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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    401
    0BI
    CHEMBL595066
    ZINC000043203209    		 6 C35 H45 N3 O4 InChI=1S/C35H45N3O4/c1-24
    (2)27-9-7-10-29(20-27)35(
    12-13-35)37-22-33(39)32-1
    9-25-8-6-11-31(18-25)42-1
    5-5-4-14-36-30-17-26(23-4
    1-3)16-28(21-30)34(40)38-
    32/h6-11,16-18,20-21,24,3
    2-33,36-37,39H,4-5,12-15,
    19,22-23H2,1-3H3,(H,38,40
    )/t32-,33+/m0/s1;
    GCZHKZTYTMTFGU-JHOUSYSJSA-N    		 COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c
    2)[C@H](O)CNC4(CC4)c5cccc(c5)C(C)C)c3; C
    C(C)c1cccc(c1)C2(CC2)NCC(C3Cc4cccc(c4)OC
    CCCNc5cc(cc(c5)C(=O)N3)COC)O; CC(C)c1ccc
    c(c1)C2(CC2)NC[C@H]([C@@H]3Cc4cccc(c4)OC
    CCCNc5cc(cc(c5)C(=O)N3)COC)O; COCc1cc2NC
    CCCOc3cccc(C[CH](NC(=O)c(c1)c2)[CH](O)CN
    C4(CC4)c5cccc(c5)C(C)C)c3    		 (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one;
    (S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyclopropylamino]-ethyl}-19-methoxymethyl-11-oxa 3,16-diaza-tricyclo[15.3.1.1*6,10*]docosa-1(21),6,8,10(22),17 ,19-hexaen-2-one
    402
    0BJ
    ZINC000036375397    		 5 C16 H14 O6 InChI=1S/C16H14O6/c1-8-6-
    9(16(21)22-2)13(12(19)7-8
    )15(20)14-10(17)4-3-5-11(
    14)18/h3-7,17-19H,1-2H3;
    HZZOIPFDIKYDFZ-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)O)C(=O)c2c(cccc2O)O)C(=O)OC
    ; COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O    		 methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate
    403
    0BK
    CHEMBL5082356    		 1 C20 H23 F2 N5 O4 S InChI=1S/C20H23F2N5O4S/c1
    -19(32(3,29)30)6-7-20(10-
    21,27-18(19)23)13-8-12(4-
    5-14(13)22)26-17(28)15-9-
    16(31-2)25-11-24-15/h4-5,
    8-9,11H,6-7,10H2,1-3H3,(H
    2,23,27)(H,26,28)/t19-,20
    -/m1/s1;
    XXQXCRMADCRFEB-WOJBJXKFSA-N    		 CC1(CCC(N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc(
    ncn3)OC)S(=O)(=O)C; FCC1(CCC(C)(C(N)=N1)
    S(C)(=O)=O)c1cc(NC(=O)c2cc(OC)ncn2)ccc1F
    ; C[C@]1(CC[C@@](N=C1N)(CF)c2cc(ccc2F)NC
    (=O)c3cc(ncn3)OC)S(=O)(=O)C; COc1cc(ncn1
    )C(=O)Nc2ccc(F)c(c2)[C@]3(CF)CC[C@](C)(C
    (=N3)N)[S](C)(=O)=O; COc1cc(ncn1)C(=O)Nc
    2ccc(F)c(c2)[C]3(CF)CC[C](C)(C(=N3)N)[S]
    (C)(=O)=O    		 N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide
    404
    0BL    		 1 C22 H21 N3 O2 S InChI=1S/C22H21N3O2S/c1-1
    3-15-9-5-6-10-17(15)27-20
    (13)22(26)25-12-19-16(11-
    18(28-19)21(23)24)14-7-3-
    2-4-8-14/h2-11,13,20H,12H
    2,1H3,(H3,23,24)(H,25,26)
    /t13-,20-/m0/s1;
    QERFBMVUQIBGIZ-RBZFPXEDSA-N    		 C[C@@H]1[C@H](Oc2ccccc12)C(=O)NCc3sc(cc3
    c4ccccc4)C(N)=N; [H]/N=C(/c1cc(c(s1)CNC(
    =O)[C@@H]2[C@H](c3ccccc3O2)C)c4ccccc4)\N
    ; C[CH]1[CH](Oc2ccccc12)C(=O)NCc3sc(cc3c
    4ccccc4)C(N)=N; CC1c2ccccc2OC1C(=O)NCc3c
    (cc(s3)C(=N)N)c4ccccc4    		 (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
    405
    0BM
    CHEMBL356065
    ZINC000003807291    		 1 C22 H34 N6 O4 S InChI=1S/C22H34N6O4S/c1-3
    3(31,32)26-18(14-16-6-3-2
    -4-7-16)21(30)28-11-5-8-1
    9(28)20(29)25-15-17-9-12-
    27(13-10-17)22(23)24/h2-4
    ,6-7,17-19,26H,5,8-15H2,1
    H3,(H3,23,24)(H,25,29)/t1
    8-,19+/m1/s1;
    UCVAQBJLJIKTFJ-MOPGFXCFSA-N    		 C[S](=O)(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[
    C@H]2C(=O)NCC3CCN(CC3)C(N)=N; C[S](=O)(=
    O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NC
    C3CCN(CC3)C(N)=N; CS(=O)(=O)NC(Cc1ccccc1
    )C(=O)N2CCCC2C(=O)NCC3CCN(CC3)C(=N)N; O=
    C(NCC1CCN(C(=[N@H])N)CC1)C3N(C(=O)C(NS(=
    O)(=O)C)Cc2ccccc2)CCC3; [H]/N=C(\N)/N1CC
    C(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3
    ccccc3)NS(=O)(=O)C    		 N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide
    406
    0BN    		 0 C10 H13 N3 O2 InChI=1S/C10H13N3O2/c11-8
    (10(14)15)5-6-1-3-7(4-2-6
    )9(12)13/h1-4,8H,5,11H2,(
    H3,12,13)(H,14,15)/t8-/m0
    /s1;
    XPRCPVGCTGELMN-QMMMGPOBSA-N    		 [H]/N=C(\c1ccc(cc1)C[C@@H](C(=O)O)N)/N;
    N[C@@H](Cc1ccc(cc1)C(N)=N)C(O)=O; c1cc(c
    cc1CC(C(=O)O)N)C(=N)N; N[CH](Cc1ccc(cc1)
    C(N)=N)C(O)=O; O=C(O)C(N)Cc1ccc(cc1)C(=[
    N@H])N    		 4-carbamimidoyl-L-phenylalanine
    407
    0BO    		 1 C30 H40 N4 O6 InChI=1S/C30H40N4O6/c35-2
    6(30(39)32-21-12-13-21)22
    (16-20-10-6-14-31-27(20)3
    6)33-28(37)23(15-18-7-2-1
    -3-8-18)34-29(38)25-17-19
    -9-4-5-11-24(19)40-25/h4-
    5,9,11,17-18,20-23,26,35H
    ,1-3,6-8,10,12-16H2,(H,31
    ,36)(H,32,39)(H,33,37)(H,
    34,38)/t20-,22-,23-,26+/m
    0/s1;
    FLHCDUBGBDAQOK-PETUGJSASA-N    		 c1ccc2c(c1)cc(o2)C(=O)NC(CC3CCCCC3)C(=O)
    NC(CC4CCCNC4=O)C(C(=O)NC5CC5)O; c1ccc2c(
    c1)cc(o2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C
    @@H](C[C@@H]4CCCNC4=O)[C@H](C(=O)NC5CC5)
    O; O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](
    CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC
    5; O[C@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[
    C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)
    NC5CC5    		 N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
    408
    0BP
    CHEMBL39879
    ZINC000000105227    		 2 C10 H8 N2 InChI=1S/C10H8N2/c1-3-7-1
    1-9(5-1)10-6-2-4-8-12-10/
    h1-8H;
    ROFVEXUMMXZLPA-UHFFFAOYSA-N    		 n2c(c1ccccn1)cccc2; c1ccc(nc1)c2ccccn2;
    c1ccnc(c1)c2ccccn2    		 2,2'-bipyridine
    409
    0BQ
    CHEMBL5079178    		 1 C9 H7 N5 O InChI=1S/C9H7N5O/c15-9-12
    -8(13-14-9)7-10-5-3-1-2-4
    -6(5)11-7/h1-4H,(H,10,11)
    (H2,12,13,14,15);
    RSNCHZFKYVCLEY-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)C3=NNC(=O)N3; O=C1NC
    (=NN1)c1[NH]c2ccccc2n1; O=C1NN=C(N1)c2[n
    H]c3ccccc3n2    		 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
    410
    0BR
    CHEMBL531471
    ZINC000000156021    		 2 C20 H26 N2 O2 InChI=1S/C20H26N2O2/c1-3-
    13-12-22-9-7-14(13)10-19(
    22)20(23)16-6-8-21-18-5-4
    -15(24-2)11-17(16)18/h4-6
    ,8,11,13-14,19-20,23H,3,7
    ,9-10,12H2,1-2H3/t13-,14+
    ,19-,20+/m0/s1;
    LJOQGZACKSYWCH-FOEVPDMQSA-N    		 CC[C@H]1C[N@]2CC[C@@H]1C[C@H]2[C@@H](c3c
    cnc4c3cc(cc4)OC)O; CC[C@H]1C[N@@]2CC[C@@
    H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34; O(
    c4cc1c(nccc1C(O)C2N3CCC(C2)C(CC)C3)cc4)C
    ; CCC1CN2CCC1CC2C(c3ccnc4c3cc(cc4)OC)O;
    CC[CH]1C[N]2CC[CH]1C[CH]2[CH](O)c3ccnc4c
    cc(OC)cc34    		 (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol
    411
    0BS    		 1 C21 H19 N3 O3 S InChI=1S/C21H19N3O3S/c22-
    21(23)18-10-15(14-4-2-1-3
    -5-14)19(28-18)11-24-20(2
    5)9-13-6-7-16-17(8-13)27-
    12-26-16/h1-8,10H,9,11-12
    H2,(H3,22,23)(H,24,25);
    SEHSYDKIRJLARO-UHFFFAOYSA-N    		 [H]/N=C(/c1cc(c(s1)CNC(=O)Cc2ccc3c(c2)OC
    O3)c4ccccc4)\N; NC(=N)c1sc(CNC(=O)Cc2ccc
    3OCOc3c2)c(c1)c4ccccc4; c1ccc(cc1)c2cc(s
    c2CNC(=O)Cc3ccc4c(c3)OCO4)C(=N)N    		 2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide
    412
    0BT
    ZINC000098207784    		 1 C17 H18 I N2 O8 P InChI=1S/C17H18IN2O8P/c1-
    9-7-20(16(22)19-15(9)21)1
    4-6-12-13(27-14)8-26-17(2
    8-12,29(23,24)25)10-2-4-1
    1(18)5-3-10/h2-5,7,12-14H
    ,6,8H2,1H3,(H,19,21,22)(H
    2,23,24,25)/t12-,13-,14-,
    17-/m1/s1;
    CXQVVVNMWAGPGY-VMUDFCTBSA-N    		 CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(c4cc
    c(cc4)I)P(=O)(O)O; O=C1C(=CN(C(=O)N1)C4O
    C2C(OC(OC2)(c3ccc(I)cc3)P(=O)(O)O)C4)C;
    CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2
    )CO[C@@](O3)(c4ccc(cc4)I)P(=O)(O)O; CC1=
    CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccc(I)cc
    4)[P](O)(O)=O)C(=O)NC1=O; CC1=CN([C@H]2C
    [C@H]3O[C@](OC[C@H]3O2)(c4ccc(I)cc4)[P](
    O)(O)=O)C(=O)NC1=O    		 1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
    413
    0BU
    CHEMBL1206126    		 7 C35 H26 N4 O21 S6 InChI=1S/C35H26N4O21S6/c4
    0-33(38-25-7-9-27(63(49,5
    0)51)23-13-21(61(43,44)45
    )15-29(31(23)25)65(55,56)
    57)17-3-1-5-19(11-17)36-3
    5(42)37-20-6-2-4-18(12-20
    )34(41)39-26-8-10-28(64(5
    2,53)54)24-14-22(62(46,47
    )48)16-30(32(24)26)66(58,
    59)60/h1-16H,(H,38,40)(H,
    39,41)(H2,36,37,42)(H,43,
    44,45)(H,46,47,48)(H,49,5
    0,51)(H,52,53,54)(H,55,56
    ,57)(H,58,59,60);
    JMONOAYAUIIKMS-UHFFFAOYSA-N    		 O[S](=O)(=O)c1cc2c(ccc(NC(=O)c3cccc(NC(=
    O)Nc4cccc(c4)C(=O)Nc5ccc(c6cc(cc(c56)[S]
    (O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)c3)c
    2c(c1)[S](O)(=O)=O)[S](O)(=O)=O; c1cc(cc
    (c1)NC(=O)Nc2cccc(c2)C(=O)Nc3ccc(c4c3c(c
    c(c4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(
    =O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=
    O)O)S(=O)(=O)O; O=S(=O)(O)c1c2c(cc(c1)S(
    =O)(=O)O)c(ccc2NC(=O)c3cc(ccc3)NC(=O)Nc4
    cccc(c4)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O
    )O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O    		 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid;
    NF023
    414
    0BV
    ZINC000098207785    		 1 C16 H12 O InChI=1S/C16H12O/c17-10-9
    -13-11-12-5-1-2-6-14(12)1
    6-8-4-3-7-15(13)16/h1-8,1
    0-11H,9H2;
    GLWZSGUBBSQBKG-UHFFFAOYSA-N    		 O=CCc2cc3c(c1c2cccc1)cccc3; c1ccc2c(c1)c
    c(c3c2cccc3)CC=O; O=CCc1cc2ccccc2c3ccccc
    13    		 phenanthren-9-ylacetaldehyde;
    9-ethylphenanthrene, oxidized and bound form
    415
    0BW
    CHEMBL3906778
    ZINC000006700884    		 2 C21 H25 N3 O4 InChI=1S/C21H25N3O4/c1-23
    -9-11-24(12-10-23)19-8-7-
    16(21(26)28-3)14-18(19)22
    -20(25)15-5-4-6-17(13-15)
    27-2/h4-8,13-14H,9-12H2,1
    -3H3,(H,22,25);
    ZPLBXOVTSNRBFB-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C
    (=O)OC; COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O
    )c3cccc(OC)c3)c1; O=C(OC)c2ccc(c(NC(=O)c
    1cccc(OC)c1)c2)N3CCN(C)CC3    		 methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
    416
    0BX
    CHEMBL2170597
    ZINC000087613207    		 2 C17 H14 N4 O2 InChI=1S/C17H14N4O2/c22-1
    6(23)12-6-8-14(9-7-12)20-
    17-18-11-10-15(21-17)19-1
    3-4-2-1-3-5-13/h1-11H,(H,
    22,23)(H2,18,19,20,21);
    BUKMSYYNNHEANR-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O;
    OC(=O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1; O=
    C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3    		 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid
    417
    0BY
    CHEMBL2170601
    ZINC000087613209    		 3 C17 H13 Cl N4 O2 InChI=1S/C17H13ClN4O2/c18
    -13-3-1-2-4-14(13)21-15-9
    -10-19-17(22-15)20-12-7-5
    -11(6-8-12)16(23)24/h1-10
    H,(H,23,24)(H2,19,20,21,2
    2);
    BAZFHAGOCKJYHX-UHFFFAOYSA-N    		 c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)
    Cl; O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3
    Cl; OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)c
    c1    		 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
    418
    0BZ
    CHEMBL2170427
    ZINC000087613213    		 2 C17 H13 F N4 O2 InChI=1S/C17H13FN4O2/c18-
    13-3-1-2-4-14(13)21-15-9-
    10-19-17(22-15)20-12-7-5-
    11(6-8-12)16(23)24/h1-10H
    ,(H,23,24)(H2,19,20,21,22
    );
    DSRXYFSONVBAKS-UHFFFAOYSA-N    		 O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3F; c
    1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)F
    ; OC(=O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1    		 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
    419
    0C
    ZINC000001532524    		 0 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m0/s1;
    IERHLVCPSMICTF-PSQAKQOGSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[
    C@H]2O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H
    ]2O; C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]
    ([C@@H](O2)COP(=O)(O)O)O)O; O=P(O)(O)OCC
    2OC(N1C(=O)N=C(N)C=C1)C(O)C2O    		 L-CYTIDINE-5'-MONOPHOSPHATE
    420
    0C0
    CHEMBL2170586
    ZINC000087613221    		 1 C23 H18 N4 O2 InChI=1S/C23H18N4O2/c28-2
    2(29)17-10-12-18(13-11-17
    )25-23-24-15-14-21(27-23)
    26-20-9-5-4-8-19(20)16-6-
    2-1-3-7-16/h1-15H,(H,28,2
    9)(H2,24,25,26,27);
    RSUKUXYTJJCQKG-UHFFFAOYSA-N    		 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3c4ccccc4)n2
    )cc1; O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc4cccc
    c4c3ccccc3; c1ccc(cc1)c2ccccc2Nc3ccnc(n3
    )Nc4ccc(cc4)C(=O)O    		 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid
    421
    0C1
    ZINC000043196431    		 2 C24 H19 F2 N3 O5 S InChI=1S/C24H19F2N3O5S/c1
    -35(32,33)28-24(31)21-19(
    16-3-2-9-27-23(16)30)20-1
    8(7-4-13-8-10-34-22(13)20
    )29(21)12-14-11-15(25)5-6
    -17(14)26/h2-7,9,11H,8,10
    ,12H2,1H3,(H,27,30)(H,28,
    31);
    GPKCKCQUVBOYCV-UHFFFAOYSA-N    		 CS(=O)(=O)NC(=O)c1c(c2c(n1Cc3cc(ccc3F)F)
    ccc4c2OCC4)C5=CC=CNC5=O; C[S](=O)(=O)NC(
    =O)c1n(Cc2cc(F)ccc2F)c3ccc4CCOc4c3c1C5=C
    C=CNC5=O; O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=
    CNC2=O)c3OCCc3cc4)Cc5cc(F)ccc5F)C    		 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
    422
    0C2
    ZINC000098207786    		 2 C25 H21 F2 N3 O5 S InChI=1S/C25H21F2N3O5S/c1
    -13-12-35-23-16(13)6-8-19
    -21(23)20(17-4-3-9-28-24(
    17)31)22(25(32)29-36(2,33
    )34)30(19)11-14-10-15(26)
    5-7-18(14)27/h3-10,13H,11
    -12H2,1-2H3,(H,28,31)(H,2
    9,32)/t13-/m1/s1;
    LVGCEDOTDJKOGS-CYBMUJFWSA-N    		 C[CH]1COc2c1ccc3n(Cc4cc(F)ccc4F)c(C(=O)N
    [S](C)(=O)=O)c(C5=CC=CNC5=O)c23; C[C@@H]
    1COc2c1ccc3n(Cc4cc(F)ccc4F)c(C(=O)N[S](C
    )(=O)=O)c(C5=CC=CNC5=O)c23; CC1COc2c1ccc
    3c2c(c(n3Cc4cc(ccc4F)F)C(=O)NS(=O)(=O)C)
    C5=CC=CNC5=O; O=S(=O)(NC(=O)c1n(c4c(c1C2
    =CC=CNC2=O)c3OCC(c3cc4)C)Cc5cc(F)ccc5F)C
    ; C[C@@H]1COc2c1ccc3c2c(c(n3Cc4cc(ccc4F)
    F)C(=O)NS(=O)(=O)C)C5=CC=CNC5=O    		 (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
    423
    0C3
    CHEMBL2170434
    ZINC000087723782    		 1 C18 H13 F3 N4 O2 InChI=1S/C18H13F3N4O2/c19
    -18(20,21)13-3-1-2-4-14(1
    3)24-15-9-10-22-17(25-15)
    23-12-7-5-11(6-8-12)16(26
    )27/h1-10H,(H,26,27)(H2,2
    2,23,24,25);
    QFNWNXOHCUAEBM-UHFFFAOYSA-N    		 c1ccc(c(c1)C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc
    3)C(=O)O; FC(F)(F)c1ccccc1Nc2nc(ncc2)Nc3
    ccc(C(=O)O)cc3; OC(=O)c1ccc(Nc2nccc(Nc3c
    cccc3C(F)(F)F)n2)cc1    		 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
    424
    0C4
    CHEMBL2170435
    ZINC000087613217    		 2 C17 H13 Br N4 O2 InChI=1S/C17H13BrN4O2/c18
    -13-3-1-2-4-14(13)21-15-9
    -10-19-17(22-15)20-12-7-5
    -11(6-8-12)16(23)24/h1-10
    H,(H,23,24)(H2,19,20,21,2
    2);
    NCXZWZMYZVWHNN-UHFFFAOYSA-N    		 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1;
    c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)
    Br; O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3
    Br    		 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
    425
    0C5
    CHEMBL2170440
    ZINC000089465252    		 2 C18 H13 N5 O2 InChI=1S/C18H13N5O2/c19-1
    1-13-3-1-2-4-15(13)22-16-
    9-10-20-18(23-16)21-14-7-
    5-12(6-8-14)17(24)25/h1-1
    0H,(H,24,25)(H2,20,21,22,
    23);
    MEKVNSMGVQRYJI-UHFFFAOYSA-N    		 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1;
    O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3C#N
    ; c1ccc(c(c1)C#N)Nc2ccnc(n2)Nc3ccc(cc3)C
    (=O)O    		 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
    426
    0C6
    CHEMBL2170419
    ZINC000087613210    		 2 C17 H12 Cl F N4 O2 InChI=1S/C17H12ClFN4O2/c1
    8-12-3-1-2-4-14(12)22-15-
    13(19)9-20-17(23-15)21-11
    -7-5-10(6-8-11)16(24)25/h
    1-9H,(H,24,25)(H2,20,21,2
    2,23);
    BLFRZPJRKJLHGU-UHFFFAOYSA-N    		 OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc
    1; c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=
    O)O)F)Cl; O=C(O)c1ccc(cc1)Nc2nc(c(F)cn2)
    Nc3ccccc3Cl    		 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
    427
    0C7
    CHEMBL2170416
    ZINC000089469999    		 2 C17 H13 Cl N8 InChI=1S/C17H13ClN8/c18-1
    3-3-1-2-4-14(13)21-15-9-1
    0-19-17(22-15)20-12-7-5-1
    1(6-8-12)16-23-25-26-24-1
    6/h1-10H,(H2,19,20,21,22)
    (H,23,24,25,26);
    GADYBZMYJCZJLX-UHFFFAOYSA-N    		 c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]n
    nn4)Cl; Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[
    nH]nnn4)n2; Clc1ccccc1Nc2nc(ncc2)Nc4ccc(
    c3nnnn3)cc4    		 N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
    428
    0C8
    CHEMBL2170430
    ZINC000089465251    		 1 C18 H13 F3 N4 O3 InChI=1S/C18H13F3N4O3/c19
    -18(20,21)28-14-4-2-1-3-1
    3(14)24-15-9-10-22-17(25-
    15)23-12-7-5-11(6-8-12)16
    (26)27/h1-10H,(H,26,27)(H
    2,22,23,24,25);
    VKIURNGMKFWIQX-UHFFFAOYSA-N    		 c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)
    OC(F)(F)F; FC(F)(F)Oc1ccccc1Nc2nc(ncc2)N
    c3ccc(C(=O)O)cc3; OC(=O)c1ccc(Nc2nccc(Nc
    3ccccc3OC(F)(F)F)n2)cc1    		 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
    429
    0C9
    CHEMBL2170592
    ZINC000000075475    		 1 C18 H14 N4 O4 InChI=1S/C18H14N4O4/c23-1
    6(24)11-5-7-12(8-6-11)20-
    18-19-10-9-15(22-18)21-14
    -4-2-1-3-13(14)17(25)26/h
    1-10H,(H,23,24)(H,25,26)(
    H2,19,20,21,22);
    UIAQHDUGAOFVJM-UHFFFAOYSA-N    		 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)c
    c1; c1ccc(c(c1)C(=O)O)Nc2ccnc(n2)Nc3ccc(
    cc3)C(=O)O; O=C(O)c1ccccc1Nc2nc(ncc2)Nc3
    ccc(C(=O)O)cc3    		 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
    430
    0CA
    ZINC000098207787    		 1 C31 H35 N5 O3 InChI=1S/C31H35N5O3/c1-18
    (2)28-16-26-27(31(37)38)1
    4-25(39-24-8-10-35(11-9-2
    4)19(3)32)15-29(26)36(28)
    17-20-4-5-21-6-7-22(30(33
    )34)13-23(21)12-20/h4-7,1
    2-16,18,24,32H,8-11,17H2,
    1-3H3,(H3,33,34)(H,37,38);
    WBDOXNXLJBVELO-UHFFFAOYSA-N    		 CC(C)c1cc2c(cc(cc2n1Cc3ccc4ccc(cc4c3)C(=
    N)N)OC5CCN(CC5)C(=N)C)C(=O)O; [H]/N=C(\c
    1ccc2ccc(cc2c1)Cn3c4cc(cc(c4cc3C(C)C)C(=
    O)O)OC5CCN(CC5)C(=N)C)/N; O=C(O)c2cc(OC1
    CCN(C(=[N@H])C)CC1)cc3c2cc(n3Cc5cc4cc(C(
    =[N@H])N)ccc4cc5)C(C)C; CC(C)c1cc2c(cc(O
    C3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(
    cc5c4)C(N)=N    		 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid
    431
    0CB    		 2 C27 H31 N5 O5 S InChI=1S/C27H31N5O5S/c1-1
    8(28)31-12-10-25(11-13-31
    )37-24-8-6-23(7-9-24)32(3
    8(35,36)17-26(33)34)16-19
    -2-3-20-4-5-21(27(29)30)1
    5-22(20)14-19/h2-9,14-15,
    25,28H,10-13,16-17H2,1H3,
    (H3,29,30)(H,33,34)/b28-1
    8+;
    NPBKHEMDWREFJJ-MTDXEUNCSA-N    		 [H]/N=C(\C)/N1CCC(CC1)Oc2ccc(cc2)N(Cc3cc
    c4ccc(cc4c3)/C(=N\[H])/N)S(=O)(=O)CC(=O)
    O; CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4c
    cc(cc4c3)C(N)=N)[S](=O)(=O)CC(O)=O; CC(=
    N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c
    3)C(=N)N)S(=O)(=O)CC(=O)O; O=C(O)CS(=O)(
    =O)N(c2ccc(OC1CCN(C(=[N@H])C)CC1)cc2)Cc4
    cc3cc(C(=[N@H])N)ccc3cc4    		 {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid
    432
    0CC    		 2 C25 H30 O4 InChI=1S/C25H30O4/c1-20(2
    )15-6-9-24-12-21(3)10-14-
    18(27)29-13-25(14,24)23(5
    ,19(21)28)11-16(24)22(15,
    4)8-7-17(20)26/h7-8,10,15
    -16H,6,9,11-13H2,1-5H3/t1
    5-,16-,21+,22-,23-,24-,25
    +/m0/s1;
    IUSHUGXYEUUODT-ZLRFBPIASA-N    		 C[C@@]12C[C@H]3[C@]4(C=CC(=O)C([C@@H]4CC
    [C@@]35[C@@]16COC(=O)C6=C[C@](C5)(C2=O)C
    )(C)C)C; CC1(C)[CH]2CC[C]34C[C]5(C)C=C6C
    (=O)OC[C]36[C](C)(C[CH]4[C]2(C)C=CC1=O)C
    5=O; CC1(C2CCC34CC5(C=C6C3(COC6=O)C(C5=O
    )(CC4C2(C=CC1=O)C)C)C)C; CC1(C)[C@@H]2CC
    [C@@]34C[C@@]5(C)C=C6C(=O)OC[C@@]36[C@@]
    (C)(C[C@H]4[C@@]2(C)C=CC1=O)C5=O    		 Andiconin D
    433
    0CE
    ZINC000058632491    		 1 C28 H28 N4 O2 InChI=1S/C28H28N4O2/c1-15
    (2)32-22-10-7-16(23-6-4-5
    -11-34-23)12-18(22)25-19-
    13-29-28(33)26(19)24-17(2
    7(25)32)8-9-21-20(24)14-3
    1(3)30-21/h7,10,12-15,23H
    ,4-6,8-9,11H2,1-3H3/t23-/
    m0/s1;
    JPKZOLAMWIKKME-QHCPKHFHSA-N    		 CC(C)n1c2ccc(cc2c3c1c4c(c5c3C=NC5=O)-c6c
    n(nc6CC4)C)C7CCCCO7; CC(C)n1c2ccc(cc2c3c
    1c4c(c5c3C=NC5=O)-c6cn(nc6CC4)C)[C@@H]7C
    CCCO7; CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c
    (CCc6nn(C)cc56)c13)[CH]7CCCCO7; CC(C)n1c
    2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)
    c13)[C@@H]7CCCCO7    		 2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran-2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one
    434
    0CG
    CHEMBL2251809
    ZINC000098207788    		 2 C3 H6 O7 P2 InChI=1S/C3H6O7P2/c1-2-3-
    9-12(7,8)10-11(4,5)6/h1H,
    3H2,(H,7,8)(H2,4,5,6);
    CEUAGVILADDFJF-UHFFFAOYSA-N    		 C#CCOP(=O)(O)OP(=O)(O)O; O=P(O)(O)OP(=O)
    (OCC#C)O; O[P](O)(=O)O[P](O)(=O)OCC#C    		 prop-2-yn-1-yl trihydrogen diphosphate
    435
    0CH    		 2 C4 H12 O8 P2 InChI=1S/C4H12O8P2/c5-3-1
    -2-4-11-14(9,10)12-13(6,7
    )8/h5H,1-4H2,(H,9,10)(H2,
    6,7,8);
    OLLDOFHGCGXIPA-UHFFFAOYSA-N    		 OCCCCO[P](O)(=O)O[P](O)(O)=O; C(CCOP(=O)
    (O)OP(=O)(O)O)CO; O=P(O)(O)OP(=O)(OCCCCO
    )O    		 4-hydroxybutyl trihydrogen diphosphate
    436
    0CI    		 1 C18 H19 N5 O3 InChI=1S/C18H19N5O3/c1-2-
    15(24)23-8-7-12(10-23)26-
    17-13-6-4-3-5-11(13)9-14(
    19-17)16-20-18(25)22-21-1
    6/h3-6,9,12H,2,7-8,10H2,1
    H3,(H2,20,21,22,25)/t12-/
    m0/s1;
    HTXPJYDZXSMZTC-LBPRGKRZSA-N    		 CCC(=O)N1CCC(C1)Oc2c3ccccc3cc(n2)C4=NNC(
    =O)N4; CCC(=O)N1CC[CH](C1)Oc2nc(cc3ccccc
    23)C4=NNC(=O)N4; CCC(=O)N1CCC(C1)Oc1nc(c
    c2ccccc12)C=1NC(=O)NN=1; CCC(=O)N1CC[C@@
    H](C1)Oc2c3ccccc3cc(n2)C4=NNC(=O)N4; CCC
    (=O)N1CC[C@@H](C1)Oc2nc(cc3ccccc23)C4=NN
    C(=O)N4    		 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
    437
    0CJ
    CHEMBL144712
    ZINC000013491802    		 2 C5 H12 O8 P2 InChI=1S/C5H12O8P2/c1-5(6
    )3-2-4-12-15(10,11)13-14(
    7,8)9/h2-4H2,1H3,(H,10,11
    )(H2,7,8,9);
    KREMOGYKSOVBKI-UHFFFAOYSA-N    		 CC(=O)CCCOP(=O)(O)OP(=O)(O)O; O=P(O)(O)O
    P(=O)(OCCCC(=O)C)O; CC(=O)CCCO[P](O)(=O)
    O[P](O)(O)=O    		 4-oxopentyl trihydrogen diphosphate
    438
    0CK
    CHEMBL1951415
    ZINC000038237880    		 6 C19 H20 F N5 InChI=1S/C19H20FN5/c20-14
    -8-6-13(7-9-14)17-18(16-1
    0-11-22-19(21)24-16)25(12
    -23-17)15-4-2-1-3-5-15/h6
    -12,15H,1-5H2,(H2,21,22,2
    4);
    WUDBUIUHVNECTM-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc(n4)N)
    F; Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCCC
    C4; Fc4ccc(c1ncn(c1c2nc(ncc2)N)C3CCCCC3)
    cc4    		 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
    439
    0CL
    CHEMBL157427
    ZINC000001693328    		 2 C3 H6 Cl2 InChI=1S/C3H6Cl2/c4-2-1-3
    -5/h1-3H2;
    YHRUOJUYPBUZOS-UHFFFAOYSA-N    		 C(CCl)CCl; ClCCCCl 1,3-dichloropropane
    440
    0CM
    ZINC000098207790    		 2 C4 H8 O7 P2 InChI=1S/C4H8O7P2/c1-2-3-
    4-10-13(8,9)11-12(5,6)7/h
    4H2,1H3,(H,8,9)(H2,5,6,7);
    MMKJTWNLJFDOFE-UHFFFAOYSA-N    		 CC#CCO[P](O)(=O)O[P](O)(O)=O; O=P(O)(O)O
    P(=O)(OCC#CC)O; CC#CCOP(=O)(O)OP(=O)(O)O    		 but-2-yn-1-yl trihydrogen diphosphate
    441
    0CN
    ZINC000098207791    		 2 C4 H8 O7 P2 InChI=1S/C4H8O7P2/c1-2-3-
    4-10-13(8,9)11-12(5,6)7/h
    3H,1,4H2,(H,8,9)(H2,5,6,7
    );
    SBJIRHJBHHXSDO-UHFFFAOYSA-N    		 C=C=CCOP(=O)(O)OP(=O)(O)O; O[P](O)(=O)O[
    P](O)(=O)OC[CH]=[C]=[CH2]; O=P(O)(O)OP(=
    O)(OC\C=C=C)O    		 buta-2,3-dien-1-yl trihydrogen diphosphate
    442
    0CO
    CHEMBL1229568
    ZINC000035286039    		 1 C28 H44 O4 InChI=1S/C28H44O4/c1-18-2
    1(13-22(29)14-24(18)30)9-
    8-20-7-6-12-27(4)23(20)10
    -11-25(27)28(5)16-19(17-3
    2-28)15-26(2,3)31/h8-9,19
    ,22-25,29-31H,1,6-7,10-17
    H2,2-5H3/b20-8+,21-9-/t19
    -,22-,23+,24+,25+,27+,28+
    /m1/s1;
    QFEREDUWILIRPI-FOPXFMLJSA-N    		 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C4(C
    C(CO4)CC(C)(C)O)C; C[C@]12CCC/C(=C\C=C/3
    \C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H
    ]2[C@@]4(C[C@H](CO4)CC(C)(C)O)C; CC(C)(O
    )C[C@H]1CO[C@@](C)(C1)[C@H]2CC[C@H]3/C(C
    CC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=
    C; OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C
    )C(O)CC(O)C2)CCCC34C)(C)C; CC(C)(O)C[CH]
    1CO[C](C)(C1)[CH]2CC[CH]3C(CCC[C]23C)=CC
    =C4C[CH](O)C[CH](O)C4=C    		 (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
    443
    0CP
    CHEMBL1229569
    ZINC000003810794    		 2 C18 H24 N2 O3 InChI=1S/C18H24N2O3/c1-22
    -15-5-4-12(14-9-19-18(21)
    20-10-14)8-17(15)23-16-7-
    11-2-3-13(16)6-11/h4-5,8,
    11,13-14,16H,2-3,6-7,9-10
    H2,1H3,(H2,19,20,21)/t11-
    ,13+,16+/m1/s1;
    LITNEAPWQHVPOK-FFSVYQOJSA-N    		 COc1ccc(cc1OC2CC3CCC2C3)C4CNC(=O)NC4; CO
    c1ccc(cc1O[C@H]2C[C@@H]3CC[C@H]2C3)C4CNC
    (=O)NC4; COc1ccc(cc1O[CH]2C[CH]3CC[CH]2C
    3)C4CNC(=O)NC4    		 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one
    444
    0CR    		 1 C74 H74 N10 O18 S InChI=1S/C74H74N10O18S/c1
    -91-61-26-45-21-49-30-66-
    63(93-3)28-47(49)22-50-31
    -65-62(92-2)27-46(50)20-4
    8(45)29-64(61)94-14-17-97
    -67-32-51-24-55-36-71(101
    -42-58-39-83(80-77-58)12-
    9-73(85)86)69(99-19-16-96
    -66)34-53(55)25-56-37-72(
    102-43-59-40-84(81-78-59)
    13-10-74(87)88)68(98-18-1
    5-95-65)33-52(56)23-54(51
    )35-70(67)100-41-57-38-82
    (79-76-57)11-8-44-4-6-60(
    7-5-44)103(75,89)90/h4-7,
    26-40H,8-25,41-43H2,1-3H3
    ,(H,85,86)(H,87,88)(H2,75
    ,89,90);
    SAIYTGCUDKIERP-UHFFFAOYSA-N    		 COc1cc2c3cc1OCCOc4cc5c(cc4OCc6cn(nn6)CCc
    7ccc(cc7)S(=O)(=O)N)Cc8cc9c(cc8Cc1cc(c(c
    c1C5)OCc1cn(nn1)CCC(=O)O)OCCOc1cc(c(cc1O
    C)Cc1cc(c(cc1C3)OC)OCCO9)C2)OCc1cn(nn1)C
    CC(=O)O; COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc
    8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCC
    Oc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6c
    c5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%1
    2OCc%14cn(CCC(O)=O)nn%14)cc%11OC; O=C(O)
    CCn1nnc(c1)COc%14cc%13c%12cc%14OCCOc2c(O
    C)cc6c(c2)Cc7cc(OC)c8OCCOc4cc(c(cc4OCc3n
    nn(c3)CCC(=O)O)Cc%11cc(OCCOc5c(OC)cc(c(c
    5)C6)Cc7c8)c(OCc9nnn(c9)CCc%10ccc(cc%10)
    S(=O)(=O)N)cc%11C%12)C%13    		 MoMo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)benzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-triazol-1-y l)propanoic acid]-cryptophane-A;
    3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxad ecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54) ,14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropa noic acid
    445
    0CS    		 0 C3 H7 N O5 S InChI=1S/C3H7NO5S/c4-2(3(
    5)6)1-10(8)9-7/h2,7H,1,4H
    2,(H,5,6)/t2-,10-/m0/s1;
    XWVCSZNIYHRFRC-HWEYBBGXSA-N    		 C(C(C(=O)O)N)S(=O)OO; N[CH](C[S](=O)OO)C
    (O)=O; N[C@@H](C[S@@](=O)OO)C(O)=O; O=C(
    O)C(N)CS(=O)OO; C([C@@H](C(=O)O)N)[S@@](
    =O)OO    		 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE
    446
    0CT
    CHEMBL84963
    ZINC000000332008    		 3 C6 H5 N3 InChI=1S/C6H5N3/c1-2-4-6-
    5(3-1)7-9-8-6/h1-4H,(H,7,
    8,9);
    QRUDEWIWKLJBPS-UHFFFAOYSA-N    		 [nH]1nnc2ccccc12; c1ccc2c(c1)[nH]nn2; n1
    nnc2ccccc12    		 1H-benzotriazole
    447
    0CU
    ZINC000095921269    		 4 C6 H3 Cl2 N3 InChI=1S/C6H3Cl2N3/c7-3-1
    -4(8)6-5(2-3)9-11-10-6/h1
    -2H,(H,9,10,11);
    JIEIAVACOCLACU-UHFFFAOYSA-N    		 Clc1cc(Cl)c2[nH]nnc2c1; Clc1cc2nnnc2c(Cl
    )c1; c1c(cc(c2c1nn[nH]2)Cl)Cl    		 5,7-dichloro-1H-benzotriazole
    448
    0CV
    CHEMBL1939782
    ZINC000073164532    		 2 C17 H21 N5 O InChI=1S/C17H21N5O/c1-10-
    8-12(23-3)9-13-15(10)19-1
    7-14(11(2)20-21-17)16(13)
    22-6-4-18-5-7-22/h8-9,18H
    ,4-7H2,1-3H3,(H,19,20,21);
    LRBQTFPUUPFJQW-UHFFFAOYSA-N    		 COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1
    ; n2c1c(cc(OC)cc1c(c3c2nnc3C)N4CCNCC4)C;
    Cc1cc(cc2c1nc3c(c2N4CCNCC4)c(n[nH]3)C)O
    C    		 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
    449
    0CX
    ZINC000095921034    		 1 C24 H34 O5 InChI=1S/C24H34O5/c1-3-16
    -5-4-6-22(26)13(2)24(28)2
    1-11-19-17(20(21)12-23(27
    )29-16)8-7-14-9-15(25)10-
    18(14)19/h7-8,11,13-20,22
    ,25-26H,3-6,9-10,12H2,1-2
    H3/t13-,14-,15-,16+,17-,1
    8-,19-,20+,22+/m1/s1;
    DIHUILSVOGYVDG-MRAVEKNJSA-N    		 CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(
    =O)O1)O)C)O; CC[C@H]1CCC[C@@H]([C@H](C(=
    O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@
    H]3[C@@H]2CC(=O)O1)O)C)O; O=C3OC(CCCC(O)
    C(C(=O)C2=CC1C4CC(O)CC4C=CC1C2C3)C)CC; C
    C[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@H
    ]3[C@@H]4C[C@H](O)C[C@H]4C=C[C@H]3[C@@H]
    2CC(=O)O1; CC[CH]1CCC[CH](O)[CH](C)C(=O)
    C2=C[CH]3[CH]4C[CH](O)C[CH]4C=C[CH]3[CH]
    2CC(=O)O1    		 (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione
    450
    0CZ
    CHEMBL1900054
    ZINC000000043843    		 2 C15 H10 F6 O2 InChI=1S/C15H10F6O2/c16-1
    4(17,18)13(15(19,20)21,9-
    1-5-11(22)6-2-9)10-3-7-12
    (23)8-4-10/h1-8,22-23H;
    ZFVMWEVVKGLCIJ-UHFFFAOYSA-N    		 Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(
    F)F; FC(F)(F)C(c1ccc(O)cc1)(c2ccc(O)cc2)
    C(F)(F)F; c1cc(ccc1C(c2ccc(cc2)O)(C(F)(F
    )F)C(F)(F)F)O    		 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol;
    BISPHENOL AF
    451
    0D1
    CHEMBL592305
    ZINC000000508310    		 4 C14 H10 Cl2 O2 InChI=1S/C14H10Cl2O2/c15-
    14(16)13(9-1-5-11(17)6-2-
    9)10-3-7-12(18)8-4-10/h1-
    8,17-18H;
    OWEYKIWAZBBXJK-UHFFFAOYSA-N    		 c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)O)O; Cl/C(
    Cl)=C(/c1ccc(O)cc1)c2ccc(O)cc2; Oc1ccc(c
    c1)C(=C(Cl)Cl)c2ccc(O)cc2    		 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol
    452
    0D2    		 2 C18 H14 N4 O4 InChI=1S/C18H14N4O4/c23-1
    3-17(21-15(25)19-13,11-7-
    3-1-4-8-11)18(12-9-5-2-6-
    10-12)14(24)20-16(26)22-1
    8/h1-10H,(H2,19,21,23,25)
    (H2,20,22,24,26)/t17-,18+;
    ZRUGFCSNTLNZEL-HDICACEKSA-N    		 O=C1NC(=O)[C@](N1)(c2ccccc2)[C@]3(NC(=O)
    NC3=O)c4ccccc4; c1ccc(cc1)[C@@]2(C(=O)NC
    (=O)N2)[C@@]3(C(=O)NC(=O)N3)c4ccccc4; O=
    C2NC(=O)NC2(c1ccccc1)C3(C(=O)NC(=O)N3)c4
    ccccc4; c1ccc(cc1)C2(C(=O)NC(=O)N2)C3(C(
    =O)NC(=O)N3)c4ccccc4; O=C1NC(=O)[C](N1)(
    c2ccccc2)[C]3(NC(=O)NC3=O)c4ccccc4    		 (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-tetrone
    453
    0D3
    CHEMBL2372446    		 1 C15 H21 N3 O3 S InChI=1S/C15H21N3O3S/c1-1
    0(14(20)17-8-13(16)19)18-
    15(21)12(9-22)7-11-5-3-2-
    4-6-11/h2-6,10,12,22H,7-9
    H2,1H3,(H2,16,19)(H,17,20
    )(H,18,21)/t10-,12+/m0/s1;
    AUJQAKJLNYFOHT-CMPLNLGQSA-N    		 O=C(N)CNC(=O)C(NC(=O)C(CS)Cc1ccccc1)C; C
    [CH](NC(=O)[CH](CS)Cc1ccccc1)C(=O)NCC(N)
    =O; C[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(
    =O)NCC(N)=O    		 N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide
    454
    0D6
    ZINC000084718847    		 1 C28 H40 N4 O4 S InChI=1S/C28H40N4O4S/c1-2
    2(2)21-26(31-28(34)32-18-
    16-29-17-19-32)27(33)30-2
    4(14-13-23-9-5-3-6-10-23)
    15-20-37(35,36)25-11-7-4-
    8-12-25/h3-12,22,24,26,29
    H,13-21H2,1-2H3,(H,30,33)
    (H,31,34)/t24-,26-/m0/s1;
    GZQYXFWTRHRNKT-AHWVRZQESA-N    		 CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](
    CCc2ccccc2)CC[S](=O)(=O)c3ccccc3; CC(C)C
    [C@@H](C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=
    O)c2ccccc2)NC(=O)N3CCNCC3; CC(C)CC(C(=O)
    NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)
    N3CCNCC3; CC(C)C[CH](NC(=O)N1CCNCC1)C(=O
    )N[CH](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3;
    O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2
    ccccc2)CC(C)C)N3CCNCC3    		 N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide;
    APC3328
    455
    0D8
    CHEMBL115530
    ZINC000001688359    		 5 C3 H9 N O InChI=1S/C3H9NO/c4-2-1-3-
    5/h5H,1-4H2;
    WUGQZFFCHPXWKQ-UHFFFAOYSA-N    		 C(CN)CO; OCCCN; NCCCO 3-aminopropan-1-ol
    456
    0DA
    ZINC000001532626    		 0 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(16)6(21-7)2-20-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/t5-,6+,7+/m1/s1;
    KHWCHTKSEGGWEX-VQVTYTSYSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)
    COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@@H
    ]3C[C@H]([C@@H](O3)COP(=O)(O)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3C[C@@H](O)[C@H](CO[P]
    (O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)CC3O    		 2'-DEOXY-L-RIBO-FURANOSYL ADENOSINE-5'-MONOPHOSPHATE
    457
    0DB    		 1 C28 H32 N2 O5 InChI=1S/C28H32N2O5/c31-2
    5(32)20(13-12-19-8-2-1-3-
    9-19)17-28(14-6-7-15-28)2
    7(35)30-24(26(33)34)16-21
    -18-29-23-11-5-4-10-22(21
    )23/h1-5,8-11,18,20,24,29
    H,6-7,12-17H2,(H,30,35)(H
    ,31,32)(H,33,34)/t20-,24+
    /m1/s1;
    MPZIROHQGMKFGS-YKSBVNFPSA-N    		 OC(=O)[C@H](CCc1ccccc1)CC2(CCCC2)C(=O)N[
    C@@H](Cc3c[nH]c4ccccc34)C(O)=O; O=C(O)C(
    CCc1ccccc1)CC4(C(=O)NC(C(=O)O)Cc3c2ccccc
    2nc3)CCCC4; OC(=O)[CH](CCc1ccccc1)CC2(CC
    CC2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O    		 N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan;
    CCT
    458
    0DC
    ZINC000001532581    		 0 C9 H14 N3 O7 P InChI=1S/C9H14N3O7P/c10-7
    -1-2-12(9(14)11-7)8-3-5(1
    3)6(19-8)4-18-20(15,16)17
    /h1-2,5-6,8,13H,3-4H2,(H2
    ,10,11,14)(H2,15,16,17)/t
    5-,6+,8+/m1/s1;
    NCMVOABPESMRCP-CHKWXVPMSA-N    		 C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)C
    OP(=O)(O)O)O; NC1=NC(=O)N(C=C1)[CH]2C[CH
    ](O)[CH](CO[P](O)(O)=O)O2; O=P(O)(O)OCC2
    OC(N1C(=O)N=C(N)C=C1)CC2O; C1C(C(OC1N2C=
    CC(=NC2=O)N)COP(=O)(O)O)O; NC1=NC(=O)N(C
    =C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O
    )O2    		 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
    459
    0DF
    CHEMBL1956634
    ZINC000006756209    		 2 C13 H11 N3 O InChI=1S/C13H11N3O/c1-16-
    11-7-10(9-5-3-2-4-6-9)8-1
    4-12(11)15-13(16)17/h2-8H
    ,1H3,(H,14,15,17);
    PDYMCBRGMDRAPX-UHFFFAOYSA-N    		 CN1C(=O)Nc2ncc(cc12)c3ccccc3; CN1c2cc(cn
    c2NC1=O)c3ccccc3; O=C2Nc1ncc(cc1N2C)c3cc
    ccc3    		 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
    460
    0DG
    ZINC000001532627    		 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-13-8-7(9(17)14-10)12-3
    -15(8)6-1-4(16)5(22-6)2-2
    1-23(18,19)20/h3-6,16H,1-
    2H2,(H2,18,19,20)(H3,11,1
    3,14,17)/t4-,5+,6+/m1/s1;
    LTFMZDNNPPEQNG-SRQIZXRXSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
    ; c1nc2c(n1[C@@H]3C[C@H]([C@@H](O3)COP(=
    O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)
    N1)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=O)
    O3; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[C
    H](CO[P](O)(O)=O)O3; c1nc2c(n1C3CC(C(O3)
    COP(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
    461
    0DI
    CHEMBL1812334
    ZINC000072105412    		 1 C20 H20 Cl F2 N3 O2 InChI=1S/C20H20ClF2N3O2/c
    21-14-3-1-2-13(10-14)11-1
    8(24)20(28)26-8-6-25(7-9-
    26)19(27)16-12-15(22)4-5-
    17(16)23/h1-5,10,12,18H,6
    -9,11,24H2/t18-/m1/s1;
    NASCAWUSOSJBJH-GOSISDBHSA-N    		 c1cc(cc(c1)Cl)CC(C(=O)N2CCN(CC2)C(=O)c3c
    c(ccc3F)F)N; c1cc(cc(c1)Cl)C[C@H](C(=O)N
    2CCN(CC2)C(=O)c3cc(ccc3F)F)N; N[CH](Cc1c
    ccc(Cl)c1)C(=O)N2CCN(CC2)C(=O)c3cc(F)ccc
    3F; N[C@H](Cc1cccc(Cl)c1)C(=O)N2CCN(CC2)
    C(=O)c3cc(F)ccc3F; O=C(N2CCN(C(=O)c1cc(F
    )ccc1F)CC2)C(N)Cc3cccc(Cl)c3    		 (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
    462
    0DJ
    CHEMBL1956642
    ZINC000073315797    		 2 C14 H12 N4 O2 InChI=1S/C14H12N4O2/c1-18
    -11-6-10(7-16-13(11)17-14
    (18)20)8-3-2-4-9(5-8)12(1
    5)19/h2-7H,1H3,(H2,15,19)
    (H,16,17,20);
    ROERWVFKCQTDPS-UHFFFAOYSA-N    		 CN1C(=O)Nc2ncc(cc12)c3cccc(c3)C(N)=O; O=
    C(N)c3cccc(c1cc2c(nc1)NC(=O)N2C)c3; CN1c
    2cc(cnc2NC1=O)c3cccc(c3)C(=O)N    		 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide
    463
    0DN
    CHEMBL1956635    		 4 C10 H13 F N2 O4 InChI=1S/C10H13FN2O4/c1-5
    -4-13(10(16)12-9(5)15)8-2
    -6(14)7(3-11)17-8/h4,6-8,
    14H,2-3H2,1H3,(H,12,15,16
    )/t6-,7+,8+/m0/s1;
    MYWVPKQWFIVGJZ-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CF)O; CC1=CN([C@H]2C[C@H](O)[C@@H](CF)O
    2)C(=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O
    )C2)CF; CC1=CN(C(=O)NC1=O)C2CC(C(O2)CF)O
    ; CC1=CN([CH]2C[CH](O)[CH](CF)O2)C(=O)NC
    1=O    		 5'-deoxy-5'-fluorothymidine
    464
    0DO
    ZINC000076342586    		 2 C35 H46 N4 O6 S InChI=1S/C35H46N4O6S/c1-2
    4-10-9-11-25(2)33(24)45-2
    3-32(41)37-29(20-26-12-7-
    6-8-13-26)31(40)22-39-19-
    16-28(21-30(39)34(42)38-3
    5(3,4)5)46(43,44)27-14-17
    -36-18-15-27/h6-15,17-18,
    28-31,40H,16,19-23H2,1-5H
    3,(H,37,41)(H,38,42)/t28-
    ,29+,30+,31-/m1/s1;
    HJVDBHNPRUSMDC-QNRWOPMTSA-N    		 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@
    H](O)CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)[S
    ](=O)(=O)c4ccncc4; Cc1cccc(C)c1OCC(=O)N[
    CH](Cc2ccccc2)[CH](O)CN3CC[CH](C[CH]3C(=
    O)NC(C)(C)C)[S](=O)(=O)c4ccncc4; O=S(=O)
    (c1ccncc1)C4CC(C(=O)NC(C)(C)C)N(CC(O)C(N
    C(=O)COc2c(cccc2C)C)Cc3ccccc3)CC4; Cc1cc
    cc(c1OCC(=O)NC(Cc2ccccc2)C(CN3CCC(CC3C(=
    O)NC(C)(C)C)S(=O)(=O)c4ccncc4)O)C; Cc1cc
    cc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C[N
    @@]3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)S(=O)(
    =O)c4ccncc4)O)C    		 (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide
    465
    0DQ
    CHEMBL4163311
    ZINC000000128073    		 0 C8 H7 N3 S InChI=1S/C8H7N3S/c9-8-7(1
    0-11-12-8)6-4-2-1-3-5-6/h
    1-5H,9H2;
    VPHYLVGCMWSAEJ-UHFFFAOYSA-N    		 n1nsc(c1c2ccccc2)N; Nc1snnc1c2ccccc2; c1
    ccc(cc1)c2c(snn2)N    		 4-phenyl-1,2,3-thiadiazol-5-amine
    466
    0DS
    CHEMBL93890    		 2 C23 H36 N4 O5 InChI=1S/C23H36N4O5/c1-14
    (2)10-17(13-20(28)27-32)2
    2(30)26-19(11-15(3)4)23(3
    1)25-18(21(24)29)12-16-8-
    6-5-7-9-16/h5-9,14-15,17-
    19,32H,10-13H2,1-4H3,(H2,
    24,29)(H,25,31)(H,26,30)(
    H,27,28)/t17-,18+,19+/m1/
    s1;
    HLSQLCOADIMQBK-QYZOEREBSA-N    		 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C
    )C(=O)N[C@@H](Cc1ccccc1)C(=O)N; O=C(NO)C
    C(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(C)
    C)CC(C)C; CC(C)CC(CC(=O)NO)C(=O)NC(CC(C)
    C)C(=O)NC(Cc1ccccc1)C(=O)N; CC(C)C[CH](C
    C(=O)NO)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1
    ccccc1)C(N)=O; CC(C)C[C@H](CC(=O)NO)C(=O
    )N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C
    (N)=O    		 N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide;
    ICI U24522
    467
    0DT
    ZINC000001532628    		 0 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(20-8)4-19-21(16,1
    7)18/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,18
    )/t6-,7+,8+/m1/s1;
    GYOZYWVXFNDGLU-CSMHCCOUSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; O=P(O)(O)OCC2OC(N1C(=O)NC(
    =O)C(=C1)C)CC2O; CC1=CN(C(=O)NC1=O)C2CC(
    C(O2)COP(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C
    @@H]2C[C@H]([C@@H](O2)COP(=O)(O)O)O; CC1
    =CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O
    )O2)C(=O)NC1=O    		 2'-DEOXY-L-RIBO-FURANOSYL THYMIDINE-5'-MONOPHOSPHATE
    468
    0DU
    CHEMBL2332742
    ZINC000043171115    		 4 C24 H19 Cl2 F3 N2 O4 InChI=1S/C24H19Cl2F3N2O4/
    c1-12-10-15(24(27,28)29)1
    9(22(33)31(12)2)14-8-6-13
    (7-9-14)11-18(23(34)35)30
    -21(32)20-16(25)4-3-5-17(
    20)26/h3-10,18H,11H2,1-2H
    3,(H,30,32)(H,34,35)/t18-
    /m0/s1;
    IBAZQIKVHCLTHH-SFHVURJKSA-N    		 O=C3C(c1ccc(cc1)CC(C(=O)O)NC(=O)c2c(Cl)c
    ccc2Cl)=C(C=C(N3C)C)C(F)(F)F; CN1C(=CC(=
    C(C1=O)c2ccc(C[CH](NC(=O)c3c(Cl)cccc3Cl)
    C(O)=O)cc2)C(F)(F)F)C; CC1=CC(=C(C(=O)N1
    C)c2ccc(cc2)CC(C(=O)O)NC(=O)c3c(cccc3Cl)
    Cl)C(F)(F)F; CC1=CC(=C(C(=O)N1C)c2ccc(cc
    2)C[C@@H](C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(
    F)(F)F; CN1C(=CC(=C(C1=O)c2ccc(C[C@H](NC
    (=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C    		 N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine
    469
    0DV    		 1 C26 H42 O8 InChI=1S/C26H42O8/c1-12(2
    )15-7-8-26(4)9-17-14(10-2
    7)5-6-16(17)13(3)20(29)24
    (19(15)26)34-25-23(32)22(
    31)21(30)18(11-28)33-25/h
    9,12-14,16,18,20-25,27-32
    H,5-8,10-11H2,1-4H3/b17-9
    -/t13-,14-,16+,18-,20-,21
    +,22-,23-,24-,25-,26-/m1/
    s1;
    FQPATHNUIPAADA-HLKPNAMSSA-N    		 CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C(C(C(
    O4)CO)O)O)O)C(C)C)C)CO; C[C@@H]1[C@@H]\2
    CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]
    1O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)
    CO)O)O)O)C(C)C)C)CO; CC(C)C1=C2[CH](O[CH
    ]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[
    CH](C)[CH]4CC[CH](CO)C4=C[C]2(C)CC1; O(C
    3C1=C(C(C)C)CCC1(C=C2C(CO)CCC2C(C3O)C)C)
    C4OC(C(O)C(O)C4O)CO; CC(C)C1=C2[C@@H](O[
    C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)
    [C@H](O)[C@H](C)[C@@H]4CC[C@H](CO)/C4=C/
    [C@@]2(C)CC1    		 (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrod icyclopenta[a,d][8]annulen-4-yl alpha-D-gulopyranoside;
    Fusicoccin H
    470
    0DX
    CHEMBL2335138
    ZINC000095592159    		 0 C44 H66 N10 O6 InChI=1S/C44H66N10O6/c1-4
    7-15-19-49(20-16-47)9-3-7
    -45-35-31-33-38-37-34(42(
    56)53(43(57)39(35)37)13-5
    -11-51-23-27-59-28-24-51)
    32-36(46-8-4-10-50-21-17-
    48(2)18-22-50)40(38)44(58
    )54(41(33)55)14-6-12-52-2
    5-29-60-30-26-52/h31-32,4
    5-46H,3-30H2,1-2H3;
    JOVJRDSWNCUWBX-UHFFFAOYSA-N    		 O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(
    C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7
    CCOCC7)CCCN8CCOCC8; CN1CCN(CCCNc2cc3C(=O
    )N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)
    cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1;
    CN1CCN(CC1)CCCNc2cc3c4c5c2C(=O)N(C(=O)c5
    cc(c4C(=O)N(C3=O)CCCN6CCOCC6)NCCCN7CCN(C
    C7)C)CCCN8CCOCC8    		 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
    471
    0DY
    ZINC000013528382    		 1 C18 H27 N5 O5 InChI=1S/C18H27N5O5/c1-10
    (2)6-13(17(26)23-28)16(25
    )22-14(8-15(20)24)18(27)2
    1-9-11-4-3-5-12(19)7-11/h
    3-5,7,10,13-14,28H,6,8-9,
    19H2,1-2H3,(H2,20,24)(H,2
    1,27)(H,22,25)(H,23,26)/t
    13-,14-/m0/s1;
    LYVDOPZAZLWTSE-KBPBESRZSA-N    		 CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(N)=O
    )C(=O)NCc1cccc(N)c1; CC(C)C[CH](C(=O)NO)
    C(=O)N[CH](CC(N)=O)C(=O)NCc1cccc(N)c1; O
    =C(NO)C(C(=O)NC(C(=O)NCc1cc(N)ccc1)CC(=O
    )N)CC(C)C    		 N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-aspartamide;
    HONH-iBM-Asn-NHBn(m-NH2)
    472
    0E0
    ZINC000210434692    		 2 C16 H19 N O3 InChI=1S/C16H19NO3/c1-16(
    2,9-18)14-7-13-12(8-20-14
    )10-5-3-4-6-11(10)15(19)1
    7-13/h3-6,14,18H,7-9H2,1-
    2H3,(H,17,19)/t14-/m1/s1;
    PZJOZWXZBQXTLD-CQSZACIVSA-N    		 CC(C)(CO)[C@H]1CC2=C(CO1)c3ccccc3C(=O)N2
    ; CC(C)(CO)[CH]1CC2=C(CO1)c3ccccc3C(=O)N
    2; CC(C)(CO)C1CC2=C(CO1)c3ccccc3C(=O)N2;
    O=C2c1c(cccc1)C3=C(N2)CC(OC3)C(C)(C)CO    		 (3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
    473
    0E1
    ZINC000009007567    		 2 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7(
    2)11-4-10-9(6-16-11)3-8(5
    -13)12(15)14-10/h3,7,11H,
    4,6H2,1-2H3,(H,14,15)/t11
    -/m1/s1;
    GVUFLWNXLIHNNK-LLVKDONJSA-N    		 CC(C)C1Cc2c(cc(c(n2)O)C#N)CO1; N#Cc1cc2c
    (nc1O)CC(OC2)C(C)C; CC(C)[C@H]1Cc2c(cc(c
    (n2)O)C#N)CO1; CC(C)[C@H]1Cc2nc(O)c(cc2C
    O1)C#N; CC(C)[CH]1Cc2nc(O)c(cc2CO1)C#N    		 (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
    474
    0E5    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-3-6(
    2,10)4(7)5(8)9/h4,10H,3,7
    H2,1-2H3,(H,8,9)/t4-,6?/m
    1/s1;
    XHNHHUFIUAJZNF-NJXYFUOMSA-N    		 CCC(C)(C(C(=O)O)N)O; CC[C@](C)(O)[C@H](N
    )C(O)=O; CC[C@](C)([C@@H](C(=O)O)N)O; O=
    C(O)C(N)C(O)(C)CC; CC[C](C)(O)[CH](N)C(O
    )=O    		 (2S,3R)-2-azanyl-3-methyl-3-oxidanyl-pentanoic acid
    475
    0E6    		 2 C25 H33 Cl N5 O5 InChI=1S/C25H32ClN5O5/c26
    -14-22(32)21(17-35-15-18-
    8-3-1-4-9-18)30-23(33)20(
    12-7-13-29-24(27)28)31-25
    (34)36-16-19-10-5-2-6-11-
    19/h1-6,8-11,20-21H,7,12-
    17H2,(H,30,33)(H,31,34)(H
    4,27,28,29)/p+1/t20-,21-/
    m0/s1;
    ZCPUCLRLZWEDRC-SFTDATJTSA-O    		 NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(
    =O)N[C@@H](COCc2ccccc2)C(=O)CCl; c1ccc(c
    c1)COC[C@@H](C(=O)CCl)NC(=O)[C@H](CCCNC(
    =[NH2+])N)NC(=O)OCc2ccccc2; NC(=[NH2+])N
    CCC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](COCc
    2ccccc2)C(=O)CCl; c1ccc(cc1)COCC(C(=O)CC
    l)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)OCc2cccc
    c2; O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)CCl)C
    OCc2ccccc2)CCCNC(=[NH2+])\\N    		 amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}met haniminium;
    benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone
    476
    0E7
    ZINC000068735452    		 1 C28 H38 N6 O6 InChI=1S/C28H38N6O6/c1-18
    (35)24(26(38)33-22(27(39)
    40-2)17-20-12-7-4-8-13-20
    )34-25(37)21(16-19-10-5-3
    -6-11-19)32-23(36)14-9-15
    -31-28(29)30/h3-8,10-13,1
    8,21-22,24,35H,9,14-17H2,
    1-2H3,(H,32,36)(H,33,38)(
    H,34,37)(H4,29,30,31)/t18
    -,21-,22-,24-/m0/s1;
    QKSIUCFYHKTUCL-CKLTXHEASA-N    		 CC(C(C(=O)NC(Cc1ccccc1)C(=O)OC)NC(=O)C(C
    c2ccccc2)NC(=O)CCCNC(=N)N)O; COC(=O)[C@H
    ](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc2
    ccccc2)NC(=O)CCCNC(N)=N)[C@H](C)O; O=C(N
    C(C(=O)NC(C(=O)NC(C(=O)OC)Cc1ccccc1)C(O)
    C)Cc2ccccc2)CCCNC(=[N@H])N; COC(=O)[CH](
    Cc1ccccc1)NC(=O)[CH](NC(=O)[CH](Cc2ccccc
    2)NC(=O)CCCNC(N)=N)[CH](C)O; [H]/N=C(\N)
    /NCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]
    ([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O
    C    		 methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-allothreonyl-L-phenylalaninate;
    BMS-183507
    477
    0E8
    CHEMBL47476
    ZINC000003943920    		 4 C30 H45 N3 O6 InChI=1S/C30H45N3O6/c1-29
    (2,3)38-27(36)32-23(17-21
    -13-9-7-10-14-21)25(34)19
    -31-20-26(35)24(18-22-15-
    11-8-12-16-22)33-28(37)39
    -30(4,5)6/h7-16,23-26,31,
    34-35H,17-20H2,1-6H3,(H,3
    2,36)(H,33,37)/t23-,24-,2
    5+,26+/m0/s1;
    KKRYDPVDJYCEER-QEGGNFSNSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNCC(C(Cc2c
    cccc2)NC(=O)OC(C)(C)C)O)O; O=C(OC(C)(C)C
    )NC(Cc1ccccc1)C(O)CNCC(O)C(NC(=O)OC(C)(C
    )C)Cc2ccccc2; CC(C)(C)OC(=O)N[C@@H](Cc1c
    cccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc
    2)NC(=O)OC(C)(C)C; CC(C)(C)OC(=O)N[C@@H]
    (Cc1ccccc1)[C@@H](CNC[C@H]([C@H](Cc2cccc
    c2)NC(=O)OC(C)(C)C)O)O; CC(C)(C)OC(=O)N[
    CH](Cc1ccccc1)[CH](O)CNC[CH](O)[CH](Cc2c
    cccc2)NC(=O)OC(C)(C)C    		 di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate;
    BMS-182193
    478
    0E9
    CHEMBL307193    		 2 C43 H52 N4 O7 InChI=1S/C43H52N4O7/c1-29
    (2)37(46-42(51)53-27-33-2
    1-13-7-14-22-33)40(49)44-
    35(25-31-17-9-5-10-18-31)
    39(48)36(26-32-19-11-6-12
    -20-32)45-41(50)38(30(3)4
    )47-43(52)54-28-34-23-15-
    8-16-24-34/h5-24,29-30,35
    -39,48H,25-28H2,1-4H3,(H,
    44,49)(H,45,50)(H,46,51)(
    H,47,52)/t35-,36-,37-,38-
    /m0/s1;
    GEANBHANAKKWSL-ZQWQDMLBSA-N    		 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]
    (Cc2ccccc2)[C@@H](O)[C@H](Cc3ccccc3)NC(=
    O)[C@@H](NC(=O)OCc4ccccc4)C(C)C; CC(C)[C
    H](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2
    )[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)
    OCc4ccccc4)C(C)C; O=C(OCc1ccccc1)NC(C(=O
    )NC(Cc2ccccc2)C(O)C(NC(=O)C(NC(=O)OCc3cc
    ccc3)C(C)C)Cc4ccccc4)C(C)C    		 benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate;
    A-74704
    479
    0EA    		 0 C10 H13 N O5 InChI=1S/C10H13NO5/c1-11-
    8(10(15)16)9(14)5-2-3-6(1
    2)7(13)4-5/h2-4,8-9,11-14
    H,1H3,(H,15,16)/t8-,9+/m0
    /s1;
    RPXZFIAFSLMEJW-DTWKUNHWSA-N    		 CN[C@@H]([C@@H](c1ccc(c(c1)O)O)O)C(=O)O;
    CNC(C(c1ccc(c(c1)O)O)O)C(=O)O; CN[CH]([
    CH](O)c1ccc(O)c(O)c1)C(O)=O; O=C(O)C(NC)
    C(O)c1cc(O)c(O)cc1; CN[C@@H]([C@H](O)c1c
    cc(O)c(O)c1)C(O)=O    		 (betaR)-beta,3-dihydroxy-N-methyl-L-tyrosine
    480
    0EC
    CHEMBL1226
    ZINC000000203311    		 0 C14 H19 N5 O2 InChI=1S/C14H19N5O2/c1-20
    -11-7-9-10(8-12(11)21-2)1
    7-14(18-13(9)15)19-5-3-16
    -4-6-19/h7-8,16H,3-6H2,1-
    2H3,(H2,15,17,18);
    APKHJGDGWQDBGM-UHFFFAOYSA-N    		 n1c(N)c3c(nc1N2CCNCC2)cc(OC)c(OC)c3; COc
    1cc2nc(nc(N)c2cc1OC)N3CCNCC3; COc1cc2c(c
    c1OC)nc(nc2N)N3CCNCC3    		 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
    481
    0ED    		 4 C33 H47 N5 O7 InChI=1S/C33H47N5O7/c1-24
    (2)21-28(36-27(32(41)42)1
    3-14-35-33(43)45-23-26-11
    -7-4-8-12-26)31(40)37-29(
    22-25-9-5-3-6-10-25)30(39
    )34-15-16-38-17-19-44-20-
    18-38/h3-12,24,27-29,36H,
    13-23H2,1-2H3,(H,34,39)(H
    ,35,43)(H,37,40)(H,41,42)
    /t27-,28+,29+/m1/s1;
    XQSMAYNMHYYWCR-ULNSLHSMSA-N    		 CC(C)C[CH](N[CH](CCNC(=O)OCc1ccccc1)C(O)
    =O)C(=O)N[CH](Cc2ccccc2)C(=O)NCCN3CCOCC3
    ; CC(C)C[C@H](N[C@@H](CCNC(=O)OCc1ccccc1
    )C(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN
    3CCOCC3; O=C(O)C(NC(C(=O)NC(C(=O)NCCN1CC
    OCC1)Cc2ccccc2)CC(C)C)CCNC(=O)OCc3ccccc3    		 N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
    482
    0EF
    ZINC000098207794    		 1 C22 H32 N4 O6 InChI=1S/C22H32N4O6/c1-14
    (23-21(31)32-22(2,3)4)19(
    28)26-12-8-11-16(26)18(27
    )24-17(25-20(29)30)13-15-
    9-6-5-7-10-15/h5-7,9-10,1
    4,16-17,25H,8,11-13H2,1-4
    H3,(H,23,31)(H,24,27)(H,2
    9,30)/t14-,16-,17+/m0/s1;
    YLCJIHHAPKJGHH-BHYGNILZSA-N    		 C[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=
    O)N[CH](Cc2ccccc2)NC(O)=O; CC(C(=O)N1CCC
    C1C(=O)NC(Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(
    C)C; C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H
    ](Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C; C[C
    @H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O
    )N[C@@H](Cc2ccccc2)NC(O)=O; O=C(NC(NC(=O
    )O)Cc1ccccc1)C2N(C(=O)C(NC(=O)OC(C)(C)C)
    C)CCC2    		 N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide;
    N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BENZOYL HYDROXYLAMINE
    483
    0EG    		 1 C17 H32 B N3 O6 InChI=1S/C17H32BN3O6/c1-1
    0(2)13(18(25)26)20-14(22)
    12-8-7-9-21(12)15(23)11(3
    )19-16(24)27-17(4,5)6/h10
    -13,25-26H,7-9H2,1-6H3,(H
    ,19,24)(H,20,22)/t11-,12-
    ,13-/m0/s1;
    VWVBZPYREZAAER-AVGNSLFASA-N    		 CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC
    (=O)OC(C)(C)C)B(O)O; O=C(NC(B(O)O)C(C)C)
    C1N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC1; CC(C)
    [C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(
    =O)OC(C)(C)C)B(O)O    		 N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide;
    N-tert-butyloxycarbonylalanylprolylvaline boronic acid
    484
    0EH
    ZINC000098207795    		 0 C10 H21 N O2 InChI=1S/C10H21NO2/c1-3-4
    -5-6-7-8-10(2,11)9(12)13/
    h3-8,11H2,1-2H3,(H,12,13)
    /t10-/m1/s1;
    MLEJPUOWUJAQAF-SNVBAGLBSA-N    		 CCCCCCCC(C)(C(=O)O)N; O=C(O)C(N)(CCCCCCC
    )C; CCCCCCC[C](C)(N)C(O)=O; CCCCCCC[C@](
    C)(C(=O)O)N; CCCCCCC[C@@](C)(N)C(O)=O    		 (2R)-2-amino-2-methylnonanoic acid
    485
    0EI    		 2 C36 H37 F N8 O S InChI=1S/C36H37FN8OS/c1-4
    4(2)19-5-6-33(46)40-29-14
    -16-31-25(21-29)8-7-24-20
    -28(13-15-30(24)42-43-31)
    39-32-22-26(17-18-38-32)3
    5-34(41-36(47-4)45(35)3)2
    3-9-11-27(37)12-10-23/h9-
    18,20-22H,5-8,19H2,1-4H3,
    (H,38,39)(H,40,46)/b43-42
    -;
    RSENMMKQMACIQF-RPYQSRGHSA-N    		 CSc1nc(c2ccc(F)cc2)c(n1C)c3ccnc(Nc4ccc5N
    =Nc6ccc(NC(=O)CCCN(C)C)cc6CCc5c4)c3; Cn1
    c(c(nc1SC)c2ccc(cc2)F)c3ccnc(c3)Nc4ccc/5
    c(c4)CCc6cc(ccc6/N=N5)NC(=O)CCCN(C)C; Cn
    1c(c(nc1SC)c2ccc(cc2)F)c3ccnc(c3)Nc4ccc5
    c(c4)CCc6cc(ccc6N=N5)NC(=O)CCCN(C)C    		 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide
    486
    0EJ
    ZINC000263620601    		 2 C8 H20 O25 P6 InChI=1S/C8H20O25P6/c9-2(
    1-34(10,11)12)28-3-4(29-3
    5(13,14)15)6(31-37(19,20)
    21)8(33-39(25,26)27)7(32-
    38(22,23)24)5(3)30-36(16,
    17)18/h3-8H,1H2,(H2,10,11
    ,12)(H2,13,14,15)(H2,16,1
    7,18)(H2,19,20,21)(H2,22,
    23,24)(H2,25,26,27)/t3-,4
    -,5+,6+,7-,8+;
    JGWVNODNEALCIO-QEEWUKHFSA-N    		 O[P](O)(=O)CC(=O)O[C@H]1[C@H](O[P](O)(O)
    =O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)
    =O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)
    =O; C(C(=O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)P
    (=O)(O)O; C(C(=O)OC1[C@@H]([C@H](C([C@H]
    ([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)O)OP(=O)(O)O)P(=O)(O)O; O=P(O)
    (O)CC(=O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(
    OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O; O[
    P](O)(=O)CC(=O)O[CH]1[CH](O[P](O)(O)=O)[
    CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](
    O[P](O)(O)=O)[CH]1O[P](O)(O)=O    		 (2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}ethyl)phosphonic acid
    487
    0EK    		 1 C50 H77 N9 O9 InChI=1S/C50H75N9O9/c1-33
    (2)30-59(48(66)57-38(23-1
    5-16-24-51)44(61)56-42(47
    (64)65)27-36-21-13-8-14-2
    2-36)31-43(60)39(25-34-17
    -9-6-10-18-34)54-46(63)41
    (28-37-29-52-32-53-37)55-
    45(62)40(26-35-19-11-7-12
    -20-35)58-49(67)68-50(3,4
    )5/h7-8,11-14,19-22,29,32
    -34,38-43,60H,6,9-10,15-1
    8,23-28,30-31,51H2,1-5H3,
    (H,52,53)(H,54,63)(H,55,6
    2)(H,56,61)(H,57,66)(H,58
    ,67)(H,64,65)/p+2/t38-,39
    -,40-,41-,42-,43-/m0/s1;
    QBCYEBFUOBJJAC-KHVQSSSXSA-P    		 CC(C)CN(C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH
    ](Cc2c[nH]c[nH+]2)NC(=O)[CH](Cc3ccccc3)N
    C(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])C(=
    O)N[CH](Cc4ccccc4)C(O)=O; CC(C)CN(C[C@H]
    (O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c
    [nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)
    (C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H
    ](Cc4ccccc4)C(O)=O; O=C(O)C(NC(=O)C(NC(=
    O)N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)
    OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC3CCCC
    C3)CCCC[NH3+])Cc4ccccc4    		 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine;
    CP-69,799
    488
    0EL    		 1 C51 H78 N8 O9 InChI=1S/C51H76N8O9/c1-33
    (2)25-37(45(61)55-39(23-1
    5-16-24-52)46(62)58-43(49
    (65)66)28-36-21-13-8-14-2
    2-36)29-44(60)40(26-34-17
    -9-6-10-18-34)56-48(64)42
    (30-38-31-53-32-54-38)57-
    47(63)41(27-35-19-11-7-12
    -20-35)59-50(67)68-51(3,4
    )5/h7-8,11-14,19-22,31-34
    ,37,39-44,60H,6,9-10,15-1
    8,23-30,52H2,1-5H3,(H,53,
    54)(H,55,61)(H,56,64)(H,5
    7,63)(H,58,62)(H,59,67)(H
    ,65,66)/p+2/t37-,39+,40+,
    41+,42+,43?,44+/m1/s1;
    YHLJEWZZOJLRNJ-OBSKRNKISA-P    		 O=C(O)C(NC(=O)C(NC(=O)C(CC(C)C)CC(O)C(NC
    (=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)
    Cc2cnc[nH+]2)CC3CCCCC3)CCCC[NH3+])Cc4ccc
    cc4; CC(C)C[CH](C[CH](O)[CH](CC1CCCCC1)N
    C(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](Cc3
    ccccc3)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[N
    H3+])C(=O)NC(Cc4ccccc4)C(O)=O; CC(C)C[C@
    H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](
    Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC
    (=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(
    =O)NC(Cc4ccccc4)C(O)=O    		 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine
    489
    0EM    		 2 C32 H52 N6 O7 P InChI=1S/C32H51N6O7P/c1-8
    -22(4)17-34-27(39)19-46(4
    3,44)28(14-21(2)3)38-30(4
    1)26(16-24-18-33-20-35-24
    )36-29(40)25(15-23-12-10-
    9-11-13-23)37-31(42)45-32
    (5,6)7/h9-13,18,20-22,25-
    26,28H,8,14-17,19H2,1-7H3
    ,(H,33,35)(H,34,39)(H,36,
    40)(H,37,42)(H,38,41)(H,4
    3,44)/p+1/t22-,25-,26-,28
    +/m0/s1;
    ZQDBBPUTYSTPQE-DYYCDWSUSA-O    		 CC[CH](C)CNC(=O)C[P](O)(=O)[CH](CC(C)C)N
    C(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](Cc2
    ccccc2)NC(=O)OC(C)(C)C; CC[C@H](C)CNC(=O
    )C[P@](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc
    1c[nH]c[nH+]1)NC(=O)[C@H](Cc2ccccc2)NC(=
    O)OC(C)(C)C; O=C(NCC(C)CC)CP(=O)(O)C(NC(
    =O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)C
    c2cnc[nH+]2)CC(C)C    		 N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-hydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phosphoryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide;
    PD-130,328
    490
    0EN
    CHEMBL2311740    		 2 C26 H31 N3 O3 InChI=1S/C26H31N3O3/c1-25
    (2,3)19-11-13-20(14-12-19
    )29(24(31)21-10-8-16-32-2
    1)22(18-9-7-15-27-17-18)2
    3(30)28-26(4,5)6/h7-17,22
    H,1-6H3,(H,28,30)/t22-/m1
    /s1;
    JXGIYKRRPGCLFV-JOCHJYFZSA-N    		 CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)
    NC(C)(C)C)C(=O)c3ccco3; CC(C)(C)NC(=O)[C
    @H](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3
    cccnc3; CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C
    (=O)NC(C)(C)C)C(=O)c3ccco3; O=C(N(c1ccc(
    cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)c
    3occc3; CC(C)(C)NC(=O)[CH](N(C(=O)c1occc
    1)c2ccc(cc2)C(C)(C)C)c3cccnc3    		 N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
    491
    0EO
    ZINC000098207797    		 1 C34 H55 N3 O8 InChI=1S/C34H55N3O8/c1-22
    (2)18-27(32(42)43)36-31(4
    1)21-29(39)26(20-24-14-10
    -7-11-15-24)35-30(40)17-1
    6-28(38)25(19-23-12-8-6-9
    -13-23)37-33(44)45-34(3,4
    )5/h6,8-9,12-13,22,24-29,
    38-39H,7,10-11,14-21H2,1-
    5H3,(H,35,40)(H,36,41)(H,
    37,44)(H,42,43)/t25-,26-,
    27-,28-,29-/m0/s1;
    UYUPAZNZXXOTIF-ZIUUJSQJSA-N    		 CC(C)CC(C(=O)O)NC(=O)CC(C(CC1CCCCC1)NC(=
    O)CCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O; C
    C(C)C[CH](NC(=O)C[CH](O)[CH](CC1CCCCC1)N
    C(=O)CC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)
    (C)C)C(O)=O; CC(C)C[C@H](NC(=O)C[C@H](O)
    [C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc
    2ccccc2)NC(=O)OC(C)(C)C)C(O)=O; CC(C)C[C
    @@H](C(=O)O)NC(=O)C[C@@H]([C@H](CC1CCCCC
    1)NC(=O)CC[C@@H]([C@H](Cc2ccccc2)NC(=O)O
    C(C)(C)C)O)O; O=C(O)C(NC(=O)CC(O)C(NC(=O
    )CCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)CC2CC
    CCC2)CC(C)C    		 (2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino] -3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoic acid;
    PD125754
    492
    0ER    		 1 C16 H14 O7 InChI=1S/C16H14O7/c1-7-6-
    10(19)12(13(14(7)20)16(22
    )23-2)15(21)11-8(17)4-3-5
    -9(11)18/h3-6,17-20H,1-2H
    3;
    RHLYWFLKBXEUTQ-UHFFFAOYSA-N    		 Cc1cc(c(c(c1O)C(=O)OC)C(=O)c2c(cccc2O)O)
    O; COC(=O)c1c(O)c(C)cc(O)c1C(=O)c2c(O)cc
    cc2O    		 methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate
    493
    0ET
    ZINC000263620722    		 5 C32 H58 N7 O17 P3 S InChI=1S/C32H58N7O17P3S/c
    1-4-5-6-7-8-9-10-11-21(40
    )17-60-15-14-34-23(41)12-
    13-35-30(44)27(43)32(2,3)
    18-53-59(50,51)56-58(48,4
    9)52-16-22-26(55-57(45,46
    )47)25(42)31(54-22)39-20-
    38-24-28(33)36-19-37-29(2
    4)39/h19-22,25-27,31,40,4
    2-43H,4-18H2,1-3H3,(H,34,
    41)(H,35,44)(H,48,49)(H,5
    0,51)(H2,33,36,37)(H2,45,
    46,47)/t21-,22-,25-,26-,2
    7+,31-/m1/s1;
    LVZITIAGAKKXBV-XBRBJHMKSA-N    		 CCCCCCCCC[C@H](CSCCNC(=O)CCNC(=O)[C@@H](
    C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)O)O; CCCCCCCCC[C@@H](O)CSCCNC(=O)CC
    NC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)
    (=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O
    )(O)=O)n2cnc3c(N)ncnc23; CCCCCCCCC[CH](O
    )CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]
    1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCCCCCCC
    CC(CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)
    OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
    P(=O)(O)O)O)O; O=C(NCCSCC(O)CCCCCCCCC)CC
    NC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3
    OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate;
    undecan-2-one-CoA
    494
    0EU
    CHEMBL1910404
    ZINC000034946415    		 1 C27 H36 N4 O4 S InChI=1S/C27H36N4O4S/c1-4
    -28-25(34)29-22-21(19-8-5
    -6-9-20(19)36-22)23(32)30
    -14-10-18(11-15-30)31-13-
    7-12-27(17-31)16-26(2,3)3
    5-24(27)33/h5-6,8-9,18H,4
    ,7,10-17H2,1-3H3,(H2,28,2
    9,34)/t27-/m0/s1;
    DSUNZEZCXUMUEH-MHZLTWQESA-N    		 CCNC(=O)Nc1c(c2ccccc2s1)C(=O)N3CCC(CC3)N
    4CCCC5(C4)CC(OC5=O)(C)C; CCNC(=O)Nc1sc2c
    cccc2c1C(=O)N3CCC(CC3)N4CCC[C@@]5(C4)CC(
    C)(C)OC5=O; O=C1OC(C)(C)CC12CCCN(C2)C5CC
    N(C(=O)c3c4ccccc4sc3NC(=O)NCC)CC5; CCNC(
    =O)Nc1c(c2ccccc2s1)C(=O)N3CCC(CC3)[N@]4C
    CC[C@@]5(C4)CC(OC5=O)(C)C; CCNC(=O)Nc1sc
    2ccccc2c1C(=O)N3CCC(CC3)N4CCC[C]5(C4)CC(
    C)(C)OC5=O    		 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea
    495
    0EV
    ZINC000098207798    		 1 C26 H32 N6 O InChI=1S/C26H32N6O/c33-25
    -21-15-22-24(32-26(31-22)
    28-14-11-18-7-3-1-4-8-18)
    20(23(21)29-17-30-25)12-1
    3-27-16-19-9-5-2-6-10-19/
    h1,3-4,7-8,15,17,19,27H,2
    ,5-6,9-14,16H2,(H2,28,31,
    32)(H,29,30,33);
    WJSLFMAXPWEECW-UHFFFAOYSA-N    		 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5cc
    ccc5)nc4cc12; c1ccc(cc1)CCNc2[nH]c3c(n2)
    cc4c(c3CCNCC5CCCCC5)N=CNC4=O; O=C3c4cc2n
    c(NCCc1ccccc1)nc2c(c4N=CN3)CCNCC5CCCCC5    		 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    496
    0EW
    CHEMBL5092328    		 1 C22 H22 F4 N4 O5 S InChI=1S/C22H22F4N4O5S/c1
    -3-36(32,33)20(2)6-7-21(1
    1-23,30-19(20)27)13-8-12(
    4-5-14(13)24)29-18(31)15-
    9-16-17(10-28-15)35-22(25
    ,26)34-16/h4-5,8-10H,3,6-
    7,11H2,1-2H3,(H2,27,30)(H
    ,29,31)/t20-,21-/m1/s1;
    NDIQAOIHFVWZJQ-NHCUHLMSSA-N    		 CCS(=O)(=O)[C@@]1(CC[C@@](N=C1N)(CF)c2cc
    (ccc2F)NC(=O)c3cc4c(cn3)OC(O4)(F)F)C; CC
    [S](=O)(=O)[C]1(C)CC[C](CF)(N=C1N)c2cc(N
    C(=O)c3cc4OC(F)(F)Oc4cn3)ccc2F; CC[S](=O
    )(=O)[C@]1(C)CC[C@](CF)(N=C1N)c2cc(NC(=O
    )c3cc4OC(F)(F)Oc4cn3)ccc2F; CCS(=O)(=O)C
    1(CCC(N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc4c(
    cn3)OC(O4)(F)F)C; CCS(=O)(=O)C1(C)CCC(CF
    )(N=C1N)c1cc(ccc1F)NC(=O)c1cc2OC(F)(F)Oc
    2cn1    		 N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
    497
    0EX
    ZINC000098207799    		 1 C26 H27 N7 O InChI=1S/C26H27N7O/c27-25
    -31-22-19(12-13-28-16-18-
    9-5-2-6-10-18)23-21(15-20
    (22)24(34)33-25)30-26(32-
    23)29-14-11-17-7-3-1-4-8-
    17/h1-10,15,28H,11-14,16H
    2,(H2,29,30,32)(H3,27,31,
    33,34);
    YCQZLEKKVPSANH-UHFFFAOYSA-N    		 c1ccc(cc1)CCNc2[nH]c3cc4c(c(c3n2)CCNCc5c
    cccc5)N=C(NC4=O)N; NC1=Nc2c(CCNCc3ccccc3
    )c4nc(NCCc5ccccc5)[nH]c4cc2C(=O)N1; O=C2
    c3cc1nc(nc1c(c3N=C(N)N2)CCNCc4ccccc4)NCC
    c5ccccc5    		 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    498
    0EY
    ZINC000095920654    		 1 C12 H15 N5 O6 InChI=1S/C12H15N5O6/c18-5
    -7-9(20)10(21)11(23-7)17-
    4-6(14-15-17)3-16-2-1-8(1
    9)13-12(16)22/h1-2,4,7,9-
    11,18,20-21H,3,5H2,(H,13,
    19,22)/t7-,9-,10+,11+/m0/
    s1;
    HUSMKQOXUIOPRU-CPOMMVLXSA-N    		 c1c(nnn1C2C(C(C(O2)CO)O)O)CN3C=CC(=O)NC3
    =O; c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2
    )CO)O)O)CN3C=CC(=O)NC3=O; OC[CH]1O[CH]([
    CH](O)[CH]1O)n2cc(CN3C=CC(=O)NC3=O)nn2;
    OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cc(CN3
    C=CC(=O)NC3=O)nn2; O=C1C=CN(C(=O)N1)Cc2n
    nn(c2)C3OC(C(O)C3O)CO    		 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
    499
    0EZ    		 0 C33 H48 N4 O6 InChI=1S/C33H48N4O6/c1-6-
    22(2)29-31(40)34-17-10-18
    -42-25-15-13-24(14-16-25)
    20-27(30(39)37-29)35-21-2
    8(38)26(19-23-11-8-7-9-12
    -23)36-32(41)43-33(3,4)5/
    h7-9,11-16,22,26-29,35,38
    H,6,10,17-21H2,1-5H3,(H,3
    4,40)(H,36,41)(H,37,39)/t
    22-,26-,27-,28+,29-/m0/s1;
    RFUKEYSMPSCDLJ-CLFZCTPNSA-N    		 CC[C@H](C)[C@H]1C(=O)NCCCOc2ccc(cc2)C[C@
    @H](C(=O)N1)NC[C@H]([C@H](Cc3ccccc3)NC(=
    O)OC(C)(C)C)O; CC[C@H](C)[C@@H]1NC(=O)[C
    @H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H
    ](Cc3ccccc3)NC(=O)OC(C)(C)C; CC[CH](C)[C
    H]1NC(=O)[CH](Cc2ccc(OCCCNC1=O)cc2)NC[CH
    ](O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C; O=C(
    OC(C)(C)C)NC(Cc1ccccc1)C(O)CNC3C(=O)NC(C
    (=O)NCCCOc2ccc(cc2)C3)C(C)CC; CCC(C)C1C(
    =O)NCCCOc2ccc(cc2)CC(C(=O)N1)NCC(C(Cc3cc
    ccc3)NC(=O)OC(C)(C)C)O    		 tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[(1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]carbamate
    500
    0F0
    ZINC000095921433    		 2 C28 H29 N7 O2 InChI=1S/C28H29N7O2/c1-35
    (2)17-5-9-26(36)31-24-8-3
    -6-20(18-24)27(37)32-22-1
    0-12-23(13-11-22)33-28-30
    -16-14-25(34-28)21-7-4-15
    -29-19-21/h3-4,6-8,10-16,
    18-19H,5,9,17H2,1-2H3,(H,
    31,36)(H,32,37)(H,30,33,3
    4);
    QHAGMZSIDYTUPB-UHFFFAOYSA-N    		 CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3n
    ccc(n3)c4cccnc4)cc2; O=C(Nc1cccc(c1)C(=O
    )Nc2ccc(cc2)Nc3nc(ccn3)c4cccnc4)CCCN(C)C
    ; CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc
    2)Nc3nccc(n3)c4cccnc4    		 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
    501
    0F1
    CHEMBL1448105
    ZINC000000176157    		 4 C9 H4 Cl2 O2 S InChI=1S/C9H4Cl2O2S/c10-4
    -1-2-5-6(3-4)14-8(7(5)11)
    9(12)13/h1-3H,(H,12,13);
    AAHPIJMQJAZYTM-UHFFFAOYSA-N    		 OC(=O)c1sc2cc(Cl)ccc2c1Cl; O=C(O)c2sc1cc
    (Cl)ccc1c2Cl; c1cc2c(cc1Cl)sc(c2Cl)C(=O)
    O    		 3,6-dichloro-1-benzothiophene-2-carboxylic acid
    502
    0F2
    CHEMBL2017554
    ZINC000084617680    		 2 C24 H30 N4 O3 S InChI=1S/C24H30N4O3S/c1-3
    -24(29,4-2)16-13-19-17(21
    (14-16)31-11-8-28-6-9-30-
    10-7-28)15-20(25-19)22-23
    -18(26-27-22)5-12-32-23/h
    5,12-15,25,29H,3-4,6-11H2
    ,1-2H3,(H,26,27);
    PVCKRSKEOOWVMP-UHFFFAOYSA-N    		 CCC(CC)(c1cc2c(cc([nH]2)c3c4c(ccs4)[nH]n
    3)c(c1)OCCN5CCOCC5)O; CCC(O)(CC)c1cc2[nH
    ]c(cc2c(OCCN3CCOCC3)c1)c4n[nH]c5ccsc45    		 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol
    503
    0F3
    CHEMBL2164729    		 3 C6 H9 N3 O4 S2 InChI=1S/C6H9N3O4S2/c7-14
    (10,11)6-3-1-5(2-4-6)9-15
    (8,12)13/h1-4,9H,(H2,7,10
    ,11)(H2,8,12,13);
    VORWCQRDADUXEU-UHFFFAOYSA-N    		 N[S](=O)(=O)Nc1ccc(cc1)[S](N)(=O)=O; O=S
    (=O)(N)c1ccc(NS(=O)(=O)N)cc1; c1cc(ccc1N
    S(=O)(=O)N)S(=O)(=O)N    		 4-(sulfamoylamino)benzenesulfonamide
    504
    0F4
    CHEMBL2037224
    ZINC000084705661    		 2 C27 H20 F3 N5 O2 InChI=1S/C27H20F3N5O2/c28
    -27(29,30)16-4-1-5-18(12-
    16)33-26(37)34-20-7-2-6-1
    9(13-20)32-21-9-10-22-23(
    14-17-8-3-11-31-17)25(36)
    35-24(22)15-21/h1-15,31-3
    2H,(H,35,36)(H2,33,34,37)
    /b23-14-;
    JCRUDKWPDBIGME-UCQKPKSFSA-N    		 FC(F)(F)c1cccc(NC(=O)Nc2cccc(Nc3ccc4c(NC
    (=O)C4=Cc5[nH]ccc5)c3)c2)c1; c1cc(cc(c1)
    NC(=O)Nc2cccc(c2)Nc3ccc4c(c3)NC(=O)C4=Cc
    5ccc[nH]5)C(F)(F)F; c1cc(cc(c1)NC(=O)Nc2
    cccc(c2)Nc3ccc\4c(c3)NC(=O)/C4=C\c5ccc[n
    H]5)C(F)(F)F; FC(F)(F)c1cc(ccc1)NC(=O)Nc
    2cccc(c2)Nc3ccc\4c(c3)NC(=O)C/4=C/c5cccn
    5; FC(F)(F)c1cccc(NC(=O)Nc2cccc(Nc3ccc\4
    c(NC(=O)C\4=C\c5[nH]ccc5)c3)c2)c1    		 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea
    505
    0F5
    CHEMBL2032375    		 1 C20 H21 N5 O2 S InChI=1S/C20H21N5O2S/c21-
    14-4-6-15(7-5-14)23-18-11
    -22-10-16(24-18)13-3-1-2-
    12(8-13)9-17-19(26)25-20(
    27)28-17/h1-3,8-11,14-15H
    ,4-7,21H2,(H,23,24)(H,25,
    26,27)/b17-9-/t14-,15-;
    UKPXIONZHWFMAU-MDYDWWASSA-N    		 c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)/C=C\4
    /C(=O)NC(=O)S4; N[C@H]1CC[C@@H](CC1)Nc2c
    ncc(n2)c3cccc(/C=C/4SC(=O)NC/4=O)c3; c1c
    c(cc(c1)c2cncc(n2)NC3CCC(CC3)N)C=C4C(=O)
    NC(=O)S4; N[CH]1CC[CH](CC1)Nc2cncc(n2)c3
    cccc(C=C4SC(=O)NC4=O)c3    		 (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
    506
    0F7
    CHEMBL444346
    ZINC000013530033    		 2 C25 H35 F2 N3 O7 InChI=1S/C25H35F2N3O7/c1-
    5-15(4)20(30-25(36)37-13-
    16-9-7-6-8-10-16)23(33)29
    -18(11-14(2)3)22(32)28-17
    (12-19(26)27)21(31)24(34)
    35/h6-10,14-15,17-20H,5,1
    1-13H2,1-4H3,(H,28,32)(H,
    29,33)(H,30,36)(H,34,35)/
    t15-,17-,18-,20-/m0/s1;
    IXLOEMUNKMDCDV-CAIZAGQASA-N    		 CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH
    ](CC(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O;
    CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[
    C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(
    O)=O; O=C(O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O
    )OCc1ccccc1)C(C)CC)CC(C)C)CC(F)F    		 N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
    507
    0F9
    CHEMBL2032374
    ZINC000091684260    		 1 C9 H7 Cl N2 O InChI=1S/C9H7ClN2O/c10-6-
    1-2-9(13)7(5-6)8-3-4-11-1
    2-8/h1-5,13H,(H,11,12);
    DMGLUMYOLOAXJY-UHFFFAOYSA-N    		 Oc1ccc(Cl)cc1c2cc[nH]n2; c1cc(c(cc1Cl)c2
    cc[nH]n2)O; Clc2ccc(O)c(c1nncc1)c2    		 4-chloro-2-(1H-pyrazol-3-yl)phenol
    508
    0FA
    CHEMBL47541    		 1 C6 H15 N2 O4 P InChI=1S/C6H15N2O4P/c1-4(
    2)3-5(6(7)9)8-13(10,11)12
    /h4-5H,3H2,1-2H3,(H2,7,9)
    (H3,8,10,11,12)/t5-/m0/s1;
    LHNDGZQCKJAVRF-YFKPBYRVSA-N    		 CC(C)CC(C(=O)N)NP(=O)(O)O; CC(C)C[C@@H](
    C(=O)N)NP(=O)(O)O; CC(C)C[CH](N[P](O)(O)
    =O)C(N)=O; CC(C)C[C@H](N[P](O)(O)=O)C(N)
    =O; O=P(O)(O)NC(C(=O)N)CC(C)C    		 N~2~-phosphono-L-leucinamide
    509
    0FG
    CHEMBL4446943    		 3 C22 H28 F N3 O2 InChI=1S/C22H28FN3O2/c1-1
    5(2)12-19(24)21(27)26-20(
    13-16-6-4-3-5-7-16)22(28)
    25-14-17-8-10-18(23)11-9-
    17/h3-11,15,19-20H,12-14,
    24H2,1-2H3,(H,25,28)(H,26
    ,27)/t19-,20+/m1/s1;
    BCQKEAUFNXECKN-UXHICEINSA-N    		 CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(
    =O)NCc2ccc(F)cc2; CC(C)C[CH](N)C(=O)N[CH
    ](Cc1ccccc1)C(=O)NCc2ccc(F)cc2; CC(C)C[C
    @H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(
    cc2)F)N; Fc1ccc(cc1)CNC(=O)C(NC(=O)C(N)C
    C(C)C)Cc2ccccc2; CC(C)CC(C(=O)NC(Cc1cccc
    c1)C(=O)NCc2ccc(cc2)F)N    		 D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
    510
    0FI    		 7 C7 H7 N S InChI=1S/C7H7NS/c9-6-8-7-
    4-2-1-3-5-7/h1-6H,(H,8,9);
    UNRRVOATHRPYDX-UHFFFAOYSA-N    		 c1ccc(cc1)NC=S; S=CNc1ccccc1 N-phenylthioformamide;
    PHENYL ISOTHIOCYANATE, bound form
    511
    0FK
    CHEMBL2032371
    ZINC000001510406    		 1 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c11-10
    (14)7-5-4-6-2-1-3-8(13)9(
    6)12-7/h1-5,13H,(H2,11,14
    );
    SDLPADBAAMHWQB-UHFFFAOYSA-N    		 c1cc2ccc(nc2c(c1)O)C(=O)N; O=C(c1nc2c(O)
    cccc2cc1)N; NC(=O)c1ccc2cccc(O)c2n1    		 8-hydroxyquinoline-2-carboxamide
    512
    0FL
    ZINC000098207800    		 0 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-1-3(
    4(8)9)6-2-7/h2-3H,1,5H2,(
    H,6,7)(H,8,9)/t3-/m0/s1;
    BOEOBKSOOCDYCH-VKHMYHEASA-N    		 O=CNC(C(=O)O)CN; C([C@@H](C(=O)O)NC=O)N;
    NC[CH](NC=O)C(O)=O; NC[C@H](NC=O)C(O)=O
    ; C(C(C(=O)O)NC=O)N    		 3-amino-N-formyl-L-alanine
    513
    0FN
    CHEMBL2032370
    ZINC000100102142    		 1 C10 H5 N O2 InChI=1S/C10H5NO2/c11-5-8
    -9(12)6-3-1-2-4-7(6)10(8)
    13/h1-4,8H;
    GKEKUQYTCADDSQ-UHFFFAOYSA-N    		 O=C1C(C#N)C(=O)c2ccccc12; O=C2c1ccccc1C(
    =O)C2C#N; c1ccc2c(c1)C(=O)C(C2=O)C#N    		 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile
    514
    0FO
    CHEMBL2032372
    ZINC000000057985    		 1 C9 H5 Br O3 InChI=1S/C9H5BrO3/c10-5-1
    -2-8-6(3-5)7(11)4-9(12)13
    -8/h1-4,11H;
    KNMCTCABMSGXGR-UHFFFAOYSA-N    		 c1cc2c(cc1Br)C(=CC(=O)O2)O; OC1=CC(=O)Oc
    2ccc(Br)cc12; Brc2ccc1OC(=O)C=C(O)c1c2    		 6-bromo-4-hydroxy-2H-chromen-2-one
    515
    0FP
    ZINC000098207801    		 7 C37 H63 N7 O7 InChI=1S/C37H63N7O7/c1-11
    -25(24-18-14-12-15-19-24)
    40-33(49)29(47)23(2)39-32
    (48)26(22-28(46)44(9)10)4
    1-34(50)31(37(6,7)8)43-35
    (51)30(36(3,4)5)42-27(45)
    20-16-13-17-21-38/h12,14-
    15,18-19,23,25-26,29-31,4
    7H,11,13,16-17,20-22,38H2
    ,1-10H3,(H,39,48)(H,40,49
    )(H,41,50)(H,42,45)(H,43,
    51)/t23-,25+,26-,29-,30+,
    31+/m0/s1;
    RICYNZHPHSJRNO-GYZAPQSVSA-N    		 CC[C@@H](NC(=O)[C@@H](O)[C@H](C)NC(=O)[C
    @H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H
    ](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc
    1; CCC(c1ccccc1)NC(=O)C(C(C)NC(=O)C(CC(=
    O)N(C)C)NC(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)
    C)NC(=O)CCCCCN)O; O=C(NC(C(=O)NC(C(=O)NC
    (C(=O)NC(C)C(O)C(=O)NC(c1ccccc1)CC)CC(=O
    )N(C)C)C(C)(C)C)C(C)(C)C)CCCCCN; CC[C@H]
    (c1ccccc1)NC(=O)[C@H]([C@H](C)NC(=O)[C@H
    ](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O
    )[C@H](C(C)(C)C)NC(=O)CCCCCN)O; CC[CH](N
    C(=O)[CH](O)[CH](C)NC(=O)[CH](CC(=O)N(C)
    C)NC(=O)[CH](NC(=O)[CH](NC(=O)CCCCCN)C(C
    )(C)C)C(C)(C)C)c1ccccc1    		 N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]amino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide;
    BILC 408
    516
    0FQ
    ZINC000214185742    		 36 C29 H42 N7 O17 P3 S InChI=1S/C29H42N7O17P3S/c
    1-29(2,24(40)27(41)32-9-8
    -20(38)31-10-11-57-13-18(
    37)17-6-4-3-5-7-17)14-50-
    56(47,48)53-55(45,46)49-1
    2-19-23(52-54(42,43)44)22
    (39)28(51-19)36-16-35-21-
    25(30)33-15-34-26(21)36/h
    3-7,15-16,19,22-24,28,39-
    40H,8-14H2,1-2H3,(H,31,38
    )(H,32,41)(H,45,46)(H,47,
    48)(H2,30,33,34)(H2,42,43
    ,44)/t19-,22-,23-,24+,28-
    /m1/s1;
    WOEFYXMDPBOUAP-VXAHOBLNSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCC(=O)c4ccccc4)O; CC(C)(CO[P](O)(=O
    )O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)N
    CCC(=O)NCCSCC(=O)c4ccccc4; CC(C)(CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@
    H](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccccc4; CC
    (C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP
    (=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)c4
    ccccc4)O; O=C(c1ccccc1)CSCCNC(=O)CCNC(=O
    )C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3
    cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O    		 phenacyl coenzyme A
    517
    0FR
    CHEMBL2032373
    ZINC000000566973    		 1 C13 H9 N O2 InChI=1S/C13H9NO2/c15-13(
    12-6-3-7-16-12)10-8-14-11
    -5-2-1-4-9(10)11/h1-8,14H;
    ZGNXEAXRPSISJF-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)C(=O)c3ccco3; O=C(c1
    occc1)c2c[nH]c3ccccc23; O=C(c1cnc2ccccc1
    2)c3occc3    		 furan-2-yl(1H-indol-3-yl)methanone
    518
    0FS
    CHEMBL183906
    ZINC000012576047    		 1 C11 H6 F3 N O2 S InChI=1S/C11H6F3NO2S/c12-
    11(13,14)7-3-1-2-6(4-7)5-
    8-9(16)15-10(17)18-8/h1-5
    H,(H,15,16,17)/b8-5-;
    NGJLOFCOEOHFKQ-YVMONPNESA-N    		 FC(F)(F)c1cccc(C=C2SC(=O)NC2=O)c1; O=C1C
    (\SC(=O)N1)=C\c2cccc(c2)C(F)(F)F; c1cc(c
    c(c1)C(F)(F)F)C=C2C(=O)NC(=O)S2; c1cc(cc
    (c1)C(F)(F)F)/C=C\2/C(=O)NC(=O)S2; FC(F)
    (F)c1cccc(\C=C\2SC(=O)NC\2=O)c1    		 (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione
    519
    0FT
    ZINC000095921066    		 1 C13 H17 N5 O6 InChI=1S/C13H17N5O6/c1-6-
    2-17(13(23)14-11(6)22)3-7
    -4-18(16-15-7)12-10(21)9(
    20)8(5-19)24-12/h2,4,8-10
    ,12,19-21H,3,5H2,1H3,(H,1
    4,22,23)/t8-,9-,10+,12+/m
    0/s1;
    FVDUYFCPFLONHE-UXCLJVHYSA-N    		 O=C1C(=CN(C(=O)N1)Cc2nnn(c2)C3OC(C(O)C3O
    )CO)C; CC1=CN(C(=O)NC1=O)Cc2cn(nn2)[C@H]
    3[C@@H]([C@H]([C@@H](O3)CO)O)O; CC1=CN(C
    (=O)NC1=O)Cc2cn(nn2)C3C(C(C(O3)CO)O)O; C
    C1=CN(Cc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH
    ]3O)C(=O)NC1=O; CC1=CN(Cc2cn(nn2)[C@@H]3
    O[C@@H](CO)[C@H](O)[C@H]3O)C(=O)NC1=O    		 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
    520
    0FU
    CHEMBL2151965
    ZINC000018213438    		 1 C4 H7 N5 O InChI=1S/C4H7N5O/c5-1-2(6
    )8-4(7)9-3(1)10/h5H2,(H5,
    6,7,8,9,10);
    SYEYEGBZVSWYPK-UHFFFAOYSA-N    		 n1c(N)c(N)c(O)nc1N; c1(c(nc(nc1O)N)N)N;
    Nc1nc(N)c(N)c(O)n1    		 2,5,6-triaminopyrimidin-4-ol;
    4-hydroxy-2,5,6-triaminopyrimidine
    521
    0FV    		 5 C10 H19 F O7 P2 InChI=1S/C10H19FO7P2/c1-8
    (2)5-4-6-9(3)10(11)7-17-2
    0(15,16)18-19(12,13)14/h5
    H,4,6-7H2,1-3H3,(H,15,16)
    (H2,12,13,14)/b10-9-;
    BYJNSLXDWGDGAC-KTKRTIGZSA-N    		 CC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[P](O)(O)
    =O; O=P(O)(O)OP(=O)(OCC(\F)=C(/C)CC\C=C(
    /C)C)O; CC(=CCC/C(=C(/COP(=O)(O)OP(=O)(O
    )O)\F)/C)C; CC(C)=CCCC(/C)=C(F)/CO[P](O)
    (=O)O[P](O)(O)=O; CC(=CCCC(=C(COP(=O)(O)
    OP(=O)(O)O)F)C)C    		 (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate;
    2-fluorogeranyl diphosphate
    522
    0FW
    CHEMBL1462687
    ZINC000013152087    		 2 C27 H19 N O6 InChI=1S/C27H19NO6/c29-25
    (19-11-9-18(10-12-19)17-5
    -2-1-3-6-17)28-20-7-4-8-2
    1(15-20)34-22-13-14-23(26
    (30)31)24(16-22)27(32)33/
    h1-16H,(H,28,29)(H,30,31)
    (H,32,33);
    RUUIIXBPIYJULM-UHFFFAOYSA-N    		 OC(=O)c1ccc(Oc2cccc(NC(=O)c3ccc(cc3)c4cc
    ccc4)c2)cc1C(O)=O; O=C(O)c4cc(Oc1cccc(c1
    )NC(=O)c3ccc(c2ccccc2)cc3)ccc4C(=O)O; c1
    ccc(cc1)c2ccc(cc2)C(=O)Nc3cccc(c3)Oc4ccc
    (c(c4)C(=O)O)C(=O)O    		 4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
    523
    0FX
    ZINC000030725213    		 31 C16 H27 N3 O14 P2 InChI=1S/C16H27N3O14P2/c1
    -6-4-19(16(24)18-14(6)23)
    10-3-8(20)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)12(21)11(17)7(2)30-
    15/h4,7-13,15,20-22H,3,5,
    17H2,1-2H3,(H,25,26)(H,27
    ,28)(H,18,23,24)/t7-,8+,9
    -,10-,11-,12+,13-,15-/m1/
    s1;
    UIVJXHWSIFBBCY-LPGAPTBISA-N    		 CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC
    (O2)N3C=C(C(=O)NC3=O)C)O)O)O)N; 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](O)
    [CH]1N; C[C@@H]1[C@H]([C@@H]([C@H]([C@H]
    (O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C
    @@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)N; C[C@
    H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2
    O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H
    ](O)[C@@H](O)[C@@H]1N; O=C1C(=CN(C(=O)N1
    )C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(N)C(
    O)C3O)C)O)O)C    		 dTDP-4-amino-4,6-dideoxyglucose
    524
    0FY    		 1 C27 H32 F N10 O S InChI=1S/C27H29FN10OS/c1-
    17-4-3-7-36(12-17)15-20-8
    -25(40-35-20)34-26-27-30-
    11-23(38(27)13-18(2)32-26
    )19-9-31-37(14-19)16-24(3
    9)33-22-5-6-29-10-21(22)2
    8/h5-6,8-11,13-14,17H,3-4
    ,7,12,15-16H2,1-2H3,(H,32
    ,34)(H,29,33,39)/p+3/t17-
    /m1/s1;
    PBHYAPKEUOBQSL-QGZVFWFLSA-Q    		 C[CH]1CCC[NH+](C1)Cc2cc(Nc3nc(C)cn4c(c[n
    H+]c34)c5cnn(CC(=O)Nc6cc[nH+]cc6F)c5)sn2
    ; C[C@@H]1CCC[NH+](C1)Cc2cc(Nc3nc(C)cn4c
    (c[nH+]c34)c5cnn(CC(=O)Nc6cc[nH+]cc6F)c5
    )sn2; Fc1c[nH+]ccc1NC(=O)Cn2ncc(c2)c3c[n
    H+]c4n3cc(nc4Nc5snc(c5)C[NH+]6CC(C)CCC6)
    C; Cc1cn2c(c[nH+]c2c(n1)Nc3cc(ns3)C[NH+]
    4CCCC(C4)C)c5cnn(c5)CC(=O)Nc6cc[nH+]cc6F
    ; Cc1cn2c(c[nH+]c2c(n1)Nc3cc(ns3)C[NH+]4
    CCC[C@H](C4)C)c5cnn(c5)CC(=O)Nc6cc[nH+]c
    c6F    		 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium
    525
    0FZ
    CHEMBL2048925
    ZINC000084757115    		 1 C16 H16 N2 O3 S InChI=1S/C16H16N2O3S/c1-2
    1-13-4-7-15-12(10-13)8-9-
    18-16(15)11-2-5-14(6-3-11
    )22(17,19)20/h2-7,10H,8-9
    H2,1H3,(H2,17,19,20);
    RZQVMYVIRNCVDY-UHFFFAOYSA-N    		 COc1ccc2c(CCN=C2c3ccc(cc3)[S](N)(=O)=O)c
    1; O=S(=O)(N)c3ccc(C1=NCCc2cc(OC)ccc12)c
    c3; COc1ccc2c(c1)CCN=C2c3ccc(cc3)S(=O)(=
    O)N    		 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
    526
    0G
    ZINC000001532555    		 2 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-13-7-4(8(18)14-10)12-2
    -15(7)9-6(17)5(16)3(23-9)
    1-22-24(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H2,19,20,2
    1)(H3,11,13,14,18)/t3-,5-
    ,6-,9-/m0/s1;
    RQFCJASXJCIDSX-GIMIYPNGSA-N    		 c1nc2c(n1[C@@H]3[C@H]([C@H]([C@@H](O3)CO
    P(=O)(O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@H]3O[C@@
    H](CO[P](O)(O)=O)[C@H](O)[C@@H]3O; c1nc2
    c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O
    )N; O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)
    C(O)C3O    		 L-GUANOSINE-5'-MONOPHOSPHATE
    527
    0G0
    ZINC000095884381    		 1 C12 H14 F N5 O6 InChI=1S/C12H14FN5O6/c13-
    6-3-17(12(23)14-10(6)22)1
    -5-2-18(16-15-5)11-9(21)8
    (20)7(4-19)24-11/h2-3,7-9
    ,11,19-21H,1,4H2,(H,14,22
    ,23)/t7-,8-,9+,11+/m0/s1;
    MGDQWTKSRPEJPQ-WYOJIJJFSA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(CN3C=C(F
    )C(=O)NC3=O)nn2; c1c(nnn1C2C(C(C(O2)CO)O
    )O)CN3C=C(C(=O)NC3=O)F; FC1=CN(C(=O)NC1=
    O)Cc2nnn(c2)C3OC(C(O)C3O)CO; c1c(nnn1[C@
    H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=C(
    C(=O)NC3=O)F; OC[C@@H]1O[C@H]([C@H](O)[C
    @H]1O)n2cc(CN3C=C(F)C(=O)NC3=O)nn2    		 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
    528
    0G1
    CHEMBL2017555
    ZINC000084586970    		 4 C25 H25 N3 O2 S InChI=1S/C25H25N3O2S/c1-4
    -25(29,5-2)16-8-11-18-20(
    14-16)26-22(23-24-19(27-2
    8-23)12-13-31-24)21(18)15
    -6-9-17(30-3)10-7-15/h6-1
    4,26,29H,4-5H2,1-3H3,(H,2
    7,28);
    LXMWGYNOGUKODT-UHFFFAOYSA-N    		 n5c(c3c(c1ccc(OC)cc1)c2ccc(cc2n3)C(O)(CC
    )CC)c4sccc4n5; CCC(O)(CC)c1ccc2c([nH]c(c
    3n[nH]c4ccsc34)c2c5ccc(OC)cc5)c1; CCC(CC
    )(c1ccc2c(c1)[nH]c(c2c3ccc(cc3)OC)c4c5c(
    ccs5)[nH]n4)O    		 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
    529
    0G2
    CHEMBL2017557
    ZINC000084635324    		 2 C24 H23 N3 O S InChI=1S/C24H23N3OS/c1-3-
    24(28,4-2)17-11-10-16-12-
    19(25-18(16)13-17)22-23-2
    0(26-27-22)14-21(29-23)15
    -8-6-5-7-9-15/h5-14,25,28
    H,3-4H2,1-2H3,(H,26,27);
    YBKODNZGBUDZRA-UHFFFAOYSA-N    		 CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(
    sc34)c5ccccc5; CCC(CC)(c1ccc2cc([nH]c2c1
    )c3c4c(cc(s4)c5ccccc5)n[nH]3)O; n3nc(c2c
    c1ccc(cc1n2)C(O)(CC)CC)c4sc(cc34)c5ccccc
    5    		 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
    530
    0G3
    CHEMBL4092482    		 1 C32 H29 F N6 O2 S InChI=1S/C32H29FN6O2S/c1-
    4-28(40)36-26-7-5-6-22(18
    -26)31(41)37-25-14-12-24(
    13-15-25)35-27-19-21(16-1
    7-34-27)30-29(38-32(42-3)
    39(30)2)20-8-10-23(33)11-
    9-20/h5-19H,4H2,1-3H3,(H,
    34,35)(H,36,40)(H,37,41);
    UKLFJWKRYNOIGW-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3cc(
    ccn3)c4c(nc(n4C)SC)c5ccc(cc5)F; CCC(=O)N
    c1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c
    (SC)nc4c5ccc(F)cc5)cc2    		 N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide
    531
    0G4
    ZINC000098207802    		 1 C8 H14 F N4 O11 P3 S InChI=1S/C8H14FN4O11P3S/c
    9-4-1-13(8(14)11-7(4)10)5
    -3-28-6(23-5)2-22-27(20,2
    1)24-26(18,19)12-25(15,16
    )17/h1,5-6H,2-3H2,(H,20,2
    1)(H2,10,11,14)(H4,12,15,
    16,17,18,19)/t5-,6+/m0/s1;
    LBSQECIRXSOKHJ-NTSWFWBYSA-N    		 NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO[P](O
    )(=O)O[P](O)(=O)N[P](O)(O)=O)O2; NC1=NC(
    =O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=O)O[P](
    O)(=O)N[P](O)(O)=O)O2; C1C(OC(S1)COP(=O)
    (O)OP(=O)(NP(=O)(O)O)O)N2C=C(C(=NC2=O)N)
    F; C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(NP
    (=O)(O)O)O)N2C=C(C(=NC2=O)N)F    		 [[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy -oxidanyl-phosphoryl]amino]phosphonic acid;
    dCTP analog
    532
    0G5
    ZINC000098207803    		 0 C12 H15 I N2 O3 InChI=1S/C12H15IN2O3/c13-
    9-4-1-3-8(7-9)11(16)15-6-
    2-5-10(14)12(17)18/h1,3-4
    ,7,10H,2,5-6,14H2,(H,15,1
    6)(H,17,18)/t10-/m0/s1;
    ZXXSCSOQVZWLAM-JTQLQIEISA-N    		 c1cc(cc(c1)I)C(=O)NCCC[C@@H](C(=O)O)N; N
    [C@@H](CCCNC(=O)c1cccc(I)c1)C(O)=O; O=C(
    c1cc(I)ccc1)NCCCC(C(=O)O)N; c1cc(cc(c1)I
    )C(=O)NCCCC(C(=O)O)N; N[CH](CCCNC(=O)c1c
    ccc(I)c1)C(O)=O    		 N~5~-(3-iodobenzoyl)-L-ornithine
    533
    0G6
    DB06841    		 83 C21 H34 Cl N6 O3 InChI=1S/C21H33ClN6O3/c22
    -13-18(29)16(8-4-10-26-21
    (24)25)27-19(30)17-9-5-11
    -28(17)20(31)15(23)12-14-
    6-2-1-3-7-14/h1-3,6-7,15-
    18,29H,4-5,8-13,23H2,(H,2
    7,30)(H4,24,25,26)/p+1/t1
    5-,16+,17+,18-/m1/s1;
    DVFLYEYCMMLBTQ-VSZNYVQBSA-O    		 O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C2N(C(=O
    )C(N)Cc1ccccc1)CCC2; N[CH](Cc1ccccc1)C(=
    O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])[
    CH](O)CCl; N[C@H](Cc1ccccc1)C(=O)N2CCC[C
    @H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O
    )CCl; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C
    CCNC(=[NH2+])N)C(CCl)O)N; c1ccc(cc1)C[C@
    H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[
    NH2+])N)[C@@H](CCl)O)N    		 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
    PPACK
    534
    0G7
    CHEMBL307440
    ZINC000026376363    		 5 C21 H31 Cl N6 O3 InChI=1S/C21H31ClN6O3/c22
    -13-18(29)16(8-4-10-26-21
    (24)25)27-19(30)17-9-5-11
    -28(17)20(31)15(23)12-14-
    6-2-1-3-7-14/h1-3,6-7,15-
    17H,4-5,8-13,23H2,(H,27,3
    0)(H4,24,25,26)/t15-,16+,
    17+/m1/s1;
    KWPACVJPAFGBEQ-IKGGRYGDSA-N    		 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=
    N)N)C(=O)CCl)N; N[CH](Cc1ccccc1)C(=O)N2C
    CC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)CCl; [
    H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@
    @H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N; N[C@H]
    (Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](
    CCCNC(N)=N)C(=O)CCl; O=C(NC(C(=O)CCl)CCC
    NC(=[N@H])N)C2N(C(=O)C(N)Cc1ccccc1)CCC2    		 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide;
    d-Phe-Pro-Arg chloromethylketone (PPACK)
    535
    0G8
    ZINC000038836361    		 1 C8 H13 N3 O9 P2 S InChI=1S/C8H13N3O9P2S/c9-
    5-1-2-11(8(12)10-5)6-4-23
    -7(19-6)3-18-22(16,17)20-
    21(13,14)15/h1-2,6-7H,3-4
    H2,(H,16,17)(H2,9,10,12)(
    H2,13,14,15)/t6-,7+/m0/s1;
    AAHOBGDTTMOZKD-NKWVEPMBSA-N    		 NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O
    )O[P](O)(O)=O)O2; O=P(O)(O)OP(=O)(O)OCC2
    OC(N1C(=O)N=C(N)C=C1)CS2; C1C(OC(S1)COP(
    =O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N; C1[C@H
    ](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(
    =NC2=O)N; NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H
    ](CO[P](O)(=O)O[P](O)(O)=O)O2    		 [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
    536
    0GA
    CHEMBL4171648
    ZINC000095920611    		 9 C11 H10 O6 InChI=1S/C11H10O6/c1-2-7(
    11(15)16)17-8-5-3-4-6(9(8
    )12)10(13)14/h2-5,12H,1H3
    ,(H,13,14)(H,15,16)/b7-2-;
    MPHSNGOSXHODDD-UQCOIBPSSA-N    		 CC=C(Oc1cccc(C(O)=O)c1O)C(O)=O; CC=C(C(=
    O)O)Oc1cccc(c1O)C(=O)O; C/C=C(/C(=O)O)\O
    c1cccc(c1O)C(=O)O; C/C=C(Oc1cccc(C(O)=O)
    c1O)/C(O)=O; O=C(O)c1cccc(O/C(C(=O)O)=C\
    C)c1O    		 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid
    537
    0GD
    ZINC000263621277    		 4 C21 H22 F N3 InChI=1S/C21H22FN3/c1-15-
    11-20(25-21(23)12-15)18-7
    -5-17(6-8-18)14-24-10-9-1
    6-3-2-4-19(22)13-16/h2-8,
    11-13,24H,9-10,14H2,1H3,(
    H2,23,25);
    YIRCIVHQWVHKOD-UHFFFAOYSA-N    		 Cc1cc(N)nc(c1)c2ccc(CNCCc3cccc(F)c3)cc2;
    Fc1cccc(c1)CCNCc3ccc(c2nc(N)cc(c2)C)cc3
    ; Cc1cc(nc(c1)N)c2ccc(cc2)CNCCc3cccc(c3)
    F    		 6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-methylpyridin-2-amine
    538
    0GE    		 3 C26 H38 Cl N7 O7 S InChI=1S/C26H38ClN7O7S/c1
    -34(2)20-9-3-7-17-16(20)6
    -4-10-22(17)42(40,41)33-1
    9(11-12-24(37)38)25(39)31
    -15-23(36)32-18(21(35)14-
    27)8-5-13-30-26(28)29/h3-
    4,6-7,9-10,18-19,21,33,35
    H,5,8,11-15H2,1-2H3,(H,31
    ,39)(H,32,36)(H,37,38)(H4
    ,28,29,30)/t18-,19-,21+/m
    0/s1;
    AKFRXQNHCCSRJN-IRFCIJBXSA-N    		 ClCC(O)C(NC(=O)CNC(=O)C(NS(=O)(=O)c2cccc
    1c(cccc12)N(C)C)CCC(=O)O)CCCNC(=[N@H])N;
    [H]/N=C(\\N)/NCCCC(C(CCl)O)NC(=O)CNC(=O
    )C(CCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)
    C; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H]
    (CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N
    )[C@H](O)CCl; CN(C)c1cccc2c1cccc2[S](=O)
    (=O)N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCC
    NC(N)=N)[CH](O)CCl; CN(C)c1cccc2c1cccc2S
    (=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC
    (=N)N)C(CCl)O    		 N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide;
    1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form
    539
    0GF
    ZINC000000403510    		 0 C8 H7 Br O2 InChI=1S/C8H7BrO2/c1-5-4-
    6(8(10)11)2-3-7(5)9/h2-4H
    ,1H3,(H,10,11);
    KWVXDZLVCISXIB-UHFFFAOYSA-N    		 Cc1cc(ccc1Br)C(=O)O; Brc1ccc(C(=O)O)cc1C
    ; Cc1cc(ccc1Br)C(O)=O    		 4-bromo-3-methylbenzoic acid
    540
    0GG
    ZINC000098207807    		 0 C12 H16 N2 O5 InChI=1S/C12H16N2O5/c1-19
    -10-4-7(2-3-9(10)15)5-11(
    16)14-6-8(13)12(17)18/h2-
    4,8,15H,5-6,13H2,1H3,(H,1
    4,16)(H,17,18)/t8-/m1/s1;
    MDFLYKRAUFGSSB-MRVPVSSYSA-N    		 COc1cc(ccc1O)CC(=O)NC[C@H](C(=O)O)N; COc
    1cc(CC(=O)NC[CH](N)C(O)=O)ccc1O; COc1cc(
    CC(=O)NC[C@@H](N)C(O)=O)ccc1O; COc1cc(cc
    c1O)CC(=O)NCC(C(=O)O)N; O=C(O)C(N)CNC(=O
    )Cc1cc(OC)c(O)cc1    		 3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine
    541
    0GH
    CHEMBL2179132
    ZINC000068208822    		 4 C35 H47 N5 O6 S InChI=1S/C35H47N5O6S/c1-2
    3(2)21-37-35(44)32(25(4)4
    1)36-22-30(17-26-13-9-7-1
    0-14-26)39-34(43)29-18-28
    (19-31(20-29)40(5)47(6,45
    )46)33(42)38-24(3)27-15-1
    1-8-12-16-27/h7-16,18-20,
    23-25,30,32,36,41H,17,21-
    22H2,1-6H3,(H,37,44)(H,38
    ,42)(H,39,43)/t24-,25-,30
    +,32+/m1/s1;
    UZFAOTIMARRSKT-TYUOOWEOSA-N    		 C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=
    O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H](
    [C@@H](C)O)C(=O)NCC(C)C; CC(C)CNC(=O)[C@
    @H](NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C
    (=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[
    C@@H](C)O; CC(C)CNC(=O)[CH](NC[CH](Cc1cc
    ccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccc
    cc3)N(C)[S](C)(=O)=O)[CH](C)O; CC(C)CNC(
    =O)C(C(C)O)NCC(Cc1ccccc1)NC(=O)c2cc(cc(c
    2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccccc3; O=S
    (=O)(N(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)CNC(
    C(=O)NCC(C)C)C(O)C)C(=O)NC(c3ccccc3)C)C)
    C    		 N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
    542
    0GI
    CHEMBL3393955
    ZINC000299871238    		 4 C16 H18 N2 O6 InChI=1S/C16H18N2O6/c1-8(
    2)5-9-6-11-10(3-4-13(19)2
    0)15(16(21)22)17-14(11)12
    (7-9)18(23)24/h6-8,17H,3-
    5H2,1-2H3,(H,19,20)(H,21,
    22);
    YDOJXMQPAVTJEP-UHFFFAOYSA-N    		 CC(C)Cc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C
    (=O)O)CCC(=O)O; CC(C)Cc1cc2c(CCC(O)=O)c(
    [nH]c2c(c1)[N+]([O-])=O)C(O)=O    		 3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
    543
    0GJ    		 39 C14 H28 Cl N6 O5 InChI=1S/C14H27ClN6O5/c15
    -6-10(22)9(2-1-5-19-14(17
    )18)21-11(23)7-20-13(26)8
    (16)3-4-12(24)25/h8-10,22
    H,1-7,16H2,(H,20,26)(H,21
    ,23)(H,24,25)(H4,17,18,19
    )/p+1/t8-,9-,10+/m0/s1;
    XELWNHKFCNMWQO-LPEHRKFASA-O    		 N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N
    )=[NH2+])[CH](O)CCl; N[C@@H](CCC(O)=O)C(
    =O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](
    O)CCl; O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C
    NC(=O)C(N)CCC(=O)O; C(CC(C(CCl)O)NC(=O)C
    NC(=O)C(CCC(=O)O)N)CNC(=[NH2+])N; C(C[C@
    @H]([C@@H](CCl)O)NC(=O)CNC(=O)[C@H](CCC(
    =O)O)N)CNC(=[NH2+])N    		 L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide
    544
    0GM
    ZINC000098207809    		 2 C51 H61 N5 O6 InChI=1S/C51H61N5O6/c1-32
    (2)24-44-46(57)29-48(59)5
    4-45(25-33(3)4)50(61)53-3
    1-35-13-9-12-34(26-35)30-
    52-47(58)23-22-43(51(62)5
    6-44)55-49(60)40(27-38-18
    -10-16-36-14-5-7-20-41(36
    )38)28-39-19-11-17-37-15-
    6-8-21-42(37)39/h5-21,26,
    32-33,40,43-46,57H,22-25,
    27-31H2,1-4H3,(H,52,58)(H
    ,53,61)(H,54,59)(H,55,60)
    (H,56,62)/t43-,44-,45-,46
    -/m0/s1;
    KFCMUWOMPCWWCH-AXYJRABVSA-N    		 O=C6NC(C(O)CC(=O)NC(C(=O)NCc1cccc(c1)CNC
    (=O)CCC6NC(=O)C(Cc3c2ccccc2ccc3)Cc5c4ccc
    cc4ccc5)CC(C)C)CC(C)C; CC(C)CC1C(CC(=O)N
    C(C(=O)NCc2cccc(c2)CNC(=O)CCC(C(=O)N1)NC
    (=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)CC
    (C)C)O; CC(C)C[CH]1NC(=O)[CH](CCC(=O)NCc
    2cccc(CNC(=O)[CH](CC(C)C)NC(=O)C[CH]1O)c
    2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc5
    6; CC(C)C[C@H]1[C@H](CC(=O)N[C@H](C(=O)N
    Cc2cccc(c2)CNC(=O)CC[C@@H](C(=O)N1)NC(=O
    )C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)CC(C)
    C)O; CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)NCc
    2cccc(CNC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]1
    O)c2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccc
    cc56    		 N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide;
    CP-129,541
    545
    0GO
    CHEMBL2047887
    ZINC000084671088    		 1 C33 H48 N4 O3 InChI=1S/C33H48N4O3/c1-5-
    17-36-18-10-15-33(36)16-1
    9-37(32(33)40)25(4)31(39)
    35-29(21-26-11-7-6-8-12-2
    6)30(38)23-34-22-27-13-9-
    14-28(20-27)24(2)3/h6-9,1
    1-14,20,24-25,29-30,34,38
    H,5,10,15-19,21-23H2,1-4H
    3,(H,35,39)/t25-,29-,30+,
    33-/m0/s1;
    MOXAMLWWFJKUEH-XGZLTPBASA-N    		 O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(c2)C(C)C)
    C(N4C(=O)C3(N(CCC3)CCC)CC4)C; CCCN1CCC[C
    @@]12CCN(C2=O)[C@@H](C)C(=O)N[C@@H](Cc3c
    cccc3)[C@@H](CNCc4cccc(c4)C(C)C)O; CCCN1
    CCC[C]12CCN([CH](C)C(=O)N[CH](Cc3ccccc3)
    [CH](O)CNCc4cccc(c4)C(C)C)C2=O; CCCN1CCC
    C12CCN(C2=O)C(C)C(=O)NC(Cc3ccccc3)C(CNCc
    4cccc(c4)C(C)C)O; CCCN1CCC[C@@]12CCN([C@
    @H](C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC
    c4cccc(c4)C(C)C)C2=O    		 (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide
    546
    0GQ
    CHEMBL1190050
    ZINC000095539825    		 1 C41 H64 N10 O6 InChI=1S/C41H64N10O6/c1-4
    -26(2)37(40(56)46-25-30-2
    4-45-27(3)47-38(30)43)50-
    36(54)23-34(52)32(21-28-1
    1-7-5-8-12-28)48-35(53)15
    -18-44-39(55)33(22-29-13-
    9-6-10-14-29)49-41(57)51-
    19-16-31(42)17-20-51/h6,9
    -10,13-14,24,26,28,31-34,
    37,52H,4-5,7-8,11-12,15-2
    3,25,42H2,1-3H3,(H,44,55)
    (H,46,56)(H,48,53)(H,49,5
    7)(H,50,54)(H2,43,45,47)/
    t26-,32-,33-,34-,37-/m0/s
    1;
    HZSPXNCSLJOMIF-NQKKVWJDSA-N    		 CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1
    CCCCC1)NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(
    =O)N3CC[C@@H](N)CC3)C(=O)NCc4cnc(C)nc4N;
    CCC(C)C(C(=O)NCc1cnc(nc1N)C)NC(=O)CC(C(
    CC2CCCCC2)NC(=O)CCNC(=O)C(Cc3ccccc3)NC(=
    O)N4CCC(CC4)N)O; CC[C@H](C)[C@@H](C(=O)N
    Cc1cnc(nc1N)C)NC(=O)C[C@@H]([C@H](CC2CCC
    CC2)NC(=O)CCNC(=O)[C@H](Cc3ccccc3)NC(=O)
    N4CCC(CC4)N)O; CC[CH](C)[CH](NC(=O)C[CH]
    (O)[CH](CC1CCCCC1)NC(=O)CCNC(=O)[CH](Cc2
    ccccc2)NC(=O)N3CC[CH](N)CC3)C(=O)NCc4cnc
    (C)nc4N; O=C(NC(C(=O)NCCC(=O)NC(CC1CCCCC
    1)C(O)CC(=O)NC(C(=O)NCc2cnc(nc2N)C)C(C)C
    C)Cc3ccccc3)N4CCC(N)CC4    		 4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin-5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S)-1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazahexadec-1-yl}piperidine-1-carboxamide
    547
    0GR    		 1 C22 H25 N3 O5 InChI=1S/C22H25N3O5/c1-13
    (2)10-17(24-21(27)19-8-5-
    9-30-19)20(26)25-18(22(28
    )29)11-14-12-23-16-7-4-3-
    6-15(14)16/h3-9,12-13,17-
    18,23H,10-11H2,1-2H3,(H,2
    4,27)(H,25,26)(H,28,29)/t
    17-,18-/m0/s1;
    ULCATSBNAQXWKO-ROUUACIJSA-N    		 CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](C
    c2c[nH]c3ccccc23)C(O)=O; O=C(NC(C(=O)NC(
    C(=O)O)Cc2c1ccccc1nc2)CC(C)C)c3occc3; CC
    (C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)N
    C(=O)c3ccco3; CC(C)C[C@@H](C(=O)N[C@@H](
    Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3;
    CC(C)C[CH](NC(=O)c1occc1)C(=O)N[CH](Cc2c
    [nH]c3ccccc23)C(O)=O    		 N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan
    548
    0GS
    CHEMBL2047891
    ZINC000084669505    		 1 C21 H24 Br F3 N2 O3 S InChI=1S/C21H24BrF3N2O3S/
    c1-21(24,25)15-4-2-3-12(6
    -15)9-27-18-11-31(29,30)1
    0-14(20(18)28)5-13-7-16(2
    2)19(26)17(23)8-13/h2-4,6
    -8,14,18,20,27-28H,5,9-11
    ,26H2,1H3/t14-,18+,20+/m1
    /s1;
    QBRKIXCNLLQOPH-WNYOCNMUSA-N    		 CC(F)(F)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](
    Cc3cc(F)c(N)c(Br)c3)[CH]2O)c1; CC(F)(F)c
    1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(
    F)c(N)c(Br)c3)[C@@H]2O)c1; O=S2(=O)CC(C(
    O)C(NCc1cccc(c1)C(F)(F)C)C2)Cc3cc(F)c(N)
    c(Br)c3; CC(c1cccc(c1)CNC2CS(=O)(=O)CC(C
    2O)Cc3cc(c(c(c3)Br)N)F)(F)F; CC(c1cccc(c
    1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3c
    c(c(c(c3)Br)N)F)(F)F    		 (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
    549
    0GT
    CHEMBL2047898
    ZINC000084653228    		 4 C27 H34 F2 N2 O3 S InChI=1S/C27H34F2N2O3S/c1
    -27(2,3)21-6-4-5-18(10-21
    )13-30-24-16-35(33,34)15-
    20(26(24)32)9-17-7-8-23-2
    2(11-17)19(14-31-23)12-25
    (28)29/h4-8,10-11,14,20,2
    4-26,30-32H,9,12-13,15-16
    H2,1-3H3/t20-,24+,26+/m1/
    s1;
    OOZZVYSXZBAROL-PSUQPPDWSA-N    		 CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)C
    c3ccc4c(c3)c(c[nH]4)CC(F)F; CC(C)(C)c1cc
    cc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3ccc4[n
    H]cc(CC(F)F)c4c3)[C@@H]2O)c1; CC(C)(C)c1
    cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3ccc4[nH
    ]cc(CC(F)F)c4c3)[CH]2O)c1; O=S2(=O)CC(C(
    O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc4ccc3ncc(c
    3c4)CC(F)F; CC(C)(C)c1cccc(c1)CN[C@H]2CS
    (=O)(=O)C[C@H]([C@@H]2O)Cc3ccc4c(c3)c(c[
    nH]4)CC(F)F    		 (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
    550
    0GU
    CHEMBL2047901
    ZINC000084654025    		 1 C30 H39 F3 N2 O3 S InChI=1S/C30H39F3N2O3S/c1
    -28(2,3)22-6-4-5-19(12-22
    )15-34-25-17-39(37,38)16-
    21(27(25)36)11-20-13-23-2
    6(24(31)14-20)35-18-29(23
    )7-9-30(32,33)10-8-29/h4-
    6,12-14,21,25,27,34-36H,7
    -11,15-18H2,1-3H3/t21-,25
    +,27+/m1/s1;
    YSVPVGYQIWTLEZ-UDZXTKBFSA-N    		 CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@
    H]([C@@H]2O)Cc3cc4c(c(c3)F)NCC45CCC(CC5)
    (F)F; O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(
    C)C)C2)Cc5cc3c(NCC34CCC(F)(F)CC4)c(F)c5;
    CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)
    Cc3cc4c(c(c3)F)NCC45CCC(CC5)(F)F; CC(C)(
    C)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3cc(
    F)c4NCC5(CCC(F)(F)CC5)c4c3)[CH]2O)c1; CC
    (C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H]
    (Cc3cc(F)c4NCC5(CCC(F)(F)CC5)c4c3)[C@@H]
    2O)c1    		 (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
    551
    0GV
    CHEMBL1278177
    ZINC000005758789    		 3 C27 H44 O2 InChI=1S/C27H44O2/c1-17(2
    )7-6-8-18(3)21-9-10-22-25
    -23(12-14-27(21,22)5)26(4
    )13-11-20(28)15-19(26)16-
    24(25)29/h16-18,20-23,25,
    28H,6-15H2,1-5H3/t18-,20+
    ,21-,22+,23+,25+,26+,27-/
    m1/s1;
    YIKKMWSQVKJCOP-ABXCMAEBSA-N    		 CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(C
    CC(C4)O)C)C; C[C@H](CCCC(C)C)[C@H]1CC[C@
    @H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3
    (CC[C@@H](C4)O)C)C; O=C1C=C4C(C3C1C2C(C(
    C(C)CCCC(C)C)CC2)(C)CC3)(CCC(O)C4)C; CC(
    C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](CC[C]1
    2C)[C]4(C)CC[CH](O)CC4=CC3=O; CC(C)CCC[C
    @@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]1
    2C)[C@@]4(C)CC[C@H](O)CC4=CC3=O    		 (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one;
    7-ketocholesterol
    552
    0GW
    CHEMBL5073944    		 1 C13 H12 N4 O2 InChI=1S/C13H12N4O2/c1-2-
    19-12-9-6-4-3-5-8(9)7-10(
    14-12)11-15-13(18)17-16-1
    1/h3-7H,2H2,1H3,(H2,15,16
    ,17,18);
    RHTTUBBYQVKYBV-UHFFFAOYSA-N    		 CCOc1nc(cc2ccccc12)C3=NNC(=O)N3; CCOc1c2
    ccccc2cc(n1)C3=NNC(=O)N3; CCOc1nc(cc2ccc
    cc12)C=1NC(=O)NN=1    		 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
    553
    0GX
    ZINC000263621066    		 8 C23 H28 Br F N2 O2 S InChI=1S/C23H28BrFN2O2S/c
    1-3-8-29-23-20(24)13(2)21
    (30-23)22(28)27-16-5-6-17
    (27)11-15(10-16)18-9-14(1
    2-26)4-7-19(18)25/h4,7,9,
    15-17H,3,5-6,8,10-12,26H2
    ,1-2H3/t15-,16-,17+;
    SZKGHXMOYDKXPX-OSYLJGHBSA-N    		 Fc1ccc(cc1C3CC4N(C(=O)c2sc(OCCC)c(Br)c2C
    )C(C3)CC4)CN; CCCOc1c(c(c(s1)C(=O)N2[C@@
    H]3CC[C@H]2CC(C3)c4cc(ccc4F)CN)C)Br; CCC
    Oc1sc(c(C)c1Br)C(=O)N2[CH]3CC[CH]2CC(C3)
    c4cc(CN)ccc4F; CCCOc1c(c(c(s1)C(=O)N2C3C
    CC2CC(C3)c4cc(ccc4F)CN)C)Br; CCCOc1sc(c(
    C)c1Br)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(
    CN)ccc4F    		 {(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
    554
    0GY
    ZINC000100085022    		 3 C7 H6 O7 InChI=1S/C7H6O7/c8-4(7(13
    )14)1-3(6(11)12)2-5(9)10/
    h1-2,8H,(H,9,10)(H,11,12)
    (H,13,14)/b3-2+,4-1-;
    QWLUKZXOQAQUFQ-NAOWAUKJSA-N    		 O=C(O)C(\O)=C\C(\C(=O)O)=C/C(=O)O; C(=C(
    C=C(C(=O)O)O)C(=O)O)C(=O)O; OC(=O)C=C(C=
    C(O)C(O)=O)C(O)=O; OC(=O)\C=C(/C=C(O)/C(
    O)=O)C(O)=O; C(=C(\C=C(\C(=O)O)/O)/C(=O)
    O)\C(=O)O    		 (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
    555
    0GZ    		 2 C7 H4 O6 InChI=1S/C7H4O6/c8-5-2-3(
    6(9)10)1-4(13-5)7(11)12/h
    1-2H,(H,9,10)(H,11,12);
    VRMXCPVFSJVVCA-UHFFFAOYSA-N    		 O=C1OC(=CC(C(=O)O)=C1)C(=O)O; C1=C(C=C(O
    C1=O)C(=O)O)C(=O)O; OC(=O)C1=CC(=CC(=O)O
    1)C(O)=O    		 2-oxo-2H-pyran-4,6-dicarboxylic acid
    556
    0H0    		 1 C15 H27 N O9 InChI=1S/C15H27NO9/c1-3-4
    -5-24-15(14(22)23)6-9(19)
    11(16-8(2)18)13(25-15)12(
    21)10(20)7-17/h9-13,17,19
    -21H,3-7H2,1-2H3,(H,16,18
    )(H,22,23)/t9-,10+,11+,12
    +,13+,15+/m0/s1;
    HDYHZAZYSDVKLZ-FSTWUICMSA-N    		 CCCCO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@
    H](O1)[C@H](O)[C@H](O)CO)C(O)=O; CCCCO[C
    @@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@
    H](CO)O)O)NC(=O)C)O)C(=O)O; CCCCO[C]1(C[
    CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O
    )CO)C(O)=O; CCCCOC1(CC(C(C(O1)C(C(CO)O)O
    )NC(=O)C)O)C(=O)O    		 Carbohydrate component from a pentavalent N-acetylneuraminic acid conjugate;
    (1R,2R)-1-[(2R,3R,4S,6R)-6-[bis(oxidanyl)methyl]-3-(1-hydroxyethylamino)-4-oxidanyl-6-propoxy-oxan-2-yl]propane-1,2,3-triol;
    (2R,4S,5R,6R)-5-acetamido-2-butoxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
    557
    0H1
    CHEMBL5190609    		 4 C18 H17 N3 O7 S2 InChI=1S/C18H17N3O7S2/c1-
    2-10-8-12-11(17(18(23)24)
    19-16(12)13(9-10)21(25)26
    )5-6-14(22)20-30(27,28)15
    -4-3-7-29-15/h3-4,7-9,19H
    ,2,5-6H2,1H3,(H,20,22)(H,
    23,24);
    WVTLJZSEUIFTKG-UHFFFAOYSA-N    		 CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([n
    H]c2c(c1)[N+]([O-])=O)C(O)=O; CCc1cc2c(c
    ([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)N
    S(=O)(=O)c3cccs3    		 5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid
    558
    0H2    		 1 C20 H19 N3 O2 Ru S4 InChI=1S/C13H7N2O2.C6H12S
    3.CNS.Ru/c16-12-9-5-4-8(7
    -10(9)13(17)15-12)11-3-1-
    2-6-14-11;1-2-8-5-6-9-4-3
    -7-1;2-1-3;/h1-3,5-7H,(H,
    15,16,17);1-6H2;;/q;;-1;+
    1;
    QCJZVWXEKKIDLD-UHFFFAOYSA-N    		 O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[Ru]576(/N
    =C=S)S4CCS6CCS5CC4; c1c2c(cc3c1C4=[N]([R
    u]356([S]7CC[S]5CC[S]6CC7)N=C=S)C=CC=C4)
    C(=O)NC2=O; O=C1NC(=O)c2cc3c([Ru]|4|5(|S
    6CCS|4CCS|5CC6)(N=C=S)|n7ccccc37)cc12    		 [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
    559
    0H3
    CHEMBL1916290
    ZINC000073160631    		 1 C23 H31 N5 O4 InChI=1S/C23H31N5O4/c1-5-
    10-31-12-9-28-20-13-19(17
    -6-7-21(30-4)26-14-17)25-
    15-18(20)22(27-23(28)29)2
    4-8-11-32-16(2)3/h6-7,13-
    16H,5,8-12H2,1-4H3,(H,24,
    27,29);
    WVANLBXFBJNOKP-UHFFFAOYSA-N    		 CCCOCCN1C(=O)N=C(NCCOC(C)C)c2cnc(cc12)c3
    ccc(OC)nc3; CCCOCCN1c2cc(ncc2C(=NC1=O)NC
    COC(C)C)c3ccc(nc3)OC; O=C2N=C(c1cnc(cc1N
    2CCOCCC)c3ccc(OC)nc3)NCCOC(C)C    		 7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one
    560
    0H4
    ZINC000095921148    		 1 C20 H22 F3 N3 O2 InChI=1S/C20H22F3N3O2/c1-
    13-6-7-17(24-12-13)25-19(
    28)16(10-14-4-2-3-5-14)26
    -9-8-15(11-18(26)27)20(21
    ,22)23/h6-9,11-12,14,16H,
    2-5,10H2,1H3,(H,24,25,28)
    /t16-/m0/s1;
    QRULBTPYHROTAY-INIZCTEOSA-N    		 Cc1ccc(nc1)NC(=O)C(CC2CCCC2)N3C=CC(=CC3=
    O)C(F)(F)F; Cc1ccc(NC(=O)[C@H](CC2CCCC2)
    N3C=CC(=CC3=O)C(F)(F)F)nc1; Cc1ccc(nc1)N
    C(=O)[C@H](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F
    )F; Cc1ccc(NC(=O)[CH](CC2CCCC2)N3C=CC(=C
    C3=O)C(F)(F)F)nc1; FC(F)(F)C=1C=CN(C(=O)
    C=1)C(C(=O)Nc2ncc(cc2)C)CC3CCCC3    		 (2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide
    561
    0H5
    ZINC000095921435    		 1 C13 H13 N5 O InChI=1S/C13H13N5O/c1-18-
    6-5-12(17-18)16-13-10-7-9
    (19-2)3-4-11(10)14-8-15-1
    3/h3-8H,1-2H3,(H,14,15,16
    ,17);
    BXVGMIRCZUTGFD-UHFFFAOYSA-N    		 COc1ccc2ncnc(Nc3ccn(C)n3)c2c1; Cn1ccc(n1
    )Nc2c3cc(ccc3ncn2)OC; n2c(Nc1nn(cc1)C)c3
    cc(OC)ccc3nc2    		 6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
    562
    0H6
    CHEMBL2165620
    DB11765
    ZINC000068250431    		 1 C18 H19 F3 N4 O3 InChI=1S/C18H19F3N4O3/c19
    -18(20,21)14-9-25(10-23-1
    4)13(7-11-3-1-2-4-11)16(2
    6)24-15-6-5-12(8-22-15)17
    (27)28/h5-6,8-11,13H,1-4,
    7H2,(H,27,28)(H,22,24,26)
    /t13-/m0/s1;
    GKMLFBRLRVQVJO-ZDUSSCGKSA-N    		 O=C(O)c1ccc(nc1)NC(=O)C(n2cc(nc2)C(F)(F)
    F)CC3CCCC3; c1cc(ncc1C(=O)O)NC(=O)[C@H](
    CC2CCCC2)n3cc(nc3)C(F)(F)F; c1cc(ncc1C(=
    O)O)NC(=O)C(CC2CCCC2)n3cc(nc3)C(F)(F)F;
    OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n3cnc(c
    3)C(F)(F)F)nc1; OC(=O)c1ccc(NC(=O)[CH](C
    C2CCCC2)n3cnc(c3)C(F)(F)F)nc1    		 6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid
    563
    0H7
    ZINC000000920374    		 2 C16 H17 Cl2 N O S2 InChI=1S/C16H17Cl2NOS2/c1
    7-14-3-1-12(21-14)16(20,1
    3-2-4-15(18)22-13)11-9-19
    -7-5-10(11)6-8-19/h1-4,10
    -11,20H,5-9H2/t11-/m0/s1;
    ZDHSJVXBNDEQSR-NSHDSACASA-N    		 c1cc(sc1C(c2ccc(s2)Cl)(C3CN4CCC3CC4)O)Cl
    ; c1cc(sc1C(c2ccc(s2)Cl)([C@H]3CN4CCC3CC
    4)O)Cl; OC([CH]1CN2CCC1CC2)(c3sc(Cl)cc3)
    c4sc(Cl)cc4; OC([C@H]1CN2CCC1CC2)(c3sc(C
    l)cc3)c4sc(Cl)cc4; Clc1sc(cc1)C(O)(c2sc(
    Cl)cc2)C4C3CCN(CC3)C4    		 (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
    564
    0H8
    ZINC000031976560    		 1 C19 H35 N4 O8 P InChI=1S/C19H35N4O8P/c1-1
    2(2)17(21-14(24)8-9-16(25
    )26)19(28)23-11-5-6-13(23
    )18(27)22-15(32(29,30)31)
    7-3-4-10-20/h12-13,15,17H
    ,3-11,20H2,1-2H3,(H,21,24
    )(H,22,27)(H,25,26)(H2,29
    ,30,31)/t13-,15+,17-/m0/s
    1;
    POVVCGMAFFRCCC-LXZKKBNFSA-N    		 CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H
    ]1C(=O)N[C@@H](CCCCN)[P](O)(O)=O; O=C(NC
    (CCCCN)P(=O)(O)O)C1N(C(=O)C(NC(=O)CCC(=O
    )O)C(C)C)CCC1; CC(C)C(C(=O)N1CCCC1C(=O)N
    C(CCCCN)P(=O)(O)O)NC(=O)CCC(=O)O; CC(C)[
    C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN
    )P(=O)(O)O)NC(=O)CCC(=O)O; CC(C)[CH](NC(
    =O)CCC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](CC
    CCN)[P](O)(O)=O    		 N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide
    565
    0H9
    ZINC000083374114    		 1 C10 H15 N O4 S InChI=1S/C10H15NO4S/c1-15
    -10-4-2-9(3-5-10)8-11-6-7
    -16(12,13)14/h2-5,11H,6-8
    H2,1H3,(H,12,13,14);
    AYTRHBSMOPVTHD-UHFFFAOYSA-N    		 COc1ccc(cc1)CNCCS(=O)(=O)O; COc1ccc(CNCC
    [S](O)(=O)=O)cc1; O=S(=O)(O)CCNCc1ccc(OC
    )cc1    		 2-[(4-methoxybenzyl)amino]ethanesulfonic acid
    566
    0HD
    CHEMBL2023154
    ZINC000084635312    		 4 C16 H16 N4 O InChI=1S/C16H16N4O/c21-16
    (17-9-8-12-4-2-1-3-5-12)1
    9-14-6-7-15-13(10-14)11-1
    8-20-15/h1-7,10-11H,8-9H2
    ,(H,18,20)(H2,17,19,21);
    XEZOXLSEWZHMQY-UHFFFAOYSA-N    		 O=C(NCCc1ccccc1)Nc2cc3c(cc2)nnc3; c1ccc(
    cc1)CCNC(=O)Nc2ccc3c(c2)cn[nH]3; O=C(NCC
    c1ccccc1)Nc2ccc3[nH]ncc3c2    		 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea
    567
    0HG    		 4 C17 H23 Br N3 O6 S InChI=1S/C17H22BrN3O6S/c1
    8-11-3-1-10(2-4-11)8-28-9
    -13(16(25)20-7-15(23)24)2
    1-14(22)6-5-12(19)17(26)2
    7/h1-4,12-13H,5-9,19H2,(H
    ,20,25)(H,21,22)(H,23,24)
    (H,26,27)/p+1/t12-,13-/m0
    /s1;
    HMNYAPVDRLKBJH-STQMWFEESA-O    		 Brc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC
    (C(=O)O)[NH3+]; [NH3+][CH](CCC(=O)N[CH](
    CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O; [N
    H3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc
    1)C(=O)NCC(O)=O)C(O)=O; c1cc(ccc1CSCC(C(
    =O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+])Br;
    c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)C
    C[C@@H](C(=O)O)[NH3+])Br    		 N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine;
    S-(p-bromobenzyl)-glutathione
    568
    0HH    		 2 C19 H35 N3 O6 S InChI=1S/C19H35N3O6S/c1-2
    -3-4-5-6-7-8-11-29-13-15(
    18(26)21-12-17(24)25)22-1
    6(23)10-9-14(20)19(27)28/
    h14-15H,2-13,20H2,1H3,(H,
    21,26)(H,22,23)(H,24,25)(
    H,27,28)/t14-,15-/m0/s1;
    LUOWFOMONLCPJP-GJZGRUSLSA-N    		 CCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)
    C(=O)NCC(O)=O; CCCCCCCCCSC[C@@H](C(=O)NC
    C(=O)O)NC(=O)CC[C@@H](C(=O)O)N; CCCCCCCC
    CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N; O
    =C(NC(C(=O)NCC(=O)O)CSCCCCCCCCC)CCC(C(=O
    )O)N; CCCCCCCCCSC[CH](NC(=O)CC[CH](N)C(O
    )=O)C(=O)NCC(O)=O    		 L-gamma-glutamyl-S-nonyl-L-cysteinylglycine
    569
    0HJ    		 2 C62 H118 O13 InChI=1S/C62H118O13/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-17-20-23-26-29-32-35-39
    -43-50(60(71)72-47-53-55(
    66)57(68)59(70)62(74-53)7
    5-61-58(69)56(67)54(65)52
    (46-63)73-61)51(64)44-40-
    36-33-30-27-24-21-18-19-2
    2-25-28-31-34-38-42-49-45
    -48(49)41-37-8-6-4-2/h48-
    59,61-70H,3-47H2,1-2H3/t4
    8-,49-,50+,51+,52-,53-,54
    -,55-,56+,57+,58-,59-,61-
    ,62-/m1/s1;
    UXMPVSBQNLANCZ-LXOPDUSLSA-N    		 CCCCCCC1CC1CCCCCCCCCCCCCCCCCC(O)C(CCCCCC
    CCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O
    )C(O)C2O)C(O)C(O)C1O; CCCCCCCCCCCCCCCCCC
    CCC[C@@H]([C@H](CCCCCCCCCCCCCCCCC[C@@H]1
    C[C@H]1CCCCCC)O)C(=O)OC[C@@H]2[C@H]([C@@
    H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([
    C@@H]([C@H](O3)CO)O)O)O)O)O)O; CCCCCCCCC
    CCCCCCCCCCCC[C@@H]([C@@H](O)CCCCCCCCCCCC
    CCCCC[C@@H]1C[C@H]1CCCCCC)C(=O)OC[C@H]2O
    [C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)
    [C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O; CCCCC
    CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1C
    C1CCCCCC)O)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(
    C(O3)CO)O)O)O)O)O)O; CCCCCCCCCCCCCCCCCCC
    CC[CH]([CH](O)CCCCCCCCCCCCCCCCC[CH]1C[CH
    ]1CCCCCC)C(=O)OC[CH]2O[CH](O[CH]3O[CH](C
    O)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH
    ]2O    		 6-O-[(2S)-2-{(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl}tricosanoyl]-alpha-D-glucopyranosyl alpha-D-glucopyranoside
    570
    0HK
    CHEMBL1900528
    DB01409
    ZINC000100008319    		 11 C19 H22 N O4 S2 InChI=1S/C19H22NO4S2/c1-2
    0(2)12-9-11(10-13(20)17-1
    6(12)24-17)23-18(21)19(22
    ,14-5-3-7-25-14)15-6-4-8-
    26-15/h3-8,11-13,16-17,22
    H,9-10H2,1-2H3/q+1/t11-,1
    2-,13+,16-,17+;
    LERNTVKEWCAPOY-DZZGSBJMSA-N    		 C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(c4cccs4)(c
    5cccs5)O)C; C[N+]1([C@@H]2CC(C[C@H]1[C@H
    ]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C
    ; O=C(OC3CC1[N+](C)(C)C(C2OC12)C3)C(O)(c
    4sccc4)c5sccc5; C[N+]1(C)[C@@H]2CC(C[C@H
    ]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4sccc4)c5s
    ccc5; C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]2
    3)OC(=O)C(O)(c4sccc4)c5sccc5    		 (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane;
    Tiotropium
    571
    0HL
    ZINC000098207811    		 1 C26 H26 N4 O4 S3 InChI=1S/C26H26N4O4S3/c1-
    34-21-4-2-19-3-5-22(12-20
    (19)11-21)37(32,33)30(14-
    17-7-9-35-15-17)23-6-8-29
    (26(23)31)13-18-10-24(25(
    27)28)36-16-18/h2-5,7,9-1
    2,15-16,23H,6,8,13-14H2,1
    H3,(H3,27,28)/t23-/m1/s1;
    GWOFKCKOEZWDOK-HSZRJFAPSA-N    		 COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)
    [CH]4CCN(Cc5csc(c5)C(N)=N)C4=O; O=S(=O)(
    c2cc1cc(OC)ccc1cc2)N(Cc3ccsc3)C4C(=O)N(C
    C4)Cc5cc(sc5)C(=[N@H])N; COc1ccc2ccc(cc2
    c1)S(=O)(=O)N(Cc3ccsc3)C4CCN(C4=O)Cc5cc(
    sc5)C(=N)N; [H]/N=C(\c1cc(cs1)CN2CC[C@H]
    (C2=O)N(Cc3ccsc3)S(=O)(=O)c4ccc5ccc(cc5c
    4)OC)/N; COc1ccc2ccc(cc2c1)[S](=O)(=O)N(
    Cc3cscc3)[C@@H]4CCN(Cc5csc(c5)C(N)=N)C4=
    O    		 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide
    572
    0HM
    CHEMBL2011841
    ZINC000084615633    		 1 C24 H24 N5 O2 InChI=1S/C24H23N5O2/c25-1
    5-18-8-10-20(11-9-18)27-2
    4(31)23-21(30)7-4-13-29(2
    3)17-22-26-12-14-28(22)16
    -19-5-2-1-3-6-19/h1-14H,1
    5-17,25H2,(H-,27,30,31)/p
    +1;
    DMRCMJXUFJLJKH-UHFFFAOYSA-O    		 c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4c
    cc(cc4)CN)O; NCc1ccc(NC(=O)c2c(O)ccc[n+]
    2Cc3nccn3Cc4ccccc4)cc1; O=C(Nc1ccc(cc1)C
    N)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4    		 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium
    573
    0HN
    CHEMBL573781
    ZINC000000158540    		 4 C8 H6 O4 InChI=1S/C8H6O4/c9-8(10)5
    -1-2-6-7(3-5)12-4-11-6/h1
    -3H,4H2,(H,9,10);
    VDVJGIYXDVPQLP-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)O)OCO2; OC(=O)c1ccc2OCOc2
    c1; O=C(O)c1ccc2OCOc2c1    		 1,3-benzodioxole-5-carboxylic acid;
    benzo[d][1,3]dioxole-5-carboxylic acid
    574
    0HO
    ZINC000000128608    		 2 C7 H4 N2 O2 S InChI=1S/C7H4N2O2S/c10-7(
    11)4-1-2-5-6(3-4)9-12-8-5
    /h1-3H,(H,10,11);
    YHMXJZVGBCACMT-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)O)nsn2; OC(=O)c1ccc2nsnc2
    c1; O=C(O)c1ccc2nsnc2c1    		 2,1,3-benzothiadiazole-5-carboxylic acid
    575
    0HP    		 1 C22 H20 N4 O S InChI=1S/C22H20N4OS/c23-2
    2(24)19-12-17(15-4-2-1-3-
    5-15)20(28-19)13-26-21(27
    )11-14-6-7-16-8-9-25-18(1
    6)10-14/h1-10,12,25H,11,1
    3H2,(H3,23,24)(H,26,27);
    WAEORJJUBJCLDZ-UHFFFAOYSA-N    		 NC(=N)c1sc(CNC(=O)Cc2ccc3cc[nH]c3c2)c(c1
    )c4ccccc4; c1ccc(cc1)c2cc(sc2CNC(=O)Cc3c
    cc4cc[nH]c4c3)C(=N)N; [H]/N=C(/c1cc(c(s1
    )CNC(=O)Cc2ccc3cc[nH]c3c2)c4ccccc4)\N    		 ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2-(1~{H}-indol-6-yl)ethanamide
    576
    0HQ    		 0 C H2 N2 InChI=1S/CH2N2/c1-3-2/h1H
    2;
    YXHKONLOYHBTNS-UHFFFAOYSA-N    		 [N-]=[N+]=C; C=[N+]=[N-] diazomethane;
    DIAZOMETHYL GROUP
    577
    0HT
    ZINC000098207812    		 1 C28 H48 N4 O5 InChI=1S/C28H48N4O5/c1-8-
    19(6)25(27(35)31-22(28(36
    )37-7)15-20-12-10-9-11-13
    -20)32-26(34)24(18(4)5)30
    -16-23(33)21(29)14-17(2)3
    /h9-13,17-19,21-25,30,33H
    ,8,14-16,29H2,1-7H3,(H,31
    ,35)(H,32,34)/t19-,21-,22
    -,23-,24-,25-/m0/s1;
    JAELWYBMQVXTOC-ACUVNOOJSA-N    		 CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[
    C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc
    cc1)C(=O)OC; CC[CH](C)[CH](NC(=O)[CH](NC
    [CH](O)[CH](N)CC(C)C)C(C)C)C(=O)N[CH](Cc
    1ccccc1)C(=O)OC; O=C(OC)C(NC(=O)C(NC(=O)
    C(NCC(O)C(N)CC(C)C)C(C)C)C(C)CC)Cc1ccccc
    1; CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1cccc
    c1)C(=O)OC)NC(=O)[C@H](C(C)C)NC[C@@H]([C
    @H](CC(C)C)N)O; CCC(C)C(C(=O)NC(Cc1ccccc
    1)C(=O)OC)NC(=O)C(C(C)C)NCC(C(CC(C)C)N)O    		 methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate
    578
    0HV
    CHEMBL2023820
    ZINC000084634844    		 4 C17 H12 N2 O4 InChI=1S/C17H12N2O4/c20-1
    7(21)11-4-3-5-12(10-11)18
    -15-8-9-16(19(22)23)14-7-
    2-1-6-13(14)15/h1-10,18H,
    (H,20,21);
    ZLIDMWNTWSBTSM-UHFFFAOYSA-N    		 [O-][N+](=O)c1c3c(c(cc1)Nc2cc(ccc2)C(=O)
    O)cccc3; OC(=O)c1cccc(Nc2ccc(c3ccccc23)[
    N+]([O-])=O)c1; c1ccc2c(c1)c(ccc2[N+](=O
    )[O-])Nc3cccc(c3)C(=O)O    		 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid
    579
    0HW
    ZINC000096347610    		 0 C17 H26 N2 O7 InChI=1S/C17H26N2O7/c1-4-
    9(3)11(15(21)19-8-6-7-10(
    19)16(22)23)18-14(20)12-1
    3(26-12)17(24)25-5-2/h9-1
    3H,4-8H2,1-3H3,(H,18,20)(
    H,22,23)/t9-,10-,11-,12+,
    13+/m0/s1;
    RFNNDNGXWCBNGK-JZRPKSSGSA-N    		 CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)C2C(O2)
    C(=O)OCC; CC[C@H](C)[C@@H](C(=O)N1CCC[C@
    H]1C(=O)O)NC(=O)[C@H]2[C@@H](O2)C(=O)OCC
    ; O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C2O
    C2C(=O)OCC; CCOC(=O)[CH]1O[CH]1C(=O)N[CH
    ]([CH](C)CC)C(=O)N2CCC[CH]2C(O)=O; CCOC(
    =O)[C@@H]1O[C@H]1C(=O)N[C@@H]([C@@H](C)C
    C)C(=O)N2CCC[C@H]2C(O)=O    		 N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline;
    CA030
    580
    0HX
    CHEMBL2170522
    ZINC000095555516    		 1 C13 H21 N O6 InChI=1S/C13H21NO6/c1-4-8
    (5-2)19-13-11(14-7(3)15)9
    (16)6-10(20-13)12(17)18/h
    6,8-9,11,13,16H,4-5H2,1-3
    H3,(H,14,15)(H,17,18)/t9-
    ,11+,13+/m0/s1;
    UUULUCUBSUJBNQ-UFGOTCBOSA-N    		 CCC(CC)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O
    )O)NC(=O)C; CCC(CC)OC1C(C(C=C(O1)C(=O)O)
    O)NC(=O)C; CCC(CC)O[C@@H]1OC(=C[C@H](O)[
    C@H]1NC(C)=O)C(O)=O; CCC(CC)O[CH]1OC(=C[
    CH](O)[CH]1NC(C)=O)C(O)=O    		 pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
    pentan-3-yl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
    pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid;
    pentan-3-yl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid;
    pentan-3-yl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid
    581
    0HY
    ZINC000095920572    		 2 C11 H13 N5 O4 InChI=1S/C11H13N5O4/c1-4(
    3-5(17)20-2)7-8(18)6-9(16
    -15-7)13-11(12)14-10(6)19
    /h4H,3H2,1-2H3,(H4,12,13,
    14,16,18,19)/t4-/m1/s1;
    JEWNFTGWEYCQGA-SCSAIBSYSA-N    		 CC(CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
    ; C[C@H](CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC
    (=N2)N; COC(=O)C[C@@H](C)C1=NNC2=C(C(=O)
    NC(=N2)N)C1=O; O=C(OC)CC(C1=NNC=2N=C(NC(
    =O)C=2C1=O)N)C; COC(=O)C[CH](C)C1=NNC2=C
    (C(=O)NC(=N2)N)C1=O    		 methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate
    582
    0HZ    		 12 C11 H20 N5 O2 InChI=1S/C11H19N5O2/c12-1
    1(13)14-5-1-3-7-10(18)16-
    6-2-4-8(16)9(17)15-7/h7-8
    H,1-6H2,(H,15,17)(H4,12,1
    3,14)/p+1/t7-,8+/m0/s1;
    ZRJHYOXNWCMGMW-JGVFFNPUSA-O    		 O=C1N2C(C(=O)NC1CCCNC(=[NH2+])/N)CCC2; N
    C(=[NH2+])NCCC[C@@H]1NC(=O)[C@H]2CCCN2C1
    =O; NC(=[NH2+])NCCC[CH]1NC(=O)[CH]2CCCN2
    C1=O    		 amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}amino)methaniminium;
    CI-4;
    [cyclo-(l-Arg-d-Pro)]
    583
    0I0    		 1 C37 H31 N3 O7 InChI=1S/C37H31N3O7/c1-20
    -24(35(44)34-27(41)7-4-8-
    28(34)42)14-15-26-31(20)3
    6(45)40(37(46)39(26)2)19-
    30(43)38-17-18-47-29-16-1
    2-23-10-9-21-5-3-6-22-11-
    13-25(29)33(23)32(21)22/h
    3,5-6,9-16,41H,4,7-8,17-1
    9H2,1-2H3,(H,38,43);
    ILZPFWTUTBFOQA-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)NCCOc3c
    cc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)
    O; CN1C(=O)N(CC(=O)NCCOc2ccc3ccc4cccc5cc
    c2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)C
    CCC7=O    		 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]-N-(2-pyren-1-yloxyethyl)ethanamide
    584
    0I1
    CHEMBL4558147    		 1 C19 H20 F2 N4 O InChI=1S/C19H20F2N4O/c20-
    15-3-1-13(2-4-15)18-17(9-
    22-12-23-18)24-7-5-14(6-8
    -24)19(26)25-10-16(21)11-
    25/h1-4,9,12,14,16H,5-8,1
    0-11H2;
    UTHXOPCOQREWLE-UHFFFAOYSA-N    		 FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)
    cc4; c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N
    4CC(C4)F)F; FC1CN(C1)C(=O)C1CCN(CC1)c1cn
    cnc1c1ccc(F)cc1    		 (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone
    585
    0I2    		 1 C19 H23 N3 O2 S InChI=1S/C19H23N3O2S/c20-
    18(21)16-11-15(13-5-2-1-3
    -6-13)17(25-16)12-22-19(2
    3)14-7-4-9-24-10-8-14/h1-
    3,5-6,11,14H,4,7-10,12H2,
    (H3,20,21)(H,22,23)/t14-/
    m0/s1;
    PNAIELPBQAVLCK-AWEZNQCLSA-N    		 c1ccc(cc1)c2cc(sc2CNC(=O)C3CCCOCC3)C(=N)
    N; NC(=N)c1sc(CNC(=O)[CH]2CCCOCC2)c(c1)c
    3ccccc3; [H]/N=C(\c1cc(c(s1)CNC(=O)[C@H]
    2CCCOCC2)c3ccccc3)/N; NC(=N)c1sc(CNC(=O)
    [C@H]2CCCOCC2)c(c1)c3ccccc3    		 (4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide
    586
    0I3
    ZINC000238767468    		 1 C25 H32 O5 InChI=1S/C25H32O5/c1-20(2
    )15-6-9-24-12-21(3)10-14-
    18(27)29-13-25(14,24)23(5
    ,19(21)28)11-16(24)22(15,
    4)8-7-17(26)30-20/h7-8,14
    -16H,6,9-13H2,1-5H3/t14-,
    15+,16+,21-,22+,23+,24+,2
    5-/m1/s1;
    UOLOMGXHYRADOZ-HMAPIXHDSA-N    		 CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC[C@@]34C
    [C@@]5(C)C[C@@H]6C(=O)OC[C@@]36[C@@](C)(
    C[C@@H]24)C5=O; CC1(C)OC(=O)C=C[C]2(C)[C
    H]1CC[C]34C[C]5(C)C[CH]6C(=O)OC[C]36[C](
    C)(C[CH]24)C5=O; CC1(C2CCC34CC5(CC6C3(CO
    C6=O)C(C5=O)(CC4C2(C=CC(=O)O1)C)C)C)C; C
    [C@]12C[C@@H]3C(=O)OC[C@]34[C@](C1=O)(C[
    C@@H]5[C@@]4(C2)CC[C@@H]6[C@@]5(C=CC(=O)
    OC6(C)C)C)C    		 Andilesin C
    587
    0I5
    ZINC000025668000    		 1 C22 H32 F N3 O4 InChI=1S/C22H32FN3O4/c1-1
    6(2)14-19(25-22(29)26-10-
    12-30-13-11-26)21(28)24-1
    8(20(27)15-23)9-8-17-6-4-
    3-5-7-17/h3-7,16,18-19H,8
    -15H2,1-2H3,(H,24,28)(H,2
    5,29)/t18-,19-/m0/s1;
    DKMMRKMNRYVVBC-OALUTQOASA-N    		 O=C(NC(C(=O)NC(C(=O)CF)CCc1ccccc1)CC(C)C
    )N2CCOCC2; CC(C)CC(C(=O)NC(CCc1ccccc1)C(
    =O)CF)NC(=O)N2CCOCC2; CC(C)C[CH](NC(=O)N
    1CCOCC1)C(=O)N[CH](CCc2ccccc2)C(=O)CF; C
    C(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)C(=O
    )CF)NC(=O)N2CCOCC2; CC(C)C[C@H](NC(=O)N1
    CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C(=O)CF    		 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide;
    Morpholino-Leu-homoPhe-FMK
    588
    0I6    		 1 C18 H23 N O6 S Se Te InChI=1S/C18H23NO6SSeTe/c
    1-23-16-8-15(9-17(24-2)18
    (16)25-3)28-11-12(20)10-2
    7-14-6-4-13(5-7-14)26(19,
    21)22/h4-9,12,20H,10-11H2
    ,1-3H3,(H2,19,21,22)/t12-
    /m1/s1;
    WMOBOLCMHUIFRY-GFCCVEGCSA-N    		 COc1cc([Te]C[CH](O)C[Se]c2ccc(cc2)[S](N)
    (=O)=O)cc(OC)c1OC; COc1cc([Te]C[C@H](O)C
    [Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC; C
    Oc1cc(cc(c1OC)OC)[Te]CC(C[Se]c2ccc(cc2)S
    (=O)(=O)N)O; COc1cc(cc(c1OC)OC)[Te]C[C@@
    H](C[Se]c2ccc(cc2)S(=O)(=O)N)O    		 4-[(2R)-2-oxidanyl-3-(3,4,5-trimethylphenyl)tellanyl-propyl]selanylbenzenesulfonamide;
    4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesulfonamide
    589
    0I7    		 1 C41 H41 B F2 N7 O6 InChI=1S/C41H41BF2N7O6/c1
    -22-18-24(3)50-37(22)35(3
    8-23(2)19-25(4)51(38)42(5
    0,43)44)27-10-12-29(13-11
    -27)57-21-28-20-48(46-45-
    28)16-17-49-40(55)34-26(5
    )30(14-15-31(34)47(6)41(4
    9)56)39(54)36-32(52)8-7-9
    -33(36)53/h8,10-15,18-20,
    35-36,52H,7,9,16-17,21H2,
    1-6H3/t36-/m0/s1;
    DQUNZZSKKMECFQ-BHVANESWSA-N    		 B1(n2c(cc(c2C(c3n1c(cc3C)C)c4ccc(cc4)OCc
    5cn(nn5)CCN6C(=O)c7c(c(ccc7N(C6=O)C)C(=O
    )C8C(=O)CCC=C8O)C)C)C)(F)F; CN1C(=O)N(CC
    n2cc(COc3ccc(cc3)C4c5n(c(C)cc5C)[B](F)(F
    )n6c(C)cc(C)c46)nn2)C(=O)c7c(C)c(ccc17)C
    (=O)[CH]8C(=CCCC8=O)O; B1(n2c(cc(c2C(c3n
    1c(cc3C)C)c4ccc(cc4)OCc5cn(nn5)CCN6C(=O)
    c7c(c(ccc7N(C6=O)C)C(=O)[C@@H]8C(=O)CCC=
    C8O)C)C)C)(F)F; CN1C(=O)N(CCn2cc(COc3ccc
    (cc3)C4c5n(c(C)cc5C)[B](F)(F)n6c(C)cc(C)
    c46)nn2)C(=O)c7c(C)c(ccc17)C(=O)[C@H]8C(
    =CCCC8=O)O    		 3-[2-[4-[[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]phenoxy]methyl]-1,2,3-triazol-1-yl]ethyl]-1,5-dimethyl-6-[(1S)-2-oxidanyl-6-oxidanylidene-cyclohex-2-en-1-yl]carbonyl-quinazoline-2,4-dione
    590
    0IC    		 1 C18 H23 N O6 S Se Te InChI=1S/C18H23NO6SSeTe/c
    1-23-16-8-15(9-17(24-2)18
    (16)25-3)28-11-12(20)10-2
    7-14-6-4-13(5-7-14)26(19,
    21)22/h4-9,12,20H,10-11H2
    ,1-3H3,(H2,19,21,22)/t12-
    /m0/s1;
    WMOBOLCMHUIFRY-LBPRGKRZSA-N    		 COc1cc([Te]C[CH](O)C[Se]c2ccc(cc2)[S](N)
    (=O)=O)cc(OC)c1OC; COc1cc([Te]C[C@@H](O)
    C[Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC;
    COc1cc(cc(c1OC)OC)[Te]CC(C[Se]c2ccc(cc2)
    S(=O)(=O)N)O; COc1cc(cc(c1OC)OC)[Te]C[C@
    H](C[Se]c2ccc(cc2)S(=O)(=O)N)O    		 4-[(2S)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide;
    4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propyl)selanyl)benzenesulfonamide
    591
    0IE
    CHEMBL5287816
    ZINC000085886125    		 33 C40 H56 O4 InChI=1S/C40H56O4/c1-28(1
    6-12-17-30(3)20-21-36-31(
    4)22-34(42)25-39(36,6)7)1
    4-10-11-15-29(2)18-13-19-
    33(27-41)38(44)24-37-32(5
    )23-35(43)26-40(37,8)9/h1
    0-22,34-36,41-43H,23-27H2
    ,1-9H3/b11-10+,16-12+,18-
    13+,21-20+,28-14+,29-15+,
    30-17+,33-19+/t34-,35+,36
    -/m0/s1;
    SUCKEYMKNGZJHK-ZARIWKGHSA-N    		 CC1=C(C(C[C@@H](C1)O)(C)C)CC(=O)/C(=C/C=
    C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]
    2C(=C[C@@H](CC2(C)C)O)C)/C)/CO; CC1=C(CC
    (=O)/C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C
    =C(C)/C=C/[C@H]2C(=C[C@H](O)CC2(C)C)C)C(
    C)(C)C[C@H](O)C1; CC1=C(CC(=O)C(CO)=CC=C
    C(C)=CC=CC=C(C)C=CC=C(C)C=C[CH]2C(=C[CH]
    (O)CC2(C)C)C)C(C)(C)C[CH](O)C1; CC1=C(C(
    CC(C1)O)(C)C)CC(=O)C(=CC=CC(=CC=CC=C(C)C
    =CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)CO    		 Siphonaxanthin
    592
    0IF
    ZINC000000153053    		 1 C7 H5 F N2 InChI=1S/C7H5FN2/c8-6-2-1
    -3-7(10)5(6)4-9/h1-3H,10H
    2;
    IQUNZGOZUJITBJ-UHFFFAOYSA-N    		 N#Cc1c(F)cccc1N; Nc1cccc(F)c1C#N; c1cc(c
    (c(c1)F)C#N)N    		 2-amino-6-fluorobenzonitrile
    593
    0IG    		 8 C18 H16 N9 O3 S InChI=1S/C18H15N9O3S/c1-2
    5-15-14(16(29)26(2)18(25)
    30)27(9-20-15)7-13(28)22-
    17-21-12(8-31-17)10-3-5-1
    1(6-4-10)23-24-19/h3-6,8-
    9,19H,7H2,1-2H3/p+1;
    BCMLFCZGHWVERY-UHFFFAOYSA-O    		 CN1c2c(n(cn2)CC(=O)Nc3nc(cs3)c4ccc(cc4)N
    =[N+]=N)C(=O)N(C1=O)C; CN1C(=O)N(C)c2ncn
    (CC(=O)Nc3scc(n3)c4ccc(cc4)N=[N+]=N)c2C1
    =O    		 ~{N}-[4-[4-[(azanylidene-$l^{4}-azanylidene)amino]phenyl]-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanamide
    594
    0IH    		 3 C29 H20 Cl2 N6 O3 S InChI=1S/C29H20Cl2N6O3S/c
    30-19-8-5-16(6-9-19)13-18
    (29(39)40)15-37-27(24-11-
    12-25(31)41-24)32-23-10-7
    -17(14-22(23)28(37)38)20-
    3-1-2-4-21(20)26-33-35-36
    -34-26/h1-12,14,18H,13,15
    H2,(H,39,40)(H,33,34,35,3
    6)/t18-/m1/s1;
    QEUYHIXZYKDJGM-GOSISDBHSA-N    		 OC(=O)[C@@H](CN1C(=O)c2cc(ccc2N=C1c3sc(C
    l)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6;
    c1ccc(c(c1)c2ccc3c(c2)C(=O)N(C(=N3)c4ccc
    (s4)Cl)CC(Cc5ccc(cc5)Cl)C(=O)O)c6[nH]nnn
    6; c1ccc(c(c1)c2ccc3c(c2)C(=O)N(C(=N3)c4
    ccc(s4)Cl)C[C@@H](Cc5ccc(cc5)Cl)C(=O)O)c
    6[nH]nnn6; OC(=O)[CH](CN1C(=O)c2cc(ccc2N
    =C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc
    (Cl)cc6    		 (2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid
    595
    0IM
    CHEMBL1540706
    ZINC000000057710    		 4 C11 H7 F3 N2 O2 InChI=1S/C11H7F3N2O2/c12-
    11(13,14)9-8(10(17)18)6-1
    5-16(9)7-4-2-1-3-5-7/h1-6
    H,(H,17,18);
    SMPJBTIFNUUWGQ-UHFFFAOYSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)O)C(F)(F)F; OC(
    =O)c1cnn(c2ccccc2)c1C(F)(F)F    		 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
    596
    0IN
    ZINC000044713017    		 3 C15 H12 N2 O InChI=1S/C15H12N2O/c18-15
    -13(9-11-3-1-7-16-10-11)6
    -5-12-4-2-8-17-14(12)15/h
    1-8,10,18H,9H2;
    DNRIDZXSDROVMC-UHFFFAOYSA-N    		 Oc1c(Cc2cccnc2)ccc3cccnc13; Oc1c(ccc2ccc
    nc12)Cc3cccnc3; c1cc2ccc(c(c2nc1)O)Cc3cc
    cnc3    		 7-(pyridin-3-ylmethyl)quinolin-8-ol
    597
    0IP    		 1 C24 H30 O7 InChI=1S/C24H30O7/c1-11-1
    0-24(30)21(5)9-8-13(25)20
    (3,4)15(21)14(26)18(28)23
    (24,7)16-19(29)31-12(2)17
    (27)22(11,16)6/h12,16,26,
    30H,1,8-10H2,2-7H3/t12-,1
    6-,21+,22+,23-,24+/m0/s1;
    BSUMMOUMVQVPGZ-JUKAANMSSA-N    		 CC1C(=O)C2(C(C(=O)O1)C3(C(=O)C(=C4C(C(=O
    )CCC4(C3(CC2=C)O)C)(C)C)O)C)C; C[C@H]1C(
    =O)[C@]2([C@H](C(=O)O1)[C@]3(C(=O)C(=C4[
    C@]([C@@]3(CC2=C)O)(CCC(=O)C4(C)C)C)O)C)
    C; C[CH]1OC(=O)[CH]2[C](C)(C(=C)C[C]3(O)
    [C]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C]23C)
    C1=O; C[C@@H]1OC(=O)[C@H]2[C@@](C)(C(=C)
    C[C@@]3(O)[C@]4(C)CCC(=O)C(C)(C)C4=C(O)C
    (=O)[C@]23C)C1=O    		 Terretonin C
    598
    0IT    		 1 C20 H31 N6 O5 S InChI=1S/C20H30N6O5S/c21-
    20(22)23-10-4-8-16(13-27)
    24-18(28)12-26-11-5-9-17(
    19(26)29)25-32(30,31)14-1
    5-6-2-1-3-7-15/h1-3,6-7,1
    3,16-17,25H,4-5,8-12,14H2
    ,(H,24,28)(H4,21,22,23)/p
    +1/t16-,17-/m0/s1;
    WZYFZDIYCCGIQM-IRXDYDNUSA-O    		 c1ccc(cc1)CS(=O)(=O)NC2CCCN(C2=O)CC(=O)N
    C(CCCNC(=[NH2+])N)C=O; NC(=[NH2+])NCCC[C
    H](NC(=O)CN1CCC[CH](N[S](=O)(=O)Cc2ccccc
    2)C1=O)C=O; NC(=[NH2+])NCCC[C@H](NC(=O)C
    N1CCC[C@H](N[S](=O)(=O)Cc2ccccc2)C1=O)C=
    O; O=C(NC(C=O)CCCNC(=[NH2+])\\N)CN2C(=O)
    C(NS(=O)(=O)Cc1ccccc1)CCC2; c1ccc(cc1)CS
    (=O)(=O)N[C@H]2CCCN(C2=O)CC(=O)N[C@@H](C
    CCNC(=[NH2+])N)C=O    		 amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}acetyl)amino]-5-oxopentyl}amino)methaniminium;
    CVS1578
    599
    0IU    		 2 C34 H53 N5 O5 S InChI=1S/C34H53N5O5S/c1-2
    2(2)16-29(40)32(43)28(17-
    24-12-8-6-9-13-24)37-33(4
    4)26(18-27-21-45-34(35)36
    -27)19-30(41)39(20-31(42)
    38(4)5)23(3)25-14-10-7-11
    -15-25/h7,10-11,14-15,21-
    24,26,28-29,32,40,43H,6,8
    -9,12-13,16-20H2,1-5H3,(H
    2,35,36)(H,37,44)/t23-,26
    +,28-,29-,32+/m0/s1;
    OXJHMLABLLIRCI-MKLHLGAXSA-N    		 CC(C)C[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O
    )[CH](CC(=O)N(CC(=O)N(C)C)[CH](C)c2ccccc
    2)Cc3csc(N)n3; CC(C)C[C@H](O)[C@H](O)[C@
    H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)
    N(C)C)[C@@H](C)c2ccccc2)Cc3csc(N)n3; O=C
    (N(C)C)CN(C(=O)CC(C(=O)NC(CC1CCCCC1)C(O)
    C(O)CC(C)C)Cc2nc(sc2)N)C(c3ccccc3)C    		 (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide;
    P2-P3 butanediamide renin inhibitor (1)
    600
    0IV
    CHEMBL342604
    ZINC000013760081    		 2 C23 H34 N6 O5 S InChI=1S/C23H34N6O5S/c24-
    23(25)29-11-4-8-18(13-29)
    12-19(15-30)26-21(31)14-2
    8-10-5-9-20(22(28)32)27-3
    5(33,34)16-17-6-2-1-3-7-1
    7/h1-3,6-7,15,18-20,27H,4
    -5,8-14,16H2,(H3,24,25)(H
    ,26,31)/t18-,19+,20+/m1/s
    1;
    DATYERRDSFNBDN-AABGKKOBSA-N    		 NC(=N)N1CCC[C@H](C[C@H](NC(=O)CN2CCC[C@H
    ](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1; O=C
    (NC(C=O)CC1CCCN(C(=[N@H])N)C1)CN3C(=O)C(
    NS(=O)(=O)Cc2ccccc2)CCC3; c1ccc(cc1)CS(=
    O)(=O)NC2CCCN(C2=O)CC(=O)NC(CC3CCCN(C3)C
    (=N)N)C=O; [H]/N=C(\N)/N1CCC[C@@H](C1)C[
    C@@H](C=O)NC(=O)CN2CCC[C@@H](C2=O)NS(=O)
    (=O)Cc3ccccc3; NC(=N)N1CCC[CH](C[CH](NC(
    =O)CN2CCC[CH](N[S](=O)(=O)Cc3ccccc3)C2=O
    )C=O)C1    		 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide;
    CVS1694
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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