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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    1
    000
    ZINC000005700932    		 0 C2 H4 O3 InChI=1S/C2H4O3/c1-5-2(3)
    4/h1H3,(H,3,4);
    CXHHBNMLPJOKQD-UHFFFAOYSA-N    		 O=C(O)OC; COC(=O)O; COC(O)=O methyl hydrogen carbonate
    2
    001
    DB02888
    ZINC000003962705    		 3 C35 H42 F2 N2 O6 InChI=1S/C35H42F2N2O6/c1-
    42-30-22-27(23-31(43-2)32
    (30)44-3)35(36,37)34(41)3
    9-21-8-7-19-29(39)33(40)4
    5-28(17-9-14-25-12-5-4-6-
    13-25)18-10-15-26-16-11-2
    0-38-24-26/h4-6,11-13,16,
    20,22-24,28-29H,7-10,14-1
    5,17-19,21H2,1-3H3/t28-,2
    9-/m0/s1;
    NBYCDVVSYOMFMS-VMPREFPWSA-N    		 COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H
    ]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4;
    O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)
    CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4; COc1c
    c(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc
    3ccccc3)CCCc4cccnc4)(F)F; COc1cc(cc(c1OC
    )OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc
    3ccccc3)CCCc4cccnc4)(F)F; COc1cc(cc(OC)c
    1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CC
    Cc3ccccc3)CCCc4cccnc4    		 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER;
    FKB-001
    3
    002
    ZINC000003791295    		 1 C23 H35 N3 O6 InChI=1S/C23H35N3O6/c1-5-
    15(4)20(22(29)24-18(23(30
    )31)11-14(2)3)25-21(28)17
    (13-19(27)26-32)12-16-9-7
    -6-8-10-16/h6-10,14-15,17
    -18,20,32H,5,11-13H2,1-4H
    3,(H,24,29)(H,25,28)(H,26
    ,27)(H,30,31)/t15-,17+,18
    -,20-/m0/s1;
    MWZOULASPWUGJJ-NFBUACBFSA-N    		 O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)
    NO)C(C)CC)CC(C)C; CC[C@H](C)[C@@H](C(=O)
    N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccc
    cc1)CC(=O)NO; CC[C@H](C)[C@H](NC(=O)[C@@
    H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)
    C)C(O)=O; CC[CH](C)[CH](NC(=O)[CH](CC(=O
    )NO)Cc1ccccc1)C(=O)N[CH](CC(C)C)C(O)=O;
    CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc
    1ccccc1)CC(=O)NO    		 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE
    4
    003
    CHEMBL401874
    ZINC000029045993    		 2 C26 H25 N5 O2 InChI=1S/C26H25N5O2/c1-17
    (2)15-30-24-22(25(32)29(3
    )26(30)33)23(19-11-13-27-
    14-12-19)31(28-24)16-20-9
    -6-8-18-7-4-5-10-21(18)20
    /h4-14,17H,15-16H2,1-3H3;
    NNZDBCPMOOEFTE-UHFFFAOYSA-N    		 CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5ccn
    cc5)C(=O)N(C1=O)C; O=C3c2c(c1ccncc1)n(nc
    2N(C(=O)N3C)CC(C)C)Cc5c4ccccc4ccc5; CC(C
    )CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34
    )c2c5ccncc5    		 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-DIONE
    5
    004
    CHEMBL378605
    ZINC000000154475    		 0 C8 H9 N O2 InChI=1S/C8H9NO2/c9-7(8(1
    0)11)6-4-2-1-3-5-6/h1-5,7
    H,9H2,(H,10,11)/t7-/m0/s1;
    ZGUNAGUHMKGQNY-ZETCQYMHSA-N    		 N[C@H](C(O)=O)c1ccccc1; O=C(O)C(N)c1cccc
    c1; c1ccc(cc1)C(C(=O)O)N; c1ccc(cc1)[C@@
    H](C(=O)O)N; N[CH](C(O)=O)c1ccccc1    		 (2S)-amino(phenyl)ethanoic acid;
    L-Phenylglycine
    6
    005
    CHEMBL302932
    ZINC000000402657    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c11-8(
    9(12)10(13)14)6-7-4-2-1-3
    -5-7/h1-5,8-9,12H,6,11H2,
    (H,13,14)/t8-,9-/m0/s1;
    LDSJMFGYNFIFRK-IUCAKERBSA-N    		 c1ccc(cc1)CC(C(C(=O)O)O)N; O=C(O)C(O)C(N
    )Cc1ccccc1; N[CH](Cc1ccccc1)[CH](O)C(O)=
    O; N[C@@H](Cc1ccccc1)[C@H](O)C(O)=O; c1c
    cc(cc1)C[C@@H]([C@@H](C(=O)O)O)N    		 (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
    7
    006
    CHEMBL231522
    ZINC000028703797    		 10 C35 H41 N3 O6 S InChI=1S/C35H41N3O6S/c1-2
    1-11-10-12-22(2)31(21)44-
    19-28(40)36-26(17-23-13-6
    -5-7-14-23)30(41)34(43)38
    -20-45-35(3,4)32(38)33(42
    )37-29-25-16-9-8-15-24(25
    )18-27(29)39/h5-16,26-27,
    29-30,32,39,41H,17-20H2,1
    -4H3,(H,36,40)(H,37,42)/t
    26-,27+,29-,30-,32+/m0/s1;
    KKTYZYHUPKXLPL-RIQJEONASA-N    		 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@
    H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4
    [C@H](O)Cc5ccccc45; O=C(NC2c1ccccc1CC2O)
    C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4c
    cccc4)CSC5(C)C; Cc1cccc(C)c1OCC(=O)N[CH]
    (Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C
    (=O)N[CH]4[CH](O)Cc5ccccc45; Cc1cccc(c1O
    CC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)N
    C4c5ccccc5CC4O)(C)C)O)C; Cc1cccc(c1OCC(=
    O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C
    @H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)
    C    		 (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10006
    8
    007
    CHEMBL382127
    DB04577
    ZINC000000984833    		 4 C12 H17 N InChI=1S/C12H17N/c13-10-1
    2(8-4-5-9-12)11-6-2-1-3-7
    -11/h1-3,6-7H,4-5,8-10,13
    H2;
    SJWOFBVBNFLWLP-UHFFFAOYSA-N    		 c1ccc(cc1)C2(CCCC2)CN; NCC1(CCCC1)c2cccc
    c2; c1c(cccc1)C2(CN)CCCC2    		 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE;
    1-(1-PHENYLCYCLOPENTYL)METHANAMINE
    9
    008
    CHEMBL381806
    DB04578
    ZINC000012504428    		 4 C20 H22 F N3 O2 InChI=1S/C20H22FN3O2/c21-
    17-8-4-3-6-14(17)9-16(22)
    11-19(25)24-12-15-7-2-1-5
    -13(15)10-18(24)20(23)26/
    h1-8,16,18H,9-12,22H2,(H2
    ,23,26)/t16-,18+/m1/s1;
    OEVYDSSAPNIURZ-AEFFLSMTSA-N    		 N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C
    c3ccccc3F; N[CH](CC(=O)N1Cc2ccccc2C[CH]1
    C(N)=O)Cc3ccccc3F; Fc1ccccc1CC(N)CC(=O)N
    3C(C(=O)N)Cc2c(cccc2)C3; c1ccc2c(c1)CC(N
    (C2)C(=O)CC(Cc3ccccc3F)N)C(=O)N; c1ccc2c
    (c1)C[C@H](N(C2)C(=O)C[C@@H](Cc3ccccc3F)
    N)C(=O)N    		 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE
    10
    009
    CHEMBL406317
    ZINC000029049068    		 3 C37 H43 N5 O3 InChI=1S/C37H43N5O3/c1-41
    (2)32-20-12-19-31(21-32)2
    4-38-25-34(43)33(22-28-13
    -6-3-7-14-28)39-35(44)37(
    23-29-15-8-4-9-16-29)27-4
    2(36(45)40-37)26-30-17-10
    -5-11-18-30/h3-21,33-34,3
    8,43H,22-27H2,1-2H3,(H,39
    ,44)(H,40,45)/t33-,34+,37
    -/m0/s1;
    DCJGHBWTJFHQCR-UEHMVRIRSA-N    		 CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)
    NC(=O)[C@@]3(CN(C(=O)N3)Cc4ccccc4)Cc5ccc
    cc5)O; CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)N
    C(=O)C3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O
    ; CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc
    2)NC(=O)[C@@]3(CN(Cc4ccccc4)C(=O)N3)Cc5c
    cccc5)c1; CN(C)c1cccc(CNC[CH](O)[CH](Cc2
    ccccc2)NC(=O)[C]3(CN(Cc4ccccc4)C(=O)N3)C
    c5ccccc5)c1; O=C4N(Cc1ccccc1)CC(C(=O)NC(
    Cc2ccccc2)C(O)CNCc3cccc(N(C)C)c3)(N4)Cc5
    ccccc5    		 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide
    11
    00A
    ZINC000053543977    		 1 C17 H17 Cl N5 O8 P InChI=1S/C17H17ClN5O8P/c1
    8-9-3-1-8(2-4-9)17(26)31-
    32(27,28)29-5-10-12(24)13
    (25)16(30-10)23-7-22-11-1
    4(19)20-6-21-15(11)23/h1-
    4,6-7,10,12-13,16,24-25H,
    5H2,(H,27,28)(H2,19,20,21
    )/t10-,12-,13-,16-/m1/s1;
    RVDNKWBGRIIRML-XNIJJKJLSA-N    		 c1cc(ccc1C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cn
    c4c3ncnc4N)O)O)Cl; Nc1ncnc2n(cnc12)[CH]3
    O[CH](CO[P](O)(=O)OC(=O)c4ccc(Cl)cc4)[CH
    ](O)[CH]3O; c1cc(ccc1C(=O)O[P@@](=O)(O)O
    C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc
    nc4N)O)O)Cl; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P@@](O)(=O)OC(=O)c4ccc(Cl)cc4)[C@@
    H](O)[C@H]3O; Clc1ccc(cc1)C(=O)OP(=O)(O)
    OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O    		 5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosphoryl]adenosine
    12
    00B
    CHEMBL1229504
    ZINC000005105765    		 0 C6 H11 N O2 S InChI=1S/C6H11NO2S/c1-6(2
    )4(5(8)9)7-3-10-6/h4,7H,3
    H2,1-2H3,(H,8,9)/t4-/m1/s
    1;
    PMQQFSDIECYOQV-SCSAIBSYSA-N    		 CC1(C)SCN[C@@H]1C(O)=O; O=C(O)C1NCSC1(C)
    C; CC1(C)SCN[CH]1C(O)=O; CC1([C@H](NCS1)
    C(=O)O)C; CC1(C(NCS1)C(=O)O)C    		 (4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    13
    00C
    ZINC000003861739    		 0 C3 H7 N O5 S InChI=1S/C3H7NO5S/c4-2(3(
    5)6)1-10(7,8)9/h2H,1,4H2,
    (H,5,6)(H,7,8,9)/t2-/m1/s
    1;
    XVOYSCVBGLVSOL-UWTATZPHSA-N    		 N[CH](C[S](O)(=O)=O)C(O)=O; O=C(O)C(N)CS
    (=O)(=O)O; C([C@H](C(=O)O)N)S(=O)(=O)O;
    N[C@H](C[S](O)(=O)=O)C(O)=O; C(C(C(=O)O)
    N)S(=O)(=O)O    		 3-sulfo-D-alanine;
    D-Cysteine sulfinic acid
    14
    00D
    ZINC000002166835    		 0 C6 H15 N InChI=1S/C6H15N/c1-5(7)6(
    2,3)4/h5H,7H2,1-4H3/t5-/m
    1/s1;
    DXSUORGKJZADET-RXMQYKEDSA-N    		 C[C@@H](N)C(C)(C)C; C[C@H](C(C)(C)C)N; N
    C(C)C(C)(C)C; CC(C(C)(C)C)N; C[CH](N)C(C
    )(C)C    		 (2R)-3,3-dimethylbutan-2-amine
    15
    00E
    CHEMBL4650660
    ZINC000001853454    		 0 C6 H11 N O3 InChI=1S/C6H11NO3/c8-6(9)
    5-7-1-3-10-4-2-7/h1-5H2,(
    H,8,9);
    VIWZVFVJPXTXPA-UHFFFAOYSA-N    		 OC(=O)CN1CCOCC1; O=C(O)CN1CCOCC1; C1COCC
    N1CC(=O)O    		 morpholin-4-ylacetic acid
    16
    00F
    ZINC000098207721    		 0 C12 H18 N O4 P InChI=1S/C12H18NO4P/c1-9(
    12(14)15)8-18(16,17)11(13
    )7-10-5-3-2-4-6-10/h2-6,9
    ,11H,7-8,13H2,1H3,(H,14,1
    5)(H,16,17)/t9-,11-/m1/s1;
    SMNGNHRXUGKQDP-MWLCHTKSSA-N    		 C[CH](C[P](O)(=O)[CH](N)Cc1ccccc1)C(O)=O
    ; O=C(O)C(C)CP(=O)(O)C(N)Cc1ccccc1; CC(C
    P(=O)(C(Cc1ccccc1)N)O)C(=O)O; C[C@H](C[P
    @](=O)([C@H](Cc1ccccc1)N)O)C(=O)O; C[C@H
    ](C[P](O)(=O)[C@@H](N)Cc1ccccc1)C(O)=O    		 (2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
    17
    00G
    DB06828
    ZINC000039257800    		 1 C14 H14 N2 O InChI=1S/C14H14N2O/c1-2-8
    -16(7-1)9-10-17-13-3-4-14
    -12(11-13)5-6-15-14/h1-8,
    11,15H,9-10H2;
    NSZDJRLPCLOQAM-UHFFFAOYSA-N    		 C(Cn1cccc1)Oc2ccc3[nH]ccc3c2; O(c1cc2c(c
    c1)ncc2)CCn3cccc3; c1ccn(c1)CCOc2ccc3c(c
    2)cc[nH]3    		 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
    18
    00H
    ZINC000098207722    		 0 C11 H16 N O4 P InChI=1S/C11H16NO4P/c12-1
    0(8-9-4-2-1-3-5-9)17(15,1
    6)7-6-11(13)14/h1-5,10H,6
    -8,12H2,(H,13,14)(H,15,16
    )/t10-/m1/s1;
    CZMVVDBXWOZCRC-SNVBAGLBSA-N    		 N[C@@H](Cc1ccccc1)[P](O)(=O)CCC(O)=O; c1
    ccc(cc1)C[C@H](N)[P@@](=O)(CCC(=O)O)O; O
    =C(O)CCP(=O)(O)C(N)Cc1ccccc1; c1ccc(cc1)
    CC(N)P(=O)(CCC(=O)O)O; N[CH](Cc1ccccc1)[
    P](O)(=O)CCC(O)=O    		 3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]propanoic acid
    19
    00I
    ZINC000072187981    		 0 C30 H35 N5 O6 S InChI=1S/C30H35N5O6S/c31-
    28(32)22-10-8-20(9-11-22)
    18-26(30(39)35-16-4-1-5-1
    7-35)33-29(38)25(14-15-27
    (36)37)34-42(40,41)24-13-
    12-21-6-2-3-7-23(21)19-24
    /h2-3,6-13,19,25-26,34H,1
    ,4-5,14-18H2,(H3,31,32)(H
    ,33,38)(H,36,37)/t25-,26+
    /m0/s1;
    XRFHGJLVHMSQFX-IZZNHLLZSA-N    		 c1ccc2cc(ccc2c1)S(=O)(=O)NC(CCC(=O)O)C(=
    O)NC(Cc3ccc(cc3)C(=N)N)C(=O)N4CCCCC4; [H
    ]/N=C(\c1ccc(cc1)C[C@H](C(=O)N2CCCCC2)NC
    (=O)[C@H](CCC(=O)O)NS(=O)(=O)c3ccc4ccccc
    4c3)/N; NC(=N)c1ccc(C[CH](NC(=O)[CH](CCC
    (O)=O)N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4
    CCCCC4)cc1; NC(=N)c1ccc(C[C@@H](NC(=O)[C
    @H](CCC(O)=O)N[S](=O)(=O)c2ccc3ccccc3c2)
    C(=O)N4CCCCC4)cc1; O=C(N1CCCCC1)C(NC(=O)
    C(NS(=O)(=O)c3cc2ccccc2cc3)CCC(=O)O)Cc4c
    cc(C(=[N@H])N)cc4    		 N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine
    20
    00J
    CHEMBL1738697
    ZINC000034783303    		 1 C26 H27 N3 O5 InChI=1S/C26H27N3O5/c1-17
    -25(26(30)27-2)21-6-4-19(
    16-24(21)33-17)34-23-7-8-
    28-22-15-18(3-5-20(22)23)
    32-14-11-29-9-12-31-13-10
    -29/h3-8,15-16H,9-14H2,1-
    2H3,(H,27,30);
    LGXVKMDGSIWEHL-UHFFFAOYSA-N    		 O=C(NC)c4c5ccc(Oc3ccnc2cc(OCCN1CCOCC1)cc
    c23)cc5oc4C; Cc1c(c2ccc(cc2o1)Oc3ccnc4c3
    ccc(c4)OCCN5CCOCC5)C(=O)NC; CNC(=O)c1c(C
    )oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc1
    2    		 N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-YL]OXY}-1-BENZOFURAN-3-CARBOXAMIDE;
    PF-00337210
    21
    00K
    ZINC000068735441    		 1 C28 H44 N6 O4 InChI=1S/C28H44N6O4/c29-1
    6-8-7-13-22(24(35)26(37)3
    1-21-11-5-2-6-12-21)32-25
    (36)23-14-17-33-18-15-28(
    30,27(38)34(23)33)19-20-9
    -3-1-4-10-20/h1,3-4,9-10,
    21-24,35H,2,5-8,11-19,29-
    30H2,(H,31,37)(H,32,36)/t
    22-,23-,24-,28+/m0/s1;
    FYDHYBJQXIEOSE-HXFQDRMMSA-N    		 O=C(NC1CCCCC1)C(O)C(NC(=O)C3N2C(=O)C(N)(
    CCN2CC3)Cc4ccccc4)CCCCN; c1ccc(cc1)CC2(C
    CN3CCC(N3C2=O)C(=O)NC(CCCCN)C(C(=O)NC4CC
    CCC4)O)N; NCCCC[CH](NC(=O)[CH]1CCN2CC[C]
    (N)(Cc3ccccc3)C(=O)N12)[CH](O)C(=O)NC4CC
    CCC4; c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](
    N3C2=O)C(=O)N[C@@H](CCCCN)[C@@H](C(=O)NC
    4CCCCC4)O)N; NCCCC[C@H](NC(=O)[C@@H]1CCN
    2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C
    (=O)NC4CCCCC4    		 (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide;
    MOL-106
    22
    00L
    ZINC000098207723    		 1 C30 H42 N8 O4 InChI=1S/C30H42N8O4/c31-2
    9(32)35-16-7-12-23(25(39)
    27(41)34-17-13-21-8-3-1-4
    -9-21)36-26(40)24-14-18-3
    7-19-15-30(33,28(42)38(24
    )37)20-22-10-5-2-6-11-22/
    h1-6,8-11,23-25,39H,7,12-
    20,33H2,(H,34,41)(H,36,40
    )(H4,31,32,35)/t23-,24-,2
    5-,30+/m0/s1;
    BCHJOEWNJFXZEK-DNHJLFCISA-N    		 NC(=N)NCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(C
    c3ccccc3)C(=O)N12)[CH](O)C(=O)NCCc4ccccc
    4; NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C
    @@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)N
    CCc4ccccc4; O=C(NCCc1ccccc1)C(O)C(NC(=O)
    C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[
    N@H])N; c1ccc(cc1)CCNC(=O)C(C(CCCNC(=N)N
    )NC(=O)C2CCN3N2C(=O)C(CC3)(Cc4ccccc4)N)O
    ; [H]/N=C(\N)/NCCC[C@@H]([C@@H](C(=O)NCC
    c1ccccc1)O)NC(=O)[C@@H]2CCN3N2C(=O)[C@@]
    (CC3)(Cc4ccccc4)N    		 (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide;
    MOL-126
    23
    00M
    ZINC000000402659    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c11-8(
    9(12)10(13)14)6-7-4-2-1-3
    -5-7/h1-5,8-9,12H,6,11H2,
    (H,13,14)/t8-,9+/m0/s1;
    LDSJMFGYNFIFRK-DTWKUNHWSA-N    		 c1ccc(cc1)CC(C(C(=O)O)O)N; O=C(O)C(O)C(N
    )Cc1ccccc1; N[C@@H](Cc1ccccc1)[C@@H](O)C
    (O)=O; N[CH](Cc1ccccc1)[CH](O)C(O)=O; c1
    ccc(cc1)C[C@@H]([C@H](C(=O)O)O)N    		 (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
    24
    00N
    ZINC000098207724    		 1 C24 H34 N8 O3 S InChI=1S/C24H34N8O3S/c25-
    23(26)29-10-4-7-17(19(33)
    21-28-11-14-36-21)30-20(3
    4)18-8-12-31-13-9-24(27,2
    2(35)32(18)31)15-16-5-2-1
    -3-6-16/h1-3,5-6,11,14,17
    -19,33H,4,7-10,12-13,15,2
    7H2,(H,30,34)(H4,25,26,29
    )/t17-,18-,19-,24+/m0/s1;
    LWWRAASQNZOVDU-GSRZOBFVSA-N    		 NC(=N)NCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(C
    c3ccccc3)C(=O)N12)[CH](O)c4sccn4; O=C3N1
    N(CCC1C(=O)NC(C(O)c2nccs2)CCCNC(=[N@H])N
    )CCC3(N)Cc4ccccc4; c1ccc(cc1)CC2(CCN3CCC
    (N3C2=O)C(=O)NC(CCCNC(=N)N)C(c4nccs4)O)N
    ; NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@
    @](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sccn4
    ; c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2
    =O)C(=O)N[C@@H](CCCNC(=N)N)[C@@H](c4nccs
    4)O)N    		 (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide;
    MOL-127
    25
    00O
    ZINC000004204156    		 0 C15 H15 N O2 InChI=1S/C15H15NO2/c16-14
    (15(17)18)13(11-7-3-1-4-8
    -11)12-9-5-2-6-10-12/h1-1
    0,13-14H,16H2,(H,17,18)/t
    14-/m1/s1;
    PECGVEGMRUZOML-CQSZACIVSA-N    		 N[C@H](C(c1ccccc1)c2ccccc2)C(O)=O; c1ccc
    (cc1)C(c2ccccc2)C(C(=O)O)N; c1ccc(cc1)C(
    c2ccccc2)[C@H](C(=O)O)N; N[CH](C(c1ccccc
    1)c2ccccc2)C(O)=O; O=C(O)C(N)C(c1ccccc1)
    c2ccccc2    		 beta-phenyl-D-phenylalanine
    26
    00P    		 1 C22 H29 N5 O5 S InChI=1S/C22H29N5O5S/c23-
    17-10-8-16(9-11-17)15-24-
    20(28)19-7-4-12-26-21(29)
    25(22(30)27(19)26)13-14-3
    3(31,32)18-5-2-1-3-6-18/h
    1-7,16-17,19H,8-15,23H2,(
    H,24,28)/t16-,17-,19-/m0/
    s1;
    PTMIAKQUJFKTNB-LNLFQRSKSA-N    		 N[CH]1CC[CH](CC1)CNC(=O)[CH]2C=CCN3N2C(=
    O)N(CC[S](=O)(=O)c4ccccc4)C3=O; O=S(=O)(
    c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)
    NCC4CCC(N)CC4; N[C@@H]1CC[C@H](CC1)CNC(=
    O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4c
    cccc4)C3=O; c1ccc(cc1)S(=O)(=O)CCN2C(=O)
    N3CC=CC(N3C2=O)C(=O)NCC4CCC(CC4)N; c1ccc
    (cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=
    O)C(=O)NCC4CCC(CC4)N    		 (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
    27
    00Q
    ZINC000098207725    		 1 C27 H35 N7 O3 S InChI=1S/C27H35N7O3S/c28-
    18(16-17-8-2-1-3-9-17)26(
    37)34-15-7-12-21(34)24(36
    )32-20(11-6-14-31-27(29)3
    0)23(35)25-33-19-10-4-5-1
    3-22(19)38-25/h1-5,8-10,1
    3,18,20-21,23,35H,6-7,11-
    12,14-16,28H2,(H,32,36)(H
    4,29,30,31)/t18-,20+,21+,
    23+/m1/s1;
    FOIAKHMJUJAMDU-ANZJIFDASA-N    		 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH
    ](CCCNC(N)=N)[CH](O)c3sc4ccccc4n3; N[C@H
    ](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]
    (CCCNC(N)=N)[C@H](O)c3sc4ccccc4n3; O=C(N
    1CCCC1C(=O)NC(CCCNC(=[N@H])N)C(O)c2nc3cc
    ccc3s2)C(N)Cc4ccccc4; c1ccc(cc1)CC(C(=O)
    N2CCCC2C(=O)NC(CCCNC(=N)N)C(c3nc4ccccc4s
    3)O)N; [H]/N=C(\N)/NCCC[C@@H]([C@@H](c1n
    c2ccccc2s1)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@
    H](Cc4ccccc4)N    		 D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide;
    RWJ-30353
    28
    00R    		 1 C24 H29 N7 O5 S InChI=1S/C24H29N7O5S/c25-
    22-26-15-19(28-22)16-8-10
    -17(11-9-16)27-21(32)20-7
    -4-12-30-23(33)29(24(34)3
    1(20)30)13-14-37(35,36)18
    -5-2-1-3-6-18/h1-7,15-17,
    20H,8-14H2,(H,27,32)(H3,2
    5,26,28)/t16-,17-,20-/m0/
    s1;
    RRUPLXTVXFHADQ-ZWOKBUDYSA-N    		 c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=CC(N3C2
    =O)C(=O)NC4CCC(CC4)c5cnc([nH]5)N; Nc1[nH
    ]c(cn1)[C@@H]2CC[C@H](CC2)NC(=O)[C@@H]3C
    =CCN4N3C(=O)N(CC[S](=O)(=O)c5ccccc5)C4=O
    ; Nc1[nH]c(cn1)[CH]2CC[CH](CC2)NC(=O)[CH
    ]3C=CCN4N3C(=O)N(CC[S](=O)(=O)c5ccccc5)C
    4=O; O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)
    C(C=CC3)C(=O)NC5CCC(c4cnc(N)n4)CC5; c1cc
    c(cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2
    =O)C(=O)NC4CCC(CC4)c5cnc([nH]5)N    		 (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
    29
    00S
    CHEMBL187301
    ZINC000004202450    		 0 C8 H11 N3 InChI=1S/C8H11N3/c9-5-6-1
    -3-7(4-2-6)8(10)11/h1-4H,
    5,9H2,(H3,10,11);
    CHOGNBXWAZDZBM-UHFFFAOYSA-N    		 c1cc(ccc1CN)C(=N)N; [N@H]=C(c1ccc(cc1)CN
    )N; NCc1ccc(cc1)C(N)=N; [H]/N=C(/c1ccc(c
    c1)CN)\N    		 4-(aminomethyl)benzenecarboximidamide
    30
    00T    		 0 C8 H11 Cl N2 InChI=1S/C8H11ClN2/c9-8-2
    -1-6(4-10)7(3-8)5-11/h1-3
    H,4-5,10-11H2;
    OPYZUJUKJWFWGF-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)CN)CN; Clc1cc(c(cc1)CN)CN;
    NCc1ccc(Cl)cc1CN    		 (4-chlorobenzene-1,2-diyl)dimethanamine
    31
    00U
    ZINC000098207727    		 0 C15 H19 N3 O3 InChI=1S/C15H19N3O3/c16-1
    5(10-11-4-2-1-3-5-11)7-9-
    17-8-6-12(13(19)20)18(17)
    14(15)21/h1-5,12H,6-10,16
    H2,(H,19,20)/t12-,15+/m0/
    s1;
    VSGVOMMUKACZDZ-SWLSCSKDSA-N    		 c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C(=O)O)N; N
    [C@]1(CCN2CC[C@H](N2C1=O)C(O)=O)Cc3ccccc
    3; O=C(O)C2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
    ; c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2
    =O)C(=O)O)N; N[C]1(CCN2CC[CH](N2C1=O)C(O
    )=O)Cc3ccccc3    		 (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
    32
    00V
    ZINC000098207728    		 0 C7 H16 N2 O3 InChI=1S/C7H16N2O3/c8-4-2
    -1-3-5(9)6(10)7(11)12/h5-
    6,10H,1-4,8-9H2,(H,11,12)
    /t5-,6-/m0/s1;
    ICHJIRHABUATNQ-WDSKDSINSA-N    		 C(CCN)CC(C(C(=O)O)O)N; NCCCC[C@H](N)[C@H
    ](O)C(O)=O; O=C(O)C(O)C(N)CCCCN; C(CCN)C
    [C@@H]([C@@H](C(=O)O)O)N; NCCCC[CH](N)[C
    H](O)C(O)=O    		 (2S,3S)-3,7-diamino-2-hydroxyheptanoic acid
    33
    00W
    ZINC000064746466    		 0 C7 H16 N4 O3 InChI=1S/C7H16N4O3/c8-4(5
    (12)6(13)14)2-1-3-11-7(9)
    10/h4-5,12H,1-3,8H2,(H,13
    ,14)(H4,9,10,11)/t4-,5-/m
    0/s1;
    FSZGZFKATFQIEP-WHFBIAKZSA-N    		 O=C(O)C(O)C(N)CCCNC(=[N@H])N; C(CC(C(C(=
    O)O)O)N)CNC(=N)N; N[C@@H](CCCNC(N)=N)[C@
    H](O)C(O)=O; N[CH](CCCNC(N)=N)[CH](O)C(O
    )=O; [H]/N=C(\N)/NCCC[C@@H]([C@@H](C(=O)
    O)O)N    		 3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-hexonic acid
    34
    00X
    ZINC000000154811    		 0 C9 H11 N O InChI=1S/C9H11NO/c10-9-7-
    4-2-1-3-6(7)5-8(9)11/h1-4
    ,8-9,11H,5,10H2/t8-,9+/m1
    /s1;
    LOPKSXMQWBYUOI-BDAKNGLRSA-N    		 N[CH]1[CH](O)Cc2ccccc12; N[C@@H]1[C@H](O
    )Cc2ccccc12; OC2Cc1ccccc1C2N; c1ccc2c(c1
    )C[C@H]([C@H]2N)O; c1ccc2c(c1)CC(C2N)O    		 (1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol
    35
    00Y
    ZINC000098207729    		 0 C9 H17 N5 O S InChI=1S/C9H17N5OS/c10-6(
    2-1-3-14-9(11)12)7(15)8-1
    3-4-5-16-8/h4-7,15H,1-3,1
    0H2,(H4,11,12,14)/t6-,7-/
    m0/s1;
    IWSANKKIFMAJIF-BQBZGAKWSA-N    		 OC(c1nccs1)C(N)CCCNC(=[N@H])N; N[CH](CCC
    NC(N)=N)[CH](O)c1sccn1; c1csc(n1)C(C(CCC
    NC(=N)N)N)O; N[C@@H](CCCNC(N)=N)[C@H](O)
    c1sccn1; c1csc(n1)[C@H]([C@H](CCCNC(=N)N
    )N)O    		 1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl]guanidine
    36
    010
    CHEMBL720
    DB06770
    ZINC000000895302    		 13 C7 H8 O InChI=1S/C7H8O/c8-6-7-4-2
    -1-3-5-7/h1-5,8H,6H2;
    WVDDGKGOMKODPV-UHFFFAOYSA-N    		 OCc1ccccc1; c1ccc(cc1)CO phenylmethanol
    37
    011
    CHEMBL1229507
    ZINC000001689480    		 1 C7 H15 N O2 InChI=1S/C7H15NO2/c8-6-4-
    2-1-3-5-7(9)10/h1-6,8H2,(
    H,9,10);
    XDOLZJYETYVRKV-UHFFFAOYSA-N    		 C(CCCN)CCC(=O)O; O=C(O)CCCCCCN; NCCCCCCC
    (O)=O    		 7-aminoheptanoic acid
    38
    012
    CHEMBL261655
    ZINC000024978194    		 3 C31 H39 N5 O4 InChI=1S/C31H39N5O4/c1-35
    (2)25-13-7-11-23(15-25)18
    -32-19-29(37)27(17-22-9-5
    -4-6-10-22)33-30(38)28-21
    -36(31(39)34-28)20-24-12-
    8-14-26(16-24)40-3/h4-16,
    27-29,32,37H,17-21H2,1-3H
    3,(H,33,38)(H,34,39)/t27-
    ,28-,29+/m0/s1;
    MCBWJRZWLSXSBN-YTCPBCGMSA-N    		 CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3
    CN(C(=O)N3)Cc4cccc(c4)OC)O; COc1cccc(CN2
    C[CH](NC2=O)C(=O)N[CH](Cc3ccccc3)[CH](O)
    CNCc4cccc(c4)N(C)C)c1; COc1cccc(CN2C[C@H
    ](NC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C
    NCc4cccc(c4)N(C)C)c1; O=C3NC(C(=O)NC(Cc1
    ccccc1)C(O)CNCc2cccc(N(C)C)c2)CN3Cc4cc(O
    C)ccc4; CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc
    2ccccc2)NC(=O)[C@@H]3CN(C(=O)N3)Cc4cccc(
    c4)OC)O    		 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide;
    (S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxylic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino)-2-hydroxy-propyl]-amide
    39
    013
    ZINC000098207730    		 0 C5 H5 N O3 S InChI=1S/C5H5NO3S/c7-5(8)
    9-2-4-1-6-3-10-4/h1,3H,2H
    2,(H,7,8);
    KMTXKJAMNZYVII-UHFFFAOYSA-N    		 O=C(O)OCc1scnc1; OC(=O)OCc1scnc1; c1c(sc
    n1)COC(=O)O    		 1,3-thiazol-5-ylmethyl hydrogen carbonate
    40
    014
    CHEMBL1229508
    ZINC000058617276    		 1 C11 H6 Cl F N4 O2 InChI=1S/C11H6ClFN4O2/c12
    -6-1-8-9(2-7(6)13)16-11(1
    5-8)17-4-5(3-14-17)10(18)
    19/h1-4H,(H,15,16)(H,18,1
    9);
    VOINEICHGDKMIS-UHFFFAOYSA-N    		 O=C(O)c1cn(nc1)c2nc3c(n2)cc(F)c(Cl)c3; c
    1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O;
    OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2    		 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid
    41
    015
    ZINC000021989078    		 0 C18 H24 N2 O InChI=1S/C18H24N2O/c19-16
    (11-14-7-3-1-4-8-14)13-18
    (21)17(20)12-15-9-5-2-6-1
    0-15/h1-10,16-18,21H,11-1
    3,19-20H2/t16-,17-,18-/m0
    /s1;
    BIZHLXOOWGXFLC-BZSNNMDCSA-N    		 OC(C(N)Cc1ccccc1)CC(N)Cc2ccccc2; N[CH](C
    [CH](O)[CH](N)Cc1ccccc1)Cc2ccccc2; N[C@H
    ](C[C@H](O)[C@@H](N)Cc1ccccc1)Cc2ccccc2;
    c1ccc(cc1)CC(CC(C(Cc2ccccc2)N)O)N; c1cc
    c(cc1)C[C@@H](C[C@@H]([C@H](Cc2ccccc2)N)
    O)N    		 (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol
    42
    016
    ZINC000098207731    		 2 C35 H41 N3 O6 S InChI=1S/C35H41N3O6S/c1-2
    1-11-10-12-22(2)31(21)44-
    19-28(40)36-26(17-23-13-6
    -5-7-14-23)30(41)34(43)38
    -20-45-35(3,4)32(38)33(42
    )37-29-25-16-9-8-15-24(25
    )18-27(29)39/h5-16,26-27,
    29-30,32,39,41H,17-20H2,1
    -4H3,(H,36,40)(H,37,42)/t
    26-,27+,29-,30+,32+/m0/s1;
    KKTYZYHUPKXLPL-IUHSWKRHSA-N    		 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H]
    (C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[
    C@H]4O)(C)C)O)C; O=C(NC2c1ccccc1CC2O)C5N
    (C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4cccc
    c4)CSC5(C)C; Cc1cccc(C)c1OCC(=O)N[CH](Cc
    2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O
    )N[CH]4[CH](O)Cc5ccccc45; Cc1cccc(C)c1OC
    C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)N3C
    SC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5cc
    ccc45; Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(C
    (=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)
    C    		 (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10772
    43
    017
    CHEMBL1323
    DB01264
    ZINC000003955219    		 174 C27 H37 N3 O7 S InChI=1S/C27H37N3O7S/c1-1
    8(2)15-30(38(33,34)21-10-
    8-20(28)9-11-21)16-24(31)
    23(14-19-6-4-3-5-7-19)29-
    27(32)37-25-17-36-26-22(2
    5)12-13-35-26/h3-11,18,22
    -26,31H,12-17,28H2,1-2H3,
    (H,29,32)/t22-,23-,24+,25
    -,26+/m0/s1;
    CJBJHOAVZSMMDJ-HEXNFIEUSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC
    O3)O)S(=O)(=O)c4ccc(cc4)N; O=S(=O)(c1ccc
    (N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC
    23)Cc4ccccc4; CC(C)CN(C[CH](O)[CH](Cc1cc
    ccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O
    )(=O)c4ccc(N)cc4; CC(C)C[N@@](C[C@H]([C@
    H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]
    2CCO3)O)S(=O)(=O)c4ccc(cc4)N; CC(C)CN(C[
    C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[
    C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4    		 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE;
    Darunavir;
    TMC114;
    UIC-94017
    44
    018    		 1 C12 H9 F3 N2 O2 S InChI=1S/C12H9F3N2O2S/c13
    -12(14,15)9-1-2-10(11(5-9
    )17(18)19)16-6-8-3-4-20-7
    -8/h1-5,7,16H,6H2;
    NGKHDSWSPXFWOE-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2ccsc
    2; c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCc2c
    csc2; [O-][N+](=O)c1cc(ccc1NCc2cscc2)C(F
    )(F)F    		 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
    45
    019
    ZINC000098207732    		 0 C9 H14 N2 O2 S InChI=1S/C9H14N2O2S/c1-6(
    2)8-10-7(5-14-8)4-11(3)9(
    12)13/h5-6H,4H2,1-3H3,(H,
    12,13);
    RYVNCLMOHYUBHZ-UHFFFAOYSA-N    		 O=C(O)N(Cc1nc(sc1)C(C)C)C; CC(C)c1scc(CN
    (C)C(O)=O)n1; CC(C)c1nc(cs1)CN(C)C(=O)O    		 methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamic acid
    46
    01A
    ZINC000197593146    		 2 C29 H41 Cl N7 O17 P3 S InChI=1S/C29H41ClN7O17P3S
    /c1-29(2,24(41)27(42)33-8
    -7-20(39)32-9-10-58-12-18
    (38)16-3-5-17(30)6-4-16)1
    3-51-57(48,49)54-56(46,47
    )50-11-19-23(53-55(43,44)
    45)22(40)28(52-19)37-15-3
    6-21-25(31)34-14-35-26(21
    )37/h3-6,14-15,19,22-24,2
    8,40-41H,7-13H2,1-2H3,(H,
    32,39)(H,33,42)(H,46,47)(
    H,48,49)(H2,31,34,35)(H2,
    43,44,45)/t19-,22-,23-,24
    +,28-/m1/s1;
    JKZHFXZXNBMAGG-VXAHOBLNSA-N    		 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)n2cnc3
    c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(
    =O)c4ccc(Cl)cc4; Clc1ccc(cc1)C(=O)CSCCNC
    (=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(
    O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O
    )O; CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc
    3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC
    C(=O)c4ccc(cc4)Cl)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)NCC
    C(=O)NCCSCC(=O)c4ccc(Cl)cc4; CC(C)(COP(=
    O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)
    c4ccc(cc4)Cl)O    		 4-Chlorophenacyl-coenzyme A
    47
    01B
    CHEMBL70899
    ZINC000006096602    		 2 C10 H13 N O3 InChI=1S/C10H13NO3/c11-8(
    9(12)10(13)14)6-7-4-2-1-3
    -5-7/h1-5,8-9,12H,6,11H2,
    (H,13,14)/t8-,9+/m1/s1;
    LDSJMFGYNFIFRK-BDAKNGLRSA-N    		 c1ccc(cc1)CC(C(C(=O)O)O)N; O=C(O)C(O)C(N
    )Cc1ccccc1; N[CH](Cc1ccccc1)[CH](O)C(O)=
    O; c1ccc(cc1)C[C@H]([C@@H](C(=O)O)O)N; N
    [C@H](Cc1ccccc1)[C@H](O)C(O)=O    		 (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid
    48
    01C
    ZINC000098207733    		 0 C13 H11 F5 N2 O InChI=1S/C13H11F5N2O/c14-
    12(15,13(16,17)18)11(21)9
    (19)5-7-6-20-10-4-2-1-3-8
    (7)10/h1-4,6,9,20H,5,19H2
    /t9-/m0/s1;
    QYKXWMAKGPHAGR-VIFPVBQESA-N    		 N[CH](Cc1c[nH]c2ccccc12)C(=O)C(F)(F)C(F)
    (F)F; FC(F)(F)C(F)(F)C(=O)C(N)Cc2c1ccccc
    1nc2; c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)C
    (C(F)(F)F)(F)F)N; c1ccc2c(c1)c(c[nH]2)CC
    (C(=O)C(C(F)(F)F)(F)F)N; N[C@@H](Cc1c[nH
    ]c2ccccc12)C(=O)C(F)(F)C(F)(F)F    		 (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one
    49
    01E
    ZINC000098207734    		 4 C31 H44 I N5 O6 InChI=1S/C31H44IN5O6/c1-1
    9(25(40)28(42)33-18-20-10
    -12-21(32)13-11-20)34-27(
    41)22(16-24(39)37-14-8-9-
    15-37)35-29(43)26(31(5,6)
    7)36-23(38)17-30(2,3)4/h8
    -15,19,22,25-26,40H,16-18
    H2,1-7H3,(H,33,42)(H,34,4
    1)(H,35,43)(H,36,38)/t19-
    ,22-,25-,26+/m0/s1;
    DUBMDYQWHSIBPD-FBESYSLLSA-N    		 C[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)[
    C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)[C@H](O)C
    (=O)NCc2ccc(I)cc2; C[CH](NC(=O)[CH](CC(=
    O)n1cccc1)NC(=O)[CH](NC(=O)CC(C)(C)C)C(C
    )(C)C)[CH](O)C(=O)NCc2ccc(I)cc2; CC(C(C(
    =O)NCc1ccc(cc1)I)O)NC(=O)C(CC(=O)n2cccc2
    )NC(=O)C(C(C)(C)C)NC(=O)CC(C)(C)C; C[C@@
    H]([C@@H](C(=O)NCc1ccc(cc1)I)O)NC(=O)[C@
    H](CC(=O)n2cccc2)NC(=O)[C@H](C(C)(C)C)NC
    (=O)CC(C)(C)C; O=C(n1cccc1)CC(C(=O)NC(C)
    C(O)C(=O)NCc2ccc(I)cc2)NC(=O)C(NC(=O)CC(
    C)(C)C)C(C)(C)C    		 (2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]- 1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide;
    BILC 821
    50
    01F    		 2 C3 H6 O3 InChI=1S/C3H6O3/c1-2-6-3(
    4)5/h2H2,1H3,(H,4,5);
    CQDGTJPVBWZJAZ-UHFFFAOYSA-N    		 O=C(O)OCC; CCOC(=O)O; CCOC(O)=O ethyl hydrogen carbonate
    51
    01G
    ZINC000058660544    		 1 C14 H23 N6 O15 P3 InChI=1S/C14H23N6O15P3/c1
    5-13-17-10-7(11(23)18-13)
    16-14(19-1-3-31-4-2-19)20
    (10)12-9(22)8(21)6(33-12)
    5-32-37(27,28)35-38(29,30
    )34-36(24,25)26/h6,8-9,12
    ,21-22H,1-5H2,(H,27,28)(H
    ,29,30)(H2,24,25,26)(H3,1
    5,17,18,23)/t6-,8-,9-,12-
    /m1/s1;
    YYAPYNUGMUZNGD-WOUKDFQISA-N    		 NC1=Nc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)[CH](O)[CH]3O)c(nc2C(=O)
    N1)N4CCOCC4; NC1=Nc2n([C@@H]3O[C@H](CO[P
    @@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@
    H](O)[C@H]3O)c(nc2C(=O)N1)N4CCOCC4; C1CO
    CCN1c2nc3c(n2[C@H]4[C@@H]([C@@H]([C@H](O
    4)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)
    O)N=C(NC3=O)N; O=P(O)(O)OP(=O)(O)OP(=O)(
    O)OCC4OC(n2c(nc1c2N=C(N)NC1=O)N3CCOCC3)C
    (O)C4O; C1COCCN1c2nc3c(n2C4C(C(C(O4)COP(
    =O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC3=O)
    N    		 8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
    52
    01H    		 0 C4 H13 N3 InChI=1S/C4H13N3/c5-3-1-2
    -4-7-6/h7H,1-6H2;
    VZNAZYIHCOSQCQ-UHFFFAOYSA-N    		 C(CCNN)CN; NCCCCNN 4-hydrazinylbutan-1-amine
    53
    01I
    ZINC000001617353    		 2 C16 H8 O6 InChI=1S/C16H8O6/c17-15(1
    8)13-4-8-3-7-1-2-11-10(6-
    14(21-11)16(19)20)9(7)5-1
    2(8)22-13/h1-6H,(H,17,18)
    (H,19,20);
    IPFSIVVOJSEJOL-UHFFFAOYSA-N    		 c1cc2c(cc(o2)C(=O)O)c3c1cc4cc(oc4c3)C(=O
    )O; OC(=O)c1oc2cc3c(ccc4oc(cc34)C(O)=O)c
    c2c1; O=C(O)c1oc4c(c1)c3cc2oc(cc2cc3cc4)
    C(=O)O    		 naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid
    54
    01J
    ZINC000098207736    		 0 C20 H24 N2 O4 InChI=1S/C20H24N2O4/c23-1
    9(24)18(21-20(25)22-11-13
    -26-14-12-22)17(15-7-3-1-
    4-8-15)16-9-5-2-6-10-16/h
    1-10,17-18,20-21,25H,11-1
    4H2,(H,23,24)/t18-,20+/m1
    /s1;
    GJAJEXRMMBBABJ-QUCCMNQESA-N    		 c1ccc(cc1)C(c2ccccc2)C(C(=O)O)NC(N3CCOCC
    3)O; O[C@@H](N[C@H](C(c1ccccc1)c2ccccc2)
    C(O)=O)N3CCOCC3; O=C(O)C(NC(O)N1CCOCC1)C
    (c2ccccc2)c3ccccc3; c1ccc(cc1)C(c2ccccc2
    )[C@H](C(=O)O)N[C@@H](N3CCOCC3)O; O[CH](
    N[CH](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC
    3    		 N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine
    55
    01K
    ZINC000195986749    		 9 C31 H53 N10 O19 P3 S InChI=1S/C31H53N10O19P3S/
    c1-17(42)40-18(27(33)47)6
    -4-5-8-34-21(44)13-64-11-
    10-35-20(43)7-9-36-29(48)
    25(46)31(2,3)14-57-63(54,
    55)60-62(52,53)56-12-19-2
    4(59-61(49,50)51)23(45)30
    (58-19)41-16-39-22-26(32)
    37-15-38-28(22)41/h15-16,
    18-19,23-25,30,45-46H,4-1
    4H2,1-3H3,(H2,33,47)(H,34
    ,44)(H,35,43)(H,36,48)(H,
    40,42)(H,52,53)(H,54,55)(
    H2,32,37,38)(H2,49,50,51)
    /t18-,19-,23-,24-,25+,30-
    /m1/s1;
    YGZKIOPJGFQDSR-VLHHDIFDSA-N    		 CC(=O)NC(CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(C
    (C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N; CC(=
    O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@
    @H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc
    3N)O)OP(=O)(O)O)O)C(=O)N; CC(=O)N[CH](CC
    CCNC(=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)C(
    N)=O; CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)C
    CNC(=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)C(N)=O; O=C(
    N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)CCNC(=O)
    C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2c
    nc1c(ncnc12)N)C(O)C3OP(=O)(O)O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate;
    Lysine-COENZYME A derivative
    56
    01L
    ZINC000217677357    		 0 C5 H14 B N O3 InChI=1S/C5H14BNO3/c1-10-
    4-2-3-5(7)6(8)9/h5,8-9H,2
    -4,7H2,1H3/t5-/m0/s1;
    HSZIJAHUOVGOAM-YFKPBYRVSA-N    		 B(C(CCCOC)N)(O)O; COCCC[C@H](N)B(O)O; OB
    (O)C(N)CCCOC; B([C@H](CCCOC)N)(O)O; COCC
    C[CH](N)B(O)O    		 [(1R)-1-amino-4-methoxybutyl]boronic acid
    57
    01M
    ZINC000028233328    		 0 C7 H13 N3 O2 InChI=1S/C7H13N3O2/c8-7(9
    )10-3-1-2-5(4-10)6(11)12/
    h5H,1-4H2,(H3,8,9)(H,11,1
    2)/t5-/m0/s1;
    GVADBJCGWVJBRF-YFKPBYRVSA-N    		 NC(=N)N1CCC[CH](C1)C(O)=O; O=C(O)C1CCCN(
    C(=[N@H])N)C1; [H]/N=C(\N)/N1CCC[C@@H](C
    1)C(=O)O; NC(=N)N1CCC[C@@H](C1)C(O)=O; C
    1CC(CN(C1)C(=N)N)C(=O)O    		 (3S)-1-carbamimidoylpiperidine-3-carboxylic acid
    58
    01N
    ZINC000098207737    		 0 C11 H19 N O4 InChI=1S/C11H19NO4/c13-10
    (14)7-12-9(11(15)16)6-8-4
    -2-1-3-5-8/h8-9,12H,1-7H2
    ,(H,13,14)(H,15,16)/t9-/m
    1/s1;
    XVBUSFLUWMTOEE-SECBINFHSA-N    		 O=C(O)C(NCC(=O)O)CC1CCCCC1; OC(=O)CN[C@H
    ](CC1CCCCC1)C(O)=O; OC(=O)CN[CH](CC1CCCC
    C1)C(O)=O; C1CCC(CC1)CC(C(=O)O)NCC(=O)O;
    C1CCC(CC1)C[C@H](C(=O)O)NCC(=O)O    		 N-(carboxymethyl)-3-cyclohexyl-D-alanine
    59
    01O    		 0 C7 H12 N4 InChI=1S/C7H12N4/c1-11-4-
    5(3-8)2-6(11)7(9)10/h2,4H
    ,3,8H2,1H3,(H3,9,10);
    DOVCUCQMMYPADA-UHFFFAOYSA-N    		 Cn1cc(cc1C(=N)N)CN; Cn1cc(CN)cc1C(N)=N;
    [N@H]=C(c1cc(cn1C)CN)N; [H]/N=C(\c1cc(cn
    1C)CN)/N    		 4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
    60
    01P
    CHEMBL1738698
    ZINC000066156652    		 4 C24 H24 N6 O2 InChI=1S/C24H24N6O2/c1-31
    -22-15-18(6-7-21(22)30-10
    -12-32-13-11-30)28-24-25-
    9-8-23(29-24)27-19-14-17-
    4-2-3-5-20(17)26-16-19/h2
    -9,14-16H,10-13H2,1H3,(H2
    ,25,27,28,29);
    LNEPMZDEABTAPY-UHFFFAOYSA-N    		 n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOC
    C3)cc4)cccc5; COc1cc(ccc1N2CCOCC2)Nc3ncc
    c(n3)Nc4cc5ccccc5nc4; COc1cc(Nc2nccc(Nc3
    cnc4ccccc4c3)n2)ccc1N5CCOCC5    		 N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
    61
    01Q
    ZINC000039080297    		 0 C7 H12 N4 InChI=1S/C7H12N4/c1-11-5(
    4-8)2-3-6(11)7(9)10/h2-3H
    ,4,8H2,1H3,(H3,9,10);
    YELNAWCFMHWAQG-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(n1C)CN)/N; Cn1c(CN)ccc1C(
    N)=N; [N@H]=C(c1ccc(n1C)CN)N; Cn1c(ccc1C
    (=N)N)CN    		 5-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
    62
    01R
    ZINC000015443014    		 0 C7 H11 N3 InChI=1S/C7H11N3/c8-3-6-1
    0-7-1-4-9-5-2-7/h1-2,4-5H
    ,3,6,8H2,(H,9,10);
    HWVWEGOXLGPYDB-UHFFFAOYSA-N    		 n1ccc(NCCN)cc1; NCCNc1ccncc1; c1cnccc1NC
    CN    		 N-(pyridin-4-yl)ethane-1,2-diamine
    63
    01S
    CHEMBL2372437    		 1 C12 H22 N4 O5 InChI=1S/C12H22N4O5/c1-6(
    2)4-8(12(20)16-21)11(19)1
    5-7(3)10(18)14-5-9(13)17/
    h6-8,21H,4-5H2,1-3H3,(H2,
    13,17)(H,14,18)(H,15,19)(
    H,16,20)/t7-,8-/m0/s1;
    FGSNBBSHVNLDMX-YUMQZZPRSA-N    		 CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)
    NCC(N)=O; CC(C)C[CH](C(=O)NO)C(=O)N[CH](
    C)C(=O)NCC(N)=O; O=C(N)CNC(=O)C(NC(=O)C(
    C(=O)NO)CC(C)C)C    		 N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide
    64
    01T
    CHEMBL1614722
    ZINC000064746549    		 4 C22 H30 N2 O2 InChI=1S/C22H30N2O2/c1-6-
    18-16(11-20(25)26)21(15-9
    -7-14(2)8-10-15)17(13-23)
    19(24-18)12-22(3,4)5/h7-1
    0H,6,11-13,23H2,1-5H3,(H,
    25,26);
    HQVOROHHYWZJLD-UHFFFAOYSA-N    		 CCc1nc(CC(C)(C)C)c(CN)c(c2ccc(C)cc2)c1CC
    (O)=O; CCc1c(c(c(c(n1)CC(C)(C)C)CN)c2ccc
    (cc2)C)CC(=O)O; O=C(O)Cc1c(nc(c(c1c2ccc(
    cc2)C)CN)CC(C)(C)C)CC    		 [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid;
    TAK-100
    65
    01U
    CHEMBL328540
    ZINC000008581390    		 0 C7 H7 N3 S InChI=1S/C7H7N3S/c8-4-1-2
    -5-6(3-4)11-7(9)10-5/h1-3
    H,8H2,(H2,9,10);
    HYBCFWFWKXJYFT-UHFFFAOYSA-N    		 Nc1sc2cc(N)ccc2n1; n1c2ccc(cc2sc1N)N; c1
    cc2c(cc1N)sc(n2)N    		 1,3-benzothiazole-2,6-diamine
    66
    01V
    CHEMBL12735
    ZINC000000167027    		 0 C7 H7 Cl2 N InChI=1S/C7H7Cl2N/c8-6-1-
    2-7(9)5(3-6)4-10/h1-3H,4,
    10H2;
    AKGJLIXNRPNPCH-UHFFFAOYSA-N    		 Clc1ccc(Cl)cc1CN; c1cc(c(cc1Cl)CN)Cl; NC
    c1cc(Cl)ccc1Cl    		 1-(2,5-dichlorophenyl)methanamine
    67
    01W
    ZINC000058623792    		 0 C10 H12 N4 O6 InChI=1S/C10H12N4O6/c11-7
    (10(15)16)3-4-12-8-2-1-6(
    13(17)18)5-9(8)14(19)20/h
    1-2,5,7,12H,3-4,11H2,(H,1
    5,16)/t7-/m0/s1;
    ZSHUSDSLXWTXDN-ZETCQYMHSA-N    		 N[CH](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-]
    )=O)C(O)=O; c1cc(c(cc1[N+](=O)[O-])[N+](
    =O)[O-])NCCC(C(=O)O)N; c1cc(c(cc1[N+](=O
    )[O-])[N+](=O)[O-])NCC[C@@H](C(=O)O)N; N
    [C@@H](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-
    ])=O)C(O)=O; [O-][N+](=O)c1ccc(NCCC(C([O
    -])=O)[NH3+])c(c1)[N+]([O-])=O    		 (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate
    68
    01X
    ZINC000098207738    		 0 C9 H10 Cl N O3 InChI=1S/C9H10ClNO3/c10-7
    -1-2-8(6(3-7)4-11)14-5-9(
    12)13/h1-3H,4-5,11H2,(H,1
    2,13);
    SXKBUHHKKNFJLT-UHFFFAOYSA-N    		 NCc1cc(Cl)ccc1OCC(O)=O; c1cc(c(cc1Cl)CN)
    OCC(=O)O; Clc1cc(c(OCC(=O)O)cc1)CN    		 [2-(aminomethyl)-4-chlorophenoxy]acetic acid
    69
    01Y
    ZINC000019428842    		 0 C7 H12 O3 InChI=1S/C7H12O3/c8-7(9)5
    -10-6-3-1-2-4-6/h6H,1-5H2
    ,(H,8,9);
    JPUGGGCNNKXYCU-UHFFFAOYSA-N    		 O=C(O)COC1CCCC1; C1CCC(C1)OCC(=O)O; OC(=
    O)COC1CCCC1    		 (cyclopentyloxy)acetic acid
    70
    01Z
    ZINC000002585659    		 0 C8 H14 O3 InChI=1S/C8H14O3/c9-8(10)
    6-11-7-4-2-1-3-5-7/h7H,1-
    6H2,(H,9,10);
    GOLVMRZULJWHGT-UHFFFAOYSA-N    		 C1CCC(CC1)OCC(=O)O; O=C(O)COC1CCCCC1; OC
    (=O)COC1CCCCC1    		 (cyclohexyloxy)acetic acid
    71
    020
    ZINC000004158473    		 1 C12 H9 F3 N2 O3 InChI=1S/C12H9F3N2O3/c13-
    12(14,15)8-3-4-10(11(6-8)
    17(18)19)16-7-9-2-1-5-20-
    9/h1-6,16H,7H2;
    RLLQMCBJNDRXGR-UHFFFAOYSA-N    		 c1cc(oc1)CNc2ccc(cc2[N+](=O)[O-])C(F)(F)
    F; [O-][N+](=O)c1cc(ccc1NCc2occc2)C(F)(F
    )F; FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2
    occc2    		 N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
    72
    021
    ZINC000001759505    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c9-7(10
    )5-8-6-3-1-2-4-6/h6,8H,1-
    5H2,(H,9,10);
    LRHRHAWNXCGABU-UHFFFAOYSA-N    		 OC(=O)CNC1CCCC1; O=C(O)CNC1CCCC1; C1CCC(
    C1)NCC(=O)O    		 N-cyclopentylglycine
    73
    022
    CHEMBL1738699
    DB12206
    ZINC000066156654    		 2 C24 H22 N4 O3 InChI=1S/C24H22N4O3/c1-16
    -14-18(24(25)31)4-9-21(16
    )28-20(8-11-23(29)30)7-10
    -22(28)17-2-5-19(6-3-17)2
    7-13-12-26-15-27/h2-7,9-1
    0,12-15H,8,11H2,1H3,(H2,2
    5,31)(H,29,30);
    YVPGZQLRPAGKLA-UHFFFAOYSA-N    		 O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc
    (C(=O)N)cc3)C; Cc1cc(ccc1n2c(ccc2c3ccc(c
    c3)n4ccnc4)CCC(=O)O)C(=O)N; Cc1cc(ccc1n2
    c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O    		 3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid;
    N6022
    74
    023
    CHEMBL1229516
    ZINC000003820678    		 6 C21 H33 N3 O4 InChI=1S/C21H33N3O4/c1-15
    (24(28)14-25)17(13-9-12-1
    6-10-7-6-8-11-16)19(26)23
    -18(20(27)22-5)21(2,3)4/h
    6-8,10-11,14-15,17-18,28H
    ,9,12-13H2,1-5H3,(H,22,27
    )(H,23,26)/t15-,17+,18+/m
    0/s1;
    GHVMTHKJUAOZJP-CGTJXYLNSA-N    		 C[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C
    (=O)NC)C(C)(C)C)N(C=O)O; CNC(=O)[CH](NC(
    =O)[CH](CCCc1ccccc1)[CH](C)N(O)C=O)C(C)(
    C)C; O=C(NC)C(NC(=O)C(CCCc1ccccc1)C(N(O)
    C=O)C)C(C)(C)C; CC(C(CCCc1ccccc1)C(=O)NC
    (C(=O)NC)C(C)(C)C)N(C=O)O; CNC(=O)[C@@H]
    (NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O
    )C(C)(C)C    		 N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHENYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE
    75
    024
    CHEMBL243940
    DB06829
    ZINC000016052432    		 1 C19 H20 Br N O5 S InChI=1S/C19H20BrNO5S/c20
    -15-16(26-10-14(22)23)18(
    19(24)25)27-17(15)11-5-4-
    8-13(9-11)21-12-6-2-1-3-7
    -12/h4-5,8-9,12,21H,1-3,6
    -7,10H2,(H,22,23)(H,24,25
    );
    RXDVFLTWXCTCEX-UHFFFAOYSA-N    		 OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCC
    CC3)c2; c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)
    C(=O)O)OCC(=O)O)Br; O=C(O)c3sc(c1cc(ccc1
    )NC2CCCCC2)c(Br)c3OCC(=O)O    		 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID
    76
    025
    ZINC000034241310    		 0 C7 H5 F3 O3 S InChI=1S/C7H5F3O3S/c8-7(9
    ,10)5-2-1-3-6(4-5)14(11,1
    2)13/h1-4H,(H,11,12,13);
    LVMOKIQHDKDNBI-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1)S(=O)(=O)O; c1cc(cc(c1
    )S(=O)(=O)O)C(F)(F)F; O[S](=O)(=O)c1cccc
    (c1)C(F)(F)F    		 3-(trifluoromethyl)benzenesulfonic acid
    77
    026
    ZINC000022029129    		 0 C7 H17 N3 InChI=1S/C7H17N3/c8-2-1-5
    -10-6-3-9-4-7-10/h9H,1-8H
    2;
    UVLSCMIEPPWCHZ-UHFFFAOYSA-N    		 C1CN(CCN1)CCCN; N1CCN(CCCN)CC1; NCCCN1CC
    NCC1    		 3-(piperazin-1-yl)propan-1-amine
    78
    027
    CHEMBL470736
    ZINC000034660407    		 1 C20 H27 N7 O InChI=1S/C20H27N7O/c1-13(
    2)27-20(28)17-12-15(26-9-
    7-25(4)8-10-26)5-6-16(17)
    19(24-27)21-18-11-14(3)22
    -23-18/h5-6,11-13H,7-10H2
    ,1-4H3,(H2,21,22,23,24);
    VLOGKAVNBJBYON-UHFFFAOYSA-N    		 O=C4N(N=C(Nc1nnc(c1)C)c3ccc(N2CCN(C)CC2)
    cc34)C(C)C; CC(C)N1N=C(Nc2cc(C)[nH]n2)c3
    ccc(cc3C1=O)N4CCN(C)CC4; Cc1cc(n[nH]1)NC
    2=NN(C(=O)c3c2ccc(c3)N4CCN(CC4)C)C(C)C    		 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
    79
    028
    CHEMBL55264
    DB06830
    ZINC000024951879    		 2 C7 H18 O7 P2 InChI=1S/C7H18O7P2/c1-2-3
    -4-5-6-7(8,15(9,10)11)16(
    12,13)14/h8H,2-6H2,1H3,(H
    2,9,10,11)(H2,12,13,14);
    IJEGNOYPWRBKAE-UHFFFAOYSA-N    		 O=P(O)(O)C(O)(CCCCCC)P(=O)(O)O; CCCCCCC(
    O)(P(=O)(O)O)P(=O)(O)O; CCCCCCC(O)([P](O
    )(O)=O)[P](O)(O)=O    		 (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
    80
    029    		 0 C9 H17 N3 O2 InChI=1S/C9H17N3O2/c10-9(
    11)12-5-6-1-3-7(4-2-6)8(1
    3)14/h6-7H,1-5H2,(H,13,14
    )(H4,10,11,12)/t6-,7+;
    JBRMEFWJFBHUKG-KNVOCYPGSA-N    		 NC(=N)NC[CH]1CC[CH](CC1)C(O)=O; C1CC(CCC
    1CNC(=N)N)C(=O)O; NC(=N)NC[C@@H]1CC[C@@H
    ](CC1)C(O)=O; [H]/N=C(\N)/NCC1CCC(CC1)C(
    =O)O; O=C(O)C1CCC(CNC(=[N@H])N)CC1    		 cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid
    81
    02A
    CHEMBL1165239
    ZINC000001698540    		 6 C4 H7 N O2 InChI=1S/C4H7NO2/c6-4(7)3
    -1-2-5-3/h3,5H,1-2H2,(H,6
    ,7)/t3-/m0/s1;
    IADUEWIQBXOCDZ-VKHMYHEASA-N    		 C1CN[C@@H]1C(=O)O; C1CNC1C(=O)O; OC(=O)[
    CH]1CCN1; OC(=O)[C@@H]1CCN1; O=C(O)C1NCC
    1    		 (2S)-azetidine-2-carboxylic acid
    82
    02B
    ZINC000098207739    		 0 C10 H14 O4 S InChI=1S/C10H14O4S/c1-6-5
    -9(14-4)7(2)8(3)10(6)15(1
    1,12)13/h5H,1-4H3,(H,11,1
    2,13);
    JDWREWOCOCHHOO-UHFFFAOYSA-N    		 O=S(=O)(O)c1c(c(c(OC)cc1C)C)C; COc1cc(C)
    c(c(C)c1C)[S](O)(=O)=O; Cc1cc(c(c(c1S(=O
    )(=O)O)C)C)OC    		 4-methoxy-2,3,6-trimethylbenzenesulfonic acid
    83
    02C
    ZINC000098207740    		 0 C5 H8 N4 S InChI=1S/C5H8N4S/c6-1-4-9
    -3(2-10-4)5(7)8/h2H,1,6H2
    ,(H3,7,8);
    KYXSOUQEUGTQGE-UHFFFAOYSA-N    		 c1c(nc(s1)CN)C(=N)N; [H]/N=C(/c1csc(n1)C
    N)\N; NCc1scc(n1)C(N)=N; n1c(C(=[N@H])N)
    csc1CN    		 2-(aminomethyl)-1,3-thiazole-4-carboximidamide
    84
    02D    		 0 C6 H9 N3 S InChI=1S/C6H9N3S/c7-3-4-1
    -2-5(10-4)6(8)9/h1-2H,3,7
    H2,(H3,8,9);
    BOBPPWFJOKHRKZ-UHFFFAOYSA-N    		 c1cc(sc1CN)C(=N)N; NCc1sc(cc1)C(N)=N; [H
    ]/N=C(/c1ccc(s1)CN)\N; [N@H]=C(N)c1sc(cc
    1)CN    		 5-(aminomethyl)thiophene-2-carboximidamide
    85
    02E
    ZINC000098207742    		 0 C17 H22 N O5 P InChI=1S/C17H22NO5P/c1-21
    -14-8-13-17(18)24(19,20,2
    2-15-9-4-2-5-10-15)23-16-
    11-6-3-7-12-16/h2-12,14,1
    7,19-20H,13,18H2,1H3/b14-
    8+/t17-/m0/s1;
    UDSHKAAJKDFNDC-AAKUMTKESA-N    		 OP(Oc1ccccc1)(Oc2ccccc2)(O)C(N)C\C=C\OC;
    COC=CC[CH](N)[P](O)(O)(Oc1ccccc1)Oc2ccc
    cc2; COC=CCC(N)P(O)(O)(Oc1ccccc1)Oc2cccc
    c2; CO\C=C\C[C@@H](N)[P](O)(O)(Oc1ccccc1
    )Oc2ccccc2; CO/C=C/C[C@@H](N)P(O)(O)(Oc1
    ccccc1)Oc2ccccc2    		 (E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-methoxy-but-3-en-1-amine
    86
    02F
    ZINC000098207743    		 0 C5 H14 N O4 P InChI=1S/C5H14NO4P/c1-10-
    4-2-3-5(6)11(7,8)9/h5H,2-
    4,6H2,1H3,(H2,7,8,9)/t5-/
    m0/s1;
    PXJTVTLKYWDWLN-YFKPBYRVSA-N    		 COCCC[C@@H](N)P(=O)(O)O; COCCC[CH](N)[P]
    (O)(O)=O; O=P(O)(O)C(N)CCCOC; COCCCC(N)P
    (=O)(O)O; COCCC[C@@H](N)[P](O)(O)=O    		 [(1S)-1-amino-4-methoxybutyl]phosphonic acid
    87
    02G
    ZINC000098207744    		 0 C7 H12 O3 S InChI=1S/C7H12O3S/c8-6(5-
    7(9)10)3-1-2-4-11/h1,3,6,
    8,11H,2,4-5H2,(H,9,10)/b3
    -1+/t6-/m1/s1;
    UNSBLAMOMWTOIP-OFRQFNDLSA-N    		 C(CS)C=CC(CC(=O)O)O; O[C@@H](CC(O)=O)\C=
    C\CCS; O=C(O)CC(O)/C=C/CCS; O[CH](CC(O)=
    O)C=CCCS; C(CS)/C=C/[C@H](CC(=O)O)O    		 (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
    88
    02H
    ZINC000098207745    		 0 C23 H27 N3 O InChI=1S/C23H27N3O/c24-21
    (13-17-5-2-1-3-6-17)15-23
    (27)22(25)14-18-8-10-19(1
    1-9-18)20-7-4-12-26-16-20
    /h1-12,16,21-23,27H,13-15
    ,24-25H2/t21-,22-,23-/m0/
    s1;
    WMWFJAPKMZNXGW-VABKMULXSA-N    		 c1ccc(cc1)C[C@@H](C[C@@H]([C@H](Cc2ccc(c
    c2)c3cccnc3)N)O)N; N[C@H](C[C@H](O)[C@@H
    ](N)Cc1ccc(cc1)c2cccnc2)Cc3ccccc3; c1ccc
    (cc1)CC(CC(C(Cc2ccc(cc2)c3cccnc3)N)O)N;
    OC(CC(N)Cc1ccccc1)C(N)Cc3ccc(c2cccnc2)cc
    3; N[CH](C[CH](O)[CH](N)Cc1ccc(cc1)c2ccc
    nc2)Cc3ccccc3    		 (2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phenyl]hexan-3-ol
    89
    02I
    ZINC000098207746    		 0 C10 H12 N5 O6 P InChI=1S/C10H12N5O6P/c11-
    8-5-9(13-2-12-8)15-4-1-3(
    16)6(20-4)7(10(15)14-5)21
    -22(17,18)19/h2-4,6-7,16H
    ,1H2,(H2,11,12,13)(H2,17,
    18,19)/t3-,4+,6-,7+/m0/s1;
    CFRPMSDTAMOMAA-VYFZPWGTSA-N    		 c1nc(c2c(n1)n3c(n2)[C@@H]([C@@H]4[C@H](C
    [C@H]3O4)O)OP(=O)(O)O)N; Nc1ncnc2n3[C@H]
    4C[C@H](O)[C@H](O4)[C@@H](O[P](O)(O)=O)c
    3nc12; Nc1ncnc2n3[CH]4C[CH](O)[CH](O4)[C
    H](O[P](O)(O)=O)c3nc12; c1nc(c2c(n1)n3c(
    n2)C(C4C(CC3O4)O)OP(=O)(O)O)N; O=P(O)(O)
    OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4    		 (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
    90
    02J
    ZINC000000158679    		 0 C5 H5 N O3 InChI=1S/C5H5NO3/c1-3-2-4
    (5(7)8)6-9-3/h2H,1H3,(H,7
    ,8);
    BNMPIJWVMVNSRD-UHFFFAOYSA-N    		 O=C(O)c1noc(c1)C; Cc1onc(c1)C(O)=O; Cc1c
    c(no1)C(=O)O    		 5-methyl-1,2-oxazole-3-carboxylic acid
    91
    02K
    CHEMBL559934
    ZINC000000116197    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c8-7(6(
    9)10)4-2-1-3-5-7/h1-5,8H2
    ,(H,9,10);
    WOXWUZCRWJWTRT-UHFFFAOYSA-N    		 O=C(O)C1(N)CCCCC1; C1CCC(CC1)(C(=O)O)N;
    NC1(CCCCC1)C(O)=O    		 1-aminocyclohexanecarboxylic acid
    92
    02L
    ZINC000098207747    		 0 C9 H18 N2 O3 InChI=1S/C9H18N2O3/c1-9(2
    ,3)5-11-7(12)4-6(10)8(13)
    14/h6H,4-5,10H2,1-3H3,(H,
    11,12)(H,13,14)/t6-/m0/s1;
    KANDDIFOWGGKRK-LURJTMIESA-N    		 CC(C)(C)CNC(=O)C[CH](N)C(O)=O; CC(C)(C)C
    NC(=O)C[C@@H](C(=O)O)N; CC(C)(C)CNC(=O)C
    [C@H](N)C(O)=O; CC(C)(C)CNC(=O)CC(C(=O)O
    )N; O=C(NCC(C)(C)C)CC(N)C(=O)O    		 N-(2,2-dimethylpropyl)-L-asparagine;
    N-beta-neopentyl asparagine
    93
    02N
    CHEMBL273483
    ZINC000001680684    		 1 C8 H11 N InChI=1S/C8H11N/c1-7-2-4-
    8(6-9)5-3-7/h2-5H,6,9H2,1
    H3;
    HMTSWYPNXFHGEP-UHFFFAOYSA-N    		 NCc1ccc(cc1)C; Cc1ccc(CN)cc1; Cc1ccc(cc1
    )CN    		 1-(4-methylphenyl)methanamine
    94
    02O
    ZINC000098207748    		 0 C9 H15 N3 O3 InChI=1S/C9H15N3O3/c1-9(2
    ,3)8-11-6(15-12-8)4-5(10)
    7(13)14/h5H,4,10H2,1-3H3,
    (H,13,14)/t5-/m0/s1;
    MOCSHHCILAILMH-YFKPBYRVSA-N    		 CC(C)(C)c1nc(on1)C[C@@H](C(=O)O)N; CC(C)
    (C)c1noc(C[C@H](N)C(O)=O)n1; CC(C)(C)c1n
    oc(C[CH](N)C(O)=O)n1; CC(C)(C)c1nc(on1)C
    C(C(=O)O)N; O=C(O)C(N)Cc1nc(no1)C(C)(C)C    		 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine
    95
    02P
    ZINC000095920603    		 1 C21 H26 Cl N4 O2 InChI=1S/C21H25ClN4O2/c1-
    25-11-9-16(22)13-17(25)14
    -24-20(27)19-8-5-10-26(19
    )21(28)18(23)12-15-6-3-2-
    4-7-15/h2-4,6-7,9,11,13,1
    8-19H,5,8,10,12,14,23H2,1
    H3/p+1/t18-,19+/m1/s1;
    BNDOLKJAONQVEV-MOPGFXCFSA-O    		 O=C(NCc1[n+](ccc(Cl)c1)C)C3N(C(=O)C(N)Cc
    2ccccc2)CCC3; C[n+]1ccc(cc1CNC(=O)C2CCCN
    2C(=O)C(Cc3ccccc3)N)Cl; C[n+]1ccc(Cl)cc1
    CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc
    3; C[n+]1ccc(cc1CNC(=O)[C@@H]2CCCN2C(=O)
    [C@@H](Cc3ccccc3)N)Cl; C[n+]1ccc(Cl)cc1C
    NC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3    		 D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide
    96
    02Q
    CHEMBL2252086
    ZINC000000396095    		 2 C10 H12 O2 InChI=1S/C10H12O2/c1-8-4-
    2-3-5-9(8)6-7-10(11)12/h2
    -5H,6-7H2,1H3,(H,11,12);
    JIRKNEAMPYVPTD-UHFFFAOYSA-N    		 Cc1ccccc1CCC(=O)O; O=C(O)CCc1ccccc1C; Cc
    1ccccc1CCC(O)=O    		 3-(2-methylphenyl)propanoic acid
    97
    02R
    CHEMBL12712
    ZINC000000157592    		 0 C7 H8 Cl N InChI=1S/C7H8ClN/c8-7-4-2
    -1-3-6(7)5-9/h1-4H,5,9H2;
    KDDNKZCVYQDGKE-UHFFFAOYSA-N    		 c1ccc(c(c1)CN)Cl; Clc1ccccc1CN; NCc1cccc
    c1Cl    		 1-(2-chlorophenyl)methanamine
    98
    02S
    CHEMBL3134411
    ZINC000000169677    		 1 C14 H12 O3 InChI=1S/C14H12O3/c15-14(
    16)12-6-8-13(9-7-12)17-10
    -11-4-2-1-3-5-11/h1-9H,10
    H2,(H,15,16);
    AQSCHALQLXXKKC-UHFFFAOYSA-N    		 OC(=O)c1ccc(OCc2ccccc2)cc1; c1ccc(cc1)CO
    c2ccc(cc2)C(=O)O; O=C(O)c2ccc(OCc1ccccc1
    )cc2    		 4-(benzyloxy)benzoic acid
    99
    02T
    ZINC000000165948    		 0 C6 H9 N S InChI=1S/C6H9NS/c1-5-2-3-
    8-6(5)4-7/h2-3H,4,7H2,1H3;
    SWZNXCABBUKIPZ-UHFFFAOYSA-N    		 Cc1ccsc1CN; s1c(c(cc1)C)CN 1-(3-methylthiophen-2-yl)methanamine
    100
    02U    		 0 C17 H32 O2 InChI=1S/C17H32O2/c1-3-16
    (2)14-12-10-8-6-4-5-7-9-1
    1-13-15-17(18)19/h6,8,16H
    ,3-5,7,9-15H2,1-2H3,(H,18
    ,19);
    JSOOUDKFWVPPEF-UHFFFAOYSA-N    		 O=C(O)CCCCCCC/C=C/CCCC(C)CC; CCC(C)CCCC=
    CCCCCCCCC(O)=O; CCC(C)CCCC=CCCCCCCCC(=O)
    O    		 14-methylhexadec-9-enoic acid
    101
    02V
    ZINC000098207751    		 0 C9 H11 N O4 InChI=1S/C9H11NO4/c1-10-8
    (9(13)14)5-2-3-6(11)7(12)
    4-5/h2-4,8,10-12H,1H3,(H,
    13,14)/t8-/m0/s1;
    PGFNASLHURMLBI-QMMMGPOBSA-N    		 CN[CH](C(O)=O)c1ccc(O)c(O)c1; CN[C@H](C(
    O)=O)c1ccc(O)c(O)c1; O=C(O)C(c1cc(O)c(O)
    cc1)NC; CNC(c1ccc(c(c1)O)O)C(=O)O; CN[C@
    @H](c1ccc(c(c1)O)O)C(=O)O    		 (2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid
    102
    02W
    ZINC000003888453    		 0 C10 H13 N3 InChI=1S/C10H13N3/c1-8-12
    -9-4-2-3-5-10(9)13(8)7-6-
    11/h2-5H,6-7,11H2,1H3;
    UREWYRDRWNMMAZ-UHFFFAOYSA-N    		 n2c1ccccc1n(c2C)CCN; Cc1nc2ccccc2n1CCN 2-(2-methyl-1H-benzimidazol-1-yl)ethanamine
    103
    02X
    ZINC000002046447    		 0 C7 H12 O4 InChI=1S/C7H12O4/c1-4(2)5
    (7(10)11)3-6(8)9/h4-5H,3H
    2,1-2H3,(H,8,9)(H,10,11)/
    t5-/m0/s1;
    RKAFKUROUOLPOL-YFKPBYRVSA-N    		 CC(C)[C@H](CC(O)=O)C(O)=O; CC(C)[C@H](CC
    (=O)O)C(=O)O; CC(C)C(CC(=O)O)C(=O)O; O=C
    (O)C(CC(=O)O)C(C)C; CC(C)[CH](CC(O)=O)C(
    O)=O    		 (2S)-2-(propan-2-yl)butanedioic acid
    104
    02Y
    ZINC000003869359    		 0 C6 H10 N3 O3 InChI=1S/C6H9N3O3/c7-5(6(
    11)12)2-1-4(10)3-9-8/h5H,
    1-3,7H2/p+1/t5-/m0/s1;
    UUTYCZUIECRVAL-YFKPBYRVSA-O    		 N[CH](CCC(=O)C[N+]#N)C(O)=O; N[C@@H](CCC
    (=O)C[N+]#N)C(O)=O; C(CC(=O)C[N+]#N)C(C(
    =O)O)N; O=C(CCC(N)C(=O)O)C[N+]#N; C(CC(=
    O)C[N+]#N)[C@@H](C(=O)O)N    		 6-diazonio-5-oxo-L-norleucine
    105
    02Z
    CHEMBL2377833
    ZINC000068572056    		 1 C10 H10 N4 O S InChI=1S/C10H10N4OS/c11-8
    -7(9(12)15)16-10(14-8)13-
    6-4-2-1-3-5-6/h1-5H,11H2,
    (H2,12,15)(H,13,14);
    NLHYHLPSUOFMHW-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nc(c(s2)C(=O)N)N; NC(=O)c1s
    c(Nc2ccccc2)nc1N; O=C(c1sc(nc1N)Nc2ccccc
    2)N    		 4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide
    106
    030
    ZINC000098207752    		 0 C8 H12 O5 InChI=1S/C8H12O5/c9-6-3-1
    2-7-2-4(1-5(6)7)13-8(10)1
    1/h4-7,9H,1-3H2,(H,10,11)
    /t4-,5-,6+,7-/m1/s1;
    QZRYMCLGPOUYKP-MVIOUDGNSA-N    		 C1[C@H](C[C@@H]2[C@H]1[C@H](CO2)O)OC(=O)
    O; O=C(O)OC2CC1C(OCC1O)C2; O[C@H]1CO[C@@
    H]2C[C@@H](C[C@H]12)OC(O)=O; C1C(CC2C1C(
    CO2)O)OC(=O)O; O[CH]1CO[CH]2C[CH](C[CH]1
    2)OC(O)=O    		 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl hydrogen carbonate
    107
    031
    CHEMBL502946
    ZINC000006717049    		 13 C30 H39 N3 O8 S InChI=1S/C30H39N3O8S/c1-3
    9-23-8-10-25(11-9-23)42(3
    7,38)33(18-22-7-12-29(35)
    31-22)19-27(34)26(15-20-5
    -3-2-4-6-20)32-30(36)41-2
    4-16-21-13-14-40-28(21)17
    -24/h2-6,8-11,21-22,24,26
    -28,34H,7,12-19H2,1H3,(H,
    31,35)(H,32,36)/t21-,22+,
    24+,26-,27+,28+/m0/s1;
    RPIALZPTIFOQGC-CXLNPQPMSA-N    		 COc1ccc(cc1)S(=O)(=O)[N@@](C[C@H]2CCC(=O
    )N2)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@@H]
    4C[C@@H]5CCO[C@@H]5C4)O; O=C1NC(CC1)CN(S
    (=O)(=O)c2ccc(OC)cc2)CC(O)C(NC(=O)OC4CC3
    C(OCC3)C4)Cc5ccccc5; COc1ccc(cc1)S(=O)(=
    O)N(CC2CCC(=O)N2)CC(C(Cc3ccccc3)NC(=O)OC
    4CC5CCOC5C4)O; COc1ccc(cc1)[S](=O)(=O)N(
    C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3
    C[C@@H]4CCO[C@@H]4C3)C[C@H]5CCC(=O)N5; C
    Oc1ccc(cc1)[S](=O)(=O)N(C[CH](O)[CH](Cc2
    ccccc2)NC(=O)O[CH]3C[CH]4CCO[CH]4C3)C[CH
    ]5CCC(=O)N5    		 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate
    108
    032
    CHEMBL1229517
    DB08881
    ZINC000052509366    		 5 C23 H18 Cl F2 N3 O3 S InChI=1S/C23H18ClF2N3O3S/
    c1-2-9-33(31,32)29-19-8-7
    -18(25)20(21(19)26)22(30)
    17-12-28-23-16(17)10-14(1
    1-27-23)13-3-5-15(24)6-4-
    13/h3-8,10-12,29H,2,9H2,1
    H3,(H,27,28);
    GPXBXXGIAQBQNI-UHFFFAOYSA-N    		 CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH
    ]c3ncc(cc23)c4ccc(Cl)cc4; CCCS(=O)(=O)Nc
    1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(
    cc4)Cl)F; O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3
    c2cc(cnc2nc3)c4ccc(Cl)cc4)CCC    		 N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide;
    Vemurafenib;
    PLX4032
    109
    033
    CHEMBL187523
    ZINC000016051751    		 4 C26 H24 N2 O6 S InChI=1S/C26H24N2O6S/c1-1
    6(2)24(26(30)31)28-35(32,
    33)21-13-9-18(10-14-21)17
    -7-11-20(12-8-17)27-25(29
    )23-15-19-5-3-4-6-22(19)3
    4-23/h3-16,24,28H,1-2H3,(
    H,27,29)(H,30,31)/t24-/m0
    /s1;
    HJFONKSERLWIGE-DEOSSOPVSA-N    		 CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(N
    C(=O)c3oc4ccccc4c3)cc2)C(O)=O; CC(C)[C@@
    H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)
    NC(=O)c3cc4ccccc4o3; CC(C)C(C(=O)O)NS(=O
    )(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4cccc
    c4o3; CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2
    ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O; O=C(
    O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)
    c4oc3ccccc3c4)C(C)C    		 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE;
    WAY033
    110
    034
    CHEMBL1835049
    ZINC000072125913    		 1 C28 H22 Cl2 N2 O4 InChI=1S/C28H22Cl2N2O4/c1
    -15(2)27-20(26(32-36-27)2
    5-21(29)4-3-5-22(25)30)14
    -35-19-9-6-16(7-10-19)17-
    8-11-23-18(12-17)13-24(31
    -23)28(33)34/h3-13,15,31H
    ,14H2,1-2H3,(H,33,34);
    RYEIPXVNZXWZFN-UHFFFAOYSA-N    		 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc
    3)c4ccc5c(c4)cc([nH]5)C(=O)O; O=C(O)c2nc
    1ccc(cc1c2)c5ccc(OCc4c(onc4c3c(Cl)cccc3C
    l)C(C)C)cc5; CC(C)c1onc(c1COc2ccc(cc2)c3
    ccc4[nH]c(cc4c3)C(O)=O)c5c(Cl)cccc5Cl    		 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
    111
    035
    ZINC000064746551    		 2 C7 H16 O10 P2 InChI=1S/C7H16O10P2/c8-7(
    9)6(17-19(13,14)15)4-2-1-
    3-5-16-18(10,11)12/h6H,1-
    5H2,(H,8,9)(H2,10,11,12)(
    H2,13,14,15)/t6-/m0/s1;
    OZYHUBGACYJJJF-LURJTMIESA-N    		 C(CCC(C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O; C(
    CC[C@@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O;
    OC(=O)[C@H](CCCCCO[P](O)(O)=O)O[P](O)(O
    )=O; OC(=O)[CH](CCCCCO[P](O)(O)=O)O[P](O
    )(O)=O; O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O
    )O    		 (2S)-2,7-bis(phosphonooxy)heptanoic acid
    112
    036
    ZINC000064746553    		 2 C7 H16 O10 P2 InChI=1S/C7H16O10P2/c8-7(
    9)6(17-19(13,14)15)4-2-1-
    3-5-16-18(10,11)12/h6H,1-
    5H2,(H,8,9)(H2,10,11,12)(
    H2,13,14,15)/t6-/m1/s1;
    OZYHUBGACYJJJF-ZCFIWIBFSA-N    		 C(CCC(C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O; C(
    CC[C@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O;
    OC(=O)[CH](CCCCCO[P](O)(O)=O)O[P](O)(O)=
    O; O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O; O
    C(=O)[C@@H](CCCCCO[P](O)(O)=O)O[P](O)(O)
    =O    		 (2R)-2,7-bis(phosphonooxy)heptanoic acid
    113
    037
    ZINC000008699297    		 0 C8 H13 N O2 InChI=1S/C8H13NO2/c10-8(1
    1)7-6-3-1-2-5(6)4-9-7/h5-
    7,9H,1-4H2,(H,10,11)/t5-,
    6-,7-/m0/s1;
    KWRNCAUXSJOYQO-ACZMJKKPSA-N    		 C1C[C@H]2CN[C@@H]([C@H]2C1)C(=O)O; OC(=O
    )[C@H]1NC[C@@H]2CCC[C@H]12; OC(=O)[CH]1N
    C[CH]2CCC[CH]12; O=C(O)C1NCC2CCCC12; C1C
    C2CNC(C2C1)C(=O)O    		 (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid
    114
    038
    CHEMBL1229518
    ZINC000058638430    		 3 C34 H46 N10 O8 InChI=1S/C34H46N10O8/c1-1
    9(2)15-25(39-30(47)26(20(
    3)4)40-28(45)24(35)17-36-
    31(48)27-41-43-44-42-27)2
    9(46)37-18-34(52,14-13-21
    -9-6-5-7-10-21)33(51)38-2
    3-12-8-11-22(16-23)32(49)
    50/h5-12,16,19-20,24-26,5
    2H,13-15,17-18,35H2,1-4H3
    ,(H,36,48)(H,37,46)(H,38,
    51)(H,39,47)(H,40,45)(H,4
    9,50)(H,41,42,43,44)/t24-
    ,25-,26-,34+/m0/s1;
    FZZOBXKGDCMGAL-NAJARDBOSA-N    		 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)
    CNC(=O)c1[nH]nnn1)C(C)C)C(=O)NC[C@](O)(C
    Cc2ccccc2)C(=O)Nc3cccc(c3)C(O)=O; CC(C)C
    [CH](NC(=O)[CH](NC(=O)[CH](N)CNC(=O)c1[n
    H]nnn1)C(C)C)C(=O)NC[C](O)(CCc2ccccc2)C(
    =O)Nc3cccc(c3)C(O)=O; CC(C)C[C@@H](C(=O)
    NC[C@](CCc1ccccc1)(C(=O)Nc2cccc(c2)C(=O)
    O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O
    )c3[nH]nnn3)N; CC(C)CC(C(=O)NCC(CCc1cccc
    c1)(C(=O)Nc2cccc(c2)C(=O)O)O)NC(=O)C(C(C
    )C)NC(=O)C(CNC(=O)c3[nH]nnn3)N
    115
    039
    CHEMBL1213083
    DB06831
    ZINC000016052698    		 2 C21 H15 Cl N6 O2 S InChI=1S/C21H15ClN6O2S/c1
    -30-15-8-3-2-7-14(15)28-1
    6(27-13-6-4-5-12(22)17(13
    )21(28)29)9-31-20-18-19(2
    4-10-23-18)25-11-26-20/h2
    -8,10-11H,9H2,1H3,(H,23,2
    4,25,26);
    UMMYTDJYDSTEMB-UHFFFAOYSA-N    		 Clc2cccc3N=C(N(c1ccccc1OC)C(=O)c23)CSc5n
    cnc4c5ncn4; COc1ccccc1N2C(=O)c3c(Cl)cccc
    3N=C2CSc4ncnc5[nH]cnc45; COc1ccccc1N2C(=
    Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4    		 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE;
    PIK-39
    116
    03A
    ZINC000098207753    		 0 C9 H16 N2 O2 InChI=1S/C9H16N2O2/c1-2-3
    -7(10)8(12)9(13)11-6-4-5-
    6/h6-7H,2-5,10H2,1H3,(H,1
    1,13)/t7-/m0/s1;
    FTXZHTIVOPMXBI-ZETCQYMHSA-N    		 CCC[C@H](N)C(=O)C(=O)NC1CC1; O=C(C(=O)NC
    1CC1)C(N)CCC; CCCC(C(=O)C(=O)NC1CC1)N; C
    CC[CH](N)C(=O)C(=O)NC1CC1    		 (3S)-3-amino-N-cyclopropyl-2-oxohexanamide
    117
    03B
    CHEMBL2159737
    ZINC000150339202    		 1 C47 H50 Cl N7 O6 S2 InChI=1S/C47H50ClN7O6S2/c
    1-32-44(47(56)57)45(46(52
    (32)4)33-13-15-35(48)16-1
    4-33)34-9-8-10-39(29-34)5
    4-27-25-53(26-28-54)38-19
    -17-36(18-20-38)50-63(60,
    61)41-21-22-42(43(30-41)5
    5(58)59)49-37(23-24-51(2)
    3)31-62-40-11-6-5-7-12-40
    /h5-22,29-30,37,49-50H,23
    -28,31H2,1-4H3,(H,56,57)/
    t37-/m1/s1;
    IUXZRSUDCUOHPK-DIPNUNPCSA-N    		 Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CC
    N(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+
    ](=O)[O-])NC(CCN(C)C)CSc7ccccc7)C(=O)O;
    Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CC
    N(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+
    ](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7)C(=O
    )O; CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N
    +]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(C
    C4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(
    Cl)cc7; CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc
    2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CC
    N(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7c
    cc(Cl)cc7; [O-][N+](=O)c2cc(ccc2NC(CCN(C
    )C)CSc1ccccc1)S(=O)(=O)Nc3ccc(cc3)N7CCN(
    c6cccc(c5c(c4ccc(Cl)cc4)n(c(c5C(=O)O)C)C
    )c6)CC7    		 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid
    118
    03C
    ZINC000058638431    		 1 C23 H26 N4 O3 S InChI=1S/C23H26N4O3S/c1-1
    6-6-3-4-9-21(16)27-23(24)
    20(15-25-27)22(28)19-8-5-
    7-18(14-19)17-10-12-26(13
    -11-17)31(2,29)30/h3-9,14
    -15,17H,10-13,24H2,1-2H3;
    KOCQZKPUMDARNV-UHFFFAOYSA-N    		 Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(
    CC4)[S](C)(=O)=O; O=S(=O)(N4CCC(c3cccc(C
    (=O)c1c(N)n(nc1)c2ccccc2C)c3)CC4)C; Cc1c
    cccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)
    S(=O)(=O)C)N    		 [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
    119
    03D
    ZINC000003917041    		 2 C30 H49 N O5 InChI=1S/C30H49NO5/c1-20(
    2)15-28(34)29(35)25(17-21
    -9-5-3-6-10-21)31-30(36)2
    4(16-23-13-14-23)19-27(33
    )26(32)18-22-11-7-4-8-12-
    22/h4,7-8,11-12,20-21,23-
    29,32-35H,3,5-6,9-10,13-1
    9H2,1-2H3,(H,31,36)/t24-,
    25+,26+,27+,28+,29-/m1/s1;
    LRMIUNSMKAGCAH-ZGLCPUQGSA-N    		 O=C(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2
    )CC(O)C(O)Cc3ccccc3; CC(C)C[CH](O)[CH](O
    )[CH](CC1CCCCC1)NC(=O)[CH](CC2CC2)C[CH](
    O)[CH](O)Cc3ccccc3; CC(C)C[C@@H]([C@@H](
    [C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@@
    H]([C@H](Cc3ccccc3)O)O)O)O; CC(C)C[C@H](
    O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC
    2CC2)C[C@H](O)[C@@H](O)Cc3ccccc3; CC(C)C
    C(C(C(CC1CCCCC1)NC(=O)C(CC2CC2)CC(C(Cc3c
    cccc3)O)O)O)O    		 (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
    120
    03E
    ZINC000004202420    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c9-8(7(
    10)11)5-3-1-2-4-6-8/h1-6,
    9H2,(H,10,11);
    IINRZEIPFQHEAP-UHFFFAOYSA-N    		 C1CCCC(CC1)(C(=O)O)N; NC1(CCCCCC1)C(O)=O
    ; O=C(O)C1(N)CCCCCC1    		 1-aminocycloheptanecarboxylic acid
    121
    03F
    ZINC000085552424    		 1 C42 H79 N O8 InChI=1S/C42H79NO8/c1-3-5
    -7-9-11-13-15-17-18-20-22
    -24-26-28-30-32-38(46)43-
    35(34-50-42-41(49)40(48)3
    9(47)37(33-44)51-42)36(45
    )31-29-27-25-23-21-19-16-
    14-12-10-8-6-4-2/h17-18,2
    9,31,35-37,39-42,44-45,47
    -49H,3-16,19-28,30,32-34H
    2,1-2H3,(H,43,46)/b18-17-
    ,31-29+/t35-,36+,37+,39+,
    40-,41+,42+/m0/s1;
    MVGFIPNJBNBHNC-HVFXMTMESA-N    		 CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C
    @@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=
    O)CCCCCCC/C=C\CCCCCCCC)O; CCCCCCCCCCCCCC
    =CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCC
    CCCC=CCCCCCCCC)O; O=C(NC(COC1OC(C(O)C(O)
    C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC\C=
    C/CCCCCCCC; CCCCCCCCCCCCCC=C[CH](O)[CH](
    CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(
    =O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCC/C=C
    /[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H
    ](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CC
    CCCCCC    		 (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide;
    N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine
    122
    03G
    CHEMBL254781
    ZINC000001780082    		 2 C17 H24 Cl N3 O2 InChI=1S/C17H24ClN3O2/c1-
    16(2)9-13(10-17(3,4)21-16
    )20-15(23)14(22)19-12-7-5
    -11(18)6-8-12/h5-8,13,21H
    ,9-10H2,1-4H3,(H,19,22)(H
    ,20,23);
    ZKXLQCIOURANAD-UHFFFAOYSA-N    		 Clc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)
    (C)C; CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2cc
    c(cc2)Cl)C; CC1(C)CC(CC(C)(C)N1)NC(=O)C(
    =O)Nc2ccc(Cl)cc2    		 N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide;
    NBD-556
    123
    03H
    ZINC000002507430    		 2 C6 H11 Cl O2 InChI=1S/C6H11ClO2/c1-4(2
    )3-5(7)6(8)9/h4-5H,3H2,1-
    2H3,(H,8,9)/t5-/m0/s1;
    CBQBIPRPIHIKPW-YFKPBYRVSA-N    		 CC(C)C[C@@H](C(=O)O)Cl; CC(C)CC(C(=O)O)C
    l; CC(C)C[CH](Cl)C(O)=O; CC(C)C[C@H](Cl)
    C(O)=O; ClC(C(=O)O)CC(C)C    		 (2S)-2-chloro-4-methylpentanoic acid;
    (S)-alpha-chloroisocaproate
    124
    03I
    CHEMBL1956144
    ZINC000073298364    		 2 C25 H34 N2 O6 S InChI=1S/C25H34N2O6S/c1-2
    5(24(28)26-29,34(2,30)31)
    13-12-20-4-6-21(7-5-20)22
    -8-10-23(11-9-22)33-17-3-
    14-27-15-18-32-19-16-27/h
    4-11,29H,3,12-19H2,1-2H3,
    (H,26,28)/t25-/m1/s1;
    GGIDQMXKOSYOHO-RUZDIDTESA-N    		 C[C](CCc1ccc(cc1)c2ccc(OCCCN3CCOCC3)cc2)
    (C(=O)NO)[S](C)(=O)=O; C[C@@](CCc1ccc(cc
    1)c2ccc(OCCCN3CCOCC3)cc2)(C(=O)NO)[S](C)
    (=O)=O; O=S(=O)(C)C(C(=O)NO)(C)CCc1ccc(c
    c1)c3ccc(OCCCN2CCOCC2)cc3; CC(CCc1ccc(cc
    1)c2ccc(cc2)OCCCN3CCOCC3)(C(=O)NO)S(=O)(
    =O)C; C[C@@](CCc1ccc(cc1)c2ccc(cc2)OCCCN
    3CCOCC3)(C(=O)NO)S(=O)(=O)C    		 (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(morpholin-4-yl)propoxy]biphenyl-4-yl}butanamide
    125
    03J
    ZINC000098207754    		 0 C19 H16 O2 S InChI=1S/C19H16O2S/c20-19
    (21)11-8-14-6-9-16(10-7-1
    4)18-12-17(13-22-18)15-4-
    2-1-3-5-15/h1-7,9-10,12-1
    3H,8,11H2,(H,20,21);
    CZIRGEGHXBDKME-UHFFFAOYSA-N    		 OC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3; c1c
    cc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)O; O=C(
    O)CCc3ccc(c2scc(c1ccccc1)c2)cc3    		 3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid
    126
    03K
    CHEMBL325606
    ZINC000013580440    		 1 C14 H14 N4 O2 InChI=1S/C14H14N4O2/c15-1
    3(19)9-3-5-10(6-4-9)14(20
    )16-12-7-11(17-18-12)8-1-
    2-8/h3-8H,1-2H2,(H2,15,19
    )(H2,16,17,18,20);
    HGEJNHUGVPFHIF-UHFFFAOYSA-N    		 O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3; NC
    (=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3; c
    1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3    		 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide
    127
    03L
    ZINC000095920808    		 1 C21 H14 Cl3 N O3 S InChI=1S/C21H14Cl3NO3S/c2
    2-12-8-9-19(17(24)10-12)2
    9-18-7-3-6-16(23)15(18)11
    -25-20(26)13-4-1-2-5-14(1
    3)21(27)28/h1-10H,11H2,(H
    ,25,26)(H,27,28);
    HLWGMGIORMMWMJ-UHFFFAOYSA-N    		 Clc3cc(Cl)ccc3Sc1cccc(Cl)c1CNC(=O)c2cccc
    c2C(=O)O; OC(=O)c1ccccc1C(=O)NCc2c(Cl)cc
    cc2Sc3ccc(Cl)cc3Cl; c1ccc(c(c1)C(=O)NCc2
    c(cccc2Cl)Sc3ccc(cc3Cl)Cl)C(=O)O    		 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid
    128
    03M
    CHEMBL5267044
    ZINC000098207755    		 16 C20 H14 Cl F2 N3 O2 InChI=1S/C20H14ClF2N3O2/c
    1-10-14(21)4-3-13-12(8-24
    -18(10)13)7-17-19(27)26(2
    0(28)25-17)9-11-2-5-15(22
    )16(23)6-11/h2-8,24H,9H2,
    1H3,(H,25,28)/b17-7-;
    OEXMEVPQEPHTAQ-IDUWFGFVSA-N    		 Clc1ccc2c(c1C)ncc2/C=C3/C(=O)N(C(=O)N3)C
    c4cc(F)c(F)cc4; Cc1c(ccc2c1[nH]cc2C=C3C(
    =O)N(C(=O)N3)Cc4ccc(c(c4)F)F)Cl; Cc1c(Cl
    )ccc2c(c[nH]c12)C=C3NC(=O)N(Cc4ccc(F)c(F
    )c4)C3=O; Cc1c(Cl)ccc2c(c[nH]c12)\C=C3/N
    C(=O)N(Cc4ccc(F)c(F)c4)C3=O; Cc1c(ccc2c1
    [nH]cc2/C=C\3/C(=O)N(C(=O)N3)Cc4ccc(c(c4
    )F)F)Cl    		 (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
    129
    03N
    ZINC000002585674    		 0 C7 H16 N4 InChI=1S/C7H16N4/c8-5-6-1
    -3-11(4-2-6)7(9)10/h6H,1-
    5,8H2,(H3,9,10);
    PBGDGOWGZQNAHJ-UHFFFAOYSA-N    		 [N@H]=C(N)N1CCC(CN)CC1; [H]/N=C(\N)/N1CC
    C(CC1)CN; C1CN(CCC1CN)C(=N)N; NCC1CCN(CC
    1)C(N)=N    		 4-(aminomethyl)piperidine-1-carboximidamide
    130
    03O    		 0 C15 H18 N6 O3 InChI=1S/C15H18N6O3/c1-21
    -10(6-17-9-4-2-8(3-5-9)14
    (23)24)7-18-12-11(21)13(2
    2)20-15(16)19-12/h2-5,10,
    17H,6-7H2,1H3,(H,23,24)(H
    4,16,18,19,20,22)/t10-/m0
    /s1;
    OCWWMSJBVHBZEF-JTQLQIEISA-N    		 CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(
    =O)O; CN1[C@@H](CNc2ccc(cc2)C(O)=O)CNC3=
    C1C(=O)NC(=N3)N; CN1[CH](CNc2ccc(cc2)C(O
    )=O)CNC3=C1C(=O)NC(=N3)N; CN1[C@H](CNC2=
    C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)O; O=C(
    O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)
    C    		 4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid;
    5-methyl tetrahydropteroic acid
    131
    03P
    CHEMBL1614725
    ZINC000064746555    		 4 C26 H25 Cl F3 N5 O3 InChI=1S/C26H25ClF3N5O3/c
    1-25(2,37)14-22(36)31-9-1
    1-35-10-8-20-23(35)24(33-
    15-32-20)34-17-6-7-21(19(
    27)13-17)38-18-5-3-4-16(1
    2-18)26(28,29)30/h3-8,10,
    12-13,15,37H,9,11,14H2,1-
    2H3,(H,31,36)(H,32,33,34);
    ZYQXEVJIFYIBHZ-UHFFFAOYSA-N    		 FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc
    3)CCNC(=O)CC(O)(C)C)ccc4; CC(C)(CC(=O)NC
    Cn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c
    4)C(F)(F)F)O; CC(C)(O)CC(=O)NCCn1ccc2ncn
    c(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12    		 N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide;
    TAK-285
    132
    03Q
    CHEMBL1614726
    ZINC000061355560    		 2 C22 H19 Cl F3 N5 O3 InChI=1S/C22H19ClF3N5O3/c
    23-17-11-15(12-27-21(17)3
    4-16-3-1-2-14(10-16)22(24
    ,25)26)30-20-19-18(28-13-
    29-20)4-5-31(19)6-8-33-9-
    7-32/h1-5,10-13,32H,6-9H2
    ,(H,28,29,30);
    XPUIECRALWERTL-UHFFFAOYSA-N    		 FC(F)(F)c4cc(Oc1ncc(cc1Cl)Nc2ncnc3c2n(cc
    3)CCOCCO)ccc4; c1cc(cc(c1)Oc2c(cc(cn2)Nc
    3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F; OCCOCC
    n1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(
    Cl)c3)c12    		 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
    133
    03R
    ZINC000028524088    		 1 C29 H26 F2 N4 O4 InChI=1S/C29H26F2N4O4/c1-
    17(14-15-18-8-3-2-4-9-18)
    34-25-23(30)27(38-20-11-7
    -10-19(16-20)26(32)33)35-
    28(24(25)31)39-22-13-6-5-
    12-21(22)29(36)37/h2-13,1
    6-17H,14-15H2,1H3,(H3,32,
    33)(H,34,35)(H,36,37)/t17
    -/m0/s1;
    BUZNVJZUYOBGFM-KRWDZBQOSA-N    		 [H]N=C(c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccccc3
    C(=O)O)F)NC(C)CCc4ccccc4)F)N; C[C@@H](CC
    c1ccccc1)Nc2c(F)c(Oc3cccc(c3)C(N)=N)nc(O
    c4ccccc4C(O)=O)c2F; C[CH](CCc1ccccc1)Nc2
    c(F)c(Oc3cccc(c3)C(N)=N)nc(Oc4ccccc4C(O)
    =O)c2F; [H]/N=C(/c1cccc(c1)Oc2c(c(c(c(n2
    )Oc3ccccc3C(=O)O)F)N[C@@H](C)CCc4ccccc4)
    F)\N; O=C(O)c4c(Oc2nc(Oc1cc(C(=[N@H])N)c
    cc1)c(F)c(c2F)NC(C)CCc3ccccc3)cccc4    		 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID
    134
    03S
    CHEMBL3039600    		 16 C H4 O3 S InChI=1S/CH4O3S/c1-5(2,3)
    4/h1H3,(H,2,3,4);
    AFVFQIVMOAPDHO-UHFFFAOYSA-N    		 O=S(=O)(O)C; CS(=O)(=O)O; C[S](O)(=O)=O methanesulfonic acid
    135
    03T
    CHEMBL313338    		 2 C8 H7 N O2 S2 InChI=1S/C8H7NO2S2/c9-13(
    10,11)8-5-6-3-1-2-4-7(6)1
    2-8/h1-5H,(H2,9,10,11);
    UZMQSZBTFGHLAH-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(s2)S(=O)(=O)N; O=S(=O)(c2s
    c1ccccc1c2)N; N[S](=O)(=O)c1sc2ccccc2c1    		 1-benzothiophene-2-sulfonamide
    136
    03U
    CHEMBL1929435
    ZINC000101459807    		 1 C20 H17 F N2 O4 InChI=1S/C20H17FN2O4/c1-3
    -18(24)17(11-22)19(25)23-
    14-8-9-15(16(10-14)20(26)
    27-2)12-4-6-13(21)7-5-12/
    h4-10,24H,3H2,1-2H3,(H,23
    ,25)/b18-17-;
    IYKUBGQVTQQVJG-ZCXUNETKSA-N    		 O=C(Nc1cc(c(cc1)c2ccc(F)cc2)C(=O)OC)C(/C
    #N)=C(\O)CC; CCC(/O)=C(C#N)/C(=O)Nc1ccc(
    c2ccc(F)cc2)c(c1)C(=O)OC; CCC(=C(C#N)C(=
    O)Nc1ccc(c(c1)C(=O)OC)c2ccc(cc2)F)O; CC/
    C(=C(\C#N)/C(=O)Nc1ccc(c(c1)C(=O)OC)c2cc
    c(cc2)F)/O; CCC(O)=C(C#N)C(=O)Nc1ccc(c2c
    cc(F)cc2)c(c1)C(=O)OC    		 methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate
    137
    03V
    CHEMBL14126
    ZINC000000967928    		 3 C10 H8 O InChI=1S/C10H8O/c11-10-6-
    5-8-3-1-2-4-9(8)7-10/h1-7
    ,11H;
    JWAZRIHNYRIHIV-UHFFFAOYSA-N    		 c1ccc2cc(ccc2c1)O; Oc1ccc2ccccc2c1; Oc2c
    cc1c(cccc1)c2    		 naphthalen-2-ol;
    2-Naphtol
    138
    03W    		 1 C3 H8 O4 InChI=1S/C3H8O4/c4-1-2(5)
    3(6)7/h2-7H,1H2/t2-/m1/s1;
    MQVRLONNONYDJP-UWTATZPHSA-N    		 C(C(C(O)O)O)O; OC[C@@H](O)C(O)O; OCC(O)C
    (O)O; C([C@H](C(O)O)O)O; OC[CH](O)C(O)O    		 (2R)-propane-1,1,2,3-tetrol
    139
    03X
    CHEMBL2031893
    ZINC000071996259    		 2 C29 H25 F N4 O5 InChI=1S/C29H25FN4O5/c1-1
    7-27(29(36)34(33(17)2)19-
    8-6-5-7-9-19)28(35)32-18-
    10-11-24(21(30)14-18)39-2
    3-12-13-31-22-16-26(38-4)
    25(37-3)15-20(22)23/h5-16
    H,1-4H3,(H,32,35);
    SBLMCLDRWJNEJK-UHFFFAOYSA-N    		 COc1cc2nccc(Oc3ccc(NC(=O)C4=C(C)N(C)N(C4
    =O)c5ccccc5)cc3F)c2cc1OC; CC1=C(C(=O)N(N
    1C)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c
    4cc(c(c5)OC)OC; Fc3c(Oc1c2cc(OC)c(OC)cc2
    ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C
    =5C)C    		 N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
    140
    03Y
    ZINC000013525849    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c1-4(5,
    2-8)3(6)7/h8H,2,5H2,1H3,(
    H,6,7)/t4-/m0/s1;
    NZBONMFLYFGTAC-BYPYZUCNSA-N    		 C[C@](CS)(C(=O)O)N; C[C](N)(CS)C(O)=O; C
    [C@](N)(CS)C(O)=O; CC(CS)(C(=O)O)N; O=C(
    O)C(N)(C)CS    		 2-methyl-L-cysteine
    141
    03Z
    CHEMBL2377819
    ZINC000095920832    		 1 C16 H14 N4 O3 S2 InChI=1S/C16H14N4O3S2/c17
    -15-14(13(21)10-4-2-1-3-5
    -10)24-16(20-15)19-11-6-8
    -12(9-7-11)25(18,22)23/h1
    -9H,17H2,(H,19,20)(H2,18,
    22,23);
    SIHPQWGESUQLJI-UHFFFAOYSA-N    		 O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2ccccc2
    )N)cc3; c1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccc(
    cc3)S(=O)(=O)N)N; Nc1nc(Nc2ccc(cc2)[S](N
    )(=O)=O)sc1C(=O)c3ccccc3    		 4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
    142
    040
    CHEMBL185898
    ZINC000028456366    		 1 C11 H10 O4 InChI=1S/C11H10O4/c1-7-4-
    2-3-5-8(7)9(12)6-10(13)11
    (14)15/h2-5H,6H2,1H3,(H,1
    4,15);
    AVVYWVLNDGDANA-UHFFFAOYSA-N    		 O=C(c1ccccc1C)CC(=O)C(=O)O; Cc1ccccc1C(=
    O)CC(=O)C(=O)O; Cc1ccccc1C(=O)CC(=O)C(O)
    =O    		 4-(2-methylphenyl)-2,4-dioxobutanoic acid
    143
    041
    CHEMBL450940
    DB06832
    ZINC000003817763    		 8 C15 H10 F N O3 InChI=1S/C15H10FNO3/c1-2-
    8-5-10(18)7-12-14(8)20-15
    (17-12)9-3-4-13(19)11(16)
    6-9/h2-7,18-19H,1H2;
    MQIMZDXIAHJKQP-UHFFFAOYSA-N    		 C=Cc1cc(cc2c1oc(n2)c3ccc(c(c3)F)O)O; Fc3
    c(O)ccc(c1nc2cc(O)cc(c2o1)\C=C)c3; Oc1cc
    (C=C)c2oc(nc2c1)c3ccc(O)c(F)c3    		 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL
    144
    042
    DB04579
    ZINC000014961482    		 1 C16 H26 N2 O8 InChI=1S/C16H26N2O8/c1-5-
    7(3)9(15(22)23)17-13(20)1
    0(8(4)19)18-14(21)11-12(2
    6-11)16(24)25-6-2/h7-12,1
    9H,5-6H2,1-4H3,(H,17,20)(
    H,18,21)(H,22,23)/t7-,8+,
    9-,10-,11-,12-/m0/s1;
    QMPAEYUADYAXIX-XFVKVHEMSA-N    		 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H]([C@@
    H](C)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC; C
    CC(C)C(C(=O)O)NC(=O)C(C(C)O)NC(=O)C1C(O1
    )C(=O)OCC; CCOC(=O)[C@H]1O[C@@H]1C(=O)N[
    C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)C
    C)C(O)=O; CCOC(=O)[CH]1O[CH]1C(=O)N[CH](
    [CH](C)O)C(=O)N[CH]([CH](C)CC)C(O)=O; O=
    C(NC(C(=O)NC(C(=O)O)C(C)CC)C(O)C)C1OC1C(
    =O)OCC    		 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-THREONYL-L-ISOLEUCINE;
    CA042;
    N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-THREONYL-L-ISOLEUCINE
    145
    043
    ZINC000013475017    		 1 C10 H7 Br O4 InChI=1S/C10H7BrO4/c11-7-
    3-1-2-6(4-7)8(12)5-9(13)1
    0(14)15/h1-4H,5H2,(H,14,1
    5);
    DLBFPLZJXXVHIG-UHFFFAOYSA-N    		 OC(=O)C(=O)CC(=O)c1cccc(Br)c1; c1cc(cc(c
    1)Br)C(=O)CC(=O)C(=O)O; O=C(c1cc(Br)ccc1
    )CC(=O)C(=O)O    		 4-(3-bromophenyl)-2,4-dioxobutanoic acid
    146
    044
    CHEMBL518174
    ZINC000042876954    		 1 C30 H27 F N4 O5 InChI=1S/C30H27FN4O5/c1-1
    8(36)17-34-19(2)28(30(38)
    35(34)21-7-5-4-6-8-21)29(
    37)33-20-9-12-27(24(31)15
    -20)40-26-13-14-32-25-16-
    22(39-3)10-11-23(25)26/h4
    -16,18,36H,17H2,1-3H3,(H,
    33,37)/t18-/m1/s1;
    OHLUERTUZNIQEE-GOSISDBHSA-N    		 CC1=C(C(=O)N(N1CC(C)O)c2ccccc2)C(=O)Nc3c
    cc(c(c3)F)Oc4ccnc5c4ccc(c5)OC; COc1ccc2c
    (Oc3ccc(NC(=O)C4=C(C)N(C[CH](C)O)N(C4=O)
    c5ccccc5)cc3F)ccnc2c1; Fc3c(Oc1c2ccc(OC)
    cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)
    N(C=5C)CC(O)C; CC1=C(C(=O)N(N1C[C@@H](C)
    O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4
    ccc(c5)OC; COc1ccc2c(Oc3ccc(NC(=O)C4=C(C
    )N(C[C@@H](C)O)N(C4=O)c5ccccc5)cc3F)ccnc
    2c1    		 N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
    147
    045    		 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    6-9(23)12(26)13(27)16(31-
    6)34-18(5-22)15(29)11(25)
    8(33-18)3-30-17(4-21)14(2
    8)10(24)7(2-20)32-17/h6-1
    6,19-29H,1-5H2/t6-,7-,8-,
    9-,10-,11-,12+,13-,14+,15
    +,16-,17-,18+/m1/s1;
    ODEHMIGXGLNAKK-OESPXIITSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C
    @]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H](
    [C@@H]([C@H](O3)CO)O)O)CO)O)O)CO)O)O)O)O
    ; C(C1C(C(C(C(O1)OC2(C(C(C(O2)COC3(C(C(C
    (O3)CO)O)O)CO)O)O)CO)O)O)O)O; OC[CH]1O[C
    H](O[C]2(CO)O[CH](CO[C]3(CO)O[CH](CO)[CH
    ](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH](O)[
    CH]1O; O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C
    2O)COC3(OC(CO)C(O)C3O)CO)CO; OC[C@H]1O[C
    @H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](C
    O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C
    @H](O)[C@@H](O)[C@@H]1O    		 beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside;
    6-KESTOSE
    148
    046
    CHEMBL4799398
    ZINC000098207757    		 3 C28 H30 F3 N7 O3 InChI=1S/C28H30F3N7O3/c1-
    18(39)34-25-15-26(33-17-3
    2-25)41-22-5-6-24-19(13-2
    2)7-8-38(24)27(40)35-21-4
    -3-20(23(14-21)28(29,30)3
    1)16-37-11-9-36(2)10-12-3
    7/h3-6,13-15,17H,7-12,16H
    2,1-2H3,(H,35,40)(H,32,33
    ,34,39);
    VQLNKQZLPGLOSI-UHFFFAOYSA-N    		 O=C(Nc5ncnc(Oc1cc4c(cc1)N(C(=O)Nc2ccc(c(
    c2)C(F)(F)F)CN3CCN(CC3)C)CC4)c5)C; CC(=O
    )Nc1cc(ncn1)Oc2ccc3c(c2)CCN3C(=O)Nc4ccc(
    c(c4)C(F)(F)F)CN5CCN(CC5)C; CN1CCN(CC1)C
    c2ccc(NC(=O)N3CCc4cc(Oc5cc(NC(C)=O)ncn5)
    ccc34)cc2C(F)(F)F    		 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
    149
    047
    CHEMBL478524
    DB06833
    ZINC000014978636    		 2 C23 H28 N2 InChI=1S/C23H28N2/c1-18-1
    1-13-21(14-12-18)25-17-20
    (22-9-5-6-10-23(22)25)16-
    24-15-19-7-3-2-4-8-19/h5-
    6,9-14,17,19,24H,2-4,7-8,
    15-16H2,1H3;
    MMIJMYOYKAKQPN-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24; c
    1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4; Cc
    1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4    		 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE
    150
    048
    CHEMBL2177219
    ZINC000095574485    		 1 C24 H21 F N2 O2 InChI=1S/C24H21FN2O2/c25-
    21-13-11-19(15-22(21)27-2
    4(29)16-6-2-1-3-7-16)26-1
    8-10-12-20-17(14-18)8-4-5
    -9-23(20)28/h1-3,6-7,10-1
    5,26H,4-5,8-9H2,(H,27,29);
    ATBLOTYVKHVLPU-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)C
    CCCC4=O; Fc1ccc(Nc2ccc3C(=O)CCCCc3c2)cc1
    NC(=O)c4ccccc4; Fc2ccc(cc2NC(=O)c1ccccc1
    )Nc4cc3c(C(=O)CCCC3)cc4    		 N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide
    151
    049
    ZINC000095920946    		 2 C14 H19 N O3 InChI=1S/C14H19NO3/c1-10(
    16)15-12(13(17)14(2)9-18-
    14)8-11-6-4-3-5-7-11/h3-7
    ,12-13,17H,8-9H2,1-2H3,(H
    ,15,16)/t12-,13+,14+/m0/s
    1;
    JMHXNXJFBFTKHQ-BFHYXJOUSA-N    		 CC(=O)NC(Cc1ccccc1)C(C2(CO2)C)O; O=C(NC(
    C(O)C1(OC1)C)Cc2ccccc2)C; CC(=O)N[C@@H](
    Cc1ccccc1)[C@H]([C@]2(CO2)C)O; CC(=O)N[C
    @@H](Cc1ccccc1)[C@@H](O)[C@@]2(C)CO2; CC
    (=O)N[CH](Cc1ccccc1)[CH](O)[C]2(C)CO2    		 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
    152
    04A
    CHEMBL2177757
    ZINC000004426660    		 20 C24 H24 N6 O2 S3 InChI=1S/C24H24N6O2S3/c31
    -19(15-17-7-3-1-4-8-17)25
    -23-29-27-21(34-23)11-13-
    33-14-12-22-28-30-24(35-2
    2)26-20(32)16-18-9-5-2-6-
    10-18/h1-10H,11-16H2,(H,2
    5,29,31)(H,26,30,32);
    MDJIPXYRSZHCFS-UHFFFAOYSA-N    		 O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4c
    cccc4)nn3)nn2; c1ccc(cc1)CC(=O)Nc2nnc(s2
    )CCSCCc3nnc(s3)NC(=O)Cc4ccccc4; O=C(Nc1n
    nc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4c
    cccc4    		 N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide);
    BPTES
    153
    04B
    ZINC000098207758    		 0 C12 H19 N O2 InChI=1S/C12H19NO2/c1-9(8
    -14)12(15)11(13)7-10-5-3-
    2-4-6-10/h2-6,9,11-12,14-
    15H,7-8,13H2,1H3/t9-,11+,
    12+/m1/s1;
    QCUSFENRXRYWFV-USWWRNFRSA-N    		 C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)N)O; C[
    C@H](CO)[C@H](O)[C@@H](N)Cc1ccccc1; OCC(
    C)C(O)C(N)Cc1ccccc1; C[CH](CO)[CH](O)[CH
    ](N)Cc1ccccc1; CC(CO)C(C(Cc1ccccc1)N)O    		 2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol
    154
    04C
    ZINC000098207759    		 146 C31 H44 N4 O7 InChI=1S/C31H44N4O7/c1-21
    (20-36)29(38)26(17-23-7-5
    -4-6-8-23)33-31(40)27(18-
    24-9-11-25(41-3)12-10-24)
    34-30(39)22(2)32-28(37)19
    -35-13-15-42-16-14-35/h4-
    12,21-22,26-27,29,36,38H,
    13-20H2,1-3H3,(H,32,37)(H
    ,33,40)(H,34,39)/t21-,22+
    ,26+,27+,29+/m1/s1;
    SLVOSRJOLWNALP-QAKIEGLASA-N    		 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOC
    C2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO
    )cc1; COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O
    )CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H]
    (O)[C@H](C)CO)cc1; O=C(NC(C(=O)NC(C(=O)N
    C(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)C
    N3CCOCC3; CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc
    2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3)O;
    C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)
    [C@H](Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)
    CN3CCOCC3)O    		 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
    155
    04D
    ZINC000098207760    		 0 C9 H21 N O2 InChI=1S/C9H21NO2/c1-6(2)
    4-8(10)9(12)7(3)5-11/h6-9
    ,11-12H,4-5,10H2,1-3H3/t7
    -,8+,9-/m1/s1;
    GUNDRKRTYHTHOS-HRDYMLBCSA-N    		 CC(C)CC(C(C(C)CO)O)N; CC(C)C[CH](N)[CH](
    O)[CH](C)CO; CC(C)C[C@H](N)[C@H](O)[C@H]
    (C)CO; C[C@H](CO)[C@H]([C@H](CC(C)C)N)O;
    OCC(C(O)C(N)CC(C)C)C    		 (2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol
    156
    04E
    CHEMBL376280
    ZINC000003860524    		 2 C2 H3 I O2 InChI=1S/C2H3IO2/c3-1-2(4
    )5/h1H2,(H,4,5);
    JDNTWHVOXJZDSN-UHFFFAOYSA-N    		 OC(=O)CI; C(C(=O)O)I; ICC(=O)O iodoacetic acid
    157
    04F    		 0 C7 H14 N2 O5 S InChI=1S/C7H14N2O5S/c8-5(
    7(11)15(12,13)14)3-4-1-2-
    9-6(4)10/h4-5,7,11H,1-3,8
    H2,(H,9,10)(H,12,13,14)/t
    4-,5-,7?/m0/s1;
    XADNOHUHGUXHMN-CNGBTNQNSA-N    		 N[CH](C[CH]1CCNC1=O)[CH](O)[S](O)(=O)=O;
    C1CNC(=O)C1CC(C(O)S(=O)(=O)O)N; C1CNC(=
    O)[C@@H]1C[C@@H]([C@@H](O)S(=O)(=O)O)N;
    N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)[S](O)(
    =O)=O; O=C1NCCC1CC(N)C(O)S(=O)(=O)O    		 (1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    158
    04G
    CHEMBL1185321
    ZINC000004428361    		 3 C12 H7 N O3 InChI=1S/C12H7NO3/c14-7-1
    -3-9-11(5-7)16-12-6-8(15)
    2-4-10(12)13-9/h1-6,14H;
    HSSLDCABUXLXKM-UHFFFAOYSA-N    		 Oc1ccc2N=C3C=CC(=O)C=C3Oc2c1; O=C2C=CC1=
    Nc3c(OC1=C2)cc(O)cc3; c1cc2c(cc1O)OC3=CC
    (=O)C=CC3=N2    		 7-hydroxy-3H-phenoxazin-3-one;
    RESORUFIN
    159
    04H    		 0 C7 H16 N4 InChI=1S/C7H16N4/c8-4-6-2
    -1-3-11(5-6)7(9)10/h6H,1-
    5,8H2,(H3,9,10)/t6-/m0/s1;
    KCFNKNPGJGJUPV-LURJTMIESA-N    		 NC[C@@H]1CCCN(C1)C(N)=N; C1CC(CN(C1)C(=N
    )N)CN; [N@H]=C(N)N1CCCC(CN)C1; NC[CH]1CC
    CN(C1)C(N)=N; [H]/N=C(\N)/N1CCC[C@H](C1)
    CN    		 (3S)-3-(aminomethyl)piperidine-1-carboximidamide
    160
    04J
    CHEMBL376180
    DB08878
    ZINC000002036915    		 9 C19 H20 N8 O5 InChI=1S/C19H20N8O5/c20-1
    5-14-16(27-19(21)26-15)23
    -8-11(24-14)7-22-10-3-1-9
    (2-4-10)17(30)25-12(18(31
    )32)5-6-13(28)29/h1-4,8,1
    2,22H,5-7H2,(H,25,30)(H,2
    8,29)(H,31,32)(H4,20,21,2
    3,26,27)/t12-/m0/s1;
    TVZGACDUOSZQKY-LBPRGKRZSA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc
    3c(n2)c(nc(n3)N)N; Nc1nc(N)c2nc(CNc3ccc(
    cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1;
    c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
    Cc2cnc3c(n2)c(nc(n3)N)N; Nc1nc(N)c2nc(CN
    c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc
    2n1; O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc
    2)nc(nc3N)N)CCC(=O)O    		 Aminopterin;
    N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
    161
    04K
    ZINC000058660550    		 1 C26 H28 F N5 O3 InChI=1S/C26H28FN5O3/c1-4
    -32(5-2)14-15-34-21-12-8-
    20(9-13-21)29-26-28-17-18
    -16-23(25(33)31(3)24(18)3
    0-26)35-22-10-6-19(27)7-1
    1-22/h6-13,16-17H,4-5,14-
    15H2,1-3H3,(H,28,29,30);
    PAJOHXKWGHBVDS-UHFFFAOYSA-N    		 CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C
    (=C3)Oc4ccc(cc4)F)C; CCN(CC)CCOc1ccc(Nc2
    ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1;
    Fc4ccc(OC3=Cc1c(nc(nc1)Nc2ccc(OCCN(CC)CC
    )cc2)N(C3=O)C)cc4    		 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
    162
    04L
    ZINC000034964612    		 1 C29 H23 N5 O2 InChI=1S/C29H23N5O2/c1-19
    -12-14-22(31-26(35)15-13-
    20-8-4-2-5-9-20)16-24(19)
    29(36)32-23-17-25-28(30-1
    8-23)34-27(33-25)21-10-6-
    3-7-11-21/h2-18H,1H3,(H,3
    1,35)(H,32,36)(H,30,33,34
    )/b15-13+;
    ZNIFXENZPBLKBE-FYWRMAATSA-N    		 O=C(\C=C\c1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4
    cc5nc(c3ccccc3)nc5nc4; Cc1ccc(cc1C(=O)Nc
    2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)C=Cc5c
    cccc5; Cc1ccc(NC(=O)C=Cc2ccccc2)cc1C(=O)
    Nc3cnc4[nH]c(nc4c3)c5ccccc5; Cc1ccc(cc1C
    (=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)
    /C=C/c5ccccc5; Cc1ccc(NC(=O)/C=C/c2ccccc
    2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5    		 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
    163
    04M
    ZINC000261085373    		 15 C26 H35 N O7 S InChI=1S/C26H35NO7S/c1-2-
    3-4-5-6-7-15-33-22-10-8-9
    -21(18-22)20-34-25-12-11-
    23(19-24(25)26(28)29)35(3
    0,31)27-13-16-32-17-14-27
    /h8-12,18-19H,2-7,13-17,2
    0H2,1H3,(H,28,29);
    CMGIINZLEYERNR-UHFFFAOYSA-N    		 CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=
    O)(=O)N3CCOCC3; O=S(=O)(N1CCOCC1)c3cc(C(
    =O)O)c(OCc2cccc(OCCCCCCCC)c2)cc3; CCCCCC
    CCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N
    3CCOCC3)c1    		 5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid;
    BPH-1158
    164
    04N
    ZINC000098207762    		 0 C13 H17 N O5 InChI=1S/C13H17NO5/c14-9-
    10(15)11-8(18-12(9)16)6-1
    7-13(19-11)7-4-2-1-3-5-7/
    h1-5,8-13,15-16H,6,14H2/t
    8-,9-,10-,11-,12+,13-/m1/
    s1;
    BIHZUORUPXZYTO-WXCVZDNMSA-N    		 c1ccc(cc1)[C@@H]2OC[C@@H]3[C@@H](O2)[C@@
    H]([C@H]([C@H](O3)O)N)O; c1ccc(cc1)C2OCC
    3C(O2)C(C(C(O3)O)N)O; N[C@H]1[C@@H](O)O[
    C@@H]2CO[C@H](O[C@H]2[C@@H]1O)c3ccccc3;
    O1C(O)C(N)C(O)C2OC(OCC12)c3ccccc3; N[CH]
    1[CH](O)O[CH]2CO[CH](O[CH]2[CH]1O)c3cccc
    c3    		 2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-glucopyranose
    165
    04O
    ZINC000098207763    		 0 C15 H21 N O5 InChI=1S/C15H21NO5/c16-12
    -13(17)14-10(20-15(12)18)
    8-19-11(21-14)7-6-9-4-2-1
    -3-5-9/h1-5,10-15,17-18H,
    6-8,16H2/t10-,11-,12-,13-
    ,14-,15+/m1/s1;
    AWZFJXPWUYCUGB-OJVARPOJSA-N    		 c1ccc(cc1)CC[C@@H]2OC[C@@H]3[C@@H](O2)[C
    @@H]([C@H]([C@H](O3)O)N)O; c1ccc(cc1)CCC
    2OCC3C(O2)C(C(C(O3)O)N)O; O1C(O)C(N)C(O)
    C2OC(OCC12)CCc3ccccc3; N[CH]1[CH](O)O[CH
    ]2CO[CH](CCc3ccccc3)O[CH]2[CH]1O; N[C@H]
    1[C@@H](O)O[C@@H]2CO[C@@H](CCc3ccccc3)O[
    C@H]2[C@@H]1O    		 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranose
    166
    04P    		 0 C7 H15 N3 O InChI=1S/C7H15N3O/c8-7(9)
    10-3-1-2-6(4-10)5-11/h6,1
    1H,1-5H2,(H3,8,9)/t6-/m1/
    s1;
    YEVFLUKQHJTSMN-ZCFIWIBFSA-N    		 NC(=N)N1CCC[CH](CO)C1; NC(=N)N1CCC[C@@H]
    (CO)C1; [N@H]=C(N)N1CCCC(CO)C1; [H]/N=C(
    \N)/N1CCC[C@H](C1)CO; C1CC(CN(C1)C(=N)N)
    CO    		 (3R)-3-(hydroxymethyl)piperidine-1-carboximidamide
    167
    04Q
    CHEMBL453029
    ZINC000000155965    		 0 C9 H11 N O2 InChI=1S/C9H11NO2/c11-9(1
    2)7-10-6-8-4-2-1-3-5-8/h1
    -5,10H,6-7H2,(H,11,12);
    KGSVNOLLROCJQM-UHFFFAOYSA-N    		 OC(=O)CNCc1ccccc1; c1ccc(cc1)CNCC(=O)O;
    O=C(O)CNCc1ccccc1    		 N-benzylglycine
    168
    04R
    CHEMBL1604654
    ZINC000004976927    		 1 C10 H11 F3 N2 O2 InChI=1S/C10H11F3N2O2/c11
    -10(12,13)9-6-3-1-2-4-7(6
    )15(14-9)5-8(16)17/h1-5H2
    ,(H,16,17);
    NOFFCWXIBYKMBU-UHFFFAOYSA-N    		 C1CCc2c(c(nn2CC(=O)O)C(F)(F)F)C1; FC(F)(
    F)c1nn(c2c1CCCC2)CC(=O)O; OC(=O)Cn1nc(c2
    CCCCc12)C(F)(F)F    		 [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
    169
    04S
    ZINC000019361602    		 0 C4 H10 N2 InChI=1S/C4H10N2/c5-4-1-2
    -6-3-4/h4,6H,1-3,5H2/t4-/
    m1/s1;
    NGXSWUFDCSEIOO-SCSAIBSYSA-N    		 N[CH]1CCNC1; N[C@@H]1CCNC1; C1CNC[C@@H]1
    N; NC1CCNC1; C1CNCC1N    		 (3R)-pyrrolidin-3-amine
    170
    04T
    CHEMBL4112856    		 8 C15 H15 N3 O5 S InChI=1S/C15H15N3O5S/c1-1
    0(19)16-11-3-5-12(6-4-11)
    17-14-8-7-13(24(2,22)23)9
    -15(14)18(20)21/h3-9,17H,
    1-2H3,(H,16,19);
    JXZXJHWSQKISBZ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)[S](
    C)(=O)=O)cc1; O=S(=O)(c2cc(c(Nc1ccc(NC(=
    O)C)cc1)cc2)[N+]([O-])=O)C; CC(=O)Nc1ccc
    (cc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)C    		 N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
    171
    04U
    ZINC000098207764    		 0 C5 H9 N4 O2 InChI=1S/C5H8N4O2/c6-9-8-
    3-1-4(5(10)11)7-2-3/h3-4,
    6-7H,1-2H2/p+1/t3-,4-/m0/
    s1;
    QHXBBWVACLXCJH-IMJSIDKUSA-O    		 C1C(CNC1C(=O)O)N=[N+]=N; C1[C@@H](CN[C@@
    H]1C(=O)O)N=[N+]=N; OC(=O)[CH]1C[CH](CN1
    )N=[N+]=N; OC(=O)[C@@H]1C[C@@H](CN1)N=[N
    +]=N; O=C(O)C1NCC(/N=[N+]=[N@H])C1    		 azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-azanium
    172
    04V
    CHEMBL1222059
    ZINC000000391898    		 0 C5 H10 N2 O InChI=1S/C5H10N2O/c6-5(8)
    4-2-1-3-7-4/h4,7H,1-3H2,(
    H2,6,8)/t4-/m0/s1;
    VLJNHYLEOZPXFW-BYPYZUCNSA-N    		 OC(=N)[C@@H]1CCCN1; C1CC(NC1)C(=N)O; [H]
    /N=C(/[C@@H]1CCCN1)\O; OC(=N)[CH]1CCCN1;
    [N@H]=C(O)C1NCCC1    		 (2S)-pyrrolidine-2-carboximidic acid
    173
    04W
    ZINC000584904658    		 7 C24 H31 N O6 InChI=1S/C24H31NO6/c1-2-3
    -4-5-6-7-8-9-15-30-21-12-
    10-11-19(16-21)18-31-23-1
    4-13-20(25(28)29)17-22(23
    )24(26)27/h10-14,16-17H,2
    -9,15,18H2,1H3,(H,26,27);
    JVCSVSPXQNVWLW-UHFFFAOYSA-N    		 [O-][N+](=O)c2ccc(OCc1cccc(OCCCCCCCCCC)c
    1)c(c2)C(=O)O; CCCCCCCCCCOc1cccc(COc2ccc
    (cc2C(O)=O)[N+]([O-])=O)c1; CCCCCCCCCCOc
    1cccc(c1)COc2ccc(cc2C(=O)O)[N+](=O)[O-]    		 2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid;
    BPH-1186
    174
    04X
    ZINC000098207766    		 0 C11 H18 N2 O3 InChI=1S/C11H18N2O3/c14-1
    1(15)10-2-1-9(7-12-10)8-1
    3-3-5-16-6-4-13/h1,10,12H
    ,2-8H2,(H,14,15)/t10-/m0/
    s1;
    IIQVKGCHPWVHMA-JTQLQIEISA-N    		 C1COCCN1CC2=CCC(NC2)C(=O)O; OC(=O)[CH]1C
    C=C(CN1)CN2CCOCC2; C1COCCN1CC2=CC[C@H](N
    C2)C(=O)O; OC(=O)[C@@H]1CC=C(CN1)CN2CCOC
    C2; O=C(O)C1NCC(=CC1)CN2CCOCC2    		 (2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
    175
    04Y
    CHEMBL4594072    		 1 C20 H23 N3 O InChI=1S/C20H23N3O/c24-20
    (22-17-6-7-17)16-9-12-23(
    13-10-16)19-14-21-11-8-18
    (19)15-4-2-1-3-5-15/h1-5,
    8,11,14,16-17H,6-7,9-10,1
    2-13H2,(H,22,24);
    IEDSUIIRTVCTDM-UHFFFAOYSA-N    		 O=C(NC1CC1)C2CCN(CC2)c3cnccc3c4ccccc4; c
    1ccc(cc1)c2ccncc2N3CCC(CC3)C(=O)NC4CC4;
    O=C(NC1CC1)C1CCN(CC1)c1cnccc1c1ccccc1    		 N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide
    176
    04Z
    CHEMBL2377818
    ZINC000095921337    		 1 C17 H16 N4 O4 S2 InChI=1S/C17H16N4O4S2/c1-
    25-12-4-2-3-10(9-12)14(22
    )15-16(18)21-17(26-15)20-
    11-5-7-13(8-6-11)27(19,23
    )24/h2-9H,18H2,1H3,(H,20,
    21)(H2,19,23,24);
    WGWGFHMTAVZKKS-UHFFFAOYSA-N    		 O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccc(O
    C)c2)N)cc3; COc1cccc(c1)C(=O)c2c(nc(s2)N
    c3ccc(cc3)S(=O)(=O)N)N; COc1cccc(c1)C(=O
    )c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N    		 4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    177
    051
    ZINC000062932959    		 1 C26 H23 F N2 O7 S InChI=1S/C26H23FN2O7S/c27
    -23-9-15(13-28)1-2-19(23)
    14-36-20-6-3-17-11-21(7-4
    -16(17)10-20)37(34,35)29-
    24-8-5-18(25(30)31)12-22(
    24)26(32)33/h1-4,6-7,9-11
    ,18,22,24,29H,5,8,12,14H2
    ,(H,30,31)(H,32,33)/t18-,
    22-,24+/m1/s1;
    NYXJFBFDAFPUOG-XANCMCCPSA-N    		 OC(=O)[C@@H]1CC[C@H](N[S](=O)(=O)c2ccc3c
    c(OCc4ccc(cc4F)C#N)ccc3c2)[C@@H](C1)C(O)
    =O; OC(=O)[CH]1CC[CH](N[S](=O)(=O)c2ccc3
    cc(OCc4ccc(cc4F)C#N)ccc3c2)[CH](C1)C(O)=
    O; c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=
    O)(=O)N[C@H]4CC[C@H](C[C@H]4C(=O)O)C(=O)
    O; c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=
    O)(=O)NC4CCC(CC4C(=O)O)C(=O)O; O=S(=O)(N
    C1C(C(=O)O)CC(C(=O)O)CC1)c4cc3ccc(OCc2cc
    c(C#N)cc2F)cc3cc4    		 (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACID
    178
    052
    CHEMBL4570284
    ZINC000221954663    		 1 C29 H32 N6 O3 InChI=1S/C29H32N6O3/c1-20
    -17-21(7-10-24(20)29(36)3
    2-22-8-9-22)25-19-31-35-2
    6(30-11-12-34-13-15-37-16
    -14-34)18-27(33-28(25)35)
    38-23-5-3-2-4-6-23/h2-7,1
    0,17-19,22,30H,8-9,11-16H
    2,1H3,(H,32,36);
    AKGWVDBXMHMMSD-UHFFFAOYSA-N    		 Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN
    5CCOCC5)Oc6ccccc6; Cc1cc(ccc1C(=O)NC2CC2
    )c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34;
    c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3C
    COCC3)cc(nc45)Oc6ccccc6    		 N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
    179
    053
    CHEMBL1821963
    ZINC000043202982    		 2 C21 H15 F3 N4 O3 InChI=1S/C21H15F3N4O3/c22
    -21(23,24)12-3-4-15-14(9-
    12)17(13-2-1-6-27-19(13)2
    9)18(20(30)31)28(15)10-11
    -5-7-26-16(25)8-11/h1-9H,
    10H2,(H2,25,26)(H,27,29)(
    H,30,31);
    CNFSTRPHYZHTGV-UHFFFAOYSA-N    		 FC(F)(F)c1cc2c(cc1)n(c(c2C3=CC=CNC3=O)C(
    =O)O)Cc4ccnc(N)c4; Nc1cc(Cn2c3ccc(cc3c(C
    4=CC=CNC4=O)c2C(O)=O)C(F)(F)F)ccn1; c1cc
    2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O
    )C4=CC=CNC4=O    		 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
    180
    054
    CHEMBL1821962
    ZINC000072180461    		 2 C22 H14 F3 N5 O4 S InChI=1S/C22H14F3N5O4S/c2
    3-22(24,25)11-1-2-15-12(6
    -11)17(30-19(31)13-8-35-9
    -14(13)28-21(30)34)18(20(
    32)33)29(15)7-10-3-4-27-1
    6(26)5-10/h1-6,8-9H,7H2,(
    H2,26,27)(H,28,34)(H,32,3
    3);
    DKKCMDSCGHLOLY-UHFFFAOYSA-N    		 FC(F)(F)c1ccc4c(c1)c(N3C(=O)c2cscc2NC3=O
    )c(C(=O)O)n4Cc5ccnc(N)c5; c1cc2c(cc1C(F)
    (F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)N4C(=O)c5
    cscc5NC4=O; Nc1cc(Cn2c3ccc(cc3c(N4C(=O)N
    c5cscc5C4=O)c2C(O)=O)C(F)(F)F)ccn1    		 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
    181
    055
    ZINC000058660719    		 4 C27 H22 Cl N3 O4 InChI=1S/C27H22ClN3O4/c1-
    16-8-7-13-21(28)23(16)31-
    27(35)29-22-15-19-12-6-5-
    11-18(19)14-20(22)25(32)3
    0-24(26(33)34)17-9-3-2-4-
    10-17/h2-15,24H,1H3,(H,30
    ,32)(H,33,34)(H2,29,31,35
    )/t24-/m0/s1;
    KRIVDSIBMDCVLL-DEOSSOPVSA-N    		 Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(=O)N
    [CH](C(O)=O)c4ccccc4; Cc1cccc(c1NC(=O)Nc
    2cc3ccccc3cc2C(=O)NC(c4ccccc4)C(=O)O)Cl;
    Cc1cccc(c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[C
    @@H](c4ccccc4)C(=O)O)Cl; Clc4cccc(c4NC(=
    O)Nc3cc1ccccc1cc3C(=O)NC(c2ccccc2)C(=O)O
    )C; Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(
    =O)N[C@H](C(O)=O)c4ccccc4    		 (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
    182
    056
    ZINC000066156776    		 2 C15 H12 Cl2 O2 S InChI=1S/C15H12Cl2O2S/c16
    -13-5-4-12(14(17)7-13)9-2
    0-8-10-2-1-3-11(6-10)15(1
    8)19/h1-7H,8-9H2,(H,18,19
    );
    HGKCARZTNCHYIF-UHFFFAOYSA-N    		 Clc1cc(Cl)ccc1CSCc2cccc(C(=O)O)c2; OC(=O
    )c1cccc(CSCc2ccc(Cl)cc2Cl)c1; c1cc(cc(c1
    )C(=O)O)CSCc2ccc(cc2Cl)Cl    		 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACID
    183
    057
    CHEMBL1229525
    DB06834
    ZINC000034055334    		 2 C21 H22 N4 O2 InChI=1S/C21H22N4O2/c1-21
    (2,12-26)24-20(27)14-6-7-
    18-15(9-14)16(11-25(18)3)
    17-10-13-5-4-8-22-19(13)2
    3-17/h4-11,26H,12H2,1-3H3
    ,(H,22,23)(H,24,27);
    XZRYCTLOGNCQDG-UHFFFAOYSA-N    		 Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)N
    C(C)(C)CO; CC(C)(CO)NC(=O)c1ccc2c(c1)c(c
    n2C)c3cc4cccnc4[nH]3; O=C(c1cc2c(cc1)n(c
    c2c4cc3cccnc3n4)C)NC(C)(C)CO    		 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
    184
    058
    CHEMBL1825211
    ZINC000072183032    		 2 C22 H15 Cl F N O2 InChI=1S/C22H15ClFNO2/c23
    -15-10-11-19-17(12-15)20(
    16-8-4-5-9-18(16)24)21(22
    (26)27)25(19)13-14-6-2-1-
    3-7-14/h1-12H,13H2,(H,26,
    27);
    IOOYKINARCKSEF-UHFFFAOYSA-N    		 OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1c4cccc
    c4F; Fc4ccccc4c2c1cc(Cl)ccc1n(c2C(=O)O)C
    c3ccccc3; c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O
    )O)c4ccccc4F)Cl    		 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
    185
    059
    DB06835
    ZINC000016052379    		 1 C22 H31 N2 O6 P S InChI=1S/C22H31N2O6PS/c1-
    16(2)21(24-32(29,30)12-11
    -17-7-4-3-5-8-17)31(27,28
    )15-20(22(25)26)19-10-6-9
    -18(13-19)14-23/h3-10,13,
    16,20-21,24H,11-12,14-15,
    23H2,1-2H3,(H,25,26)(H,27
    ,28)/t20-,21+/m0/s1;
    CTQDLSDUHUFBQW-LEWJYISDSA-N    		 CC(C)[C@H](N[S](=O)(=O)CCc1ccccc1)[P@](O
    )(=O)C[C@H](C(O)=O)c2cccc(CN)c2; CC(C)[C
    @H](NS(=O)(=O)CCc1ccccc1)[P@](=O)(C[C@@H
    ](c2cccc(c2)CN)C(=O)O)O; O=S(=O)(NC(C(C)
    C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCc2ccc
    cc2; CC(C)[CH](N[S](=O)(=O)CCc1ccccc1)[P
    ](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2; CC(C)
    C(NS(=O)(=O)CCc1ccccc1)P(=O)(CC(c2cccc(c
    2)CN)C(=O)O)O    		 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
    186
    05A    		 0 C24 H30 N5 O14 P InChI=1S/C24H30N5O14P/c1-
    10-4-28(21(34)26-17(10)32
    )19-14-12(24(43-19,8-39-1
    4)9-41-44(36,37)38)3-13(3
    0)25-6-23-7-40-15(16(23)3
    1)20(42-23)29-5-11(2)18(3
    3)27-22(29)35/h4-5,12,14-
    16,19-20,31H,3,6-9H2,1-2H
    3,(H,25,30)(H,26,32,34)(H
    ,27,33,35)(H2,36,37,38)/t
    12-,14+,15+,16-,19+,20+,2
    3-,24+/m0/s1;
    ZPMMRXCRABIQDW-XVYZCTGRSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@
    @](O2)(CO3)COP(=O)(O)O)CC(=O)NC[C@]45CO[
    C@H]([C@@H]4O)[C@@H](O5)N6C=C(C(=O)NC6=O
    )C; CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)CO
    P(=O)(O)O)CC(=O)NCC45COC(C4O)C(O5)N6C=C(
    C(=O)NC6=O)C; CC1=CN([C@@H]2O[C@@]3(CNC(
    =O)C[C@H]4[C@H]5OC[C@]4(CO[P](O)(O)=O)O[
    C@H]5N6C=C(C)C(=O)NC6=O)CO[C@@H]2[C@@H]3
    O)C(=O)NC1=O; CC1=CN([CH]2O[C]3(CNC(=O)C
    [CH]4[CH]5OC[C]4(CO[P](O)(O)=O)O[CH]5N6C
    =C(C)C(=O)NC6=O)CO[CH]2[CH]3O)C(=O)NC1=O    		 [(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(1S,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
    187
    05B
    CHEMBL1738702
    ZINC000066156777    		 3 C22 H21 N5 O3 InChI=1S/C22H21N5O3/c28-2
    1-14-10-16(26-19(14)22(11
    -25-21)4-7-23-8-5-22)15-3
    -6-24-20(27-15)13-1-2-17-
    18(9-13)30-12-29-17/h1-3,
    6,9-10,23,26H,4-5,7-8,11-
    12H2,(H,25,28);
    QSDGMDKMSSYMKU-UHFFFAOYSA-N    		 O=C3c1cc(nc1C2(CCNCC2)CN3)c4nc(ncc4)c5cc
    c6OCOc6c5; O=C1NCC2(CCNCC2)c3[nH]c(cc13)
    c4ccnc(n4)c5ccc6OCOc6c5; c1cc2c(cc1c3ncc
    c(n3)c4cc5c([nH]4)C6(CCNCC6)CNC5=O)OCO2    		 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
    188
    05C    		 2 C29 H38 N6 O InChI=1S/C29H38N6O/c1-20-
    7-4-8-22-9-5-11-26(27(20)
    22)34-15-12-24-25(18-34)3
    1-29(36-19-23-10-6-14-33(
    23)3)32-28(24)35-16-13-30
    -17-21(35)2/h4-5,7-9,11,2
    1,23,30H,6,10,12-19H2,1-3
    H3/t21-,23+/m1/s1;
    UAZYYGRPOMNMMP-GGAORHGYSA-N    		 C[C@@H]1CNCCN1c2nc(OC[C@@H]3CCCN3C)nc4CN
    (CCc24)c5cccc6cccc(C)c56; Cc1cccc2c1c(cc
    c2)N3CCc4c(nc(nc4N5CCNCC5C)OCC6CCCN6C)C3
    ; C[CH]1CNCCN1c2nc(OC[CH]3CCCN3C)nc4CN(C
    Cc24)c5cccc6cccc(C)c56; Cc1cccc2c1c(ccc2
    )N3CCc4c(nc(nc4N5CCNC[C@H]5C)OC[C@@H]6CC
    CN6C)C3    		 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
    189
    05D
    CHEMBL4532699    		 1 C17 H23 N5 O InChI=1S/C17H23N5O/c1-13-
    10-19-22(12-13)15-4-7-18-
    11-16(15)21-8-5-14(6-9-21
    )17(23)20(2)3/h4,7,10-12,
    14H,5-6,8-9H2,1-3H3;
    MYSVNUHQXQZBQE-UHFFFAOYSA-N    		 Cc1cnn(c1)c2ccncc2N3CCC(CC3)C(=O)N(C)C;
    CN(C)C(=O)C1CCN(CC1)c2cnccc2n3cc(C)cn3;
    CN(C)C(=O)C1CCN(CC1)c1cnccc1n1cc(C)cn1    		 N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide
    190
    05E    		 3 C8 H18 N O9 P InChI=1S/C8H18NO9P/c9-1-2
    -16-19(14,15)18-7-6(12)5(
    11)4(3-10)17-8(7)13/h4-8,
    10-13H,1-3,9H2,(H,14,15)/
    t4-,5-,6+,7+,8+/m1/s1;
    AMJFTSXJOORFJX-HEIBUPTGSA-N    		 NCCO[P](O)(=O)O[CH]1[CH](O)O[CH](CO)[CH]
    (O)[CH]1O; NCCO[P](O)(=O)O[C@@H]1[C@@H](
    O)O[C@H](CO)[C@@H](O)[C@@H]1O; C(COP(=O)
    (O)OC1C(C(C(OC1O)CO)O)O)N; C(COP(=O)(O)O
    [C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)
    O)N    		 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate
    191
    05F    		 2 C30 H38 N6 O InChI=1S/C30H38N6O/c1-20-
    6-3-7-21-8-4-10-27(28(20)
    21)35-15-13-25-26(18-35)3
    2-30(37-19-24-9-5-14-34(2
    4)2)33-29(25)36-22-11-12-
    23(36)17-31-16-22/h3-4,6-
    8,10,22-24,31H,5,9,11-19H
    2,1-2H3/t22-,23+,24-/m0/s
    1;
    PDTKGMUEAPACDB-VXNXHJTFSA-N    		 Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5C6CCC5C
    NC6)OCC7CCCN7C)C3; Cc1cccc2c1c(ccc2)N3CC
    c4c(nc(nc4N5[C@@H]6CC[C@H]5CNC6)OC[C@@H]
    7CCCN7C)C3; CN1CCC[CH]1COc2nc3CN(CCc3c(n
    2)N4[CH]5CC[CH]4CNC5)c6cccc7cccc(C)c67;
    CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4[C@@H]5
    CC[C@H]4CNC5)c6cccc7cccc(C)c67    		 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
    192
    05G
    CHEMBL3306829
    ZINC000100048689    		 8 C18 H16 N2 O8 S2 InChI=1S/C18H16N2O8S2/c1-
    10-7-14(16(28-2)9-17(10)3
    0(25,26)27)19-20-18-13-5-
    4-12(29(22,23)24)8-11(13)
    3-6-15(18)21/h3-9,21H,1-2
    H3,(H,22,23,24)(H,25,26,2
    7)/b20-19+;
    UQWIHFJXDRNUDP-FMQUCBEESA-N    		 Cc1cc(/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O)c
    (cc1S(O)(=O)=O)OC; Cc1cc(c(cc1S(=O)(=O)O
    )OC)/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O; Cc
    1cc(c(cc1S(=O)(=O)O)OC)N=Nc2c3ccc(cc3ccc
    2O)S(=O)(=O)O; COc1cc(c(C)cc1N=Nc2c(O)cc
    c3cc(ccc23)[S](O)(=O)=O)[S](O)(=O)=O    		 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
    193
    05H    		 0 C23 H30 N5 O13 P InChI=1S/C23H30N5O13P/c1-
    10-6-27(21(33)25-18(10)31
    )16-4-13(29)14(40-16)5-24
    -15(30)3-12-17-20(28-7-11
    (2)19(32)26-22(28)34)41-2
    3(12,8-38-17)9-39-42(35,3
    6)37/h6-7,12-14,16-17,20,
    29H,3-5,8-9H2,1-2H3,(H,24
    ,30)(H,25,31,33)(H,26,32,
    34)(H2,35,36,37)/t12-,13-
    ,14+,16+,17+,20+,23+/m0/s
    1;
    ITNKNYJNRRELEH-CDWNFYEKSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CNC(=O)C[CH]3[C
    H]4OC[C]3(CO[P](O)(O)=O)O[CH]4N5C=C(C)C(
    =O)NC5=O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=
    O)C2CC(C(O2)CNC(=O)CC3C4C(OC3(CO4)COP(=O
    )(O)O)N5C=C(C(=O)NC5=O)C)O; CC1=CN(C(=O)
    NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C[C@
    H]3[C@@H]4[C@@H](O[C@]3(CO4)COP(=O)(O)O)
    N5C=C(C(=O)NC5=O)C)O; CC1=CN([C@H]2C[C@H
    ](O)[C@@H](CNC(=O)C[C@H]3[C@H]4OC[C@]3(C
    O[P](O)(O)=O)O[C@H]4N5C=C(C)C(=O)NC5=O)O
    2)C(=O)NC1=O    		 [(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
    194
    05I    		 3 C30 H38 N6 O InChI=1S/C30H38N6O/c1-20-
    6-3-7-21-8-4-10-27(28(20)
    21)35-15-13-25-26(18-35)3
    2-30(37-19-24-9-5-14-34(2
    4)2)33-29(25)36-16-22-11-
    12-23(17-36)31-22/h3-4,6-
    8,10,22-24,31H,5,9,11-19H
    2,1-2H3/t22-,23+,24-/m0/s
    1;
    KIWVGCSJQTTZJO-VXNXHJTFSA-N    		 Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5CC6CCC(
    C5)N6)OCC7CCCN7C)C3; CN1CCC[CH]1COc2nc3C
    N(CCc3c(n2)N4C[CH]5CC[CH](C4)N5)c6cccc7c
    ccc(C)c67; Cc1cccc2c1c(ccc2)N3CCc4c(nc(n
    c4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@H]7CCCN7
    C)C3; CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4C
    [C@@H]5CC[C@H](C4)N5)c6cccc7cccc(C)c67    		 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
    195
    05J
    CHEMBL5095036
    DB18028    		 1 C29 H34 N8 O2 InChI=1S/C29H34N8O2/c1-4-
    14-36-27(38)23-19-30-28(3
    1-21-7-9-22(10-8-21)35-17
    -15-34(3)16-18-35)33-26(2
    3)37(36)24-11-6-20-12-13-
    29(39,5-2)25(20)32-24/h4,
    6-11,19,39H,1,5,12-18H2,2
    -3H3,(H,30,31,33)/t29-/m1
    /s1;
    OXTSYWDBUVRXFF-GDLZYMKVSA-N    		 CC[C@]1(CCc2c1nc(cc2)N3c4c(cnc(n4)Nc5ccc
    (cc5)N6CCN(CC6)C)C(=O)N3CC=C)O; CC[C]1(O
    )CCc2ccc(nc12)N3N(CC=C)C(=O)c4cnc(Nc5ccc
    (cc5)N6CCN(C)CC6)nc34; CCC1(CCc2c1nc(cc2
    )N3c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)C(=
    O)N3CC=C)O; CC[C@@]1(O)CCc2ccc(nc12)N3N(
    CC=C)C(=O)c4cnc(Nc5ccc(cc5)N6CCN(C)CC6)n
    c34; CN1CCN(CC1)c1ccc(cc1)Nc1ncc2C(=O)N(
    CC=C)N(c2n1)c1ccc2CCC(O)(CC)c2n1    		 1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
    196
    05K    		 0 C22 H30 N5 O12 P InChI=1S/C22H30N5O12P/c1-
    10-7-26(21(32)24-19(10)30
    )17-4-12(15(39-17)9-37-40
    (34,35)36)3-16(29)23-6-14
    -13(28)5-18(38-14)27-8-11
    (2)20(31)25-22(27)33/h7-8
    ,12-15,17-18,28H,3-6,9H2,
    1-2H3,(H,23,29)(H,24,30,3
    2)(H,25,31,33)(H2,34,35,3
    6)/t12-,13-,14+,15+,17+,1
    8+/m0/s1;
    LKZCDFBGSPSCDT-LVBQRNIJSA-N    		 CC1=CN([C@H]2C[C@H](O)[C@@H](CNC(=O)C[C@
    H]3C[C@@H](O[C@@H]3CO[P](O)(O)=O)N4C=C(C
    )C(=O)NC4=O)O2)C(=O)NC1=O; CC1=CN(C(=O)N
    C1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)
    CC(=O)NC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(
    =O)NC4=O)C)O; CC1=CN([CH]2C[CH](O)[CH](C
    NC(=O)C[CH]3C[CH](O[CH]3CO[P](O)(O)=O)N4
    C=C(C)C(=O)NC4=O)O2)C(=O)NC1=O; CC1=CN(C
    (=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)CC(=O)NC
    C3C(CC(O3)N4C=C(C(=O)NC4=O)C)O    		 [(2S,3R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen phosphate
    197
    05L    		 6 C13 H26 O5 Se InChI=1S/C13H26O5Se/c1-2-
    3-4-5-6-7-19-13-12(17)11(
    16)10(15)9(8-14)18-13/h9-
    17H,2-8H2,1H3/t9-,10-,11+
    ,12-,13+/m1/s1;
    SHGOSUGSVFEXFV-LBELIVKGSA-N    		 CCCCCCC[Se]C1C(C(C(C(O1)CO)O)O)O; CCCCCC
    C[Se][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[
    C@H]1O; CCCCCCC[Se][C@H]1[C@@H]([C@H]([C
    @@H]([C@H](O1)CO)O)O)O; CCCCCCC[Se][CH]1
    O[CH](CO)[CH](O)[CH](O)[CH]1O; [Se](CCCC
    CCC)C1OC(C(O)C(O)C1O)CO    		 heptyl 1-seleno-beta-D-glucopyranoside;
    heptyl 1-seleno-beta-D-glucoside;
    heptyl 1-seleno-D-glucoside;
    heptyl 1-seleno-glucoside
    198
    05M    		 2 C37 H45 O4 P InChI=1S/C37H45O4P/c1-29-
    33(35(39)37(41-3)36(40-2)
    34(29)38)27-19-8-6-4-5-7-
    9-20-28-42(30-21-13-10-14
    -22-30,31-23-15-11-16-24-
    31)32-25-17-12-18-26-32/h
    10-18,21-26,42H,4-9,19-20
    ,27-28H2,1-3H3;
    BIPKQWZPPRRUAP-UHFFFAOYSA-N    		 CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCP(c
    2ccccc2)(c3ccccc3)c4ccccc4; COC1=C(OC)C(
    =O)C(=C(C)C1=O)CCCCCCCCCC[PH](c2ccccc2)(
    c3ccccc3)c4ccccc4    		 2,3-dimethoxy-5-methyl-6-[10-(triphenyl-$l^{5}-phosphanyl)decyl]cyclohexa-2,5-diene-1,4-dione
    199
    05N    		 0 C6 H11 N O3 InChI=1S/C6H11NO3/c1-3-4(
    8)2-7-5(3)6(9)10/h3-5,7-8
    H,2H2,1H3,(H,9,10)/t3-,4-
    ,5-/m0/s1;
    OKDDZUAFBARWMD-YUPRTTJUSA-N    		 C[C@H]1[C@H](CN[C@@H]1C(=O)O)O; CC1C(CNC
    1C(=O)O)O; C[CH]1[CH](O)CN[CH]1C(O)=O; C
    [C@H]1[C@@H](O)CN[C@@H]1C(O)=O; O=C(O)C1
    NCC(O)C1C    		 (3R,4R)-4-hydroxy-3-methyl-L-proline
    200
    05O
    ZINC000000128264    		 0 C10 H10 F3 N O3 InChI=1S/C10H10F3NO3/c11-
    10(12,13)17-7-3-1-6(2-4-7
    )5-8(14)9(15)16/h1-4,8H,5
    ,14H2,(H,15,16)/t8-/m0/s1;
    YZXUCQCJZKJMIR-QMMMGPOBSA-N    		 c1cc(ccc1C[C@@H](C(=O)O)N)OC(F)(F)F; N[C
    @@H](Cc1ccc(OC(F)(F)F)cc1)C(O)=O; N[CH](
    Cc1ccc(OC(F)(F)F)cc1)C(O)=O; c1cc(ccc1CC
    (C(=O)O)N)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)
    CC(N)C(=O)O    		 (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal
    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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