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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    31601
    O8L    		 1 C18 H18 Cl N3 O3 InChI=1S/C18H18ClN3O3/c1-
    10-3-4-20-9-15(10)21-18(2
    4)11(2)12-5-13(19)7-14(6-
    12)25-17-8-16(23)22-17/h3
    -7,9,11,17H,8H2,1-2H3,(H,
    21,24)(H,22,23)/t11-,17+/
    m0/s1;
    NGODSAZXSLLARZ-APPDUMDISA-N    		 Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N
    2)c1; Cc1ccncc1NC(=O)[C@@H](C)c2cc(cc(c2
    )Cl)O[C@@H]3CC(=O)N3; C[C@H](C(=O)Nc1cnc
    cc1C)c2cc(Cl)cc(O[C@@H]3CC(=O)N3)c2; Cc1
    ccncc1NC(=O)C(C)c2cc(cc(c2)Cl)OC3CC(=O)N
    3; C[CH](C(=O)Nc1cnccc1C)c2cc(Cl)cc(O[CH
    ]3CC(=O)N3)c2    		 (2S)-2-(3-chloro-5-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)propanamide
    31602
    O8M
    CHEMBL460913
    ZINC000040393278    		 2 C14 H21 N7 O4 InChI=1S/C14H21N7O4/c1-6-
    19-9-12(16)17-5-18-13(9)2
    1(6)14-11(24)10(23)7(25-1
    4)3-20(2)4-8(15)22/h5,7,1
    0-11,14,23-24H,3-4H2,1-2H
    3,(H2,15,22)(H2,16,17,18)
    /t7-,10-,11-,14-/m1/s1;
    IRWBMXVMEDHEJW-FRJWGUMJSA-N    		 Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CC(=O)N)O
    )O)N; Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]
    ([C@H](O3)C[N@@](C)CC(=O)N)O)O)N; CN(C[C
    H]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc
    23)CC(N)=O; O=C(N)CN(C)CC3OC(n2c(nc1c(nc
    nc12)N)C)C(O)C3O; CN(C[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2c(C)nc3c(N)ncnc23)CC(N)=O    		 2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide;
    5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
    31603
    O8N
    CHEMBL1951714
    DB11220
    ZINC000008221075    		 1 C28 H58 O InChI=1S/C28H58O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-18-19-20-21-22-
    23-24-25-26-27-28-29/h29H
    ,2-28H2,1H3;
    CNNRPFQICPFDPO-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCCCCO octacosan-1-ol
    31604
    O8O    		 8 C25 H19 N O10 S2 InChI=1S/C25H19NO10S2/c27
    -19-6-5-15(7-20(19)28)37(
    33,34)14-3-1-13(2-4-14)12
    -26-18-10-23(31)21(29)8-1
    6(18)17-9-22(30)24(32)11-
    25(17)38(26,35)36/h1-11,2
    7-32H,12H2;
    BAXWNPHATMCEIN-UHFFFAOYSA-N    		 c1cc(ccc1CN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=
    O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O; Oc1cc
    c(cc1O)[S](=O)(=O)c2ccc(CN3c4cc(O)c(O)cc
    4c5cc(O)c(O)cc5[S]3(=O)=O)cc2; Oc1cc(ccc
    1O)S(=O)(=O)c1ccc(cc1)CN1c2cc(O)c(O)cc2c
    2cc(O)c(O)cc2S1(=O)=O    		 (10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
    31605
    O8P    		 0 C34 H40 Br N5 O9 InChI=1S/C34H40BrN5O9/c1-
    20-6-4-11-37-29(43)9-8-21
    (2)31(22(3)18-48-34(46)38
    -23-10-12-36-28(35)15-23)
    49-33(45)27-7-5-13-40(27)
    32(44)26-19-47-30(39-26)1
    7-25(42)16-24(41)14-20/h4
    ,6,8-10,12,14-15,19,21-22
    ,24,27,31,41H,5,7,11,13,1
    6-18H2,1-3H3,(H,37,43)(H,
    36,38,46)/b6-4+,9-8+,20-1
    4+/t21-,22-,24-,27-,31+/m
    1/s1;
    DVPGDVCEDLKOOR-IUBPLUFBSA-N    		 C[C@H](COC(=O)Nc1ccnc(Br)c1)[C@H]2OC(=O)
    [C@H]3CCCN3C(=O)c4coc(CC(=O)C[C@H](O)/C=
    C(C)/C=C/CNC(=O)/C=C/[C@H]2C)n4; C[C@@H]
    1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc
    (co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@H]
    (C)COC(=O)Nc4ccnc(c4)Br)O)/C; C[CH](COC(
    =O)Nc1ccnc(Br)c1)[CH]2OC(=O)[CH]3CCCN3C(
    =O)c4coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C
    =C[CH]2C)n4; C3(CC(Cc1nc(co1)C(N4C(C(=O)
    OC(C(COC(Nc2cc(Br)ncc2)=O)C)C(C=CC(NCC=C
    C(=C3)C)=O)C)CCC4)=O)=O)O; CC1C=CC(=O)NC
    C=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=
    O)OC1C(C)COC(=O)Nc4ccnc(c4)Br)O)C    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl (2-bromopyridin-4-yl)carbamate
    31606
    O8Q
    CHEMBL4764177    		 1 C36 H41 Cl N6 O3 InChI=1S/C36H41ClN6O3/c37
    -29-18-13-26(14-19-29)21-
    22-39-36(46)32(20-15-25-7
    -3-1-4-8-25)42-34(44)28-1
    6-11-27(12-17-28)23-40-35
    (45)31-24-41-43(33(31)38)
    30-9-5-2-6-10-30/h2,5-6,9
    -14,16-19,24-25,32H,1,3-4
    ,7-8,15,20-23,38H2,(H,39,
    46)(H,40,45)(H,42,44)/t32
    -/m0/s1;
    ODDDHFFTESWGNQ-YTTGMZPUSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)NC(CCC4CCCCC4)C(=O)NCCc5ccc(cc5)Cl)N;
    Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC
    3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5; N
    c1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CC
    C3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5;
    c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)N[C@@H](CCC4CCCCC4)C(=O)NCCc5ccc(cc5)C
    l)N    		 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    31607
    O8R    		 16 C7 H11 N O5 InChI=1S/C7H11NO5/c1-5(9)
    6(8-11)7(10)13-4-3-12-2/h
    11H,3-4H2,1-2H3/b8-6-;
    QNWLIKDDTJMEGE-VURMDHGXSA-N    		 COCCOC(=O)\C(=N/O)C(C)=O; COCCOC(=O)C(=N
    O)C(C)=O; CC(=O)C(=NO)C(=O)OCCOC; CC(=O)
    /C(=N/O)/C(=O)OCCOC    		 2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate;
    2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate
    31608
    O8S    		 0 C36 H41 F3 N4 O9 InChI=1S/C36H41F3N4O9/c1-
    21-6-4-14-40-30(46)13-8-2
    2(2)32(23(3)19-51-35(49)4
    1-25-11-9-24(10-12-25)36(
    37,38)39)52-34(48)29-7-5-
    15-43(29)33(47)28-20-50-3
    1(42-28)18-27(45)17-26(44
    )16-21/h4,6,8-13,16,20,22
    -23,26,29,32,44H,5,7,14-1
    5,17-19H2,1-3H3,(H,40,46)
    (H,41,49)/b6-4+,13-8+,21-
    16+/t22-,23-,26-,29-,32+/
    m1/s1;
    QSYJCJBWWVFSHG-FJYLNHJQSA-N    		 CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(
    =O)N3CCCC3C(=O)OC1C(C)COC(=O)Nc4ccc(cc4)
    C(F)(F)F)O)C; C[C@@H]1/C=C/C(=O)NC/C=C/C
    (=C/[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@
    H]3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4ccc(cc
    4)C(F)(F)F)O)/C; C[CH](COC(=O)Nc1ccc(cc1
    )C(F)(F)F)[CH]2OC(=O)[CH]3CCCN3C(=O)c4co
    c(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]2
    C)n4; C[C@H](COC(=O)Nc1ccc(cc1)C(F)(F)F)
    [C@H]2OC(=O)[C@H]3CCCN3C(=O)c4coc(CC(=O)
    C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]2C
    )n4; C2(=CC(CC(Cc1nc(co1)C(N4C(C(=O)OC(C
    (C=CC(NCC=C2)=O)C)C(C)COC(=O)Nc3ccc(C(F)
    (F)F)cc3)CCC4)=O)=O)O)C    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate
    31609
    O8T
    CHEMBL4749084    		 1 C34 H44 N6 O3 InChI=1S/C34H44N6O3/c35-3
    1-29(23-37-40(31)28-14-8-
    3-9-15-28)33(42)36-22-25-
    16-19-26(20-17-25)32(41)3
    9-30(21-18-24-10-4-1-5-11
    -24)34(43)38-27-12-6-2-7-
    13-27/h3,8-9,14-17,19-20,
    23-24,27,30H,1-2,4-7,10-1
    3,18,21-22,35H2,(H,36,42)
    (H,38,43)(H,39,41)/t30-/m
    0/s1;
    PKDCKOQKRFFVGE-PMERELPUSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)NC(CCC4CCCCC4)C(=O)NC5CCCCC5)N; Nc1n(n
    cc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCC
    CC3)C(=O)NC4CCCCC4)c5ccccc5; c1ccc(cc1)n
    2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](C
    CC4CCCCC4)C(=O)NC5CCCCC5)N; Nc1n(ncc1C(=
    O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O
    )NC4CCCCC4)c5ccccc5    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    31610
    O8U
    CHEMBL295652
    ZINC000004556034    		 2 C7 H9 N O InChI=1S/C7H9NO/c1-9-7-4-
    2-6(8)3-5-7/h2-5H,8H2,1H3;
    BHAAPTBBJKJZER-UHFFFAOYSA-N    		 COc1ccc(cc1)N; COc1ccc(N)cc1 4-methoxyaniline
    31611
    O8V    		 0 C38 H43 N5 O9 InChI=1S/C38H43N5O9/c1-23
    -8-6-14-39-33(46)13-12-24
    (2)35(25(3)21-51-38(49)42
    -32-17-26-9-4-5-10-27(26)
    20-40-32)52-37(48)31-11-7
    -15-43(31)36(47)30-22-50-
    34(41-30)19-29(45)18-28(4
    4)16-23/h4-6,8-10,12-13,1
    6-17,20,22,24-25,28,31,35
    ,44H,7,11,14-15,18-19,21H
    2,1-3H3,(H,39,46)(H,40,42
    ,49)/b8-6+,13-12+,23-16+/
    t24-,25+,28-,31-,35+/m1/s
    1;
    TZVIVTYQVAVLJC-VQXLESIQSA-N    		 C[C@@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(
    =O)[C@H]4CCCN4C(=O)c5coc(CC(=O)C[C@H](O)
    /C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5; CC1C
    =CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N
    3CCCC3C(=O)OC1C(C)COC(=O)Nc4cc5ccccc5cn4
    )O)C; C[CH](COC(=O)Nc1cc2ccccc2cn1)[CH]3
    OC(=O)[CH]4CCCN4C(=O)c5coc(CC(=O)C[CH](O
    )C=C(C)C=CCNC(=O)C=C[CH]3C)n5; C[C@@H]1/
    C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc(c
    o2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@@H](
    C)COC(=O)Nc4cc5ccccc5cn4)O)/C; C4(O)C=C(
    C=CCNC(C=CC(C)C(C(C)COC(=O)Nc1ncc2c(c1)c
    ccc2)OC(C3CCCN3C(c5coc(CC(C4)=O)n5)=O)=O
    )=O)C    		 (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
    31612
    O8W    		 1 C32 H42 N6 O3 InChI=1S/C32H42N6O3/c1-3-
    22(2)36-32(41)28(19-16-23
    -10-6-4-7-11-23)37-30(39)
    25-17-14-24(15-18-25)20-3
    4-31(40)27-21-35-38(29(27
    )33)26-12-8-5-9-13-26/h5,
    8-9,12-15,17-18,21-23,28H
    ,3-4,6-7,10-11,16,19-20,3
    3H2,1-2H3,(H,34,40)(H,36,
    41)(H,37,39)/t22-,28-/m0/
    s1;
    XHAOZPSJXRBUJD-DWACAAAGSA-N    		 CC[C@H](C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c
    2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2; CC[C
    H](C)NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(C
    NC(=O)c3cnn(c3N)c4ccccc4)cc2; CCC(C)NC(=
    O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3
    cnn(c3N)c4ccccc4; CC[C@H](C)NC(=O)[C@H](
    CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(
    c3N)c4ccccc4    		 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    31613
    O8X    		 8 C20 H19 N O7 S2 InChI=1S/C20H19NO7S2/c22-
    15-2-1-3-17(12-15)29(25,2
    6)16-6-4-14(5-7-16)10-11-
    21-30(27,28)18-8-9-19(23)
    20(24)13-18/h1-9,12-13,21
    -24H,10-11H2;
    WVXXJFOMKHHPNL-UHFFFAOYSA-N    		 Oc1cccc(c1)[S](=O)(=O)c2ccc(CCN[S](=O)(=
    O)c3ccc(O)c(O)c3)cc2; c1cc(cc(c1)S(=O)(=
    O)c2ccc(cc2)CCNS(=O)(=O)c3ccc(c(c3)O)O)O
    ; Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O
    )(=O)c1cc(O)ccc1    		 3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide
    31614
    O8Y
    CHEMBL280331
    ZINC000001641021    		 4 C6 H12 O InChI=1S/C6H12O/c1-2-3-4-
    5-6-7/h6H,2-5H2,1H3;
    JARKCYVAAOWBJS-UHFFFAOYSA-N    		 CCCCCC=O; C(CC=O)CCC hexanal
    31615
    O8Z
    CHEMBL4784037    		 1 C33 H44 N6 O3 InChI=1S/C33H44N6O3/c1-23
    (2)19-20-35-33(42)29(18-1
    5-24-9-5-3-6-10-24)38-31(
    40)26-16-13-25(14-17-26)2
    1-36-32(41)28-22-37-39(30
    (28)34)27-11-7-4-8-12-27/
    h4,7-8,11-14,16-17,22-24,
    29H,3,5-6,9-10,15,18-21,3
    4H2,1-2H3,(H,35,42)(H,36,
    41)(H,38,40)/t29-/m0/s1;
    LOQKXJXODLGEKL-LJAQVGFWSA-N    		 CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2cc
    c(CNC(=O)c3cnn(c3N)c4ccccc4)cc2; CC(C)CC
    NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O
    )c3cnn(c3N)c4ccccc4)cc2; CC(C)CCNC(=O)[C
    @H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3
    cnn(c3N)c4ccccc4; CC(C)CCNC(=O)C(CCC1CCC
    CC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4c
    cccc4    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    31616
    O90
    CHEMBL23296
    ZINC000003834054    		 2 C22 H21 Cl F3 N O4 S InChI=1S/C22H21ClF3NO4S/c
    1-2-4-14-17(7-6-15-20(14)
    31-27-21(15)22(24,25)26)3
    0-9-3-10-32-18-8-5-13(11-
    16(18)23)12-19(28)29/h5-8
    ,11H,2-4,9-10,12H2,1H3,(H
    ,28,29);
    TZBRFAASYWFUGK-UHFFFAOYSA-N    		 O=C(O)Cc3ccc(SCCCOc2ccc1c(onc1C(F)(F)F)c
    2CCC)c(Cl)c3; CCCc1c(OCCCSc2ccc(CC(O)=O)
    cc2Cl)ccc3c1onc3C(F)(F)F; CCCc1c(ccc2c1o
    nc2C(F)(F)F)OCCCSc3ccc(cc3Cl)CC(=O)O    		 {3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid
    31617
    O91
    CHEMBL1272023    		 2 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-12
    -5-7-13(8-6-12)20-21-11-1
    5(22-20)18(23)14-9-16(24-
    2)19(26-4)17(10-14)25-3/h
    5-11H,1-4H3,(H,21,22);
    NQHVDNDKHQBFKP-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc
    (C)cc3; Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc
    (c(c(c3)OC)OC)OC; c1c(OC)c(c(cc1C(=O)c2c
    nc(n2)c3ccc(cc3)C)OC)OC    		 [2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
    31618
    O92
    CHEMBL2152252
    ZINC000095575373    		 1 C18 H14 Cl F2 N5 O3 S InChI=1S/C18H14ClF2N5O3S/
    c1-23-18(27)16-17(22)24-8
    -13(25-16)9-5-6-10(19)14(
    7-9)30(28,29)26-12-4-2-3-
    11(20)15(12)21/h2-8,26H,1
    H3,(H2,22,24)(H,23,27);
    GEYLKEHPEKRUTC-UHFFFAOYSA-N    		 CNC(=O)c1nc(cnc1N)c2ccc(Cl)c(c2)[S](=O)(
    =O)Nc3cccc(F)c3F; CNC(=O)c1c(ncc(n1)c2cc
    c(c(c2)S(=O)(=O)Nc3cccc(c3F)F)Cl)N; O=C(
    c1nc(cnc1N)c2ccc(Cl)c(c2)S(=O)(=O)Nc3ccc
    c(F)c3F)NC    		 3-AMINO-6-{4-CHLORO-3-[(2,3-DIFLUOROPHENYL)SULFAMOYL]PHENYL}-N-METHYLPYRAZINE-2-CARBOXAMIDE
    31619
    O93    		 6 C12 H27 B N2 O5 InChI=1S/C12H27BN2O5/c1-1
    5(2)8-10-4-3-9(5-6-13(18,
    19)20)7-12(10,14)11(16)17
    /h9-10,18-19H,3-8,14,20H2
    ,1-2H3,(H,16,17)/q+1/t9-,
    10-,12+/m0/s1;
    MIFIXLBUGCLQNB-JBLDHEPKSA-N    		 B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)C)([OH2+])
    (O)O; CN(C)C[CH]1CC[CH](CC[B](O)(O)[OH2+
    ])C[C]1(N)C(O)=O; B(CC[C@@H]1CC[C@H]([C@
    ](C1)(C(=O)O)N)CN(C)C)([OH2+])(O)O; CN(C
    )C[C@@H]1CC[C@@H](CC[B](O)(O)[OH2+])C[C@
    ]1(N)C(O)=O    		 2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    31620
    O94    		 2 C19 H19 F N4 O2 InChI=1S/C19H19FN4O2/c20-
    14-5-3-12(4-6-14)10-17(26
    )24-9-1-2-13(11-24)18-15-
    7-8-16(25)21-19(15)23-22-
    18/h3-8,13H,1-2,9-11H2,(H
    2,21,22,23,25)/t13-/m0/s1;
    JKWFFWGCDOMXTH-ZDUSSCGKSA-N    		 Oc1ccc2c([nH]nc2[CH]3CCCN(C3)C(=O)Cc4ccc
    (F)cc4)n1; c1cc(ccc1CC(=O)N2CCC[C@@H](C2
    )c3c4ccc(nc4[nH]n3)O)F; c1cc(ccc1CC(=O)N
    2CCCC(C2)c3c4ccc(nc4[nH]n3)O)F; Oc1ccc2c
    ([nH]nc2[C@H]3CCCN(C3)C(=O)Cc4ccc(F)cc4)
    n1    		 2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone
    31621
    O95
    ZINC000263620879    		 2 C17 H17 F3 N4 O3 S InChI=1S/C17H17F3N4O3S/c1
    -8-9(17(18,19)20)6-10-13(
    12(8)23-26)28-15(22-10)14
    -21-11(7-27-14)16(25)24-4
    -2-3-5-24/h6,11,23,26H,2-
    5,7H2,1H3/t11-/m0/s1;
    PDLYFURAMRBJFN-NSHDSACASA-N    		 Cc1c(cc2c(c1NO)sc(n2)C3=N[C@@H](CO3)C(=O
    )N4CCCC4)C(F)(F)F; Cc1c(cc2c(c1NO)sc(n2)
    C3=NC(CO3)C(=O)N4CCCC4)C(F)(F)F; Cc1c(NO
    )c2sc(nc2cc1C(F)(F)F)C3=N[CH](CO3)C(=O)N
    4CCCC4; Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N
    [C@@H](CO3)C(=O)N4CCCC4; FC(F)(F)c1cc2nc
    (sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4    		 {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
    31622
    O96
    ZINC000058638820    		 1 C19 H17 Cl F3 N3 O4 InChI=1S/C19H17ClF3N3O4/c
    1-2-12(16(27)17(24)28)26-
    18(29)11-6-7-13(14(15(11)
    20)19(21,22)23)30-9-10-5-
    3-4-8-25-10/h3-8,12H,2,9H
    2,1H3,(H2,24,28)(H,26,29)
    /t12-/m0/s1;
    VMSZYKRQEOLBRN-LBPRGKRZSA-N    		 O=C(N)C(=O)C(NC(=O)c2ccc(OCc1ncccc1)c(c2
    Cl)C(F)(F)F)CC; CC[C@@H](C(=O)C(=O)N)NC(
    =O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2; CCC
    (C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F
    )OCc2ccccn2; CC[CH](NC(=O)c1ccc(OCc2cccc
    n2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O; CC[C@H](
    NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C
    (=O)C(N)=O    		 N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
    31623
    O97
    CHEMBL5203368    		 1 C17 H14 N2 O2 S2 InChI=1S/C17H14N2O2S2/c18
    -16(20)15-8-11-10(2-1-3-1
    2(11)23-15)13-6-7-14(22-1
    3)17(21)19-9-4-5-9/h1-3,6
    -9H,4-5H2,(H2,18,20)(H,19
    ,21);
    QYQDTYWXMRWCEU-UHFFFAOYSA-N    		 NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NC4CC4)c2c
    1; c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)
    NC4CC4; c1(sc(cc1)C(NC2CC2)=O)c4cccc3c4c
    c(C(N)=O)s3    		 4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
    31624
    O98
    CHEMBL4789011    		 1 C33 H44 N6 O3 InChI=1S/C33H44N6O3/c1-3-
    26(4-2)37-33(42)29(20-17-
    23-11-7-5-8-12-23)38-31(4
    0)25-18-15-24(16-19-25)21
    -35-32(41)28-22-36-39(30(
    28)34)27-13-9-6-10-14-27/
    h6,9-10,13-16,18-19,22-23
    ,26,29H,3-5,7-8,11-12,17,
    20-21,34H2,1-2H3,(H,35,41
    )(H,37,42)(H,38,40)/t29-/
    m0/s1;
    JZQSHIUOCIDLSA-LJAQVGFWSA-N    		 CCC(CC)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2cc
    c(cc2)CNC(=O)c3cnn(c3N)c4ccccc4; CCC(CC)
    NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=
    O)c3cnn(c3N)c4ccccc4)cc2; CCC(CC)NC(=O)C
    (CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn
    (c3N)c4ccccc4; CCC(CC)NC(=O)[CH](CCC1CCC
    CC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc
    4)cc2    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    31625
    O99    		 8 C19 H17 N O7 S2 InChI=1S/C19H17NO7S2/c21-
    14-2-1-3-16(10-14)28(24,2
    5)15-6-4-13(5-7-15)12-20-
    29(26,27)17-8-9-18(22)19(
    23)11-17/h1-11,20-23H,12H
    2;
    VUAKJQMZHVAFHX-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O
    )c3ccc(c(c3)O)O)O; Oc1cccc(c1)[S](=O)(=O
    )c2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2;
    Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=
    O)c1cc(O)ccc1    		 3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
    31626
    O9A
    CHEMBL4517118    		 1 C20 H19 F N2 O4 S InChI=1S/C20H19FN2O4S/c1-
    3-27-16-10-13(2)19(21)18(
    12-16)20(24)22-23-28(25,2
    6)17-9-8-14-6-4-5-7-15(14
    )11-17/h4-12,23H,3H2,1-2H
    3,(H,22,24);
    ZHPGBCFNKHBCKG-UHFFFAOYSA-N    		 CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccc3ccc
    cc3c2)F)C; CCOc1cc(C)c(F)c(c1)C(=O)NN[S]
    (=O)(=O)c2ccc3ccccc3c2; c3(C(=O)NNS(c1cc
    2c(cc1)cccc2)(=O)=O)cc(OCC)cc(c3F)C    		 5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
    31627
    O9B
    ZINC000001621096    		 4 C7 H13 N O2 InChI=1S/C7H13NO2/c1-8-5-
    3-2-4-6(8)7(9)10/h6H,2-5H
    2,1H3,(H,9,10)/t6-/m1/s1;
    BPSLZWSRHTULGU-ZCFIWIBFSA-N    		 CN1CCCCC1C(=O)O; CN1CCCC[C@@H]1C(O)=O; C
    N1CCCC[C@@H]1C(=O)O; CN1CCCC[CH]1C(O)=O    		 (2~{R})-1-methylpiperidine-2-carboxylic acid
    31628
    O9C    		 2 C18 H15 N5 O2 InChI=1S/C18H15N5O2/c1-2-
    12(10-19-5-1)18-21-14-4-3
    -13-16(17(14)25-18)22-15(
    11-20-13)23-6-8-24-9-7-23
    /h1-5,10-11H,6-9H2;
    LXMGHBPXSOJCIZ-UHFFFAOYSA-N    		 C1CN(CCO1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5;
    c1cc(cnc1)c2nc3ccc4c(c3o2)nc(cn4)N5CCOC
    C5    		 8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline
    31629
    O9D
    CHEMBL4443232    		 1 C16 H17 F N2 O4 S InChI=1S/C16H17FN2O4S/c1-
    3-23-12-9-11(2)15(17)14(1
    0-12)16(20)18-19-24(21,22
    )13-7-5-4-6-8-13/h4-10,19
    H,3H2,1-2H3,(H,18,20);
    JKKRGQGRKITOSW-UHFFFAOYSA-N    		 c2(C(=O)NNS(c1ccccc1)(=O)=O)cc(OCC)cc(c2
    F)C; CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=
    O)c2ccccc2; CCOc1cc(c(c(c1)C(=O)NNS(=O)(
    =O)c2ccccc2)F)C    		 5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide
    31630
    O9E    		 0 C30 H38 N8 O2 S2 InChI=1S/C30H38N8O2S2/c1-
    7-12-38-18-22(32-34-38)16
    -36(6)30(40)28-14-26(20(4
    )42-28)24-11-9-10-23(24)2
    5-13-27(41-19(25)3)29(39)
    35(5)15-21-17-37(8-2)33-3
    1-21/h13-14,17-18H,7-12,1
    5-16H2,1-6H3;
    GGDTYYUIMGUGDO-UHFFFAOYSA-N    		 CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)
    c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1; CCC
    n1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3
    )c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC    		 ~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide
    31631
    O9F
    CHEMBL401912
    ZINC000000157405    		 2 C9 H10 O2 InChI=1S/C9H10O2/c1-7(10)
    8-3-5-9(11-2)6-4-8/h3-6H,
    1-2H3;
    NTPLXRHDUXRPNE-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)OC; COc1ccc(cc1)C(C)=O 1-(4-methoxyphenyl)ethanone
    31632
    O9G
    CHEMBL4581401    		 1 C17 H15 F N4 O3 S InChI=1S/C17H15FN4O3S/c1-
    12-10-13(22-9-5-8-19-22)1
    1-15(16(12)18)17(23)20-21
    -26(24,25)14-6-3-2-4-7-14
    /h2-11,21H,1H3,(H,20,23);
    HKELVRVKFVSBKX-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3
    cccn3; c3n(c1cc(c(c(C)c1)F)C(=O)NNS(c2cc
    ccc2)(=O)=O)ncc3; Cc1cc(cc(C(=O)NN[S](=O
    )(=O)c2ccccc2)c1F)n3cccn3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide
    31633
    O9H    		 2 C22 H33 N2 O4 S InChI=1S/C22H32N2O4S/c1-1
    5(2)18(23-4)12-20(28-16(3
    )26)22-24-19(13-25)21(29-
    22)10-11-27-14-17-8-6-5-7
    -9-17/h5-9,13,15,18,20,22
    -24H,10-12,14H2,1-4H3/p+1
    /t18-,20-,22+/m1/s1;
    PGOBLOKJRKQHRJ-UZKOGDIHSA-O    		 C[NH2+][CH](C[CH](OC(C)=O)[CH]1NC(=C(CCO
    Cc2ccccc2)S1)C=O)C(C)C; C[NH2+][C@H](C[C
    @@H](OC(C)=O)[C@H]1NC(=C(CCOCc2ccccc2)S1
    )C=O)C(C)C; CC(C)C(CC(C1NC(=C(S1)CCOCc2c
    cccc2)C=O)OC(=O)C)[NH2+]C; CC(C)[C@@H](C
    [C@H](C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)
    C)[NH2+]C    		 [(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium
    31634
    O9I    		 12 C25 H21 N O9 S2 InChI=1S/C25H21NO9S2/c27-
    17-5-3-16(4-6-17)20-12-23
    (30)24(31)13-25(20)37(34,
    35)26-14-15-1-7-18(8-2-15
    )36(32,33)19-9-10-21(28)2
    2(29)11-19/h1-13,26-31H,1
    4H2;
    HSSFPFXEQQQRPL-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3
    ccc(cc3)[S](=O)(=O)c4ccc(O)c(O)c4; O=S(=
    O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c
    1cc(O)c(O)cc1c1ccc(O)cc1; c1cc(ccc1CNS(=
    O)(=O)c2cc(c(cc2c3ccc(cc3)O)O)O)S(=O)(=O
    )c4ccc(c(c4)O)O    		 N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
    31635
    O9J
    CHEMBL4462062    		 1 C19 H16 F N3 O3 S InChI=1S/C19H16FN3O3S/c1-
    13-11-14(17-9-5-6-10-21-1
    7)12-16(18(13)20)19(24)22
    -23-27(25,26)15-7-3-2-4-8
    -15/h2-12,23H,1H3,(H,22,2
    4);
    MWANLGMUCLJUNG-UHFFFAOYSA-N    		 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)
    c3ccccn3; Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c
    2ccccc2)c3ccccn3; c3ccnc(c2cc(C(=O)NNS(c
    1ccccc1)(=O)=O)c(c(C)c2)F)c3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyridin-2-yl)benzohydrazide
    31636
    O9K    		 2 C13 H20 N2 O3 S InChI=1S/C13H20N2O3S/c1-8
    (2)11(14-4)5-12(18-9(3)17
    )13-15-10(6-16)7-19-13/h6
    -8,11-12,14H,5H2,1-4H3/t1
    1-,12-/m1/s1;
    QIMGLCHKHZYHQD-VXGBXAGGSA-N    		 CN[C@H](C[C@@H](OC(C)=O)c1scc(C=O)n1)C(C
    )C; CC(C)[C@@H](C[C@H](c1nc(cs1)C=O)OC(=
    O)C)NC; CN[CH](C[CH](OC(C)=O)c1scc(C=O)n
    1)C(C)C; CC(C)C(CC(c1nc(cs1)C=O)OC(=O)C)
    NC    		 [(1~{R},3~{R})-1-(4-methanoyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] ethanoate
    31637
    O9L    		 2 C18 H15 N5 O S InChI=1S/C18H15N5OS/c1-2-
    12(10-19-5-1)18-21-14-4-3
    -13-16(17(14)24-18)22-15(
    11-20-13)23-6-8-25-9-7-23
    /h1-5,10-11H,6-9H2;
    ZJBIEWDRPAVJAY-UHFFFAOYSA-N    		 C1CN(CCS1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5;
    c1cc(cnc1)c2nc3ccc4c(c3o2)nc(cn4)N5CCSC
    C5    		 2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline
    31638
    O9M
    CHEMBL4449359    		 1 C18 H15 F N4 O3 S InChI=1S/C18H15FN4O3S/c1-
    12-10-13(17-20-8-5-9-21-1
    7)11-15(16(12)19)18(24)22
    -23-27(25,26)14-6-3-2-4-7
    -14/h2-11,23H,1H3,(H,22,2
    4);
    ZEILGPBOAJFIRQ-UHFFFAOYSA-N    		 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)
    c3ncccn3; Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c
    2ccccc2)c3ncccn3; c3ccnc(c2cc(C(=O)NNS(c
    1ccccc1)(=O)=O)c(c(C)c2)F)n3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide
    31639
    O9N    		 1 C12 H18 N2 O2 InChI=1S/C12H18N2O2/c1-16
    -12(15)11(14)8-10(13)7-9-
    5-3-2-4-6-9/h2-6,10-11H,7
    -8,13-14H2,1H3/t10-,11-/m
    0/s1;
    GXDWYXRQHBMHOS-QWRGUYRKSA-N    		 COC(=O)[C@H](C[C@H](Cc1ccccc1)N)N; COC(=
    O)C(CC(Cc1ccccc1)N)N; COC(=O)[CH](N)C[CH
    ](N)Cc1ccccc1; COC(=O)[C@@H](N)C[C@@H](N
    )Cc1ccccc1    		 methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate
    31640
    O9O    		 1 C23 H18 Cl N3 O3 InChI=1S/C23H18ClN3O3/c1-
    29-22-7-4-8-23(27-22)30-1
    9-11-17(24)10-18(12-19)26
    -21(28)9-16-14-25-13-15-5
    -2-3-6-20(15)16/h2-8,10-1
    4H,9H2,1H3,(H,26,28);
    ZJXCDXGMXIYGBJ-UHFFFAOYSA-N    		 COc1cccc(n1)Oc2cc(cc(c2)Cl)NC(=O)Cc3cncc
    4c3cccc4; COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3
    cncc4ccccc34)c2)n1; COc1cccc(Oc2cc(NC(=O
    )Cc3cncc4ccccc43)cc(Cl)c2)n1    		 N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide
    31641
    O9P
    CHEMBL4464572    		 1 C17 H17 F N2 O4 S InChI=1S/C17H17FN2O4S/c1-
    3-9-24-13-10-12(2)16(18)1
    5(11-13)17(21)19-20-25(22
    ,23)14-7-5-4-6-8-14/h3-8,
    10-11,20H,1,9H2,2H3,(H,19
    ,21);
    FEYQZXJYMGGAIM-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)OC
    C=C; Cc1cc(OCC=C)cc(c1F)C(=O)NN[S](=O)(=
    O)c2ccccc2; [C@H](=C)COc2cc(C(=O)NNS(c1c
    cccc1)(=O)=O)c(c(C)c2)F    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide
    31642
    O9Q
    CHEMBL3781227
    ZINC000653729309    		 1 C16 H12 O4 InChI=1S/C16H12O4/c1-9-3-
    2-4-10(5-9)14-8-13(19)16-
    12(18)6-11(17)7-15(16)20-
    14/h2-8,17-18H,1H3;
    IGTBSDZAEVYRPZ-UHFFFAOYSA-N    		 Cc1cccc(c1)C2=CC(=O)c3c(O)cc(O)cc3O2; Cc
    1cccc(c1)C2=CC(=O)c3c(cc(cc3O2)O)O    		 2-(3-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
    31643
    O9R    		 8 C25 H21 N O8 S2 InChI=1S/C25H21NO8S2/c27-
    18-8-6-17(7-9-18)22-13-23
    (29)24(30)14-25(22)36(33,
    34)26-15-16-4-10-20(11-5-
    16)35(31,32)21-3-1-2-19(2
    8)12-21/h1-14,26-30H,15H2;
    GAYXUPABCIZYGF-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3
    ccc(cc3)[S](=O)(=O)c4cccc(O)c4; c1cc(cc(
    c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(
    cc3c4ccc(cc4)O)O)O)O; O=S(=O)(NCc1ccc(cc
    1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1c
    cc(O)cc1    		 4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
    31644
    O9S
    CHEMBL4513861    		 1 C17 H19 F N2 O4 S InChI=1S/C17H19FN2O4S/c1-
    11(2)24-13-9-12(3)16(18)1
    5(10-13)17(21)19-20-25(22
    ,23)14-7-5-4-6-8-14/h4-11
    ,20H,1-3H3,(H,19,21);
    REQXSAOLNCUPGK-UHFFFAOYSA-N    		 C(=O)(c1c(c(cc(c1)OC(C)C)C)F)NNS(c2ccccc
    2)(=O)=O; CC(C)Oc1cc(C)c(F)c(c1)C(=O)NN[
    S](=O)(=O)c2ccccc2; Cc1cc(cc(c1F)C(=O)NN
    S(=O)(=O)c2ccccc2)OC(C)C    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(propan-2-yl)oxy]benzohydrazide
    31645
    O9T
    CHEMBL182262
    ZINC000028360254    		 1 C16 H12 O4 InChI=1S/C16H12O4/c1-9-2-
    4-10(5-3-9)14-8-13(19)16-
    12(18)6-11(17)7-15(16)20-
    14/h2-8,17-18H,1H3;
    PXFZXOXUQVAZOV-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O; Cc
    1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2    		 2-(4-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
    31646
    O9U    		 1 C18 H16 Cl N O2 InChI=1S/C18H16ClNO2/c19-
    15-7-6-14(12-20-9-8-16(21
    )11-18(20)22)17(10-15)13-
    4-2-1-3-5-13/h1-7,10-11,2
    1H,8-9,12H2;
    KDZNNGBVIZWMEE-UHFFFAOYSA-N    		 OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3; C
    lc1ccc(CN2CCC(O)=CC2=O)c(c1)c1ccccc1; c1
    ccc(cc1)c2cc(ccc2CN3CCC(=CC3=O)O)Cl    		 1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one
    31647
    O9V
    CHEMBL4560554    		 1 C17 H19 F N2 O4 S InChI=1S/C17H19FN2O4S/c1-
    3-9-24-13-10-12(2)16(18)1
    5(11-13)17(21)19-20-25(22
    ,23)14-7-5-4-6-8-14/h4-8,
    10-11,20H,3,9H2,1-2H3,(H,
    19,21);
    GOFZTZBCDBZRIA-UHFFFAOYSA-N    		 CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2
    )F)C; C(=O)(c1c(c(cc(c1)OCCC)C)F)NNS(c2c
    cccc2)(=O)=O; CCCOc1cc(C)c(F)c(c1)C(=O)N
    N[S](=O)(=O)c2ccccc2    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide
    31648
    O9W
    CHEMBL4790845    		 1 C24 H26 Cl F N6 O InChI=1S/C24H26ClFN6O/c1-
    17-14-30(15-19-3-8-23(26)
    9-4-19)11-12-31(17)24(33)
    10-6-20-5-7-22(25)13-21(2
    0)16-32-28-18(2)27-29-32/
    h3-10,13,17H,11-12,14-16H
    2,1-2H3/b10-6+/t17-/m1/s1;
    VZLIOCMTERNIPD-DKISHCGFSA-N    		 C[C@@H]1CN(CCN1C(=O)/C=C/c2ccc(Cl)cc2Cn3
    nnc(C)n3)Cc4ccc(F)cc4; Cc1nnn(n1)Cc2cc(c
    cc2/C=C/C(=O)N3CCN(C[C@H]3C)Cc4ccc(cc4)F
    )Cl; C[CH]1CN(CCN1C(=O)C=Cc2ccc(Cl)cc2Cn
    3nnc(C)n3)Cc4ccc(F)cc4; Cc1nnn(n1)Cc2cc(
    ccc2C=CC(=O)N3CCN(CC3C)Cc4ccc(cc4)F)Cl    		 (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one
    31649
    O9X    		 1 C10 H12 F2 N2 O2 InChI=1S/C10H12F2N2O2/c1-
    6-3-4-13-5-8(6)14-9(15)7(
    2)16-10(11)12/h3-5,7,10H,
    1-2H3,(H,14,15)/t7-/m1/s1;
    XVSORZZOZIKMAO-SSDOTTSWSA-N    		 Cc1ccncc1NC(=O)C(C)OC(F)F; O=C(Nc1cnccc1
    C)C(C)OC(F)F; Cc1ccncc1NC(=O)[C@@H](C)OC
    (F)F; C[CH](OC(F)F)C(=O)Nc1cnccc1C; C[C@
    @H](OC(F)F)C(=O)Nc1cnccc1C    		 (2R)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide
    31650
    O9Y
    CHEMBL4461380    		 1 C16 H14 F N5 O3 S InChI=1S/C16H14FN5O3S/c1-
    11-9-12(22-18-7-8-19-22)1
    0-14(15(11)17)16(23)20-21
    -26(24,25)13-5-3-2-4-6-13
    /h2-10,21H,1H3,(H,20,23);
    VOTAKFAKQLJZRE-UHFFFAOYSA-N    		 c3(S(NNC(c1c(c(C)cc(c1)n2nccn2)F)=O)(=O)
    =O)ccccc3; Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)
    c2ccccc2)n3nccn3; Cc1cc(cc(C(=O)NN[S](=O
    )(=O)c2ccccc2)c1F)n3nccn3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide
    31651
    O9Z
    CHEMBL486407    		 1 C15 H9 F O4 InChI=1S/C15H9FO4/c16-9-3
    -1-8(2-4-9)13-7-12(19)15-
    11(18)5-10(17)6-14(15)20-
    13/h1-7,17-18H;
    XSYORHATJHJUAA-UHFFFAOYSA-N    		 c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)F; Oc
    1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(F)cc3    		 2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one
    31652
    OA0    		 16 C12 H8 O6 S InChI=1S/C12H8O6S/c13-6-1
    -2-7-8-4-9(14)10(15)5-12(
    8)19(16,17)18-11(7)3-6/h1
    -5,13-15H;
    XTOJDXLKTMASKC-UHFFFAOYSA-N    		 Oc1ccc2c(O[S](=O)(=O)c3cc(O)c(O)cc23)c1;
    c1cc-2c(cc1O)OS(=O)(=O)c3c2cc(c(c3)O)O;
    Oc1ccc2c3cc(O)c(O)cc3S(=O)(=O)Oc2c1    		 (10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione
    31653
    OA1
    CHEMBL1234904
    DB08314
    ZINC000053683069    		 2 C10 H7 Br N2 O2 InChI=1S/C10H7BrN2O2/c11-
    7-3-1-2-6(4-7)9(14)8-5-13
    -10(12)15-8/h1-5H,(H2,12,
    13);
    YDCMMVTWXORJGO-UHFFFAOYSA-N    		 O=C(c1cccc(Br)c1)c2oc(nc2)N; Nc1oc(cn1)C
    (=O)c2cccc(Br)c2; c1cc(cc(c1)Br)C(=O)c2c
    nc(o2)N    		 (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE
    31654
    OA2
    CHEMBL1234905
    DB08315
    ZINC000053683073    		 2 C18 H17 N3 O2 InChI=1S/C18H17N3O2/c19-1
    8-20-11-16(23-18)17(22)21
    (12-14-7-3-1-4-8-14)13-15
    -9-5-2-6-10-15/h1-11H,12-
    13H2,(H2,19,20);
    KIJXWOGFYAWTNC-UHFFFAOYSA-N    		 O=C(N(Cc1ccccc1)Cc2ccccc2)c3oc(nc3)N; c1
    ccc(cc1)CN(Cc2ccccc2)C(=O)c3cnc(o3)N; Nc
    1oc(cn1)C(=O)N(Cc2ccccc2)Cc3ccccc3    		 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE
    31655
    OA3
    DB08316
    ZINC000003999417    		 2 C10 H13 N3 O InChI=1S/C10H13N3O/c1-10(
    2)3-6-8(7(14)4-10)9(11)13
    -5-12-6/h5H,3-4H2,1-2H3,(
    H2,11,12,13);
    DYPFWRCGECJCBK-UHFFFAOYSA-N    		 CC1(Cc2c(c(ncn2)N)C(=O)C1)C; O=C2c1c(ncn
    c1N)CC(C2)(C)C; CC1(C)CC(=O)c2c(N)ncnc2C
    1    		 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
    31656
    OA4
    DB08317    		 1 C15 H14 N4 InChI=1S/C15H14N4/c1-9-11
    (10-5-3-2-4-6-10)7-8-12-1
    3(9)14(16)19-15(17)18-12/
    h2-8H,1H3,(H4,16,17,18,19
    );
    HUCOXWPHDFINIW-UHFFFAOYSA-N    		 Cc1c(ccc2c1c(nc(n2)N)N)c3ccccc3; n3c1c(c
    (c(cc1)c2ccccc2)C)c(nc3N)N; Cc1c(ccc2nc(
    N)nc(N)c12)c3ccccc3    		 5-methyl-6-phenylquinazoline-2,4-diamine
    31657
    OA5
    DB08318
    ZINC000053683076    		 2 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c12-9
    -14-10(13)16-11(15-9)18-7
    -6-17-8-4-2-1-3-5-8/h1-5H
    ,6-7H2,(H4,12,13,14,15,16
    );
    LRQXUZUFSOQMGU-UHFFFAOYSA-N    		 c1ccc(cc1)OCCOc2nc(nc(n2)N)N; Nc1nc(N)nc
    (OCCOc2ccccc2)n1; O(c1nc(nc(n1)N)N)CCOc2
    ccccc2    		 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
    31658
    OA7
    CHEMBL95293
    ZINC000008576188    		 10 C6 H5 N O3 InChI=1S/C6H5NO3/c8-5-2-1
    -4(3-7-5)6(9)10/h1-3H,(H,
    7,8)(H,9,10);
    BLHCMGRVFXRYRN-UHFFFAOYSA-N    		 c1cc(O)ncc1C(O)=O; c1cc(ncc1C(=O)O)O; OC
    (=O)c1ccc(O)nc1    		 6-hydroxypyridine-3-carboxylic acid;
    6-hydroxynicotinic acid
    31659
    OA8    		 3 C10 H18 N O10 P InChI=1S/C10H18NO10P/c1-4
    (12)11-7-8(14)9(20-5(2)13
    )6(21-10(7)15)3-19-22(16,
    17)18/h6-10,14-15H,3H2,1-
    2H3,(H,11,12)(H2,16,17,18
    )/t6-,7+,8-,9-,10?/m1/s1;
    WZFGOBLYIBEZRF-QWIPYHCPSA-N    		 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)COP
    (=O)(O)O)OC(=O)C)O; CC(=O)N[CH]1[CH](O)O
    [CH](CO[P](O)(O)=O)[CH](OC(C)=O)[CH]1O;
    CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O
    )=O)[C@@H](OC(C)=O)[C@@H]1O; CC(=O)NC1C(
    C(C(OC1O)COP(=O)(O)O)OC(=O)C)O    		 {[(2R,3S,4R,5S,6S)-3-(acetyloxy)-5-acetamido-4,6-dihydroxyoxan-2-yl]methoxy}phosphonic acid
    31660
    OA9
    ZINC000008551948    		 3 C26 H40 N7 O19 P3 S InChI=1S/C26H40N7O19P3S/c
    1-13(8-16(35)36)25(40)56-
    7-6-28-15(34)4-5-29-23(39
    )20(38)26(2,3)10-49-55(46
    ,47)52-54(44,45)48-9-14-1
    9(51-53(41,42)43)18(37)24
    (50-14)33-12-32-17-21(27)
    30-11-31-22(17)33/h8,11-1
    2,14,18-20,24,37-38H,4-7,
    9-10H2,1-3H3,(H,28,34)(H,
    29,39)(H,35,36)(H,44,45)(
    H,46,47)(H2,27,30,31)(H2,
    41,42,43)/b13-8+/t14-,18-
    ,19-,20+,24-/m1/s1;
    LVBVWNJPMXCQJE-CBBDEUQJSA-N    		 CC(=CC(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)O; CC(=CC(O)=O)C(
    =O)SCCNC(=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/C(=C\
    C(=O)O)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C
    )(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O; C\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23    		 Mesaconyl Coenzme A;
    (~{E})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid;
    Mesaconyl-CoA;
    2-methylfumaroyl-CoA
    31661
    OAA
    DB02637    		 176 C4 H3 O5 InChI=1S/C4H4O5/c5-2(4(8)
    9)1-3(6)7/h1H2,(H,6,7)(H,
    8,9)/p-1;
    KHPXUQMNIQBQEV-UHFFFAOYSA-M    		 [O-]C(=O)CC(=O)C(=O)O; C(C(=O)C(=O)O)C(=
    O)[O-]; OC(=O)C(=O)CC([O-])=O    		 OXALOACETATE ION
    31662
    OAB    		 3 C10 H18 N O10 P InChI=1S/C10H18NO10P/c1-4
    (12)11-7-9(20-5(2)13)8(14
    )6(21-10(7)15)3-19-22(16,
    17)18/h6-10,14-15H,3H2,1-
    2H3,(H,11,12)(H2,16,17,18
    )/t6-,7+,8-,9-,10?/m1/s1;
    LMXWGHPJIXYEIE-QWIPYHCPSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]1OC(C)=O; CC(=O)N[C@H]1[C@H]([
    C@@H]([C@H](OC1O)COP(=O)(O)O)O)OC(=O)C;
    CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@@H]1OC(C)=O; CC(=O)NC1C(
    C(C(OC1O)COP(=O)(O)O)O)OC(=O)C    		 {[(2R,3S,4R,5S,6S)-5-acetamido-3,6-dihydroxy-4-(2-oxopropyl)oxan-2-yl]methoxy}phosphonic acid
    31663
    OAC
    DB01662    		 1 C10 H12 O3 InChI=1S/C10H12O3/c1-7(10
    (12)13)6-8-4-2-3-5-9(8)11
    /h2-5,7,11H,6H2,1H3,(H,12
    ,13)/t7-/m1/s1;
    HGNFDPZASRDVLL-SSDOTTSWSA-N    		 C[C@H](Cc1ccccc1O)C(O)=O; CC(Cc1ccccc1O)
    C(=O)O; O=C(O)C(Cc1ccccc1O)C; C[CH](Cc1c
    cccc1O)C(O)=O    		 TRANS-O-HYDROXY-ALPHA-METHYL CINNAMATE
    31664
    OAD
    DB03478
    ZINC000058638658    		 9 C17 H25 N5 O15 P2 InChI=1S/C17H25N5O15P2/c1
    -6(23)34-13-11(25)8(36-17
    (13)27)3-33-39(30,31)37-3
    8(28,29)32-2-7-10(24)12(2
    6)16(35-7)22-5-21-9-14(18
    )19-4-20-15(9)22/h4-5,7-8
    ,10-13,16-17,24-27H,2-3H2
    ,1H3,(H,28,29)(H,30,31)(H
    2,18,19,20)/t7-,8-,10-,11
    -,12-,13-,16-,17+/m1/s1;
    BFNOPXRXIQJDHO-DLFWLGJNSA-N    		 CC(=O)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC
    2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O; CC(=O)O[
    CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)
    OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncn
    c34)[CH]1O; O=C(OC1C(O)C(OC1O)COP(=O)(O)
    OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O
    )C; CC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O
    )CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@
    H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O;
    CC(=O)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@
    H]2O)n3cnc4c(N)ncnc34)[C@H]1O    		 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE
    31665
    OAE
    ZINC000034064296    		 10 C16 H21 N3 O5 S InChI=1S/C16H21N3O5S/c1-1
    6(2)11(15(23)24)19-13(25-
    16)10(14(21)22)18-12(20)9
    (17)8-6-4-3-5-7-8/h3-7,9-
    11,13,19H,17H2,1-2H3,(H,1
    8,20)(H,21,22)(H,23,24)/t
    9-,10+,11+,13+/m1/s1;
    KDAWOPKDXRJNHV-BLFANLJRSA-N    		 O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2
    ccccc2)N; CC1(C(NC(S1)C(C(=O)O)NC(=O)C(c
    2ccccc2)N)C(=O)O)C; CC1([C@@H](N[C@@H](S
    1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)
    C(=O)O)C; CC1(C)S[CH](N[CH]1C(O)=O)[CH](
    NC(=O)[CH](N)c2ccccc2)C(O)=O; CC1(C)S[C@
    H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2c
    cccc2)C(O)=O    		 (2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    31666
    OAF    		 15 C4 H4 F2 O6 InChI=1S/C4H4F2O6/c5-3(6,
    1(7)8)4(11,12)2(9)10/h11-
    12H,(H,7,8)(H,9,10);
    PNUBNHHFDUCRFW-UHFFFAOYSA-N    		 FC(F)(C(=O)O)C(O)(O)C(=O)O; OC(=O)C(O)(O
    )C(F)(F)C(O)=O; C(=O)(C(C(C(=O)O)(F)F)(O
    )O)O    		 2,2-difluoro-3,3-dihydroxybutanedioic acid
    31667
    OAG
    CHEMBL145979
    ZINC000005973982    		 3 C14 H12 Cl2 N6 InChI=1S/C14H12Cl2N6/c15-
    8-1-2-10(16)11(4-8)19-5-7
    -3-9-12(17)21-14(18)22-13
    (9)20-6-7/h1-4,6,19H,5H2,
    (H4,17,18,20,21,22);
    RSPDQFOJWPXTPN-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)NCc2cc3c(nc(nc3nc2)N)N)Cl;
    Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1    		 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
    31668
    OAH
    ZINC000013538980    		 1 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(16)6(21-7)2-20-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/t5-,6-,7+/m1/s1;
    KHWCHTKSEGGWEX-QYNIQEEDSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; Nc1ncnc2n(cnc12)[C@@H]3C[C@@
    H](O)[C@@H](CO[P](O)(O)=O)O3; c1nc(c2c(n
    1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N; c1nc(
    c2c(n1)n(cn2)[C@@H]3C[C@H]([C@H](O3)COP(
    =O)(O)O)O)N; O=P(O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)CC3O    		 9-(2-deoxy-5-O-phosphono-alpha-D-threo-pentofuranosyl)-9H-purin-6-amine
    31669
    OAI
    CHEMBL342478
    DB04001    		 1 C11 H8 N2 O5 InChI=1S/C11H8N2O5/c14-9(
    11(17)18)13-8-4-7-5(1-2-1
    2-7)3-6(8)10(15)16/h1-4,1
    2H,(H,13,14)(H,15,16)(H,1
    7,18);
    AHWMERGBWWROMM-UHFFFAOYSA-N    		 O=C(O)C(=O)Nc1c(cc2c(c1)ncc2)C(=O)O; c1c
    [nH]c2c1cc(c(c2)NC(=O)C(=O)O)C(=O)O; OC(
    =O)C(=O)Nc1cc2[nH]ccc2cc1C(O)=O    		 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID
    31670
    OAJ    		 3 C21 H20 N2 O5 InChI=1S/C21H20N2O5/c1-14
    -10-18(7-4-16(14)12-22)28
    -17-5-2-15(3-6-17)11-20(2
    4)23-8-9-27-13-19(23)21(2
    5)26/h2-7,10,19H,8-9,11,1
    3H2,1H3,(H,25,26)/t19-/m1
    /s1;
    AJUGJYIFDAVOIF-LJQANCHMSA-N    		 Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(O)=O)c
    c2)ccc1C#N; OC(C1COCCN1C(Cc2ccc(cc2)Oc3c
    c(C)c(cc3)C#N)=O)=O; Cc1cc(ccc1C#N)Oc2cc
    c(cc2)CC(=O)N3CCOC[C@@H]3C(=O)O; Cc1cc(O
    c2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#
    N; Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC
    C3C(=O)O    		 (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
    31671
    OAK
    CHEMBL131967
    ZINC000003833812    		 1 C13 H17 N O6 InChI=1S/C13H17NO6/c15-6-
    8-9(16)10(17)11(18)13(20-
    8)14-12(19)7-4-2-1-3-5-7/
    h1-5,8-11,13,15-18H,6H2,(
    H,14,19)/t8-,9-,10+,11-,1
    3-/m1/s1;
    SPYSOSUFGSNSMY-BZNQNGANSA-N    		 O=C(NC1OC(C(O)C(O)C1O)CO)c2ccccc2; c1ccc
    (cc1)C(=O)NC2C(C(C(C(O2)CO)O)O)O; OC[CH]
    1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O)[CH]
    1O; c1ccc(cc1)C(=O)N[C@H]2[C@@H]([C@H]([
    C@@H]([C@H](O2)CO)O)O)O; OC[C@H]1O[C@@H]
    (NC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1
    O    		 N-(phenylcarbonyl)-beta-D-glucopyranosylamine;
    N-(phenylcarbonyl)-beta-D-glucosylamine;
    N-(phenylcarbonyl)-D-glucosylamine;
    N-(phenylcarbonyl)-glucosylamine
    31672
    OAL
    DB03037
    ZINC000006251605    		 1 C16 H10 O6 InChI=1S/C16H10O6/c17-10-
    3-1-2-8-12(10)16(22)13-9(
    15(8)21)5-4-7(14(13)20)6-
    11(18)19/h1-5,17,20H,6H2,
    (H,18,19);
    IKFRFGXQHSBCQM-UHFFFAOYSA-N    		 O=C2c1cccc(O)c1C(=O)c3c2ccc(c3O)CC(=O)O;
    c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)
    C2=O; OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)
    c2c1O    		 (1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID;
    OXIDIZED ACETYL DITHRANOL
    31673
    OAM
    ZINC000001384160    		 1 C13 H18 N8 InChI=1S/C13H18N8/c1-10-1
    7-18-13(11-8-16-19(2)12(1
    1)14)21(10)6-3-5-20-7-4-1
    5-9-20/h4,7-9H,3,5-6,14H2
    ,1-2H3;
    UZDLBPIOOFFHSD-UHFFFAOYSA-N    		 n3cc(c1nnc(n1CCCn2ccnc2)C)c(N)n3C; Cn1nc
    c(c1N)c2nnc(C)n2CCCn3ccnc3; Cc1nnc(n1CCC
    n2ccnc2)c3cnn(c3N)C    		 4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-triazol-3-yl}-1-methyl-1H-pyrazol-5-amine
    31674
    OAN
    CHEMBL404482
    ZINC000038599450    		 30 C15 H19 N3 O7 InChI=1S/C15H19N3O7/c1-8(
    20)16-11-13(22)12(21)10(7
    -19)24-14(11)18-25-15(23)
    17-9-5-3-2-4-6-9/h2-6,10-
    13,19,21-22H,7H2,1H3,(H,1
    6,20)(H,17,23)/b18-14-/t1
    0-,11-,12-,13-/m1/s1;
    PBLNJFVQMUMOJY-JXZOILRNSA-N    		 CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](C
    O)OC\1=N\OC(=O)Nc2ccccc2; CC(=O)NC1C(C(C
    (OC1=NOC(=O)Nc2ccccc2)CO)O)O; CC(=O)N[C@
    @H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2
    ccccc2)CO)O)O; CC(=O)N[CH]1[CH](O)[CH](O
    )[CH](CO)OC1=NOC(=O)Nc2ccccc2; O=C(O\N=C
    1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2    		 O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE;
    PUGNAc
    31675
    OAO    		 1 C18 H17 Cl N4 O3 InChI=1S/C18H17ClN4O3/c1-
    11-3-4-20-9-16(11)22-17(2
    4)7-13-5-14(19)8-15(6-13)
    25-10-18-21-12(2)23-26-18
    /h3-6,8-9H,7,10H2,1-2H3,(
    H,22,24);
    ISRHBBIYTNRSMM-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)OCc3nc(no3
    )C; Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C
    )c2)n1; Cc1nc(COc2cc(CC(=O)Nc3cnccc3C)cc
    (Cl)c2)on1    		 2-{3-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-N-(4-methylpyridin-3-yl)acetamide
    31676
    OAP
    CHEMBL1234914    		 6 C31 H37 N O3 S InChI=1S/C31H37NO3S/c33-3
    0(16-10-2-1-5-11-25-12-6-
    3-7-13-25)32-28(19-22-31(
    34)35)24-36-29-20-17-27(1
    8-21-29)23-26-14-8-4-9-15
    -26/h3-4,6-9,12-15,17-18,
    20-21,28H,1-2,5,10-11,16,
    19,22-24H2,(H,32,33)(H,34
    ,35)/t28-/m0/s1;
    BLFSPSZATDQQMK-NDEPHWFRSA-N    		 c1ccc(cc1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CS
    c2ccc(cc2)Cc3ccccc3; c1ccc(cc1)CCCCCCC(=
    O)NC(CCC(=O)O)CSc2ccc(cc2)Cc3ccccc3; OC(
    =O)CC[CH](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CC
    CCCCc3ccccc3; OC(=O)CC[C@@H](CSc1ccc(Cc2
    ccccc2)cc1)NC(=O)CCCCCCc3ccccc3; O=C(O)C
    CC(NC(=O)CCCCCCc1ccccc1)CSc2ccc(cc2)Cc3c
    cccc3    		 4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL)PHENYLTHIO]PENTANOIC ACID
    31677
    OAQ
    ZINC000000896836    		 9 C14 H21 N3 O3 InChI=1S/C14H21N3O3/c1-9(
    2)15-7-12-4-3-10-5-11(8-1
    8)14(17(19)20)6-13(10)16-
    12/h5-6,9,12,15-16,18H,3-
    4,7-8H2,1-2H3/t12-/m0/s1;
    XCGYUJZMCCFSRP-LBPRGKRZSA-N    		 CC(C)NC[C@@H]1CCc2cc(c(cc2N1)[N+](=O)[O-
    ])CO; [O-][N+](=O)c1c(cc2c(c1)NC(CC2)CNC
    (C)C)CO; CC(C)NCC1CCc2cc(c(cc2N1)[N+](=O
    )[O-])CO; CC(C)NC[CH]1CCc2cc(CO)c(cc2N1)
    [N+]([O-])=O; CC(C)NC[C@@H]1CCc2cc(CO)c(
    cc2N1)[N+]([O-])=O    		 {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol;
    Oxamniquine
    31678
    OAR    		 0 C6 H16 N4 O InChI=1S/C6H16N4O/c7-5(4-
    11)2-1-3-10-6(8)9/h5,11H,
    1-4,7H2,(H4,8,9,10)/t5-/m
    0/s1;
    UFAABHKZLQFLSG-YFKPBYRVSA-N    		 C(CC(CO)N)CNC(=N)N; N[CH](CO)CCCNC(N)=N;
    [H]/N=C(/N)\NCCC[C@@H](CO)N; [N@H]=C(NC
    CCC(N)CO)N; N[C@H](CO)CCCNC(N)=N    		 N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE
    31679
    OAS
    CHEMBL1234916
    DB01837
    ZINC000000895446    		 10 C5 H9 N O4 InChI=1S/C5H9NO4/c1-3(7)1
    0-2-4(6)5(8)9/h4H,2,6H2,1
    H3,(H,8,9)/t4-/m0/s1;
    VZXPDPZARILFQX-BYPYZUCNSA-N    		 CC(=O)OC[C@@H](C(=O)O)N; CC(=O)OC[CH](N)
    C(O)=O; CC(=O)OC[C@H](N)C(O)=O; O=C(OCC(
    N)C(=O)O)C; CC(=O)OCC(C(=O)O)N    		 O-ACETYLSERINE
    31680
    OAT    		 6 C25 H21 N O10 S2 InChI=1S/C25H21NO10S2/c27
    -20-8-3-16(11-23(20)30)26
    (38(35,36)19-7-10-22(29)2
    5(32)13-19)14-15-1-4-17(5
    -2-15)37(33,34)18-6-9-21(
    28)24(31)12-18/h1-13,27-3
    2H,14H2;
    IMBHNAVYXWHQLJ-UHFFFAOYSA-N    		 c1cc(ccc1CN(c2ccc(c(c2)O)O)S(=O)(=O)c3cc
    c(c(c3)O)O)S(=O)(=O)c4ccc(c(c4)O)O; Oc1c
    cc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)
    c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4; Oc1ccc
    (cc1O)S(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)c1c
    c(O)c(O)cc1)c1ccc(O)c(O)c1    		 N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
    31681
    OAU    		 4 C21 H24 N2 InChI=1S/C21H24N2/c1-6-21
    (4)12-11-15(14(2)3)19(20(
    21)22-5)17-13-23-18-10-8-
    7-9-16(17)18/h6-10,13,15,
    19-20,23H,1-2,11-12H2,3-4
    H3/t15-,19+,20-,21-/m1/s1;
    KGWATBYKCMCFLC-CGRMTHRGSA-N    		 CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1c2c[nH
    ]c3c2cccc3)[N+]#[C-])(C)C=C; CC(=C)[C@H]
    1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c
    2c[nH]c3ccccc23; CC(=C)C1CCC(C(C1c2c[nH]
    c3c2cccc3)[N+]#[C-])(C)C=C; CC(=C)[CH]1C
    C[C](C)(C=C)[CH]([N+]#[C-])[CH]1c2c[nH]c
    3ccccc23    		 3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole;
    12-epi-hapalindole C isoniltrile;
    3-[(1R,2S,3R,6R)-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole
    31682
    OAV
    CHEMBL4635874    		 2 C23 H24 N4 O2 InChI=1S/C23H24N4O2/c1-3-
    26(13-14-27-12-4-11-25-27
    )23(28)16-19-5-8-21(9-6-1
    9)29-22-10-7-20(17-24)18(
    2)15-22/h4-12,15H,3,13-14
    ,16H2,1-2H3;
    ABKHTUJKHPJZLS-UHFFFAOYSA-N    		 CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C
    )c3)cc2; CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)O
    c3ccc(c(c3)C)C#N; c3(cc(Oc2ccc(CC(N(CC)C
    Cn1cccn1)=O)cc2)ccc3C#N)C    		 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
    31683
    OAW
    CHEMBL1234917
    ZINC000058638466    		 1 C13 H15 N7 O InChI=1S/C13H15N7O/c1-6(2
    )20-11-9(7(3)17-13(14)19-
    11)18-10(12(20)21)8-4-15-
    16-5-8/h4-6H,1-3H3,(H,15,
    16)(H2,14,17,19);
    YIFGKPFEGAUADP-UHFFFAOYSA-N    		 Cc1c2c(nc(n1)N)N(C(=O)C(=N2)c3c[nH]nc3)C
    (C)C; CC(C)N1C(=O)C(=Nc2c(C)nc(N)nc12)c3
    c[nH]nc3; O=C2C(=Nc1c(nc(nc1C)N)N2C(C)C)
    c3cnnc3    		 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one
    31684
    OAX    		 2 C13 H15 Cl N2 O2 InChI=1S/C13H15ClN2O2/c14
    -12-5-3-11(4-6-12)13(18)1
    5-8-16(9-17)7-10-1-2-10/h
    3-6,9-10H,1-2,7-8H2,(H,15
    ,18);
    ZKBKHQJPIDEDKI-UHFFFAOYSA-N    		 Clc1ccc(cc1)C(=O)NCN(CC2CC2)C=O; c1cc(cc
    c1C(=O)NCN(CC2CC2)C=O)Cl    		 4-chloranyl-N-[[cyclopropylmethyl(methanoyl)amino]methyl]benzamide
    31685
    OAY    		 1 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c1-11
    -14(19(27)17-18(13-6-7-13
    )23-25(3)20(17)28)8-9-15-
    16(11)21(29)26(10-12-4-5-
    12)22(30)24(15)2/h8-9,12-
    13,23H,4-7,10H2,1-3H3;
    WZQUIHCGANDDPY-UHFFFAOYSA-N    		 CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(CC4C
    C4)C(=O)c3c2C)C5CC5; Cc1c(ccc2c1C(=O)N(C
    (=O)N2C)CC3CC3)C(=O)C4=C(NN(C4=O)C)C5CC5    		 3-(cyclopropylmethyl)-6-[(5-cyclopropyl-2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione
    31686
    OAZ    		 1 C8 H7 N3 O2 InChI=1S/C8H7N3O3/c9-11-1
    0-7-4-2-1-3-6(7)5-14-8(12
    )13/h1-4H,5H2,(H,12,13);
    YHJYQHHCLBKKKY-UHFFFAOYSA-N    		 c1ccc(c(c1)COC(=O)O)N=[N+]=[N-]; OC(=O)O
    Cc1ccccc1N=[N+]=[N-]; C(=O)(O)OCc1c(cccc
    1)N=[N+]=[N-]    		 (2-azidophenyl)methyl hydrogen carbonate
    31687
    OB0    		 8 C16 H19 N3 O6 S2 InChI=1S/C16H19N3O6S2/c17
    -12-1-3-13(4-2-12)26(22,2
    3)18-7-9-19(10-8-18)27(24
    ,25)14-5-6-15(20)16(21)11
    -14/h1-6,11,20-21H,7-10,1
    7H2;
    AWUAPCWPGNYJRR-UHFFFAOYSA-N    		 Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)[S](=O)(
    =O)c3ccc(O)c(O)c3; c1cc(ccc1N)S(=O)(=O)N
    2CCN(CC2)S(=O)(=O)c3ccc(c(c3)O)O; O=S(=O
    )(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1cc
    c(N)cc1    		 4-[4-(4-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
    31688
    OB1
    ZINC000217097601    		 2 C24 H21 N O5 S InChI=1S/C24H21NO5S/c26-1
    8-10-6-15(7-11-18)22-20-1
    4-21(31(28,29)25-17-4-2-1
    -3-5-17)24(30-20)23(22)16
    -8-12-19(27)13-9-16/h1-13
    ,20-21,24-27H,14H2/t20-,2
    1+,24+/m0/s1;
    HRIRAPQMJVLREA-YZUZCNPQSA-N    		 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)
    (=O)Nc4ccccc4)c5ccc(O)cc5; Oc1ccc(cc1)C2
    =C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Nc4cc
    ccc4)c5ccc(O)cc5; c1ccc(cc1)NS(=O)(=O)[C
    @@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c
    5ccc(cc5)O; c1c(O)ccc(c1)C3=C(c2ccc(O)cc
    2)C4OC3C(C4)S(Nc5ccccc5)(=O)=O; c1ccc(cc
    1)NS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c
    5ccc(cc5)O    		 (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    31689
    OB2
    ZINC000584905636    		 2 C25 H23 N O5 S InChI=1S/C25H23NO5S/c1-26
    (18-5-3-2-4-6-18)32(29,30
    )22-15-21-23(16-7-11-19(2
    7)12-8-16)24(25(22)31-21)
    17-9-13-20(28)14-10-17/h2
    -14,21-22,25,27-28H,15H2,
    1H3/t21-,22+,25+/m0/s1;
    HSQGBJYGRBCENH-SGIRGMQISA-N    		 CN(c1ccccc1)S(=O)(=O)C2CC3C(=C(C2O3)c4cc
    c(cc4)O)c5ccc(cc5)O; CN(c1ccccc1)[S](=O)
    (=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)c
    c4)c5ccc(O)cc5; CN(c1ccccc1)[S](=O)(=O)[
    CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O
    )cc5; CN(c1ccccc1)S(=O)(=O)[C@@H]2C[C@H]
    3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O;
    c1c(ccc(c1)O)C2=C(C3C(CC2O3)S(=O)(N(c4c
    cccc4)C)=O)c5ccc(O)cc5    		 (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    31690
    OB3
    ZINC000584905643    		 3 C25 H22 Cl N O5 S InChI=1S/C25H22ClNO5S/c1-
    27(20-5-3-2-4-19(20)26)33
    (30,31)22-14-21-23(15-6-1
    0-17(28)11-7-15)24(25(22)
    32-21)16-8-12-18(29)13-9-
    16/h2-13,21-22,25,28-29H,
    14H2,1H3/t21-,22+,25+/m0/
    s1;
    UOCUJSGNIGCJMB-SGIRGMQISA-N    		 c1cc(ccc1O)C2=C(C3CC(C2O3)S(=O)(N(C)c4c(
    Cl)cccc4)=O)c5ccc(cc5)O; CN(c1ccccc1Cl)S
    (=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4c
    cc(cc4)O)c5ccc(cc5)O; CN(c1ccccc1Cl)S(=O
    )(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc
    5)O; CN(c1ccccc1Cl)[S](=O)(=O)[C@@H]2C[C
    @@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
    ; CN(c1ccccc1Cl)[S](=O)(=O)[CH]2C[CH]3O[
    CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5    		 (1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    31691
    OB4
    ZINC000584905633    		 1 C27 H27 N O6 S InChI=1S/C27H27NO6S/c1-3-
    28(19-8-14-22(33-2)15-9-1
    9)35(31,32)24-16-23-25(17
    -4-10-20(29)11-5-17)26(27
    (24)34-23)18-6-12-21(30)1
    3-7-18/h4-15,23-24,27,29-
    30H,3,16H2,1-2H3/t23-,24+
    ,27+/m0/s1;
    DGXXRQNAGODTPD-CLCZQPDDSA-N    		 CCN(c1ccc(OC)cc1)[S](=O)(=O)[CH]2C[CH]3O
    [CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; CCN(c
    1ccc(cc1)OC)S(=O)(=O)[C@@H]2C[C@H]3C(=C(
    [C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O; c1c(c
    cc(c1)C3=C(c2ccc(O)cc2)C4OC3C(C4)S(=O)(N
    (c5ccc(OC)cc5)CC)=O)O; CCN(c1ccc(cc1)OC)
    S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5cc
    c(cc5)O; CCN(c1ccc(OC)cc1)[S](=O)(=O)[C@
    @H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5cc
    c(O)cc5    		 (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    31692
    OB5
    ZINC000205575595    		 1 C27 H27 N O6 S InChI=1S/C27H27NO6S/c1-3-
    28(19-8-14-22(33-2)15-9-1
    9)35(31,32)24-16-23-25(17
    -4-10-20(29)11-5-17)26(27
    (24)34-23)18-6-12-21(30)1
    3-7-18/h4-15,23-24,27,29-
    30H,3,16H2,1-2H3/t23-,24+
    ,27+/m1/s1;
    DGXXRQNAGODTPD-DXBVXKBHSA-N    		 CCN(c1ccc(OC)cc1)[S](=O)(=O)[CH]2C[CH]3O
    [CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; CCN(c
    1ccc(cc1)OC)S(=O)(=O)[C@H]2C[C@@H]3C(=C(
    [C@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O; CCN(c1
    ccc(OC)cc1)[S](=O)(=O)[C@H]2C[C@H]3O[C@@
    H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; c5c(ccc
    (C=1C3CC(C(C=1c2ccc(cc2)O)O3)S(=O)(N(c4c
    cc(cc4)OC)CC)=O)c5)O; CCN(c1ccc(cc1)OC)S
    (=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc
    (cc5)O    		 (1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    31693
    OB6
    ZINC000584905640    		 1 C26 H24 Cl N O5 S InChI=1S/C26H24ClNO5S/c1-
    2-28(19-9-7-18(27)8-10-19
    )34(31,32)23-15-22-24(16-
    3-11-20(29)12-4-16)25(26(
    23)33-22)17-5-13-21(30)14
    -6-17/h3-14,22-23,26,29-3
    0H,2,15H2,1H3/t22-,23+,26
    +/m0/s1;
    NQOVQKVPQWLWNF-PPJWLVRDSA-N    		 CCN(c1ccc(cc1)Cl)S(=O)(=O)[C@@H]2C[C@H]3
    C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O;
    CCN(c1ccc(Cl)cc1)[S](=O)(=O)[CH]2C[CH]3O
    [CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; c1(cc
    c(cc1)C=2C4CC(C(C=2c3ccc(cc3)O)O4)S(=O)(
    N(c5ccc(cc5)Cl)CC)=O)O; CCN(c1ccc(cc1)Cl
    )S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5c
    cc(cc5)O; CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C
    @@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5c
    cc(O)cc5    		 (1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    31694
    OB7
    ZINC000205575637    		 1 C26 H24 Cl N O5 S InChI=1S/C26H24ClNO5S/c1-
    2-28(19-9-7-18(27)8-10-19
    )34(31,32)23-15-22-24(16-
    3-11-20(29)12-4-16)25(26(
    23)33-22)17-5-13-21(30)14
    -6-17/h3-14,22-23,26,29-3
    0H,2,15H2,1H3/t22-,23+,26
    +/m1/s1;
    NQOVQKVPQWLWNF-UMFSSWHCSA-N    		 c1(O)ccc(cc1)C3=C(c2ccc(cc2)O)C4OC3C(C4)
    S(=O)(N(CC)c5ccc(cc5)Cl)=O; CCN(c1ccc(cc
    1)Cl)S(=O)(=O)[C@H]2C[C@@H]3C(=C([C@H]2O
    3)c4ccc(cc4)O)c5ccc(cc5)O; CCN(c1ccc(Cl)
    cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4c
    cc(O)cc4)c5ccc(O)cc5; CCN(c1ccc(cc1)Cl)S
    (=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc
    (cc5)O; CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C@H
    ]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(
    O)cc5    		 (1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    31695
    OB8
    ZINC000584905641    		 2 C30 H27 N O5 S InChI=1S/C30H27NO5S/c1-2-
    31(23-12-7-19-5-3-4-6-22(
    19)17-23)37(34,35)27-18-2
    6-28(20-8-13-24(32)14-9-2
    0)29(30(27)36-26)21-10-15
    -25(33)16-11-21/h3-17,26-
    27,30,32-33H,2,18H2,1H3/t
    26-,27+,30+/m0/s1;
    NWFALEHEZQFOMU-PVTPYKNESA-N    		 CCN(c1ccc2ccccc2c1)S(=O)(=O)C3CC4C(=C(C3
    O4)c5ccc(cc5)O)c6ccc(cc6)O; CCN(c1ccc2cc
    ccc2c1)S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H
    ]3O4)c5ccc(cc5)O)c6ccc(cc6)O; c1c(O)ccc(
    c1)C3=C(c2ccc(O)cc2)C4CC(C3O4)S(=O)(N(CC
    )c5ccc6c(c5)cccc6)=O; CCN(c1ccc2ccccc2c1
    )[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(
    O)cc5)c6ccc(O)cc6; CCN(c1ccc2ccccc2c1)[S
    ](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5cc
    c(O)cc5)c6ccc(O)cc6    		 (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    31696
    OB9
    ZINC000584905637    		 3 C26 H22 F3 N O5 S InChI=1S/C26H22F3NO5S/c27
    -26(28,29)15-30(18-4-2-1-
    3-5-18)36(33,34)22-14-21-
    23(16-6-10-19(31)11-7-16)
    24(25(22)35-21)17-8-12-20
    (32)13-9-17/h1-13,21-22,2
    5,31-32H,14-15H2/t21-,22+
    ,25+/m0/s1;
    IKDGMHLBCBZLCS-SGIRGMQISA-N    		 c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[
    C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc
    5)O; Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H
    ]3[S](=O)(=O)N(CC(F)(F)F)c4ccccc4)c5ccc(
    O)cc5; c1c(O)ccc(c1)C3=C(c2ccc(cc2)O)C4C
    C(C3O4)S(N(CC(F)(F)F)c5ccccc5)(=O)=O; c1
    ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C
    2O3)c4ccc(cc4)O)c5ccc(cc5)O; Oc1ccc(cc1)
    C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)
    (F)F)c4ccccc4)c5ccc(O)cc5    		 (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    31697
    OBA
    CHEMBL139050
    DB02622
    ZINC000002007905    		 1 C9 H7 N O5 InChI=1S/C9H7NO5/c11-7(9(
    14)15)10-6-4-2-1-3-5(6)8(
    12)13/h1-4H,(H,10,11)(H,1
    2,13)(H,14,15);
    QBYNNSFEMMNINN-UHFFFAOYSA-N    		 O=C(Nc1ccccc1C(=O)O)C(=O)O; c1ccc(c(c1)C
    (=O)O)NC(=O)C(=O)O; OC(=O)C(=O)Nc1ccccc1
    C(O)=O    		 2-(OXALYL-AMINO)-BENZOIC ACID
    31698
    OBB
    ZINC000584905646    		 2 C24 H19 Br O6 S InChI=1S/C24H19BrO6S/c25-
    16-2-1-3-19(12-16)31-32(2
    8,29)21-13-20-22(14-4-8-1
    7(26)9-5-14)23(24(21)30-2
    0)15-6-10-18(27)11-7-15/h
    1-12,20-21,24,26-27H,13H2
    /t20-,21+,24+/m0/s1;
    YUEGTSPCXKRDJQ-YZUZCNPQSA-N    		 c1cc(cc(c1)Br)OS(=O)(=O)C2CC3C(=C(C2O3)c
    4ccc(cc4)O)c5ccc(cc5)O; Oc1ccc(cc1)C2=C(
    [CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(Br)c
    4)c5ccc(O)cc5; c1(O)ccc(cc1)C3=C(c2ccc(O
    )cc2)C4OC3CC4S(=O)(Oc5cccc(c5)Br)=O; c1c
    c(cc(c1)Br)OS(=O)(=O)[C@@H]2C[C@H]3C(=C(
    [C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O; Oc1cc
    c(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(
    =O)Oc4cccc(Br)c4)c5ccc(O)cc5    		 3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    31699
    OBC
    ZINC000584905645    		 3 C24 H19 F O6 S InChI=1S/C24H19FO6S/c25-1
    8-3-1-2-4-19(18)31-32(28,
    29)21-13-20-22(14-5-9-16(
    26)10-6-14)23(24(21)30-20
    )15-7-11-17(27)12-8-15/h1
    -12,20-21,24,26-27H,13H2/
    t20-,21+,24+/m0/s1;
    XRYOAXYWMLONJO-YZUZCNPQSA-N    		 c1ccc(c(c1)OS(=O)(=O)C2CC3C(=C(C2O3)c4cc
    c(cc4)O)c5ccc(cc5)O)F; Oc1ccc(cc1)C2=C([
    CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccccc4F)c5
    ccc(O)cc5; O=S(=O)(Oc1ccccc1F)C2CC5OC2C(
    c3ccc(O)cc3)=C5c4ccc(O)cc4; c1ccc(c(c1)O
    S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4
    ccc(cc4)O)c5ccc(cc5)O)F; Oc1ccc(cc1)C2=C
    ([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc
    c4F)c5ccc(O)cc5    		 2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    31700
    OBD
    ZINC000098209259    		 0 C25 H23 N5 O3 InChI=1S/C25H23N5O3/c1-17
    -6-9-20(10-7-17)25(32)26-
    15-22-16-30(29-27-22)23(1
    4-24(31)28-33)13-18-8-11-
    19-4-2-3-5-21(19)12-18/h2
    -12,16,23H,13-15H2,1H3,(H
    ,26,32)/t23-/m0/s1;
    BKDSTKVFPHOHHU-QHCPKHFHSA-N    		 O=C(N=O)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)C
    c4cc3ccccc3cc4; Cc1ccc(cc1)C(=O)NCc2cn(n
    n2)[CH](CC(=O)N=O)Cc3ccc4ccccc4c3; Cc1cc
    c(cc1)C(=O)NCc2cn(nn2)[C@H](CC(=O)N=O)Cc
    3ccc4ccccc4c3; Cc1ccc(cc1)C(=O)NCc2cn(nn
    2)C(Cc3ccc4ccccc4c3)CC(=O)N=O; Cc1ccc(cc
    1)C(=O)NCc2cn(nn2)[C@@H](Cc3ccc4ccccc4c3
    )CC(=O)N=O    		 4-methyl-N-({1-[(2S)-1-(naphthalen-2-yl)-4-nitroso-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
    31701
    OBE
    ZINC000006481301    		 2 C16 H19 N O5 InChI=1S/C16H19NO5/c1-17-
    10-5-6-12(17)14(15(19)20)
    13(8-10)22-16(21)9-3-2-4-
    11(18)7-9/h2-4,7,10,12-14
    ,18H,5-6,8H2,1H3,(H,19,20
    )/t10-,12+,13-,14+/m0/s1;
    XCJJCRPRQYXLRE-AHLTXXRQSA-N    		 C[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC
    (=O)c3cccc(c3)O)C(=O)[O-]; C[NH+]1[CH]2C
    C[CH]1[CH]([CH](C2)OC(=O)c3cccc(O)c3)C([
    O-])=O; C[NH+]1C2CCC1C(C(C2)OC(=O)c3cccc
    (c3)O)C(=O)[O-]; [O-]C(=O)C3C1[NH+](C)C(
    CC1)CC3OC(=O)c2cccc(O)c2; C[NH+]1[C@H]2C
    C[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(O)c3
    )C([O-])=O    		 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
    META-OXYBENZOYLECGONINE
    31702
    OBF
    ZINC000037756049    		 0 C4 H7 F2 N O2 InChI=1S/C4H7F2NO2/c5-3(6
    )1-2(7)4(8)9/h2-3H,1,7H2,
    (H,8,9)/t2-/m0/s1;
    VIUCNIMDPZQXAD-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)C(F)F; FC(F)CC(N)C(=O)
    O; N[C@@H](CC(F)F)C(O)=O; C(C(C(=O)O)N)C
    (F)F; N[CH](CC(F)F)C(O)=O    		 (2S)-2-amino-4,4-difluorobutanoic acid
    31703
    OBG
    CHEMBL407874
    DB11919
    ZINC000005425464    		 1 C12 H11 N5 O InChI=1S/C12H11N5O/c13-12
    -16-10-9(14-7-15-10)11(17
    -12)18-6-8-4-2-1-3-5-8/h1
    -5,7H,6H2,(H3,13,14,15,16
    ,17);
    KRWMERLEINMZFT-UHFFFAOYSA-N    		 Nc1nc2[nH]cnc2c(OCc3ccccc3)n1; c1ccc(cc1
    )COc2c3c([nH]cn3)nc(n2)N    		 6-(benzyloxy)-9H-purin-2-amine;
    o6-benzylguanine
    31704
    OBH
    ZINC000263620265    		 4 C24 H22 O6 S InChI=1S/C24H22O6S/c25-17
    -10-6-15(7-11-17)22-20-14
    -21(31(27,28)30-19-4-2-1-
    3-5-19)24(29-20)23(22)16-
    8-12-18(26)13-9-16/h2-13,
    19-21,24-26H,1,14H2/t20-,
    21+,24+/m0/s1;
    BDNHEHZCMDJALX-YZUZCNPQSA-N    		 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)
    (=O)OC4C=CCC=C4)c5ccc(O)cc5; c1cc(ccc1C2
    =C(C3C(CC2O3)S(=O)(=O)OC4C=CCC=C4)c5ccc(
    cc5)O)O; c1cc(ccc1C2=C([C@H]3[C@@H](C[C@
    @H]2O3)S(=O)(=O)OC4C=CCC=C4)c5ccc(cc5)O)
    O; c1cc(O)ccc1C3=C(c2ccc(O)cc2)C4OC3CC4S
    (=O)(=O)OC5C=CCC=C5; Oc1ccc(cc1)C2=C([C@
    @H]3O[C@H]2C[C@H]3[S](=O)(=O)OC4C=CCC=C4
    )c5ccc(O)cc5    		 cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    31705
    OBI
    CHEMBL451635
    DB13750
    ZINC000011681703    		 2 C14 H16 N4 O3 InChI=1S/C14H14N4O3/c19-1
    5-9-13-1-5-17(6-2-13)11-2
    1-12-18-7-3-14(4-8-18)10-
    16-20/h1-10H,11-12H2/p+2;
    HIGRLDNHDGYWQJ-UHFFFAOYSA-P    		 c1c[n+](ccc1C=NO)COC[n+]2ccc(cc2)C=NO; c
    1c[n+](ccc1\C=N\O)COC[n+]2ccc(cc2)\C=N\O
    ; ON=Cc1cc[n+](COC[n+]2ccc(cc2)C=NO)cc1;
    O\N=C\c1cc[n+](COC[n+]2ccc(cc2)\C=N\O)c
    c1; O\N=C\c1cc[n+](cc1)COC[n+]2ccc(\C=N\
    O)cc2    		 1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME
    31706
    OBJ    		 1 C10 H11 Cl2 N O2 S InChI=1S/C10H11Cl2NO2S/c1
    1-8-2-1-7(5-9(8)12)15-6-1
    0(14)13-3-4-16/h1-2,5,16H
    ,3-4,6H2,(H,13,14);
    DCPNTZSINCTHRC-UHFFFAOYSA-N    		 SCCNC(=O)COc1ccc(Cl)c(Cl)c1; C(CNC(=O)CO
    c1cc(c(cc1)Cl)Cl)S; c1cc(c(cc1OCC(=O)NCC
    S)Cl)Cl    		 2-(3,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide
    31707
    OBK    		 6 C9 H16 O4 InChI=1S/C9H16O4/c1-2-13-
    9(12)7-5-3-4-6-8(10)11/h2
    -7H2,1H3,(H,10,11);
    NQYXFXWKKYGBNL-UHFFFAOYSA-N    		 CCOC(=O)CCCCCC(=O)O; CCOC(=O)CCCCCC(O)=O 7-ethoxy-7-oxidanylidene-heptanoic acid;
    pimelic acid monoethyl ester
    31708
    OBL    		 4 C60 H85 Co N13 O15 P InChI=1S/C60H86N13O15P.Co
    /c1-29-48-33(12-16-42(62)
    76)56(3,4)40(70-48)24-36-
    32(11-15-41(61)75)58(6,25
    -45(65)79)53(69-36)30(2)4
    9-34(13-17-43(63)77)59(7,
    26-46(66)80)60(8,72-49)54
    -35(23-44(64)78)57(5,52(2
    9)71-54)19-18-47(81)67-20
    -21-86-89(83,84)88-51-39(
    27-74)87-55(50(51)82)73-2
    8-68-37-22-31(85-9)10-14-
    38(37)73;/h10,14,22,24,28
    ,32-35,39,50-51,54-55,74,
    82H,11-13,15-21,23,25-27H
    2,1-9H3,(H15,61,62,63,64,
    65,66,67,69,70,71,72,75,7
    6,77,78,79,80,81,83,84);/
    q;+4/p-1/t32-,33-,34-,35+
    ,39-,50-,51-,54-,55+,57-,
    58+,59+,60+;/m1./s1;
    JRWPLQQCQBEBIM-VOTWPXDDSA-M    		 COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H](
    O[P](O)(=O)OCCNC(=O)CC[C@]4(C)[C@@H](CC(
    N)=O)[C@H]5[N@@+]6=C4C(=C7[C@@H](CCC(N)=
    O)C(C)(C)C8=[N@+]7[Co]69[N@@]%10C(=C(C)C
    %11=[N@+]9C(=C8)[C@@H](CCC(N)=O)[C@]%11(
    C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=
    O)[C@]5%10C)C)[C@H]3O; CC1=C2C(C(C3(N2[C
    o]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1C(C
    8CCC(=O)N)(C)CC(=O)N)C(C7CCC(=O)N)(C)C)C
    )C(C(C36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)O
    C9C(OC(C9O)n1cnc2c1ccc(c2)OC)CO)C)(C)CC(
    =O)N)CCC(=O)N; CC1=C2[C@H]([C@]([C@]3(N2
    [Co]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1[
    C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C([C@@H]
    7CCC(=O)N)(C)C)C)[C@]([C@H]([C@H]36)CC(=
    O)N)(C)CCC(=O)NCCOP(=O)(O)O[C@@H]9[C@H](
    O[C@@H]([C@@H]9O)n1cnc2c1ccc(c2)OC)CO)C)
    (C)CC(=O)N)CCC(=O)N; COc1ccc2n(cnc2c1)[C
    H]3O[CH](CO)[CH](O[P](O)(=O)OCCNC(=O)CC[
    C]4(C)[CH](CC(N)=O)[CH]5[N+]6=C4C(=C7[CH
    ](CCC(N)=O)C(C)(C)C8=[N+]7[Co]69[N]%10C(
    =C(C)C%11=[N+]9C(=C8)[CH](CCC(N)=O)[C]%1
    1(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O
    )[C]5%10C)C)[CH]3O    		 5-Methoxybenzimidazolyl-norcobamide
    31709
    OBM
    ZINC000584905632    		 2 C24 H19 Br O6 S InChI=1S/C24H19BrO6S/c25-
    16-5-11-19(12-6-16)31-32(
    28,29)21-13-20-22(14-1-7-
    17(26)8-2-14)23(24(21)30-
    20)15-3-9-18(27)10-4-15/h
    1-12,20-21,24,26-27H,13H2
    /t20-,21+,24+/m0/s1;
    CUIVJALDVYFMBH-YZUZCNPQSA-N    		 c1(ccc(cc1)C2=C(C3C(CC2O3)S(Oc4ccc(cc4)B
    r)(=O)=O)c5ccc(cc5)O)O; c1cc(ccc1C2=C([C
    @H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc
    4)Br)c5ccc(cc5)O)O; Oc1ccc(cc1)C2=C([CH]
    3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5
    ccc(O)cc5; Oc1ccc(cc1)C2=C([C@@H]3O[C@H]
    2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O
    )cc5; c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)O
    c4ccc(cc4)Br)c5ccc(cc5)O)O    		 4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    31710
    OBN
    CHEMBL222863
    DB01092
    ZINC000008143614    		 15 C29 H44 O12 InChI=1S/C29H44O12/c1-13-
    22(34)23(35)24(36)25(40-1
    3)41-15-8-19(32)28(12-30)
    21-17(3-5-27(28,37)9-15)2
    9(38)6-4-16(14-7-20(33)39
    -11-14)26(29,2)10-18(21)3
    1/h7,13,15-19,21-25,30-32
    ,34-38H,3-6,8-12H2,1-2H3/
    t13-,15-,16+,17+,18+,19+,
    21+,22-,23+,24+,25-,26+,2
    7-,28+,29-/m0/s1;
    LPMXVESGRSUGHW-HBYQJFLCSA-N    		 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@
    H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(
    C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=
    CC(=O)OC6)O)CO)O)O)O)O; O=C1OCC(=C1)C4CC
    C5(O)C3CCC6(O)CC(OC2OC(C(O)C(O)C2O)C)CC(
    O)C6(CO)C3C(O)CC45C; C[C@@H]1O[C@@H](O[C
    @H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C
    @]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C
    2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O;
    CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(
    CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O;
    C[CH]1O[CH](O[CH]2C[CH](O)[C]3(CO)[CH]4
    [CH](O)C[C]5(C)[CH](CC[C]5(O)[CH]4CC[C]3
    (O)C2)C6=CC(=O)OC6)[CH](O)[CH](O)[CH]1O    		 OUABAIN
    31711
    OBO    		 1 C14 H11 Cl N4 O InChI=1S/C14H11ClN4O/c15-
    10-3-1-2-9(4-10)5-13(20)1
    9-12-7-16-6-11-14(12)18-8
    -17-11/h1-4,6-8H,5H2,(H,1
    7,18)(H,19,20);
    NXBRVTFHRPPFLN-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cn3; C
    lc1cccc(CC(=O)Nc2cncc3nc[nH]c23)c1; Clc1
    cccc(c1)CC(=O)Nc1cncc2nc[NH]c12    		 2-(3-chlorophenyl)-N-(1H-imidazo[4,5-c]pyridin-7-yl)acetamide
    31712
    OBP
    DB08319    		 2 C12 H10 O3 S InChI=1S/C12H10O3S/c13-11
    -7-3-1-5-9(11)10-6-2-4-8-
    12(10)16(14)15/h1-8,13H,(
    H,14,15);
    HPKSNFTYZHYEKV-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccccc2[S@@](=O)O)O; Oc1cccc
    c1c2ccccc2[S](O)=O; c1ccc(c(c1)c2ccccc2S
    (=O)O)O; O=S(O)c2c(c1ccccc1O)cccc2    		 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID;
    2'-HYDROXYBIPHENYL-2-SULFINIC ACID
    31713
    OBQ
    CHEMBL376130
    ZINC000013675153    		 2 C21 H22 N2 O6 InChI=1S/C21H22N2O6/c1-23
    -7-6-10-8-13-19(28-9-27-1
    3)20(26-3)14(10)17(23)18-
    11-4-5-12(25-2)16(22)15(1
    1)21(24)29-18/h4-5,8,17-1
    8H,6-7,9,22H2,1-3H3/t17-,
    18+/m1/s1;
    WPUKOXIOPURGHT-MSOLQXFVSA-N    		 COc1ccc2[CH](OC(=O)c2c1N)[CH]3N(C)CCc4cc
    5OCOc5c(OC)c34; CN1CCc2cc3c(c(c2[C@@H]1[
    C@@H]4c5ccc(c(c5C(=O)O4)N)OC)OC)OCO3; CO
    c1ccc2[C@H](OC(=O)c2c1N)[C@@H]3N(C)CCc4c
    c5OCOc5c(OC)c34; CN1CCc2cc3c(c(c2C1C4c5c
    cc(c(c5C(=O)O4)N)OC)OC)OCO3    		 (3~{S})-7-azanyl-6-methoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one
    31714
    OBR
    ZINC000199130622    		 2 C13 H11 F5 N4 S InChI=1S/C13H11F5N4S/c1-9
    -8-12(22-7-6-19-13(22)20-
    9)21-10-2-4-11(5-3-10)23(
    14,15,16,17)18/h2-8,21H,1
    H3;
    WQQKDMYAYLYJLV-UHFFFAOYSA-N    		 FS(F)(F)(F)(F)c1ccc(cc1)Nc1cc(C)nc2nccn1
    2; Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3c
    cnc3n1; Cc1cc(n2ccnc2n1)Nc3ccc(cc3)S(F)(
    F)(F)(F)F    		 (4R)-7-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]imidazo[1,2-a]pyrimidin-5-amine
    31715
    OBS    		 0 C16 H26 N2 O7 S InChI=1S/C16H26N2O7S/c17-
    12(16(23)24)3-1-2-6-18-13
    -9-26(25)8-10(4-5-14(19)2
    0)11(13)7-15(21)22/h10-12
    H,1-9,17H2,(H,19,20)(H,21
    ,22)(H,23,24)/b18-13-/t10
    -,11-,12+,26+/m1/s1;
    OXEYOJPDXMYXIZ-KYPNPPHMSA-N    		 C1C(C(C(=NCCCCC(C(=O)O)N)CS1=O)CC(=O)O)C
    CC(=O)O; O=S1C/C(=N/CCCCC(C(=O)O)N)C(C(C
    CC(=O)O)C1)CC(=O)O; C1[C@H]([C@H](/C(=N\
    CCCC[C@@H](C(=O)O)N)/C[S@]1=O)CC(=O)O)CC
    C(=O)O; N[CH](CCCCN=C1C[S](=O)C[CH](CCC(
    O)=O)[CH]1CC(O)=O)C(O)=O; N[C@@H](CCCCN=
    C1C[S@@](=O)C[C@@H](CCC(O)=O)[C@H]1CC(O)
    =O)C(O)=O    		 (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE;
    2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
    31716
    OBT
    ZINC000217108206    		 6 C26 H21 Cl F3 N O5 S InChI=1S/C26H21ClF3NO5S/c
    27-17-5-7-18(8-6-17)31(14
    -26(28,29)30)37(34,35)22-
    13-21-23(15-1-9-19(32)10-
    2-15)24(25(22)36-21)16-3-
    11-20(33)12-4-16/h1-12,21
    -22,25,32-33H,13-14H2/t21
    -,22+,25+/m0/s1;
    IMJVXTIQVJFSBH-SGIRGMQISA-N    		 c1c(O)ccc(c1)C3=C(c2ccc(cc2)O)C4CC(C3O4)
    S(N(CC(F)(F)F)c5ccc(cc5)Cl)(=O)=O; Oc1cc
    c(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N
    (CC(F)(F)F)c4ccc(Cl)cc4)c5ccc(O)cc5; Oc1
    ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O
    )(=O)N(CC(F)(F)F)c4ccc(Cl)cc4)c5ccc(O)cc
    5; c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC
    (F)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)O)O; c1cc
    (ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(
    =O)N(CC(F)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)O)
    O    		 (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    31717
    OBV    		 4 C40 H44 Fe N4 O12 InChI=1S/C40H46N4O12.Fe/c
    1-19-21(5-9-33(45)46)27-1
    4-28-22(6-10-34(47)48)20(
    2)26(42-28)15-31-40(4,18-
    38(55)56)24(8-12-36(51)52
    )30(44-31)16-32-39(3,17-3
    7(53)54)23(7-11-35(49)50)
    29(43-32)13-25(19)41-27;/
    h13-16,23-24H,5-12,17-18H
    2,1-4H3,(H8,41,42,43,44,4
    5,46,47,48,49,50,51,52,53
    ,54,55,56);/q;+4/p-2/t23-
    ,24-,39-,40-;/m0./s1;
    IWKGTOOPBQHBLV-XOLYYWOLSA-L    		 Cc1c2cc3[n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC
    (=O)O)n2[Fe]648)C(=C7C)CCC(=O)O)C(C5CCC(
    =O)O)(C)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O;
    Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]
    56N7C(=CC8=[N+]5C(=Cc1n26)[CH](CCC(O)=O)
    [C]8(C)CC(O)=O)[CH](CCC(O)=O)[C](C)(CC(O
    )=O)C7=C4)CCC(O)=O; O=C(O)CCC=1C=6[N+]3=
    C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[
    Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC
    (=O)O)C(CCC(=O)O)C8(C)CC(=O)O; Cc1c2cc3[
    n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC(=O)O)n2[
    Fe]648)C(=C7C)CCC(=O)O)[C@@]([C@H]5CCC(=
    O)O)(C)CC(=O)O)[C@@]([C@H]3CCC(=O)O)(C)C
    C(=O)O; Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N
    +]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[C@H](C
    CC(O)=O)[C@]8(C)CC(O)=O)[C@H](CCC(O)=O)[
    C@](C)(CC(O)=O)C7=C4)CCC(O)=O    		 12,18-DIDECARBOXY-SIROHEME
    31718
    OBW
    CHEMBL4752776    		 1 C16 H10 N2 O2 S3 InChI=1S/C16H10N2O2S3/c19
    -14(20)7-21-16-15-10(17-8
    -18-16)6-13(23-15)12-5-9-
    3-1-2-4-11(9)22-12/h1-6,8
    H,7H2,(H,19,20);
    BNYXRPMABDQJJR-UHFFFAOYSA-N    		 OC(=O)CSc1ncnc2cc(sc12)c3sc4ccccc4c3; c1
    ccc2c(c1)cc(s2)c3cc4c(s3)c(ncn4)SCC(=O)O    		 2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
    31719
    OBX    		 0 C14 H27 N7 O7 P InChI=1S/C14H26N7O7P/c15-
    9-3-6-21(14(20-9)19-5-2-1
    -4-18-13(16)17)12-11(23)1
    0(22)8(28-12)7-27-29(24,2
    5)26/h3,6,8,10-12,22-23H,
    1-2,4-5,7H2,(H8,15,16,17,
    18,19,20,24,25,26)/p+1/t8
    -,10-,11-,12-/m1/s1;
    IIGUQJFGJGKMTR-HJQYOEGKSA-O    		 NC(=N)NCCCCNc1nc(N)cc[n+]1[CH]2O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]2O; c1c[n+](c(nc1N
    )NCCCCNC(=N)N)C2C(C(C(O2)COP(=O)(O)O)O)O
    ; NC(=N)NCCCCNc1nc(N)cc[n+]1[C@@H]2O[C@H
    ](CO[P](O)(O)=O)[C@@H](O)[C@H]2O; [H]/N=
    C(\N)/NCCCCNc1nc(cc[n+]1[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)O)O)O)N    		 [(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-(4-carbamimidamidobutylamino)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
    agmatidine
    31720
    OBY    		 1 C18 H16 N2 O2 S2 InChI=1S/C18H16N2O2S2/c1-
    10(21)19-17-9-13-12(3-2-4
    -14(13)24-17)15-7-8-16(23
    -15)18(22)20-11-5-6-11/h2
    -4,7-9,11H,5-6H2,1H3,(H,1
    9,21)(H,20,22);
    VAHDZEQDAMISFZ-UHFFFAOYSA-N    		 N(C1CC1)C(=O)c2ccc(s2)c3cccc4sc(cc34)NC(
    C)=O; CC(=O)Nc1sc2cccc(c3sc(cc3)C(=O)NC4
    CC4)c2c1; CC(=O)Nc1cc2c(cccc2s1)c3ccc(s3
    )C(=O)NC4CC4    		 5-[2-(acetylamino)-1-benzothiophen-4-yl]-N-cyclopropylthiophene-2-carboxamide
    31721
    OBZ
    CHEMBL443652
    ZINC000000155377    		 5 C7 H9 N O InChI=1S/C7H9NO/c8-9-6-7-
    4-2-1-3-5-7/h1-5H,6,8H2;
    XYEOALKITRFCJJ-UHFFFAOYSA-N    		 c1ccc(cc1)CON; NOCc1ccccc1; [(aminooxy)m
    ethyl]benzene    		 O-benzylhydroxylamine
    31722
    OC0    		 1 C9 H13 B N7 O6 S2 InChI=1S/C9H13BN7O6S2/c11
    -8-14-15-9(25-8)24-3-6(18
    )12-5(10(21,22)23)2-17-1-
    4(7(19)20)13-16-17/h1,5,2
    1-23H,2-3H2,(H2,11,14)(H,
    12,18)(H,19,20)/q-1/t5-/m
    0/s1;
    QYCRGDXARHKIHF-YFKPBYRVSA-N    		 [B-]([C@H](Cn1cc(nn1)C(=O)O)NC(=O)CSc2nn
    c(s2)N)(O)(O)O; O=C(CSc1nnc(N)s1)NC(Cn1c
    c(nn1)C(=O)O)[B-](O)(O)O; [B-](C(Cn1cc(n
    n1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)(O)O; Nc
    1sc(SCC(=O)N[CH](Cn2cc(nn2)C(O)=O)[B-](O
    )(O)O)nn1; Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn
    2)C(O)=O)[B-](O)(O)O)nn1    		 [(1~{R})-1-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(4-carboxy-1,2,3-triazol-1-yl)ethyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
    31723
    OC1    		 0 Ca H2 O InChI=1/Ca.H2O/h;1H2/q+2;
    /rCaH2O/c1-2/h2H2/q+2;
    ZLYHCTAZFNBBLQ-YKZZLKGYAU    		 O|[Ca++]; [OH2][Ca+2] CALCIUM ION, 1 WATER COORDINATED
    31724
    OC2    		 0 Ca H4 O2 InChI=1/Ca.2H2O/h;2*1H2/q
    +2;;/rCaH4O2/c2-1-3/h2-3H
    2/q+2;
    AXCZMVOFGPJBDE-ZCENPISFAZ    		 [OH2][Ca+2][OH2]; O|[Ca++]|O CALCIUM ION, 2 WATERS COORDINATED
    31725
    OC3    		 0 Ca H6 O3 InChI=1/Ca.3H2O/h;3*1H2/q
    +2;;;/rCaH6O3/c2-1(3)4/h2
    -4H2/q+2;
    CQVAWTWGTHPABZ-QKWZHWDEAH    		 O|[Ca++](|O)|O; [OH2][Ca+2]([OH2])[OH2] CALCIUM ION, 3 WATERS COORDINATED
    31726
    OC4    		 0 Ca H8 O4 InChI=1/Ca.4H2O/h;4*1H2/q
    +2;;;;/rCaH8O4/c2-1(3,4)5
    /h2-5H2/q+2;
    JREMHFSNYKJOBO-MRWHTQGUAJ    		 [OH2][Ca+2]([OH2])([OH2])[OH2]; O|[Ca++]
    (|O)(|O)|O    		 CALCIUM ION, 4 WATERS COORDINATED
    31727
    OC5    		 0 Ca H10 O5 InChI=1/Ca.5H2O/h;5*1H2/q
    +2;;;;;/rCaH10O5/c2-1(3,4
    ,5)6/h2-6H2/q+2;
    SDTOZUFEVIWYDZ-TXNURSLKAL    		 O|[Ca++](|O)(|O)(|O)|O; [OH2][Ca+2]([OH2
    ])([OH2])([OH2])[OH2]    		 CALCIUM ION, 5 WATERS COORDINATED
    31728
    OC6    		 0 Ca H12 O6 InChI=1/Ca.6H2O/h;6*1H2/q
    +2;;;;;;/rCaH12O6/c2-1(3,
    4,5,6)7/h2-7H2/q+2;
    GXTAVUFVWOVBHJ-MFBRWFRNAS    		 O|[Ca++](|O)(|O)(|O)(|O)|O; [OH2][Ca+2](
    [OH2])([OH2])([OH2])([OH2])[OH2]    		 CALCIUM ION, 6 WATERS COORDINATED
    31729
    OC7    		 0 Ca H14 O7 InChI=1/Ca.7H2O/h;7*1H2/q
    +2;;;;;;;/rCaH14O7/c2-1(3
    ,4,5,6,7)8/h2-8H2/q+2;
    IKNIPDOCBAOMNN-QXAJHBKCAV    		 [OH2][Ca+2]([OH2])([OH2])([OH2])([OH2])(
    [OH2])[OH2]; O|[Ca++](|O)(|O)(|O)(|O)(|O
    )|O    		 CALCIUM ION, 7 WATERS COORDINATED
    31730
    OC8    		 0 Ca H16 O8 InChI=1/Ca.8H2O/h;8*1H2/q
    +2;;;;;;;;/rCaH16O8/c2-1(
    3,4,5,6,7,8)9/h2-9H2/q+2;
    ANOVGYXSEQQEKP-DJECICIMAH    		 [OH2][Ca+2]([OH2])([OH2])([OH2])([OH2])(
    [OH2])([OH2])[OH2]; O|[Ca++](|O)(|O)(|O)
    (|O)(|O)(|O)|O    		 CALCIUM ION, 8 WATERS COORDINATED
    31731
    OC9
    CHEMBL26215
    DB12452
    ZINC000001532735    		 7 C8 H18 O InChI=1S/C8H18O/c1-2-3-4-
    5-6-7-8-9/h9H,2-8H2,1H3;
    KBPLFHHGFOOTCA-UHFFFAOYSA-N    		 CCCCCCCCO; OCCCCCCCC OCTAN-1-OL
    31732
    OCA
    CHEMBL324846
    DB04519
    ZINC000001530416    		 109 C8 H16 O2 InChI=1S/C8H16O2/c1-2-3-4
    -5-6-7-8(9)10/h2-7H2,1H3,
    (H,9,10);
    WWZKQHOCKIZLMA-UHFFFAOYSA-N    		 O=C(O)CCCCCCC; CCCCCCCC(=O)O; CCCCCCCC(O
    )=O    		 OCTANOIC ACID (CAPRYLIC ACID)
    31733
    OCB
    CHEMBL1234930
    DB03832
    ZINC000002572325    		 1 C15 H30 N O4 InChI=1S/C15H29NO4/c1-5-6
    -7-8-9-10-15(19)20-13(11-
    14(17)18)12-16(2,3)4/h13H
    ,5-12H2,1-4H3/p+1/t13-/m1
    /s1;
    CXTATJFJDMJMIY-CYBMUJFWSA-O    		 CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C;
    CCCCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C;
    O=C(O)CC(OC(=O)CCCCCCC)C[N+](C)(C)C; CC
    CCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C; C
    CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C    		 OCTANOYLCARNITINE;
    3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINIUM
    31734
    OCC
    CHEMBL385658
    ZINC000044053436    		 1 C30 H50 O5 InChI=1S/C30H50O5/c1-20(9
    -6-15-29(3,4)34)24-13-14-
    25-22(10-7-16-30(24,25)5)
    11-12-23-19-26(32)28(27(3
    3)21(23)2)35-18-8-17-31/h
    11-12,20,24-28,31-34H,2,6
    -10,13-19H2,1,3-5H3/b22-1
    1+,23-12-/t20-,24-,25+,26
    -,27-,28+,30-/m1/s1;
    FZEXGDDBXLBRTD-VCBASKJSSA-N    		 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]
    1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3
    =C)O)OCCCO)O)C; CC(CCCC(C)(C)O)C1CCC2C1(
    CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C; C[C@
    H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]1
    2C)=C\C=C/3C[C@@H](O)[C@H](OCCCO)[C@H](O
    )C/3=C; O(CCCO)C3C(O)C(\C(=C/C=C1\CCCC2(
    C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C; C[CH]
    (CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC
    =C3C[CH](O)[CH](OCCCO)[CH](O)C3=C    		 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)
    31735
    OCD
    ZINC000008217412    		 4 C18 H36 O InChI=1S/C18H36O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-18-19/h18H,2-17
    H2,1H3;
    FWWQKRXKHIRPJY-UHFFFAOYSA-N    		 C(CCCCCCCCCCCCCCCCC)=O; CCCCCCCCCCCCCCCC
    CC=O    		 octadecanal
    31736
    OCE
    CHEMBL1162491
    ZINC000001531046    		 0 C8 H14 O4 InChI=1S/C8H14O4/c9-7(10)
    5-3-1-2-4-6-8(11)12/h1-6H
    2,(H,9,10)(H,11,12);
    TYFQFVWCELRYAO-UHFFFAOYSA-N    		 OC(=O)CCCCCCC(O)=O; O=C(O)CCCCCCC(=O)O;
    C(CCCC(=O)O)CCC(=O)O    		 octanedioic acid
    31737
    OCF    		 9 C11 H15 N2 O8 P InChI=1S/C11H15N2O8P/c1-7
    -11(16)9(5-13-20-3-2-10(1
    4)15)8(4-12-7)6-21-22(17,
    18)19/h4-5,16H,2-3,6H2,1H
    3,(H,14,15)(H2,17,18,19)/
    b13-5+;
    WFKOVQOIGDESOJ-WLRTZDKTSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(\C=N\OCCC(O)=O)c1
    O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/OCCC(=O
    )O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCCC(=
    O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=NOCCC(O)
    =O)c1O    		 3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid;
    PYRIDOXAMINE-5'-PHOSPHATE linked to 3-aminooxypropionic acid
    31738
    OCG
    CHEMBL1234931
    ZINC000058638822    		 1 C21 H18 N6 O3 InChI=1S/C21H18N6O3/c1-13
    -7-8-14(20(28)25-18-9-10-
    30-26-18)11-17(13)24-21(2
    9)16-12-23-27(19(16)22)15
    -5-3-2-4-6-15/h2-12H,22H2
    ,1H3,(H,24,29)(H,25,26,28
    );
    DMYYPSLMFSEFCK-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3)C(=O)
    Nc4ccon4; O=C(c3ccc(c(NC(=O)c1c(N)n(nc1)
    c2ccccc2)c3)C)Nc4nocc4    		 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide
    31739
    OCH
    CHEMBL186422
    DB04745
    ZINC000008579298    		 8 C9 H7 N O InChI=1S/C9H7NO/c11-9-6-5
    -7-3-1-2-4-8(7)10-9/h1-6H
    ,(H,10,11);
    LISFMEBWQUVKPJ-UHFFFAOYSA-N    		 c1ccc2c(c1)C=CC(=O)N2; O=C1Nc2ccccc2C=C1
    ; O=C2C=Cc1c(cccc1)N2    		 QUINOLIN-2(1H)-ONE;
    2-OXOQUINOLINE
    31740
    OCI    		 1 C14 H15 Cl N4 O3 S InChI=1S/C14H15ClN4O3S/c1
    -9-2-3-17-8-13(9)18-14(20
    )6-10-4-11(15)7-12(5-10)1
    9-23(16,21)22/h2-5,7-8,19
    H,6H2,1H3,(H,18,20)(H2,16
    ,21,22);
    NLTIJDKXVUTASZ-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[S](N)(=O)=O
    )c2; Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NS(=O
    )(=O)N; O=C(Nc1cnccc1C)Cc1cc(NS(N)(=O)=O
    )cc(Cl)c1    		 2-(3-chloro-5-sulfamamidophenyl)-N-(4-methylpyridin-3-yl)acetamide
    31741
    OCJ
    CHEMBL5191496    		 5 C21 H17 N3 O2 S2 InChI=1S/C21H17N3O2S2/c22
    -13-4-1-3-12(9-13)11-24-2
    1(26)18-8-7-17(27-18)14-5
    -2-6-16-15(14)10-19(28-16
    )20(23)25/h1-10H,11,22H2,
    (H2,23,25)(H,24,26);
    SDZHQRUPXPKDOD-UHFFFAOYSA-N    		 N(Cc1cccc(c1)N)C(=O)c2sc(cc2)c3cccc4c3cc
    (s4)C(N)=O; c1cc(cc(c1)N)CNC(=O)c2ccc(s2
    )c3cccc4c3cc(s4)C(=O)N; NC(=O)c1sc2cccc(
    c3sc(cc3)C(=O)NCc4cccc(N)c4)c2c1    		 4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
    31742
    OCK    		 1 C15 H20 N2 O2 InChI=1S/C15H20N2O2/c1-4-
    10-15(3)14(19)16-12-9-7-6
    -8-11(12)13(18)17(15)5-2/
    h6-9H,4-5,10H2,1-3H3,(H,1
    6,19)/t15-/m1/s1;
    QTYBGLRTPWRNRA-OAHLLOKOSA-N    		 CCCC1(C(=O)Nc2ccccc2C(=O)N1CC)C; CCC[C]1
    (C)N(CC)C(=O)c2ccccc2NC1=O; CCC[C@@]1(C(
    =O)Nc2ccccc2C(=O)N1CC)C; CCC[C@@]1(C)N(C
    C)C(=O)c2ccccc2NC1=O    		 (3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione
    31743
    OCL    		 0 Co H2 O InChI=1/Co.H2O/h;1H2/q+2;
    /rCoH2O/c1-2/h2H2/q+2;
    GXAPHLHAAXQSRR-NIAGCICNAT    		 [OH2][Co+2]; O|[Co++] COBALT ION, 1 WATER COORDINATED
    31744
    OCM    		 0 Co H6 O3 InChI=1/Co.3H2O/h;3*1H2/q
    +2;;;/rCoH6O3/c2-1(3)4/h2
    -4H2/q+2;
    VWGMCGRTCLVGQL-KFMNIWJQAS    		 O|[Co++](|O)|O; [OH2][Co+2]([OH2])[OH2] COBALT ION, 3 WATERS COORDINATED
    31745
    OCN    		 0 Co H4 O2 InChI=1/Co.2H2O/h;2*1H2/q
    +2;;/rCoH4O2/c2-1-3/h2-3H
    2/q+2;
    ASKVAEGIVYSGNY-MHFWSPLWAM    		 O|[Co++]|O; [OH2][Co+2][OH2] COBALT ION, 2 WATERS COORDINATED
    31746
    OCO    		 0 Co H12 O6 InChI=1/Co.6H2O/h;6*1H2/q
    +3;;;;;;/rCoH12O6/c2-1(3,
    4,5,6)7/h2-7H2/q+3;
    SZVWFEVRDOMFNX-PWSSTMCRAL    		 [OH2][Co+3]([OH2])([OH2])([OH2])([OH2])[
    OH2]; O|[Co+3](|O)(|O)(|O)(|O)|O    		 COBALT ION,6 WATERS COORDINATED
    31747
    OCP
    ZINC000058632555    		 2 C29 H59 N2 O7 P InChI=1S/C29H59N2O7P/c1-4
    -7-10-13-16-19-22-30-28(3
    2)36-25-27(38-29(33)31-23
    -20-17-14-11-8-5-2)26-37-
    39(34,35)24-21-18-15-12-9
    -6-3/h27H,4-26H2,1-3H3,(H
    ,30,32)(H,31,33)(H,34,35)
    /t27-/m1/s1;
    QRWKUAOYWKHOGP-HHHXNRCGSA-N    		 CCCCCCCCNC(=O)OC[C@H](CO[P@](O)(=O)CCCCC
    CCC)OC(=O)NCCCCCCCC; O=P(O)(OCC(OC(=O)NC
    CCCCCCC)COC(=O)NCCCCCCCC)CCCCCCCC; CCCCC
    CCCNC(=O)OC[C@H](CO[P@](=O)(CCCCCCCC)O)O
    C(=O)NCCCCCCCC; CCCCCCCCNC(=O)OC[CH](CO[
    P](O)(=O)CCCCCCCC)OC(=O)NCCCCCCCC; CCCCC
    CCCNC(=O)OCC(COP(=O)(CCCCCCCC)O)OC(=O)NC
    CCCCCCC    		 OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL ESTER
    31748
    OCQ
    ZINC000064624497    		 0 C8 H14 N2 O3 InChI=1S/C8H14N2O3/c9-6(7
    (12)4-11)3-5-1-2-10-8(5)1
    3/h5-6,11H,1-4,9H2,(H,10,
    13)/t5-,6-/m0/s1;
    IZFXLIWWJCODDL-WDSKDSINSA-N    		 C1CNC(=O)C1CC(C(=O)CO)N; N[CH](C[CH]1CCN
    C1=O)C(=O)CO; O=C1NCCC1CC(N)C(=O)CO; C1C
    NC(=O)[C@@H]1C[C@@H](C(=O)CO)N; N[C@@H](
    C[C@@H]1CCNC1=O)C(=O)CO    		 (3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2-ONE
    31749
    OCR
    ZINC000039031959    		 4 C20 H30 O3 InChI=1S/C20H30O3/c1-2-3-
    13-16-19(21)17-14-11-9-7-
    5-4-6-8-10-12-15-18-20(22
    )23/h4-5,8-11,14,17H,2-3,
    6-7,12-13,15-16,18H2,1H3,
    (H,22,23)/b5-4+,10-8+,11-
    9-,17-14+;
    YGJTUEISKATQSM-KIFLIQHDSA-N    		 CCCCCC(=O)C=CC=CCC=CCC=CCCCC(=O)O; CCCCC
    C(=O)C=CC=CCC=CCC=CCCCC(O)=O; CCCCCC(=O)
    \C=C\C=C/C\C=C\C\C=C\CCCC(=O)O; O=C(\C=C
    \C=C/C/C=C/C/C=C/CCCC(=O)O)CCCCC; CCCCCC
    (=O)\C=C\C=C/C/C=C/C/C=C/CCCC(O)=O    		 (5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid;
    15-oxo-eicosatetraenoic acid
    31750
    OCS
    DB03661
    ZINC000004228276    		 4 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-/m0/s
    1;
    XVOYSCVBGLVSOL-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)S(=O)(=O)O; N[CH](C[S]
    (O)(=O)=O)C(O)=O; O=S(=O)(O)CC(C(=O)O)N;
    N[C@@H](C[S](O)(=O)=O)C(O)=O; C(C(C(=O)
    O)N)S(=O)(=O)O    		 CYSTEINESULFONIC ACID
    31751
    OCT
    CHEMBL134886
    ZINC000001529191    		 0 C8 H18 InChI=1S/C8H18/c1-3-5-7-8
    -6-4-2/h3-8H2,1-2H3;
    TVMXDCGIABBOFY-UHFFFAOYSA-N    		 CCCCCCCC N-OCTANE
    31752
    OCU    		 8 C22 H23 N3 O8 S2 InChI=1S/C22H23N3O8S2/c23
    -15-2-1-3-16(11-15)34(30,
    31)24-6-8-25(9-7-24)35(32
    ,33)22-13-21(29)20(28)12-
    17(22)14-4-5-18(26)19(27)
    10-14/h1-5,10-13,26-29H,6
    -9,23H2;
    RKRYYZNPSXXWRX-UHFFFAOYSA-N    		 Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(
    =O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4; O=S(=O)
    (c1cc(O)c(O)cc1c1ccc(O)c(O)c1)N1CCN(CC1)
    S(=O)(=O)c1cc(N)ccc1; c1cc(cc(c1)S(=O)(=
    O)N2CCN(CC2)S(=O)(=O)c3cc(c(cc3c4ccc(c(c
    4)O)O)O)O)N    		 (1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol
    31753
    OCV
    ZINC000015574627    		 1 C14 H24 N2 O7 S InChI=1S/C14H24N2O7S/c1-7
    (2)11(13(20)21)23-14(22)9
    (6-24)16-10(17)5-3-4-8(15
    )12(18)19/h7-9,11,24H,3-6
    ,15H2,1-2H3,(H,16,17)(H,1
    8,19)(H,20,21)/t8-,9-,11+
    /m0/s1;
    HSEGTKOWKZOZDX-ATZCPNFKSA-N    		 CC(C)[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H
    ](N)C(O)=O)C(O)=O; CC(C)C(C(=O)O)OC(=O)C
    (CS)NC(=O)CCCC(C(=O)O)N; CC(C)[C@H](C(=O
    )O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O
    )N; CC(C)[CH](OC(=O)[CH](CS)NC(=O)CCC[CH
    ](N)C(O)=O)C(O)=O; O=C(OC(C(=O)O)C(C)C)C
    (NC(=O)CCCC(C(=O)O)N)CS    		 N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE;
    L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER
    31754
    OCW
    CHEMBL3609771
    ZINC000031416760    		 0 C24 H22 O11 InChI=1S/C24H22O11/c1-9-1
    5-10(7-12(32-2)16(9)22(30
    )34-4)6-11-17(18(15)26)21
    (29)24(35-5)14(25)8-13(33
    -3)20(28)23(24,31)19(11)2
    7/h6-8,20,26,28,31H,1-5H3
    /t20-,23-,24-/m1/s1;
    QSPIPUXWSNFXCK-AGILITTLSA-N    		 Cc1c2c(cc3c(c2O)C(=O)[C@@]4(C(=O)C=C([C@
    H]([C@@]4(C3=O)O)O)OC)OC)cc(c1C(=O)OC)OC
    ; Cc1c2c(cc3c(c2O)C(=O)C4(C(=O)C=C(C(C4(
    C3=O)O)O)OC)OC)cc(c1C(=O)OC)OC; COC(=O)c
    1c(C)c2c(O)c3C(=O)[C@]4(OC)C(=O)C=C(OC)[
    C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC; COC(=O)
    c1c(C)c2c(O)c3C(=O)[C]4(OC)C(=O)C=C(OC)[
    CH](O)[C]4(O)C(=O)c3cc2cc1OC    		 Tetracenomycin X;
    methyl (6aR,7S,10aR)-3,8,10a-trimethoxy-1-methyl-6a,7,12-tris(oxidanyl)-6,10,11-tris(oxidanylidene)-7H-tetracene-2-carboxylate
    31755
    OCX    		 2 C20 H30 O3 InChI=1S/C20H30O3/c1-2-3-
    4-5-6-7-8-9-10-13-16-19(2
    1)17-14-11-12-15-18-20(22
    )23/h6-7,9-11,13-14,16H,2
    -5,8,12,15,17-18H2,1H3,(H
    ,22,23)/b7-6+,10-9+,14-11
    +,16-13?;
    ULAXHDZCBOQYGV-IXYQYOLGSA-N    		 CCCCC\C=C\C\C=C\C=CC(=O)C\C=C\CCCC(=O)O;
    CCCCCC=CCC=CC=CC(=O)CC=CCCCC(O)=O; CCCC
    CC=CCC=CC=CC(=O)CC=CCCCC(=O)O; CCCCC\C=C
    \C\C=C\C=C\C(=O)C\C=C\CCCC(O)=O; O=C(\C=
    C\C=C\C/C=C/CCCCC)C/C=C/CCCC(=O)O    		 (5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid;
    8-oxo-eicosatetraenoic acid
    31756
    OCY
    DB02413
    ZINC000002525397    		 0 C5 H11 N O3 S InChI=1S/C5H11NO3S/c6-4(5
    (8)9)3-10-2-1-7/h4,7H,1-3
    ,6H2,(H,8,9)/t4-/m0/s1;
    MWFRVMDVLYIXJF-BYPYZUCNSA-N    		 C(CSC[C@@H](C(=O)O)N)O; N[CH](CSCCO)C(O)
    =O; N[C@@H](CSCCO)C(O)=O; O=C(O)C(N)CSCC
    O; C(CSCC(C(=O)O)N)O    		 HYDROXYETHYLCYSTEINE
    31757
    OCZ
    CHEMBL597477
    ZINC000000093985    		 12 C13 H13 Cl N2 O InChI=1S/C13H13ClN2O/c14-
    7-4-5-11-10(6-7)8-2-1-3-9
    (13(15)17)12(8)16-11/h4-6
    ,9,16H,1-3H2,(H2,15,17)/t
    9-/m0/s1;
    FUZYTVDVLBBXDL-VIFPVBQESA-N    		 NC(=O)[C@H]1CCCc2c1[nH]c3ccc(Cl)cc23; NC
    (=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23; c1cc2
    c(cc1Cl)c3c([nH]2)[C@H](CCC3)C(=O)N; c1c
    c2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)N; Clc1c
    c2c(cc1)nc3c2CCCC3C(=O)N    		 (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide
    31758
    OD0    		 4 C6 H9 F O3 InChI=1S/C6H9FO3/c7-3-1-2
    -4(8)6(10)5(3)9/h1-6,8-10
    H/t3-,4-,5+,6+/m0/s1;
    DGGHLTXNAWHUTK-UNTFVMJOSA-N    		 O[C@H]1C=C[C@H](F)[C@@H](O)[C@@H]1O; C1=
    CC(C(C(C1O)O)O)F; C1=C[C@@H]([C@H]([C@@H
    ]([C@H]1O)O)O)F; O[CH]1C=C[CH](F)[CH](O)
    [CH]1O    		 (1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol
    31759
    OD1    		 1 C17 H17 N3 O2 S2 InChI=1S/C17H17N3O2S2/c18
    -7-2-8-20-17(22)14-6-5-13
    (23-14)10-3-1-4-12-11(10)
    9-15(24-12)16(19)21/h1,3-
    6,9H,2,7-8,18H2,(H2,19,21
    )(H,20,22);
    FMTKEOGINPLCJD-UHFFFAOYSA-N    		 c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCC
    CN; NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(
    N)=O; c1ccc3c(c1c2ccc(C(NCCCN)=O)s2)cc(C
    (=O)N)s3    		 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide
    31760
    OD2
    CHEMBL1836719
    ZINC000072123072    		 1 C15 H12 N2 O2 S3 InChI=1S/C15H12N2O2S3/c1-
    20-10-4-2-9(3-5-10)12-6-1
    1-14(22-12)15(17-8-16-11)
    21-7-13(18)19/h2-6,8H,7H2
    ,1H3,(H,18,19);
    KJCQGDBVLKOAHP-UHFFFAOYSA-N    		 CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2; CSc
    1ccc(cc1)c2cc3c(s2)c(ncn3)SCC(=O)O    		 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
    31761
    OD3
    CHEMBL85398
    DB11898
    ZINC000008554292    		 1 C3 H3 N O2 S InChI=1S/C3H3NO2S/c5-2-1-
    7-3(6)4-2/h1H2,(H,4,5,6);
    ZOBPZXTWZATXDG-UHFFFAOYSA-N    		 C1C(=O)NC(=O)S1; O=C1CSC(=O)N1 1,3-thiazolidine-2,4-dione;
    2,4-Thiazolidinedione
    31762
    OD4    		 1 C17 H16 N2 O3 S2 InChI=1S/C17H16N2O3S2/c18
    -7-2-8-19-16(20)14-6-5-13
    (23-14)10-3-1-4-12-11(10)
    9-15(24-12)17(21)22/h1,3-
    6,9H,2,7-8,18H2,(H,19,20)
    (H,21,22);
    PPVOHCUEWCXUEU-UHFFFAOYSA-N    		 c1cc(c2cc(sc2c1)C(=O)O)c3ccc(s3)C(=O)NCC
    CN; NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(
    O)=O; C(c3ccc(c2c1c(sc(C(=O)O)c1)ccc2)s3
    )(NCCCN)=O    		 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid
    31763
    OD5    		 8 C12 H10 O6 S InChI=1S/C12H10O6S/c13-9-
    3-1-7(5-11(9)15)19(17,18)
    8-2-4-10(14)12(16)6-8/h1-
    6,13-16H;
    ASVQOVSTAOQGAT-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)c2ccc(c(c2)O)O)O)O; O
    c1ccc(cc1O)[S](=O)(=O)c2ccc(O)c(O)c2; Oc
    1ccc(cc1O)S(=O)(=O)c1cc(O)c(O)cc1    		 4,4'-sulfonyldi(benzene-1,2-diol)
    31764
    OD6    		 1 C16 H14 N2 Se InChI=1S/C16H14N2Se/c17-1
    6-18-15(11-19-16)14-8-6-1
    3(7-9-14)10-12-4-2-1-3-5-
    12/h1-9,11H,10H2,(H2,17,1
    8);
    TVNNGQGXOFXDAF-UHFFFAOYSA-N    		 Nc1[se]cc(n1)c2ccc(Cc3ccccc3)cc2; c1ccc(
    cc1)Cc2ccc(cc2)c3c[se]c(n3)N    		 4-[4-(phenylmethyl)phenyl]-1,3-selenazol-2-amine;
    4-(4-Benzylphenyl)-selenazol-2-amine
    31765
    OD7    		 1 C26 H28 N6 O2 InChI=1S/C26H28N6O2/c1-34
    -23-9-10-24-25(16-23)32(3
    0-29-24)18-26(33)31(17-21
    -4-2-3-13-28-21)22-7-5-19
    (6-8-22)20-11-14-27-15-12
    -20/h2-10,13,16,20,27H,11
    -12,14-15,17-18H2,1H3;
    NIAFAWJPFVWDCR-UHFFFAOYSA-N    		 COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c4ccc(cc4)
    C5CCNCC5)c2c1; COc1ccc2c(c1)n(nn2)CC(=O)
    N(Cc3ccccn3)c4ccc(cc4)C5CCNCC5; COc1ccc2
    nnn(CC(=O)N(Cc3ccccn3)c3ccc(cc3)C3CCNCC3
    )c2c1    		 2-(6-methoxy-1H-benzotriazol-1-yl)-N-[4-(piperidin-4-yl)phenyl]-N-[(pyridin-2-yl)methyl]acetamide
    31766
    OD8    		 1 C27 H48 O8 InChI=1S/C27H48O8/c1-13(2
    )16-8-9-27(4)10-18-15(12-
    33-5)6-7-17(18)14(3)21(29
    )25(20(16)27)35-26-24(32)
    23(31)22(30)19(11-28)34-2
    6/h13-26,28-32H,6-12H2,1-
    5H3/t14-,15-,16+,17+,18-,
    19-,20-,21-,22-,23+,24-,2
    5-,26-,27-/m1/s1;
    VEMJQLCDXCMEJD-YTTKSRRZSA-N    		 C[C@@H]1[C@@H]2CC[C@@H]([C@H]2C[C@]3(CC[
    C@H]([C@@H]3[C@H]([C@@H]1O)O[C@@H]4[C@@H
    ]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)C
    )COC; CC1C2CCC(C2CC3(CCC(C3C(C1O)OC4C(C(
    C(C(O4)CO)O)O)O)C(C)C)C)COC; COC[CH]1CC[
    CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](CO)[C
    H](O)[CH](O)[CH]3O)[CH]4[CH](CC[C]4(C)C[
    CH]12)C(C)C; COC[C@H]1CC[C@H]2[C@@H](C)[
    C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)
    [C@H](O)[C@H]3O)[C@H]4[C@@H](CC[C@]4(C)C
    [C@H]12)C(C)C    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol;
    16-OMe-Fusicoccin H
    31767
    OD9    		 8 C26 H23 N O8 S InChI=1S/C26H23NO8S/c28-2
    0-7-5-17(10-22(20)30)9-15
    -1-3-16(4-2-15)14-27-36(3
    4,35)26-13-25(33)24(32)12
    -19(26)18-6-8-21(29)23(31
    )11-18/h1-8,10-13,27-33H,
    9,14H2;
    MJBOUCYGTWUCAO-UHFFFAOYSA-N    		 Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc
    3c4ccc(O)c(O)c4)cc2)cc1O; c1cc(ccc1Cc2cc
    c(c(c2)O)O)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(
    c4)O)O)O)O; O=S(=O)(NCc1ccc(Cc2ccc(O)c(O
    )c2)cc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1    		 (1M)-N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
    31768
    ODA
    ZINC000005975922    		 0 C10 H15 N3 O4 InChI=1S/C10H15N3O4/c11-6
    -3-4-8(14)12-5-1-2-7(10(1
    6)17)13(12)9(6)15/h6-7H,1
    -5,11H2,(H,16,17)/t6-,7-/
    m0/s1;
    NWQJXXUYZOCKFS-BQBZGAKWSA-N    		 O=C(O)C2N1C(=O)C(N)CCC(=O)N1CCC2; C1CC(N
    2C(=O)C(CCC(=O)N2C1)N)C(=O)O; N[CH]1CCC(
    =O)N2CCC[CH](N2C1=O)C(O)=O; N[C@H]1CCC(=
    O)N2CCC[C@H](N2C1=O)C(O)=O; C1C[C@H](N2C
    (=O)[C@H](CCC(=O)N2C1)N)C(=O)O    		 9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPINE-1-CARBOXYLIC ACID
    31769
    ODB    		 2 C33 H46 N8 O5 S InChI=1S/C33H46N8O5S/c34-
    31(45)28-21-47-20-25-10-4
    -2-8-23(25)17-40(16-22-7-
    1-3-9-24(22)19-42)18-30(4
    4)41-14-6-11-26(41)15-29(
    43)38-27(32(46)39-28)12-5
    -13-37-33(35)36/h1-4,7-10
    ,26-28,42H,5-6,11-21H2,(H
    2,34,45)(H,38,43)(H,39,46
    )(H4,35,36,37)/t26-,27-,2
    8-/m0/s1;
    IXLKCOMKHVAIOV-KCHLEUMXSA-N    		 c1ccc2c(c1)CN(CC(=O)N3CCCC3CC(=O)NC(C(=O
    )NC(CSC2)C(=O)N)CCCNC(=N)N)Cc4ccccc4CO;
    NC(=N)NCCC[C@@H]1NC(=O)C[C@@H]2CCCN2C(=O
    )CN(Cc3ccccc3CO)Cc4ccccc4CSC[C@H](NC1=O)
    C(N)=O; NC(=N)NCCC[CH]1NC(=O)C[CH]2CCCN2
    C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[CH](NC1
    =O)C(N)=O; [H]/N=C(/N)\NCCC[C@H]1C(=O)N[
    C@@H](CSCc2ccccc2CN(CC(=O)N3CCC[C@H]3CC(
    =O)N1)Cc4ccccc4CO)C(=O)N    		 (10S,14S,17R)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide;
    P2 macrocycle;
    (10S,14S,17R)-14-(3-guanidinopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-17-carboxamide
    31770
    ODC    		 1 C19 H26 Cl2 N2 O3 InChI=1S/C19H26Cl2N2O3/c1
    -19(2,26-16-5-3-15(21)4-6
    -16)18(25)23-11-8-14(9-12
    -23)7-10-22-17(24)13-20/h
    3-6,14H,7-13H2,1-2H3,(H,2
    2,24);
    HSPMLEKSWRTATK-UHFFFAOYSA-N    		 CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CCNC(=O)C
    Cl)CC2; CC(C)(C(=O)N1CCC(CC1)CCNC(=O)CCl
    )Oc2ccc(cc2)Cl    		 2-chloranyl-~{N}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide
    31771
    ODD
    CHEMBL1093743
    DB04746
    ZINC000012504490    		 1 C18 H32 O2 InChI=1S/C18H32O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h6-9H
    ,2-5,10-17H2,1H3,(H,19,20
    )/b7-6-,9-8+;
    GKJZMAHZJGSBKD-NMMTYZSQSA-N    		 CCCCCC=CC=CCCCCCCCCC(=O)O; CCCCC\C=C/C=C
    /CCCCCCCCC(=O)O; CCCCC\C=C/C=C/CCCCCCCCC
    (O)=O; CCCCCC=CC=CCCCCCCCCC(O)=O; O=C(O)
    CCCCCCCC\C=C\C=C/CCCCC    		 (10E,12Z)-OCTADECA-10,12-DIENOIC ACID;
    10-TRANS-12-CIS-OCTADECADIENOIC ACID
    31772
    ODE
    DB08320
    ZINC000013675708    		 2 C24 H24 O7 InChI=1S/C24H24O7/c1-3-29
    -23(27)19-20(24(28)30-4-2
    )22-18(14-7-11-16(26)12-8
    -14)17(21(19)31-22)13-5-9
    -15(25)10-6-13/h5-12,19-2
    2,25-26H,3-4H2,1-2H3/t19-
    ,20+,21-,22+;
    NHKDFDHHMHBFLG-COPRSSIGSA-N    		 CCOC(=O)[C@@H]1[C@H]2O[C@@H]([C@@H]1C(=O
    )OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4; O=C(O
    CC)C4C(C(=O)OCC)C3OC4C(c1ccc(O)cc1)=C3c2
    ccc(O)cc2; CCOC(=O)[C@H]1[C@H]([C@H]2C(=
    C([C@@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O
    )OCC; CCOC(=O)C1C(C2C(=C(C1O2)c3ccc(cc3)
    O)c4ccc(cc4)O)C(=O)OCC; CCOC(=O)[CH]1[CH
    ]2O[CH]([CH]1C(=O)OCC)C(=C2c3ccc(O)cc3)c
    4ccc(O)cc4    		 DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
    31773
    ODF
    CHEMBL1561505
    ZINC000100019684    		 4 C4 H4 N2 O3 InChI=1S/C4H4N2O3/c7-2-1-
    5-4(9)6-3(2)8/h1,7H,(H2,5
    ,6,8,9);
    OFJNVANOCZHTMW-UHFFFAOYSA-N    		 C1=C(C(=O)NC(=O)N1)O; OC1=CNC(=O)NC1=O 5-oxidanyl-1~{H}-pyrimidine-2,4-dione;
    5-Hydroxy-2,4(1H,3H)-pyrimidinedion
    31774
    ODG    		 1 C20 H21 N5 O InChI=1S/C20H21N5O/c21-14
    -18-7-8-19(23-22-18)24-9-
    11-25(12-10-24)20(26)13-1
    5-1-3-16(4-2-15)17-5-6-17
    /h1-4,7-8,17H,5-6,9-13H2;
    CXSADKGUEBUMLH-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C
    4CC4; c4(ccc(N3CCN(C(Cc2ccc(C1CC1)cc2)=O
    )CC3)nn4)C#N; O=C(Cc1ccc(cc1)C2CC2)N3CCN
    (CC3)c4ccc(nn4)C#N    		 6-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile
    31775
    ODH
    CHEMBL1408855
    ZINC000004869926    		 1 C14 H11 N3 O2 InChI=1S/C14H11N3O2/c18-1
    4(17-9-11-2-1-7-19-11)10-
    3-4-12-13(8-10)16-6-5-15-
    12/h1-8H,9H2,(H,17,18);
    HNDVFGAJLBLXDW-UHFFFAOYSA-N    		 O=C(NCc1occc1)c3cc2nccnc2cc3; c1cc(oc1)C
    NC(=O)c2ccc3c(c2)nccn3; O=C(NCc1occc1)c2
    ccc3nccnc3c2    		 N-(furan-2-ylmethyl)quinoxaline-6-carboxamide
    31776
    ODI
    ZINC000001574321    		 1 C8 H18 O2 InChI=1S/C8H18O2/c9-7-5-3
    -1-2-4-6-8-10/h9-10H,1-8H
    2;
    OEIJHBUUFURJLI-UHFFFAOYSA-N    		 OCCCCCCCCO; C(CCCCO)CCCO OCTANE-1,8-DIOL;
    1,8-OCTANEDIOL
    31777
    ODJ
    CHEMBL4469360    		 1 C25 H22 N6 O3 InChI=1S/C25H22N6O3/c1-15
    -12-16(27-25(33)23-18-6-4
    -5-7-21(18)30(2)29-23)8-1
    0-20(15)28-24(32)19-13-26
    -31-14-17(34-3)9-11-22(19
    )31/h4-14H,1-3H3,(H,27,33
    )(H,28,32);
    LXWXQRLCBZDGSZ-UHFFFAOYSA-N    		 COc1ccc2n(c1)ncc2C(=O)Nc3ccc(NC(=O)c4nn(
    C)c5ccccc45)cc3C; c4cc5c(C(Nc3ccc(NC(c2c
    1ccc(cn1nc2)OC)=O)c(C)c3)=O)nn(C)c5cc4;
    Cc1cc(ccc1NC(=O)c2cnn3c2ccc(c3)OC)NC(=O)
    c4c5ccccc5n(n4)C    		 N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide
    31778
    ODK
    CHEMBL1234945
    ZINC000002544993    		 1 C9 H7 N3 O2 InChI=1S/C9H7N3O2/c13-9(1
    4)8-5-7(11-12-8)6-3-1-2-4
    -10-6/h1-5H,(H,11,12)(H,1
    3,14);
    SJBWHTBPIJXUFP-UHFFFAOYSA-N    		 O=C(O)c1cc(nn1)c2ncccc2; c1ccnc(c1)c2cc(
    [nH]n2)C(=O)O; OC(=O)c1[nH]nc(c1)c2ccccn
    2    		 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid;
    5-Pyridin-2-yl-2H-pyrazole-3-carboxylic acid
    31779
    ODL    		 8 C20 H19 N O4 S InChI=1S/C20H19NO4S/c22-1
    9-11-10-17(13-20(19)23)12
    -15-6-8-16(9-7-15)14-21-2
    6(24,25)18-4-2-1-3-5-18/h
    1-11,13,21-23H,12,14H2;
    QNXMAYYQTOPLQV-UHFFFAOYSA-N    		 Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccccc3)cc2)
    cc1O; c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)Cc3
    ccc(c(c3)O)O; O=S(=O)(NCc1ccc(Cc2ccc(O)c
    (O)c2)cc1)c1ccccc1    		 N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)benzenesulfonamide
    31780
    ODM
    CHEMBL1907993
    ZINC000001531601    		 3 C10 H20 O InChI=1S/C10H20O/c1-9(2)5
    -4-6-10(3)7-8-11/h5,10-11
    H,4,6-8H2,1-3H3/t10-/m1/s
    1;
    QMVPMAAFGQKVCJ-SNVBAGLBSA-N    		 C[C@H](CCC=C(C)C)CCO; C/C(C)=C/CCC(C)CCO
    ; C[CH](CCO)CCC=C(C)C; C[C@@H](CCO)CCC=C
    (C)C; CC(CCC=C(C)C)CCO    		 (3R)-3,7-dimethyloct-6-en-1-ol;
    citronellol
    31781
    ODN
    ZINC000263621003    		 18 C20 H30 O6 InChI=1S/C20H30O6/c1-9-10
    -4-5-11-18-8-26-20(25,19(
    11,14(9)22)15(10)23)16(24
    )13(18)17(2,3)7-6-12(18)2
    1/h9-13,15-16,21,23-25H,4
    -8H2,1-3H3/t9-,10+,11+,12
    +,13-,15-,16+,18-,19+,20-
    /m1/s1;
    RWELMBQGCLVKOE-ZJOCIWLNSA-N    		 C[C@@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@@]([C
    @]3([C@@H]2O)C1=O)([C@H]([C@@H]4C(CC[C@@
    H]5O)(C)C)O)O; C[CH]1[CH]2CC[CH]3[C]45CO
    [C](O)([CH](O)[CH]4C(C)(C)CC[CH]5O)[C]3(
    [CH]2O)C1=O; O=C2C(C)C4CCC3C51C(C(O)C(O)
    (OC1)C23C4O)C(CCC5O)(C)C; C[C@@H]1[C@@H]
    2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H
    ]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)C1=O;
    CC1C2CCC3C45COC(C3(C2O)C1=O)(C(C4C(CCC5
    O)(C)C)O)O    		 (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one
    31782
    ODO
    ZINC000100032746    		 1 C8 H9 N O3 InChI=1S/C8H9NO3/c1-5(9-1
    2)7-3-2-6(10)4-8(7)11/h2-
    4,10-12H,1H3/b9-5+;
    FQPRUMXSHZSJGM-WEVVVXLNSA-N    		 C\C(=N/O)c1ccc(O)cc1O; C/C(=N\O)/c1ccc(c
    c1O)O; CC(=NO)c1ccc(O)cc1O; N(/O)=C(\c1c
    cc(O)cc1O)C; CC(=NO)c1ccc(cc1O)O    		 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol
    31783
    ODP
    DB01753
    ZINC000263620886    		 3 C21 H29 N7 O18 P3 InChI=1S/C21H28N7O18P3/c2
    2-17-12-19(25-6-24-17)28(
    7-26-12)21-16(45-47(34,35
    )36)14(31)11(44-21)5-42-4
    9(39,40)46-48(37,38)41-4-
    10-13(30)15(32)20(43-10)2
    7-2-1-9(29)8(3-27)18(23)3
    3/h1-3,6-8,10-11,13-16,20
    -21,30-32H,4-5H2,(H7-,22,
    23,24,25,33,34,35,36,37,3
    8,39,40)/p+1/t8-,10+,11+,
    13+,14+,15+,16+,20+,21+/m
    0/s1;
    PIXSDSMVQQICPA-BYJCYCELSA-O    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)[N+]5=CC(C(=O)C=C5)
    C(=O)N)O)O)O)OP(=O)(O)O)N; NC(=O)[CH]1C=
    [N+](C=CC1=O)[CH]2O[CH](CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[C
    H]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O; NC(
    =O)[C@H]1C=[N+](C=CC1=O)[C@@H]2O[C@H](CO
    [P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([
    C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncn
    c45)[C@@H](O)[C@H]2O; c1nc(c2c(n1)n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)
    (O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@
    H](O4)[N+]5=CC(C(=O)C=C5)C(=O)N)O)O)O)OP
    (=O)(O)O)N    		 4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE
    31784
    ODQ    		 1 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-4-
    9-14(2)13(18)15-11-8-6-5-
    7-10(11)12(17)16(14)3/h5-
    8H,4,9H2,1-3H3,(H,15,18)/
    t14-/m1/s1;
    CNQOZARVGPMUHF-CQSZACIVSA-N    		 CCC[C]1(C)N(C)C(=O)c2ccccc2NC1=O; CCC[C@
    @]1(C)N(C)C(=O)c2ccccc2NC1=O; CCCC1(C(=O
    )Nc2ccccc2C(=O)N1C)C; CCC[C@@]1(C(=O)Nc2
    ccccc2C(=O)N1C)C    		 (3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione
    31785
    ODR
    ZINC000072114946    		 1 C15 H19 N O3 InChI=1S/C15H19NO3/c1-5-1
    8-14-7-12(10(3)17)6-13(8-
    14)15-9(2)16-19-11(15)4/h
    6-8,10,17H,5H2,1-4H3/t10-
    /m1/s1;
    AONNGYBECNOVTK-SNVBAGLBSA-N    		 CCOc1cc(cc(c1)C(C)O)c2c(noc2C)C; CCOc1cc
    (cc(c1)c2c(C)onc2C)[CH](C)O; CCOc1cc(cc(
    c1)[C@@H](C)O)c2c(noc2C)C; CCOc1cc(cc(c1
    )c2c(C)onc2C)[C@@H](C)O; n2oc(c(c1cc(OCC
    )cc(c1)C(O)C)c2C)C    		 (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol
    31786
    ODS
    DB04451    		 0 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c1-7-2
    -4-8(5-3-7)6(9)10/h2-5H2,
    1H3,(H,9,10);
    KNWWGBNAUNTSRV-UHFFFAOYSA-N    		 O=C(O)N1CCN(C)CC1; CN1CCN(CC1)C(O)=O; CN
    1CCN(CC1)C(=O)O    		 4-methylpiperazine-1-carboxylic acid
    31787
    ODT
    DB04747    		 2 C18 H30 O2 InChI=1S/C18H30O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h3-8H
    ,2,9-17H2,1H3,(H,19,20)/b
    4-3-,6-5+,8-7+;
    ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N    		 CCC=CC=CC=CCCCCCCCCCC(=O)O; O=C(O)CCCCCC
    CCC\C=C\C=C\C=C/CC; CCC=CC=CC=CCCCCCCCCC
    C(O)=O; CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O;
    CC\C=C/C=C/C=C/CCCCCCCCCC(=O)O    		 (11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID;
    11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID
    31788
    ODU    		 4 H N5 O10 Ru InChI=1S/4NO2.NO.H2O.Ru/c
    4*2-1-3;1-2;;/h;;;;;1H2;/
    q;;;;-1;;/p-1;
    YJGPUQROXYARAA-UHFFFAOYSA-M    		 N(=O)[Ru-2]([N+](=O)[O-])([N+](=O)[O-])(
    [N+](=O)[O-])([N+](=O)[O-])O; O[Ru--](N=
    O)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-]
    )=O)[N+]([O-])=O    		 tetranitro-nitroso-oxidanyl-ruthenium(2-);
    hydroxy-tetranitro-nitrosyl-ruthenate
    31789
    ODV
    ZINC000019204143    		 6 C2 H8 N O4 P InChI=1S/C2H8NO4P/c3-1-2(
    4)8(5,6)7/h2,4H,1,3H2,(H2
    ,5,6,7)/t2-/m1/s1;
    RTTXIBKRJFIBBG-UWTATZPHSA-N    		 NC[CH](O)[P](O)(O)=O; NC[C@H](O)[P](O)(O
    )=O; O=P(O)(O)C(O)CN; C([C@H](O)P(=O)(O)
    O)N; C(C(O)P(=O)(O)O)N    		 [(1R)-2-amino-1-hydroxyethyl]phosphonic acid
    31790
    ODW
    CHEMBL4757193    		 2 C8 H15 N O4 InChI=1S/C8H15NO4/c10-3-4
    -5-1-2-8(13,9-5)7(12)6(4)
    11/h4-7,9-13H,1-3H2/t4-,5
    +,6-,7-,8+/m0/s1;
    NLSPHUUFXPUPJJ-GWVFRZDISA-N    		 C1CC2(C(C(C(C1N2)CO)O)O)O; OC[CH]1[CH](O
    )[CH](O)[C]2(O)CC[CH]1N2; OC[C@@H]1[C@H]
    (O)[C@H](O)[C@]2(O)CC[C@H]1N2; C1C[C@]2(
    [C@H]([C@H]([C@H]([C@@H]1N2)CO)O)O)O    		 (1~{R},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1,2,3-triol;
    galacto-noeurostegine;
    GNS
    31791
    ODX    		 1 C19 H22 Cl N3 O2 InChI=1S/C19H22ClN3O2/c1-
    12-5-6-21-11-17(12)23-19(
    25)9-13-7-14(20)10-15(8-1
    3)22-16-3-2-4-18(16)24/h5
    -8,10-11,16,18,22,24H,2-4
    ,9H2,1H3,(H,23,25)/t16-,1
    8-/m0/s1;
    SXRYZSBUMPNSOT-WMZOPIPTSA-N    		 Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[C@H]3CCC[C@
    @H]3O)c2; O=C(Nc1cnccc1C)Cc1cc(NC2CCCC2O
    )cc(Cl)c1; Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl
    )NC3CCCC3O; Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N
    [CH]3CCC[CH]3O)c2; Cc1ccncc1NC(=O)Cc2cc(
    cc(c2)Cl)N[C@H]3CCC[C@@H]3O    		 2-(3-chloro-5-{[(1S,2S)-2-hydroxycyclopentyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide
    31792
    ODY
    CHEMBL4455953    		 2 C28 H28 F N O4 InChI=1S/C28H28FNO4/c1-18
    -24-6-3-7-25(32)28(24)34-
    27(26(18)21-4-2-5-22(31)1
    4-21)20-8-10-23(11-9-20)3
    3-13-12-30-16-19(15-29)17
    -30/h2-11,14,19,27,31-32H
    ,12-13,15-17H2,1H3/t27-/m
    0/s1;
    UEGMBSNOWSMURK-MHZLTWQESA-N    		 CC1=C([C@@H](Oc2c(O)cccc12)c3ccc(OCCN4CC
    (CF)C4)cc3)c5cccc(O)c5; CC1=C(C(Oc2c1ccc
    c2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O;
    CC1=C([CH](Oc2c(O)cccc12)c3ccc(OCCN4CC(
    CF)C4)cc3)c5cccc(O)c5; CC1=C([C@@H](Oc2c
    1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c
    5)O; C4(c1ccc(cc1)OCCN2CC(C2)CF)C(c3cc(c
    cc3)O)=C(c5c(O4)c(ccc5)O)C    		 (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
    31793
    ODZ    		 1 C14 H17 N O4 InChI=1S/C14H17NO4/c1-10(
    17)8-14(2,9-16)15-13(19)7
    -11-3-5-12(18)6-4-11/h3-6
    ,9,17-18H,1,7-8H2,2H3,(H,
    15,19)/t14-/m0/s1;
    RSUSHGHDXWZFTH-AWEZNQCLSA-N    		 C[C](CC(O)=C)(NC(=O)Cc1ccc(O)cc1)C=O; C[
    C@@](CC(O)=C)(NC(=O)Cc1ccc(O)cc1)C=O; C[
    C@](CC(=C)O)(C=O)NC(=O)Cc1ccc(cc1)O; CC(
    CC(=C)O)(C=O)NC(=O)Cc1ccc(cc1)O    		 2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide
    31794
    OE0    		 8 C20 H19 N O6 S InChI=1S/C20H19NO6S/c22-1
    7-7-5-15(10-19(17)24)9-13
    -1-3-14(4-2-13)12-21-28(2
    6,27)16-6-8-18(23)20(25)1
    1-16/h1-8,10-11,21-25H,9,
    12H2;
    WNFFMCJBFDREPV-UHFFFAOYSA-N    		 Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c
    3)cc2)cc1O; c1cc(ccc1Cc2ccc(c(c2)O)O)CNS
    (=O)(=O)c3ccc(c(c3)O)O; Oc1ccc(cc1O)S(=O
    )(=O)NCc1ccc(Cc2ccc(O)c(O)c2)cc1    		 N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide
    31795
    OE1
    ZINC000003911250    		 1 C19 H23 N3 O2 S InChI=1S/C19H23N3O2S/c1-3
    -12-22(13-4-2)25(23,24)16
    -10-11-17-18(14-16)21-19(
    20-17)15-8-6-5-7-9-15/h5-
    11,14H,3-4,12-13H2,1-2H3,
    (H,20,21);
    PFITZESRTBQCHT-UHFFFAOYSA-N    		 CCCN(CCC)[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3
    ccccc3; CCCN(CCC)S(=O)(=O)c1ccc2c(c1)nc(
    [nH]2)c3ccccc3    		 2-phenyl-N,N-dipropyl-1H-benzimidazole-5-sulfonamide
    31796
    OE2
    CHEMBL3586274
    ZINC000014681576    		 6 C11 H14 Br N3 O5 S InChI=1S/C11H14BrN3O5S/c1
    2-8-5-7(1-2-10(8)16)6-9(1
    5-18)11(17)14-3-4-21(13,1
    9)20/h1-2,5,16,18H,3-4,6H
    2,(H,14,17)(H2,13,19,20)/
    b15-9+;
    LZIKVOPNIDEBQJ-OQLLNIDSSA-N    		 N[S](=O)(=O)CCNC(=O)\C(Cc1ccc(O)c(Br)c1)
    =N\O; c1cc(c(cc1CC(=NO)C(=O)NCCS(=O)(=O)
    N)Br)O; c1cc(c(cc1C/C(=N\O)/C(=O)NCCS(=O
    )(=O)N)Br)O; N[S](=O)(=O)CCNC(=O)C(Cc1cc
    c(O)c(Br)c1)=NO    		 PSAMMAPLIN C
    31797
    OE3    		 2 C19 H20 N2 O3 S InChI=1S/C19H20N2O3S/c1-3
    -21-18-10-9-15(12-17(18)1
    4(2)11-19(21)22)13-20-25(
    23,24)16-7-5-4-6-8-16/h4-
    12,20H,3,13H2,1-2H3;
    ZRTFSGAREQNMFJ-UHFFFAOYSA-N    		 CCN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc
    3)ccc12; CCN1c2ccc(cc2C(=CC1=O)C)CNS(=O)
    (=O)c3ccccc3    		 ~{N}-[(1-ethyl-4-methyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide
    31798
    OE4
    CHEMBL4546918    		 4 C24 H20 N4 O3 InChI=1S/C24H20N4O3/c29-2
    2-20-5-1-2-6-21(20)23(30)
    28(22)13-16-7-9-19(10-8-1
    6)26-24(31)27-14-18(15-27
    )17-4-3-11-25-12-17/h1-12
    ,18H,13-15H2,(H,26,31);
    BXJQNJNBPGVHBT-UHFFFAOYSA-N    		 c1cncc(c1)C5CN(C(Nc2ccc(cc2)CN3C(c4c(C3=
    O)cccc4)=O)=O)C5; c1ccc2c(c1)C(=O)N(C2=O
    )Cc3ccc(cc3)NC(=O)N4CC(C4)c5cccnc5; O=C(
    Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N4CC(C4)
    c5cccnc5    		 N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
    31799
    OE5
    CHEMBL4441119    		 1 C32 H33 N7 O2 InChI=1S/C32H33N7O2/c1-21
    -10-16-25(17-11-21)38-28(
    18-27(37-38)32(2,3)4)36-3
    0(40)23-14-12-22(13-15-23
    )19-34-31(41)26-20-35-39(
    29(26)33)24-8-6-5-7-9-24/
    h5-18,20H,19,33H2,1-4H3,(
    H,34,41)(H,36,40);
    QFGZYEFHTBOJHO-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)c3cc
    c(cc3)CNC(=O)c4cnn(c4N)c5ccccc5; Cc1ccc(
    cc1)n2nc(cc2NC(=O)c3ccc(CNC(=O)c4cnn(c4N
    )c5ccccc5)cc3)C(C)(C)C    		 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide;
    MCP-81
    31800
    OE6    		 2 C14 H11 Cl N4 O InChI=1S/C14H11ClN4O/c15-
    11-5-3-4-10(8-11)9-14(20)
    17-19-13-7-2-1-6-12(13)16
    -18-19/h1-8H,9H2,(H,17,20
    );
    OYXJREXTFZDGLT-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2NC(=O)Cc3cccc(c3)Cl; Clc1
    cccc(CC(=O)Nn2nnc3ccccc23)c1; Clc1cccc(c
    1)CC(=O)Nn1nnc2ccccc21    		 N-(1H-benzotriazol-1-yl)-2-(3-chlorophenyl)acetamide
    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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