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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    9601 7S9
    ZINC000261090484    		 1 C17 H24 N4 InChI=1S/C17H24N4/c1-13-8
    -16(20-17(18)9-13)5-4-14-
    10-15(12-19-11-14)6-7-21(
    2)3/h8-12H,4-7H2,1-3H3,(H
    2,18,20);
    DKMOHXHCZRXLEY-UHFFFAOYSA-N    		 CN(C)CCc1cncc(CCc2cc(C)cc(N)n2)c1; Cc1cc
    (nc(c1)N)CCc2cc(cnc2)CCN(C)C    		 6-[2-[5-[2-(dimethylamino)ethyl]pyridin-3-yl]ethyl]-4-methyl-pyridin-2-amine
    9602 7SA 2 C44 H74 N2 O30 InChI=1S/C44H74N2O30/c1-1
    0-19(45-14-3-12(5-47)21(5
    2)26(57)22(14)53)24(55)32
    (63)41(68-10)74-38-17(8-5
    0)71-43(34(65)29(38)60)73
    -36-13(6-48)4-15(23(54)27
    (36)58)46-20-11(2)69-42(3
    3(64)25(20)56)75-39-18(9-
    51)72-44(35(66)30(39)61)7
    6-37-16(7-49)70-40(67)31(
    62)28(37)59/h3-4,10-11,14
    -67H,5-9H2,1-2H3/t10-,11-
    ,14+,15+,16-,17-,18-,19-,
    20-,21-,22+,23+,24+,25+,2
    6+,27-,28-,29-,30-,31-,32
    -,33-,34-,35-,36-,37-,38-
    ,39-,40-,41-,42-,43-,44-/
    m1/s1;
    DPMZCIRBUMLZIZ-BKAOIQCJSA-N    		 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(C
    =C3CO)NC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC
    6C(OC(C(C6O)O)O)CO)CO)C)O)O)CO)O)O)NC7C=
    C(C(C(C7O)O)O)CO; C[CH]1O[CH](O[CH]2[CH]
    (O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH
    ](O)[CH](N[CH]4[CH](C)O[CH](O[CH]5[CH](O
    )[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](
    O)[CH](O)O[CH]6CO)[CH](O)[CH]4O)C=C3CO)[
    CH](O)[CH](O)[CH]1N[CH]7C=C(CO)[CH](O)[C
    H](O)[CH]7O; C[C@@H]1[C@H]([C@@H]([C@H](
    [C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C
    @H]2O)O)O[C@H]3[C@@H]([C@H]([C@H](C=C3CO
    )N[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)
    O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O
    [C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)C
    O)CO)C)O)O)CO)O)O)N[C@H]7C=C([C@H]([C@@H
    ]([C@H]7O)O)O)CO; C[C@H]1O[C@H](O[C@H]2[
    C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3
    [C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C
    )O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[
    C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O
    )O[C@@H]6CO)[C@H](O)[C@H]4O)C=C3CO)[C@H]
    (O)[C@@H](O)[C@@H]1N[C@H]7C=C(CO)[C@@H](
    O)[C@H](O)[C@H]7O    		 ACARBOSE DERIVED HEPTASACCHARIDE;
    (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-3-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-5,6-bis(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-oxane-2,3,4-triol
    9603 7SB
    ZINC000013844096    		 9 C13 H11 Cl N4 O InChI=1S/C13H11ClN4O/c14-
    10-5-3-9(4-6-10)8-15-13-1
    6-12(17-18-13)11-2-1-7-19
    -11/h1-7H,8H2,(H2,15,16,1
    7,18);
    IRHUOSKJHRHZKH-UHFFFAOYSA-N    		 Clc1ccc(cc1)CNc2nnc(n2)c3occc3; Clc1ccc(
    CNc2n[nH]c(n2)c3occc3)cc1; c1cc(oc1)c2[n
    H]nc(n2)NCc3ccc(cc3)Cl    		 N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
    9604 7SC 1 C21 H19 Cl N6 O2 InChI=1S/C21H19ClN6O2/c22
    -16-12-23-9-7-17(16)25-18
    (29)13-28-11-8-15-19(28)2
    6-21(27-20(15)30)24-10-6-
    14-4-2-1-3-5-14/h1-5,7-9,
    11-12H,6,10,13H2,(H,23,25
    ,29)(H2,24,26,27,30);
    PYOLWRAPHCCKEJ-UHFFFAOYSA-N    		 c1ccc(cc1)CCNC2=Nc3c(ccn3CC(=O)Nc4ccncc4
    Cl)C(=O)N2; Clc1cnccc1NC(=O)Cn1ccc2C(=O)
    NC(=Nc21)NCCc1ccccc1; Clc1cnccc1NC(=O)Cn
    2ccc3C(=O)NC(=Nc23)NCCc4ccccc4    		 N-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)amino]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9605 7SD
    CHEMBL3907471    		 2 C23 H25 N7 O InChI=1S/C23H25N7O/c1-16-
    10-22(24)28-17(2)21(16)12
    -25-23(31)20-11-27-30(15-
    20)14-19-6-4-18(5-7-19)13
    -29-9-3-8-26-29/h3-11,15H
    ,12-14H2,1-2H3,(H2,24,28)
    (H,25,31);
    OINOKQVNBGAIMA-UHFFFAOYSA-N    		 Cc1cc(N)nc(C)c1CNC(=O)c2cnn(Cc3ccc(Cn4cc
    cn4)cc3)c2; Cc1c(c(C)nc(c1)N)CNC(c4cnn(C
    c3ccc(Cn2nccc2)cc3)c4)=O; Cc1cc(nc(c1CNC
    (=O)c2cnn(c2)Cc3ccc(cc3)Cn4cccn4)C)N    		 N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide
    9606 7SE 2 C11 H10 N4 O2 InChI=1S/C11H10N4O2/c16-1
    0-6-5-9(11(17)12-10)15-13
    -7-3-1-2-4-8(7)14-15/h1-4
    ,9H,5-6H2,(H,12,16,17)/t9
    -/m0/s1;
    QFGWCBAWFMYBCK-VIFPVBQESA-N    		 O=C1CC[CH](n2nc3ccccc3n2)C(=O)N1; c1ccc2
    c(c1)nn(n2)[C@H]3CCC(=O)NC3=O; c1ccc2c(c
    1)nn(n2)C3CCC(=O)NC3=O; O=C1CC[C@H](n2nc
    3ccccc3n2)C(=O)N1    		 (3S)-3-(benzotriazol-2-yl)piperidine-2,6-dione
    9607 7SF 0 C7 H4 Cl F3 O3 S InChI=1S/C7H4ClF3O3S/c8-6
    -2-1-4(15(12,13)14)3-5(6)
    7(9,10)11/h1-3H,(H,12,13,
    14);
    SUQWINLDJOTVAP-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)O)C(F)(F)F)Cl; O[S](=
    O)(=O)c1ccc(Cl)c(c1)C(F)(F)F    		 4-chloranyl-3-(trifluoromethyl)benzenesulfonic acid
    9608 7SG
    ZINC000584905450    		 8 C24 H35 N4 O19 P3 InChI=1S/C24H35N4O19P3/c1
    -10-7-28(24(34)27-22(10)3
    3)17-4-15(29)16(45-17)9-4
    3-49(38,39)47-50(40,41)46
    -23-21(32)18(20(31)12(3)4
    4-23)26-6-14-13(8-42-48(3
    5,36)37)5-25-11(2)19(14)3
    0/h5-7,12,15-18,20-21,23,
    29-32H,4,8-9H2,1-3H3,(H,3
    8,39)(H,40,41)(H,27,33,34
    )(H2,35,36,37)/b26-6+/t12
    -,15+,16-,17-,18+,20+,21-
    ,23-/m1/s1;
    UJDWKFAFGYHSFM-QBLVGKJYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O
    )OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=
    O)NC4=O)C)O)C)O)O; C[CH]1O[CH](O[P](O)(=
    O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(
    C)C(=O)NC3=O)[CH](O)[CH](N=Cc4c(O)c(C)nc
    c4CO[P](O)(O)=O)[CH]1O; O=P(O)(OCc1c(c(O
    )c(C)nc1)\C=N\C4C(O)C(OC(OP(OP(OCC3OC(N2
    C(NC(=O)C(=C2)C)=O)CC3O)(O)=O)(O)=O)C4O)
    C)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]
    2[C@H]([C@H](O[C@@H]([C@@H]2O)OP(=O)(O)O
    P(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(
    C(=O)NC4=O)C)O)C)O)O; C[C@H]1O[C@H](O[P]
    (O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]
    2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N=C
    c4c(O)c(C)ncc4CO[P](O)(O)=O)[C@H]1O    		 (2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
    9609 7SH 1 C27 H19 Cl N8 O3 InChI=1S/C27H19ClN8O3/c1-
    34-13-17(11-32-34)3-2-8-3
    5-16-31-26-25(27(35)39)20
    (18-4-5-23(37)19(9-18)10-
    29)14-36(26)15-24(38)33-2
    2-6-7-30-12-21(22)28/h4-7
    ,9,11-14,16,37H,8,15H2,1H
    3,(H,30,33,38);
    BLTGTNLANXRGML-UHFFFAOYSA-N    		 Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl
    )cc(c5ccc(O)c(c5)C#N)c3C2=O; Cn1cc(cn1)C
    #CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)c5ccc
    (c(c5)C#N)O)C2=O; Cn1cc(C#CCN2C=Nc3n(CC(
    =O)Nc4ccncc4Cl)cc(c4ccc(O)c(C#N)c4)c3C2=
    O)cn1    		 N-(3-chloropyridin-4-yl)-2-{5-(3-cyano-4-hydroxyphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9610 7SI
    ZINC000012405214    		 1 C11 H12 O2 InChI=1S/C11H12O2/c12-8-3
    -4-9(13)11-7-2-1-6(5-7)10
    (8)11/h3-4,6-7,12-13H,1-2
    ,5H2/t6-,7+;
    JYHNNCBQCSLFQM-KNVOCYPGSA-N    		 c1cc(c2c(c1O)[C@@H]3CC[C@H]2C3)O; c1cc(c
    2c(c1O)C3CCC2C3)O; Oc1ccc(O)c2[C@H]3CC[C
    @H](C3)c12; C1CC2CC1c3c(O)ccc(O)c23; Oc1
    ccc(O)c2[CH]3CC[CH](C3)c12    		 (1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-diol
    9611 7SJ
    CHEMBL4059825
    ZINC000146089536    		 2 C19 H20 N4 O3 InChI=1S/C19H20N4O3/c1-13
    (2)23-16(6-8-22-23)19-14(
    5-4-7-20-19)12-26-17-10-2
    1-18(25-3)9-15(17)11-24/h
    4-11,13H,12H2,1-3H3;
    GAEJJNBICDATLS-UHFFFAOYSA-N    		 CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)O
    C; COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)c
    n1; COc3cc(C=O)c(OCc1cccnc1c2ccnn2C(C)C)
    cn3    		 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde
    9612 7SK
    ZINC000584905394    		 2 C24 H27 N O4 InChI=1S/C24H27NO4/c1-24(
    2,3)29-22(23(26)27)21-20(
    17-9-5-6-10-18(17)25(21)4
    )16-11-12-19-15(14-16)8-7
    -13-28-19/h5-6,9-12,14,22
    H,7-8,13H2,1-4H3,(H,26,27
    )/t22-/m0/s1;
    JEETZBQOULTRJG-QFIPXVFZSA-N    		 CC(C)(C)O[C@@H](c1c(c2ccccc2n1C)c3ccc4c(
    c3)CCCO4)C(=O)O; CC(C)(C)OC(c1c(c2ccccc2
    n1C)c3ccc4c(c3)CCCO4)C(=O)O; Cn1c2ccccc2
    c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
    ; Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC
    (C)(C)C)C(O)=O; C(=O)(O)C(c4c(c2ccc1OCCC
    c1c2)c3ccccc3n4C)OC(C)(C)C    		 (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid
    9613 7SL
    ZINC000032779900    		 2 C9 H9 N3 O2 InChI=1S/C9H9N3O2/c1-10-9
    (13)7-5-6(11-12-7)8-3-2-4
    -14-8/h2-5H,1H3,(H,10,13)
    (H,11,12);
    SBQQLWWZMIGHJH-UHFFFAOYSA-N    		 CNC(=O)c1cc([nH]n1)c2ccco2; CNC(=O)c1cc(
    [nH]n1)c2occc2    		 5-(furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide;
    5-(Furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide
    9614 7SM 2 C30 H33 N O5 InChI=1S/C30H33NO5/c1-35-
    27-10-7-9-24(20-27)22-13-
    15-23(16-14-22)30(34)31(2
    6-17-18-26)21-25-8-4-5-11
    -28(25)36-19-6-2-3-12-29(
    32)33/h4-5,7-11,13-16,20,
    26H,2-3,6,12,17-19,21H2,1
    H3,(H,32,33);
    LOAQBTNAQOXHNZ-UHFFFAOYSA-N    		 c4c(CN(C1CC1)C(c3ccc(c2cccc(c2)OC)cc3)=O
    )c(OCCCCCC(=O)O)ccc4; COc1cccc(c1)c2ccc(
    cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C4CC4;
    COc1cccc(c1)c2ccc(cc2)C(=O)N(Cc3ccccc3OC
    CCCCC(O)=O)C4CC4    		 6-(2-{[cyclopropyl(3'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
    9615 7SN 0 C12 H17 N6 O8 P InChI=1S/C12H17N6O8P/c13-
    8(14)3-1-18(9-5(3)10(21)1
    7-12(15)16-9)11-7(20)6(19
    )4(26-11)2-25-27(22,23)24
    /h1,4,6-7,11,19-20H,2H2,(
    H3,13,14)(H2,22,23,24)(H3
    ,15,16,17,21)/t4-,6-,7-,1
    1-/m1/s1;
    ALFWBBQGYCDFHE-RPKMEZRRSA-N    		 [H]/N=C(\c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C
    @@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)/N;
    NC(=N)c1cn([CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O)c3N=C(N)NC(=O)c13; c1c(c2c(n1
    C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N)C
    (=N)N; NC(=N)c1cn([C@@H]2O[C@H](CO[P](O)
    (O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13    		 [(2R,3S,4R,5R)-5-(2-azanyl-5-carbamimidoyl-4-oxidanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
    archaeosine-5'-monophosphate
    9616 7SO 1 C27 H19 Cl N8 O2 InChI=1S/C27H19ClN8O2/c1-
    34-14-19(12-32-34)5-3-9-3
    5-17-31-26-25(27(35)38)21
    (20-6-2-4-18(10-20)11-29)
    15-36(26)16-24(37)33-23-7
    -8-30-13-22(23)28/h2,4,6-
    8,10,12-15,17H,9,16H2,1H3
    ,(H,30,33,37);
    LGXHFVDKQXJKGL-UHFFFAOYSA-N    		 Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(
    c4cccc(C#N)c4)c3C2=O)cn1; Cn1cc(cn1)C#CC
    N2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)c5cccc(c
    5)C#N)C2=O; Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O
    )Nc4ccncc4Cl)cc(c5cccc(c5)C#N)c3C2=O    		 N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9617 7SP
    ZINC000095920829    		 2 C19 H17 N3 O2 InChI=1S/C19H17N3O2/c20-1
    8(13-6-2-1-3-7-13)19(24)2
    2-21-12-14-10-11-17(23)16
    -9-5-4-8-15(14)16/h1-12,1
    8,23H,20H2,(H,22,24)/b21-
    12+/t18-/m1/s1;
    WWYPXPWOVWOANL-AGKWGAAGSA-N    		 N[CH](C(=O)NN=Cc1ccc(O)c2ccccc12)c3ccccc
    3; c1ccc(cc1)[C@H](C(=O)N/N=C/c2ccc(c3c2
    cccc3)O)N; c1ccc(cc1)C(C(=O)NN=Cc2ccc(c3
    c2cccc3)O)N; N[C@@H](C(=O)N\N=C\c1ccc(O)
    c2ccccc12)c3ccccc3; O=C(N\N=C\c2c1ccccc1
    c(O)cc2)C(c3ccccc3)N    		 (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide
    9618 7SQ
    CHEMBL5821672    		 1 C9 H5 Cl F3 N3 InChI=1S/C9H5ClF3N3/c10-8
    -2-1-6(16-4-3-14-15-16)5-
    7(8)9(11,12)13/h1-5H;
    SYIRPQOOLRXDHA-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1Cl)n2ccnn2; c1cc(c(cc1n
    2ccnn2)C(F)(F)F)Cl    		 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole
    9619 7SR
    CHEMBL5639512    		 28 C30 H33 Br N4 O3 InChI=1S/C30H33BrN4O3/c1-
    3-20(2)28-29(37)33(18-23-
    9-6-8-22-7-4-5-10-25(22)2
    3)19-26-34(16-15-27(36)35
    (26)28)30(38)32-17-21-11-
    13-24(31)14-12-21/h4-14,2
    0,26,28H,3,15-19H2,1-2H3,
    (H,32,38)/t20-,26+,28-/m0
    /s1;
    XXPDBCOMEKQMAR-GFNGZDJJSA-N    		 CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3cc
    c(cc3)Br)Cc4cccc5c4cccc5; CC[C@H](C)[C@H
    ]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCc3ccc(
    cc3)Br)Cc4cccc5c4cccc5; CC[CH](C)[CH]1N2
    [CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(
    =O)NCc5ccc(Br)cc5; CC[C@H](C)[C@@H]1N2[C
    @H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=
    O)NCc5ccc(Br)cc5    		 (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
    9620 7SS 2 C30 H33 N O5 InChI=1S/C30H33NO5/c1-35-
    27-18-14-23(15-19-27)22-1
    0-12-24(13-11-22)30(34)31
    (26-16-17-26)21-25-7-4-5-
    8-28(25)36-20-6-2-3-9-29(
    32)33/h4-5,7-8,10-15,18-1
    9,26H,2-3,6,9,16-17,20-21
    H2,1H3,(H,32,33);
    KGVIWPXNLFKQLW-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccc(cc2)C(=O)N(Cc3ccccc3OC
    CCCCC(=O)O)C4CC4; COc1ccc(cc1)c2ccc(cc2)
    C(=O)N(Cc3ccccc3OCCCCCC(O)=O)C4CC4; c4c(
    CN(C1CC1)C(c2ccc(cc2)c3ccc(cc3)OC)=O)c(c
    cc4)OCCCCCC(O)=O    		 6-(2-{[cyclopropyl(4'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
    9621 7ST 1 C32 H28 Cl N9 O4 InChI=1S/C32H28ClN9O4/c1-
    20-10-22(11-23(13-34)30(2
    0)44)24-17-42(18-28(43)38
    -26-12-27(35-15-25(26)33)
    40-6-8-46-9-7-40)31-29(24
    )32(45)41(19-36-31)5-3-4-
    21-14-37-39(2)16-21/h10-1
    2,14-17,19,44H,5-9,18H2,1
    -2H3,(H,35,38,43);
    GOJWPRIJLIIWBN-UHFFFAOYSA-N    		 Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)CC
    #Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6
    ; N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2
    Cl)N2CCOCC2)c2N=CN(CC#Cc3cn(C)nc3)C(=O)c
    12; Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4cc(n
    cc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3
    C2=O    		 N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9622 7SU
    CHEMBL4651002
    DB18745    		 4 C25 H18 Cl3 F N2 O4 InChI=1S/C25H18Cl3FN2O4/c
    1-12-11-31(17-6-4-5-13(19
    (12)17)7-8-18(32)33)24(34
    )21-22(30-35-23(21)25(2,3
    )29)20-15(27)9-14(26)10-1
    6(20)28/h4-11H,1-3H3,(H,3
    2,33)/b8-7+;
    BOOMBLZEOHXPPX-BQYQJAHWSA-N    		 Cc1cn(c2c1c(ccc2)C=CC(=O)O)C(=O)c3c(noc3
    C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl; Cc1cn(C(=O)
    c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cc
    cc(C=CC(O)=O)c14; Cc1cn(C(=O)c2c(onc2c3c
    (Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(\C=C\C(O
    )=O)c14; Cc1cn(c2c1c(ccc2)/C=C/C(=O)O)C(
    =O)c3c(noc3C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl    		 (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid ;
    (2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid
    9623 7SV 2 C29 H30 F N O4 InChI=1S/C29H30FNO4/c30-2
    6-10-5-4-9-25(26)21-13-15
    -22(16-14-21)29(34)31(24-
    17-18-24)20-23-8-3-6-11-2
    7(23)35-19-7-1-2-12-28(32
    )33/h3-6,8-11,13-16,24H,1
    -2,7,12,17-20H2,(H,32,33);
    AXMUDGKRIPSDEA-UHFFFAOYSA-N    		 c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccc
    cc4F)OCCCCCC(=O)O; OC(=O)CCCCCOc1ccccc1C
    N(C2CC2)C(=O)c3ccc(cc3)c4ccccc4F; c4(c(C
    N(C(c1ccc(cc1)c2ccccc2F)=O)C3CC3)cccc4)O
    CCCCCC(=O)O    		 6-(2-{[cyclopropyl(2'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
    9624 7SW 1 C31 H53 N O4 InChI=1S/C31H53NO4/c1-20(
    6-11-27(33)32-17-14-28(34
    )35)24-9-10-25-23-8-7-22-
    18-21(19-29(2,3)36)12-15-
    30(22,4)26(23)13-16-31(24
    ,25)5/h20-26,36H,6-19H2,1
    -5H3,(H,32,33)(H,34,35)/t
    20-,21-,22-,23+,24-,25+,2
    6+,30+,31-/m1/s1;
    ZDSAGRUYIZLIJR-XARXUAFMSA-N    		 C[C@H](CCC(=O)NCCC(=O)O)[C@H]1CC[C@@H]2[
    C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@
    H](C4)CC(C)(C)O)C)C; C[C@H](CCC(=O)NCCC(
    O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@
    H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O;
    CC(CCC(=O)NCCC(=O)O)C1CCC2C1(CCC3C2CCC4C
    3(CCC(C4)CC(C)(C)O)C)C; C[CH](CCC(=O)NCC
    C(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[
    C]4(C)[CH]3CC[C]12C)CC(C)(C)O    		 3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-methylpropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid
    9625 7SX
    CHEMBL4576418
    ZINC000621478201    		 1 C12 H14 N O4 P InChI=1S/C12H14NO4P/c1-7-
    3-8(2)12-9(6-18(15,16)17)
    5-11(14)13-10(12)4-7/h3-5
    H,6H2,1-2H3,(H,13,14)(H2,
    15,16,17);
    HMRCSSLTJXSSFR-UHFFFAOYSA-N    		 Cc1cc(C)c2C(=CC(=O)Nc2c1)C[P](O)(O)=O; C
    c1cc2c(c(c1)C)C(CP(O)(O)=O)=CC(=O)N2; Cc
    1cc(c2c(c1)NC(=O)C=C2CP(=O)(O)O)C    		 [(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
    9626 7SY 2 C29 H30 F N O4 InChI=1S/C29H30FNO4/c30-2
    5-9-6-8-23(19-25)21-12-14
    -22(15-13-21)29(34)31(26-
    16-17-26)20-24-7-3-4-10-2
    7(24)35-18-5-1-2-11-28(32
    )33/h3-4,6-10,12-15,19,26
    H,1-2,5,11,16-18,20H2,(H,
    32,33);
    MNZOAOAVCAPVOP-UHFFFAOYSA-N    		 c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccc
    c(c4)F)OCCCCCC(=O)O; OC(=O)CCCCCOc1ccccc
    1CN(C2CC2)C(=O)c3ccc(cc3)c4cccc(F)c4; c4
    c(CN(C1CC1)C(c3ccc(c2cc(F)ccc2)cc3)=O)c(
    ccc4)OCCCCCC(O)=O    		 6-(2-{[cyclopropyl(3'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
    9627 7SZ 1 C33 H31 Cl N10 O3 InChI=1S/C33H31ClN10O3/c1
    -21-11-23(12-24(14-35)31(
    21)46)25-18-44(32-30(25)3
    3(47)43(20-37-32)6-4-5-22
    -15-38-41(3)17-22)19-29(4
    5)39-27-13-28(36-16-26(27
    )34)42-9-7-40(2)8-10-42/h
    11-13,15-18,20,46H,6-10,1
    9H2,1-3H3,(H,36,39,45);
    CMQWRJRMCRNHCO-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(NC(=O)Cn3cc(c4cc(C)c(O)c
    (c4)C#N)c5C(=O)N(CC#Cc6cnn(C)c6)C=Nc35)c
    (Cl)cn2; Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)
    N(C=N3)CC#Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl
    )N6CCN(CC6)C; Cn1cc(C#CCN2C=Nc3n(CC(=O)N
    c4cc(ncc4Cl)N4CCN(C)CC4)cc(c4cc(C#N)c(O)
    c(C)c4)c3C2=O)cn1    		 N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9628 7T0
    CHEMBL5178575    		 1 C9 H4 Cl2 F3 N3 InChI=1S/C9H4Cl2F3N3/c10-
    5-1-2-6(17-4-3-15-16-17)8
    (11)7(5)9(12,13)14/h1-4H;
    XVFXHCLMGYJAQI-UHFFFAOYSA-N    		 FC(F)(F)c1c(Cl)ccc(n2ccnn2)c1Cl; c1cc(c(
    c(c1n2ccnn2)Cl)C(F)(F)F)Cl    		 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole;
    1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole
    9629 7T1
    CHEMBL38943
    DB05416
    ZINC000001549989    		 2 C21 H18 F3 N O3 S2 InChI=1S/C21H18F3NO3S2/c1
    -12-9-16(7-8-17(12)28-10-
    19(26)27)29-11-18-13(2)25
    -20(30-18)14-3-5-15(6-4-1
    4)21(22,23)24/h3-9H,10-11
    H2,1-2H3,(H,26,27);
    YDBLKRPLXZNVNB-UHFFFAOYSA-N    		 Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(cc3
    )C(F)(F)F)C; Cc1cc(SCc2sc(nc2C)c3ccc(cc3
    )C(F)(F)F)ccc1OCC(O)=O; c1cc(C(F)(F)F)cc
    c1c2sc(c(n2)C)CSc3cc(C)c(cc3)OCC(=O)O    		 {2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid
    9630 7T2 0 C10 H12 Cl N O2 InChI=1S/C10H12ClNO2/c1-1
    2-9(10(13)14)6-7-2-4-8(11
    )5-3-7/h2-5,9,12H,6H2,1H3
    ,(H,13,14)/t9-/m0/s1;
    PVXYVWVFWHBBMH-VIFPVBQESA-N    		 CN[C@@H](Cc1ccc(Cl)cc1)C(O)=O; CNC(Cc1cc
    c(cc1)Cl)C(=O)O; CN[C@@H](Cc1ccc(cc1)Cl)
    C(=O)O; CN[CH](Cc1ccc(Cl)cc1)C(O)=O    		 (2S)-3-(4-chlorophenyl)-2-(methylamino)propanoic acid
    9631 7T5 1 C30 H35 F N4 O3 InChI=1S/C30H35FN4O3/c1-1
    9(2)30(38)35-18-25(34-29(
    37)27-14-24(31)16-32-27)1
    5-26(35)17-33-28(36)23-12
    -10-22(11-13-23)9-8-21-6-
    4-20(3)5-7-21/h4-7,10-13,
    19,24-27,32H,14-18H2,1-3H
    3,(H,33,36)(H,34,37)/t24-
    ,25+,26+,27-/m0/s1;
    JWAHLGPUOAMWDB-YAOOYPAMSA-N    		 Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C
    @H](CN3C(=O)C(C)C)NC(=O)[C@@H]4C[C@@H](C
    N4)F; CC(C)C(=O)N1C[CH](C[CH]1CNC(=O)c2c
    cc(cc2)C#Cc3ccc(C)cc3)NC(=O)[CH]4C[CH](F
    )CN4; Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NCC3C
    C(CN3C(=O)C(C)C)NC(=O)C4CC(CN4)F; CC(C)C
    (=O)N1C[C@@H](C[C@@H]1CNC(=O)c2ccc(cc2)C
    #Cc3ccc(C)cc3)NC(=O)[C@@H]4C[C@H](F)CN4    		 (2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
    9632 7T6 2 C9 H11 N O5 S InChI=1S/C9H11NO5S/c1-4-3
    -16-7(6(15-2)9(13)14)10-5
    (4)8(11)12/h6-7H,1,3H2,2H
    3,(H,11,12)(H,13,14)/t6-,
    7-/m1/s1;
    DOPBSRLSQLUMSV-RNFRBKRXSA-N    		 COC(C1N=C(C(=C)CS1)C(=O)O)C(=O)O; CO[C@H
    ]([C@@H]1N=C(C(=C)CS1)C(=O)O)C(=O)O; CO[
    C@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O; C
    O[CH]([CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O    		 (2R)-2-[(1S)-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid
    9633 7T7
    CHEMBL3929298    		 2 C21 H23 N3 O3 InChI=1S/C21H23N3O3/c25-2
    0(22-11-15-9-10-27-14-15)
    16-5-7-19(8-6-16)23-21(26
    )24-12-17-3-1-2-4-18(17)1
    3-24/h1-8,15H,9-14H2,(H,2
    2,25)(H,23,26)/t15-/m0/s1;
    BLZJCPAXCWJANZ-HNNXBMFYSA-N    		 O=C(Nc1ccc(cc1)C(=O)NC[CH]2CCOC2)N3Cc4cc
    ccc4C3; c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3
    )C(=O)NCC4CCOC4; c1ccc2c(c1)CN(C2)C(=O)N
    c3ccc(cc3)C(=O)NC[C@@H]4CCOC4; O=C(Nc1cc
    c(cc1)C(=O)NC[C@@H]2CCOC2)N3Cc4ccccc4C3;
    N(C(c1ccc(cc1)NC(N2Cc3ccccc3C2)=O)=O)CC
    4CCOC4    		 N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
    9634 7T8
    CHEMBL4518651
    ZINC000003945398    		 4 C31 H37 N O10 InChI=1S/C31H37NO10/c1-16
    (33)38-15-30(5)22-13-24(4
    0-18(3)35)31(6)27(29(22,4
    )10-9-23(30)39-17(2)34)26
    (36)25-21(42-31)12-20(41-
    28(25)37)19-8-7-11-32-14-
    19/h7-8,11-12,14,22-24,26
    -27,36H,9-10,13,15H2,1-6H
    3/t22-,23+,24+,26+,27-,29
    +,30+,31-/m1/s1;
    PMMQOFWSZRQWEV-RVTXXDJVSA-N    		 CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=
    C(OC4=O)c5cccnc5)O)C)OC(=O)C)C)OC(=O)C)C
    ; CC(=O)OC[C]1(C)[CH](CC[C]2(C)[CH]1C[CH
    ](OC(C)=O)[C]3(C)OC4=C([CH](O)[CH]23)C(=
    O)OC(=C4)c5cccnc5)OC(C)=O; CC(=O)OC[C@]1
    (C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O
    )[C@@]3(C)OC4=C([C@H](O)[C@H]23)C(=O)OC(
    =C4)c5cccnc5)OC(C)=O; CC(=O)OC[C@@]1([C@
    H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[
    C@H](C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)OC(=
    O)C)C)OC(=O)C)C; CC(=O)OC1CCC2(C)C(CC(OC
    (C)=O)C3(C)OC=4C=C(OC(=O)C=4C(O)C32)c2cc
    cnc2)C1(C)COC(C)=O    		 (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate
    9635 7T9
    CHEMBL1214399
    ZINC000034658852    		 2 C17 H19 F N2 O2 S InChI=1S/C17H19FN2O2S/c1-
    11(2)23(21,22)20-16-8-13-
    4-3-12(7-15(13)9-16)14-5-
    6-17(18)19-10-14/h3-7,10-
    11,16,20H,8-9H2,1-2H3/t16
    -/m0/s1;
    QXQSUBKWSHMXDP-INIZCTEOSA-N    		 CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(
    nc3)F; Fc3ncc(c1cc2c(cc1)CC(NS(=O)(=O)C(
    C)C)C2)cc3; CC(C)S(=O)(=O)NC1Cc2ccc(cc2C
    1)c3ccc(nc3)F; CC(C)[S](=O)(=O)N[CH]1Cc2
    ccc(cc2C1)c3ccc(F)nc3; CC(C)[S](=O)(=O)N
    [C@H]1Cc2ccc(cc2C1)c3ccc(F)nc3    		 N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PROPANESULFONAMIDE
    9636 7TA 2 C23 H26 N4 O2 InChI=1S/C23H26N4O2/c1-16
    (2)22(28)26-11-8-18(9-12-
    26)17-3-5-21(6-4-17)25-23
    (29)27-14-19-7-10-24-13-2
    0(19)15-27/h3-7,10,13-16,
    18H,8-9,11-12H2,1-2H3,(H,
    25,29);
    UXDAQOSAZJARDY-UHFFFAOYSA-N    		 CC(C)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccn
    cc4c3)cc2; CC(C)C(=O)N1CCC(CC1)c2ccc(cc2
    )NC(=O)n3cc4ccncc4c3; N(C(n2cc1c(ccnc1)c
    2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)C)cc4    		 N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
    9637 7TB
    CHEMBL1433361
    DB13500
    ZINC000008214636    		 1 C29 H43 N2 O4 InChI=1S/C29H42N2O4/c1-5-
    8-9-10-11-14-22-34-27-16-
    13-12-15-26(27)28(32)30-2
    5-19-17-24(18-20-25)29(33
    )35-23-21-31(4,6-2)7-3/h1
    2-13,15-20H,5-11,14,21-23
    H2,1-4H3/p+1;
    NQHNLNLJPDMBFN-UHFFFAOYSA-O    		 CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OC
    C[N+](C)(CC)CC    		 2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate
    9638 7TC 2 C11 H15 N O4 InChI=1S/C11H15NO4/c1-5-6
    (2)10(11(15)16)12-9(5)8(4
    -13)7(3)14/h4-5,7-9,14H,2
    H2,1,3H3,(H,15,16)/t5-,7+
    ,8+,9+/m0/s1;
    GGYAWCWTCNLFOB-KDBVAPGDSA-N    		 C[C@@H](O)[C@@H](C=O)[C@@H]1N=C(C(O)=O)C
    (=C)[C@@H]1C; C[CH](O)[CH](C=O)[CH]1N=C(
    C(O)=O)C(=C)[CH]1C; C[C@@H]1[C@@H](N=C(C
    1=C)C(=O)O)[C@H](C=O)[C@@H](C)O; CC1C(N=
    C(C1=C)C(=O)O)C(C=O)C(C)O    		 (2R,3S)-3-methyl-4-methylidene-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
    9639 7TD
    CHEMBL4097399    		 2 C16 H21 N3 O4 InChI=1S/C16H21N3O4/c1-4-
    5-10-23-12-8-6-11(7-9-12)
    14(20)18-13(15(21)19-22)1
    6(2,3)17/h6-9,13,22H,10,1
    7H2,1-3H3,(H,18,20)(H,19,
    21)/t13-/m1/s1;
    JPCUWLVKAJJSLN-CYBMUJFWSA-N    		 CC#CCOc1ccc(cc1)C(=O)NC(C(=O)NO)C(C)(C)N
    ; CC#CCOc1ccc(cc1)C(=O)N[CH](C(=O)NO)C(C
    )(C)N; CC#CCOc1ccc(cc1)C(=O)N[C@H](C(=O)
    NO)C(C)(C)N; C(C(NO)=O)(C(C)(C)N)NC(=O)c
    1ccc(OCC#CC)cc1    		 N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(but-2-yn-1-yl)oxy]benzamide
    9640 7TE 0 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    8-6-9(13-2-12-8)15(3-14-6
    )10-7(16)5(1-20-10)21-4-2
    2(17,18)19/h2-3,5,7,10,16
    H,1,4H2,(H2,11,12,13)(H2,
    17,18,19)/t5-,7+,10+/m0/s
    1;
    BXHBMXLCBPCKJC-WVBSTYLSSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](OC[P](O)(
    O)=O)[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(CO
    3)OCP(=O)(O)O)O)N; O=P(O)(O)COC1COC(n2cn
    c3c(N)ncnc32)C1O; c1nc(c2c(n1)n(cn2)[C@H
    ]3[C@@H]([C@H](CO3)OCP(=O)(O)O)O)N; Nc1n
    cnc2n(cnc12)[CH]3OC[CH](OC[P](O)(O)=O)[C
    H]3O    		 (S)-({[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}methyl)phosphinic acid
    9641 7TF 1 C34 H40 F N5 O4 InChI=1S/C34H40FN5O4/c35-
    28-17-30(36-20-28)32(41)3
    8-29-18-31(40(22-29)34(43
    )27-11-12-27)33(42)37-19-
    25-7-3-23(4-8-25)1-2-24-5
    -9-26(10-6-24)21-39-13-15
    -44-16-14-39/h3-10,27-31,
    36H,11-22H2,(H,37,42)(H,3
    8,41)/t28-,29+,30-,31+/m0
    /s1;
    QHISDRDMHBJAEJ-XFBWMNOSSA-N    		 F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@@H]
    (N(C2)C(=O)C3CC3)C(=O)NCc4ccc(cc4)C#Cc5c
    cc(CN6CCOCC6)cc5; c1cc(ccc1CNC(=O)C2CC(C
    N2C(=O)C3CC3)NC(=O)C4CC(CN4)F)C#Cc5ccc(c
    c5)CN6CCOCC6; c1cc(ccc1CNC(=O)[C@H]2C[C@
    H](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@@H](CN
    4)F)C#Cc5ccc(cc5)CN6CCOCC6; F[CH]1CN[CH]
    (C1)C(=O)N[CH]2C[CH](N(C2)C(=O)C3CC3)C(=
    O)NCc4ccc(cc4)C#Cc5ccc(CN6CCOCC6)cc5    		 (2R,4R)-1-cyclopropylcarbonyl-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide
    9642 7TG
    ZINC000040682498    		 4 C20 H31 N2 O6 P InChI=1S/C20H31N2O6P/c1-2
    1-14-10-20-8-7-18(28-29(2
    4,25)26)16(11-20)19(23)17
    (22(20)12-14)9-13-3-5-15(
    27-2)6-4-13/h3-6,14,16-19
    ,21,23H,7-12H2,1-2H3,(H2,
    24,25,26)/t14-,16-,17-,18
    -,19-,20+/m0/s1;
    CIISYBZFZSWZLX-KKMIJOEASA-N    		 CN[C@H]1C[C@]23CC[C@@H]([C@H](C2)[C@@H](
    [C@@H](N3C1)Cc4ccc(cc4)OC)O)OP(=O)(O)O;
    CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]
    4C[C]2(CC[CH]4O[P](O)(O)=O)C1; CNC1CC23C
    CC(C(C2)C(C(N3C1)Cc4ccc(cc4)OC)O)OP(=O)(
    O)O; CN[C@@H]1CN2[C@@H](Cc3ccc(OC)cc3)[C
    @@H](O)[C@H]4C[C@@]2(CC[C@@H]4O[P](O)(O)
    =O)C1    		 [(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate
    9643 7TH
    CHEMBL1256759
    ZINC000003873822    		 2 C16 H16 N2 O4 InChI=1S/C16H16N2O4/c19-1
    6(20)14-11-13(18(21)22)8-
    9-15(14)17-10-4-7-12-5-2-
    1-3-6-12/h1-3,5-6,8-9,11,
    17H,4,7,10H2,(H,19,20);
    WBSMIPAMAXNXFS-UHFFFAOYSA-N    		 OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+]([O-])=O
    ; [O-][N+](=O)c1ccc(NCCCc2ccccc2)c(c1)C(
    =O)O; c1ccc(cc1)CCCNc2ccc(cc2C(=O)O)[N+]
    (=O)[O-]    		 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
    9644 7TI
    CHEMBL1474129
    DB11389
    ZINC000002001200    		 4 C8 H8 Cl3 N3 O4 S2 InChI=1S/C8H8Cl3N3O4S2/c9
    -7(8(10)11)3-1-4(12)6(20(
    14,17)18)2-5(3)19(13,15)1
    6/h1-2H,12H2,(H2,13,15,16
    )(H2,14,17,18);
    QOVTVIYTBRHADL-UHFFFAOYSA-N    		 c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(
    Cl)Cl)Cl; Nc1cc(C(Cl)=C(Cl)Cl)c(cc1[S](N
    )(=O)=O)[S](N)(=O)=O    		 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide;
    clorsulon
    9645 7TJ
    CHEMBL3727964
    ZINC000219223132    		 1 C28 H22 Cl F3 N4 O4 InChI=1S/C28H22ClF3N4O4/c
    1-16-13-34-27(29)35-24(16
    )19-6-8-20(9-7-19)36(25(3
    9)22-11-10-21(37)12-23(22
    )38)15-18-4-2-17(3-5-18)1
    4-33-26(40)28(30,31)32/h2
    -13,37-38H,14-15H2,1H3,(H
    ,33,40);
    JGLCKAMQSKRYAP-UHFFFAOYSA-N    		 Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(
    cc2)CNC(=O)C(F)(F)F)cc3)c(cn4)C; Cc1cnc(
    nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)
    F)C(=O)c4ccc(cc4O)O)Cl; Cc1cnc(Cl)nc1c2c
    cc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O
    )c4ccc(O)cc4O    		 N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE
    9646 7TK
    CHEMBL499101    		 0 C8 H14 N2 O3 InChI=1S/C8H14N2O3/c9-6(5
    -7(11)12)8(13)10-3-1-2-4-
    10/h6H,1-5,9H2,(H,11,12)/
    t6-/m0/s1;
    MGJPXVYXTDEHEJ-LURJTMIESA-N    		 N[CH](CC(O)=O)C(=O)N1CCCC1; C1CCN(C1)C(=
    O)C(CC(=O)O)N; C1CCN(C1)C(=O)[C@H](CC(=O
    )O)N; N[C@@H](CC(O)=O)C(=O)N1CCCC1    		 (3S)-3-azanyl-4-oxidanylidene-4-pyrrolidin-1-yl-butanoic acid
    9647 7TL
    CHEMBL4446995
    ZINC000215332403    		 9 C21 H18 Cl F3 N4 O4 S InChI=1S/C21H18ClF3N4O4S/
    c1-33-20(32)15-13(8-29-9-
    21(24,25)7-14(29)19(30)31
    )27-17(18-26-4-5-34-18)28
    -16(15)11-3-2-10(23)6-12(
    11)22/h2-6,14,16H,7-9H2,1
    H3,(H,27,28)(H,30,31)/t14
    -,16-/m0/s1;
    PEWCUEKNYZSVSW-HOCLYGCPSA-N    		 COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=
    N[CH]1c3ccc(F)cc3Cl)c4sccn4; COC(=O)C1=C
    (CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@H]1c3c
    cc(F)cc3Cl)c4sccn4; COC(=O)C1=C(NC(=N[C@
    H]1c2ccc(cc2Cl)F)c3nccs3)CN4CC(C[C@H]4C(
    =O)O)(F)F; COC(=O)C1=C(NC(=NC1c2ccc(cc2C
    l)F)c3nccs3)CN4CC(CC4C(=O)O)(F)F    		 (2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid
    9648 7TM
    CHEMBL2171843
    ZINC000095557233    		 1 C36 H42 N6 O5 S InChI=1S/C36H42N6O5S/c1-4
    -5-6-7-18-39-36(43)47-33-
    11-8-27(9-12-33)20-30-24-
    41(25-31-22-38-26-40(31)2
    )35-17-10-28(21-37)19-29(
    35)23-42(30)48(44,45)34-1
    5-13-32(46-3)14-16-34/h8-
    17,19,22,26,30H,4-7,18,20
    ,23-25H2,1-3H3,(H,39,43)/
    t30-/m1/s1;
    HGCSBLLHUYZWLK-SSEXGKCCSA-N    		 CCCCCCNC(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C)c4
    ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc
    1; CCCCCCNC(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn
    3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C
    #N)cc1; CCCCCCNC(=O)Oc1ccc(cc1)CC2CN(c3c
    cc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cn
    cn5C; CCCCCCNC(=O)Oc1ccc(cc1)C[C@@H]2CN(
    c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc
    5cncn5C; O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)c
    cc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)
    NCCCCCC    		 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate
    9649 7TN
    CHEMBL2107455
    DB12233
    ZINC000100018451    		 1 C17 H14 N2 O6 S InChI=1S/C17H14N2O6S/c1-2
    6(22,23)19-13-8-15-12(17(
    21)14(9-24-15)18-10-20)7-
    16(13)25-11-5-3-2-4-6-11/
    h2-10,19H,1H3,(H,18,20);
    ANMATWQYLIFGOK-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cc2c(cc1Oc3ccccc3)C(=O)C(=C
    O2)NC=O; CS(=O)(=O)Nc1cc2OC=C(NC=O)C(=O)
    c2cc1Oc1ccccc1; C[S](=O)(=O)Nc1cc2OC=C(N
    C=O)C(=O)c2cc1Oc3ccccc3    		 Iguratimod;
    T 614;
    T-614;
    T614;
    N-(7-(Methylsulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide;
    Careram;
    Kolbet
    9650 7TO
    CHEMBL2171689
    ZINC000095552295    		 1 C30 H28 F3 N5 O6 S2 InChI=1S/C30H28F3N5O6S2/c
    1-36-20-35-16-25(36)19-37
    -18-24(14-21-3-6-27(7-4-2
    1)44-46(41,42)30(31,32)33
    )38(17-23-13-22(15-34)5-1
    2-29(23)37)45(39,40)28-10
    -8-26(43-2)9-11-28/h3-13,
    16,20,24H,14,17-19H2,1-2H
    3/t24-/m1/s1;
    UWPNBUBRZHEORK-XMMPIXPASA-N    		 Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O
    )c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(
    F)F; COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3
    N(C[C@H]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4
    )Cc5cncn5C)C#N; COc1ccc(cc1)[S](=O)(=O)N
    2Cc3cc(ccc3N(C[CH]2Cc4ccc(O[S](=O)(=O)C(
    F)(F)F)cc4)Cc5cncn5C)C#N; Cn1cncc1CN2C[C
    @H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4
    )OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F; FC(F)
    (F)S(=O)(=O)Oc1ccc(cc1)CC2N(Cc4cc(C#N)cc
    c4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5    		 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate
    9651 7TP
    CHEMBL2171691
    ZINC000095552957    		 2 C33 H32 N4 O6 S InChI=1S/C33H32N4O6S/c1-3
    5-22-34-17-27(35)20-36-19
    -26(15-23-3-6-28(39)7-4-2
    3)37(44(40,41)31-11-8-29(
    42-2)9-12-31)18-25-16-24(
    5-13-32(25)36)33-14-10-30
    (21-38)43-33/h3-14,16-17,
    21-22,26,39H,15,18-20H2,1
    -2H3/t26-/m1/s1;
    HXGORCFYRJWSGR-AREMUKBSSA-N    		 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C
    @H]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6;
    Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)c4ccc(o
    4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O
    ; Cn1cncc1CN2CC(N(Cc3c2ccc(c3)c4ccc(o4)C
    =O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O; C
    Oc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH
    ]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6; O
    =Cc6oc(c1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)
    (=O)c3ccc(OC)cc3)C4)Cc5ccc(O)cc5)cc6    		 5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde
    9652 7TQ
    CHEMBL2171687
    ZINC000095555128    		 2 C37 H36 N6 O5 S InChI=1S/C37H36N6O5S/c1-4
    1-26-39-22-32(41)25-42-24
    -31(19-27-8-11-34(12-9-27
    )48-37(44)40-21-28-6-4-3-
    5-7-28)43(23-30-18-29(20-
    38)10-17-36(30)42)49(45,4
    6)35-15-13-33(47-2)14-16-
    35/h3-18,22,26,31H,19,21,
    23-25H2,1-2H3,(H,40,44)/t
    31-/m1/s1;
    ISPKWTLKQCPKQN-WJOKGBTCSA-N    		 O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)C
    c3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCc6ccccc
    6; Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S
    (=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NC
    c6ccccc6; Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#
    N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O
    )NCc6ccccc6; COc1ccc(cc1)[S](=O)(=O)N2Cc
    3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5
    )cc4)Cc6cncn6C)C#N; COc1ccc(cc1)[S](=O)(
    =O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5
    ccccc5)cc4)Cc6cncn6C)C#N    		 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
    9653 7TR
    CHEMBL2171688
    ZINC000095555667    		 2 C34 H38 N6 O5 S InChI=1S/C34H38N6O5S/c1-5
    -38(6-2)34(41)45-31-10-7-
    25(8-11-31)18-28-22-39(23
    -29-20-36-24-37(29)3)33-1
    6-9-26(19-35)17-27(33)21-
    40(28)46(42,43)32-14-12-3
    0(44-4)13-15-32/h7-17,20,
    24,28H,5-6,18,21-23H2,1-4
    H3/t28-/m1/s1;
    IQZAPWUUBMPSLO-MUUNZHRXSA-N    		 CCN(CC)C(=O)Oc1ccc(cc1)C[C@@H]2CN(c3ccc(
    cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5
    C; CCN(CC)C(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C
    )c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N
    )cc1; O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4
    N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)N(C
    C)CC; CCN(CC)C(=O)Oc1ccc(cc1)CC2CN(c3ccc
    (cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn
    5C; CCN(CC)C(=O)Oc1ccc(C[C@@H]2CN(Cc3cnc
    n3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)
    C#N)cc1    		 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate
    9654 7TS
    DB03097
    ZINC000002046808    		 7 C11 H14 N3 O7 P InChI=1S/C11H14N3O7P/c1-6
    -10(15)8(3-13-9-5-20-14-1
    1(9)16)7(2-12-6)4-21-22(1
    7,18)19/h2,5,13,15H,3-4H2
    ,1H3,(H,14,16)(H2,17,18,1
    9);
    PXWFNGNWQUPGPJ-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O;
    Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
    ; n2c(C)c(O)c(CNC=1C(=O)NOC=1)c(c2)COP(O
    )(O)=O    		 (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
    9655 7TT
    ZINC000256012799    		 7 H6 O13 P4 InChI=1S/H6O13P4/c1-14(2,
    3)11-16(7,8)13-17(9,10)12
    -15(4,5)6/h(H,7,8)(H,9,10
    )(H2,1,2,3)(H2,4,5,6);
    YDHWWBZFRZWVHO-UHFFFAOYSA-N    		 O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)
    (O)=O; OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)
    (O)O    		 Tetraphosphate;
    [oxidanyl(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;
    [oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl] phosphate
    9656 7TU 1 C38 H34 N4 InChI=1S/C38H34N4/c1-5-16
    -31(17-6-1)35-37(33-20-9-
    3-10-21-33)41(27-39-35)25
    -29-14-13-15-30(24-29)26-
    42-28-40-36(32-18-7-2-8-1
    9-32)38(42)34-22-11-4-12-
    23-34/h1-24,27-28,35-38H,
    25-26H2/t35-,36-,37-,38-/
    m0/s1;
    ZEPLDQLACIWPGK-ZQWQDMLBSA-N    		 c1ccc(cc1)[C@H]2[C@@H](N(C=N2)Cc3cccc(c3
    )CN4C=N[C@H]([C@@H]4c5ccccc5)c6ccccc6)c7
    ccccc7; c1ccc(cc1)C2C(N(C=N2)Cc3cccc(c3)
    CN4C=NC(C4c5ccccc5)c6ccccc6)c7ccccc7; C(
    N1C=N[CH]([CH]1c2ccccc2)c3ccccc3)c4cccc(
    CN5C=N[CH]([CH]5c6ccccc6)c7ccccc7)c4; C(
    N1C=N[C@H]([C@@H]1c2ccccc2)c3ccccc3)c4cc
    cc(CN5C=N[C@H]([C@@H]5c6ccccc6)c7ccccc7)
    c4    		 (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]methyl]phenyl]methyl]-4,5-diphenyl-4,5-dihydroimidazole
    9657 7TV 1 C29 H33 N O5 InChI=1S/C29H33NO5/c31-28
    (32)14-2-1-7-19-34-27-12-
    6-3-9-24(27)21-30(25-10-4
    -5-11-25)29(33)23-17-15-2
    2(16-18-23)26-13-8-20-35-
    26/h3,6,8-9,12-13,15-18,2
    0,25H,1-2,4-5,7,10-11,14,
    19,21H2,(H,31,32);
    ACPRTHSTODRCJL-UHFFFAOYSA-N    		 OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3cc
    c(cc3)c4occc4; c1ccc(c(c1)CN(C2CCCC2)C(=
    O)c3ccc(cc3)c4ccco4)OCCCCCC(=O)O; c4c(CN
    (C1CCCC1)C(c2ccc(cc2)c3occc3)=O)c(OCCCCC
    C(=O)O)ccc4    		 6-[2-({cyclopentyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9658 7TW
    CHEMBL5430461
    ZINC000118411219    		 3 C17 H15 N3 O4 InChI=1S/C17H15N3O4/c21-1
    7(22)14-9-12(20(23)24)5-6
    -16(14)18-8-7-11-10-19-15
    -4-2-1-3-13(11)15/h1-6,9-
    10,18-19H,7-8H2,(H,21,22);
    GOMFPMNFGUSIKQ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)[
    N+](=O)[O-]; [O-][N+](=O)c1ccc(NCCc2c[NH
    ]c3ccccc32)c(c1)C(=O)O; OC(=O)c1cc(ccc1N
    CCc2c[nH]c3ccccc23)[N+]([O-])=O    		 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
    9659 7TX
    ZINC000584905355    		 2 C25 H29 F N4 O3 InChI=1S/C25H29FN4O3/c1-1
    6(2)9-11-29-12-10-18(15-2
    9)27-24(32)20-13-17(7-8-2
    1(20)26)14-30-22-6-4-3-5-
    19(22)23(31)28-25(30)33/h
    3-8,13,16,18H,9-12,14-15H
    2,1-2H3,(H,27,32)(H,28,31
    ,33)/t18-/m1/s1;
    CHTZEODVNXPKCZ-GOSISDBHSA-N    		 CC(C)CCN1CCC(C1)NC(=O)c2cc(ccc2F)CN3c4cc
    ccc4C(=O)NC3=O; CC(C)CCN1CC[C@H](C1)NC(=
    O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F; CC
    (C)CCN1CC[CH](C1)NC(=O)c2cc(CN3C(=O)NC(=
    O)c4ccccc34)ccc2F; CC(C)CCN1CC[C@H](C1)N
    C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O    		 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
    9660 7TY 2 C29 H33 N O5 InChI=1S/C29H33NO5/c31-28
    (32)12-2-1-7-18-35-27-11-
    6-3-8-24(27)20-30(26-9-4-
    5-10-26)29(33)23-15-13-22
    (14-16-23)25-17-19-34-21-
    25/h3,6,8,11,13-17,19,21,
    26H,1-2,4-5,7,9-10,12,18,
    20H2,(H,31,32);
    NAVKABWFOLEGSI-UHFFFAOYSA-N    		 c1c(c(ccc1)OCCCCCC(O)=O)CN(C2CCCC2)C(c4c
    cc(c3cocc3)cc4)=O; c1ccc(c(c1)CN(C2CCCC2
    )C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O; OC
    (=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(
    cc3)c4cocc4    		 6-[2-({cyclopentyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9661 7TZ 1 C32 H28 N6 O2 InChI=1S/C32H28N6O2/c1-4-
    33-32(40)30(38-31(39)25-1
    2-14-27-29(19-25)37-21(3)
    20(2)36-27)18-23-8-5-22(6
    -9-23)7-10-24-11-13-26-28
    (17-24)35-16-15-34-26/h5-
    6,8-9,11-17,19,30H,4,18H2
    ,1-3H3,(H,33,40)(H,38,39)
    /t30-/m0/s1;
    NWRUSGJCZMKYKB-PMERELPUSA-N    		 CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c
    2)NC(=O)c4ccc5nc(C)c(C)nc5c4; CCNC(=O)[C
    @H](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c
    4ccc5nc(C)c(C)nc5c4; CCNC(=O)C(Cc1ccc(cc
    1)C#Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)n
    c(c(n5)C)C; CCNC(=O)[C@H](Cc1ccc(cc1)C#C
    c2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)nc(c(n
    5)C)C    		 N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
    9662 7U0 0 C39 H44 N8 O5 InChI=1S/C39H44N8O5/c40-1
    3-20-50-27-23-32(38(48)44
    -36-25-34(28-9-1-3-11-30(
    28)42-36)51-21-18-46-14-5
    -6-15-46)41-33(24-27)39(4
    9)45-37-26-35(29-10-2-4-1
    2-31(29)43-37)52-22-19-47
    -16-7-8-17-47/h1-4,9-12,2
    3-26H,5-8,13-22,40H2,(H,4
    2,44,48)(H,43,45,49);
    ZNJSVFXFCLLIKA-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc(n2)NC(=O)c3cc(cc(n3)C(=O
    )Nc4cc(c5ccccc5n4)OCCN6CCCC6)OCCN)OCCN7C
    CCC7; NCCOc1cc(nc(c1)C(=O)Nc2cc(OCCN3CCC
    C3)c4ccccc4n2)C(=O)Nc5cc(OCCN6CCCC6)c7cc
    ccc7n5    		 4-(2-azanylethoxy)-N2,N6-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide
    9663 7U1 2 C29 H31 N O4 InChI=1S/C29H31NO4/c31-28
    (32)13-5-2-8-20-34-27-12-
    7-6-11-25(27)21-30(26-18-
    19-26)29(33)24-16-14-23(1
    5-17-24)22-9-3-1-4-10-22/
    h1,3-4,6-7,9-12,14-17,26H
    ,2,5,8,13,18-21H2,(H,31,3
    2);
    XWRSFMVWMRKGCC-UHFFFAOYSA-N    		 c1cccc(c1CN(C2CC2)C(c3ccc(cc3)c4ccccc4)=
    O)OCCCCCC(O)=O; OC(=O)CCCCCOc1ccccc1CN(C
    2CC2)C(=O)c3ccc(cc3)c4ccccc4; c1ccc(cc1)
    c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C
    4CC4    		 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(cyclopropyl)amino]methyl}phenoxy)hexanoic acid
    9664 7U2
    ZINC000096244517    		 2 C22 H27 F N4 O InChI=1S/C22H27FN4O/c1-15
    -18-12-28-14-22(20(18)26-
    21(25-15)24-10-16-6-7-16)
    8-9-27(13-22)11-17-4-2-3-
    5-19(17)23/h2-5,16H,6-14H
    2,1H3,(H,24,25,26)/t22-/m
    0/s1;
    YMQILTXHLHBFSK-QFIPXVFZSA-N    		 Fc1ccccc1CN1CCC2(C1)COCc1c(C)nc(NCC3CC3)
    nc12; Cc1nc(NCC2CC2)nc3c1COC[C]34CCN(Cc5
    ccccc5F)C4; Cc1nc(NCC2CC2)nc3c1COC[C@@]3
    4CCN(Cc5ccccc5F)C4; Cc1c2c(nc(n1)NCC3CC3
    )[C@]4(CCN(C4)Cc5ccccc5F)COC2; Cc1c2c(nc
    (n1)NCC3CC3)C4(CCN(C4)Cc5ccccc5F)COC2    		 (3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine
    9665 7U3
    ZINC000584905426    		 2 C13 H14 F N3 O2 InChI=1S/C13H14FN3O2/c14-
    9-1-2-10-11(5-9)12(18)16-
    17-13(10)19-7-8-3-4-15-6-
    8/h1-2,5,8,15H,3-4,6-7H2,
    (H,16,18)/t8-/m1/s1;
    PARCVGQDXZYJOY-MRVPVSSYSA-N    		 c1cc2c(cc1F)C(=O)NN=C2OC[C@@H]3CCNC3; Fc
    1ccc2C(=NNC(=O)c2c1)OC[C@@H]3CCNC3; c1cc
    2c(cc1F)C(=O)NN=C2OCC3CCNC3; Fc1ccc2C(=N
    NC(=O)c2c1)OC[CH]3CCNC3    		 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one
    9666 7U4 2 C28 H30 N2 O4 InChI=1S/C28H30N2O4/c31-2
    7(32)10-2-1-5-18-34-26-9-
    4-3-7-24(26)20-30(25-15-1
    6-25)28(33)22-13-11-21(12
    -14-22)23-8-6-17-29-19-23
    /h3-4,6-9,11-14,17,19,25H
    ,1-2,5,10,15-16,18,20H2,(
    H,31,32);
    LNCQVUMJUZJEIR-UHFFFAOYSA-N    		 OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(
    cc3)c4cccnc4; n4cccc(c1ccc(cc1)C(N(Cc2cc
    ccc2OCCCCCC(O)=O)C3CC3)=O)c4; c1ccc(c(c1
    )CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)OCCCCC
    C(=O)O    		 6-[2-({cyclopropyl[4-(pyridin-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9667 7U5 1 C32 H28 N6 O2 InChI=1S/C32H28N6O2/c1-4-
    33-32(40)30(38-31(39)25-1
    2-14-27-29(19-25)37-21(3)
    20(2)36-27)18-23-8-5-22(6
    -9-23)7-10-24-11-13-26-28
    (17-24)35-16-15-34-26/h5-
    6,8-9,11-17,19,30H,4,18H2
    ,1-3H3,(H,33,40)(H,38,39)
    /t30-/m1/s1;
    NWRUSGJCZMKYKB-SSEXGKCCSA-N    		 CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c
    2)NC(=O)c4ccc5nc(C)c(C)nc5c4; CCNC(=O)[C
    @@H](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)
    c4ccc5nc(C)c(C)nc5c4; CCNC(=O)[C@@H](Cc1
    ccc(cc1)C#Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5
    c(c4)nc(c(n5)C)C; CCNC(=O)C(Cc1ccc(cc1)C
    #Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)nc(c
    (n5)C)C    		 N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
    9668 7U6
    CHEMBL4076155
    ZINC000584905383    		 2 C13 H15 N5 O2 InChI=1S/C13H15N5O2/c14-1
    1(19)8-2-1-3-9-10(8)17-12
    (16-9)13(20)18-6-4-15-5-7
    -18/h1-3,15H,4-7H2,(H2,14
    ,19)(H,16,17);
    HTXIMVGBKIQCLG-UHFFFAOYSA-N    		 c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCNCC3)C(=O)
    N; NC(=O)c1cccc2[nH]c(nc12)C(=O)N3CCNCC3    		 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide
    9669 7U7
    CHEMBL4217067    		 2 C27 H29 N O5 InChI=1S/C27H29NO5/c29-26
    (30)10-2-1-5-17-32-25-8-4
    -3-7-22(25)19-28(23-15-16
    -23)27(31)21-13-11-20(12-
    14-21)24-9-6-18-33-24/h3-
    4,6-9,11-14,18,23H,1-2,5,
    10,15-17,19H2,(H,29,30);
    CQKNIDGIDMCYLZ-UHFFFAOYSA-N    		 OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(
    cc3)c4occc4; c1ccc(c(c1)CN(C2CC2)C(=O)c3
    ccc(cc3)c4ccco4)OCCCCCC(=O)O; c4c(CN(C1C
    C1)C(c3ccc(c2occc2)cc3)=O)c(OCCCCCC(O)=O
    )ccc4    		 6-[2-({cyclopropyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9670 7U8
    CHEMBL489557    		 2 C22 H14 Cl3 N3 O2 InChI=1S/C22H14Cl3N3O2/c1
    -30-22(29)21-20(14-8-26-1
    8-3-2-10(23)4-11(14)18)15
    (9-28-21)13-7-27-19-6-17(
    25)16(24)5-12(13)19/h2-9,
    26-28H,1H3;
    HJXJUNZGSRTQEN-UHFFFAOYSA-N    		 COC(=O)c1c(c(c[nH]1)c2c[nH]c3c2cc(c(c3)C
    l)Cl)c4c[nH]c5c4cc(cc5)Cl; COC(=O)c1[nH]
    cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5c
    cc(Cl)cc45    		 methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate;
    Lynamicin B
    9671 7U9
    ZINC000584905462    		 2 C13 H15 N5 O2 InChI=1S/C13H15N5O2/c14-7
    -4-5-18(6-7)13(20)12-16-9
    -3-1-2-8(11(15)19)10(9)17
    -12/h1-3,7H,4-6,14H2,(H2,
    15,19)(H,16,17)/t7-/m1/s1;
    WHEDMAICUFWICE-SSDOTTSWSA-N    		 N[CH]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3
    n2; c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCC(C3)N
    )C(=O)N; c1cc(c2c(c1)[nH]c(n2)C(=O)N3CC[
    C@H](C3)N)C(=O)N; N[C@@H]1CCN(C1)C(=O)c2
    [nH]c3cccc(C(N)=O)c3n2    		 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide
    9672 7UA 2 C27 H29 N O5 InChI=1S/C27H29NO5/c29-26
    (30)8-2-1-5-16-33-25-7-4-
    3-6-22(25)18-28(24-13-14-
    24)27(31)21-11-9-20(10-12
    -21)23-15-17-32-19-23/h3-
    4,6-7,9-12,15,17,19,24H,1
    -2,5,8,13-14,16,18H2,(H,2
    9,30);
    JXTGKWHQFWZAGE-UHFFFAOYSA-N    		 c4c(CN(C1CC1)C(c3ccc(c2cocc2)cc3)=O)c(cc
    c4)OCCCCCC(O)=O; OC(=O)CCCCCOc1ccccc1CN(
    C2CC2)C(=O)c3ccc(cc3)c4cocc4; c1ccc(c(c1
    )CN(C2CC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC
    (=O)O    		 6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9673 7UB 1 C25 H29 N7 O2 InChI=1S/C25H29N7O2/c1-34
    -21-6-4-20(5-7-21)32-14-1
    8-13-27-24(26-12-17-2-3-1
    7)29-22(18)25(23(32)33)9-
    11-31(16-25)15-19-8-10-28
    -30-19/h4-8,10,13,17H,2-3
    ,9,11-12,14-16H2,1H3,(H,2
    8,30)(H,26,27,29)/t25-/m1
    /s1;
    CBHUSCSYQHQLDW-RUZDIDTESA-N    		 COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CN(Cc
    3ccn[NH]3)CC2)C1=O; COc1ccc(cc1)N2Cc3cnc
    (nc3C4(C2=O)CCN(C4)Cc5ccn[nH]5)NCC6CC6;
    COc1ccc(cc1)N2Cc3cnc(nc3[C@@]4(C2=O)CCN(
    C4)Cc5ccn[nH]5)NCC6CC6; COc1ccc(cc1)N2Cc
    3cnc(NCC4CC4)nc3[C]5(CCN(Cc6[nH]ncc6)C5)
    C2=O; COc1ccc(cc1)N2Cc3cnc(NCC4CC4)nc3[C
    @]5(CCN(Cc6[nH]ncc6)C5)C2=O    		 (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one
    9674 7UC 9 C6 H11 N O4 InChI=1S/C6H11NO4/c1-4(2-
    5(8)9)7-3-6(10)11/h4,7H,2
    -3H2,1H3,(H,8,9)(H,10,11)
    /t4-/m1/s1;
    VRGLRLBEHJTRMK-SCSAIBSYSA-N    		 CC(CC(=O)O)NCC(=O)O; C[C@H](CC(O)=O)NCC(
    O)=O; C[CH](CC(O)=O)NCC(O)=O; C[C@H](CC(
    =O)O)NCC(=O)O    		 (3~{R})-3-(2-hydroxy-2-oxoethylamino)butanoic acid
    9675 7UD 2 C31 H31 N O5 InChI=1S/C31H31NO5/c33-30
    (34)13-5-2-8-19-37-29-12-
    7-6-11-27(29)22-32(21-24-
    9-3-1-4-10-24)31(35)26-16
    -14-25(15-17-26)28-18-20-
    36-23-28/h1,3-4,6-7,9-12,
    14-18,20,23H,2,5,8,13,19,
    21-22H2,(H,33,34);
    CZHIBTNBECNVRL-UHFFFAOYSA-N    		 OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3
    ccc(cc3)c4cocc4; c1ccc(cc1)CN(Cc2ccccc2O
    CCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccoc4; c4c(
    CN(Cc1ccccc1)C(c3ccc(c2cocc2)cc3)=O)c(cc
    c4)OCCCCCC(=O)O    		 6-[2-({benzyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9676 7UE
    ZINC000002456126    		 1 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (14)8-5-9(7-11-6-8)12-3-1
    -2-4-12/h1-7H,(H,13,14);
    MBHJQDUXANKYCO-UHFFFAOYSA-N    		 c1ccn(c1)c2cc(cnc2)C(=O)O; OC(=O)c1cncc(
    c1)n2cccc2    		 5-pyrrol-1-ylpyridine-3-carboxylic acid
    9677 7UG 2 C31 H31 N O4 S InChI=1S/C31H31NO4S/c33-3
    0(34)13-5-2-8-19-36-29-12
    -7-6-11-27(29)22-32(21-24
    -9-3-1-4-10-24)31(35)26-1
    6-14-25(15-17-26)28-18-20
    -37-23-28/h1,3-4,6-7,9-12
    ,14-18,20,23H,2,5,8,13,19
    ,21-22H2,(H,33,34);
    LCUAKWMXLAJBQD-UHFFFAOYSA-N    		 c4c(CN(Cc1ccccc1)C(c3ccc(c2cscc2)cc3)=O)
    c(ccc4)OCCCCCC(=O)O; OC(=O)CCCCCOc1ccccc
    1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4; c1
    ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3
    ccc(cc3)c4ccsc4    		 6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9678 7UH
    CHEMBL1527608
    DB09273
    ZINC000000003837    		 7 C11 H14 N4 O4 InChI=1S/C11H14N4O4/c1-13
    -9-8(10(16)14(2)11(13)17)
    15(6-12-9)5-7-18-3-4-19-7
    /h6-7H,3-5H2,1-2H3;
    HWXIGFIVGWUZAO-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2ncn(CC3OCCO3)c2C1=O; CN1c2
    c(n(cn2)CC3OCCO3)C(=O)N(C1=O)C    		 Doxofylline;
    7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione
    9679 7UI
    CHEMBL5170690    		 1 C22 H16 Br F3 N4 O2 InChI=1S/C22H16BrF3N4O2/c
    1-32-17-8-6-16(7-9-17)30-
    11-14-10-27-21(28-12-22(2
    4,25)26)29-19(14)18(20(30
    )31)13-2-4-15(23)5-3-13/h
    2-11H,12H2,1H3,(H,28,29);
    QHXQQFITXAUNPR-UHFFFAOYSA-N    		 FC(F)(F)CNC=1N=CC2=CN(C(=O)C(=C2N=1)c1cc
    c(Br)cc1)c1ccc(OC)cc1; COc1ccc(cc1)N2C=C
    3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)
    F; COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4
    ccc(cc4)Br)NCC(F)(F)F    		 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol
    9680 7UJ 2 C29 H33 N O4 InChI=1S/C29H33NO4/c1-22(
    2)30(29(33)25-18-16-24(17
    -19-25)23-11-5-3-6-12-23)
    21-26-13-8-9-14-27(26)34-
    20-10-4-7-15-28(31)32/h3,
    5-6,8-9,11-14,16-19,22H,4
    ,7,10,15,20-21H2,1-2H3,(H
    ,31,32);
    IMQRUZYLMYCWBI-UHFFFAOYSA-N    		 CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(
    cc2)c3ccccc3; c1c(c(ccc1)OCCCCCC(O)=O)CN
    (C(C)C)C(c2ccc(cc2)c3ccccc3)=O; CC(C)N(C
    c1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cc
    ccc3    		 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid
    9681 7UK
    ZINC000004521593    		 4 C4 H7 N O2 InChI=1S/C4H7NO2/c6-3-1-4
    (7)5-2-3/h3,6H,1-2H2,(H,5
    ,7)/t3-/m1/s1;
    IOGISYQVOGVIEU-GSVOUGTGSA-N    		 C1[C@H](CNC1=O)O; C1C(CNC1=O)O; O[CH]1CN
    C(=O)C1; O[C@H]1CNC(=O)C1    		 (R)-4-hydroxy-2-pyrrolidone;
    (4R)-4-oxidanylpyrrolidin-2-one;
    (R)-4-hydroxypyrrolidin-2-one
    9682 7UL
    ZINC000584905369    		 2 C22 H20 F4 N4 O3 InChI=1S/C22H20F4N4O3/c23
    -17-6-5-14(12-30-18-4-2-1
    -3-15(18)19(31)27-21(30)3
    3)11-16(17)20(32)29-9-7-2
    8(8-10-29)13-22(24,25)26/
    h1-6,11H,7-10,12-13H2,(H,
    27,31,33);
    FXIHNPKFBVVLGF-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O
    )N4CCN(CC4)CC(F)(F)F)F; Fc1ccc(CN2C(=O)N
    C(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F
    )F    		 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
    9683 7UM
    ZINC000000224909    		 3 C9 H12 N4 O2 InChI=1S/C9H12N4O2/c1-3-4
    -13-5-10-7-6(13)8(14)11-9
    (15)12(7)2/h5H,3-4H2,1-2H
    3,(H,11,14,15);
    MHNVSFOURBQRPK-UHFFFAOYSA-N    		 CCCn1cnc2c1C(=O)NC(=O)N2C; CCCn1cnc2N(C)
    C(=O)NC(=O)c12    		 3-methyl-7-propyl-purine-2,6-dione
    9684 7UN
    CHEMBL5178902    		 1 C23 H16 Cl F3 N6 O InChI=1S/C23H16ClF3N6O/c1
    -32-10-14-8-17(6-7-18(14)
    31-32)33-11-15-9-28-22(29
    -12-23(25,26)27)30-20(15)
    19(21(33)34)13-2-4-16(24)
    5-3-13/h2-11H,12H2,1H3,(H
    ,29,30);
    XXCYDSDPIJJBSI-UHFFFAOYSA-N    		 Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c
    5ccc(cc5)Cl)NCC(F)(F)F; Cn1cc2cc(ccc2n1)
    N3C=C4C=NC(=NC4=C(C3=O)c5ccc(Cl)cc5)NCC(
    F)(F)F; FC(F)(F)CNC=1N=CC2=CN(c3cc4cn(C)
    nc4cc3)C(=O)C(c3ccc(Cl)cc3)=C2N=1    		 (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one
    9685 7UO 1 C21 H25 N6 O3 InChI=1S/C21H24N6O3/c1-3-
    26-12-15-8-14(4-5-17(15)2
    2-7-6-20(26)29)10-24-21(3
    0)16-11-23-18-9-19(28)25-
    27(18)13(16)2/h4-5,8,11,2
    2H,3,6-7,9-10,12H2,1-2H3,
    (H-,24,25,28,30)/p+1;
    LHEOUBYGNUOQPC-UHFFFAOYSA-O    		 CCN1Cc2cc(CNC(=O)c3cnc4CC(=O)N[n+]4c3C)c
    cc2NCCC1=O; CCN1Cc2cc(ccc2NCCC1=O)CNC(=O
    )c3cnc4[n+](c3C)NC(=O)C4    		 ~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
    9686 7UP
    CHEMBL561413
    ZINC000033504117    		 1 C22 H19 N3 InChI=1S/C22H19N3/c23-22(
    24)20-8-7-17-11-15(3-5-18
    (17)13-20)1-2-16-4-6-21-1
    4-25-10-9-19(21)12-16/h3-
    8,11-13,25H,9-10,14H2,(H3
    ,23,24);
    ACKRFKIRNILEQJ-UHFFFAOYSA-N    		 c1cc2cc(ccc2cc1C#Cc3ccc4c(c3)CCNC4)C(=N)
    N; [H]/N=C(/c1ccc2cc(ccc2c1)C#Cc3ccc4c(c
    3)CCNC4)\N; NC(=N)c1ccc2cc(ccc2c1)C#Cc3c
    cc4CNCCc4c3; [N@H]=C(N)c4ccc3cc(C#Cc1ccc
    2c(c1)CCNC2)ccc3c4    		 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide
    9687 7UQ 2 C15 H12 F3 N O2 InChI=1S/C15H12F3NO2/c16-
    12-7-10(4-2-6-20)14(13(17
    )8-12)21-9-11-3-1-5-19-15
    (11)18/h1,3,5-8H,2,4,9H2;
    JDBPMPUNUPHSOJ-UHFFFAOYSA-N    		 Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)c1; c1cc(c
    (nc1)F)COc2c(cc(cc2F)F)CCC=O    		 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal
    9688 7UR
    ZINC000034230995    		 1 C24 H21 F N2 O3 InChI=1S/C24H21FN2O3/c1-1
    5(18-11-12-21(25)20-7-3-2
    -6-19(18)20)24(30)27-22-1
    3-16(14-26)9-10-17(22)5-4
    -8-23(28)29/h2-3,6-7,9-13
    ,15H,4-5,8H2,1H3,(H,27,30
    )(H,28,29)/t15-/m1/s1;
    MTDIMKNAJUQTIO-OAHLLOKOSA-N    		 C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2c
    cc(F)c3ccccc23; CC(c1ccc(c2c1cccc2)F)C(=
    O)Nc3cc(ccc3CCCC(=O)O)C#N; C[CH](C(=O)Nc
    1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23;
    C[C@H](c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc
    3CCCC(=O)O)C#N    		 4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
    9689 7US 1 C48 H67 N7 O13 InChI=1S/C48H67N7O13/c1-2
    3-12-11-13-24(2)46(62)50-
    38-37-36(51-48(52-37)15-1
    7-53(18-16-48)19-20-54-29
    (7)49-22-32(54)55(63)64)3
    3-34(42(38)60)41(59)28(6)
    44-35(33)45(61)47(9,68-44
    )66-21-14-31(65-10)25(3)4
    3(67-30(8)56)27(5)40(58)2
    6(4)39(23)57/h22-27,31,39
    -40,43,52,57-59H,11-21H2,
    1-10H3,(H,50,62)/t23-,24+
    ,25+,26+,27+,31-,39-,40+,
    43+,47-/m0/s1;
    YCJZZHMRIASIJJ-XTGRINFNSA-N    		 CO[C@H]1CCO[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(
    =C5NC6(CCN(CCn7c(C)ncc7[N+]([O-])=O)CC6)
    N=C5c4c3C2=O)NC(=O)[C@H](C)CCC[C@H](C)[C
    @H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O
    C(C)=O)[C@@H]1C; [O-][N+](=O)c1cnc(C)n1C
    CN1CCC2(CC1)NC=1C(=N2)c2c3C(=O)C4(C)Oc3c
    (C)c(O)c2C(=O)C=1NC(=O)C(C)CCCC(C)C(O)C(
    C)C(O)C(C)C(OC(C)=O)C(C)C(OC)CCO4; Cc1c(
    c2c3c4c1OC(C4=O)(OCCC(C(C(C(C(C(C(C(CCCC
    (C(=O)NC(=C5C3=NC6(N5)CCN(CC6)CCn7c(ncc7
    [N+](=O)[O-])C)C2=O)C)C)O)C)O)C)OC(=O)C)
    C)OC)C)O; Cc1c(c2c3c4c1O[C@@](C4=O)(OCC[
    C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([
    C@H]([C@H](CCC[C@H](C(=O)NC(=C5C3=NC6(N5
    )CCN(CC6)CCn7c(ncc7[N+](=O)[O-])C)C2=O)C
    )C)O)C)O)C)OC(=O)C)C)OC)C)O; CO[CH]1CCO[
    C]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CCn
    7c(C)ncc7[N+]([O-])=O)CC6)N=C5c4c3C2=O)N
    C(=O)[CH](C)CCC[CH](C)[CH](O)[CH](C)[CH]
    (O)[CH](C)[CH](OC(C)=O)[CH]1C    		 (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate
    9690 7UT
    CHEMBL1606365
    ZINC000001641919    		 1 C13 H26 O3 InChI=1S/C13H26O3/c1-16-1
    2-10-8-6-4-2-3-5-7-9-11-1
    3(14)15/h2-12H2,1H3,(H,14
    ,15);
    OGLQEYICTWWJQB-UHFFFAOYSA-N    		 COCCCCCCCCCCCC(O)=O; COCCCCCCCCCCCC(=O)O 12-methoxylauric acid;
    12-methoxydodecanoic acid
    9691 7UU
    CHEMBL4082235
    ZINC000101665954    		 1 C18 H18 N2 O3 S InChI=1S/C18H18N2O3S/c1-2
    0(18(22)16-8-4-11-24-16)1
    0-5-9-19-14-12-17(21)23-1
    5-7-3-2-6-13(14)15/h2-4,6
    -8,11-12,19H,5,9-10H2,1H3;
    GHTHAUJPTBYQOJ-UHFFFAOYSA-N    		 CN(CCCNC1=CC(=O)Oc2c1cccc2)C(=O)c3cccs3;
    CN(CCCNC1=CC(=O)Oc2ccccc12)C(=O)c3sccc3    		 ~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide
    9692 7UV 2 C14 H13 B2 Cl O3 InChI=1S/C14H13B2ClO3/c17
    -14-9-12(15-18)7-6-11(14)
    5-4-10-2-1-3-13(8-10)16(1
    9)20/h1-9,15,18-20H/b5-4+;
    ZFFBGRNKFXBELR-SNAWJCMRSA-N    		 B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)B(O)O)O;
    OBc1ccc(/C=C/c2cccc(c2)B(O)O)c(Cl)c1; OB
    c1ccc(C=Cc2cccc(c2)B(O)O)c(Cl)c1; B(c1cc
    c(c(c1)Cl)C=Cc2cccc(c2)B(O)O)O; c1(BO)cc
    c(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O    		 (3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
    9693 7UW 1 C15 H12 F3 N O2 InChI=1S/C15H12F3NO2/c16-
    12-7-11(2-1-5-20)15(13(17
    )8-12)21-9-10-3-4-19-14(1
    8)6-10/h3-8H,1-2,9H2;
    YHBJEWHSFVXYAO-UHFFFAOYSA-N    		 Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1; c1cn
    c(cc1COc2c(cc(cc2F)F)CCC=O)F    		 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal
    9694 7UX
    CHEMBL5181172    		 2 C16 H19 N3 O S InChI=1S/C16H19N3OS/c1-19
    -9-7-13(8-10-19)15(20)18-
    16-17-11-14(21-16)12-5-3-
    2-4-6-12/h2-6,11,13H,7-10
    H2,1H3,(H,17,18,20);
    BTZKRRFKIKIADV-UHFFFAOYSA-N    		 CN1CCC(CC1)C(=O)Nc2sc(cn2)c3ccccc3; CN1C
    CC(CC1)C(=O)Nc2ncc(s2)c3ccccc3    		 1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
    9695 7UY 2 C27 H31 N O4 S InChI=1S/C27H31NO4S/c1-20
    (2)28(27(31)22-13-11-21(1
    2-14-22)24-15-17-33-19-24
    )18-23-8-5-6-9-25(23)32-1
    6-7-3-4-10-26(29)30/h5-6,
    8-9,11-15,17,19-20H,3-4,7
    ,10,16,18H2,1-2H3,(H,29,3
    0);
    LOGOGDCJQQSNJV-UHFFFAOYSA-N    		 c1cccc(c1CN(C(C)C)C(c2ccc(cc2)c3ccsc3)=O
    )OCCCCCC(O)=O; CC(C)N(Cc1ccccc1OCCCCCC(=
    O)O)C(=O)c2ccc(cc2)c3ccsc3; CC(C)N(Cc1cc
    ccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cscc3    		 6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9696 7UZ
    ZINC000000156783    		 1 C10 H16 O4 InChI=1S/C10H16O4/c11-9(1
    2)8(10(13)14)6-7-4-2-1-3-
    5-7/h7-8H,1-6H2,(H,11,12)
    (H,13,14);
    PYKSXWASTAWCSS-UHFFFAOYSA-N    		 C1CCC(CC1)CC(C(=O)O)C(=O)O; OC(=O)C(CC1C
    CCCC1)C(O)=O; O=C(O)C(C(=O)O)CC1CCCCC1    		 2-(cyclohexylmethyl)propanedioic acid
    9697 7V1
    CHEMBL5772156    		 2 C27 H31 N O5 InChI=1S/C27H31NO5/c1-20(
    2)28(27(31)22-15-13-21(14
    -16-22)24-11-8-18-33-24)1
    9-23-9-5-6-10-25(23)32-17
    -7-3-4-12-26(29)30/h5-6,8
    -11,13-16,18,20H,3-4,7,12
    ,17,19H2,1-2H3,(H,29,30);
    XNLSXTBQKZPGIP-UHFFFAOYSA-N    		 c3c(CN(C(C)C)C(c1ccc(cc1)c2ccco2)=O)c(OC
    CCCCC(=O)O)ccc3; CC(C)N(Cc1ccccc1OCCCCCC
    (O)=O)C(=O)c2ccc(cc2)c3occc3; CC(C)N(Cc1
    ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco
    3    		 6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
    9698 7V2 1 C27 H42 N4 O6 InChI=1S/C27H42N4O6/c1-17
    (2)22(31-26(36)37-16-18-9
    -7-6-8-10-18)25(35)30-21(
    14-27(3,4)5)24(34)29-20(1
    5-32)13-19-11-12-28-23(19
    )33/h6-10,17,19-22,32H,11
    -16H2,1-5H3,(H,28,33)(H,2
    9,34)(H,30,35)(H,31,36)/t
    19-,20-,21-,22-/m0/s1;
    NMNHQNPORDVBGU-CMOCDZPBSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)
    N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccc
    cc2; CC(C)C(C(=O)NC(CC(C)(C)C)C(=O)NC(CC
    1CCNC1=O)CO)NC(=O)OCc2ccccc2; CC(C)[C@H]
    (NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C
    )C(=O)N[C@H](CO)C[C@@H]2CCNC2=O; CC(C)C(
    NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)
    NC(CC1CCNC1=O)CO; CC(C)[CH](NC(=O)OCc1cc
    ccc1)C(=O)N[CH](CC(C)(C)C)C(=O)N[CH](CO)
    C[CH]2CCNC2=O    		 N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9699 7V3
    ZINC000000155169    		 5 C13 H12 Cl N InChI=1S/C13H12ClN/c14-12
    -8-6-11(7-9-12)13(15)10-4
    -2-1-3-5-10/h1-9,13H,15H2
    /t13-/m0/s1;
    XAFODXGEQUOEKN-ZDUSSCGKSA-N    		 c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N; N[CH](c
    1ccccc1)c2ccc(Cl)cc2; N[C@@H](c1ccccc1)c
    2ccc(Cl)cc2; c1ccc(cc1)C(c2ccc(cc2)Cl)N    		 (S)-(4-chlorophenyl)-phenyl-methanamine
    9700 7V4 2 C27 H31 N O5 InChI=1S/C27H31NO5/c1-20(
    2)28(27(31)22-13-11-21(12
    -14-22)24-15-17-32-19-24)
    18-23-8-5-6-9-25(23)33-16
    -7-3-4-10-26(29)30/h5-6,8
    -9,11-15,17,19-20H,3-4,7,
    10,16,18H2,1-2H3,(H,29,30
    );
    DGPIPSKFOSWTSM-UHFFFAOYSA-N    		 CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(
    cc2)c3ccoc3; CC(C)N(Cc1ccccc1OCCCCCC(O)=
    O)C(=O)c2ccc(cc2)c3cocc3; c3c(CN(C(C)C)C
    (c1ccc(cc1)c2ccoc2)=O)c(ccc3)OCCCCCC(O)=
    O    		 6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
    9701 7V5 0 C20 H24 N4 InChI=1S/C20H22N4/c1-24(2
    )13-7-12-21-18-14-8-3-5-1
    0-16(14)22-19-15-9-4-6-11
    -17(15)23-20(18)19/h3-6,8
    -11,23H,7,12-13H2,1-2H3,(
    H,21,22)/p+2;
    CTDCVGDSVHUYMA-UHFFFAOYSA-P    		 C[NH+](C)CCCNc1c2[nH]c3ccccc3c2[nH+]c4cc
    ccc14; C[NH+](C)CCCNc1c2ccccc2[nH+]c3c1[
    nH]c4c3cccc4    		 ~{N}-(5~{H}-indolo[3,2-b]quinolin-11-yl)-~{N}',~{N}'-dimethyl-propane-1,3-diamine
    9702 7V6 1 C16 H17 B O4 InChI=1S/C16H17BO4/c17-12
    -5-3-11(4-6-12)14(18)7-1-
    10-2-8-15(19)13(9-10)16(2
    0)21/h2-6,8-9,14,18-19H,1
    ,7,17H2,(H,20,21)/t14-/m1
    /s1;
    AIYINTRBIVHQTG-CQSZACIVSA-N    		 Bc1ccc(cc1)[C@@H](CCc2ccc(c(c2)C(=O)O)O)
    O; Bc1ccc(cc1)[CH](O)CCc2ccc(O)c(c2)C(O)
    =O; Bc1ccc(cc1)C(CCc2ccc(c(c2)C(=O)O)O)O
    ; Bc1ccc(cc1)[C@H](O)CCc2ccc(O)c(c2)C(O)
    =O    		 5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid
    9703 7V7
    CHEMBL596
    DB00813
    ZINC000002522669    		 70 C22 H28 N2 O InChI=1S/C22H28N2O/c1-2-2
    2(25)24(20-11-7-4-8-12-20
    )21-14-17-23(18-15-21)16-
    13-19-9-5-3-6-10-19/h3-12
    ,21H,2,13-18H2,1H3;
    PJMPHNIQZUBGLI-UHFFFAOYSA-N    		 CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3;
    CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccccc3;
    C2CC(N(c1ccccc1)C(CC)=O)CCN2CCc3ccccc3    		 N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
    9704 7V8
    CHEMBL2349416
    ZINC000059151964    		 0 C31 H32 N8 O5 InChI=1S/C31H32N8O5/c32-9
    -12-42-19-15-24(30(40)38-
    28-17-26(43-13-10-33)20-5
    -1-3-7-22(20)36-28)35-25(
    16-19)31(41)39-29-18-27(4
    4-14-11-34)21-6-2-4-8-23(
    21)37-29/h1-8,15-18H,9-14
    ,32-34H2,(H,36,38,40)(H,3
    7,39,41);
    VGHSATQVJCTKEF-UHFFFAOYSA-N    		 NCCOc1cc(nc(c1)C(=O)Nc2cc(OCCN)c3ccccc3n
    2)C(=O)Nc4cc(OCCN)c5ccccc5n4; c1ccc2c(c1
    )c(cc(n2)NC(=O)c3cc(cc(n3)C(=O)Nc4cc(c5c
    cccc5n4)OCCN)OCCN)OCCN    		 4-(2-azanylethoxy)-N2,N6-bis[4-(2-azanylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide;
    Pyridostatin
    9705 7V9 1 C17 H26 N3 O8 P S InChI=1S/C17H26N3O8PS/c1-
    17(2,11-28-29(25,26)27)14
    (22)15(23)20-7-5-13(21)19
    -8-9-30-16(24)12-4-3-6-18
    -10-12/h3-4,6,10,14,22H,5
    ,7-9,11H2,1-2H3,(H,19,21)
    (H,20,23)(H2,25,26,27)/t1
    4-/m1/s1;
    WOIGSQAUIGDQKV-CQSZACIVSA-N    		 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)
    NCCSC(=O)c1cccnc1; CC(C)(CO[P](O)(O)=O)[
    C@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1; C
    C(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O
    )c1cccnc1)O; CC(C)(COP(=O)(O)O)[C@@H](C(
    =O)NCCC(=O)NCCSC(=O)c1cccnc1)O    		 ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate
    9706 7VA 1 C20 H19 N3 O4 S InChI=1S/C20H19N3O4S/c1-2
    3-16-10-14(26-2)7-8-15(16
    )21-18(23)11-27-13-5-3-12
    (4-6-13)9-17-19(24)22-20(
    25)28-17/h3-8,10,17H,9,11
    H2,1-2H3,(H,22,24,25);
    XMSXOLDPMGMWTH-UHFFFAOYSA-N    		 COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)c
    c3)n(C)c2c1; COc1ccc2nc(COc3ccc(C[CH]4SC
    (=O)NC4=O)cc3)n(C)c2c1; Cn1c2cc(ccc2nc1C
    Oc3ccc(cc3)CC4C(=O)NC(=O)S4)OC; c2c(CC1C
    (NC(S1)=O)=O)ccc(c2)OCc4nc3c(cc(cc3)OC)n
    4C    		 (5S)-5-({4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
    9707 7VB 2 C26 H38 N4 O6 InChI=1S/C26H38N4O6/c1-16
    (2)12-21(24(33)28-20(14-3
    1)13-19-10-11-27-23(19)32
    )29-25(34)22(17(3)4)30-26
    (35)36-15-18-8-6-5-7-9-18
    /h5-9,17,19-22,31H,1,10-1
    5H2,2-4H3,(H,27,32)(H,28,
    33)(H,29,34)(H,30,35)/t19
    -,20-,21-,22-/m0/s1;
    BYTYQUJNXNJHDG-CMOCDZPBSA-N    		 CC(C)C(C(=O)NC(CC(=C)C)C(=O)NC(CC1CCNC1=
    O)CO)NC(=O)OCc2ccccc2; CC(C)[C@@H](C(=O)
    N[C@@H](CC(=C)C)C(=O)N[C@@H](C[C@@H]1CCN
    C1=O)CO)NC(=O)OCc2ccccc2; CC(C)[C@H](NC(
    =O)OCc1ccccc1)C(=O)N[C@@H](CC(C)=C)C(=O)
    N[C@H](CO)C[C@@H]2CCNC2=O; CC(C)[CH](NC(
    =O)OCc1ccccc1)C(=O)N[CH](CC(C)=C)C(=O)N[
    CH](CO)C[CH]2CCNC2=O; CC(C)C(NC(=O)OCc1c
    cccc1)C(=O)NC(CC(=C)C)C(=O)NC(CC1CCNC1=O
    )CO    		 N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide
    9708 7VC
    CHEMBL4790706    		 4 C17 H15 N O2 InChI=1S/C17H15NO2/c1-11-
    9-12(3-6-17(11)19)14-7-8-
    18-16-10-13(20-2)4-5-15(1
    4)16/h3-10,19H,1-2H3;
    HNYBTVKYLVLWCB-UHFFFAOYSA-N    		 Cc1cc(ccc1O)c2ccnc3c2ccc(c3)OC; COc1ccc2
    c(c1)nccc2c3ccc(O)c(C)c3    		 4-(7-methoxyquinolin-4-yl)-2-methyl-phenol
    9709 7VD
    ZINC000001720559    		 4 C3 H7 O4 P InChI=1S/C3H7O4P/c1-3(4)2
    -8(5,6)7/h2H2,1H3,(H2,5,6
    ,7);
    DVSHXLWNRCEDCW-UHFFFAOYSA-N    		 CC(=O)C[P](O)(O)=O; CC(=O)CP(=O)(O)O; P(
    O)(CC(C)=O)(O)=O    		 (2-oxopropyl)phosphonic acid
    9710 7VE 0 C31 H30 N5 O7 S InChI=1S/C31H30N5O7S/c1-3
    9-28-8-3-20-13-27-25-15-3
    0-29(42-19-43-30)14-21(25
    )9-11-35(27)17-26(20)31(2
    8)40-12-2-10-36-16-22(33-
    34-36)18-41-23-4-6-24(7-5
    -23)44(32,37)38/h3-8,13-1
    7H,2,9-12,18-19H2,1H3,(H2
    ,32,37,38)/q+1;
    ZPZQYKHNQSCVCG-UHFFFAOYSA-N    		 COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC
    n6cc(COc7ccc(cc7)[S](N)(=O)=O)nn6; COc1c
    cc2cc-3[n+](cc2c1OCCCn4cc(nn4)COc5ccc(cc
    5)S(=O)(=O)N)CCc6c3cc7c(c6)OCO7    		 4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]methoxy]benzenesulfonamide
    9711 7VF
    CHEMBL5176610    		 4 C16 H13 N O2 InChI=1S/C16H13NO2/c1-10-
    8-11(2-5-16(10)19)13-6-7-
    17-15-9-12(18)3-4-14(13)1
    5/h2-9,18-19H,1H3;
    QXFYDRYRLOHSBD-UHFFFAOYSA-N    		 Cc1cc(ccc1O)c2ccnc3cc(O)ccc23; Cc1cc(ccc
    1O)c2ccnc3c2ccc(c3)O    		 4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol
    9712 7VG
    CHEMBL4072121    		 2 C14 H12 B Cl O4 InChI=1S/C14H12BClO4/c16-
    14-7-11(15(19)20)4-3-10(1
    4)2-1-9-5-12(17)8-13(18)6
    -9/h1-8,17-20H/b2-1+;
    KRQCUYXETWACBK-OWOJBTEDSA-N    		 OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1;
    B(c1ccc(c(c1)Cl)/C=C/c2cc(cc(c2)O)O)(O)O
    ; OB(O)c1ccc(C=Cc2cc(O)cc(O)c2)c(Cl)c1;
    B(c1ccc(c(c1)Cl)C=Cc2cc(cc(c2)O)O)(O)O;
    c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)
    O)O)Cl    		 {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
    9713 7VH
    CHEMBL5176897    		 1 C31 H37 Cl2 N7 O3 S InChI=1S/C31H37Cl2N7O3S/c
    1-4-44(41,42)40-20-23(22-
    7-5-6-8-27(22)40)30-25(33
    )19-34-31(36-30)35-26-17-
    24(32)28(18-29(26)43-3)39
    -11-9-21(10-12-39)38-15-1
    3-37(2)14-16-38/h5-8,17-2
    1H,4,9-16H2,1-3H3,(H,34,3
    5,36);
    NEVDBLDTOAJSBN-UHFFFAOYSA-N    		 CCS(=O)(=O)n1cc(c2c1cccc2)c3c(cnc(n3)Nc4
    cc(c(cc4OC)N5CCC(CC5)N6CCN(CC6)C)Cl)Cl;
    CC[S](=O)(=O)n1cc(c2ccccc12)c3nc(Nc4cc(C
    l)c(cc4OC)N5CCC(CC5)N6CCN(C)CC6)ncc3Cl    		 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
    9714 7VI 2 C26 H38 N4 O6 InChI=1S/C26H38N4O6/c1-16
    (2)22(30-26(35)36-15-18-6
    -4-3-5-7-18)25(34)29-21(1
    2-17-8-9-17)24(33)28-20(1
    4-31)13-19-10-11-27-23(19
    )32/h3-7,16-17,19-22,31H,
    8-15H2,1-2H3,(H,27,32)(H,
    28,33)(H,29,34)(H,30,35)/
    t19-,20-,21-,22-/m0/s1;
    OBXMCOOSINYKTR-CMOCDZPBSA-N    		 CC(C)C(C(=O)NC(CC1CC1)C(=O)NC(CC2CCNC2=O
    )CO)NC(=O)OCc3ccccc3; CC(C)[C@H](NC(=O)O
    Cc1ccccc1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@H
    ](CO)C[C@@H]3CCNC3=O; CC(C)C(NC(=O)OCc1c
    cccc1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)
    CO; CC(C)[C@@H](C(=O)N[C@@H](CC1CC1)C(=O
    )N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3cc
    ccc3; CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[
    CH](CC2CC2)C(=O)N[CH](CO)C[CH]3CCNC3=O    		 N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    9715 7VJ
    CHEMBL55866
    ZINC000017001909    		 2 C5 H7 N5 O2 InChI=1S/C5H7N5O2/c1-7-3-
    2(10-12)4(11)9-5(6)8-3/h1
    H3,(H4,6,7,8,9,11);
    ISOZZGJCVBHMSM-UHFFFAOYSA-N    		 CNC1=C(C(=O)NC(=N1)N)N=O; N(=O)C1=C(N=C(
    N)NC1=O)NC; CNC1=C(N=O)C(=O)NC(=N1)N    		 2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one;
    6-METHYLAMINO-5-NITROSOISOCYTOSINE
    9716 7VK
    ZINC000001433762    		 4 C28 H20 N2 O7 InChI=1S/C28H20N2O7/c31-2
    5(29-23-7-3-1-5-21(23)27(
    33)34)17-9-13-19(14-10-17
    )37-20-15-11-18(12-16-20)
    26(32)30-24-8-4-2-6-22(24
    )28(35)36/h1-16H,(H,29,31
    )(H,30,32)(H,33,34)(H,35,
    36);
    UIRNMCRFFYWCBB-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)Oc3ccc
    (cc3)C(=O)Nc4ccccc4C(=O)O; OC(=O)c1ccccc
    1NC(=O)c2ccc(Oc3ccc(cc3)C(=O)Nc4ccccc4C(
    O)=O)cc2    		 2-[[4-[4-[(2-carboxyphenyl)carbamoyl]phenoxy]phenyl]carbonylamino]benzoic acid
    9717 7VL
    CHEMBL5413646    		 4 C16 H12 Cl N O InChI=1S/C16H12ClNO/c1-10
    -8-11(2-5-16(10)19)13-6-7
    -18-15-9-12(17)3-4-14(13)
    15/h2-9,19H,1H3;
    VBXAMTUJCKJXCI-UHFFFAOYSA-N    		 Cc1cc(ccc1O)c2ccnc3cc(Cl)ccc23; Cc1cc(cc
    c1O)c2ccnc3c2ccc(c3)Cl    		 4-(7-chloranylquinolin-4-yl)-2-methyl-phenol
    9718 7VM
    CHEMBL4559961
    ZINC000584905460    		 4 C28 H34 N4 O2 InChI=1S/C28H34N4O2/c1-29
    -15-18-32-16-12-23(13-17-
    32)27-19-22(11-14-30-27)2
    1-31(2)28(33)24-7-6-10-26
    (20-24)34-25-8-4-3-5-9-25
    /h3-11,14,19-20,23,29H,12
    -13,15-18,21H2,1-2H3;
    VUIITYLFSAXKIQ-UHFFFAOYSA-N    		 CNCCN1CCC(CC1)c2cc(ccn2)CN(C)C(=O)c3cccc
    (c3)Oc4ccccc4; CNCCN1CCC(CC1)c2cc(CN(C)C
    (=O)c3cccc(Oc4ccccc4)c3)ccn2; C1CN(CCC1c
    2nccc(c2)CN(C)C(c4cc(Oc3ccccc3)ccc4)=O)C
    CNC    		 N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
    9719 7VN 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-9-7(
    8(10)11)6-4-2-3-5-6/h6-7,
    9H,2-5H2,1H3,(H,10,11)/t7
    -/m0/s1;
    WPRPSYRCLINFTF-ZETCQYMHSA-N    		 CNC(C1CCCC1)C(=O)O; CN[C@@H](C1CCCC1)C(O
    )=O; CN[C@@H](C1CCCC1)C(=O)O; CN[CH](C1C
    CCC1)C(O)=O    		 (2S)-2-cyclopentyl-2-(methylamino)ethanoic acid
    9720 7VO 12 C14 H23 N2 O7 P InChI=1S/C14H23N2O7P/c1-4
    -8(2)12(14(18)19)16-6-11-
    10(7-23-24(20,21)22)5-15-
    9(3)13(11)17/h5,8,12,16-1
    7H,4,6-7H2,1-3H3,(H,18,19
    )(H2,20,21,22)/t8-,12-/m0
    /s1;
    GZZDWFDWHXPWJK-UFBFGSQYSA-N    		 CCC(C)C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O
    )O; CC[C@H](C)[C@H](NCc1c(O)c(C)ncc1CO[P
    ](O)(O)=O)C(O)=O; CC[C@H](C)[C@@H](C(=O)
    O)NCc1c(cnc(c1O)C)COP(=O)(O)O; CC[CH](C)
    [CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=
    O    		 (2S,3S)-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid
    9721 7VP
    ZINC000004705523    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-8-7-
    11-10(12-8)9-5-3-2-4-6-9/
    h2-7H,1H3,(H,11,12);
    TYOXIFXYEIILLY-UHFFFAOYSA-N    		 Cc1c[nH]c(n1)c2ccccc2; Cc2cnc(c1ccccc1)n
    2    		 4-methyl-2-phenyl-1H-imidazole
    9722 7VQ 2 C27 H36 N4 O7 InChI=1S/C27H36N4O7/c1-17
    (2)23(31-27(36)38-16-18-7
    -4-3-5-8-18)26(35)30-22(1
    4-21-9-6-12-37-21)25(34)2
    9-20(15-32)13-19-10-11-28
    -24(19)33/h3-9,12,17,19-2
    0,22-23,32H,10-11,13-16H2
    ,1-2H3,(H,28,33)(H,29,34)
    (H,30,35)(H,31,36)/t19-,2
    0-,22-,23-/m0/s1;
    HGSMCFBUHVKHTG-SQOUVECCSA-N    		 CC(C)C(C(=O)NC(Cc1ccco1)C(=O)NC(CC2CCNC2
    =O)CO)NC(=O)OCc3ccccc3; CC(C)[CH](NC(=O)
    OCc1ccccc1)C(=O)N[CH](Cc2occc2)C(=O)N[CH
    ](CO)C[CH]3CCNC3=O; CC(C)[C@H](NC(=O)OCc
    1ccccc1)C(=O)N[C@@H](Cc2occc2)C(=O)N[C@H
    ](CO)C[C@@H]3CCNC3=O; O=C1NCCC1CC(CO)NC(
    =O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)Cc1c
    cco1; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccco1)
    C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OC
    c3ccccc3    		 N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    9723 7VR
    CHEMBL365461
    ZINC000028384742    		 1 C22 H28 N4 O3 InChI=1S/C22H28N4O3/c1-2-
    29-24-18-19-6-8-21(9-7-19
    )28-17-5-3-4-14-25-15-16-
    26(22(25)27)20-10-12-23-1
    3-11-20/h6-13,18H,2-5,14-
    17H2,1H3/b24-18+;
    TVKWRLSBRIRPDH-HKOYGPOVSA-N    		 CCO/N=C/c1ccc(cc1)OCCCCCN2CCN(C2=O)c3ccn
    cc3; CCO\N=C\c1ccc(OCCCCCN2CCN(C2=O)c3cc
    ncc3)cc1; CCON=Cc1ccc(OCCCCCN2CCN(C2=O)c
    3ccncc3)cc1; O=C2N(c1ccncc1)CCN2CCCCCOc3
    ccc(\C=N\OCC)cc3; CCON=Cc1ccc(cc1)OCCCCC
    N2CCN(C2=O)c3ccncc3    		 4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)oxy)benzaldehyde O-ethyl oxime
    9724 7VS
    ZINC000002564381    		 1 C9 H9 N3 InChI=1S/C9H9N3/c10-12-9-
    5-6-11-8-4-2-1-3-7(8)9/h1
    -6H,10H2,(H,11,12);
    MYGFXCLXHGITIQ-UHFFFAOYSA-N    		 c1ccc2c(c1)/C(=N/N)/C=CN2; NN=C1C=CNc2cc
    ccc12; N\N=C1\c2c(NC=C1)cccc2; N\N=C1/C=
    CNc2ccccc12; c1ccc2c(c1)C(=NN)C=CN2    		 (4E)-4-hydrazinylidene-1,4-dihydroquinoline
    9725 7VT
    CHEMBL4876289    		 1 C17 H19 N3 O4 S InChI=1S/C17H19N3O4S/c1-1
    2-9-15(3-6-18-12)20-25(21
    ,22)16-10-14(11-19-17(16)
    23-2)13-4-7-24-8-5-13/h3-
    4,6,9-11H,5,7-8H2,1-2H3,(
    H,18,20);
    MQQOMKBMLHBDFG-UHFFFAOYSA-N    		 Cc1cc(ccn1)NS(=O)(=O)c2cc(cnc2OC)C3=CCOC
    C3; COc1ncc(cc1[S](=O)(=O)Nc2ccnc(C)c2)C
    3=CCOCC3    		 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide;
    5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-(2-methylpyridin-4-yl)pyridine-3-sulfonamide
    9726 7VU 0 C12 H17 N O2 InChI=1S/C12H17NO2/c1-3-1
    3-11(12(14)15)8-10-6-4-9(
    2)5-7-10/h4-7,11,13H,3,8H
    2,1-2H3,(H,14,15)/t11-/m0
    /s1;
    AWWFDZMDQNOGTL-NSHDSACASA-N    		 CCN[CH](Cc1ccc(C)cc1)C(O)=O; CCNC(Cc1ccc
    (cc1)C)C(=O)O; CCN[C@@H](Cc1ccc(cc1)C)C(
    =O)O; CCN[C@@H](Cc1ccc(C)cc1)C(O)=O    		 (2S)-2-(ethylamino)-3-(4-methylphenyl)propanoic acid
    9727 7VV
    ZINC000584905468    		 1 C18 H24 F N3 O InChI=1S/C18H24FN3O/c1-11
    (2)17-16-7-4-12(10-22(16)
    18(20)21-17)8-13-9-14(23-
    3)5-6-15(13)19/h5-6,9,11-
    12H,4,7-8,10H2,1-3H3,(H2,
    20,21)/t12-/m0/s1;
    XJHGXEWMRNPZQE-LBPRGKRZSA-N    		 COc1ccc(F)c(C[C@@H]2CCc3n(C2)c(N)nc3C(C)
    C)c1; CC(C)c1c2n(c(n1)N)CC(CC2)Cc3cc(ccc
    3F)OC; c3c(cc(CC2CCc1c(C(C)C)nc(n1C2)N)c
    (c3)F)OC; CC(C)c1c2n(c(n1)N)C[C@@H](CC2)
    Cc3cc(ccc3F)OC; COc1ccc(F)c(C[CH]2CCc3n(
    C2)c(N)nc3C(C)C)c1    		 (6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
    9728 7VW 1 C30 H48 N4 O7 InChI=1S/C30H48N4O7/c1-19
    (41-30(5,6)7)24(34-28(39)
    40-18-20-11-9-8-10-12-20)
    27(38)33-23(16-29(2,3)4)2
    6(37)32-22(17-35)15-21-13
    -14-31-25(21)36/h8-12,19,
    21-24,35H,13-18H2,1-7H3,(
    H,31,36)(H,32,37)(H,33,38
    )(H,34,39)/t19-,21+,22+,2
    3+,24+/m1/s1;
    ZOTWBRVEQJNMNW-FFYZIMEISA-N    		 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=
    O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2c
    cccc2)OC(C)(C)C; C[CH](OC(C)(C)C)[CH](NC
    (=O)OCc1ccccc1)C(=O)N[CH](CC(C)(C)C)C(=O
    )N[CH](CO)C[CH]2CCNC2=O; CC(C(C(=O)NC(CC
    (C)(C)C)C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2
    ccccc2)OC(C)(C)C; C[C@@H](OC(C)(C)C)[C@H
    ](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)
    C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O; CC(C)(
    C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(
    C)C)C(=O)NC(CC1CCNC1=O)CO    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9729 7VX 2 C29 H44 O3 InChI=1S/C29H44O3/c1-18-1
    9-9-12-28(6)23(26(19,4)11
    -10-22(18)30)8-7-20-21-17
    -25(2,3)13-15-29(21,24(31
    )32)16-14-27(20,28)5/h7,1
    8-19,21,23H,8-17H2,1-6H3,
    (H,31,32)/t18-,19+,21-,23
    -,26-,27-,28+,29-/m1/s1;
    USBFNWRNJYBPQP-IQJSWQEESA-N    		 C[CH]1[CH]2CC[C]3(C)[CH](CC=C4[CH]5CC(C)
    (C)CC[C]5(CC[C]34C)C(O)=O)[C]2(C)CCC1=O;
    CC1C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4
    CC(CC5)(C)C)C(=O)O)C)C; C[C@@H]1[C@@H]2C
    C[C@]3([C@@H]([C@@]2(CCC1=O)C)CC=C4[C@]3
    (CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C;
    C[C@@H]1[C@@H]2CC[C@@]3(C)[C@H](CC=C4[C@
    H]5CC(C)(C)CC[C@]5(CC[C@@]34C)C(O)=O)[C@
    ]2(C)CCC1=O    		 (4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    9730 7VY
    ZINC000002555461    		 1 C13 H19 N O InChI=1S/C13H19NO/c1-15-1
    3-6-2-4-11(9-13)8-12-5-3-
    7-14-10-12/h2,4,6,9,12,14
    H,3,5,7-8,10H2,1H3/t12-/m
    1/s1;
    GQKSLDMVANTJRX-GFCCVEGCSA-N    		 COc1cccc(C[C@H]2CCCNC2)c1; c1ccc(cc1OC)C
    C2CNCCC2; COc1cccc(C[CH]2CCCNC2)c1; COc1
    cccc(c1)CC2CCCNC2; COc1cccc(c1)C[C@H]2CC
    CNC2    		 (3R)-3-[(3-methoxyphenyl)methyl]piperidine
    9731 7VZ 10 C14 H18 Cl N O4 S2 InChI=1S/C14H18ClNO4S2/c1
    -20-14(17)10-7-13(22(16,1
    8)19)12(8-11(10)15)21-9-5
    -3-2-4-6-9/h7-9H,2-6H2,1H
    3,(H2,16,18,19);
    QYEZJVLETJURBN-UHFFFAOYSA-N    		 COC(=O)c1cc(c(cc1Cl)SC2CCCCC2)S(=O)(=O)N
    ; COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=
    O)=O    		 methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
    9732 7W0
    CHEMBL357979
    ZINC000001543776    		 1 C26 H22 N2 O5 InChI=1S/C26H22N2O5/c1-16
    -23(25(31)26(27)32)24-20(
    12-7-13-21(24)33-15-22(29
    )30)28(16)14-18-10-5-6-11
    -19(18)17-8-3-2-4-9-17/h2
    -13H,14-15H2,1H3,(H2,27,3
    2)(H,29,30);
    KFJOAXDOAYZVOY-UHFFFAOYSA-N    		 Cc1c(c2c(n1Cc3ccccc3c4ccccc4)cccc2OCC(=O
    )O)C(=O)C(=O)N; Cc1n(Cc2ccccc2c3ccccc3)c
    4cccc(OCC(O)=O)c4c1C(=O)C(N)=O    		 2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid
    9733 7W1
    CHEMBL4569418
    ZINC000006557114    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-7-6-
    12-9-5-3-2-4-8(9)10(7)11/
    h2-6H,1H3,(H2,11,12);
    LHHFYJQGCWEYNA-UHFFFAOYSA-N    		 c1(c(C)cnc2ccccc12)N; Cc1cnc2ccccc2c1N 3-methylquinolin-4-amine
    9734 7W2 0 C11 H10 F5 N O2 InChI=1S/C11H10F5NO2/c12-
    6-3-5(1-2-8(17)10(18)19)4
    -7(13)9(6)11(14,15)16/h3-
    4,8H,1-2,17H2,(H,18,19)/t
    8-/m0/s1;
    IPKHUYODNKUTOQ-QMMMGPOBSA-N    		 N[C@@H](CCc1cc(F)c(c(F)c1)C(F)(F)F)C(O)=
    O; c1c(cc(c(c1F)C(F)(F)F)F)CC[C@@H](C(=O
    )O)N; N[CH](CCc1cc(F)c(c(F)c1)C(F)(F)F)C
    (O)=O; c1c(cc(c(c1F)C(F)(F)F)F)CCC(C(=O)
    O)N    		 (2S)-2-azanyl-4-[3,5-bis(fluoranyl)-4-(trifluoromethyl)phenyl]butanoic acid
    9735 7W3 2 C21 H17 F3 N2 O5 InChI=1S/C21H17F3N2O5/c1-
    11-17(19(29)20(25)30)18-1
    4(7-4-8-15(18)31-10-16(27
    )28)26(11)9-12-5-2-3-6-13
    (12)21(22,23)24/h2-8H,9-1
    0H2,1H3,(H2,25,30)(H,27,2
    8);
    AKFUWCKNXCSWDQ-UHFFFAOYSA-N    		 Cc1c(c2c(n1Cc3ccccc3C(F)(F)F)cccc2OCC(=O
    )O)C(=O)C(=O)N; Cc1n(Cc2ccccc2C(F)(F)F)c
    3cccc(OCC(O)=O)c3c1C(=O)C(N)=O    		 2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid
    9736 7W4
    ZINC000020357620    		 1 C8 H9 N3 InChI=1S/C8H9N3/c1-6-8(9)
    11-5-3-2-4-7(11)10-6/h2-5
    H,9H2,1H3;
    KTIGGQXUSNNTRK-UHFFFAOYSA-N    		 Cc1c(n2c(n1)cccc2)N; Cc1c(n2ccccc2n1)N;
    Cc1nc2ccccn2c1N    		 2-methylimidazo[1,2-a]pyridin-3-amine
    9737 7W5 1 C28 H44 N4 O6 InChI=1S/C28H44N4O6/c1-27
    (2,3)15-21(24(35)30-20(16
    -33)14-19-12-13-29-23(19)
    34)31-25(36)22(28(4,5)6)3
    2-26(37)38-17-18-10-8-7-9
    -11-18/h7-11,19-22,33H,12
    -17H2,1-6H3,(H,29,34)(H,3
    0,35)(H,31,36)(H,32,37)/t
    19-,20-,21-,22+/m0/s1;
    BMXUTPCWTPHBMF-MYGLTJDJSA-N    		 CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cc
    ccc1)C(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCN
    C2=O; CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)N
    C(=O)C(C(C)(C)C)NC(=O)OCc2ccccc2; CC(C)(
    C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C
    O)NC(=O)[C@H](C(C)(C)C)NC(=O)OCc2ccccc2;
    CC(C)(C)C[CH](NC(=O)[CH](NC(=O)OCc1cccc
    c1)C(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O;
    CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C
    )(C)C)C(=O)NC(CC1CCNC1=O)CO    		 N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9738 7W6 1 C20 H17 Br N2 O5 InChI=1S/C20H17BrN2O5/c1-
    11-17(19(26)20(22)27)18-1
    4(6-3-7-15(18)28-10-16(24
    )25)23(11)9-12-4-2-5-13(2
    1)8-12/h2-8H,9-10H2,1H3,(
    H2,22,27)(H,24,25);
    ZWWWBZCFNLMLRT-UHFFFAOYSA-N    		 Cc1c(c2c(n1Cc3cccc(c3)Br)cccc2OCC(=O)O)C
    (=O)C(=O)N; Cc1n(Cc2cccc(Br)c2)c3cccc(OC
    C(O)=O)c3c1C(=O)C(N)=O    		 2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic acid
    9739 7W7
    ZINC000584905400    		 2 C14 H19 N3 O2 InChI=1S/C14H19N3O2/c15-1
    4(16)17-6-2-3-10(8-17)7-1
    1-4-1-5-12-13(11)19-9-18-
    12/h1,4-5,10H,2-3,6-9H2,(
    H3,15,16)/t10-/m1/s1;
    LRVQENWFPVOJJS-SNVBAGLBSA-N    		 [H]/N=C(/N)\N1CCC[C@@H](C1)Cc2cccc3c2OCO
    3; NC(=N)N1CCC[CH](C1)Cc2cccc3OCOc23; c1
    cc(c2c(c1)OCO2)CC3CCCN(C3)C(=N)N; NC(=N)
    N1CCC[C@@H](C1)Cc2cccc3OCOc23; c2(CC1CN(
    CCC1)C(=N)\N)cccc3c2OCO3    		 (3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide
    9740 7W8
    CHEMBL5279025    		 1 C18 H17 F N4 InChI=1S/C18H17FN4/c1-23(
    2)10-11-3-6-16(19)14(7-11
    )12-4-5-13-15(9-20)18(21)
    22-17(13)8-12/h3-8,22H,10
    ,21H2,1-2H3;
    GRLWZOYXIMBFRU-UHFFFAOYSA-N    		 CN(C)Cc1ccc(c(c1)c2ccc3c(c2)[nH]c(c3C#N)
    N)F; CN(C)Cc1ccc(F)c(c1)c2ccc3c([nH]c(N)
    c3C#N)c2    		 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile;
    2-Amino-6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1H-indole-3-carbonitrile
    9741 7W9
    CHEMBL357804
    ZINC000001543781    		 1 C24 H20 N2 O5 InChI=1S/C24H20N2O5/c1-14
    -21(23(29)24(25)30)22-18(
    10-5-11-19(22)31-13-20(27
    )28)26(14)12-16-8-4-7-15-
    6-2-3-9-17(15)16/h2-11H,1
    2-13H2,1H3,(H2,25,30)(H,2
    7,28);
    OCZWKLXXLNWSDH-UHFFFAOYSA-N    		 Cc1c(c2c(n1Cc3cccc4c3cccc4)cccc2OCC(=O)O
    )C(=O)C(=O)N; Cc1n(Cc2cccc3ccccc23)c4ccc
    c(OCC(O)=O)c4c1C(=O)C(N)=O    		 2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid
    9742 7WA
    ZINC000000112552    		 2 C7 H7 N3 InChI=1S/C7H7N3/c8-5-2-1-
    3-6-7(5)10-4-9-6/h1-4H,8H
    2,(H,9,10);
    NZJKEQFPRPAEPO-UHFFFAOYSA-N    		 Nc1cccc2[nH]cnc12; c21c(cccc1N)ncn2; c1c
    c(c2c(c1)[nH]cn2)N    		 1H-benzimidazol-4-amine
    9743 7WB
    ZINC000584905391    		 24 C11 H8 N2 S1 InChI=1S/C11H8N2S/c1-2-4-
    10-8(3-1)9(7-13-10)11-12-
    5-6-14-11/h1-7,12H/b11-9+;
    IUBODNCSFJZWGR-PKNBQFBNSA-N    		 c1ccc2c(c1)C(=C3NC=CS3)C=N2; N1C=CSC1=C2
    C=Nc3ccccc23; c1ccc2c(c1)/C(=C/3\NC=CS3)
    /C=N2; N\1C=CSC\1=C/2C=Nc3ccccc/23    		 (2Z)-2-indol-3-ylidene-3H-1,3-thiazole;
    Camalexin
    9744 7WC 0 C7 H14 N2 O3 InChI=1S/C7H14N2O3/c1-8-5
    (4-6(10)11)7(12)9(2)3/h5,
    8H,4H2,1-3H3,(H,10,11)/t5
    -/m0/s1;
    WKRJPGKRIIJGQE-YFKPBYRVSA-N    		 CNC(CC(=O)O)C(=O)N(C)C; CN[C@@H](CC(O)=O
    )C(=O)N(C)C; CN[CH](CC(O)=O)C(=O)N(C)C;
    CN[C@@H](CC(=O)O)C(=O)N(C)C    		 (3S)-4-(dimethylamino)-3-(methylamino)-4-oxidanylidene-butanoic acid
    9745 7WD
    ZINC000584905374    		 2 C15 H17 N3 O2 InChI=1S/C15H17N3O2/c16-1
    5-17-7-12-5-4-10(8-18(12)
    15)6-11-2-1-3-13-14(11)20
    -9-19-13/h1-3,7,10H,4-6,8
    -9H2,(H2,16,17)/t10-/m0/s
    1;
    GXMMFNNBTMLUSG-JTQLQIEISA-N    		 Nc1ncc2CC[CH](Cn12)Cc3cccc4OCOc34; Nc1nc
    c2CC[C@H](Cn12)Cc3cccc4OCOc34; c1cc(c2c(
    c1)OCO2)CC3CCc4cnc(n4C3)N; c1cc(c2c(c1)O
    CO2)C[C@@H]3CCc4cnc(n4C3)N; c14OCOc1c(CC
    3CCc2cnc(n2C3)N)ccc4    		 (6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
    9746 7WE
    CHEMBL4870218    		 1 C14 H17 Cl N4 O InChI=1S/C14H17ClN4O/c1-1
    8(2)9-10-4-6-11(7-5-10)17
    -12-8-16-19(3)14(20)13(12
    )15/h4-8,17H,9H2,1-3H3;
    NERLHNQOXJXDPS-UHFFFAOYSA-N    		 CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CN(C)C)Cl;
    CN(C)Cc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1;
    CN1N=CC(Nc2ccc(CN(C)C)cc2)=C(Cl)C1=O    		 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
    9747 7WF 1 C10 H22 N2 O8 S2 InChI=1S/C10H22N2O8S2/c13
    -9(7-21(15,16)17)5-11-1-2
    -12(4-3-11)6-10(14)8-22(1
    8,19)20/h9-10,13-14H,1-8H
    2,(H,15,16,17)(H,18,19,20
    )/t9-,10?/m1/s1;
    LVQFQZZGTZFUNF-YHMJZVADSA-N    		 C1CN(CCN1CC(CS(=O)(=O)O)O)CC(CS(=O)(=O)O
    )O; C1CN(CCN1C[C@H](CS(=O)(=O)O)O)CC(CS(
    =O)(=O)O)O; O[CH](CN1CCN(CC1)CC(O)C[S](O
    )(=O)=O)C[S](O)(=O)=O; O[C@H](CN1CCN(CC1
    )CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O    		 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;
    POPSO
    9748 7WG
    ZINC000042684308    		 1 C6 H9 N3 InChI=1S/C6H9N3/c7-6-8-3-
    5(9-6)4-1-2-4/h3-4H,1-2H2
    ,(H3,7,8,9);
    LHDVWRMWQJIACV-UHFFFAOYSA-N    		 c1nc(nc1C2CC2)N; c1c([nH]c(n1)N)C2CC2; N
    c1[nH]c(cn1)C2CC2    		 5-cyclopropyl-1H-imidazol-2-amine
    9749 7WH
    CHEMBL3775380
    ZINC000263620509    		 2 C15 H14 N2 O5 InChI=1S/C15H14N2O5/c1-22
    -8-14(19)17-10-2-3-13(18)
    11(7-10)12-6-9(15(20)21)4
    -5-16-12/h2-7,18H,8H2,1H3
    ,(H,17,19)(H,20,21);
    HHHINYOXTBYXCI-UHFFFAOYSA-N    		 COCC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O;
    COCC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O    		 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
    9750 7WI
    ZINC000001603176    		 1 C10 H13 Cl N2 O2 InChI=1S/C10H13ClN2O2/c1-
    15-6-5-12-10(14)13-9-4-2-
    3-8(11)7-9/h2-4,7H,5-6H2,
    1H3,(H2,12,13,14);
    OCWOGWHGSTYVMJ-UHFFFAOYSA-N    		 Clc1cc(NC(=O)NCCOC)ccc1; COCCNC(=O)Nc1cc
    cc(Cl)c1; COCCNC(=O)Nc1cccc(c1)Cl    		 1-(3-chlorophenyl)-3-(2-methoxyethyl)urea
    9751 7WJ
    ZINC000584905479    		 0 C20 H19 N5 O3 InChI=1S/C20H19N5O3/c21-1
    4(20(27)28)7-10-24-19(26)
    13-11-17(15-5-1-3-8-22-15
    )25-18(12-13)16-6-2-4-9-2
    3-16/h1-6,8-9,11-12,14H,7
    ,10,21H2,(H,24,26)(H,27,2
    8)/t14-/m0/s1;
    ZWXHAHZUODFFJB-AWEZNQCLSA-N    		 N[C@@H](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3cc
    ccn3)C(O)=O; N[CH](CCNC(=O)c1cc(nc(c1)c2
    ccccn2)c3ccccn3)C(O)=O; C(=O)(O)C(CCNC(c
    2cc(c1ncccc1)nc(c2)c3ccccn3)=O)N; c1ccnc
    (c1)c2cc(cc(n2)c3ccccn3)C(=O)NCC[C@@H](C
    (=O)O)N; c1ccnc(c1)c2cc(cc(n2)c3ccccn3)C
    (=O)NCCC(C(=O)O)N    		 (2S)-2-amino-4-[([1~2~,2~2~:2~6~,3~2~-terpyridine]-2~4~-carbonyl)amino]butanoic acid
    9752 7WK
    CHEMBL1370598
    ZINC000000035532    		 4 C16 H21 N O5 InChI=1S/C16H21NO5/c1-16(
    2,20)13(18)9-22-11-7-5-6-
    10-12(21-4)8-14(19)17(3)1
    5(10)11/h5-8,13,18,20H,9H
    2,1-4H3/t13-/m1/s1;
    IUPYLWAXGAJZQC-CYBMUJFWSA-N    		 CC(C)([C@@H](COc1cccc2c1N(C(=O)C=C2OC)C)
    O)O; COC1=CC(=O)N(C)c2c(OC[C@@H](O)C(C)(
    C)O)cccc12; COC1=CC(=O)N(C)c2c(OC[CH](O)
    C(C)(C)O)cccc12; CC(C)(C(COc1cccc2c1N(C(
    =O)C=C2OC)C)O)O    		 foliosidine ;
    4-methoxy-1-methyl-8-[(2~{R})-3-methyl-2,3-bis(oxidanyl)butoxy]quinolin-2-one
    9753 7WL 1 C21 H18 F3 N O4 S3 InChI=1S/C21H18F3NO4S3/c1
    -2-29-17-9-8-15(21(22,23)
    24)12-14(17)13-31-18-10-1
    1-30-19(18)20(26)25-32(27
    ,28)16-6-4-3-5-7-16/h3-12
    H,2,13H2,1H3,(H,25,26);
    AKXBLDKCMACKRY-UHFFFAOYSA-N    		 CCOc1ccc(cc1CSc2ccsc2C(=O)NS(=O)(=O)c3cc
    ccc3)C(F)(F)F; CCOc1ccc(cc1CSc2ccsc2C(=O
    )N[S](=O)(=O)c3ccccc3)C(F)(F)F    		 3-{[2-Ethoxy-5-(trifluoromethyl)benzyl]sulfanyl}-N-(phenylsulfonyl)thiophene-2-carboxamide
    9754 7WN
    CHEMBL4848082    		 1 C14 H15 Cl N4 O InChI=1S/C14H15ClN4O/c1-1
    9-14(20)13(15)12(8-17-19)
    18-11-3-2-9-4-5-16-7-10(9
    )6-11/h2-3,6,8,16,18H,4-5
    ,7H2,1H3;
    VZQFJJGIJFKMFN-UHFFFAOYSA-N    		 CN1N=CC(Nc2cc3CNCCc3cc2)=C(Cl)C1=O; CN1C
    (=O)C(=C(C=N1)Nc2ccc3c(c2)CNCC3)Cl; CN1N
    =CC(=C(Cl)C1=O)Nc2ccc3CCNCc3c2    		 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
    9755 7WO
    CHEMBL3265255
    ZINC000000157162    		 3 C11 H8 O2 InChI=1S/C11H8O2/c12-7-10
    -9-4-2-1-3-8(9)5-6-11(10)
    13/h1-7,13H;
    NTCCNERMXRIPTR-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(c2C=O)O; c2ccc1c(C=O)c(cc
    c1c2)O; Oc1ccc2ccccc2c1C=O    		 2-hydroxynaphthalene-1-carbaldehyde
    9756 7WP 2 C7 H6 N6 O InChI=1S/C7H6N6O/c8-5-4-6
    (13-7(9)12-5)10-1-3(2-14)
    11-4/h1-2H,(H4,8,9,10,12,
    13);
    QBSIXCBKOMWSBZ-UHFFFAOYSA-N    		 Nc1nc(N)c2nc(C=O)cnc2n1; c12nc(C=O)cnc1n
    c(N)nc2N; c1c(nc2c(nc(nc2n1)N)N)C=O    		 2,4-diaminopteridine-6-carbaldehyde
    9757 7WQ
    CHEMBL3660371
    ZINC000001656240    		 2 C8 H8 O3 InChI=1S/C8H8O3/c1-11-7-2
    -3-8(10)6(4-7)5-9/h2-5,10
    H,1H3;
    FZHSPPYCNDYIKD-UHFFFAOYSA-N    		 COc1ccc(O)c(C=O)c1; COc1cc(c(cc1)O)C=O;
    COc1ccc(c(c1)C=O)O    		 2-hydroxy-5-methoxybenzaldehyde
    9758 7WR
    CHEMBL5283256
    ZINC000000895819    		 3 C8 H8 O5 InChI=1S/C8H8O5/c1-13-6-3
    -4(8(11)12)2-5(9)7(6)10/h
    2-3,9-10H,1H3,(H,11,12);
    KWCCUYSXAYTNKA-UHFFFAOYSA-N    		 COc1cc(cc(c1O)O)C(=O)O; COc1cc(cc(O)c1O)
    C(O)=O    		 3-methoxy-4,5-bis(oxidanyl)benzoic acid
    9759 7WT
    CHEMBL1050
    DB19360
    ZINC000013589951    		 3 C23 H34 O5 InChI=1S/C23H34O5/c24-18(
    13-12-17-8-4-3-5-9-17)14-
    15-20-19(21(25)16-22(20)2
    6)10-6-1-2-7-11-23(27)28/
    h1,3-6,8-9,18-22,24-26H,2
    ,7,10-16H2,(H,27,28)/b6-1
    -/t18-,19+,20+,21-,22+/m0
    /s1;
    HNPFPERDNWXAGS-NFVOFSAMSA-N    		 O[CH](CC[CH]1[CH](O)C[CH](O)[CH]1CC=CCCC
    C(O)=O)CCc2ccccc2; O[C@H](CC[C@H]1[C@H](
    O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)CCc2cc
    ccc2; c1ccc(cc1)CC[C@@H](CC[C@H]2[C@@H](
    C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)O; c1
    ccc(cc1)CCC(CCC2C(CC(C2CC=CCCCC(=O)O)O)O
    )O    		 Z-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(3R)-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoic acid;
    7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid
    9760 7WU 4 C26 H34 O8 InChI=1S/C26H34O8/c1-12-1
    1-13-23(4)10-9-14(27)22(2
    ,3)16(23)15(28)18(29)25(1
    3,6)17-19(30)34-26(7,21(3
    2)33-8)20(31)24(12,17)5/h
    11,13,16-18,29H,9-10H2,1-
    8H3/t13-,16+,17-,18+,23-,
    24+,25-,26-/m0/s1;
    MLBMGTVSKMSTNI-MVORVNTJSA-N    		 CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C4C1(C(=O
    )C(OC4=O)(C)C(=O)OC)C)C)O)(C)C)C; CC1=C[
    C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C
    @@]2([C@@H]4[C@@]1(C(=O)[C@@](OC4=O)(C)C
    (=O)OC)C)C)O)(C)C)C; COC(=O)[C]1(C)OC(=O
    )[CH]2[C]3(C)[CH](O)C(=O)[CH]4C(C)(C)C(=
    O)CC[C]4(C)[CH]3C=C(C)[C]2(C)C1=O; COC(=
    O)[C@@]1(C)OC(=O)[C@@H]2[C@@]3(C)[C@H](O
    )C(=O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@
    H]3C=C(C)[C@@]2(C)C1=O    		 methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12,12a-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4a,5,6a,9,10,10b-hexahydronaphtho[1,2-h]isochromene-2-carboxylate
    9761 7WV
    CHEMBL115950
    ZINC000000164706    		 6 C7 H5 Br O2 InChI=1S/C7H5BrO2/c8-6-4-
    2-1-3-5(6)7(9)10/h1-4H,(H
    ,9,10);
    XRXMNWGCKISMOH-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Br; c1ccc(c(c1)C(=O)O)Br;
    c1ccc(c(c1)C(O)=O)Br    		 2-bromobenzoic acid
    9762 7WW 1 C21 H20 Cl N3 O3 InChI=1S/C21H20ClN3O3/c1-
    28-16-8-6-14(7-9-16)25-20
    (17-4-2-3-5-18(17)22)12-1
    9(23-25)21(27)24-11-10-15
    (26)13-24/h2-9,12,15,26H,
    10-11,13H2,1H3/t15-/m1/s1;
    FNYOTLRUGRQFLT-OAHLLOKOSA-N    		 COc1ccc(cc1)n2c(cc(n2)C(=O)N3CC[C@H](C3)
    O)c4ccccc4Cl; COc1ccc(cc1)n2nc(cc2c3cccc
    c3Cl)C(=O)N4CC[CH](O)C4; COc1ccc(cc1)n2n
    c(cc2c3ccccc3Cl)C(=O)N4CC[C@@H](O)C4; CO
    c1ccc(cc1)n2c(cc(n2)C(=O)N3CCC(C3)O)c4cc
    ccc4Cl    		 [5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-[(3R)-3-oxidanylpyrrolidin-1-yl]methanone
    9763 7WX 2 C26 H34 O8 InChI=1S/C26H34O8/c1-12-1
    1-13-22(4)10-9-14(27)21(2
    ,3)16(22)15(28)17(29)24(1
    3,6)26(20(32)34-8)19(31)2
    5(7,33)18(30)23(12,26)5/h
    11,13,16-17,29,33H,9-10H2
    ,1-8H3/t13-,16+,17+,22-,2
    3-,24+,25-,26-/m0/s1;
    FVEJPVCDDWKJQD-ZNSZEARDSA-N    		 CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C
    @H]([C@@]2([C@]4([C@@]1(C(=O)[C@](C4=O)(
    C)O)C)C(=O)OC)C)O)(C)C)C; CC1=CC2C3(CCC(
    =O)C(C3C(=O)C(C2(C4(C1(C(=O)C(C4=O)(C)O)
    C)C(=O)OC)C)O)(C)C)C; COC(=O)[C]12C(=O)[
    C](C)(O)C(=O)[C]1(C)C(=C[CH]3[C]4(C)CCC(
    =O)C(C)(C)[CH]4C(=O)[CH](O)[C]23C)C; COC
    (=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)
    C(=C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4C(
    =O)[C@@H](O)[C@]23C)C    		 methyl (5S,7S,8S,9S,10S,13R,14R,16S)-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
    9764 7WY
    CHEMBL4168815    		 1 C22 H19 Cl N6 InChI=1S/C22H19ClN6/c1-14
    -22-19-8-2-15(16-3-9-21(2
    4)25-13-16)12-20(19)28(10
    -11-29(22)27-26-14)18-6-4
    -17(23)5-7-18/h2-9,12-13H
    ,10-11H2,1H3,(H2,24,25);
    PUTQASIWNBKTDJ-UHFFFAOYSA-N    		 Cc1c-2n(nn1)CCN(c3c2ccc(c3)c4ccc(nc4)N)c
    5ccc(cc5)Cl; Cc1nnn2CCN(c3ccc(Cl)cc3)c4c
    c(ccc4c12)c5ccc(N)nc5; c42c(c1c(C)nnn1CC
    N2c3ccc(cc3)Cl)ccc(c4)c5ccc(nc5)N    		 5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
    9765 7WZ
    CHEMBL4866748    		 1 C12 H13 Cl N4 O InChI=1S/C12H13ClN4O/c1-1
    7-12(18)11(13)10(7-15-17)
    16-9-4-2-8(6-14)3-5-9/h2-
    5,7,16H,6,14H2,1H3;
    QKQSWFRGHKVLDP-UHFFFAOYSA-N    		 CN1N=CC(=C(Cl)C1=O)Nc2ccc(CN)cc2; CN1C(=
    O)C(=C(C=N1)Nc2ccc(cc2)CN)Cl; CN1N=CC(Nc
    2ccc(CN)cc2)=C(Cl)C1=O    		 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
    9766 7X0 6 C26 H36 O9 InChI=1S/C26H36O9/c1-12-1
    1-13-23(4)10-9-14(27)22(2
    ,3)16(23)15(28)18(29)25(1
    3,6)17(19(30)31)24(12,5)2
    0(32)26(7,34)21(33)35-8/h
    11,13,16-18,29,34H,9-10H2
    ,1-8H3,(H,30,31)/t13-,16+
    ,17-,18+,23-,24+,25-,26-/
    m0/s1;
    LIOASRYHIAHNQJ-MVORVNTJSA-N    		 COC(=O)[C@@](C)(O)C(=O)[C@@]1(C)[C@H](C(
    O)=O)[C@@]2(C)[C@H](O)C(=O)[C@@H]3C(C)(C
    )C(=O)CC[C@@]3(C)[C@@H]2C=C1C; COC(=O)[C
    ](C)(O)C(=O)[C]1(C)[CH](C(O)=O)[C]2(C)[C
    H](O)C(=O)[CH]3C(C)(C)C(=O)CC[C]3(C)[CH]
    2C=C1C; CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C
    (C1(C)C(=O)C(C)(C(=O)OC)O)C(=O)O)C)O)(C)
    C)C; CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(
    =O)[C@H]([C@@]2([C@H]([C@]1(C)C(=O)[C@@]
    (C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C
    9767 7X1
    CHEMBL169186
    DB07249
    ZINC000003938356    		 1 C24 H27 Cl N4 O4 InChI=1S/C24H27ClN4O4/c1-
    30-20-12-16-18(13-21(20)3
    1-11-5-10-29-8-3-2-4-9-29
    )26-14-27-24(16)28-22-17(
    25)6-7-19-23(22)33-15-32-
    19/h6-7,12-14H,2-5,8-11,1
    5H2,1H3,(H,26,27,28);
    QHIMVPIOWKYPSO-UHFFFAOYSA-N    		 COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c
    4OCO5)Cl; Clc1ccc5OCOc5c1Nc4ncnc3c4cc(OC
    )c(OCCCN2CCCCC2)c3; COc1cc2c(Nc3c(Cl)ccc
    4OCOc34)ncnc2cc1OCCCN5CCCCC5    		 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
    9768 7X2
    CHEMBL256725
    DB07250
    ZINC000016052641    		 1 C20 H19 Cl N4 O5 InChI=1S/C20H19ClN4O5/c1-
    26-14-8-11(9-15(27-2)18(1
    4)28-3)23-20-22-7-6-16(25
    -20)24-17-12(21)4-5-13-19
    (17)30-10-29-13/h4-9H,10H
    2,1-3H3,(H2,22,23,24,25);
    HMKLUOPMOJOUDZ-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)Nc2nccc(n2)Nc3c(ccc4c3
    OCO4)Cl; Clc1ccc4OCOc4c1Nc2nc(ncc2)Nc3cc
    (OC)c(OC)c(OC)c3; COc1cc(Nc2nccc(Nc3c(Cl
    )ccc4OCOc34)n2)cc(OC)c1OC    		 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE
    9769 7X3
    CHEMBL403673
    DB07251
    ZINC000016052640    		 1 C19 H20 Cl N5 O4 InChI=1S/C19H20ClN5O4/c1-
    26-14-6-5-11(7-13(14)20)2
    3-18-21-10-22-19(25-18)24
    -12-8-15(27-2)17(29-4)16(
    9-12)28-3/h5-10H,1-4H3,(H
    2,21,22,23,24,25);
    ZVWFECUPYCFYBL-UHFFFAOYSA-N    		 Clc3cc(Nc1ncnc(n1)Nc2cc(OC)c(OC)c(OC)c2)
    ccc3OC; COc1ccc(cc1Cl)Nc2ncnc(n2)Nc3cc(c
    (c(c3)OC)OC)OC; COc1ccc(Nc2ncnc(Nc3cc(OC
    )c(OC)c(OC)c3)n2)cc1Cl    		 N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE
    9770 7X4
    CHEMBL257553
    DB07252
    ZINC000029043180    		 1 C17 H14 Cl N5 O4 S InChI=1S/C17H14ClN5O4S/c1
    8-12-4-5-13-16(27-9-26-13
    )15(12)22-14-6-7-20-17(23
    -14)21-10-2-1-3-11(8-10)2
    8(19,24)25/h1-8H,9H2,(H2,
    19,24,25)(H2,20,21,22,23);
    TZHCXOMEOHEZDX-UHFFFAOYSA-N    		 O=S(=O)(N)c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)c
    cc4OCOc34; c1cc(cc(c1)S(=O)(=O)N)Nc2nccc
    (n2)Nc3c(ccc4c3OCO4)Cl; N[S](=O)(=O)c1cc
    cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1    		 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide
    9771 7X5
    CHEMBL445162
    DB07253
    ZINC000029043084    		 1 C18 H15 Cl N4 O4 S InChI=1S/C18H15ClN4O4S/c1
    -28(24,25)12-4-2-3-11(9-1
    2)21-18-20-8-7-15(23-18)2
    2-16-13(19)5-6-14-17(16)2
    7-10-26-14/h2-9H,10H2,1H3
    ,(H2,20,21,22,23);
    QTFCKBFCXDAZIU-UHFFFAOYSA-N    		 O=S(=O)(c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc
    4OCOc34)C; CS(=O)(=O)c1cccc(c1)Nc2nccc(n
    2)Nc3c(ccc4c3OCO4)Cl; C[S](=O)(=O)c1cccc
    (Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1    		 N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
    9772 7X6
    CHEMBL496574
    DB07254
    ZINC000034285198    		 1 C18 H16 Cl N5 O4 S InChI=1S/C18H16ClN5O4S/c1
    -29(25,26)24-12-4-2-3-11(
    9-12)21-18-20-8-7-15(23-1
    8)22-16-13(19)5-6-14-17(1
    6)28-10-27-14/h2-9,24H,10
    H2,1H3,(H2,20,21,22,23);
    KQGTYXRWSIBDOZ-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)Nc2nccc(n2)Nc3c(ccc
    4c3OCO4)Cl; C[S](=O)(=O)Nc1cccc(Nc2nccc(
    Nc3c(Cl)ccc4OCOc34)n2)c1; O=S(=O)(Nc1ccc
    c(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C    		 N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE
    9773 7X7
    CHEMBL255874
    DB07255
    ZINC000029042996    		 1 C21 H20 Cl N5 O3 InChI=1S/C21H20ClN5O3/c22
    -16-4-5-17-20(30-13-29-17
    )19(16)25-18-6-7-23-21(26
    -18)24-14-2-1-3-15(12-14)
    27-8-10-28-11-9-27/h1-7,1
    2H,8-11,13H2,(H2,23,24,25
    ,26);
    PNEWIQAEGKQNCE-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5
    c4OCO5)Cl; Clc2ccc1OCOc1c2Nc3nc(ncc3)Nc5
    cc(N4CCOCC4)ccc5; Clc1ccc2OCOc2c1Nc3ccnc
    (Nc4cccc(c4)N5CCOCC5)n3    		 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE
    9774 7X8
    CHEMBL500724
    DB07256
    ZINC000034285196    		 1 C18 H14 Cl N5 O3 InChI=1S/C18H14ClN5O3/c19
    -12-4-5-13-16(27-9-26-13)
    15(12)23-14-6-7-21-18(24-
    14)22-11-3-1-2-10(8-11)17
    (20)25/h1-8H,9H2,(H2,20,2
    5)(H2,21,22,23,24);
    ZVQZIVCQLFGXFZ-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
    )C(=O)N; O=C(N)c1cc(ccc1)Nc2nccc(n2)Nc3c
    (Cl)ccc4OCOc34; NC(=O)c1cccc(Nc2nccc(Nc3
    c(Cl)ccc4OCOc34)n2)c1    		 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE
    9775 7X9
    CHEMBL1572972
    ZINC000000156820    		 6 C14 H12 F N O3 InChI=1S/C14H12FNO3/c1-7-
    2-3-8-4-9(15)5-10-12(8)16
    (7)6-11(13(10)17)14(18)19
    /h4-7H,2-3H2,1H3,(H,18,19
    )/t7-/m1/s1;
    DPSPPJIUMHPXMA-SSDOTTSWSA-N    		 C[C@@H]1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F;
    C[C@@H]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)
    =O; CC1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F;
    C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O    		 (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
    9776 7XA 2 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c8-6-4
    -2-1-3-5-7(10)9-11/h11H,1
    -6,8H2,(H,9,10);
    ZNRIHNWROBMJQJ-UHFFFAOYSA-N    		 ONC(CCCCCCN)=O; C(CCCN)CCC(=O)NO; NCCCCC
    CC(=O)NO    		 7-amino-N-hydroxyheptanamide
    9777 7XB
    CHEMBL5200025    		 2 C21 H18 F5 N5 O4 InChI=1S/C21H18F5N5O4/c1-
    10-5-12(35-18(25)26)3-4-1
    5(10)28-19-29-20(33)31(9-
    16(32)27-2)21(34)30(19)8-
    11-6-13(22)17(24)14(23)7-
    11/h3-7,18H,8-9H2,1-2H3,(
    H,27,32)(H,28,29,33);
    JHDIUUFGPILEJO-UHFFFAOYSA-N    		 CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(
    Cc3cc(F)c(F)c(F)c3)C1=O; Cc1cc(ccc1NC2=N
    C(=O)N(C(=O)N2Cc3cc(c(c(c3)F)F)F)CC(=O)N
    C)OC(F)F    		 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide
    9778 7XC
    ZINC000006512393    		 0 C10 H14 N4 O2 InChI=1S/C10H14N4O2/c11-8
    (9(15)16)5-6-1-3-7(4-2-6)
    14-10(12)13/h1-4,8H,5,11H
    2,(H,15,16)(H4,12,13,14)/
    t8-/m1/s1;
    FYMNTAQFDTZISY-MRVPVSSYSA-N    		 N[C@H](Cc1ccc(NC(N)=N)cc1)C(O)=O; [H]/N=
    C(\N)/Nc1ccc(cc1)C[C@H](C(=O)O)N; c1cc(c
    cc1CC(C(=O)O)N)NC(=N)N; N[CH](Cc1ccc(NC(
    N)=N)cc1)C(O)=O    		 (2R)-2-azanyl-3-(4-carbamimidamidophenyl)propanoic acid
    9779 7XD
    ZINC000014956607    		 1 C27 H22 N4 O2 InChI=1S/C27H22N4O2/c32-2
    6-22(10-5-11-23(26)25-15-
    20-17-28-13-12-24(20)31-2
    5)19-7-4-6-18(14-19)16-29
    -27(33)30-21-8-2-1-3-9-21
    /h1-15,17,31-32H,16H2,(H2
    ,29,30,33);
    MYWMHTLQFNYXPC-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)NCc2cccc(c2)c3cccc(c3O)c
    4cc5cnccc5[nH]4; Oc1c(cccc1c2cccc(CNC(=O
    )Nc3ccccc3)c2)c4[nH]c5ccncc5c4    		 1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea
    9780 7XE
    CHEMBL4850516    		 1 C14 H15 Cl N4 O InChI=1S/C14H15ClN4O/c1-1
    9-14(20)13(15)12(8-17-19)
    18-11-3-2-10-7-16-5-4-9(1
    0)6-11/h2-3,6,8,16,18H,4-
    5,7H2,1H3;
    QFMNJCUEVHZUMC-UHFFFAOYSA-N    		 CN1N=CC(=C(Cl)C1=O)Nc2ccc3CNCCc3c2; CN1C
    (=O)C(=C(C=N1)Nc2ccc3c(c2)CCNC3)Cl; CN1N
    =CC(Nc2cc3CCNCc3cc2)=C(Cl)C1=O    		 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one
    9781 7XF 6 C12 H19 N2 O7 P S InChI=1S/C12H19N2O7PS/c1-
    7-11(15)9(5-14-10(2-3-23)
    12(16)17)8(4-13-7)6-21-22
    (18,19)20/h4,10,14-15,23H
    ,2-3,5-6H2,1H3,(H,16,17)(
    H2,18,19,20)/t10-/m0/s1;
    PXCMMZUTCUCUSM-JTQLQIEISA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCS)C(O)
    =O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H
    ](CCS)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O
    )CNC(CCS)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)
    c(CN[CH](CCS)C(O)=O)c1O    		 (2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-sulfanyl-butanoic acid
    9782 7XG
    CHEMBL4068192    		 1 C25 H30 F N5 O InChI=1S/C25H30FN5O/c1-17
    -5-4-6-23(26)21(17)13-30-
    14-22(24(15-30)29(2)3)19-
    9-7-18(8-10-19)20-11-28-3
    1(12-20)16-25(27)32/h4-12
    ,22,24H,13-16H2,1-3H3,(H2
    ,27,32)/t22-,24+/m1/s1;
    BHCIUNLNTMWBGM-VWNXMTODSA-N    		 Cc1cccc(c1CN2CC(C(C2)N(C)C)c3ccc(cc3)c4c
    nn(c4)CC(=O)N)F; Cc1cccc(c1CN2C[C@@H]([C
    @H](C2)N(C)C)c3ccc(cc3)c4cnn(c4)CC(=O)N)
    F; CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)c3cnn
    (CC(N)=O)c3)Cc4c(C)cccc4F; c4cc(C)c(CN3C
    C(c1ccc(cc1)c2cnn(c2)CC(N)=O)C(C3)N(C)C)
    c(c4)F; CN(C)[CH]1CN(C[CH]1c2ccc(cc2)c3c
    nn(CC(N)=O)c3)Cc4c(C)cccc4F    		 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
    9783 7XH
    CHEMBL4167702    		 1 C29 H37 F N6 O4 S InChI=1S/C29H37FN6O4S/c1-
    21(2)35-10-8-34(9-11-35)2
    0-22-4-5-25(26(30)16-22)2
    7-17-23(6-7-31-27)33-41(3
    7,38)28-18-24(19-32-29(28
    )39-3)36-12-14-40-15-13-3
    6/h4-7,16-19,21H,8-15,20H
    2,1-3H3,(H,31,33);
    ODQVPYNCHSLNGV-UHFFFAOYSA-N    		 COc1ncc(cc1[S](=O)(=O)Nc2ccnc(c2)c3ccc(C
    N4CCN(CC4)C(C)C)cc3F)N5CCOCC5; CC(C)N1CC
    N(CC1)Cc2ccc(c(c2)F)c3cc(ccn3)NS(=O)(=O)
    c4cc(cnc4OC)N5CCOCC5    		 ~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide
    9784 7XI 1 C14 H12 Cl F2 N5 O InChI=1S/C14H12ClF2N5O/c1
    5-14-20-12(18)11-13(21-14
    )22(7-19-11)5-8-2-1-3-9(4
    -8)23-6-10(16)17/h1-4,7,1
    0H,5-6H2,(H2,18,20,21);
    SGWRECBGDPUACK-UHFFFAOYSA-N    		 Nc1nc(Cl)nc2n(Cc3cccc(OCC(F)F)c3)cnc12;
    c1cc(cc(c1)OCC(F)F)Cn2cnc3c2nc(nc3N)Cl    		 2-chloro-9-(3-(2,2-difluoroethoxy)benzyl)-9H-purin-6-amine
    9785 7XJ 1 C17 H16 N4 O InChI=1S/C17H16N4O/c18-16
    -15-7-6-14(10-13(15)8-9-1
    9-16)21-17(22)20-11-12-4-
    2-1-3-5-12/h1-10H,11H2,(H
    2,18,19)(H2,20,21,22);
    HFHRTXJNMUTIEE-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)Nc2ccc3c(c2)ccnc3N; Nc1
    nccc2cc(NC(=O)NCc3ccccc3)ccc12    		 1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea
    9786 7XK 2 C27 H40 N4 O6 InChI=1S/C27H40N4O6/c1-27
    (2,3)14-21(24(34)29-20(15
    -32)13-19-11-12-28-23(19)
    33)30-25(35)22(18-9-10-18
    )31-26(36)37-16-17-7-5-4-
    6-8-17/h4-8,18-22,32H,9-1
    6H2,1-3H3,(H,28,33)(H,29,
    34)(H,30,35)(H,31,36)/t19
    -,20-,21-,22-/m0/s1;
    CGQZXXIEHUKDIH-CMOCDZPBSA-N    		 CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C
    (C2CC2)NC(=O)OCc3ccccc3; CC(C)(C)C[C@H](
    NC(=O)[C@@H](NC(=O)OCc1ccccc1)C2CC2)C(=O
    )N[C@H](CO)C[C@@H]3CCNC3=O; CC(C)(C)C[CH
    ](NC(=O)[CH](NC(=O)OCc1ccccc1)C2CC2)C(=O
    )N[CH](CO)C[CH]3CCNC3=O; O=C(OCc1ccccc1)
    NC(C1CC1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CC
    NC1=O)CO; CC(C)(C)C[C@@H](C(=O)N[C@@H](C
    [C@@H]1CCNC1=O)CO)NC(=O)[C@H](C2CC2)NC(=
    O)OCc3ccccc3    		 N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9787 7XL 1 C11 H19 N3 O11 P2 InChI=1S/C11H19N3O11P2/c1
    2-7-1-2-14(11(18)13-7)10-
    9(17)8(16)6(24-10)5-23-27
    (21,22)25-26(19,20)4-3-15
    /h1-2,6,8-10,15-17H,3-5H2
    ,(H,19,20)(H,21,22)(H2,12
    ,13,18)/t6-,8-,9-,10-/m1/
    s1;
    ODFOOQGQRDVSPW-PEBGCTIMSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(CCO)O)O)O; NC1=NC(=O)N(C=C1)[C@@H]2
    O[C@H](CO[P](O)(=O)O[P](O)(=O)CCO)[C@@H]
    (O)[C@H]2O; NC1=NC(=O)N(C=C1)[CH]2O[CH](
    CO[P](O)(=O)O[P](O)(=O)CCO)[CH](O)[CH]2O
    ; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([
    C@H](O2)COP(=O)(O)OP(=O)(CCO)O)O)O    		 [[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic acid
    9788 7XM 1 C9 H9 N3 InChI=1S/C9H9N3/c10-7-1-2
    -8-6(5-7)3-4-12-9(8)11/h1
    -5H,10H2,(H2,11,12);
    FTEJISMJEPMEAC-UHFFFAOYSA-N    		 Nc1ccc2c(ccnc2N)c1; c1cc2c(ccnc2N)cc1N isoquinoline-1,6-diamine
    9789 7XN
    CHEMBL4872328    		 1 C26 H33 N5 O4 S InChI=1S/C26H33N5O4S/c1-2
    0(2)31-11-9-30(10-12-31)8
    -4-5-21-15-24(19-27-17-21
    )29-36(32,33)25-16-23(18-
    28-26(25)34-3)22-6-13-35-
    14-7-22/h6,15-20,29H,7-14
    H2,1-3H3;
    WSRDHUWKQAFXNI-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c
    3cc(cnc3OC)C4=CCOCC4; COc1ncc(cc1[S](=O)
    (=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CC
    OCC4    		 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide
    9790 7XO
    CHEMBL2178351
    ZINC000072318553    		 4 C25 H30 N8 InChI=1S/C25H30N8/c1-18(2
    )33-23-22(29-25(33)28-19-
    7-5-4-6-8-19)17-26-24(30-
    23)27-20-9-11-21(12-10-20
    )32-15-13-31(3)14-16-32/h
    4-12,17-18H,13-16H2,1-3H3
    ,(H,28,29)(H,26,27,30);
    BJQHKZQCLPRNHN-UHFFFAOYSA-N    		 CC(C)n1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C
    )nc1Nc5ccccc5; CC(C)n1c(Nc2ccccc2)nc3cnc
    (Nc4ccc(cc4)N5CCN(C)CC5)nc13    		 N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine
    9791 7XP 1 C17 H34 N4 O10 InChI=1S/C17H34N4O10/c18-
    4-1-5(19)15(31-17-12(26)8
    (20)6(23)3-28-17)13(27)14
    (4)30-16-9(21)11(25)10(24
    )7(2-22)29-16/h4-17,22-27
    H,1-3,18-21H2/t4-,5+,6+,7
    +,8-,9+,10+,11+,12+,13-,1
    4+,15-,16+,17+/m0/s1;
    RSLPMOUJEPMGIJ-FHNUIXEPSA-N    		 N[CH]1C[CH](N)[CH](O[CH]2OC[CH](O)[CH](N
    )[CH]2O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](
    O)[CH](O)[CH]3N; C3(C(O)C(N)C(OC2C(C(OC1
    C(O)C(C(CO1)O)N)C(CC2N)N)O)OC3CO)O; C1[C
    @@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]
    2[C@@H]([C@H]([C@@H](CO2)O)N)O)O)O[C@@H]
    3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N
    ; N[C@H]1C[C@@H](N)[C@H](O[C@H]2OC[C@@H]
    (O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H
    ]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N; C1
    C(C(C(C(C1N)OC2C(C(C(CO2)O)N)O)O)OC3C(C(
    C(C(O3)CO)O)O)N)N    		 (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
    9792 7XQ
    CHEMBL4638533    		 12 C12 H16 F N5 O3 InChI=1S/C12H16FN5O3/c13-
    6-5(1-2-19)9(20)10(21)8(6
    )18-4-17-7-11(14)15-3-16-
    12(7)18/h3-6,8-10,19-21H,
    1-2H2,(H2,14,15,16)/t5-,6
    +,8+,9+,10-/m0/s1;
    BHBYBYPYUGVDDF-LUTUWXHWSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(C3F)CCO)O)O)N;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([
    C@H]([C@H]3F)CCO)O)O)N; Nc1ncnc2n(cnc12)
    [C@H]3[C@H](O)[C@H](O)[C@@H](CCO)[C@H]3F
    ; Nc1ncnc2n(cnc12)[CH]3[CH](O)[CH](O)[CH
    ](CCO)[CH]3F    		 (1R,2S,3S,4R,5R)-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyethyl)cyclopentane-1,2-diol
    9793 7XR
    CHEMBL2178352
    ZINC000095580356    		 3 C27 H32 N8 InChI=1S/C27H32N8/c1-33-1
    5-17-34(18-16-33)22-13-11
    -21(12-14-22)29-26-28-19-
    24-25(32-26)35(23-9-5-6-1
    0-23)27(31-24)30-20-7-3-2
    -4-8-20/h2-4,7-8,11-14,19
    ,23H,5-6,9-10,15-18H2,1H3
    ,(H,30,31)(H,28,29,32);
    QPOURHROVVCOHC-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)
    Nc5ccccc5)C6CCCC6; CN1CCN(CC1)c2ccc(Nc3n
    cc4nc(Nc5ccccc5)n(C6CCCC6)c4n3)cc2    		 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
    9794 7XS
    CHEMBL4095252    		 4 C20 H25 N5 O2 InChI=1S/C20H25N5O2/c1-13
    (2)9-17-18-19(24(3)23-17)
    21-12-22-20(18)25-10-16(1
    1-25)27-15-7-5-14(26-4)6-
    8-15/h5-8,12-13,16H,9-11H
    2,1-4H3;
    DGEVGQKNMPFAGC-UHFFFAOYSA-N    		 N2(CC(Oc1ccc(OC)cc1)C2)c4ncnc3c4c(CC(C)C
    )nn3C; CC(C)Cc1c2c(ncnc2N3CC(C3)Oc4ccc(c
    c4)OC)n(n1)C; COc1ccc(OC2CN(C2)c3ncnc4n(
    C)nc(CC(C)C)c34)cc1    		 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
    9795 7XT 1 C28 H44 N4 O6 InChI=1S/C28H44N4O6/c1-18
    (2)28(6,32-26(37)38-17-19
    -10-8-7-9-11-19)25(36)31-
    22(15-27(3,4)5)24(35)30-2
    1(16-33)14-20-12-13-29-23
    (20)34/h7-11,18,20-22,33H
    ,12-17H2,1-6H3,(H,29,34)(
    H,30,35)(H,31,36)(H,32,37
    )/t20-,21-,22-,28-/m0/s1;
    OSUADHICZNMIND-STFWXSJUSA-N    		 CC(C)[C@@](C)(C(=O)N[C@@H](CC(C)(C)C)C(=
    O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2c
    cccc2; CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=
    O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@
    H]2CCNC2=O; CC(C)[C](C)(NC(=O)OCc1ccccc1
    )C(=O)N[CH](CC(C)(C)C)C(=O)N[CH](CO)C[CH
    ]2CCNC2=O; CC(C)C(C)(NC(=O)OCc1ccccc1)C(
    =O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO; C
    C(C)C(C)(C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CC
    NC1=O)CO)NC(=O)OCc2ccccc2    		 N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9796 7XU
    CHEMBL2178353
    ZINC000095573972    		 5 C28 H34 N8 InChI=1S/C28H34N8/c1-34-1
    6-18-35(19-17-34)23-14-12
    -22(13-15-23)30-27-29-20-
    25-26(33-27)36(24-10-6-3-
    7-11-24)28(32-25)31-21-8-
    4-2-5-9-21/h2,4-5,8-9,12-
    15,20,24H,3,6-7,10-11,16-
    19H2,1H3,(H,31,32)(H,29,3
    0,33);
    AHHAKQCKRCKTEH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)
    Nc5ccccc5)C6CCCCC6; CN1CCN(CC1)c2ccc(Nc3
    ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2    		 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
    9797 7XV
    CHEMBL4074798    		 4 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c1-13
    (2)10-16-20-21-17-11-19-1
    2-18(22(16)17)24-9-8-14-6
    -4-5-7-15(14)23-3/h4-7,11
    -13H,8-10H2,1-3H3;
    VHLGQXDYVLGVOI-UHFFFAOYSA-N    		 CC(C)Cc1nnc2n1c(cnc2)OCCc3ccccc3OC; n12c
    (cncc1nnc2CC(C)C)OCCc3ccccc3OC; COc1cccc
    c1CCOc2cncc3nnc(CC(C)C)n23    		 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
    9798 7XW
    CHEMBL4469876    		 1 C17 H18 N2 O4 S InChI=1S/C17H18N2O4S/c1-2
    2-17-16(19-24(20,21)15-5-
    3-2-4-6-15)11-14(12-18-17
    )13-7-9-23-10-8-13/h2-7,1
    1-12,19H,8-10H2,1H3;
    OZEVUWLUKNYTLV-UHFFFAOYSA-N    		 COc1c(cc(cn1)C2=CCOCC2)NS(=O)(=O)c3ccccc
    3; COc1ncc(cc1N[S](=O)(=O)c2ccccc2)C3=CC
    OCC3    		 N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide;
    N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide
    9799 7XX
    CHEMBL4092292
    ZINC000001391031    		 7 C13 H10 Cl2 N2 O2 InChI=1S/C13H10Cl2N2O2/c1
    -17-6-7(5-10(17)13(16)19)
    12(18)8-3-2-4-9(14)11(8)1
    5/h2-6H,1H3,(H2,16,19);
    FMLVUFPKCOWTII-UHFFFAOYSA-N    		 Cn1cc(cc1C(N)=O)C(=O)c2cccc(Cl)c2Cl; Cn1
    cc(cc1C(=O)N)C(=O)c2cccc(c2Cl)Cl    		 4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide
    9800 7XY
    CHEMBL1230587
    ZINC000016052337    		 4 C29 H27 Cl N2 O5 S2 InChI=1S/C29H27ClN2O5S2/c
    30-24-13-7-8-21(18-24)19-
    32(28(33)29(34)35)20-25-1
    4-15-27(38-25)39(36,37)31
    -17-16-26(22-9-3-1-4-10-2
    2)23-11-5-2-6-12-23/h1-15
    ,18,26,31H,16-17,19-20H2,
    (H,34,35);
    VTJWHBBWMSLPBI-UHFFFAOYSA-N    		 OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c
    2ccccc2)c3ccccc3)Cc4cccc(Cl)c4; c1ccc(cc
    1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)C
    l)C(=O)C(=O)O)c4ccccc4; O=S(=O)(c1sc(cc1
    )CN(C(=O)C(=O)O)Cc2cccc(Cl)c2)NCCC(c3ccc
    cc3)c4ccccc4    		 {(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFONYL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).