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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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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