=1S/C24H27N7O7S/c25-
    23(34)16-3-1-5-18(13-16)2
    8-22(33)8-7-21(32)26-10-9
    -19-15-31(30-29-19)12-11-
    27-39(37,38)20-6-2-4-17(1
    4-20)24(35)36/h1-6,13-15,
    27H,7-12H2,(H2,25,34)(H,2
    6,32)(H,28,33)(H,35,36);
    MUOMSHSMJCWQFH-UHFFFAOYSA-N    		 NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCN[S]
    (=O)(=O)c3cccc(c3)C(O)=O)nn2)c1; c1cc(cc
    (c1)NC(=O)CCC(=O)NCCc2cn(nn2)CCNS(=O)(=O
    )c3cccc(c3)C(=O)O)C(=O)N    		 3-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-butanoyl]amino]ethyl]-1,2,3-triazol-1-yl]ethylsulfamoyl]benzoic acid
    9004
    7B9    		 4 C16 H22 N3 O7 P InChI=1S/C16H22N3O7P/c1-1
    0-16(22)13(11(6-17-10)9-2
    6-27(23,24)25)7-19-14-8-1
    8-12(3-2-4-20)5-15(14)21/
    h5-6,8,19-20,22H,2-4,7,9H
    2,1H3,(H,18,21)(H2,23,24,
    25);
    LWVUNNHCQMOSIS-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O
    )CCCO)O; Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC
    (=CC2=O)CCCO)c1O; OP(O)(=O)OCc2c(CNC=1C(
    C=C(NC=1)CCCO)=O)c(O)c(nc2)C    		 [5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
    9005
    7BA
    CHEMBL67
    DB14680
    ZINC000013452167    		 3 C18 H20 O5 InChI=1S/C18H20O5/c1-20-1
    5-8-7-12(9-14(15)19)5-6-1
    3-10-16(21-2)18(23-4)17(1
    1-13)22-3/h5-11,19H,1-4H3
    /b6-5-;
    HVXBOLULGPECHP-WAYWQWQTSA-N    		 COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC;
    COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O; CO
    c1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O; CO
    c1ccc(cc1O)C=Cc2cc(c(c(c2)OC)OC)OC    		 Combretastatin A4
    9006
    7BB    		 0 C15 H24 N2 O6 S InChI=1S/C15H24N2O6S/c16-
    12(9-24)17(8-2-1-3-13(18)
    19)15(22)23-11-6-4-10(5-7
    -11)14(20)21/h9-11,24H,1-
    8,16H2,(H,18,19)(H,20,21)
    /b12-9+/t10-,11-;
    RVJFTXMCSWVIBW-FXJSDQFGSA-N    		 C1CC(CCC1C(=O)O)OC(=O)N(CCCCC(=O)O)C(=CS
    )N; O=C(OC1CCC(C(=O)O)CC1)N(C(=C\S)\N)CC
    CCC(=O)O; NC(=CS)N(CCCCC(O)=O)C(=O)O[CH]
    1CC[CH](CC1)C(O)=O; C1CC(CCC1C(=O)O)OC(=
    O)N(CCCCC(=O)O)/C(=C/S)/N; N\C(=C/S)N(CC
    CCC(O)=O)C(=O)O[C@H]1CC[C@@H](CC1)C(O)=O    		 trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybutyl)carbamoyl}oxy)cyclohexanecarboxylic acid
    9007
    7BC
    CHEMBL3185107
    ZINC000002389977    		 2 C6 H8 O4 InChI=1S/C6H8O4/c1-2-6(9)
    10-4-3-5(7)8/h2H,1,3-4H2,
    (H,7,8);
    CYUZOYPRAQASLN-UHFFFAOYSA-N    		 OC(=O)CCOC(=O)C=C; C=CC(=O)OCCC(=O)O; O=
    C(OCCC(=O)O)[C@H]=C    		 3-(acryloyloxy)propanoic acid
    9008
    7BD
    CHEMBL33468
    DB07240
    ZINC000029219892    		 3 C16 H13 N O3 InChI=1S/C16H13NO3/c18-15
    (19)9-10-20-17-16-13-7-3-
    1-5-11(13)12-6-2-4-8-14(1
    2)16/h1-8H,9-10H2,(H,18,1
    9);
    LASWLEUVWJDDBA-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O; OC(=O
    )CCON=C1c2ccccc2c3ccccc13; O=C(O)CCO\N=C
    3\c1ccccc1c2c3cccc2    		 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid;
    3-(9H-fluoren-9-ylideneaminooxy)propanoic acid
    9009
    7BE    		 1 C26 H30 O4 InChI=1S/C26H30O4/c1-24(2
    )11-12-25(3,4)20-15-22-17
    (14-19(20)24)8-10-26(30-2
    2)9-7-16-13-18(23(27)28)5
    -6-21(16)29-26/h5-6,13-15
    H,7-12H2,1-4H3,(H,27,28)/
    t26-/m0/s1;
    BWUCHLRCLVDMCC-SANMLTNESA-N    		 CC1(CCC(c2c1cc3c(c2)O[C@@]4(CCc5cc(ccc5O
    4)C(=O)O)CC3)(C)C)C; CC1(C)CCC(C)(C)c2cc
    3O[C@@]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12;
    CC1(CCC(c2c1cc3c(c2)OC4(CCc5cc(ccc5O4)C(
    =O)O)CC3)(C)C)C; CC1(C)CCC(C)(C)c2cc3O[C
    ]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12    		 (2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid
    9010
    7BF    		 1 C19 H18 N6 O InChI=1S/C19H18N6O/c1-3-1
    4-11-20-8-6-16(14)17(5-1)
    26-12-15-4-2-10-24(15)18-
    7-9-21-19-22-13-23-25(18)
    19/h1,3,5-9,11,13,15H,2,4
    ,10,12H2/t15-/m1/s1;
    UCCCEISNAUTIDA-OAHLLOKOSA-N    		 c1cc2cnccc2c(c1)OCC3CCCN3c4ccnc5n4ncn5;
    C1C[C@H](COc2cccc3cnccc23)N(C1)c4ccnc5nc
    nn45; C1C[CH](COc2cccc3cnccc23)N(C1)c4cc
    nc5ncnn45; c1cc2cnccc2c(c1)OC[C@H]3CCCN3
    c4ccnc5n4ncn5    		 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline
    9011
    7BG
    ZINC000584905362    		 0 C17 H20 F N5 O7 P InChI=1S/C17H19FN5O7P/c18
    -11-13(24)10(7-29-31(26,2
    7)28)30-16(11)23-8-22(6-9
    -4-2-1-3-5-9)12-14(23)20-
    17(19)21-15(12)25/h1-5,8,
    10-11,13,16,24H,6-7H2,(H4
    -,19,20,21,25,26,27,28)/p
    +1/t10-,11+,13-,16-/m1/s1;
    DTTUAYCVFOVSDP-DDFXLWFNSA-O    		 c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C
    (C(C(O4)COP(=O)(O)O)O)F; c1ccc(cc1)C[n+]
    2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@H]([C@@H]
    ([C@H](O4)COP(=O)(O)O)O)F; NC1=Nc2n(c[n+
    ](Cc3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@@H]4F; OP(OCC1C(C(
    C(O1)n2c[n+](c3c2N=C(N)NC3=O)Cc4ccccc4)F
    )O)(=O)O; NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=
    O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH
    ]4F    		 2-amino-7-benzyl-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-6-oxo-6,9-dihydro-1H-purin-7-ium
    9012
    7BH
    CHEMBL4097198    		 1 C17 H19 N5 O InChI=1S/C17H19N5O/c1-12-
    5-2-3-7-14(12)23-9-13-6-4
    -8-22(13)17-15-16(19-10-1
    8-15)20-11-21-17/h2-3,5,7
    ,10-11,13H,4,6,8-9H2,1H3,
    (H,18,19,20,21)/t13-/m1/s
    1;
    SXTKECRQJMUZOI-CYBMUJFWSA-N    		 Cc1ccccc1OC[C@H]2CCCN2c3c4c(nc[nH]4)ncn3
    ; Cc1ccccc1OC[C@H]2CCCN2c3ncnc4nc[nH]c34
    ; Cc1ccccc1OCC2CCCN2c3c4c(nc[nH]4)ncn3;
    Cc1ccccc1OC[CH]2CCCN2c3ncnc4nc[nH]c34    		 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine
    9013
    7BI    		 4 C7 H13 O4 S InChI=1S/C7H12O4S/c1-12(2
    )4-3-5(8)6(9)7(10)11/h3-4
    H2,1-2H3,(H2-,8,9,10,11)/
    p+1/b6-5-;
    OURROQZHBYSLDP-WAYWQWQTSA-O    		 C[S+](C)CC\C(O)=C(O)/C(O)=O; C[S+](C)CCC
    (=C(C(=O)O)O)O; C[S+](C)CCC(O)=C(O)C(O)=
    O; C[S+](C)CC/C(=C(\C(=O)O)/O)/O    		 dimethyl-[(Z)-3,4,5-tris(oxidanyl)-5-oxidanylidene-pent-3-enyl]sulfanium
    9014
    7BJ
    CHEMBL3908555    		 1 C16 H19 F N2 O3 InChI=1S/C16H19FN2O3/c17-
    12-4-6-13(7-5-12)22-11-10
    -19-14(20)16(18-15(19)21)
    8-2-1-3-9-16/h4-7H,1-3,8-
    11H2,(H,18,21);
    WWRSQXLLQVERHE-UHFFFAOYSA-N    		 Fc1ccc(OCCN2C(=O)NC3(CCCCC3)C2=O)cc1; c1
    cc(ccc1OCCN2C(=O)C3(CCCCC3)NC2=O)F    		 3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
    9015
    7BK
    CHEMBL3924430
    ZINC000584905464    		 1 C20 H19 F N2 O2 InChI=1S/C20H19FN2O2/c1-2
    0(16-5-3-2-4-6-16)12-19(2
    4)23(14-20)9-10-25-17-7-8
    -18(21)15(11-17)13-22/h2-
    8,11H,9-10,12,14H2,1H3/t2
    0-/m0/s1;
    WMVNTKWNIVSPIC-FQEVSTJZSA-N    		 CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccc
    cc3; C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C
    1)c3ccccc3; C[C@]1(CN(CCOc2ccc(F)c(c2)C#
    N)C(=O)C1)c3ccccc3; C[C@@]1(CC(=O)N(C1)C
    COc2ccc(c(c2)C#N)F)c3ccccc3    		 2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
    9016
    7BL
    CHEMBL4216774
    ZINC000217014369    		 1 C27 H40 O4 InChI=1S/C27H40O4/c1-6-7-
    13-22(3)19-25-16-11-9-8-1
    0-14-21(2)18-23(4)26(30-5
    )17-12-15-24(28)20-27(29)
    31-25/h6-12,15,18-19,21,2
    4-26,28H,13-14,16-17,20H2
    ,1-5H3/b7-6+,10-8+,11-9+,
    15-12+,22-19-,23-18+/t21-
    ,24+,25+,26-/m0/s1;
    DVYYXLNVAXSASA-BEVCVMOBSA-N    		 C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=
    C(/[C@H](C/C=C/[C@H](CC(=O)O1)O)OC)\C)C)
    /C; CC=[C@H]C\C(=C/C1CC=CC=CCC(C=C(C(OC)
    CC=CC(CC(O1)=O)O)C)C)C; CO[CH]1CC=C[CH](
    O)CC(=O)O[CH](CC=CC=CC[CH](C)C=C1C)C=C(C
    )CC=CC; CO[C@H]1C/C=C/[C@@H](O)CC(=O)O[C
    @H](C\C=C\C=C\C[C@H](C)\C=C1/C)\C=C(C)/C
    /C=C/C; CC=CCC(=CC1CC=CC=CCC(C=C(C(CC=CC
    (CC(=O)O1)O)OC)C)C)C    		 (4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one;
    biselyngbyolide B
    9017
    7BN    		 13 C24 H39 N5 O14 InChI=1S/C24H39N5O14/c1-1
    0(32)26-17-12(33)6-24(23(
    40)41,43-22(17)18(36)13(3
    4)8-30)29-7-11(27-28-29)2
    -3-16(35)25-5-4-14-19(37)
    21(39)20(38)15(9-31)42-14
    /h7,12-15,17-22,30-31,33-
    34,36-39H,2-6,8-9H2,1H3,(
    H,25,35)(H,26,32)(H,40,41
    )/t12-,13+,14-,15+,17+,18
    +,19-,20-,21+,22+,24+/m0/
    s1;
    AWGVVHYVQYXEMI-QRSXIJLLSA-N    		 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)n2cc
    (nn2)CCC(=O)NCCC3C(C(C(C(O3)CO)O)O)O)O;
    CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H
    ](O)[C@H](O)CO)(n2cc(CCC(=O)NCC[C@@H]3O[
    C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)C(O)
    =O; CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O
    )[CH](O)CO)(n2cc(CCC(=O)NCC[CH]3O[CH](CO
    )[CH](O)[CH](O)[CH]3O)nn2)C(O)=O; CC(=O)
    N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H
    ](CO)O)O)(C(=O)O)n2cc(nn2)CCC(=O)NCC[C@H
    ]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O    		 (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
    9018
    7BO    		 0 C24 H39 N5 O14 InChI=1S/C24H39N5O14/c1-1
    0(32)26-17-12(33)6-24(23(
    40)41,43-22(17)18(36)13(3
    4)8-30)29-7-11(27-28-29)2
    -3-16(35)25-5-4-14-19(37)
    21(39)20(38)15(9-31)42-14
    /h7,12-15,17-22,30-31,33-
    34,36-39H,2-6,8-9H2,1H3,(
    H,25,35)(H,26,32)(H,40,41
    )/t12-,13+,14-,15+,17+,18
    +,19-,20-,21+,22+,24+/m0/
    s1;
    AWGVVHYVQYXEMI-QRSXIJLLSA-N    		 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)n2cc
    (nn2)CCC(=O)NCCC3C(C(C(C(O3)CO)O)O)O)O;
    CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H
    ](O)[C@H](O)CO)(n2cc(CCC(=O)NCC[C@@H]3O[
    C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)C(O)
    =O; CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O
    )[CH](O)CO)(n2cc(CCC(=O)NCC[CH]3O[CH](CO
    )[CH](O)[CH](O)[CH]3O)nn2)C(O)=O; CC(=O)
    N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H
    ](CO)O)O)(C(=O)O)n2cc(nn2)CCC(=O)NCC[C@H
    ]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O    		 (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
    9019
    7BP
    ZINC000584905480    		 1 C17 H21 F N2 O2 InChI=1S/C17H21FN2O2/c1-1
    7(2,3)13-9-16(21)20(11-13
    )6-7-22-14-4-5-15(18)12(8
    -14)10-19/h4-5,8,13H,6-7,
    9,11H2,1-3H3/t13-/m1/s1;
    ZXBQUZQFTWNQON-CYBMUJFWSA-N    		 CC(C)(C)[C@H]1CN(CCOc2ccc(F)c(c2)C#N)C(=
    O)C1; CC(C)(C)[CH]1CN(CCOc2ccc(F)c(c2)C#
    N)C(=O)C1; CC(C)(C)C1CC(=O)N(C1)CCOc2ccc
    (c(c2)C#N)F; CC(C)(C)[C@@H]1CC(=O)N(C1)C
    COc2ccc(c(c2)C#N)F    		 5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile
    9020
    7BQ    		 2 C32 H46 N6 O15 InChI=1S/C32H46N6O15/c1-1
    5(41)34-24-19(42)11-32(31
    (50)51,53-29(24)25(45)20(
    43)13-39)38-12-17(36-37-3
    8)10-18(35-23(44)9-16-5-3
    -2-4-6-16)30(49)33-8-7-21
    -26(46)28(48)27(47)22(14-
    40)52-21/h2-6,12,18-22,24
    -29,39-40,42-43,45-48H,7-
    11,13-14H2,1H3,(H,33,49)(
    H,34,41)(H,35,44)(H,50,51
    )/t18-,19+,20-,21+,22-,24
    -,25-,26+,27+,28-,29-,32-
    /m1/s1;
    VJJPXKHAIAQVCK-WOQXIOLNSA-N    		 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)n2cc
    (nn2)CC(C(=O)NCCC3C(C(C(C(O3)CO)O)O)O)NC
    (=O)Cc4ccccc4)O; CC(=O)N[C@@H]1[C@H](C[C
    @@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)
    n2cc(nn2)C[C@H](C(=O)NCC[C@H]3[C@@H]([C@
    H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)Cc4cccc
    c4)O; CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H
    ]1[C@H](O)[C@H](O)CO)(n2cc(C[C@@H](NC(=O
    )Cc3ccccc3)C(=O)NCC[C@@H]4O[C@H](CO)[C@H
    ](O)[C@H](O)[C@H]4O)nn2)C(O)=O; CC(=O)N[
    CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(
    n2cc(C[CH](NC(=O)Cc3ccccc3)C(=O)NCC[CH]4
    O[CH](CO)[CH](O)[CH](O)[CH]4O)nn2)C(O)=O    		 (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
    9021
    7BR
    CHEMBL3922315
    ZINC000584905440    		 1 C19 H23 F N2 O4 S InChI=1S/C19H23FN2O4S/c1-
    19(4-8-27(24,25)9-5-19)15
    -11-18(23)22(13-15)6-7-26
    -16-2-3-17(20)14(10-16)12
    -21/h2-3,10,15H,4-9,11,13
    H2,1H3/t15-/m1/s1;
    SYEMWCXBADSSGE-OAHLLOKOSA-N    		 CC1(CCS(=O)(=O)CC1)[C@@H]2CC(=O)N(C2)CCO
    c3ccc(c(c3)C#N)F; CC1(CC[S](=O)(=O)CC1)[
    C@H]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2; CC1
    (CC[S](=O)(=O)CC1)[CH]2CN(CCOc3ccc(F)c(c
    3)C#N)C(=O)C2; CC1(CCS(=O)(=O)CC1)C2CC(=
    O)N(C2)CCOc3ccc(c(c3)C#N)F    		 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
    9022
    7BS
    CHEMBL4207081
    ZINC000255261107    		 1 C34 H52 O9 InChI=1S/C34H52O9/c1-7-8-
    14-24(3)20-26-16-12-10-9-
    11-15-23(2)19-25(4)28(39-
    5)18-13-17-27(21-30(36)41
    -26)42-34-32(38)33(40-6)3
    1(37)29(22-35)43-34/h7-13
    ,17,19-20,23,26-29,31-35,
    37-38H,14-16,18,21-22H2,1
    -6H3/b8-7+,11-9+,12-10+,1
    7-13+,24-20-,25-19+/t23-,
    26+,27+,28-,29+,31+,32+,3
    3-,34+/m0/s1;
    QLNOFWPLTFNJPW-CMAVNLJPSA-N    		 CO[CH]1CC=C[CH](CC(=O)O[CH](CC=CC=CC[CH]
    (C)C=C1C)C=C(C)CC=CC)O[CH]2O[CH](CO)[CH]
    (O)[CH](OC)[CH]2O; COC2CC=CC(OC1OC(C(C(C
    1O)OC)O)CO)CC(OC(CC=CC=CCC(C=C2C)C)[C@H]
    =C(C)C[C@H]=CC)=O; CC=CCC(=CC1CC=CC=CCC(
    C=C(C(CC=CC(CC(=O)O1)OC2C(C(C(C(O2)CO)O)
    OC)O)OC)C)C)C; C/C=C/C/C(=C\[C@H]1C/C=C/
    C=C/C[C@@H](/C=C(/[C@H](C/C=C/[C@H](CC(=
    O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2
    )CO)O)OC)O)OC)\C)C)/C; CO[C@H]/1C/C=C/[C
    @H](CC(=O)O[C@H](C\C=C\C=C\C[C@H](C)\C=C
    /1C)/C=C(/C)C/C=C/C)O[C@@H]2O[C@H](CO)[C
    @@H](O)[C@H](OC)[C@H]2O    		 (4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooctadeca-5,9,13,15-tetraen-4-yl 3-O-methyl-beta-D-glucopyranoside;
    Biselyngbyaside
    9023
    7BT    		 2 C20 H29 N O9 InChI=1S/C20H29NO9/c1-27-
    13-8-11(9-14(28-2)20(13)2
    9-3)4-5-16(23)21-7-6-12-1
    7(24)19(26)18(25)15(10-22
    )30-12/h4-5,8-9,12,15,17-
    19,22,24-26H,6-7,10H2,1-3
    H3,(H,21,23)/b5-4-/t12-,1
    5-,17+,18+,19-/m1/s1;
    PZZVIPJMQGXDNG-MLJSDRKUSA-N    		 COc1cc(\C=C/C(=O)NCC[C@H]2O[C@H](CO)[C@H
    ](O)[C@H](O)[C@H]2O)cc(OC)c1OC; COc1cc(C
    =CC(=O)NCC[CH]2O[CH](CO)[CH](O)[CH](O)[C
    H]2O)cc(OC)c1OC; COc1cc(cc(c1OC)OC)/C=C\
    C(=O)NCC[C@@H]2[C@@H]([C@H]([C@H]([C@H](
    O2)CO)O)O)O; COc1cc(cc(c1OC)OC)C=CC(=O)N
    CCC2C(C(C(C(O2)CO)O)O)O    		 (~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;
    Laura237
    9024
    7BU    		 5 C24 H8 F12 N4 Zn InChI=1S/C24H8F12N4.Zn/c2
    5-21(26,27)17-9-1-2-10(37
    -9)18(22(28,29)30)12-5-6-
    14(39-12)20(24(34,35)36)1
    6-8-7-15(40-16)19(23(31,3
    2)33)13-4-3-11(17)38-13;/
    h1-8H;/q-2;+2/b17-9+,17-1
    1+,18-10+,18-12+,19-13+,1
    9-15+,20-14+,20-16+;;
    HVSFTYLFHSNRAZ-HQJDZOCDSA-N    		 N51C6=C(C8=N2C(=C(C(F)(F)F)c4ccc3C(C(F)(
    F)F)=C7N([Zn]12n34)=C(C(=C5C=C6)C(F)(F)F
    )C=C7)C=C8)C(F)(F)F; c1cc2n3c1C(=C4C=CC5
    =[N]4[Zn]36N7C(=C5C(F)(F)F)C=CC7=C(C8=[N
    ]6C(=C2C(F)(F)F)C=C8)C(F)(F)F)C(F)(F)F;
    FC(F)(F)C1=C2C=CC3=C(C4=NC(=C(c5ccc(n5[Z
    n]N23)C(=C6C=CC1=N6)C(F)(F)F)C(F)(F)F)C=
    C4)C(F)(F)F    		 [5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc;
    [5,10,15,20-Tetrakis(trifluoromethyl)porphinato]zinc(II)
    9025
    7BV    		 2 C17 H19 N3 O2 S2 InChI=1S/C17H19N3O2S2/c21
    -17(22)13-10-23-15(19-13)
    16-18-12-6-5-11(9-14(12)2
    4-16)20-7-3-1-2-4-8-20/h5
    -6,9,13H,1-4,7-8,10H2,(H,
    21,22)/t13-/m1/s1;
    GRFYBXURSQOJAN-CYBMUJFWSA-N    		 c1cc2c(cc1N3CCCCCC3)sc(n2)C4=N[C@H](CS4)
    C(=O)O; OC(=O)[CH]1CSC(=N1)c2sc3cc(ccc3n
    2)N4CCCCCC4; c1cc2c(cc1N3CCCCCC3)sc(n2)C
    4=NC(CS4)C(=O)O; OC(=O)[C@H]1CSC(=N1)c2s
    c3cc(ccc3n2)N4CCCCCC4    		 (4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    9026
    7BW
    CHEMBL3975283
    ZINC000584905373    		 1 C15 H17 F N2 O2 InChI=1S/C15H17FN2O2/c1-1
    5(2)8-14(19)18(10-15)5-6-
    20-12-3-4-13(16)11(7-12)9
    -17/h3-4,7H,5-6,8,10H2,1-
    2H3;
    GRUADGBFIDAGDY-UHFFFAOYSA-N    		 CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)C; CC
    1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1    		 5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile
    9027
    7BX
    ZINC000007375423    		 1 C10 H10 N2 O2 S InChI=1S/C10H10N2O2S/c11-
    7-8-2-1-3-10(6-8)15(13,14
    )12-9-4-5-9/h1-3,6,9,12H,
    4-5H2;
    IQBVFUJHLUVSIM-UHFFFAOYSA-N    		 O=[S](=O)(NC1CC1)c2cccc(c2)C#N; c1cc(cc(
    c1)S(=O)(=O)NC2CC2)C#N    		 3-cyano-~{N}-cyclopropyl-benzenesulfonamide
    9028
    7BY
    ZINC000584905370    		 4 C20 H29 N5 O3 InChI=1S/C20H29N5O3/c1-4-
    18(26)21-8-7-9-22-19-14-1
    2-16(27-2)17(28-3)13-15(1
    4)23-20(24-19)25-10-5-6-1
    1-25/h12-13H,4-11H2,1-3H3
    ,(H,21,26)(H,22,23,24);
    GDDIMJLTIBWEHU-UHFFFAOYSA-N    		 c21nc(nc(c1cc(c(c2)OC)OC)NCCCNC(=O)CC)N3
    CCCC3; CCC(=O)NCCCNc1c2cc(c(cc2nc(n1)N3C
    CCC3)OC)OC; CCC(=O)NCCCNc1nc(nc2cc(OC)c(
    OC)cc12)N3CCCC3    		 N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide
    9029
    7BZ
    ZINC000253476063    		 1 C2 H8 B N InChI=1S/C2H8BN/c1-4(2)3/
    h3H2,1-2H3;
    SDWBRBLWPQDUQP-UHFFFAOYSA-N    		 BN(C)C N,N-dimethylboranamine
    9030
    7C0
    ZINC000584905361    		 0 C13 H18 Cl N O3 InChI=1S/C13H18ClNO3/c14-
    11-6-4-5-10(9-11)12(18-13
    (16)17)7-2-1-3-8-15/h4-6,
    9,12H,1-3,7-8,15H2,(H,16,
    17)/t12-/m0/s1;
    DQQXROXESDJIDM-LBPRGKRZSA-N    		 O=C(OC(CCCCCN)c1cc(ccc1)Cl)O; NCCCCC[C@H
    ](OC(O)=O)c1cccc(Cl)c1; c1cc(cc(c1)Cl)[C
    @H](CCCCCN)OC(=O)O; c1cc(cc(c1)Cl)C(CCCC
    CN)OC(=O)O; NCCCCC[CH](OC(O)=O)c1cccc(Cl
    )c1    		 (1S)-6-amino-1-(3-chlorophenyl)hexyl hydrogen carbonate
    9031
    7C1
    CHEMBL1230558
    ZINC000058626850    		 1 C16 H13 N3 O2 InChI=1S/C16H13N3O2/c1-9-
    3-2-4-12-13(9)16(21)19(15
    (12)20)11-7-5-10(6-8-11)1
    4(17)18/h2-8H,1H3,(H3,17,
    18);
    KDWKLFURLBISCV-UHFFFAOYSA-N    		 Cc1cccc2C(=O)N(C(=O)c12)c3ccc(cc3)C(N)=N
    ; O=C2c1cccc(c1C(=O)N2c3ccc(C(=[N@H])N)c
    c3)C; [H]/N=C(\c1ccc(cc1)N2C(=O)c3cccc(c
    3C2=O)C)/N; Cc1cccc2c1C(=O)N(C2=O)c3ccc(
    cc3)C(=N)N    		 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboximidamide;
    4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzene-1-carboximidamide
    9032
    7C2
    ZINC000584905349    		 0 C12 H25 N O3 InChI=1S/C12H25NO3/c1-2-3
    -5-8-11(16-12(14)15)9-6-4
    -7-10-13/h11H,2-10,13H2,1
    H3,(H,14,15)/t11-/m1/s1;
    BLHICXSRHDZESY-LLVKDONJSA-N    		 CCCCC[C@H](CCCCCN)OC(=O)O; CCCCC[C@H](CC
    CCCN)OC(O)=O; CCCCC[CH](CCCCCN)OC(O)=O;
    CCCCCC(CCCCCN)OC(O)=O; CCCCCC(CCCCCN)OC(
    =O)O    		 (6R)-1-aminoundecan-6-yl hydrogen carbonate
    9033
    7C3    		 1 C6 H11 N O3 InChI=1S/C6H11NO3/c7-4-2-
    1-3-5(8)6(9)10/h1-4,7H2,(
    H,9,10);
    GWENQMVPLJAMAE-UHFFFAOYSA-N    		 NCCCCC(=O)C(O)=O; C(CCN)CC(=O)C(=O)O 6-azanyl-2-oxidanylidene-hexanoic acid
    9034
    7C4
    CHEMBL414042    		 1 C57 H89 N7 O15 InChI=1S/C57H89N7O15/c1-1
    5-33(8)46-44(66)29-45(67)
    79-49(32(6)7)48(68)34(9)5
    0(69)58-39(26-30(2)3)54(7
    3)64-25-17-19-41(64)56(75
    )62(13)43(28-37-20-22-38(
    77-14)23-21-37)57(76)78-3
    6(11)47(52(71)59-46)60-51
    (70)42(27-31(4)5)61(12)55
    (74)40-18-16-24-63(40)53(
    72)35(10)65/h20-23,30-36,
    39-44,46-47,49,65-66H,15-
    19,24-29H2,1-14H3,(H,58,6
    9)(H,59,71)(H,60,70)/t33-
    ,34-,35-,36+,39-,40-,41-,
    42+,43-,44-,46+,47-,49-/m
    0/s1;
    KYHUYMLIVQFXRI-SJPGYWQQSA-N    		 CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O
    )[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O
    )N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(
    =O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(
    =O)[C@H](C)O)C)Cc4ccc(cc4)OC)C)CC(C)C)C)
    C(C)C)O; CC[CH](C)[CH]1NC(=O)[CH](NC(=O)
    [CH](CC(C)C)N(C)C(=O)[CH]2CCCN2C(=O)[CH]
    (C)O)[CH](C)OC(=O)[CH](Cc3ccc(OC)cc3)N(C
    )C(=O)[CH]4CCCN4C(=O)[CH](CC(C)C)NC(=O)[
    CH](C)C(=O)[CH](OC(=O)C[CH]1O)C(C)C; CC[
    C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](C
    C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)
    O)[C@@H](C)OC(=O)[C@H](Cc3ccc(OC)cc3)N(C
    )C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=
    O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C
    (C)C; CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(
    C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)N
    C(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O
    )C)Cc4ccc(cc4)OC)C)CC(C)C)C)C(C)C)O    		 (2~{S})-~{N}-[(2~{R})-1-[[(3~{S},6~{S},8~{S},12~{S},13~{R},16~{S},17~{R},20~{S},23~{S})-13-[(2~{S})-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-12-oxidanyl-2,5,7,10,15,19,22-heptakis(oxidanylidene)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{N}-methyl-1-[(2~{S})-2-oxidanylpropanoyl]pyrrolidine-2-carboxamide
    9035
    7C5
    ZINC000584905389    		 4 C17 H16 N10 O6 InChI=1S/C17H16N10O6/c18-
    11-7-13(22-3-21-11)27(4-2
    3-7)15-10(29)9(28)6(33-15
    )2-32-16(31)5-1-20-12-8(2
    4-5)14(30)26-17(19)25-12/
    h1,3-4,6,9-10,15,28-29H,2
    H2,(H2,18,21,22)(H3,19,20
    ,25,26,30)/t6-,9-,10-,15-
    /m1/s1;
    INIBCQZJBGQGDM-NCEGKOTBSA-N    		 NC=4Nc5ncc(C(OCC3C(O)C(C(n2cnc1c2ncnc1N)
    O3)O)=O)nc5C(N=4)=O; c1c(nc2c(n1)NC(=NC2
    =O)N)C(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3
    )n4cnc5c4ncnc5N)O)O; NC1=NC(=O)c2nc(cnc2
    N1)C(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc
    5c(N)ncnc45; NC1=NC(=O)c2nc(cnc2N1)C(=O)
    OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(
    N)ncnc45; c1c(nc2c(n1)NC(=NC2=O)N)C(=O)O
    CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O    		 5'-O-(2-amino-4-oxo-1,4-dihydropteridine-6-carbonyl)adenosine
    9036
    7C6
    CHEMBL4070615
    ZINC000584905410    		 40 C19 H19 N3 O5 S InChI=1S/C19H19N3O5S/c1-1
    1-18-14(13-8-20-6-5-15(13
    )21(2)19(18)23)9-22(11)28
    (24,25)12-3-4-16-17(7-12)
    27-10-26-16/h3-8,11,14,18
    H,9-10H2,1-2H3/t11-,14+,1
    8+/m0/s1;
    MXNQASHPCAMJHG-UCMVZMLTSA-N    		 CC3C2C(N(C)c1ccncc1C2CN3S(c4ccc5c(c4)OCO
    5)(=O)=O)=O; CC1C2C(CN1S(=O)(=O)c3ccc4c(
    c3)OCO4)c5cnccc5N(C2=O)C; C[C@H]1[C@@H]2
    [C@H](CN1[S](=O)(=O)c3ccc4OCOc4c3)c5cncc
    c5N(C)C2=O; C[C@H]1[C@@H]2[C@H](CN1S(=O)
    (=O)c3ccc4c(c3)OCO4)c5cnccc5N(C2=O)C; C[
    CH]1[CH]2[CH](CN1[S](=O)(=O)c3ccc4OCOc4c
    3)c5cnccc5N(C)C2=O    		 (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one
    9037
    7C7
    CHEMBL4776510
    ZINC000584905456    		 28 C32 H40 N4 O5 InChI=1S/C32H40N4O5/c1-4-
    36(5-2)30(38)20-27(34-29(
    37)19-18-23-12-7-6-8-13-2
    3)32(40)35-28(22-41-3)31(
    39)33-21-25-16-11-15-24-1
    4-9-10-17-26(24)25/h6-17,
    27-28H,4-5,18-22H2,1-3H3,
    (H,33,39)(H,34,37)(H,35,4
    0)/t27-,28-/m0/s1;
    VBXXQNRGFBZKES-NSOVKSMOSA-N    		 CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)
    N[CH](COC)C(=O)NCc2cccc3ccccc23; C(NC(C(
    =O)NC(C(=O)NCc1c2c(ccc1)cccc2)COC)CC(N(C
    C)CC)=O)(=O)CCc3ccccc3; CCN(CC)C(=O)C[C@
    @H](C(=O)N[C@@H](COC)C(=O)NCc1cccc2c1ccc
    c2)NC(=O)CCc3ccccc3; CCN(CC)C(=O)CC(C(=O
    )NC(COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3
    ccccc3; CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccc
    cc1)C(=O)N[C@@H](COC)C(=O)NCc2cccc3ccccc
    23    		 N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
    9038
    7C8
    CHEMBL4085570    		 1 C36 H54 Cl2 N2 O4 InChI=1S/C36H54Cl2N2O4/c1
    -23(5-4-12-39-13-15-40(16
    -14-39)34(43)44-22-24-17-
    26(37)21-27(38)18-24)29-6
    -7-30-33-31(9-11-36(29,30
    )3)35(2)10-8-28(41)19-25(
    35)20-32(33)42/h17-18,21,
    23,25,28-33,41-42H,4-16,1
    9-20,22H2,1-3H3/t23-,25+,
    28-,29-,30+,31+,32+,33+,3
    5+,36-/m1/s1;
    MXFWEMTZODLDTJ-IPVBVCFFSA-N    		 CC(CCCN1CCN(CC1)C(=O)OCc2cc(cc(c2)Cl)Cl)
    C3CCC4C3(CCC5C4C(CC6C5(CCC(C6)O)C)O)C; C
    [C@H](CCCN1CCN(CC1)C(=O)OCc2cc(cc(c2)Cl)
    Cl)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4[
    C@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)C; C
    [CH](CCCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c
    2)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)
    CC[C]6(C)[CH]5CC[C]34C; C[C@H](CCCN1CCN(
    CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)[C@H]3CC[C@H
    ]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@
    ]6(C)[C@H]5CC[C@]34C    		 [3,5-bis(chloranyl)phenyl]methyl 4-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentyl]piperazine-1-carboxylate
    9039
    7C9
    CHEMBL4085261
    ZINC000002043994    		 0 C4 H9 N O3 InChI=1S/C4H9NO3/c1-8-2-3
    (5)4(6)7/h3H,2,5H2,1H3,(H
    ,6,7)/t3-/m0/s1;
    KNTFCRCCPLEUQZ-VKHMYHEASA-N    		 COC[C@H](N)C(O)=O; COC[C@@H](C(=O)O)N; C
    OC[CH](N)C(O)=O; O(CC(N)C(=O)O)C; COCC(C
    (=O)O)N    		 O-methyl-L-serine
    9040
    7CA
    ZINC000014958362    		 1 C27 H32 O10 InChI=1S/C27H32O10/c1-12(
    2)5-10-16-17(28)11-18(29)
    19-21(31)26(37-27-23(33)2
    2(32)20(30)13(3)35-27)24(
    36-25(16)19)14-6-8-15(34-
    4)9-7-14/h6-9,11-13,20,22
    -23,27-30,32-33H,5,10H2,1
    -4H3/t13-,20-,22+,23+,27-
    /m0/s1;
    PFVZUXQCELCLBL-LVKFHIPRSA-N    		 COc1ccc(cc1)C2=C(O[C@@H]3O[C@@H](C)[C@H]
    (O)[C@@H](O)[C@H]3O)C(=O)c4c(O)cc(O)c(CC
    C(C)C)c4O2; CC1C(C(C(C(O1)OC2=C(Oc3c(c(c
    c(c3C2=O)O)O)CCC(C)C)c4ccc(cc4)OC)O)O)O;
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2
    =C(Oc3c(c(cc(c3C2=O)O)O)CCC(C)C)c4ccc(cc
    4)OC)O)O)O; O=C2C(OC1OC(C(O)C(O)C1O)C)=C
    (Oc3c(c(O)cc(O)c23)CCC(C)C)c4ccc(OC)cc4;
    COc1ccc(cc1)C2=C(O[CH]3O[CH](C)[CH](O)[
    CH](O)[CH]3O)C(=O)c4c(O)cc(O)c(CCC(C)C)c
    4O2    		 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE;
    ICARISID II
    9041
    7CB
    CHEMBL376726
    ZINC000028643174    		 1 C9 H8 N2 O2 S InChI=1S/C9H8N2O2S/c10-14
    (12,13)9-3-1-2-7-6-11-5-4
    -8(7)9/h1-6H,(H2,10,12,13
    );
    BFIWZEKPARJYJE-UHFFFAOYSA-N    		 c1cc2cnccc2c(c1)S(=O)(=O)N; N[S](=O)(=O)
    c1cccc2cnccc12    		 isoquinoline-5-sulfonamide
    9042
    7CC
    ZINC000258753870    		 0 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c1-3-1
    0(4-2)7(11)5-6(9)8(12)13/
    h6H,3-5,9H2,1-2H3,(H,12,1
    3)/t6-/m0/s1;
    OJVQWQDVWYYNQG-LURJTMIESA-N    		 CCN(CC)C(=O)C[C@H](N)C(O)=O; CCN(CC)C(=O
    )C[C@@H](C(=O)O)N; CCN(CC)C(=O)C[CH](N)C
    (O)=O; CCN(CC)C(=O)CC(C(=O)O)N; O=C(O)C(
    CC(N(CC)CC)=O)N    		 N,N-diethyl-L-asparagine
    9043
    7CD
    CHEMBL128633
    ZINC000001745892    		 0 C11 H11 N InChI=1S/C11H11N/c12-8-10
    -6-3-5-9-4-1-2-7-11(9)10/
    h1-7H,8,12H2;
    NVSYANRBXPURRQ-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2CN; NCc1cccc2ccccc12; c1
    ccc(c2c1cccc2)CN    		 1-(naphthalen-1-yl)methanamine
    9044
    7CE
    CHEMBL3109962
    ZINC000095921340    		 1 C17 H14 N4 O2 InChI=1S/C17H14N4O2/c1-22
    -15-5-3-2-4-12(15)21-17-7
    -13-11(8-19-17)6-14(20-13
    )16-9-18-10-23-16/h2-10,2
    0H,1H3,(H,19,21);
    OYEYZLGQJNQHMY-UHFFFAOYSA-N    		 n1cc(oc1)c4nc3c(cnc(Nc2ccccc2OC)c3)c4; C
    Oc1ccccc1Nc2cc3c(cc([nH]3)c4cnco4)cn2; C
    Oc1ccccc1Nc2cc3[nH]c(cc3cn2)c4ocnc4    		 N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
    9045
    7CF
    CHEMBL4062929    		 1 C36 H52 Cl2 N2 O5 InChI=1S/C36H52Cl2N2O5/c1
    -21(4-7-32(43)39-26-10-13
    -40(19-26)34(44)45-20-22-
    14-24(37)18-25(38)15-22)2
    8-5-6-29-33-30(9-12-36(28
    ,29)3)35(2)11-8-27(41)16-
    23(35)17-31(33)42/h14-15,
    18,21,23,26-31,33,41-42H,
    4-13,16-17,19-20H2,1-3H3,
    (H,39,43)/t21-,23+,26-,27
    -,28-,29+,30+,31+,33+,35+
    ,36-/m1/s1;
    ZEXNABOXYLWWLJ-WGEHOESMSA-N    		 C[C@H](CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc2cc
    (Cl)cc(Cl)c2)[C@H]3CC[C@H]4[C@@H]5[C@@H]
    (O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C
    @]34C; CC(CCC(=O)NC1CCN(C1)C(=O)OCc2cc(c
    c(c2)Cl)Cl)C3CCC4C3(CCC5C4C(CC6C5(CCC(C6
    )O)C)O)C; C[CH](CCC(=O)N[CH]1CCN(C1)C(=O
    )OCc2cc(Cl)cc(Cl)c2)[CH]3CC[CH]4[CH]5[CH
    ](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]34C
    ; C[C@H](CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc2
    cc(cc(c2)Cl)Cl)[C@H]3CC[C@@H]4[C@@]3(CC[
    C@H]5[C@H]4[C@H](C[C@H]6[C@@]5(CC[C@H](C
    6)O)C)O)C    		 [3,5-bis(chloranyl)phenyl]methyl (3~{R})-3-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pyrrolidine-1-carboxylate
    9046
    7CG
    ZINC000012552489    		 1 C16 H14 Br2 N2 O3 S InChI=1S/C16H14Br2N2O3S/c
    17-11-6-7-14(18)15(9-11)2
    4(22,23)19-12-3-1-4-13(10
    -12)20-8-2-5-16(20)21/h1,
    3-4,6-7,9-10,19H,2,5,8H2;
    NRKBTDDDQRBZAM-UHFFFAOYSA-N    		 Brc1ccc(Br)c(c1)[S](=O)(=O)Nc2cccc(c2)N3
    CCCC3=O; c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)
    c3cc(ccc3Br)Br; c3c(S(=O)(Nc1cc(ccc1)N2C
    CCC2=O)=O)c(Br)ccc3Br    		 2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
    9047
    7CH
    CHEMBL4597534    		 1 C11 H13 N4 O6 P InChI=1S/C11H13N4O6P/c12-
    9-5-1-2-15(10(5)14-4-13-9
    )11-7(16)8-6(20-11)3-19-2
    2(17,18)21-8/h1-2,4,6-8,1
    1,16H,3H2,(H,17,18)(H2,12
    ,13,14)/t6-,7-,8-,11-/m1/
    s1;
    LCYHXWIEMRESTK-KCGFPETGSA-N    		 c1cn(c2c1c(ncn2)N)C3C(C4C(O3)COP(=O)(O4)
    O)O; Nc1ncnc2n(ccc12)[CH]3O[CH]4CO[P](O)
    (=O)O[CH]4[CH]3O; O=P3(OCC4OC(n2c1ncnc(N
    )c1cc2)C(O)C4O3)O; Nc1ncnc2n(ccc12)[C@@H
    ]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O; c1
    cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@H]4[C@H]
    (O3)COP(=O)(O4)O)O    		 (2S,4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide;
    7-CH-cAMP
    9048
    7CI
    CHEMBL3799761    		 2 C12 H12 N4 O5 InChI=1S/C12H12N4O5/c13-1
    -5-2-16(10-7(5)11(20)15-4
    -14-10)12-9(19)8(18)6(3-1
    7)21-12/h2,4,6,8-9,12,17-
    19H,3H2,(H,14,15,20)/t6-,
    8-,9-,12-/m1/s1;
    SKDKFLFSBDYEDO-WOUKDFQISA-N    		 c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)C
    O)O)O)N=CNC2=O)C#N; OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2cc(C#N)c3C(=O)NC=Nc23; c1c
    (c2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O)C#N; O
    C[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3C(=
    O)NC=Nc23    		 7-cyano-7-deazainosine
    9049
    7CJ
    ZINC000005329468    		 1 C16 H15 F N2 O3 S InChI=1S/C16H15FN2O3S/c17
    -12-4-1-7-15(10-12)23(21,
    22)18-13-5-2-6-14(11-13)1
    9-9-3-8-16(19)20/h1-2,4-7
    ,10-11,18H,3,8-9H2;
    QCAZSKHGEORRCN-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3cccc(c3
    )F; Fc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C
    CCC3=O; C3CCN(c2cccc(NS(=O)(c1cccc(c1)F)
    =O)c2)C3=O    		 3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
    9050
    7CK
    DB07241
    ZINC000053682995    		 2 C21 H13 N3 O3 InChI=1S/C21H13N3O3/c25-2
    0-16-14-10-6-2-4-8-12(10)
    23-18(14)17-13(15(16)19(2
    4-20)21(26)27)9-5-1-3-7-1
    1(9)22-17/h1-8,22-25H,(H,
    26,27);
    LTOZELYBRTWMHC-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2
    )c([nH]c4C(=O)O)O; OC(=O)c1[nH]c(O)c2c3c
    ([nH]c4ccccc34)c5[nH]c6ccccc6c5c12; O=C(
    O)c5c4c1c6c(nc1c3c(c2ccccc2n3)c4c(O)n5)c
    ccc6    		 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole;
    7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5-CARBOXYLIC ACID
    9051
    7CL
    CHEMBL348039
    ZINC000001586303    		 2 C5 H11 Cl InChI=1S/C5H11Cl/c1-2-3-4
    -5-6/h2-5H2,1H3;
    SQCZQTSHSZLZIQ-UHFFFAOYSA-N    		 CCCCCCl; ClCCCCC 1-chloropentane
    9052
    7CM
    ZINC000007726741    		 1 C16 H14 Cl F N2 O3 S InChI=1S/C16H14ClFN2O3S/c
    17-14-10-13(6-7-15(14)18)
    24(22,23)19-11-3-1-4-12(9
    -11)20-8-2-5-16(20)21/h1,
    3-4,6-7,9-10,19H,2,5,8H2;
    QRYMHOGHQXOWLR-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3ccc(c(c
    3)Cl)F; Fc1ccc(cc1Cl)[S](=O)(=O)Nc2cccc(
    c2)N3CCCC3=O; c2c(NS(=O)(c1ccc(c(c1)Cl)F
    )=O)cccc2N3CCCC3=O    		 3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
    9053
    7CN    		 1 C16 H13 Br N2 O3 S InChI=1S/C16H13BrN2O3S/c1
    7-12-4-1-7-15(10-12)23(21
    ,22)18-13-5-2-6-14(11-13)
    19-9-3-8-16(19)20/h1-7,9-
    11,18H,8H2;
    DJIRSBLLCJUATA-UHFFFAOYSA-N    		 C3C(N(c2cccc(NS(=O)(=O)c1cccc(Br)c1)c2)C
    =C3)=O; Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c
    2)N3C=CCC3=O; c1cc(cc(c1)N2C=CCC2=O)NS(=
    O)(=O)c3cccc(c3)Br    		 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide
    9054
    7CO
    ZINC000007726750    		 1 C16 H14 F2 N2 O3 S InChI=1S/C16H14F2N2O3S/c1
    7-13-6-2-7-14(18)16(13)24
    (22,23)19-11-4-1-5-12(10-
    11)20-9-3-8-15(20)21/h1-2
    ,4-7,10,19H,3,8-9H2;
    URBCFGISMUKQSQ-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3c(cccc3
    F)F; Fc1cccc(F)c1[S](=O)(=O)Nc2cccc(c2)N
    3CCCC3=O; c2c(NS(=O)(c1c(F)cccc1F)=O)ccc
    c2N3CCCC3=O    		 2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
    9055
    7CP
    DB07242
    ZINC000024963803    		 2 C18 H18 Cl2 N4 O InChI=1S/C18H18Cl2N4O/c1-
    23-7-5-18(6-8-23)11(9-21)
    13-10-3-4-12(19)14(20)15(
    10)24(2)16(13)17(25)22-18
    /h3-4,11H,5-8H2,1-2H3,(H,
    22,25)/t11-/m1/s1;
    XGUIMGJMQKZRGM-LLVKDONJSA-N    		 CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4
    c3[CH]2C#N; Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)
    NC4(C3C#N)CCN(CC4)C; Cn1c2c(ccc(c2Cl)Cl)
    c3c1C(=O)NC4([C@@H]3C#N)CCN(CC4)C; N#CC4
    c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)C
    C3; CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)
    ccc4c3[C@H]2C#N    		 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
    9056
    7CQ    		 1 C17 H17 Br N2 O4 S InChI=1S/C17H17BrN2O4S/c1
    -24-15-8-7-12(18)10-16(15
    )25(22,23)19-13-4-2-5-14(
    11-13)20-9-3-6-17(20)21/h
    2,4-5,7-8,10-11,19H,3,6,9
    H2,1H3;
    MFUNXQNFKJCKOM-UHFFFAOYSA-N    		 COc1ccc(cc1S(=O)(=O)Nc2cccc(c2)N3CCCC3=O
    )Br; COc1ccc(Br)cc1[S](=O)(=O)Nc2cccc(c2
    )N3CCCC3=O; Brc1cc(c(OC)cc1)S(=O)(=O)Nc1
    cccc(c1)N1CCCC1=O    		 5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide
    9057
    7CR    		 1 C22 H23 Cl2 N3 O5 InChI=1S/C22H23Cl2N3O5/c2
    3-16-9-14(10-17(24)12-16)
    13-31-22(30)27-7-5-26(6-8
    -27)4-3-19(28)15-1-2-18-2
    0(11-15)32-21(29)25-18/h1
    -2,9-12,19,28H,3-8,13H2,(
    H,25,29)/t19-/m1/s1;
    JESONUJDGUUYLO-LJQANCHMSA-N    		 c1cc2c(cc1[C@@H](CCN3CCN(CC3)C(=O)OCc4cc
    (cc(c4)Cl)Cl)O)OC(=O)N2; O[CH](CCN1CCN(C
    C1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)O
    c4c3; O[C@H](CCN1CCN(CC1)C(=O)OCc2cc(Cl)
    cc(Cl)c2)c3ccc4NC(=O)Oc4c3; c1cc2c(cc1C(
    CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC
    (=O)N2    		 [3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
    9058
    7CS
    DB07243
    ZINC000100035308    		 1 C16 H19 N3 O2 InChI=1S/C16H19N3O2/c1-19
    -10-4-5-11(19)8-12(7-10)2
    1-16(20)14-9-18-15-13(14)
    3-2-6-17-15/h2-3,6,9-12H,
    4-5,7-8H2,1H3,(H,17,18)/t
    10-,11+,12+;
    WQGFCATXRXQKNB-GDNZZTSVSA-N    		 CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4n
    cccc34; O=C(OC2CC1N(C)C(CC1)C2)c4c3cccnc
    3nc4; CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[
    nH]c4c3cccn4; CN1[CH]2CC[CH]1CC(C2)OC(=O
    )c3c[nH]c4ncccc34; CN1C2CCC1CC(C2)OC(=O)
    c3c[nH]c4c3cccn4    		 (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE
    9059
    7CT
    ZINC000035587869    		 3 C10 H10 N2 O2 S InChI=1S/C10H10N2O2S/c1-1
    1-15(13,14)10-4-2-3-8-7-1
    2-6-5-9(8)10/h2-7,11H,1H3;
    NZGWDNMCXFHPJD-UHFFFAOYSA-N    		 CNS(=O)(=O)c1cccc2c1ccnc2; CN[S](=O)(=O)
    c1cccc2cnccc12    		 ~{N}-methylisoquinoline-5-sulfonamide
    9060
    7CU
    CHEMBL3951922
    ZINC000584905415    		 1 C16 H18 N6 O InChI=1S/C16H18N6O/c1-9(1
    7)7-19-13-8-20-15(16(18)2
    3)14(22-13)12-6-10-4-2-3-
    5-11(10)21-12/h2-6,8-9,21
    H,7,17H2,1H3,(H2,18,23)(H
    ,19,22)/t9-/m0/s1;
    NYYIGJQYEWZYJP-VIFPVBQESA-N    		 C[C@@H](CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(
    =O)N)N; C[CH](N)CNc1cnc(C(N)=O)c(n1)c2[n
    H]c3ccccc3c2; C[C@H](N)CNc1cnc(C(N)=O)c(
    n1)c2[nH]c3ccccc3c2; c1(ncc(nc1c2cc3c(n2
    )cccc3)NCC(C)N)C(=O)N; CC(CNc1cnc(c(n1)c
    2cc3ccccc3[nH]2)C(=O)N)N    		 5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide
    9061
    7CV    		 1 C8 H16 O5 InChI=1S/C8H16O5/c1-4-5(9
    )6(11-2)7(12-3)8(10)13-4/
    h4-10H,1-3H3/t4-,5-,6+,7+
    ,8+/m0/s1;
    SXWBIRCAXZNEGK-TVNFTVLESA-N    		 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC
    )OC)O; C1(O)C(OC)C(C(C(O1)C)O)OC; CC1C(C
    (C(C(O1)O)OC)OC)O; CO[CH]1[CH](O)O[CH](C
    )[CH](O)[CH]1OC; CO[C@H]1[C@H](O)O[C@@H]
    (C)[C@H](O)[C@H]1OC    		 6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranose;
    6-deoxy-2,3-di-O-methyl-alpha-L-mannose;
    6-deoxy-2,3-di-O-methyl-L-mannose;
    6-deoxy-2,3-di-O-methyl-mannose
    9062
    7CW
    CHEMBL4105619    		 1 C34 H50 Cl2 N2 O5 InChI=1S/C34H50Cl2N2O5/c1
    -20(4-7-30(41)37-12-13-38
    -32(42)43-19-21-14-23(35)
    18-24(36)15-21)26-5-6-27-
    31-28(9-11-34(26,27)3)33(
    2)10-8-25(39)16-22(33)17-
    29(31)40/h14-15,18,20,22,
    25-29,31,39-40H,4-13,16-1
    7,19H2,1-3H3,(H,37,41)(H,
    38,42)/t20-,22+,25-,26-,2
    7+,28+,29+,31+,33+,34-/m1
    /s1;
    RGSSNYYHNQIMAB-ZSCMZCBDSA-N    		 C[C@H](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c
    1)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5
    C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C; C[C@
    H](CCC(=O)NCCNC(=O)OCc1cc(cc(c1)Cl)Cl)[C
    @H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](
    C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C; C[CH](
    CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[CH]2
    CC[CH]3[CH]4[CH](O)C[CH]5C[CH](O)CC[C]5(
    C)[CH]4CC[C]23C; CC(CCC(=O)NCCNC(=O)OCc1
    cc(cc(c1)Cl)Cl)C2CCC3C2(CCC4C3C(CC5C4(CC
    C(C5)O)C)O)C    		 [3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]carbamate
    9063
    7CY
    CHEMBL49935
    ZINC000003832327    		 4 C11 H15 N5 O3 InChI=1S/C11H15N5O3/c12-1
    0-7-11(14-3-13-10)16(4-15
    -7)6-1-5(2-17)8(18)9(6)19
    /h3-6,8-9,17-19H,1-2H2,(H
    2,12,13,14)/t5-,6-,8-,9+/
    m1/s1;
    UGRNVLGKAGREKS-GCXDCGAKSA-N    		 n1cnc2c(c1N)ncn2C3C(O)C(C(C3)CO)O; Nc1nc
    nc2n(cnc12)[CH]3C[CH](CO)[CH](O)[CH]3O;
    c1nc(c2c(n1)n(cn2)C3CC(C(C3O)O)CO)N; c1n
    c(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H]([C@H
    ]3O)O)CO)N; Nc1ncnc2n(cnc12)[C@@H]3C[C@H
    ](CO)[C@@H](O)[C@H]3O    		 (1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol;
    Aristeromycin
    9064
    7CZ
    ZINC000039246590    		 2 C7 H6 O S InChI=1S/C7H6OS/c8-6-4-2-
    1-3-5-7(6)9/h1-5H,(H,8,9);
    DNBQDZRBEGFUEA-UHFFFAOYSA-N    		 OC1=CC=CC=CC1=S; C1=CC=C(C(=S)C=C1)O; S=
    C1C=CC=CC=C1O    		 2-hydroxycyclohepta-2,4,6-triene-1-thione
    9065
    7D0
    ZINC000584905418    		 1 C14 H16 F2 O5 InChI=1S/C14H16F2O5/c15-6
    -1-7(16)3-8(2-6)21-12-9-4
    -14(9,5-17)13(20)11(19)10
    (12)18/h1-3,9-13,17-20H,4
    -5H2/t9-,10-,11-,12+,13-,
    14+/m1/s1;
    OELVGHAKNLUBRS-HUXGKSLCSA-N    		 OC[C]12C[CH]1[CH](Oc3cc(F)cc(F)c3)[CH](O
    )[CH](O)[CH]2O; OC[C@@]12C[C@@H]1[C@H](O
    c3cc(F)cc(F)c3)[C@H](O)[C@@H](O)[C@H]2O;
    c1c(cc(cc1F)F)OC2C3CC3(C(C(C2O)O)O)CO;
    c1c(cc(cc1F)F)O[C@H]2[C@H]3C[C@]3([C@@H]
    ([C@@H]([C@H]2O)O)O)CO    		 (1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-5-[3,5-bis(fluoranyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4-triol
    9066
    7D1    		 2 C6 H12 O4 InChI=1S/C6H12O4/c7-3-5-6
    (9)4(8)1-2-10-5/h4-9H,1-3
    H2/t4-,5-,6+/m1/s1;
    QFHKFGOUFKUPNX-PBXRRBTRSA-N    		 C1CO[C@@H]([C@H]([C@@H]1O)O)CO; OC[C@H]1
    OCC[C@@H](O)[C@@H]1O; OC[CH]1OCC[CH](O)[
    CH]1O; C1COC(C(C1O)O)CO    		 1,5-anhydro-2-deoxy-D-arabino-hexitol;
    (2~{R},3~{S},4~{R})-2-(hydroxymethyl)oxane-3,4-diol;
    1,2-dideoxy-D-mannopyranose
    9067
    7D2
    ZINC000584905452    		 1 C8 H14 O5 InChI=1S/C8H14O5/c9-2-8-1
    -3(8)4(10)5(11)6(12)7(8)1
    3/h3-7,9-13H,1-2H2/t3-,4+
    ,5+,6-,7-,8+/m1/s1;
    ULOOKVKTDMQWTG-JMELQFKFSA-N    		 C1[C@H]2[C@@]1([C@@H]([C@@H]([C@H]([C@H]
    2O)O)O)O)CO; OC[C@@]12C[C@@H]1[C@H](O)[C
    @H](O)[C@@H](O)[C@H]2O; OC[C]12C[CH]1[CH
    ](O)[CH](O)[CH](O)[CH]2O; C1C2C1(C(C(C(C
    2O)O)O)O)CO    		 (1~{R},2~{S},3~{S},4~{S},5~{S},6~{S})-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4,5-tetrol
    9068
    7D3
    ZINC000584905378    		 1 C10 H15 N5 O9 P2 InChI=1S/C10H15N5O9P2/c11
    -8-7-9(13-3-12-8)15(4-14-
    7)10-5(1-16)6(23-10)2-22-
    26(20,21)24-25(17,18)19/h
    3-6,10,16H,1-2H2,(H,20,21
    )(H2,11,12,13)(H2,17,18,1
    9)/t5-,6-,10-/m1/s1;
    HJOFGDMHIXEUNX-OXOINMOOSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(O)=O)[C@H]3CO; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)OP(=O
    )(O)O)CO)N; Nc1ncnc2n(cnc12)[CH]3O[CH](C
    O[P](O)(=O)O[P](O)(O)=O)[CH]3CO; c1nc(c2
    c(n1)n(cn2)C3C(C(O3)COP(OP(O)(=O)O)(O)=O
    )CO)N; c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(=O
    )(O)OP(=O)(O)O)CO)N    		 [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl trihydrogen diphosphate;
    oxetanocin A diphosphate
    9069
    7D4
    ZINC000031998124    		 1 C10 H16 N5 O12 P3 InChI=1S/C10H16N5O12P3/c1
    1-8-7-9(13-3-12-8)15(4-14
    -7)10-5(1-16)6(25-10)2-24
    -29(20,21)27-30(22,23)26-
    28(17,18)19/h3-6,10,16H,1
    -2H2,(H,20,21)(H,22,23)(H
    2,11,12,13)(H2,17,18,19)/
    t5-,6-,10-/m1/s1;
    QPXUYEBFFPGHRP-OXOINMOOSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)
    COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO)N; c1nc
    (c2c(n1)n(cn2)C3C(C(O3)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)O)CO)N; Nc1ncnc2n(cnc12)[CH]3
    O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=
    O)[CH]3CO; Nc1ncnc2n(cnc12)[C@@H]3O[C@H]
    (CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@
    H]3CO    		 [[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    oxetanocin A triphosphate
    9070
    7D5
    ZINC000003917949    		 1 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    8-7-9(13-3-12-8)15(4-14-7
    )10-5(1-16)6(21-10)2-20-2
    2(17,18)19/h3-6,10,16H,1-
    2H2,(H2,11,12,13)(H2,17,1
    8,19)/t5-,6-,10-/m1/s1;
    YHDKOVKCJODYNM-OXOINMOOSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(=O)(O)O)C
    O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H
    ](O3)COP(=O)(O)O)CO)N; Nc1ncnc2n(cnc12)[
    CH]3O[CH](CO[P](O)(O)=O)[CH]3CO; Nc1ncnc
    2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@
    H]3CO; c1nc(c2c(n1)n(cn2)C3C(C(COP(O)(=O
    )O)O3)CO)N    		 [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate;
    oxetanocin A monophosphate
    9071
    7D6
    CHEMBL1921976
    DB12066
    ZINC000003943521    		 2 C18 H17 N3 O2 InChI=1S/C18H17N3O2/c1-19
    -17(22)14-3-2-13-9-15(5-4
    -12(13)8-14)18(23)6-7-21-
    11-20-10-16(18)21/h2-5,8-
    11,23H,6-7H2,1H3,(H,19,22
    )/t18-/m0/s1;
    OZPFIJIOIVJZMN-SFHVURJKSA-N    		 CNC(=O)c1ccc2cc(ccc2c1)[C@]3(CCn4c3cnc4)
    O; CNC(=O)c1ccc2cc(ccc2c1)[C]3(O)CCn4cnc
    c34; c2c1c(ccc(C(NC)=O)c1)cc(c2)C4(CCn3c
    4cnc3)O; CNC(=O)c1ccc2cc(ccc2c1)C3(CCn4c
    3cnc4)O; CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(O
    )CCn4cncc34    		 (S)-orteronel;
    6-[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
    9072
    7D7
    CHEMBL116430    		 1 C10 H13 N5 O3 InChI=1S/C10H13N5O3/c11-8
    -7-9(13-3-12-8)15(4-14-7)
    10-5(1-16)6(2-17)18-10/h3
    -6,10,16-17H,1-2H2,(H2,11
    ,12,13)/t5-,6-,10-/m1/s1;
    LMJVXGOFWKVXAW-OXOINMOOSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)
    CO)CO)N; c1nc(c2c(n1)n(cn2)C3C(C(O3)CO)C
    O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]3
    CO; O1C(C(C1CO)CO)n2c3c(nc2)c(N)ncn3; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]3CO    		 [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol;
    OXETANOCIN
    9073
    7D8
    ZINC000584905431    		 1 C8 H13 F O3 InChI=1S/C8H13FO3/c9-5-1-
    4-2-8(4,3-10)7(12)6(5)11/
    h4-7,10-12H,1-3H2/t4-,5-,
    6+,7+,8-/m0/s1;
    QSRAFSPBHBMPLO-TXXZRHAASA-N    		 C1C2CC2(C(C(C1F)O)O)CO; C1[C@H]2C[C@]2([
    C@@H]([C@@H]([C@H]1F)O)O)CO; OC[C]12C[CH
    ]1C[CH](F)[CH](O)[CH]2O; OC[C@@]12C[C@@H
    ]1C[C@H](F)[C@@H](O)[C@H]2O    		 (1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol
    9074
    7D9
    ZINC000584905445    		 3 C22 H31 N4 O12 P S InChI=1S/C22H31N4O12PS/c1
    -9-5-11-16-15(10(9)2)22(3
    ,4)6-14(40(35,36)37)26(16
    )17-19(23-21(31)24-20(17)
    30)25(11)7-12(27)18(29)13
    (28)8-38-39(32,33)34/h5,1
    2-14,18,27-29H,6-8H2,1-4H
    3,(H2,32,33,34)(H,35,36,3
    7)(H2,23,24,30,31)/t12-,1
    3+,14+,18-/m0/s1;
    TZDQUUMSMXVHAK-LWGWVAHUSA-N    		 Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=
    O)(O)O)O)O)O)NC(=O)NC4=O)S(=O)(=O)O)(C)C
    ; Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H
    ]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)
    NC4=O)S(=O)(=O)O)(C)C; Cc1cc2N(C[CH](O)[
    CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](C
    C(C)(C)c(c1C)c24)[S](O)(=O)=O)C(=O)NC(=O
    )N3; Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO
    [P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)
    c24)[S](O)(=O)=O)C(=O)NC(=O)N3
    9075
    7DA
    ZINC000038580989    		 0 C11 H15 N4 O6 P InChI=1S/C11H15N4O6P/c12-
    10-6-1-2-15(11(6)14-5-13-
    10)9-3-7(16)8(21-9)4-20-2
    2(17,18)19/h1-2,5,7-9,16H
    ,3-4H2,(H2,12,13,14)(H2,1
    7,18,19)/t7-,8+,9+/m0/s1;
    JNMXDKIIPORENX-DJLDLDEBSA-N    		 c1cn(c2c1c(ncn2)N)C3CC(C(O3)COP(=O)(O)O)
    O; Nc1ncnc2n(ccc12)[CH]3C[CH](O)[CH](CO[
    P](O)(O)=O)O3; Nc1ncnc2n(ccc12)[C@H]3C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O3; c1cn(c2c1
    c(ncn2)N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(
    O)O)O; O=P(O)(O)OCC3OC(n2ccc1c(ncnc12)N)
    CC3O    		 7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
    9076
    7DB    		 5 C32 H46 N6 O15 InChI=1S/C32H46N6O15/c1-1
    5(41)34-24-19(42)11-32(31
    (50)51,53-29(24)25(45)20(
    43)13-39)38-12-17(36-37-3
    8)10-18(35-23(44)9-16-5-3
    -2-4-6-16)30(49)33-8-7-21
    -26(46)28(48)27(47)22(14-
    40)52-21/h2-6,12,18-22,24
    -29,39-40,42-43,45-48H,7-
    11,13-14H2,1H3,(H,33,49)(
    H,34,41)(H,35,44)(H,50,51
    )/t18-,19-,20+,21-,22+,24
    +,25+,26-,27-,28+,29+,32+
    /m0/s1;
    VJJPXKHAIAQVCK-WZAWTCGUSA-N    		 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]
    ([C@@H](CO)O)O)(C(=O)O)n2cc(nn2)C[C@@H](
    C(=O)NCC[C@H]3[C@@H]([C@H]([C@H]([C@H](O
    3)CO)O)O)O)NC(=O)Cc4ccccc4)O; CC(=O)NC1C
    (CC(OC1C(C(CO)O)O)(C(=O)O)n2cc(nn2)CC(C(
    =O)NCCC3C(C(C(C(O3)CO)O)O)O)NC(=O)Cc4ccc
    cc4)O; CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH
    ](O)[CH](O)CO)(n2cc(C[CH](NC(=O)Cc3ccccc
    3)C(=O)NCC[CH]4O[CH](CO)[CH](O)[CH](O)[C
    H]4O)nn2)C(O)=O; CC(=O)N[C@@H]1[C@@H](O)
    C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(C[
    C@H](NC(=O)Cc3ccccc3)C(=O)NCC[C@@H]4O[C@
    H](CO)[C@H](O)[C@H](O)[C@H]4O)nn2)C(O)=O    		 (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{S})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
    9077
    7DC    		 1 C34 H49 N11 O7 InChI=1S/C34H49N11O7/c1-1
    9(2)28(18-47)43-31(50)23-
    9-13-25(14-10-23)45-44-24
    -11-7-22(8-12-24)16-39-29
    (48)20(3)41-33(52)27(6-5-
    15-38-34(36)37)42-30(49)2
    1(4)40-32(51)26(35)17-46/
    h7-14,18-21,26-28,46H,5-6
    ,15-17,35H2,1-4H3,(H,39,4
    8)(H,40,51)(H,41,52)(H,42
    ,49)(H,43,50)(H4,36,37,38
    )/b45-44+/t20-,21-,26-,27
    -,28+/m0/s1;
    ZYZPAXPFTDDNJW-KERJXBJTSA-N    		 [H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](C)C(
    =O)NCc1ccc(cc1)/N=N/c2ccc(cc2)C(=O)N[C@H
    ](C=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO
    )N; CC(C)[C@H](NC(=O)c1ccc(cc1)N=Nc2ccc(
    CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC
    (=O)[C@H](C)NC(=O)[C@@H](N)CO)cc2)C=O; C
    C(C)[CH](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O
    )[CH](C)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH]
    (C)NC(=O)[CH](N)CO)cc2)C=O; CC(C)C(C=O)N
    C(=O)c1ccc(cc1)N=Nc2ccc(cc2)CNC(=O)C(C)N
    C(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)N
    9078
    7DD    		 2 C11 H16 N4 O10 P2 InChI=1S/C11H16N4O10P2/c1
    2-9-5-1-2-15(10(5)14-4-13
    -9)11-8(17)7(16)6(24-11)3
    -23-27(21,22)25-26(18,19)
    20/h1-2,4,6-8,11,16-17H,3
    H2,(H,21,22)(H2,12,13,14)
    (H2,18,19,20)/t6-,7-,8-,1
    1-/m1/s1;
    NCKAOCPROMQFJK-KCGFPETGSA-N    		 c1cn(c2c1c(ncn2)N)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)O)O)O; c1cn(c2c1c(ncn2)N)[C@H]3[
    C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O
    )O)O)O; Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO
    [P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O;
    Nc1ncnc2n(ccc12)[CH]3O[CH](CO[P](O)(=O)
    O[P](O)(O)=O)[CH](O)[CH]3O    		 7-deazaadenosine-5'-diphosphate
    9079
    7DE
    CHEMBL1230564
    DB01959
    ZINC000000027048    		 4 C14 H15 N3 O4 InChI=1S/C14H15N3O4/c1-4-
    21-14(18)13-9(2)15-16(10(
    13)3)11-6-5-7-12(8-11)17(
    19)20/h5-8H,4H2,1-3H3;
    MSYGAHOHLUJIKV-UHFFFAOYSA-N    		 CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-]
    )=O; CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=
    O)[O-])C; [O-][N+](=O)c1cccc(c1)n2nc(c(c
    2C)C(=O)OCC)C    		 3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
    9080
    7DF
    ZINC000584905366    		 1 C15 H20 O5 InChI=1S/C15H20O5/c1-13(2
    )4-8-3-9(11(16)17)10-5-19
    -12(18)15(7-20-15)14(8,10
    )6-13/h8-10H,3-7H2,1-2H3,
    (H,16,17)/t8-,9-,10+,14-,
    15-/m1/s1;
    FLEPJXXPLHDGAH-XKSWNSKZSA-N    		 CC1(CC2CC(C3C2(C1)C4(CO4)C(=O)OC3)C(=O)O
    )C; C1C4C3(CC1(C)C)C2(OC2)C(=O)OCC3C(C(O
    )=O)C4; CC1(C[C@H]2C[C@H]([C@H]3[C@]2(C1
    )[C@@]4(CO4)C(=O)OC3)C(=O)O)C; CC1(C)C[C
    H]2C[CH]([CH]3COC(=O)[C]4(CO4)[C]23C1)C(
    O)=O; CC1(C)C[C@H]2C[C@H]([C@@H]3COC(=O)
    [C@]4(CO4)[C@]23C1)C(O)=O    		 Dihydropentalenolactone F;
    (2R,4a'R,7a'R,9'R,9a'S)-6',6'-dimethyl-3'-oxooctahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid
    9081
    7DG
    CHEMBL219544
    DB02245
    ZINC000018187616    		 2 C6 H6 N4 O InChI=1S/C6H6N4O/c7-6-9-4
    -3(1-2-8-4)5(11)10-6/h2H,
    1H2,(H3,7,9,10,11);
    LOSIULRWFAEMFL-UHFFFAOYSA-N    		 C1C=NC2=C1C(=O)NC(=N2)N; O=C2C1=C(N=CC1)
    N=C(N2)N; NC1=NC2=C(CC=N2)C(=O)N1    		 7-DEAZAGUANINE
    9082
    7DH    		 8 C5 H6 O4 InChI=1S/C5H6O4/c6-3-1-2-
    4(7)5(8)9/h1-2,6H,3H2,(H,
    8,9)/b2-1+;
    NQCOHZOKLYGXBP-OWOJBTEDSA-N    		 OCC=CC(=O)C(O)=O; C(O)\C=C\C(C(=O)O)=O;
    C(C=CC(=O)C(=O)O)O; OC\C=C\C(=O)C(O)=O    		 (3E)-5-hydroxy-2-oxopent-3-enoic acid
    9083
    7DI    		 0 C23 H36 F3 N5 O4 InChI=1S/C23H36F3N5O4/c1-
    7-28-14(32)9-8-12(10-27)2
    9-18(33)16-15-13(22(15,5)
    6)11-31(16)19(34)17(21(2,
    3)4)30-20(35)23(24,25)26/
    h10,12-13,15-17,27H,7-9,1
    1H2,1-6H3,(H,28,32)(H,29,
    33)(H,30,35)/b27-10+/t12-
    ,13-,15-,16-,17+/m0/s1;
    WEYZEMSNNHTEGV-GCHMPGTISA-N    		 CCNC(=O)CC[CH](NC(=O)[CH]1[CH]2[CH](CN1C
    (=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)
    C=N; CCNC(=O)CCC(C=N)NC(=O)C1C2C(C2(C)C)
    CN1C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F; CCNC(
    =O)CC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1
    C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C
    )C)C=N; [H]/N=C/[C@H](CCC(=O)NCC)NC(=O)[
    C@@H]1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H]
    (C(C)(C)C)NC(=O)C(F)(F)F    		 PF-07321332, bound form
    9084
    7DJ
    ZINC000584905381    		 4 C18 H18 F4 N6 O3 InChI=1S/C18H18F4N6O3/c1-
    18(31,7-29)6-25-17(30)11-
    5-24-16-10(23-2)4-12(27-2
    8(11)16)26-15-13(21)8(19)
    3-9(20)14(15)22/h3-5,23,2
    9,31H,6-7H2,1-2H3,(H,25,3
    0)(H,26,27)/t18-/m1/s1;
    HNSFAKGAIZARCR-GOSISDBHSA-N    		 c1(c(c(F)c(cc1F)F)Nc2cc(c3n(n2)c(cn3)C(N
    CC(C)(O)CO)=O)NC)F; CNc1cc(Nc2c(F)c(F)cc
    (F)c2F)nn3c(cnc13)C(=O)NC[C](C)(O)CO; C[
    C@@](CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c
    3F)F)F)F)(CO)O; CC(CNC(=O)c1cnc2n1nc(cc2
    NC)Nc3c(c(cc(c3F)F)F)F)(CO)O; CNc1cc(Nc2
    c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C@@]
    (C)(O)CO    		 N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
    9085
    7DK
    CHEMBL4090854
    ZINC000114226359    		 1 C28 H28 Cl N9 O4 InChI=1S/C28H28ClN9O4/c1-
    42-28(41)32-19-9-10-20-22
    (14-19)34-25(39)6-4-2-3-5
    -21(27-30-15-23(20)35-27)
    33-26(40)12-7-17-13-18(29
    )8-11-24(17)38-16-31-36-3
    7-38/h7-16,21H,2-6H2,1H3,
    (H,30,35)(H,32,41)(H,33,4
    0)(H,34,39)/b12-7+/t21-/m
    0/s1;
    VWVJGQUMBHIISP-SQEWALACSA-N    		 COC(=O)Nc1ccc2c(NC(=O)CCCCC[C@H](NC(=O)/
    C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1;
    COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCCC(c3[nH]c
    c2n3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl; COC(=
    O)Nc1ccc-2c(c1)NC(=O)CCCCC[C@@H](c3[nH]c
    c2n3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl; [C@
    H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(C
    CCCC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5; COC(=O
    )Nc1ccc2c(NC(=O)CCCCC[CH](NC(=O)C=Cc3cc(
    Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1    		 METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE;
    methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azen o)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
    9086
    7DL
    CHEMBL4072590
    ZINC000114227691    		 1 C29 H30 Cl2 N8 O3 InChI=1S/C29H30Cl2N8O3/c1
    -42-29(41)33-21-11-12-22-
    18(16-21)7-5-3-2-4-6-8-23
    (28-35-26(22)27(31)36-28)
    34-25(40)14-9-19-15-20(30
    )10-13-24(19)39-17-32-37-
    38-39/h9-17,23H,2-8H2,1H3
    ,(H,33,41)(H,34,40)(H,35,
    36)/b14-9+/t23-/m0/s1;
    OFZZWFXXZYRSIS-PZVJUEDKSA-N    		 COC(=O)Nc1ccc-2c(c1)CCCCCCCC(c3[nH]c(c2n
    3)Cl)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl; COC(=
    O)Nc1ccc2c(CCCCCCC[C@H](NC(=O)/C=C/c3cc(
    Cl)ccc3n4cnnn4)c5[nH]c(Cl)c2n5)c1; C(=O)
    ([C@H]=Cc1cc(Cl)ccc1n2nnnc2)NC4c5nc(c3cc
    c(NC(OC)=O)cc3CCCCCCC4)c(Cl)n5; COC(=O)N
    c1ccc-2c(c1)CCCCCCC[C@@H](c3[nH]c(c2n3)C
    l)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl; COC(=O
    )Nc1ccc2c(CCCCCCC[CH](NC(=O)C=Cc3cc(Cl)c
    cc3n4cnnn4)c5[nH]c(Cl)c2n5)c1    		 ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE;
    methyl [(5S)-2-chloro-5-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-5,6,7,8,9,10,11,12-octahydro-3H-1,4-(azeno)-3-benzazacyclotetradecin-14-yl]carbamate
    9087
    7DM
    ZINC000117768082    		 0 C10 H7 N O4 InChI=1S/C10H7NO4/c12-8-4
    -9(13)11-7-2-1-5(10(14)15
    )3-6(7)8/h1-4H,(H,14,15)(
    H2,11,12,13);
    RPPMJWDFCWLZHA-UHFFFAOYSA-N    		 O=C(O)c2ccc1c(C(O)=CC(=O)N1)c2; c1cc2c(c
    c1C(=O)O)C(=CC(=O)N2)O; OC(=O)c1ccc2NC(=
    O)C=C(O)c2c1    		 4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxylic acid
    9088
    7DN
    CHEMBL4101413
    ZINC000584905411    		 1 C30 H35 N3 O3 InChI=1S/C30H35N3O3/c1-20
    -6-4-9-23-14-15-27(32-28(
    20)23)33-18-16-24(17-19-3
    3)29(34)31-26-11-5-8-22(2
    6)13-12-21-7-2-3-10-25(21
    )30(35)36/h2-4,6-7,9-10,1
    4-15,22,24,26H,5,8,11-13,
    16-19H2,1H3,(H,31,34)(H,3
    5,36)/t22-,26-/m0/s1;
    NLKZRAQTODORFW-NVQXNPDNSA-N    		 Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[C@H]4C
    CC[C@H]4CCc5ccccc5C(O)=O; Cc1cccc2c1nc(c
    c2)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5cc
    ccc5C(=O)O; OC(=O)c5c(CCC4C(NC(C3CCN(c1c
    cc2c(n1)c(ccc2)C)CC3)=O)CCC4)cccc5; Cc1c
    ccc2c1nc(cc2)N3CCC(CC3)C(=O)NC4CCCC4CCc5
    ccccc5C(=O)O; Cc1cccc2ccc(nc12)N3CCC(CC3
    )C(=O)N[CH]4CCC[CH]4CCc5ccccc5C(O)=O    		 2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid
    9089
    7DP
    CHEMBL137743
    ZINC000000402700    		 2 C10 H13 N O3 InChI=1S/C10H13NO3/c1-7(1
    2)11-5-4-8-2-3-9(13)10(14
    )6-8/h2-3,6,13-14H,4-5H2,
    1H3,(H,11,12);
    OFSAJYZMIPNPHE-UHFFFAOYSA-N    		 CC(=O)NCCc1ccc(c(c1)O)O; CC(=O)NCCc1ccc(
    O)c(O)c1    		 ~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide;
    N-acetyldopamine
    9090
    7DQ
    CHEMBL5077276    		 1 C20 H23 N5 O InChI=1S/C20H23N5O/c1-15(
    2)17-5-3-16(4-6-17)13-20(
    26)25-11-9-24(10-12-25)19
    -8-7-18(14-21)22-23-19/h3
    -8,15H,9-13H2,1-2H3;
    LGWDVWIZDPGCFG-UHFFFAOYSA-N    		 CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N
    )cc1; CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3c
    cc(nn3)C#N; c3(ccc(N2CCN(C(Cc1ccc(cc1)C(
    C)C)=O)CC2)nn3)C#N    		 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
    9091
    7DR
    CHEMBL1270633    		 2 C22 H22 N4 O InChI=1S/C22H22N4O/c1-3-2
    0-19(21(23)26-22(24)25-20
    )11-7-8-15-12-17(14-18(13
    -15)27-2)16-9-5-4-6-10-16
    /h4-6,9-10,12-14H,3,8H2,1
    -2H3,(H4,23,24,25,26);
    QKLZHVMWTSBUFL-UHFFFAOYSA-N    		 n3c(c(C#CCc2cc(c1ccccc1)cc(OC)c2)c(nc3N)
    N)CC; CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)
    c3ccccc3; CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(
    c2)OC)c3ccccc3    		 6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
    9092
    7DS
    CHEMBL4071545
    ZINC000114226607    		 1 C28 H26 Cl N9 O4 InChI=1S/C28H26ClN9O4/c1-
    42-28(41)32-19-9-10-20-22
    (14-19)34-25(39)6-4-2-3-5
    -21(27-30-15-23(20)35-27)
    33-26(40)12-7-17-13-18(29
    )8-11-24(17)38-16-31-36-3
    7-38/h2-3,7-16,21H,4-6H2,
    1H3,(H,30,35)(H,32,41)(H,
    33,40)(H,34,39)/b3-2+,12-
    7+/t21-/m0/s1;
    LCHKINZSWVDWJQ-XYWZPVONSA-N    		 COC(=O)Nc1ccc-2c(c1)NC(=O)CCC=CCC(c3[nH]
    cc2n3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl; COC(
    =O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](NC(=O)/C
    =C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1; [
    C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC
    (CCC=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5; COC
    (=O)Nc1ccc-2c(c1)NC(=O)CC/C=C/C[C@@H](c3
    [nH]cc2n3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
    ; COC(=O)Nc1ccc2c(NC(=O)CCC=CC[CH](NC(=O
    )C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1    		 METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, 7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE;
    methyl [(5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno )-1,10-benzodiazacyclotetradecin-15-yl]carbamate
    9093
    7DT
    CHEMBL1160556
    ZINC000013523832    		 2 C11 H17 N4 O13 P3 InChI=1S/C11H17N4O13P3/c1
    2-9-5-1-2-15(10(5)14-4-13
    -9)11-8(17)7(16)6(26-11)3
    -25-30(21,22)28-31(23,24)
    27-29(18,19)20/h1-2,4,6-8
    ,11,16-17H,3H2,(H,21,22)(
    H,23,24)(H2,12,13,14)(H2,
    18,19,20)/t6-,7-,8-,11-/m
    1/s1;
    GVVRDIINMFAFEO-KCGFPETGSA-N    		 Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]
    3O; c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
    )O)O; c1cn(c2c1c(ncn2)N)C3C(C(C(O3)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O)O; Nc1ncnc2n(
    ccc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)[CH](O)[CH]3O    		 7-deazaadenosine-5'-triphosphate
    9094
    7DU    		 1 C29 H42 N10 O6 InChI=1S/C29H42N10O6/c1-1
    7(25(42)34-14-19-5-9-21(1
    0-6-19)38-39-22-11-7-20(1
    5-40)8-12-22)36-28(45)24(
    4-3-13-33-29(31)32)37-26(
    43)18(2)35-27(44)23(30)16
    -41/h5-12,17-18,23-24,40-
    41H,3-4,13-16,30H2,1-2H3,
    (H,34,42)(H,35,44)(H,36,4
    5)(H,37,43)(H4,31,32,33)/
    b39-38+/t17-,18-,23-,24-/
    m0/s1;
    RPZSYSCUIBAZSW-SSRLOPQKSA-N    		 [H]/N=C(/N)\NCCC[C@@H](C(=O)N[C@@H](C)C(
    =O)NCc1ccc(cc1)/N=N/c2ccc(cc2)CO)NC(=O)[
    C@H](C)NC(=O)[C@H](CO)N; C[C@H](NC(=O)[C
    @H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H
    ](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2;
    CC(C(=O)NCc1ccc(cc1)N=Nc2ccc(cc2)CO)NC(
    =O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)N;
    C[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C
    )NC(=O)[CH](N)CO)C(=O)NCc1ccc(cc1)N=Nc2c
    cc(CO)cc2
    9095
    7DV
    CHEMBL450917
    ZINC000000388086    		 40 C7 H8 O2 InChI=1S/C7H8O2/c1-5-4-6(
    8)2-3-7(5)9/h2-4,8-9H,1H3;
    CNHDIAIOKMXOLK-UHFFFAOYSA-N    		 Cc1cc(O)ccc1O; Cc1cc(ccc1O)O 2-methylbenzene-1,4-diol
    9096
    7DW
    ZINC000197158191    		 4 C41 H72 F N O9 InChI=1S/C41H72FNO9/c1-2-
    3-4-5-6-7-8-9-10-14-17-20
    -23-34(45)37(47)33(30-51-
    41-40(50)39(49)38(48)35(2
    9-44)52-41)43-36(46)24-21
    -18-15-12-11-13-16-19-22-
    31-25-27-32(42)28-26-31/h
    25-28,33-35,37-41,44-45,4
    7-50H,2-24,29-30H2,1H3,(H
    ,43,46)/t33-,34+,35+,37-,
    38-,39-,40+,41-/m0/s1;
    GIXLTJURKGIRDL-IWVUWWQKSA-N    		 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO
    [C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)
    NC(=O)CCCCCCCCCCc2ccc(F)cc2; CCCCCCCCCCC
    CCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C
    CCCCCCCCCc2ccc(cc2)F)O)O; CCCCCCCCCCCCCC
    [C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H](
    [C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC
    c2ccc(cc2)F)O)O; CCCCCCCCCCCCCC[CH](O)[C
    H](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)
    [CH]1O)NC(=O)CCCCCCCCCCc2ccc(F)cc2; Fc1c
    cc(cc1)CCCCCCCCCCC(=O)NC(COC2OC(C(O)C(O)
    C2O)CO)C(O)C(O)CCCCCCCCCCCCCC    		 11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
    9097
    7DX
    ZINC000145824244    		 4 C28 H27 N3 O3 S InChI=1S/C28H27N3O3S/c32-
    26(16-22(28(33)34)18-7-3-
    1-4-8-18)31-25-14-13-20-1
    1-12-21(15-23(20)29-25)27
    -30-24(17-35-27)19-9-5-2-
    6-10-19/h2,5-6,9-15,17-18
    ,22H,1,3-4,7-8,16H2,(H,33
    ,34)(H,29,31,32)/t22-/m0/
    s1;
    APWRCWKBBYBSJJ-QFIPXVFZSA-N    		 OC(=O)[C@@H](CC(=O)Nc1ccc2ccc(cc2n1)c3sc
    c(n3)c4ccccc4)C5CCCCC5; c1ccc(cc1)c2csc(
    n2)c3ccc4ccc(nc4c3)NC(=O)CC(C5CCCCC5)C(=
    O)O; c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)
    NC(=O)C[C@@H](C5CCCCC5)C(=O)O; OC(=O)[CH
    ](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4cccc
    c4)C5CCCCC5    		 (2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid
    9098
    7DY
    CHEMBL220360
    DB06624
    ZINC000028701758    		 1 C27 H25 Cl F3 N3 O2 InChI=1S/C27H25ClF3N3O2/c
    1-17(34-25(35)26(2,3)36-2
    4-12-9-21(16-33-24)27(29,
    30)31)23(14-18-7-10-22(28
    )11-8-18)20-6-4-5-19(13-2
    0)15-32/h4-13,16-17,23H,1
    4H2,1-3H3,(H,34,35)/t17-,
    23+/m0/s1;
    QLYKJCMUNUWAGO-GAJHUEQPSA-N    		 CC(C(Cc1ccc(cc1)Cl)c2cccc(c2)C#N)NC(=O)C
    (C)(C)Oc3ccc(cn3)C(F)(F)F; C[C@H](NC(=O)
    C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc2ccc
    (Cl)cc2)c3cccc(c3)C#N; c1cc(C(F)(F)F)cnc
    1OC(C)(C(NC(C)C(c2cc(C#N)ccc2)Cc3ccc(cc3
    )Cl)=O)C; C[C@@H]([C@@H](Cc1ccc(cc1)Cl)c
    2cccc(c2)C#N)NC(=O)C(C)(C)Oc3ccc(cn3)C(F
    )(F)F; C[CH](NC(=O)C(C)(C)Oc1ccc(cn1)C(F
    )(F)F)[CH](Cc2ccc(Cl)cc2)c3cccc(c3)C#N    		 N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide
    9099
    7DZ
    ZINC000033359422    		 6 C19 H23 F2 N5 O2 InChI=1S/C19H23F2N5O2/c1-
    10(2)5-6-26-11(3)18(28)25
    (4)15-9-22-19(24-17(15)26
    )23-12-7-13(20)16(27)14(2
    1)8-12/h7-11,27H,5-6H2,1-
    4H3,(H,22,23,24)/t11-/m0/
    s1;
    DTEKTGDVSARYDS-NSHDSACASA-N    		 CC(C)CCN1[CH](C)C(=O)N(C)c2cnc(Nc3cc(F)c
    (O)c(F)c3)nc12; CC(C)CCN1[C@@H](C)C(=O)N
    (C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12; CN3c1c
    (nc(nc1)Nc2cc(c(c(c2)F)O)F)N(CCC(C)C)C(C
    3=O)C; C[C@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)
    Nc3cc(c(c(c3)F)O)F)C; CC1C(=O)N(c2cnc(nc
    2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C    		 (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one;
    BI-D1870
    9100
    7E0    		 1 C15 H22 O2 InChI=1S/C15H22O2/c1-10-4
    -6-13(2)12(8-10)17-11-5-7
    -14(13,3)15(11)9-16-15/h8
    ,11-12H,4-7,9H2,1-3H3/t11
    -,12-,13+,14-,15+/m1/s1;
    LZAJKCZTKKKZNT-QMIVOQANSA-N    		 CC1=C[C@@H]2[C@](CC1)([C@]3(CC[C@H]([C@@
    ]34CO4)O2)C)C; CC1=C[CH]2O[CH]3CC[C](C)(
    [C]2(C)CC1)[C]34CO4; CC1=CC2OC3CCC(C2(CC
    1)C)(C34CO4)C; CC1=CC2C(CC1)(C3(CCC(C34C
    O4)O2)C)C; CC1=C[C@H]2O[C@@H]3CC[C@](C)(
    [C@@]2(C)CC1)[C@]34CO4    		 trichothecene;
    (11beta)-12,13-epoxytrichothec-9-ene
    9101
    7E1    		 2 C30 H27 Cl O7 S InChI=1S/C30H27ClO7S/c31-
    22-6-4-7-24(17-22)38-39(3
    5,36)26-18-25-28(20-13-15
    -23(32)16-14-20)29(30(26)
    37-25)21-11-9-19(10-12-21
    )5-2-1-3-8-27(33)34/h2,4-
    7,9-17,25-26,30,32H,1,3,8
    ,18H2,(H,33,34)/t25-,26+,
    30+/m0/s1;
    FINMBDLAPNASJO-LUXHBGHRSA-N    		 OC(=O)CCCC=Cc1ccc(cc1)C2=C([C@@H]3C[C@H]
    ([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc
    (O)cc5; c1c(ccc(c1)O)C4=C(c2ccc([C@H]=CC
    CCC(O)=O)cc2)C5C(S(Oc3cc(Cl)ccc3)(=O)=O)
    CC4O5; c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C
    (C2O3)c4ccc(cc4)C=CCCCC(=O)O)c5ccc(cc5)O
    ; OC(=O)CCCC=Cc1ccc(cc1)C2=C([CH]3C[CH](
    [CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O
    )cc5; c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C
    @H]3C(=C([C@@H]2O3)c4ccc(cc4)C=CCCCC(=O)
    O)c5ccc(cc5)O    		 6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid;
    (E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid
    9102
    7E3
    ZINC000584905380    		 4 C29 H27 Cl O8 S InChI=1S/C29H27ClO8S/c30-
    20-4-3-5-23(16-20)38-39(3
    4,35)25-17-24-27(18-7-11-
    21(31)12-8-18)28(29(25)37
    -24)19-9-13-22(14-10-19)3
    6-15-2-1-6-26(32)33/h3-5,
    7-14,16,24-25,29,31H,1-2,
    6,15,17H2,(H,32,33)/t24-,
    25+,29+/m0/s1;
    HNARFQKWJFMVHB-BOCWGRARSA-N    		 OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H](
    [C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(
    O)cc5; c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[
    C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCCC(=O)
    O)c5ccc(cc5)O; c1cc(cc(c1)Cl)OS(=O)(=O)C
    2CC3C(=C(C2O3)c4ccc(cc4)OCCCCC(=O)O)c5cc
    c(cc5)O; C=1(C3CC(C(C=1c2ccc(cc2)OCCCCC(
    O)=O)O3)S(Oc4cccc(c4)Cl)(=O)=O)c5ccc(cc5
    )O; OC(=O)CCCCOc1ccc(cc1)C2=C([CH]3C[CH]
    ([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(
    O)cc5    		 5-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid
    9103
    7E4    		 3 C33 H34 N4 O2 InChI=1S/C33H34N4O2/c38-3
    1(39)16-8-6-4-2-1-3-5-7-1
    2-24-17-18-25-21-28(22-27
    (25)20-24)35-33-29-14-9-1
    0-15-30(29)36-32(37-33)26
    -13-11-19-34-23-26/h9-11,
    13-15,17-20,23,28H,1-6,8,
    16,21-22H2,(H,38,39)(H,35
    ,36,37)/t28-/m0/s1;
    OOVVDXXXFLHSBX-NDEPHWFRSA-N    		 c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@H]4Cc5cc
    c(cc5C4)C#CCCCCCCCCC(=O)O; c1ccc2c(c1)c(
    nc(n2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCC
    CCC(=O)O; OC(=O)CCCCCCCCC#Cc1ccc2C[CH](C
    c2c1)Nc3nc(nc4ccccc34)c5cccnc5; OC(=O)CC
    CCCCCCC#Cc1ccc2C[C@@H](Cc2c1)Nc3nc(nc4cc
    ccc34)c5cccnc5    		 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
    9104
    7E5
    CHEMBL4117901
    ZINC000223803105    		 2 C12 H13 N O5 InChI=1S/C12H13NO5/c14-11
    (15)8-3-1-2-4-10(8)18-7-5
    -9(12(16)17)13-6-7/h1-4,7
    ,9,13H,5-6H2,(H,14,15)(H,
    16,17)/t7-,9+/m1/s1;
    XHABYXGKUZQAIW-APPZFPTMSA-N    		 c1ccc(c(c1)C(=O)O)OC2CC(NC2)C(=O)O; OC(=
    O)[C@@H]1C[C@H](CN1)Oc2ccccc2C(O)=O; OC(
    =O)[CH]1C[CH](CN1)Oc2ccccc2C(O)=O; c1ccc
    (c(c1)C(=O)O)O[C@@H]2C[C@H](NC2)C(=O)O    		 (2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid
    9105
    7E7
    CHEMBL4074924    		 1 C16 H14 N6 O InChI=1S/C16H14N6O/c1-11-
    18-19-15-9-8-14(20-22(11)
    15)13-10-17-21(2)16(13)23
    -12-6-4-3-5-7-12/h3-10H,1
    -2H3;
    PABNTFSOLMJZLZ-UHFFFAOYSA-N    		 Cc1nnc2n1nc(cc2)c3cnn(c3Oc4ccccc4)C; Cn1
    ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3    		 3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
    9106
    7E8
    ZINC000095921217    		 0 C17 H32 O4 InChI=1S/C17H32O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    7(20)21-15-16(19)14-18/h7
    -8,16,18-19H,2-6,9-15H2,1
    H3/b8-7-/t16-/m1/s1;
    LVBAGTJIDOCNIJ-XITLMJRVSA-N    		 O=C(OCC(O)CO)CCCCC\C=C/CCCCCC; CCCCCC\C=
    C/CCCCCC(=O)OC[C@H](O)CO; CCCCCCC=CCCCCC
    C(=O)OCC(CO)O; CCCCCC/C=C\CCCCCC(=O)OC[C
    @@H](CO)O; CCCCCCC=CCCCCCC(=O)OC[CH](O)C
    O    		 (2R)-2,3-DIHYDROXYPROPYL (7Z)-TETRADEC-7-ENOATE;
    7.7 MAG
    9107
    7E9
    ZINC000095921216    		 0 C17 H32 O4 InChI=1S/C17H32O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    7(20)21-16(14-18)15-19/h7
    -8,16,18-19H,2-6,9-15H2,1
    H3/b8-7-;
    SSMGVWSPWWDBRB-FPLPWBNLSA-N    		 O=C(OC(CO)CO)CCCCC\C=C/CCCCCC; CCCCCC/C=
    C\CCCCCC(=O)OC(CO)CO; CCCCCC\C=C/CCCCCC(
    =O)OC(CO)CO; CCCCCCC=CCCCCCC(=O)OC(CO)CO    		 1,3-DIHYDROXYPROPAN-2-YL (Z)-TETRADEC-7-ENOATE
    9108
    7EA
    CHEMBL4087267    		 2 C14 H14 N4 O2 InChI=1S/C14H14N4O2/c1-9-
    15-16-14-7-5-11(17-18(9)1
    4)10-4-6-12(19-2)13(8-10)
    20-3/h4-8H,1-3H3;
    SBNMXRKZAVLTHG-UHFFFAOYSA-N    		 Cc1nnc2n1nc(cc2)c3ccc(c(c3)OC)OC; COc1cc
    c(cc1OC)c2ccc3nnc(C)n3n2    		 6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
    9109
    7EB
    ZINC000584905474    		 4 C28 H28 Br N O6 S InChI=1S/C28H28BrNO6S/c1-
    30(2)15-16-34-22-11-5-19(
    6-12-22)27-26(18-3-9-21(3
    1)10-4-18)24-17-25(28(27)
    35-24)37(32,33)36-23-13-7
    -20(29)8-14-23/h3-14,24-2
    5,28,31H,15-17H2,1-2H3/t2
    4-,25+,28+/m0/s1;
    YNKCCGVYPDHFPQ-BXTSTYNKSA-N    		 CN(C)CCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@
    H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O
    ; c1(O)ccc(cc1)C=2C4CC(C(C=2c3ccc(cc3)OC
    CN(C)C)O4)S(Oc5ccc(Br)cc5)(=O)=O; CN(C)C
    COc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)
    [S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5; CN
    (C)CCOc1ccc(cc1)C2=C(C3CC(C2O3)S(=O)(=O)
    Oc4ccc(cc4)Br)c5ccc(cc5)O; CN(C)CCOc1ccc
    (cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)
    Oc4ccc(Br)cc4)c5ccc(O)cc5    		 4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    9110
    7EC
    ZINC000584905377    		 4 C31 H32 Br N O6 S InChI=1S/C31H32BrNO6S/c32
    -23-8-14-26(15-9-23)39-40
    (35,36)28-20-27-29(21-4-1
    0-24(34)11-5-21)30(31(28)
    38-27)22-6-12-25(13-7-22)
    37-19-18-33-16-2-1-3-17-3
    3/h4-15,27-28,31,34H,1-3,
    16-20H2/t27-,28+,31+/m0/s
    1;
    HDHZSSXXZAIHCP-WTNLLYQRSA-N    		 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S]
    (=O)(=O)Oc4ccc(Br)cc4)c5ccc(OCCN6CCCCC6)
    cc5; c1(O)ccc(cc1)C4=C(c3ccc(OCCN2CCCCC2
    )cc3)C5C(CC4O5)S(=O)(Oc6ccc(cc6)Br)=O; c
    1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=
    O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCN6CCCCC
    6)O; c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc
    4ccc(cc4)Br)c5ccc(cc5)OCCN6CCCCC6)O; Oc1
    ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O
    )Oc4ccc(Br)cc4)c5ccc(OCCN6CCCCC6)cc5    		 4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    9111
    7ED    		 2 C42 H50 O8 InChI=1S/C42H50O8/c1-3-37
    (29-11-19-33(43)20-12-29)
    39(31-15-23-35(45)24-16-3
    1)41(47)49-27-9-7-5-6-8-1
    0-28-50-42(48)40(32-17-25
    -36(46)26-18-32)38(4-2)30
    -13-21-34(44)22-14-30/h11
    -26,37-40,43-46H,3-10,27-
    28H2,1-2H3/t37-,38?,39+,4
    0?/m1/s1;
    XRQONWRQMXAXHV-ZKPVUCJJSA-N    		 CCC(c1ccc(cc1)O)C(c2ccc(cc2)O)C(=O)OCCCC
    CCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O
    ; CC[CH]([CH](C(=O)OCCCCCCCCOC(=O)C(C(CC
    )c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4c
    cc(O)cc4; CC[C@H](c1ccc(cc1)O)[C@H](c2cc
    c(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)
    O)C(CC)c4ccc(cc4)O; CC[C@@H]([C@@H](C(=O
    )OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc
    (O)cc2)c3ccc(O)cc3)c4ccc(O)cc4; CCC(C(c1
    ccc(O)cc1)C(OCCCCCCCCOC(=O)C(C(CC)c2ccc(
    cc2)O)c3ccc(cc3)O)=O)c4ccc(O)cc4    		 8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate;
    octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate)
    9112
    7EE
    CHEMBL603966
    ZINC000045388584    		 4 C26 H29 N O2 InChI=1S/C26H29NO2/c1-25-
    13-11-22-21-9-7-20(28)16-
    18(21)4-8-23(22)24(25)12-
    15-26(25,29)14-10-17-2-5-
    19(27)6-3-17/h2-3,5-7,9,1
    6,22-24,28-29H,4,8,11-13,
    15,27H2,1H3/t22-,23-,24+,
    25+,26+/m1/s1;
    FQPSDHHNLDJLLV-JMTTVTNBSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    CC[C@]2(C#Cc5ccc(cc5)N)O)O; c4c(cc3CCC5C
    1C(C)(C(CC1)(C#Cc2ccc(N)cc2)O)CCC5c3c4)O
    ; CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5ccc(c
    c5)N)O)O; C[C]12CC[CH]3[CH](CCc4cc(O)ccc
    34)[CH]1CC[C]2(O)C#Cc5ccc(N)cc5; C[C@]12
    CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[
    C@@]2(O)C#Cc5ccc(N)cc5    		 (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
    9113
    7EF    		 2 C19 H17 F3 N2 O2 InChI=1S/C19H17F3N2O2/c1-
    11(2)8-9-24-18(13-7-6-12(
    25)10-16(13)26)14-4-3-5-1
    5(17(14)23-24)19(20,21)22
    /h3-8,10,25-26H,9H2,1-2H3;
    DKFBDLFTKAPOGF-UHFFFAOYSA-N    		 CC(=CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3
    O)O)C; Oc1c(ccc(c1)O)c2n(nc3c2cccc3C(F)(
    F)F)C[C@H]=C(C)C; CC(C)=CCn1nc2c(cccc2C(
    F)(F)F)c1c3ccc(O)cc3O    		 4-[2-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
    9114
    7EG
    CHEMBL1782956
    ZINC000071282407    		 2 C19 H15 N O4 InChI=1S/C19H15NO4/c21-14
    -5-1-12(2-6-14)16-9-10-18
    (23)17(11-20-24)19(16)13-
    3-7-15(22)8-4-13/h1-11,21
    -24H/b20-11+;
    SFUGTTJDFJMSGN-RGVLZGJSSA-N    		 c1cc(ccc1c2ccc(c(c2c3ccc(cc3)O)/C=N/O)O)
    O; c1cc(ccc1c2ccc(c(c2c3ccc(cc3)O)C=NO)O
    )O; O/N=C/c1c(O)ccc(c2ccc(O)cc2)c1c3ccc(
    O)cc3; ON=Cc1c(O)ccc(c2ccc(O)cc2)c1c3ccc
    (O)cc3; Oc1ccc(cc1)c2c(c(O)ccc2c3ccc(cc3
    )O)\C=N\O    		 2~3~-[(E)-(hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-terphenyl]-1~4~,2~4~,3~4~-triol
    9115
    7EH    		 3 C13 H12 N4 InChI=1S/C13H12N4/c1-17-1
    2-11(16-13(17)14)7-10(8-1
    5-12)9-5-3-2-4-6-9/h2-8H,
    1H3,(H2,14,16);
    UZJBSXZLYIGJOT-UHFFFAOYSA-N    		 Cn1c(N)nc2cc(cnc12)c3ccccc3; Cn1c2c(cc(c
    n2)c3ccccc3)nc1N; Nc1nc2c(n1C)ncc(c2)c3c
    cccc3    		 3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine
    9116
    7EI    		 4 C34 H37 F3 N2 O6 S InChI=1S/C34H37F3N2O6S/c1
    -43-27-15-9-25(10-16-27)3
    9(22-34(35,36)37)46(41,42
    )30-21-29-31(23-5-11-26(4
    0)12-6-23)32(33(30)45-29)
    24-7-13-28(14-8-24)44-20-
    19-38-17-3-2-4-18-38/h5-1
    6,29-30,33,40H,2-4,17-22H
    2,1H3/t29-,30+,33+/m1/s1;
    DTMWTIIYQBRXHW-ROCBYOHGSA-N    		 COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@H]2C
    [C@@H]3C(=C([C@H]2O3)c4ccc(cc4)OCCN5CCCC
    C5)c6ccc(cc6)O; COc1ccc(cc1)N(CC(F)(F)F)
    S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCN5C
    CCCC5)c6ccc(cc6)O; COc1ccc(cc1)N(CC(F)(F
    )F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4cc
    c(O)cc4)c5ccc(OCCN6CCCCC6)cc5; COc1ccc(c
    c1)N(CC(F)(F)F)[S](=O)(=O)[C@H]2C[C@H]3O
    [C@@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCN6CCCCC
    6)cc5; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)
    c1ccc(OCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(
    OC)cc1    		 (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    9117
    7EJ
    CHEMBL4128929    		 2 C30 H44 N4 O4 InChI=1S/C30H44N4O4/c1-23
    (2)22-34(26-19-25(20-31-2
    1-26)29(35)32-14-17-38-18
    -15-32)30(36)28-12-11-27(
    24-9-5-4-6-10-24)33(28)13
    -7-8-16-37-3/h4-6,9-12,23
    ,25-26,31H,7-8,13-22H2,1-
    3H3/t25-,26+/m1/s1;
    URICGOHQZDVMJG-FTJBHMTQSA-N    		 C(CCn3c(C(N(CC(C)C)C2CNCC(C(=O)N1CCOCC1)
    C2)=O)ccc3c4ccccc4)COC; COCCCCn1c(ccc1c2
    ccccc2)C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3
    )C(=O)N4CCOCC4; CC(C)CN([C@H]1C[C@H](CNC
    1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4cc
    ccc4; COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C
    )C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4; CC(C)C
    N(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3C
    CCCOC)c4ccccc4    		 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide
    9118
    7EK
    CHEMBL4129081    		 2 C28 H42 N6 O4 InChI=1S/C28H42N6O4/c1-21
    (2)20-33(24-17-22(18-29-1
    9-24)27(35)32-12-15-38-16
    -13-32)28(36)26-25(11-7-8
    -14-37-3)34(31-30-26)23-9
    -5-4-6-10-23/h4-6,9-10,21
    -22,24,29H,7-8,11-20H2,1-
    3H3/t22-,24+/m1/s1;
    SEGBKNMSWABOBA-VWNXMTODSA-N    		 CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3c
    (n(nn3)c4ccccc4)CCCCOC; CC(C)CN([C@H]1C[
    C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c
    4ccccc4)CCCCOC; COCCCCc1n(nnc1C(=O)N(CC(
    C)C)[CH]2CNC[CH](C2)C(=O)N3CCOCC3)c4cccc
    c4; COCCCCc1n(nnc1C(=O)N(CC(C)C)[C@@H]2C
    NC[C@@H](C2)C(=O)N3CCOCC3)c4ccccc4; C(CO
    C)CCc3c(C(N(CC(C)C)C2CNCC(C(N1CCOCC1)=O)
    C2)=O)nnn3c4ccccc4    		 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
    9119
    7EL
    CHEMBL405154
    ZINC000029136161    		 2 C13 H10 Cl N O3 InChI=1S/C13H10ClNO3/c14-
    12-11(8-1-4-10(16)5-2-8)6
    -3-9(7-15-18)13(12)17/h1-
    7,16-18H/b15-7+;
    UPNYTTDLLBLJGJ-VIZOYTHASA-N    		 c1cc(ccc1c2ccc(c(c2Cl)O)/C=N/O)O; O\N=C\
    c1ccc(c2ccc(O)cc2)c(Cl)c1O; Oc2ccc(c1c(c
    (O)c([C@H]=NO)cc1)Cl)cc2; ON=Cc1ccc(c2cc
    c(O)cc2)c(Cl)c1O; c1cc(ccc1c2ccc(c(c2Cl)
    O)C=NO)O    		 2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol
    9120
    7EM
    CHEMBL2332580
    ZINC000095586924    		 2 C22 H16 O3 S InChI=1S/C22H16O3S/c23-17
    -7-1-14(2-8-17)20-13-21(1
    5-3-9-18(24)10-4-15)26-22
    (20)16-5-11-19(25)12-6-16
    /h1-13,23-25H;
    PDYDEVVHZXJAQO-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2sc(c3ccc(O)cc3)c(c2)c4ccc(O
    )cc4; c1cc(ccc1c2cc(sc2c3ccc(cc3)O)c4ccc
    (cc4)O)O; Oc4ccc(c1sc(c(c1)c2ccc(O)cc2)c
    3ccc(cc3)O)cc4    		 4,4',4''-(thiene-2,3,5-triyl)triphenol
    9121
    7EN    		 2 C16 H10 Cl2 O3 S InChI=1S/C16H10Cl2O3S/c17
    -14-7-9(19)1-3-11(14)12-5
    -6-22(21)16(12)13-4-2-10(
    20)8-15(13)18/h1-8,19-20H;
    UXPFSXONZPFVSC-UHFFFAOYSA-N    		 Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S](=O
    )C=C2; Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl
    )[S@@](=O)C=C2; c1cc(c(cc1O)Cl)C2=C(S(=O
    )C=C2)c3ccc(cc3Cl)O; Oc1ccc(c(c1)Cl)C=2S
    (C=CC=2c3c(Cl)cc(cc3)O)=O    		 (1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one
    9122
    7EO
    ZINC000584905475    		 2 C16 H10 Cl2 O3 S InChI=1S/C16H10Cl2O3S/c17
    -13-7-9(19)1-3-11(13)15-5
    -6-16(22(15)21)12-4-2-10(
    20)8-14(12)18/h1-8,19-20H;
    YOPQDLAJQVMTRC-UHFFFAOYSA-N    		 Oc1ccc(c(Cl)c1)C2=CC=C(c3ccc(O)cc3Cl)[S]
    2=O; Oc1cc(Cl)c(cc1)C2=CC=C(S2=O)c3c(Cl)
    cc(O)cc3; c1cc(c(cc1O)Cl)C2=CC=C(S2=O)c3
    ccc(cc3Cl)O    		 2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one
    9123
    7EP
    ZINC000095921042    		 3 C17 H22 N2 O6 S InChI=1S/C17H22N2O6S/c1-1
    7(2)13(16(22)23)19-15(26-
    17)9(8-20)18-14(21)12-10(
    24-3)6-5-7-11(12)25-4/h5-
    9,13,15,19H,1-4H3,(H,18,2
    1)(H,22,23)/t9-,13+,15-/m
    1/s1;
    SKOKQNRJVBPEBM-ZDBHGNHJSA-N    		 COc1cccc(OC)c1C(=O)N[CH](C=O)[CH]2N[CH](
    C(O)=O)C(C)(C)S2; CC1([C@@H](N[C@H](S1)[
    C@@H](C=O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C;
    CC1(C(NC(S1)C(C=O)NC(=O)c2c(cccc2OC)OC)
    C(=O)O)C; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C
    )C)c2c(OC)cccc2OC; COc1cccc(OC)c1C(=O)N[
    C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2    		 (2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    methicillin, bound form
    9124
    7EQ
    ZINC000584905372    		 2 C16 H10 F2 O3 S InChI=1S/C16H10F2O3S/c17-
    13-7-9(19)1-3-11(13)15-5-
    6-16(22(15)21)12-4-2-10(2
    0)8-14(12)18/h1-8,19-20H;
    GMLSANCLAZBGAQ-UHFFFAOYSA-N    		 c1cc(c(cc1O)F)C2=CC=C(S2=O)c3ccc(cc3F)O;
    Oc1ccc(c(F)c1)C2=CC=C(c3ccc(O)cc3F)[S]2
    =O; Oc1ccc(c(c1)F)C=2S(C(=CC=2)c3c(F)cc(
    O)cc3)=O    		 2,5-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one
    9125
    7ER
    ZINC000584905413    		 2 C16 H10 F2 O4 S InChI=1S/C16H10F2O4S/c17-
    15-5-9(19)1-3-11(15)13-7-
    23(21,22)8-14(13)12-4-2-1
    0(20)6-16(12)18/h1-8,19-2
    0H;
    NSLCRKQKPFUSRU-UHFFFAOYSA-N    		 c1cc(c(cc1O)F)C2=CS(=O)(=O)C=C2c3ccc(cc3
    F)O; Oc1ccc(c(F)c1)C2=C[S](=O)(=O)C=C2c3
    ccc(O)cc3F; Fc1cc(O)ccc1C2=CS(=O)(=O)C=C
    2c3c(cc(O)cc3)F    		 3,4-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione
    9126
    7ES
    CHEMBL2332572
    ZINC000095587727    		 2 C16 H10 F2 O2 S InChI=1S/C16H10F2O2S/c17-
    14-7-9(19)1-3-11(14)12-5-
    6-21-16(12)13-4-2-10(20)8
    -15(13)18/h1-8,19-20H;
    KKTKAMKVBQSPOV-UHFFFAOYSA-N    		 c1cc(c(cc1O)F)c2ccsc2c3ccc(cc3F)O; Oc1cc
    c(c(F)c1)c2sccc2c3ccc(O)cc3F; Oc1cc(F)c(
    cc1)c3c(c2ccc(cc2F)O)ccs3    		 4,4'-(thiene-2,3-diyl)bis(3-fluorophenol)
    9127
    7ET
    ZINC000584905354    		 1 C31 H32 F N O6 S InChI=1S/C31H32FNO6S/c32-
    23-5-4-6-26(19-23)39-40(3
    5,36)28-20-27-29(21-7-11-
    24(34)12-8-21)30(31(28)38
    -27)22-9-13-25(14-10-22)3
    7-18-17-33-15-2-1-3-16-33
    /h4-14,19,27-28,31,34H,1-
    3,15-18,20H2/t27-,28+,31+
    /m0/s1;
    CDPBUZINJDWTIR-WTNLLYQRSA-N    		 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S]
    (=O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)c
    c5; c1(O)ccc(cc1)C4=C(c3ccc(OCCN2CCCCC2)
    cc3)C5OC4CC5S(=O)(Oc6cc(ccc6)F)=O; c1cc(
    cc(c1)F)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@
    @H]2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O
    ; Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=
    O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)cc5
    ; c1cc(cc(c1)F)OS(=O)(=O)C2CC3C(=C(C2O3)
    c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O    		 3-fluorophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    9128
    7EV
    ZINC000584905401    		 2 C29 H27 Br O8 S InChI=1S/C29H27BrO8S/c30-
    20-8-14-23(15-9-20)38-39(
    34,35)25-17-24-27(28(29(2
    5)37-24)19-4-10-21(31)11-
    5-19)18-6-12-22(13-7-18)3
    6-16-2-1-3-26(32)33/h4-15
    ,24-25,29,31H,1-3,16-17H2
    ,(H,32,33)/t24-,25+,29+/m
    0/s1;
    LSALAYUZMCPLPU-BOCWGRARSA-N    		 c1cc(ccc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=
    O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)
    O)O; OC(=O)CCCCOc1ccc(cc1)C2=C([CH]3O[CH
    ]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O
    )cc5; OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3O
    [C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5
    ccc(O)cc5; c1cc(ccc1C2=C(C3CC(C2O3)S(=O)
    (=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)O)
    O; C=2(c1ccc(OCCCCC(=O)O)cc1)C4CC(C(C=2c
    3ccc(cc3)O)O4)S(Oc5ccc(Br)cc5)(=O)=O    		 5-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid
    9129
    7EX
    ZINC000005082817    		 9 C6 H10 O InChI=1S/C6H10O/c1-2-4-6-
    5(3-1)7-6/h5-6H,1-4H2/t5-
    ,6+;
    ZWAJLVLEBYIOTI-OLQVQODUSA-N    		 C1CC[C@H]2[C@@H](C1)O2; C12CCCCC1O2; C1C
    CC2C(C1)O2; C1CC[CH]2O[CH]2C1; C1CC[C@@H
    ]2O[C@@H]2C1    		 (1R,6S)-7-oxabicyclo[4.1.0]heptane
    9130
    7EY
    CHEMBL1689369
    ZINC000001465628    		 3 C16 H14 N2 O2 S2 InChI=1S/C16H14N2O2S2/c1-
    10-2-4-11(5-3-10)12-8-22-
    16-14(12)15(17-9-18-16)21
    -7-6-13(19)20/h2-5,8-9H,6
    -7H2,1H3,(H,19,20);
    RAOULLCLLOGTDA-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23; Cc1
    ccc(cc1)c2csc3c2c(ncn3)SCCC(=O)O    		 3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
    9131
    7EZ
    ZINC000034961974    		 4 C22 H34 O4 InChI=1S/C22H34O4/c1-2-3-
    14-17-20(23)21(24)18-15-1
    2-10-8-6-4-5-7-9-11-13-16
    -19-22(25)26/h3,5-8,11-15
    ,20-21,23-24H,2,4,9-10,16
    -19H2,1H3,(H,25,26)/b7-5-
    ,8-6-,13-11-,14-3-,15-12-
    /t20-,21-/m1/s1;
    YXQCSWUATWXVGK-QJJBBLQJSA-N    		 CC[C@H]=[C@H]CC(O)C(O)C[C@H]=CC/C=C\C/C=
    C\C/C=C\CCC(=O)O; CCC=CCC(C(CC=CCC=CCC=C
    CC=CCCC(=O)O)O)O; CCC=CC[CH](O)[CH](O)CC
    =CCC=CCC=CCC=CCCC(O)=O; CC/C=C\CC([C@@H]
    (C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)O)O; C
    C\C=C/C[C@@H](O)[C@H](O)C\C=C/C\C=C/C/C=
    C\C\C=C/CCC(O)=O    		 (4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid
    9132
    7F1    		 12 C36 H46 N6 O6 S InChI=1S/C36H46N6O6S/c1-2
    4(2)18-32(35(44)39-27(12-
    17-49(3,46)47)19-25-21-37
    -30-10-6-4-8-28(25)30)41-
    36(45)33(40-34(43)23-42-1
    3-15-48-16-14-42)20-26-22
    -38-31-11-7-5-9-29(26)31/
    h4-12,17,21-22,24,27,32-3
    3,37-38H,13-16,18-20,23H2
    ,1-3H3,(H,39,44)(H,40,43)
    (H,41,45)/t27-,32+,33+/m1
    /s1;
    AZZZSQJQBKRGDX-LGBXHZPNSA-N    		 CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C=CS(=
    O)(=O)C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)
    CN5CCOCC5; CC(C)C[C@@H](C(=O)N[C@@H](Cc1
    c[nH]c2c1cccc2)/C=C/S(=O)(=O)C)NC(=O)[C@
    H](Cc3c[nH]c4c3cccc4)NC(=O)CN5CCOCC5; CC
    (C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)
    NC(=O)CN3CCOCC3)C(=O)N[C@@H](Cc4c[nH]c5c
    cccc45)\C=C/[S](C)(=O)=O; CC(C)C[CH](NC(
    =O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC
    3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C=C[S](C)
    (=O)=O    		 (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
    9133
    7F2
    ZINC000001696956    		 12 C8 H18 O2 InChI=1S/C8H18O2/c1-2-3-4
    -5-6-8(10)7-9/h8-10H,2-7H
    2,1H3/t8-/m1/s1;
    AEIJTFQOBWATKX-MRVPVSSYSA-N    		 CCCCCC[CH](O)CO; CCCCCC[C@@H](O)CO; CCCC
    CCC(CO)O; CCCCCC[C@H](CO)O    		 (2R)-octane-1,2-diol
    9134
    7F3
    CHEMBL2177909    		 1 C24 H14 F5 N5 InChI=1S/C24H14F5N5/c25-1
    8-5-4-14(8-16(18)13-10-31
    -12-32-11-13)23(15-6-7-33
    -20(9-15)24(27,28)29)17-2
    -1-3-19(26)21(17)22(30)34
    -23/h1-12H,(H2,30,34)/t23
    -/m0/s1;
    UDQUVXUVXUGJFO-QHCPKHFHSA-N    		 c1cc2c(c(c1)F)C(=NC2(c3ccc(c(c3)c4cncnc4
    )F)c5ccnc(c5)C(F)(F)F)N; NC1=N[C](c2ccnc
    (c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cc
    cc(F)c15; FC(F)(F)c1nccc(c1)C3(N=C(c2c(F
    )cccc23)N)c5ccc(F)c(c4cncnc4)c5; c1cc2c(
    c(c1)F)C(=N[C@@]2(c3ccc(c(c3)c4cncnc4)F)
    c5ccnc(c5)C(F)(F)F)N; NC1=N[C@](c2ccnc(c
    2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc
    (F)c15    		 (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
    9135
    7F4
    CHEMBL40172
    ZINC000003785357    		 1 C6 H12 N2 O InChI=1S/C6H12N2O/c7-5-3-
    1-2-4-8-6(5)9/h5H,1-4,7H2
    ,(H,8,9)/t5-/m1/s1;
    BOWUOGIPSRVRSJ-RXMQYKEDSA-N    		 N[CH]1CCCCNC1=O; C1CCNC(=O)[C@@H](C1)N;
    C1CCNC(=O)C(C1)N; N[C@@H]1CCCCNC1=O    		 (3~{R})-3-azanylazepan-2-one
    9136
    7F5
    CHEMBL3547160
    ZINC000263621227    		 4 C19 H22 F N5 InChI=1S/C19H22FN5/c1-15-
    13-22-14-25(15)19-23-11-8
    -18(24-19)7-10-21-9-3-5-1
    6-4-2-6-17(20)12-16/h2,4,
    6,8,11-14,21H,3,5,7,9-10H
    2,1H3;
    XNNXUOKGLOGLRV-UHFFFAOYSA-N    		 Cc1cncn1c2nccc(n2)CCNCCCc3cccc(c3)F; Cc1
    cncn1c2nccc(CCNCCCc3cccc(F)c3)n2; Fc1ccc
    c(c1)CCCNCCc2nc(ncc2)n3c(cnc3)C    		 3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
    9137
    7F6
    ZINC000000388744    		 2 C14 H14 O2 InChI=1S/C14H14O2/c15-13(
    11-7-3-1-4-8-11)14(16)12-
    9-5-2-6-10-12/h1-10,13-16
    H/t13-,14-/m1/s1;
    IHPDTPWNFBQHEB-ZIAGYGMSSA-N    		 c1ccc(cc1)[C@H]([C@@H](c2ccccc2)O)O; c1c
    cc(cc1)C(C(c2ccccc2)O)O; C(C(c1ccccc1)O)
    (O)c2ccccc2; O[C@@H]([C@H](O)c1ccccc1)c2
    ccccc2; O[CH]([CH](O)c1ccccc1)c2ccccc2    		 (1R,2R)-1,2-diphenylethane-1,2-diol;
    cis-stilbene epoxide, bound form
    9138
    7F7    		 2 C14 H20 N3 O6 P InChI=1S/C14H20N3O6P/c1-9
    -13(18)11(10(6-16-9)8-23-
    24(20,21)22)7-17-12-4-2-3
    -5-15-14(12)19/h6-7,12,18
    H,2-5,8H2,1H3,(H,15,19)(H
    2,20,21,22)/b17-7+/t12-/m
    1/s1;
    QOFJUFQRGNVZPX-KOSUEXCASA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2CCCCNC2=O
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CCCC
    NC2=O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[
    C@@H]2CCCCNC2=O)O; Cc1ncc(CO[P](O)(O)=O)
    c(C=N[C@@H]2CCCCNC2=O)c1O    		 [6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
    9139
    7F9
    CHEMBL4072775
    ZINC000584905476    		 2 C18 H20 N2 O5 InChI=1S/C18H20N2O5/c1-3-
    19-17(23)11-20(12-4-7-14(
    25-2)8-5-12)18(24)15-9-6-
    13(21)10-16(15)22/h4-10,2
    1-22H,3,11H2,1-2H3,(H,19,
    23);
    YRTAPVLIGYRBPY-UHFFFAOYSA-N    		 CCNC(=O)CN(c1ccc(cc1)OC)C(=O)c2ccc(cc2O)
    O; CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c2ccc(OC
    )cc2    		 ~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-methoxyphenyl)-2,4-bis(oxidanyl)benzamide
    9140
    7FA    		 7 C19 H34 F O2 P InChI=1S/C19H34FO2P/c1-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-23(20,21
    )22-2/h7-8,10-11,13-14H,3
    -6,9,12,15-19H2,1-2H3/b8-
    7?,11-10-,14-13-/t23-/m1/
    s1;
    PYIHGLSRUVHCML-YMLCEXCJSA-N    		 CCCCCC=CCC=CCC=CCCCCC[P](F)(=O)OC; CCCCC
    C=CC/C=C\C/C=C\CCCCC[P@@](=O)(OC)F; CCCC
    C\C=C/C/C=C\C\C=C/CCCCC[P@@](F)(=O)OC; C
    CCCCC=CCC=CCC=CCCCCCP(=O)(OC)F; C(CCCC\C
    =C/C\C=C/C\C=C/CCCCC)P(F)(OC)=O    		 methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate
    9141
    7FB
    ZINC000003861506    		 8 C6 H14 O2 InChI=1S/C6H14O2/c1-2-3-4
    -6(8)5-7/h6-8H,2-5H2,1H3/
    t6-/m1/s1;
    FHKSXSQHXQEMOK-ZCFIWIBFSA-N    		 OCC(CCCC)O; CCCCC(CO)O; CCCC[C@@H](O)CO;
    CCCC[CH](O)CO; CCCC[C@H](CO)O    		 (2R)-hexane-1,2-diol
    9142
    7FC
    ZINC000031773452    		 5 C16 H8 Cl2 O5 InChI=1S/C16H8Cl2O5/c17-9
    -5-10-12(19)13(20)14(23-1
    5(10)11(18)6-9)7-1-3-8(4-
    2-7)16(21)22/h1-6,20H,(H,
    21,22);
    CFWCAEJMOUILDR-UHFFFAOYSA-N    		 c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Cl)Cl)O)
    C(=O)O; OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc
    (Cl)cc(Cl)c3O2    		 4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid
    9143
    7FD    		 2 C24 H26 O3 InChI=1S/C24H26O3/c1-2-27
    -23(26)17-10-18-8-11-20(1
    2-9-18)24(19-6-4-3-5-7-19
    )21-13-15-22(25)16-14-21/
    h8-17,25H,2-7H2,1H3;
    MKPHJXXMCBKSTI-UHFFFAOYSA-N    		 CCOC(=O)C=Cc1ccc(cc1)[C](=[C]2CC[CH2]CC2
    )c3ccc(O)cc3; CCOC(=O)C=Cc1ccc(cc1)C(=C2
    CCCCC2)c3ccc(cc3)O; Oc1ccc(cc1)\C(=C2/CC
    CCC2)c3ccc([C@H]=CC(=O)OCC)cc3    		 ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-enoate
    9144
    7FE
    CHEMBL3727843
    ZINC000584905463    		 1 C30 H29 Cl N4 O3 InChI=1S/C30H29ClN4O3/c1-
    20-17-32-30(31)33-28(20)2
    3-8-10-24(11-9-23)35(29(3
    8)26-13-12-25(36)16-27(26
    )37)19-22-6-4-21(5-7-22)1
    8-34-14-2-3-15-34/h4-13,1
    6-17,36-37H,2-3,14-15,18-
    19H2,1H3;
    WJKWCGYIPOTSBR-UHFFFAOYSA-N    		 Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CN4CCCC4
    )cc3)C(=O)c5ccc(O)cc5O; Cc1cnc(nc1c2ccc(
    cc2)N(Cc3ccc(cc3)CN4CCCC4)C(=O)c5ccc(cc5
    O)O)Cl    		 ~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
    9145
    7FF
    ZINC000006659310    		 4 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c1-15
    -11(14)13-6-2-3-8-7-9(12)
    4-5-10(8)13/h4-5,7H,2-3,6
    ,12H2,1H3;
    NRFKTHKRWVPCRM-UHFFFAOYSA-N    		 COC(=O)N1CCCc2c1ccc(c2)N; COC(=O)N1CCCc2
    cc(N)ccc12    		 methyl 6-azanyl-3,4-dihydro-2H-quinoline-1-carboxylate
    9146
    7FG    		 2 C27 H30 O3 InChI=1S/C27H30O3/c1-2-30
    -25(29)18-11-19-9-12-22(1
    3-10-19)27(23-14-16-24(28
    )17-15-23)26-20-5-3-6-21(
    26)8-4-7-20/h9-18,20-21,2
    8H,2-8H2,1H3/t20-,21+;
    RHVDRAUCYCKSOX-OYRHEFFESA-N    		 C1CCC\2CCCC1C/2=C(/c3ccc(\C=C\C(OCC)=O)c
    c3)c4ccc(cc4)O; CCOC(=O)C=Cc1ccc(cc1)C(=
    C2C3CCCC2CCC3)c4ccc(cc4)O; CCOC(=O)C=Cc1
    ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3
    CCC4    		 ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-hydroxyphenyl)methyl}phenyl)prop-2-enoate
    9147
    7FH
    CHEMBL3326436
    ZINC000034049831    		 1 C6 H4 F3 N O S InChI=1S/C6H4F3NOS/c7-6(8
    ,9)4-1-2-5(12)10(11)3-4/h
    1-3,11H;
    CWWMSAVJLUCBNA-UHFFFAOYSA-N    		 C1=CC(=S)N(C=C1C(F)(F)F)O; ON1C=C(C=CC1=
    S)C(F)(F)F; S=C1C=CC(=CN1O)C(F)(F)F    		 1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione
    9148
    7FI    		 4 C8 H16 O4 InChI=1S/C8H16O4/c1-5(2)3
    -4-6(9)7(10)8(11)12/h5-7,
    9-10H,3-4H2,1-2H3,(H,11,1
    2)/t6-,7-/m1/s1;
    GGZLDTFSYRKUEP-RNFRBKRXSA-N    		 CC(C)CC[CH](O)[CH](O)C(O)=O; CC(C)CCC(C(
    C(=O)O)O)O; CC(C)CC[C@@H](O)[C@@H](O)C(O
    )=O; CC(C)CC[C@H]([C@H](C(=O)O)O)O    		 (2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid;
    2R,3R-2,3-dihydroxy-6-methyl-heptanoate
    9149
    7FJ
    ZINC000584905375    		 2 C22 H18 O2 InChI=1S/C22H18O2/c23-20-
    9-5-15(6-10-20)22(16-7-11
    -21(24)12-8-16)19-13-17-3
    -1-2-4-18(17)14-19/h1-12,
    23-24H,13-14H2;
    GYIQBNATKDEJGJ-UHFFFAOYSA-N    		 Oc1ccc(cc1)C(=C2Cc3ccccc3C2)c4ccc(O)cc4;
    C1/C(Cc2c1cccc2)=C(/c3ccc(cc3)O)c4ccc(c
    c4)O; c1ccc2c(c1)CC(=C(c3ccc(cc3)O)c4ccc
    (cc4)O)C2    		 4,4'-[(1,3-dihydro-2H-inden-2-ylidene)methylene]diphenol
    9150
    7FK
    ZINC000095921284    		 1 C20 H26 Cl N O4 InChI=1S/C20H26ClNO4/c1-2
    2-11-9-7-5-3-2-4-6-8-10-1
    4(23)12-15-18(20(22)26)16
    (24)13-17(25)19(15)21/h5,
    7,13,24-25H,2-4,6,8-12H2,
    1H3/b7-5+;
    UIQMIQCVIZUPCD-FNORWQNLSA-N    		 CN1CCC=CCCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1
    =O; CN1CCC=CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)
    c2C1=O; CN1CC/C=C/CCCCCCC(=O)Cc2c(Cl)c(O
    )cc(O)c2C1=O; O=C2c1c(O)cc(O)c(Cl)c1CC(=
    O)CCCCCCC=CCCN2C; CN1CC/C=C/CCCCCCC(=O)C
    c2c(c(cc(c2Cl)O)O)C1=O    		 15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione
    9151
    7FL
    CHEMBL154947    		 2 C20 H22 O2 InChI=1S/C20H22O2/c21-18-
    11-7-16(8-12-18)20(15-5-3
    -1-2-4-6-15)17-9-13-19(22
    )14-10-17/h7-14,21-22H,1-
    6H2;
    XVTAYJKFHUKWSR-UHFFFAOYSA-N    		 c1cc(ccc1C(=C2CCCCCC2)c3ccc(cc3)O)O; Oc1
    ccc(cc1)C(=C2CCCCCC2)c3ccc(O)cc3; Oc1ccc
    (cc1)\C(=C2\CCCCCC2)c3ccc(O)cc3    		 4,4'-(cycloheptylidenemethylene)diphenol
    9152
    7FM
    CHEMBL3889951
    ZINC000584905367    		 1 C25 H26 F3 N7 O3 S InChI=1S/C25H26F3N7O3S/c1
    -39(37,38)35-11-3-2-6-21(
    36)34-12-9-16-13-18(7-8-2
    0(16)34)32-24-31-15-19(25
    (26,27)28)22(33-24)30-14-
    17-5-4-10-29-23(17)35/h4-
    5,7-8,10,13,15H,2-3,6,9,1
    1-12,14H2,1H3,(H2,30,31,3
    2,33);
    FOLRUTAUDNCQAE-UHFFFAOYSA-N    		 C[S](=O)(=O)N1CCCCC(=O)[N@]2CCc3cc(Nc4nc
    c(c(NCc5cccnc15)n4)C(F)(F)F)ccc23; CS(=O
    )(=O)N1CCCCC(=O)N2CCc3c2ccc(c3)Nc4ncc(c(
    n4)NCc5c1nccc5)C(F)(F)F; C[S](=O)(=O)N1C
    CCCC(=O)[N]2CCc3cc(Nc4ncc(c(NCc5cccnc15)
    n4)C(F)(F)F)ccc23; c4c2Nc1ncc(c(n1)NCc5c
    (N(CCCCC(N3c(c(c2)CC3)c4)=O)S(=O)(=O)C)n
    ccc5)C(F)(F)F    		 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one
    9153
    7FN
    ZINC000001672226    		 11 C6 H4 O5 InChI=1S/C6H4O5/c7-5(8)3-
    1-2-4(11-3)6(9)10/h1-2H,(
    H,7,8)(H,9,10);
    CHTHALBTIRVDBM-UHFFFAOYSA-N    		 c1cc(oc1C(=O)O)C(=O)O; OC(=O)c1oc(cc1)C(
    O)=O; OC(=O)c1ccc(o1)C(O)=O    		 2,5 Furan Dicarboxylic Acid
    9154
    7FO
    ZINC000584905368    		 2 C24 H19 I O6 S InChI=1S/C24H19IO6S/c25-1
    6-5-11-19(12-6-16)31-32(2
    8,29)21-13-20-22(14-1-7-1
    7(26)8-2-14)23(24(21)30-2
    0)15-3-9-18(27)10-4-15/h1
    -12,20-21,24,26-27H,13H2/
    t20-,21+,24+/m0/s1;
    FWEJGVBPHYGBQX-YZUZCNPQSA-N    		 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)
    (=O)Oc4ccc(I)cc4)c5ccc(O)cc5; c1cc(ccc1C
    2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)I)c5cc
    c(cc5)O)O; Oc1ccc(cc1)C2=C([C@@H]3O[C@H]
    2C[C@H]3[S](=O)(=O)Oc4ccc(I)cc4)c5ccc(O)
    cc5; C2(=C(c1ccc(O)cc1)C3C(CC2O3)S(Oc4cc
    c(I)cc4)(=O)=O)c5ccc(cc5)O; c1cc(ccc1C2=
    C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4cc
    c(cc4)I)c5ccc(cc5)O)O    		 4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    9155
    7FP
    ZINC000584905403    		 2 C26 H23 N O7 S InChI=1S/C26H23NO7S/c1-15
    (28)27-18-6-12-21(13-7-18
    )34-35(31,32)23-14-22-24(
    16-2-8-19(29)9-3-16)25(26
    (23)33-22)17-4-10-20(30)1
    1-5-17/h2-13,22-23,26,29-
    30H,14H2,1H3,(H,27,28)/t2
    2-,23+,26+/m0/s1;
    MNNBNPWDCGOXMP-PPJWLVRDSA-N    		 CC(=O)Nc1ccc(cc1)OS(=O)(=O)C2CC3C(=C(C2O
    3)c4ccc(cc4)O)c5ccc(cc5)O; CC(=O)Nc1ccc(
    cc1)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2
    O3)c4ccc(cc4)O)c5ccc(cc5)O; C1(=C(C2C(CC
    1O2)S(Oc3ccc(NC(=O)C)cc3)(=O)=O)c4ccc(cc
    4)O)c5ccc(cc5)O; CC(=O)Nc1ccc(O[S](=O)(=
    O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5cc
    c(O)cc5)cc1; CC(=O)Nc1ccc(O[S](=O)(=O)[C
    @@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5c
    cc(O)cc5)cc1    		 4-(acetylamino)phenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    9156
    7FQ
    ZINC000584905350    		 2 C26 H32 O3 InChI=1S/C26H32O3/c1-26-1
    2-11-22-21-10-6-19(27)14-
    17(21)5-9-23(22)24(26)15-
    18(25(26)28)13-16-3-7-20(
    29-2)8-4-16/h3-4,6-8,10,1
    4,18,22-25,27-28H,5,9,11-
    13,15H2,1-2H3/t18-,22+,23
    +,24-,25-,26-/m0/s1;
    BREKPNLFASZYNM-NIPAYODJSA-N    		 c1cc2c(cc1O)CCC3C2CCC4(C3CC(C4O)Cc5ccc(c
    c5)OC)C; COc1ccc(C[CH]2C[CH]3[CH]4CCc5cc
    (O)ccc5[CH]4CC[C]3(C)[CH]2O)cc1; CC12CCC
    3c4ccc(cc4CCC3C1CC(C2O)Cc5ccc(cc5)OC)O;
    C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    C[C@@H]([C@@H]2O)Cc5ccc(cc5)OC)O; COc1cc
    c(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H
    ]4CC[C@]3(C)[C@H]2O)cc1    		 (9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol
    9157
    7FR
    ZINC000584905356    		 2 C27 H33 N O InChI=1S/C27H33NO/c1-17(2
    )18-4-7-20(8-5-18)28-26-1
    3-12-25-24-10-6-19-16-21(
    29)9-11-22(19)23(24)14-15
    -27(25,26)3/h4-5,7-9,11,1
    6-17,23-25,29H,6,10,12-15
    H2,1-3H3/b28-26-/t23-,24-
    ,25+,27+/m1/s1;
    CTWOLQRQVWTFGD-WTQQAOPHSA-N    		 c1cc3c(cc1O)CCC4C2CCC(\C2(C)CCC34)=N\c5c
    cc(cc5)C(C)C; CC(C)c1ccc(cc1)/N=C\2/CC[C
    @@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O
    )C; CC(C)c1ccc(cc1)N=C2CCC3C2(CCC4C3CCc5
    c4ccc(c5)O)C; CC(C)c1ccc(cc1)N=C2CC[CH]3
    [CH]4CCc5cc(O)ccc5[CH]4CC[C]23C; CC(C)c1
    ccc(cc1)N=C2CC[C@H]3[C@@H]4CCc5cc(O)ccc5
    [C@H]4CC[C@]23C    		 (9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol
    9158
    7FS
    ZINC000584905402    		 2 C27 H35 N O InChI=1S/C27H35NO/c1-17(2
    )18-4-7-20(8-5-18)28-26-1
    3-12-25-24-10-6-19-16-21(
    29)9-11-22(19)23(24)14-15
    -27(25,26)3/h4-5,7-9,11,1
    6-17,23-26,28-29H,6,10,12
    -15H2,1-3H3/t23-,24-,25+,
    26+,27+/m1/s1;
    LVNCYXCFAYKFQG-VKINHPFQSA-N    		 c1c(O)cc2c(c1)C3C(CC2)C4C(CC3)(C(CC4)Nc5
    ccc(cc5)C(C)C)C; CC(C)c1ccc(N[CH]2CC[CH]
    3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C)cc1; CC
    (C)c1ccc(N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)
    ccc5[C@H]4CC[C@]23C)cc1; CC(C)c1ccc(cc1)
    N[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc
    5c4ccc(c5)O)C; CC(C)c1ccc(cc1)NC2CCC3C2(
    CCC4C3CCc5c4ccc(c5)O)C    		 (9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol
    9159
    7FT
    CHEMBL3891745    		 1 C22 H22 Cl N5 O InChI=1S/C22H22ClN5O/c1-1
    3-10-25-17(14(2)19(13)29-
    3)12-28-11-16(9-15-7-5-4-
    6-8-15)18-20(23)26-22(24)
    27-21(18)28/h4-8,10-11H,9
    ,12H2,1-3H3,(H2,24,26,27);
    CBDCNHPEKJZUHT-UHFFFAOYSA-N    		 Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)Cc4
    ccccc4; COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(
    Cl)nc(N)nc24)c1C    		 4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
    9160
    7FU
    CHEMBL3092385
    ZINC000008729882    		 2 C8 H9 N5 O S InChI=1S/C8H9N5OS/c9-12-7
    (14)4-1-2-5-6(3-4)15-8(11
    -5)13-10/h1-3H,9-10H2,(H,
    11,13)(H,12,14);
    JTWKTGKIUURTLG-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)NN)sc(n2)NN; NNC(=O)c1ccc
    2nc(NN)sc2c1    		 2-Hydrazino-1,3-benzothiazole-6-carbohydrazide
    9161
    7FV
    CHEMBL3716663
    ZINC000584905478    		 1 C27 H24 N2 O3 InChI=1S/C27H24N2O3/c1-16
    -13-18-5-3-4-6-23(18)28-2
    6(16)20-9-12-24-19(14-20)
    8-7-17(2)29(24)27(32)22-1
    1-10-21(30)15-25(22)31/h3
    -6,9-15,17,30-31H,7-8H2,1
    -2H3/t17-/m0/s1;
    ZPNZQVNPYMEKML-KRWDZBQOSA-N    		 Cc1cc2ccccc2nc1c3ccc4c(c3)CCC(N4C(=O)c5c
    cc(cc5O)O)C; Cc1cc2ccccc2nc1c3ccc4c(c3)C
    C[C@@H](N4C(=O)c5ccc(cc5O)O)C; C[CH]1CCc
    2cc(ccc2N1C(=O)c3ccc(O)cc3O)c4nc5ccccc5c
    c4C; C[C@H]1CCc2cc(ccc2N1C(=O)c3ccc(O)cc
    3O)c4nc5ccccc5cc4C    		 [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone
    9162
    7FW
    CHEMBL3731789
    ZINC000584905477    		 1 C31 H26 N4 O4 InChI=1S/C31H26N4O4/c1-34
    (19-22-7-14-27-28(17-22)3
    3-16-15-32-27)30(38)23-8-
    10-24(11-9-23)35(20-21-5-
    3-2-4-6-21)31(39)26-13-12
    -25(36)18-29(26)37/h2-18,
    36-37H,19-20H2,1H3;
    ZFKNKAYLMPNXQG-UHFFFAOYSA-N    		 CN(Cc1ccc2nccnc2c1)C(=O)c3ccc(cc3)N(Cc4c
    cccc4)C(=O)c5ccc(O)cc5O; CN(Cc1ccc2c(c1)
    nccn2)C(=O)c3ccc(cc3)N(Cc4ccccc4)C(=O)c5
    ccc(cc5O)O    		 ~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide
    9163
    7FX
    ZINC000584905399    		 1 C14 H12 F3 N3 O3 InChI=1S/C14H12F3N3O3/c15
    -14(16,17)11-4-6-19(12-3-
    5-18-20(11)12)13(23)9-2-1
    -8(21)7-10(9)22/h1-3,5,7,
    11,21-22H,4,6H2/t11-/m0/s
    1;
    LQNBNBOAGAFNTE-NSHDSACASA-N    		 c1cc(c(cc1O)O)C(=O)N2CCC(n3c2ccn3)C(F)(F
    )F; c1cc(c(cc1O)O)C(=O)N2CC[C@H](n3c2ccn
    3)C(F)(F)F; Oc1ccc(c(O)c1)C(=O)N2CC[C@H]
    (n3nccc23)C(F)(F)F; Oc1ccc(c(O)c1)C(=O)N
    2CC[CH](n3nccc23)C(F)(F)F    		 [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
    9164
    7FY
    ZINC000584905346    		 1 C18 H15 N O4 S InChI=1S/C18H15NO4S/c20-1
    7-11-8-15(12-18(17)21)19-
    24(22,23)16-9-6-14(7-10-1
    6)13-4-2-1-3-5-13/h1-10,1
    9H,11-12H2;
    APAOLMVDZOWNQC-UHFFFAOYSA-N    		 O=C1CC=C(CC1=O)N[S](=O)(=O)c2ccc(cc2)c3c
    cccc3; c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC3=
    CCC(=O)C(=O)C3    		 ~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide
    9165
    7FZ
    ZINC000584905448    		 2 C17 H18 O2 InChI=1S/C17H18O2/c1-10-7
    -14(8-11(2)17(10)19)12-3-
    5-15-13(9-12)4-6-16(15)18
    /h3,5,7-9,16,18-19H,4,6H2
    ,1-2H3/t16-/m0/s1;
    UCXWFKNKSWDWCD-INIZCTEOSA-N    		 Cc1cc(cc(C)c1O)c2ccc3[CH](O)CCc3c2; Oc1c
    (cc(cc1C)c3cc2CCC(c2cc3)O)C; Cc1cc(cc(c1
    O)C)c2ccc3c(c2)CCC3O; Cc1cc(cc(c1O)C)c2c
    cc3c(c2)CC[C@@H]3O; Cc1cc(cc(C)c1O)c2ccc
    3[C@@H](O)CCc3c2    		 (1S)-5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol
    9166
    7G0
    CHEMBL460833
    ZINC000040862192    		 2 C16 H22 O2 InChI=1S/C16H22O2/c1-16-9
    -8-12(10-13(16)4-7-15(16)
    18)11-2-5-14(17)6-3-11/h2
    -3,5-6,12-13,15,17-18H,4,
    7-10H2,1H3/t12-,13-,15-,1
    6-/m0/s1;
    CEOUGJNTPKXUFS-SDADXPQNSA-N    		 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]2O)c3ccc
    (O)cc3; CC12CCC(CC1CCC2O)c3ccc(cc3)O; C[
    C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3; C
    [C@]12CC[C@@H](C[C@@H]1CC[C@@H]2O)c3ccc(
    cc3)O; c1c(ccc(c1)C2CC3C(CC2)(C(CC3)O)C)
    O    		 (1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
    9167
    7G1
    CHEMBL2029656
    ZINC000084757622    		 2 C18 H24 O2 InChI=1S/C18H24O2/c1-17-8
    -9-18(11-13(17)2-5-16(17)
    20)7-6-12-10-14(19)3-4-15
    (12)18/h3-4,10,13,16,19-2
    0H,2,5-9,11H2,1H3/t13-,16
    -,17-,18-/m0/s1;
    BGBMCMKSOQATFR-MGHWNKPDSA-N    		 C[C@]12CC[C@@]3(CCc4c3ccc(c4)O)C[C@@H]1C
    C[C@@H]2O; C1C4(CC2C(C1)(C)C(O)CC2)c3ccc
    (O)cc3CC4; C[C]12CC[C]3(CCc4cc(O)ccc34)C
    [CH]1CC[CH]2O; C[C@]12CC[C@@]3(CCc4cc(O)
    ccc34)C[C@@H]1CC[C@@H]2O; CC12CCC3(CCc4c
    3ccc(c4)O)CC1CCC2O    		 (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol
    9168
    7G2
    CHEMBL475278
    ZINC000040935964    		 3 C13 H10 F N O3 InChI=1S/C13H10FNO3/c14-1
    1-6-9(2-4-13(11)17)8-1-3-
    12(16)10(5-8)7-15-18/h1-7
    ,16-18H/b15-7+;
    ZDSSMGFPICRDHW-VIZOYTHASA-N    		 Oc1c(cc(cc1)c2ccc(c(c2)\C=N\O)O)F; ON=Cc
    1cc(ccc1O)c2ccc(O)c(F)c2; O/N=C/c1cc(ccc
    1O)c2ccc(O)c(F)c2; c1cc(c(cc1c2ccc(c(c2)
    F)O)/C=N/O)O; c1cc(c(cc1c2ccc(c(c2)F)O)C
    =NO)O    		 3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
    9169
    7G3
    ZINC000584905390    		 2 C13 H11 N O3 InChI=1S/C13H11NO3/c15-12
    -4-1-9(2-5-12)10-3-6-13(1
    6)11(7-10)8-14-17/h1-8,15
    -17H/b14-8-;
    INQGQXOIWVULMW-ZSOIEALJSA-N    		 Oc2ccc(c1cc(\C=N/O)c(O)cc1)cc2; c1cc(ccc
    1c2ccc(c(c2)C=NO)O)O; c1cc(ccc1c2ccc(c(c
    2)/C=N\O)O)O; ON=Cc1cc(ccc1O)c2ccc(O)cc2
    ; O\N=C/c1cc(ccc1O)c2ccc(O)cc2    		 3-[(Z)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
    9170
    7G4    		 2 C10 H10 Ru InChI=1S/2C5H5.Ru/c2*1-2-
    4-5-3-1;/h2*1-5H;;
    BKEJVRMLCVMJLG-UHFFFAOYSA-N    		 C1%12C%11C4C35; C12C3[Ru]1456789(C2C4C53
    )C1C6C7C8C91; [Ru].C1CCCC1.C2CCCC2    		 ruthenocene;
    bis[(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
    9171
    7G5
    ZINC000584905466    		 4 C16 H14 O4 S InChI=1S/C16H14O4S/c17-13
    -5-1-11(2-6-13)15-9-21(19
    ,20)10-16(15)12-3-7-14(18
    )8-4-12/h1-8,17-18H,9-10H
    2;
    WTIPNJGTHSVJRN-UHFFFAOYSA-N    		 c1cc(ccc1C2=C(CS(=O)(=O)C2)c3ccc(cc3)O)O
    ; Oc1ccc(cc1)C2=C(C[S](=O)(=O)C2)c3ccc(O
    )cc3; c1cc(O)ccc1C=2CS(CC=2c3ccc(cc3)O)(
    =O)=O    		 3,4-bis(4-hydroxyphenyl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
    9172
    7G6
    CHEMBL2057918
    ZINC000072319591    		 1 C35 H35 F N6 O3 InChI=1S/C35H35FN6O3/c1-3
    9-12-14-41(15-13-39)26-8-
    9-32(37-19-26)38-30-18-25
    (20-40(2)34(30)44)27-4-3-
    5-31(28(27)21-43)42-11-10
    -23-16-24(22-6-7-22)17-29
    (36)33(23)35(42)45/h3-5,8
    -11,16-20,22,43H,6-7,12-1
    5,21H2,1-2H3,(H,37,38);
    ZTUJNJAKTLHBEX-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4ccc
    c(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2;
    CN1CCN(CC1)c2ccc(nc2)NC3=CC(=CN(C3=O)C)c
    4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)C7CC7    		 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one
    9173
    7G7    		 1 C34 H37 F N8 O3 InChI=1S/C34H37FN8O3/c1-3
    4(2,3)23-14-22-18-38-43(3
    3(46)30(22)26(35)15-23)31
    -25(19-44)24(8-11-36-31)2
    7-16-28(32(45)42(5)40-27)
    39-29-7-6-21(17-37-29)20-
    9-12-41(4)13-10-20/h6-8,1
    1,14-18,20,44H,9-10,12-13
    ,19H2,1-5H3,(H,37,39);
    YPYHTXOIYCWSMJ-UHFFFAOYSA-N    		 CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(
    ccn3)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C6CCN(C
    C6)C)C)CO; CN1CCC(CC1)c2ccc(NC3=CC(=NN(C
    )C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(
    C)C)c4CO)nc2    		 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one
    9174
    7G8    		 1 C26 H24 F N7 O3 InChI=1S/C26H24FN7O3/c1-3
    -23(35)31-17-5-4-6-18(13-
    17)32-24-21(27)15-30-26(3
    4-24)33-16-7-9-19(10-8-16
    )37-20-11-12-29-22(14-20)
    25(36)28-2/h4-15H,3H2,1-2
    H3,(H,28,36)(H,31,35)(H2,
    30,32,33,34);
    JTYHXYSMSXOMLI-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3
    )Oc4ccnc(c4)C(=O)NC)F; CCC(=O)Nc1cccc(Nc
    2nc(Nc3ccc(Oc4ccnc(c4)C(=O)NC)cc3)ncc2F)
    c1    		 4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-carboxamide
    9175
    7G9
    ZINC000621431573    		 3 C22 H24 F N5 O3 InChI=1S/C22H24FN5O3/c1-3
    -20(29)25-16-5-4-6-17(13-
    16)26-21-19(23)14-24-22(2
    8-21)27-15-7-9-18(10-8-15
    )31-12-11-30-2/h4-10,13-1
    4H,3,11-12H2,1-2H3,(H,25,
    29)(H2,24,26,27,28);
    PGJVJMYAHWTULI-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)nc
    c2F)c1; CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc
    3ccc(cc3)OCCOC)F    		 ~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide
    9176
    7GA
    ZINC000002578837    		 0 C7 H14 O2 InChI=1S/C7H14O2/c1-5(2)4
    -6(3)7(8)9/h5-6H,4H2,1-3H
    3,(H,8,9)/t6-/m0/s1;
    XMKDPSQQDXTCCK-LURJTMIESA-N    		 CC(C)C[CH](C)C(O)=O; C[C@@H](CC(C)C)C(=O
    )O; CC(C)CC(C)C(=O)O; CC(C)C[C@H](C)C(O)
    =O    		 2,4-DIMETHYLPENTANAL
    9177
    7GB    		 2 C25 H24 N6 O3 InChI=1S/C25H24N6O3/c1-2-
    6-21(32)29-14-13-18(15-29
    )31-24-22(23(26)27-16-28-
    24)30(25(31)33)17-9-11-20
    (12-10-17)34-19-7-4-3-5-8
    -19/h2-12,16,18H,13-15H2,
    1H3,(H2,26,27,28)/b6-2+/t
    18-/m1/s1;
    ZHAZXTKPNSTGRP-OBNPVOHOSA-N    		 CC=CC(=O)N1CCC(C1)N2c3c(c(ncn3)N)N(C2=O)
    c4ccc(cc4)Oc5ccccc5; C/C=C/C(=O)N1CC[C@H
    ](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)
    ncnc25; C/C=C/C(=O)N1CC[C@H](C1)N2c3c(c(
    ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5; CC=CC
    (=O)N1CC[CH](C1)N2C(=O)N(c3ccc(Oc4ccccc4
    )cc3)c5c(N)ncnc25    		 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
    9178
    7GC
    CHEMBL1707026
    ZINC000000984004    		 2 C11 H11 N3 O3 S2 InChI=1S/C11H11N3O3S2/c1-
    8-2-4-9(5-3-8)19(16,17)14
    -10(15)13-11-12-6-7-18-11
    /h2-7H,1H3,(H2,12,13,14,1
    5);
    ZXPLKYLPCUVOFS-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2nccs2; Cc1c
    cc(cc1)[S](=O)(=O)NC(=O)Nc2sccn2; Cc1ccc
    (cc1)S(NC(Nc2sccn2)=O)(=O)=O    		 4-methyl-N-(thiazol-2-ylcarbamoyl)benzenesulfonamide;
    4-methyl-N-[(1,3-thiazol-2-yl)carbamoyl]benzene-1-sulfonamide
    9179
    7GD
    CHEMBL4753981    		 5 C12 H11 N5 InChI=1S/C12H11N5/c13-10-
    7-9(6-8-4-2-1-3-5-8)11-12
    (14-10)16-17-15-11/h1-5,7
    H,6H2,(H3,13,14,15,16,17);
    SGFFXIGIHATQNC-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2cc(nc3c2[nH]nn3)N; c1c(cccc
    1)Cc2cc(nc3c2nnn3)N; Nc1cc(Cc2ccccc2)c3[
    nH]nnc3n1    		 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    9180
    7GE    		 2 C7 H6 Cl5 N2 Ru InChI=1S/C7H6N2.5ClH.Ru/c
    1-2-4-7-6(3-1)5-8-9-7;;;;
    ;;/h1-5H,(H,8,9);5*1H;/q;
    ;;;;;+5/p-5;
    BDILZFSGPXXJCX-UHFFFAOYSA-I    		 c1ccc2c(c1)c[n+]([nH]2)[Ru-](Cl)(Cl)(Cl)
    (Cl)Cl; Cl[Ru-](Cl)(Cl)(Cl)(Cl)[n+]1[nH]
    c2ccccc2c1    		 pentakis(chloranyl)-(1~{H}-indazol-2-ium-2-yl)ruthenium(1-)
    9181
    7GF
    ZINC000584905449    		 1 C13 H13 Br N2 O3 S InChI=1S/C13H13BrN2O3S/c1
    -19-13(18)10(6-15)12-16(1
    1(17)7-20-12)9-4-2-8(14)3
    -5-9/h2-5H,6-7,15H2,1H3/b
    12-10-;
    UEDYOLMWFOHHRV-BENRWUELSA-N    		 COC(=O)C(/CN)=C/1SCC(=O)N/1c2ccc(Br)cc2;
    COC(=O)C(=C1N(C(=O)CS1)c2ccc(cc2)Br)CN;
    COC(=O)/C(=C\1/N(C(=O)CS1)c2ccc(cc2)Br)
    /CN; COC(=O)C(CN)=C1SCC(=O)N1c2ccc(Br)cc
    2    		 methyl (2Z)-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]propanoate
    9182
    7GG
    ZINC000584905436    		 1 C17 H20 N6 InChI=1S/C17H20N6/c1-3-23
    (4-2)11-10-14-15-16(19-12
    -18-15)22-17(21-14)20-13-
    8-6-5-7-9-13/h5-12H,3-4H2
    ,1-2H3,(H2,18,19,20,21,22
    )/b11-10-;
    SHKLUCMYFCYADL-KHPPLWFESA-N    		 CCN(CC)/C=C\c1c2c(nc[nH]2)nc(n1)Nc3ccccc
    3; CCN(CC)C=Cc1c2c(nc[nH]2)nc(n1)Nc3cccc
    c3; CCN(CC)C=Cc1nc(Nc2ccccc2)nc3nc[nH]c1
    3; CCN(CC)\C=C/c1nc(Nc2ccccc2)nc3nc[nH]c
    13    		 6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-purin-2-amine
    9183
    7GI
    CHEMBL4298138
    DB16826    		 2 C18 H18 F N5 O2 InChI=1S/C18H18FN5O2/c1-1
    0-8-20-18(25)14-9-21-24-6
    -5-16(23-17(14)24)22-11(2
    )13-7-12(19)3-4-15(13)26-
    10/h3-7,9-11H,8H2,1-2H3,(
    H,20,25)(H,22,23)/t10-,11
    +/m0/s1;
    FIKPXCOQUIZNHB-WDEREUQCSA-N    		 CC1CNC(=O)c2cnn3c2nc(cc3)NC(c4cc(ccc4O1)
    F)C; C[CH]1CNC(=O)c2cnn3ccc(N[CH](C)c4cc
    (F)ccc4O1)nc23; C[C@H]1CNC(=O)c2cnn3ccc(
    N[C@H](C)c4cc(F)ccc4O1)nc23; C[C@H]1CNC(
    =O)c2cnn3c2nc(cc3)N[C@@H](c4cc(ccc4O1)F)
    C    		 Repotrectinib;
    TPX-0005
    9184
    7GJ
    ZINC000584905386    		 1 C21 H26 N6 O2 InChI=1S/C21H26N6O2/c1-27
    (2)20(28)15-9-6-10-16(11-
    15)24-21-25-18-17(22-13-2
    3-18)19(26-21)29-12-14-7-
    4-3-5-8-14/h6,9-11,13-14H
    ,3-5,7-8,12H2,1-2H3,(H2,2
    2,23,24,25,26);
    HZNQONMMEIJNNU-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]
    cnc4n2)c1; CN(C)C(=O)c1cccc(c1)Nc2nc3c(c
    (n2)OCC4CCCCC4)[nH]cn3    		 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-benzamide
    9185
    7GK
    CHEMBL4074103    		 1 C18 H17 N5 InChI=1S/C18H17N5/c19-12-
    14-5-6-21-18-16(14)11-17(
    22-18)13-1-3-15(4-2-13)23
    -9-7-20-8-10-23/h1-6,11,2
    0H,7-10H2,(H,21,22);
    NVTWXXPKCOGVMK-UHFFFAOYSA-N    		 C1N(CCNC1)c2ccc(cc2)c4cc3c(nccc3C#N)n4;
    N#Cc1ccnc2[nH]c(cc12)c3ccc(cc3)N4CCNCC4;
    c1cc(ccc1c2cc3c(ccnc3[nH]2)C#N)N4CCNCC4    		 2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
    9186
    7GL
    CHEMBL4279157
    ZINC000584905437    		 2 C16 H18 N6 O InChI=1S/C16H18N6O/c1-9-4
    -10(2)6-11(5-9)20-14-7-12
    (18-3)16-19-8-13(15(17)23
    )22(16)21-14/h4-8,18H,1-3
    H3,(H2,17,23)(H,20,21);
    SNVFFECYFQEWTL-UHFFFAOYSA-N    		 c1c(cc(C)cc1C)Nc2nn3c(c(c2)NC)ncc3C(=O)N
    ; Cc1cc(cc(c1)Nc2cc(c3ncc(n3n2)C(=O)N)NC
    )C; CNc1cc(Nc2cc(C)cc(C)c2)nn3c(cnc13)C(
    N)=O    		 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
    9187
    7GM
    ZINC000230472418    		 1 C16 H23 N O S InChI=1S/C16H23NOS/c1-16(
    9-10-17(12-16)11-13-3-4-1
    3)18-14-5-7-15(19-2)8-6-1
    4/h5-8,13H,3-4,9-12H2,1-2
    H3/t16-/m1/s1;
    NBLYVOKOJMLIRY-MRXNPFEDSA-N    		 CC1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC; CSc1ccc
    (O[C]2(C)CCN(CC3CC3)C2)cc1; CSc1ccc(O[C@
    ]2(C)CCN(CC3CC3)C2)cc1; C[C@]1(CCN(C1)CC
    2CC2)Oc3ccc(cc3)SC    		 (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
    9188
    7GP
    CHEMBL1230565
    ZINC000016052005    		 1 C10 H17 N O8 InChI=1S/C10H17NO8/c1-2-1
    8-10(17)8(16)11-9-7(15)6(
    14)5(13)4(3-12)19-9/h4-7,
    9,12-15H,2-3H2,1H3,(H,11,
    16)/t4-,5-,6+,7-,9-/m1/s1;
    TVQLSCFCYGZTNJ-XSEHCYKFSA-N    		 CCOC(=O)C(=O)N[CH]1O[CH](CO)[CH](O)[CH](
    O)[CH]1O; O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)
    OCC; CCOC(=O)C(=O)N[C@H]1[C@@H]([C@H]([C
    @@H]([C@H](O1)CO)O)O)O; CCOC(=O)C(=O)NC1
    C(C(C(C(O1)CO)O)O)O; CCOC(=O)C(=O)N[C@@H
    ]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O    		 N-[ethoxy(oxo)acetyl]-beta-D-glucopyranosylamine;
    ETHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE;
    N-[ethoxy(oxo)acetyl]-beta-D-glucosylamine;
    N-[ethoxy(oxo)acetyl]-D-glucosylamine;
    N-[ethoxy(oxo)acetyl]-glucosylamine
    9189
    7GQ    		 1 C22 H20 Cl2 N8 O2 InChI=1S/C22H20Cl2N8O2/c1
    -10-27-9-32(29-10)12-3-4-
    13(14(23)6-12)22(33)28-18
    -11-2-5-16(18)31(8-11)21-
    19-17(15(24)7-26-21)20(25
    )30-34-19/h3-4,6-7,9,11,1
    6,18H,2,5,8H2,1H3,(H2,25,
    30)(H,28,33)/t11-,16-,18+
    /m0/s1;
    KWAYYBDVPSPGPN-SDDDUWNISA-N    		 Cc1ncn(n1)c2ccc(c(c2)Cl)C(=O)N[C@@H]3[C@
    H]4CC[C@@H]3N(C4)c5c6c(c(cn5)Cl)c(no6)N;
    Cc1ncn(n1)c2ccc(C(=O)N[C@@H]3[C@H]4CC[C
    @@H]3N(C4)c5ncc(Cl)c6c(N)noc56)c(Cl)c2;
    Clc2c1c(N)noc1c(nc2)N3CC4C(C3CC4)NC(c5cc
    c(cc5Cl)n6nc(nc6)C)=O; Cc1ncn(n1)c2ccc(c
    (c2)Cl)C(=O)NC3C4CCC3N(C4)c5c6c(c(cn5)Cl
    )c(no6)N; Cc1ncn(n1)c2ccc(C(=O)N[CH]3[CH
    ]4CC[CH]3N(C4)c5ncc(Cl)c6c(N)noc56)c(Cl)
    c2    		 N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide
    9190
    7GR    		 3 C17 H26 N3 O7 P InChI=1S/C17H26N3O7P/c1-1
    2(2)8-14(16(22)23)20-15(2
    1)9-19-28(25,26)11-18-17(
    24)27-10-13-6-4-3-5-7-13/
    h3-7,12,14H,8-11H2,1-2H3,
    (H,18,24)(H,20,21)(H,22,2
    3)(H2,19,25,26)/t14-/m0/s
    1;
    MOYNPRDFZGMZHZ-AWEZNQCLSA-N    		 CC(C)C[C@H](NC(=O)CN[P](O)(=O)CNC(=O)OCc
    1ccccc1)C(O)=O; CC(C)CC(C(=O)O)NC(=O)CNP
    (=O)(CNC(=O)OCc1ccccc1)O; CC(C)C[CH](NC(
    =O)CN[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O;
    CC(C)C[C@@H](C(=O)O)NC(=O)CNP(=O)(CNC(=
    O)OCc1ccccc1)O    		 (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid
    9191
    7GS
    CHEMBL3644620
    ZINC000146057035    		 1 C31 H31 F N8 O2 InChI=1S/C31H31FN8O2/c1-2
    -18-13-27(41)22(32)14-21(
    18)19-6-7-20-24(12-19)37-
    38-29(20)30-35-23-8-11-40
    (17-26(23)36-30)31(42)25-
    15-34-28(16-33-25)39-9-4-
    3-5-10-39/h6-7,12-16,41H,
    2-5,8-11,17H2,1H3,(H,35,3
    6)(H,37,38);
    XDJGNPSZQSWJCV-UHFFFAOYSA-N    		 CCc1cc(O)c(F)cc1c2ccc3c(c2)n[nH]c3c4[nH]
    c5CN(CCc5n4)C(=O)c6cnc(cn6)N7CCCCC7; CCc
    1cc(c(cc1c2ccc3c(c2)n[nH]c3c4[nH]c5c(n4)
    CCN(C5)C(=O)c6cnc(cn6)N7CCCCC7)F)O; c7c(
    c(c1cc2c(cc1)c(nn2)c4nc3CCN(Cc3n4)C(=O)c
    5ncc(nc5)N6CCCCC6)cc(c7O)F)CC    		 {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone
    9192
    7GT
    ZINC000584905467    		 2 C24 H30 N6 O3 S InChI=1S/C24H30N6O3S/c1-1
    7-9-12-30(15-21(17)28(2)2
    3-20-8-11-25-22(20)26-16-
    27-23)24(31)29-13-10-19(1
    4-29)34(32,33)18-6-4-3-5-
    7-18/h3-8,11,16-17,19,21H
    ,9-10,12-15H2,1-2H3,(H,25
    ,26,27)/t17-,19-,21+/m1/s
    1;
    XEFTYQOQZCRKHD-QFUCXCTJSA-N    		 C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=
    O)N4CC[CH](C4)[S](=O)(=O)c5ccccc5; CC1CC
    N(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCC(C4)
    S(=O)(=O)c5ccccc5; C[C@@H]1CCN(C[C@@H]1N
    (C)c2ncnc3[nH]ccc23)C(=O)N4CC[C@H](C4)[S
    ](=O)(=O)c5ccccc5; C[C@@H]1CCN(C[C@@H]1N
    (C)c2c3cc[nH]c3ncn2)C(=O)N4CC[C@H](C4)S(
    =O)(=O)c5ccccc5; c1cccc(c1)S(C5CCN(C(N2C
    CC(C(C2)N(C)c4c3ccnc3ncn4)C)=O)C5)(=O)=O    		 {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone
    9193
    7GU
    ZINC000058632343    		 0 C11 H15 N4 O7 P InChI=1S/C11H15N4O7P/c12-
    11-13-9-5(10(17)14-11)1-2
    -15(9)8-3-6(16)7(22-8)4-2
    1-23(18,19)20/h1-2,6-8,16
    H,3-4H2,(H2,18,19,20)(H3,
    12,13,14,17)/t6-,7+,8+/m0
    /s1;
    XSAPYRXAHBJNQR-XLPZGREQSA-N    		 NC1=Nc2n(ccc2C(=O)N1)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)O3; NC1=Nc2n(ccc2C(=O)N1)[C
    @H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3; c1
    cn(c2c1C(=O)NC(=N2)N)C3CC(C(O3)COP(=O)(O
    )O)O; c1cn(c2c1C(=O)NC(=N2)N)[C@H]3C[C@@
    H]([C@H](O3)COP(=O)(O)O)O; O=C1c2c(N=C(N
    )N1)n(cc2)C3OC(C(O)C3)COP(=O)(O)O    		 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    9194
    7GV
    CHEMBL4068357
    ZINC000003965914    		 2 C18 H26 N6 O InChI=1S/C18H26N6O/c1-13-
    6-10-24(18(25)23-8-3-4-9-
    23)11-15(13)22(2)17-14-5-
    7-19-16(14)20-12-21-17/h5
    ,7,12-13,15H,3-4,6,8-11H2
    ,1-2H3,(H,19,20,21)/t13-,
    15+/m1/s1;
    RONMOMUOZGIDET-HIFRSBDPSA-N    		 CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CC
    CC4; C3CC(C(N(C)c2c1c(ncc1)ncn2)CN3C(=O)
    N4CCCC4)C; C[C@@H]1CCN(C[C@@H]1N(C)c2ncn
    c3[nH]ccc23)C(=O)N4CCCC4; C[C@@H]1CCN(C[
    C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCCC4;
    C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(
    =O)N4CCCC4    		 {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone
    9195
    7GW    		 0 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(12-2)6(10)11/h2-
    11H,1H2/t2-,3+,4+,5+/m0/s
    1;
    IRLQCNDEPRBYOU-NRXMZTRTSA-N    		 C([C@H]1[C@H]([C@H]([C@@H](O1)C(O)O)O)O)
    O; C(C1C(C(C(O1)C(O)O)O)O)O; OC[CH]1O[CH
    ](C(O)O)[CH](O)[CH]1O; OC[C@@H]1O[C@@H](
    C(O)O)[C@H](O)[C@@H]1O    		 (2~{R},3~{R},4~{S},5~{S})-2-[bis(oxidanyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
    9196
    7GX
    CHEMBL4101534
    ZINC000584905357    		 1 C22 H20 N4 O2 InChI=1S/C22H20N4O2/c1-3-
    14-10-17(27)7-9-18(14)15-
    5-8-19-20(11-15)25-26-21(
    19)22(28)24-16-6-4-13(2)2
    3-12-16/h4-12,27H,3H2,1-2
    H3,(H,24,28)(H,25,26);
    CUKXYSDQFPFABZ-UHFFFAOYSA-N    		 CCc1cc(ccc1c2ccc3c(c2)[nH]nc3C(=O)Nc4ccc
    (nc4)C)O; CCc1cc(O)ccc1c2ccc3c([nH]nc3C(
    =O)Nc4ccc(C)nc4)c2; c1c(c(ccc1O)c4cc3nnc
    (C(Nc2ccc(C)nc2)=O)c3cc4)CC    		 6-(2-ethyl-4-hydroxyphenyl)-N-(6-methylpyridin-3-yl)-1H-indazole-3-carboxamide
    9197
    7GY
    CHEMBL4096219
    ZINC000584905407    		 1 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c1-2-
    9-7-11(20)4-6-12(9)10-3-5
    -13-14(8-10)18-19-15(13)1
    6(17)21/h3-8,20H,2H2,1H3,
    (H2,17,21)(H,18,19);
    MSKMVINDTCVTEK-UHFFFAOYSA-N    		 c1c(c(ccc1O)c2ccc3c(c2)nnc3C(=O)N)CC; CC
    c1cc(ccc1c2ccc3c(c2)[nH]nc3C(=O)N)O; CCc
    1cc(O)ccc1c2ccc3c([nH]nc3C(N)=O)c2    		 6-(2-ethyl-4-hydroxyphenyl)-1H-indazole-3-carboxamide
    9198
    7GZ
    CHEMBL3928932
    ZINC000167235280    		 2 C22 H18 N4 O InChI=1S/C22H18N4O/c1-2-1
    3-11-15(27)8-10-16(13)14-
    7-9-17-20(12-14)25-26-21(
    17)22-23-18-5-3-4-6-19(18
    )24-22/h3-12,27H,2H2,1H3,
    (H,23,24)(H,25,26);
    CSLGOZXFBHTYAA-UHFFFAOYSA-N    		 CCc1cc(O)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc
    c5n4)c2; CCc1cc(ccc1c2ccc3c(c2)[nH]nc3c4
    [nH]c5ccccc5n4)O; c5c(ccc(c1ccc4c(c1)nnc
    4c3nc2ccccc2n3)c5CC)O    		 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol
    9199
    7H0
    CHEMBL3799694
    ZINC000584905405    		 2 C15 H13 Cl F3 N5 O2 S InChI=1S/C15H13ClF3N5O2S/
    c1-3-20-13(26)12-7(2)27-1
    4-21-8(4-11(25)24(12)14)6
    -23-10(16)5-9(22-23)15(17
    ,18)19/h4-5H,3,6H2,1-2H3,
    (H,20,26);
    MQDBLHZAPZLITE-UHFFFAOYSA-N    		 C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cn3c(Cl)
    cc(n3)C(F)(F)F)NCC; CCNC(=O)C1=C(SC2=NC(
    =CC(=O)N12)Cn3c(cc(n3)C(F)(F)F)Cl)C; CCN
    C(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cn3nc(cc3C
    l)C(F)(F)F    		 7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
    9200
    7H1
    CHEMBL1934890
    ZINC000040163586    		 4 C14 H8 F12 N2 O3 InChI=1S/C14H8F12N2O3/c15
    -9(16,7(29)27-6-4-2-1-3-5
    -6)11(19,20)13(23,24)14(2
    5,26)12(21,22)10(17,18)8(
    30)28-31/h1-5,31H,(H,27,2
    9)(H,28,30);
    PVEUUUJZCFCCIZ-UHFFFAOYSA-N    		 ONC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(
    F)C(F)(F)C(=O)Nc1ccccc1; c1ccc(cc1)NC(=O
    )C(C(C(C(C(C(C(=O)NO)(F)F)(F)F)(F)F)(F)F
    )(F)F)(F)F    		 2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide
    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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