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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 show 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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