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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
    11401
    998
    CHEMBL1230662
    DB02628
    ZINC000003960063    		 1 C25 H38 N4 O3 InChI=1S/C25H38N4O3/c1-16
    (26-5)22(30)28-21(25(2,3)
    4)24(32)29-15-9-14-20(29)
    23(31)27-19-13-8-11-17-10
    -6-7-12-18(17)19/h6-7,10,
    12,16,19-21,26H,8-9,11,13
    -15H2,1-5H3,(H,27,31)(H,2
    8,30)/t16-,19+,20-,21+/m0
    /s1;
    JUJIMRZGUBTJRV-NASSWSRMSA-N    		 CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3c2cc
    cc3)C(C)(C)C)NC; C[C@@H](C(=O)N[C@H](C(=
    O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)C
    (C)(C)C)NC; CN[C@@H](C)C(=O)N[C@H](C(=O)
    N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C
    )(C)C; CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH
    ]1C(=O)N[CH]2CCCc3ccccc23)C(C)(C)C; O=C(
    NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C)
    C(C)(C)C)CCC3    		 N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE;
    1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE
    11402
    999
    CHEMBL568192
    ZINC000003875091    		 4 C4 H7 N O5 InChI=1S/C4H7NO5/c5-1(3(7
    )8)2(6)4(9)10/h1-2,6H,5H2
    ,(H,7,8)(H,9,10)/t1-,2+/m
    1/s1;
    YYLQUHNPNCGKJQ-NCGGTJAESA-N    		 O=C(O)C(O)C(C(=O)O)N; N[C@H]([C@H](O)C(O
    )=O)C(O)=O; C(C(C(=O)O)O)(C(=O)O)N; [C@@
    H]([C@@H](C(=O)O)O)(C(=O)O)N; N[CH]([CH]
    (O)C(O)=O)C(O)=O    		 (3S)-3-hydroxy-D-aspartic acid
    11403
    99A
    ZINC000118865863    		 2 C30 H33 N5 O3 InChI=1S/C30H33N5O3/c1-18
    -13-26(19(2)12-25(18)28(3
    1)36)30(38)34-22-14-23-9-
    10-24(15-22)35(23)27-11-8
    -21(17-32-27)29(37)33-16-
    20-6-4-3-5-7-20/h3-8,11-1
    3,17,22-24H,9-10,14-16H2,
    1-2H3,(H2,31,36)(H,33,37)
    (H,34,38)/t22-,23+,24-;
    CHQGBLRVADDSPY-BKFWDETESA-N    		 O=C(N)c1c(cc(c(c1)C)C(=O)NC5CC4N(c3ncc(C
    (=O)NCc2ccccc2)cc3)C(CC4)C5)C; Cc1cc(c(c
    c1C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)NCc
    5ccccc5)C)C(=O)N; Cc1cc(c(cc1C(=O)NC2C[C
    @H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccc
    cc5)C)C(=O)N; Cc1cc(c(C)cc1C(N)=O)C(=O)N
    C2C[CH]3CC[CH](C2)N3c4ccc(cn4)C(=O)NCc5c
    cccc5; Cc1cc(c(C)cc1C(N)=O)C(=O)NC2C[C@H
    ]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc
    5    		 N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide
    11404
    99B
    CHEMBL4297451
    DB12981
    ZINC000118868440    		 2 C29 H37 N5 O3 InChI=1S/C29H37N5O3/c1-4-
    17(3)32-25-14-23(16(2)11-
    24(25)28(30)36)29(37)33-2
    0-12-21-8-9-22(13-20)34(2
    1)26-10-7-19(15-31-26)27(
    35)18-5-6-18/h7,10-11,14-
    15,17-18,20-22,32H,4-6,8-
    9,12-13H2,1-3H3,(H2,30,36
    )(H,33,37)/t17-,20-,21+,2
    2-/m1/s1;
    LHGWWAFKVCIILM-HLRQEUIKSA-N    		 CC[C@@H](C)Nc1cc(c(cc1C(=O)N)C)C(=O)NC2C
    [C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)C5CC5
    ; O=C(N)c1c(NC(C)CC)cc(c(c1)C)C(=O)NC5CC
    4N(c3ncc(C(=O)C2CC2)cc3)C(CC4)C5; CCC(C)
    Nc1cc(c(cc1C(=O)N)C)C(=O)NC2CC3CCC(C2)N3
    c4ccc(cn4)C(=O)C5CC5; CC[CH](C)Nc1cc(c(C
    )cc1C(N)=O)C(=O)NC2C[CH]3CC[CH](C2)N3c4c
    cc(cn4)C(=O)C5CC5; CC[C@@H](C)Nc1cc(c(C)
    cc1C(N)=O)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c
    4ccc(cn4)C(=O)C5CC5    		 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide
    11405
    99C    		 5 C12 H18 O8 P2 InChI=1S/C12H18O8P2/c1-10
    -2-4-11(5-3-10)8-12(9-13)
    6-7-19-22(17,18)20-21(14,
    15)16/h2-6,13H,7-9H2,1H3,
    (H,17,18)(H2,14,15,16)/b1
    2-6+;
    UZMNPEQMXYMHTH-WUXMJOGZSA-N    		 Cc1ccc(cc1)CC(=CCOP(=O)(O)OP(=O)(O)O)CO;
    Cc1ccc(cc1)C/C(=C\COP(=O)(O)OP(=O)(O)O)
    /CO; OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O
    )(O)=O; Cc1ccc(CC(CO)=CCO[P](O)(=O)O[P](
    O)(O)=O)cc1; Cc1ccc(CC(\CO)=C/CO[P](O)(=
    O)O[P](O)(O)=O)cc1    		 (2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
    11406
    99E
    CHEMBL4741587    		 3 C21 H22 N2 O4 InChI=1S/C21H22N2O4/c1-4-
    14-18(12(3)24)11(2)23-20(
    14)21(27)22-10-15-16(25)9
    -8-13-6-5-7-17(26)19(13)1
    5/h5-9,23,25-26H,4,10H2,1
    -3H3,(H,22,27);
    KCGVENSOXCWCNF-UHFFFAOYSA-N    		 CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3
    cccc(O)c23; CCc1c(c([nH]c1C(=O)NCc2c(ccc
    3c2c(ccc3)O)O)C)C(=O)C    		 ~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
    11407
    99I    		 1 C34 H39 F2 N5 O4 InChI=1S/C34H39F2N5O4/c35
    -27-16-31(37-18-27)33(43)
    39-28-17-29(41(21-28)34(4
    4)25-8-9-25)19-38-32(42)2
    6-10-7-24(30(36)15-26)6-5
    -22-1-3-23(4-2-22)20-40-1
    1-13-45-14-12-40/h1-4,7,1
    0,15,25,27-29,31,37H,8-9,
    11-14,16-21H2,(H,38,42)(H
    ,39,43)/t27-,28+,29+,31-/
    m0/s1;
    DQSZFVONXSACDZ-MLSIGSLTSA-N    		 c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3F)C(=O)NC
    [C@H]4C[C@H](CN4C(=O)C5CC5)NC(=O)[C@@H]6
    C[C@@H](CN6)F; c1cc(ccc1CN2CCOCC2)C#Cc3c
    cc(cc3F)C(=O)NCC4CC(CN4C(=O)C5CC5)NC(=O)
    C6CC(CN6)F; F[CH]1CN[CH](C1)C(=O)N[CH]2C
    [CH](CNC(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4
    )c(F)c3)N(C2)C(=O)C6CC6; F[C@@H]1CN[C@@H
    ](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3ccc(C#
    Cc4ccc(CN5CCOCC5)cc4)c(F)c3)N(C2)C(=O)C6
    CC6    		 (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((3-fluoro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide;
    (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[3-fluoranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
    11408
    99J    		 1 C26 H27 F3 N8 O2 InChI=1S/C26H27F3N8O2/c1-
    3-11-36-24(39)19-16-30-25
    (31-17-7-9-18(10-8-17)35-
    14-12-34(2)13-15-35)33-23
    (19)37(36)21-6-4-5-20(32-
    21)22(38)26(27,28)29/h3-1
    0,16,22,38H,1,11-15H2,2H3
    ,(H,30,31,33)/t22-/m0/s1;
    DQUHCAHRQQRKGR-QFIPXVFZSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=
    O)CC=C)c5cccc(n5)C(C(F)(F)F)O; CN1CCN(CC
    1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5
    cccc(n5)[C@@H](C(F)(F)F)O; CN1CCN(CC1)c2
    ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[C@H]
    (O)C(F)(F)F)c4n3)cc2; c5c(Nc2ncc1C(=O)N(
    C\C=C)N(c1n2)c3nc(ccc3)C(O)C(F)(F)F)ccc(
    N4CCN(C)CC4)c5; CN1CCN(CC1)c2ccc(Nc3ncc4
    C(=O)N(CC=C)N(c5cccc(n5)[CH](O)C(F)(F)F)
    c4n3)cc2    		 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one;
    RAC-IV-016
    11409
    99K    		 2 C11 H6 Cl F3 N4 O2 InChI=1S/C11H6ClF3N4O2/c1
    2-7-4-6(11(13,14)15)5-17-
    9(7)18-10-8(19(20)21)2-1-
    3-16-10/h1-5H,(H,16,17,18
    );
    OPIRLHGQOCBRTR-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccnc1Nc2ncc(cc2Cl)C(F)(F)
    F; c1cc(c(nc1)Nc2c(cc(cn2)C(F)(F)F)Cl)[N
    +](=O)[O-]    		 3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine
    11410
    99L
    CHEMBL4167407    		 1 C18 H20 N2 O4 S InChI=1S/C18H20N2O4S/c1-2
    -20-15-8-9-16(13-6-3-7-14
    (17(13)15)18(20)22)25(23,
    24)19-10-4-5-12(21)11-19/
    h3,6-9,12,21H,2,4-5,10-11
    H2,1H3/t12-/m1/s1;
    CRDLMFHMOZIJOB-GFCCVEGCSA-N    		 CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC
    C(C4)O; CCN1C(=O)c2cccc3c(ccc1c23)[S](=O
    )(=O)N4CCC[C@@H](O)C4; CCN1c2ccc(c3c2c(c
    cc3)C1=O)S(=O)(=O)N4CCC[C@H](C4)O; CCN1C
    (=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH
    ](O)C4    		 1-ethyl-6-[(3R)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
    11411
    99M    		 1 C26 H29 N7 O3 InChI=1S/C26H29N7O3/c1-4-
    12-32-24(34)20-17-27-25(2
    8-18-8-10-19(11-9-18)31-1
    3-15-36-16-14-31)30-23(20
    )33(32)22-7-5-6-21(29-22)
    26(2,3)35/h4-11,17,35H,1,
    12-16H2,2-3H3,(H,27,28,30
    );
    TVOBVNNUECNRHY-UHFFFAOYSA-N    		 CC(C)(O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc
    4ccc(cc4)N5CCOCC5)nc23; CC(C)(c1cccc(n1)
    N2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)C(=O)N2
    CC=C)O; c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)N
    c4ccc(cc4)N5CCOCC5)C\C=C)C(C)(O)C    		 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo [3,4-d]pyrimidin-3-one;
    RAC-IV-050
    11412
    99N    		 2 C37 H56 N2 O7 S InChI=1S/C37H56N2O7S/c1-2
    6(4-13-35(40)38-25-27-5-8
    -29(9-6-27)45-23-20-39-18
    -21-44-22-19-39)32-11-12-
    33-31-10-7-28-24-30(46-47
    (41,42)43)14-16-36(28,2)3
    4(31)15-17-37(32,33)3/h5-
    9,26,30-34H,4,10-25H2,1-3
    H3,(H,38,40)(H,41,42,43)/
    t26-,30+,31+,32-,33+,34+,
    36+,37-/m1/s1;
    YYAVRELUMNJNKQ-RMCWQMHZSA-N    		 CC(CCC(=O)NCc1ccc(cc1)OCCN2CCOCC2)C3CCC4
    C3(CCC5C4CC=C6C5(CCC(C6)OS(=O)(=O)O)C)C;
    C[C@H](CCC(=O)NCc1ccc(cc1)OCCN2CCOCC2)[
    C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6
    [C@@]5(CC[C@@H](C6)OS(=O)(=O)O)C)C; C[CH
    ](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[CH]3CC
    [CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]
    34C)O[S](O)(=O)=O; C[C@H](CCC(=O)NCc1ccc
    (OCCN2CCOCC2)cc1)[C@H]3CC[C@H]4[C@@H]5CC
    =C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[S]
    (O)(=O)=O
    11413
    99O
    CHEMBL4165206    		 1 C18 H20 N2 O4 S InChI=1S/C18H20N2O4S/c1-2
    -20-15-8-9-16(13-6-3-7-14
    (17(13)15)18(20)22)25(23,
    24)19-10-4-5-12(21)11-19/
    h3,6-9,12,21H,2,4-5,10-11
    H2,1H3/t12-/m0/s1;
    CRDLMFHMOZIJOB-LBPRGKRZSA-N    		 CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC
    C(C4)O; CCN1C(=O)c2cccc3c(ccc1c23)[S](=O
    )(=O)N4CCC[C@H](O)C4; CCN1C(=O)c2cccc3c(
    ccc1c23)[S](=O)(=O)N4CCC[CH](O)C4; CCN1c
    2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H
    ](C4)O    		 1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
    11414
    99P
    ZINC000070077402    		 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c21-1
    7(12-15-6-2-1-3-7-15)20(2
    6)24-11-5-9-18(24)19(25)2
    3-14-16-8-4-10-22-13-16/h
    1-4,6-8,10,13,17-18H,5,9,
    11-12,14,21H2,(H,23,25)/t
    17-,18+/m1/s1;
    KNPSDIKTQZBRCN-MSOLQXFVSA-N    		 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC
    c3cccnc3; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)
    NCc3cccnc3)N; c1ccc(cc1)C[C@H](C(=O)N2CC
    C[C@H]2C(=O)NCc3cccnc3)N; O=C(NCc1cccnc1
    )C3N(C(=O)C(N)Cc2ccccc2)CCC3; N[CH](Cc1c
    cccc1)C(=O)N2CCC[CH]2C(=O)NCc3cccnc3    		 D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide
    11415
    99R
    CHEMBL4168627    		 1 C18 H21 N3 O3 S InChI=1S/C18H21N3O3S/c1-2
    -21-15-8-9-16(13-6-3-7-14
    (17(13)15)18(21)22)25(23,
    24)20-10-4-5-12(19)11-20/
    h3,6-9,12H,2,4-5,10-11,19
    H2,1H3/t12-/m0/s1;
    FVVCJWPWULZKFU-LBPRGKRZSA-N    		 CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC
    [C@@H](C4)N; CCN1C(=O)c2cccc3c(ccc1c23)[
    S](=O)(=O)N4CCC[CH](N)C4; CCN1C(=O)c2ccc
    c3c(ccc1c23)[S](=O)(=O)N4CCC[C@H](N)C4;
    CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC
    C(C4)N    		 6-[(3S)-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one
    11416
    99S
    ZINC000263620321    		 5 C24 H21 N5 O3 S InChI=1S/C24H21N5O3S/c1-1
    2(2)24(17(11-26)21(27)32-
    22-20(24)13(3)28-29-22)16
    -8-14(10-25)7-15(9-16)18-
    5-6-19(33-18)23(30)31-4/h
    5-9,12H,27H2,1-4H3,(H,28,
    29)/t24-/m0/s1;
    CTJJXDPGSNOYMV-DEOSSOPVSA-N    		 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(
    s4)C(=O)OC)C#N)C(C)C)C#N)N; COC(=O)c1sc(
    cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH
    ]c(C)c34)C#N)C#N; N#CC2=C(Oc1nnc(c1C2(c4
    cc(C#N)cc(c3sc(C(=O)OC)cc3)c4)C(C)C)C)N;
    Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c
    4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N; COC(=O)
    c1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)
    Oc4n[nH]c(C)c34)C#N)C#N    		 methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate
    11417
    99T
    ZINC000003927904    		 6 C13 H21 N3 O8 S InChI=1S/C13H21N3O8S/c14-
    7(13(23)24)1-2-9(17)16-8(
    6-25-4-3-10(18)19)12(22)1
    5-5-11(20)21/h7-8H,1-6,14
    H2,(H,15,22)(H,16,17)(H,1
    8,19)(H,20,21)(H,23,24)/t
    7-,8-/m0/s1;
    ILLXYSCGSHMUFK-YUMQZZPRSA-N    		 C(CC(=O)N[C@@H](CSCCC(=O)O)C(=O)NCC(=O)O
    )[C@@H](C(=O)O)N; N[CH](CCC(=O)N[CH](CSC
    CC(O)=O)C(=O)NCC(O)=O)C(O)=O; N[C@@H](CC
    C(=O)N[C@@H](CSCCC(O)=O)C(=O)NCC(O)=O)C(
    O)=O; C(CC(=O)NC(CSCCC(=O)O)C(=O)NCC(=O)
    O)C(C(=O)O)N; O=C(NC(C(=O)NCC(=O)O)CSCCC
    (=O)O)CCC(C(=O)O)N    		 L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine;
    S-(propanoic acid)glutathione
    11418
    99U
    CHEMBL4073350
    ZINC000000276133    		 1 C17 H18 N2 O3 S InChI=1S/C17H18N2O3S/c1-2
    -19-14-8-9-15(23(21,22)18
    -10-3-4-11-18)12-6-5-7-13
    (16(12)14)17(19)20/h5-9H,
    2-4,10-11H2,1H3;
    HTONIJRZZRKKQF-UHFFFAOYSA-N    		 CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC
    C4; CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O
    )N4CCCC4    		 1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one
    11419
    99V    		 1 C27 H31 F N8 O2 InChI=1S/C27H31FN8O2/c1-5
    -11-35-25(37)19-17-29-26(
    32-24(19)36(35)23-8-6-7-2
    2(31-23)27(2,3)38)30-18-9
    -10-21(20(28)16-18)34-14-
    12-33(4)13-15-34/h5-10,16
    -17,38H,1,11-15H2,2-4H3,(
    H,29,30,32);
    LAMATIDTONUKGC-UHFFFAOYSA-N    		 c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4cc(F)c
    (cc4)N5CCN(C)CC5)C\C=C)C(O)(C)C; CN1CCN(
    CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5
    )C(C)(C)O)c4n3)cc2F; CC(C)(c1cccc(n1)N2c
    3c(cnc(n3)Nc4ccc(c(c4)F)N5CCN(CC5)C)C(=O
    )N2CC=C)O    		 6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
    11420
    99W    		 4 C21 H28 F3 N5 O3 InChI=1S/C21H28F3N5O3/c1-
    11(2)5-17(21(32)28-14(9-2
    5)6-12-3-4-26-20(12)31)29
    -18(30)10-27-19-15(23)7-1
    3(22)8-16(19)24/h7-9,11-1
    2,14,17,25,27H,3-6,10H2,1
    -2H3,(H,26,31)(H,28,32)(H
    ,29,30)/b25-9-/t12-,14-,1
    7-/m0/s1;
    ZQILDLPZFYNMME-OGBZPUTOSA-N    		 [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H
    ](CC(C)C)NC(=O)CNc2c(cc(cc2F)F)F; Fc1cc(
    F)cc(F)c1NCC(=O)NC(CC(C)C)C(=O)NC(CC1CCN
    C1=O)C=N; CC(C)C[CH](NC(=O)CNc1c(F)cc(F)
    cc1F)C(=O)N[CH](C[CH]2CCNC2=O)C=N; CC(C)
    CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)CNc2c(cc
    (cc2F)F)F; CC(C)C[C@H](NC(=O)CNc1c(F)cc(
    F)cc1F)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N    		 (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide;
    N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    11421
    99X
    CHEMBL4168104    		 1 C18 H20 N2 O4 S InChI=1S/C18H20N2O4S/c1-2
    -19-15-8-9-16(13-6-3-7-14
    (17(13)15)18(19)22)25(23,
    24)20-10-4-5-12(20)11-21/
    h3,6-9,12,21H,2,4-5,10-11
    H2,1H3/t12-/m1/s1;
    LBIMQKNDHURLPV-GFCCVEGCSA-N    		 CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC
    C4CO; CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(
    =O)N4CCC[CH]4CO; CCN1C(=O)c2cccc3c(ccc1c
    23)[S](=O)(=O)N4CCC[C@@H]4CO; CCN1c2ccc(
    c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H]4CO    		 1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one
    11422
    99Y
    ZINC000004202287    		 0 C10 H11 N O4 InChI=1S/C10H11NO4/c11-8(
    10(14)15)5-6-1-3-7(4-2-6)
    9(12)13/h1-4,8H,5,11H2,(H
    ,12,13)(H,14,15)/t8-/m1/s
    1;
    YXDGRBPZVQPESQ-MRVPVSSYSA-N    		 c1cc(ccc1CC(C(=O)O)N)C(=O)O; N[CH](Cc1cc
    c(cc1)C(O)=O)C(O)=O; N[C@H](Cc1ccc(cc1)C
    (O)=O)C(O)=O; c1cc(ccc1C[C@H](C(=O)O)N)C
    (=O)O; C(N)(Cc1ccc(C(=O)O)cc1)C(=O)O    		 4-carboxy-D-phenylalanine
    11423
    99Z
    CHEMBL2377814
    ZINC000095921159    		 1 C17 H16 N4 O3 S2 InChI=1S/C17H16N4O3S2/c1-
    10-4-2-3-5-13(10)14(22)15
    -16(18)21-17(25-15)20-11-
    6-8-12(9-7-11)26(19,23)24
    /h2-9H,18H2,1H3,(H,20,21)
    (H2,19,23,24);
    MVVLOKWZBCMJJG-UHFFFAOYSA-N    		 Cc1ccccc1C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O)
    =O)nc2N; Cc1ccccc1C(=O)c2c(nc(s2)Nc3ccc(
    cc3)S(=O)(=O)N)N; O=S(=O)(N)c3ccc(Nc1nc(
    c(s1)C(=O)c2ccccc2C)N)cc3    		 4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    11424
    9A0
    CHEMBL4279420    		 2 C26 H28 N2 O4 S InChI=1S/C26H28N2O4S/c1-4
    -33(31,32)23-16-10-19(11-
    17-23)18-24(29)27-22-14-1
    2-20(13-15-22)26(2,3)25(3
    0)28-21-8-6-5-7-9-21/h5-1
    7H,4,18H2,1-3H3,(H,27,29)
    (H,28,30);
    QECSHZAJHGHAOA-UHFFFAOYSA-N    		 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)C(
    C)(C)C(=O)Nc3ccccc3; C(C(=O)Nc2ccc(C(C(=
    O)Nc1ccccc1)(C)C)cc2)c3ccc(cc3)S(=O)(CC)
    =O; CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)
    C(C)(C)C(=O)Nc3ccccc3)cc1    		 2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
    11425
    9A1    		 1 C27 H29 F N4 O3 S InChI=1S/C27H29FN4O3S/c28
    -19-12-23(29-14-19)25(33)
    31-20-13-21(32(16-20)27(3
    5)18-7-8-18)15-30-26(34)2
    4-11-10-22(36-24)9-6-17-4
    -2-1-3-5-17/h1-5,10-11,18
    -21,23,29H,7-8,12-16H2,(H
    ,30,34)(H,31,33)/t19-,20+
    ,21+,23-/m0/s1;
    ZFFWZIADZMCJNF-GNXKAVGDSA-N    		 F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@H](
    CNC(=O)c3sc(cc3)C#Cc4ccccc4)N(C2)C(=O)C5
    CC5; c1ccc(cc1)C#Cc2ccc(s2)C(=O)NC[C@H]3
    C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@@H
    ](CN5)F; c1ccc(cc1)C#Cc2ccc(s2)C(=O)NCC3
    CC(CN3C(=O)C4CC4)NC(=O)C5CC(CN5)F; F[CH]
    1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3sc(
    cc3)C#Cc4ccccc4)N(C2)C(=O)C5CC5    		 (4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((5-(phenylethynyl)thiophene-2-carboxamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide;
    (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[5-(2-phenylethynyl)thiophen-2-yl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
    11426
    9A2    		 27 C28 H35 F3 N4 O3 InChI=1S/C28H35F3N4O3/c1-
    4-18(2)25-26(37)34(19(3)2
    1-12-7-10-20-9-5-6-11-22(
    20)21)17-23-33(16-13-24(3
    6)35(23)25)27(38)32-15-8-
    14-28(29,30)31/h5-7,9-12,
    18-19,23,25H,4,8,13-17H2,
    1-3H3,(H,32,38)/t18-,19+,
    23-,25+/m1/s1;
    BAZGDIOJCKGDHH-UXELZNRMSA-N    		 CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC(
    F)(F)F)C(C)c3cccc4c3cccc4; CC[C@@H](C)[C
    @H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCCCC(
    F)(F)F)[C@@H](C)c3cccc4c3cccc4; CC[CH](C
    )[CH]1N2[CH](CN([CH](C)c3cccc4ccccc34)C1
    =O)N(CCC2=O)C(=O)NCCCC(F)(F)F; CC[C@@H](
    C)[C@@H]1N2[C@H](CN([C@@H](C)c3cccc4cccc
    c34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F    		 (6S,9aS)-6-[(2R)-butan-2-yl]-8-[(1S)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
    11427
    9A3    		 16 C27 H20 F3 N3 O4 InChI=1S/C27H20F3N3O4/c28
    -27(29,30)20-10-6-18(7-11
    -20)15-26(37-36)25(35)33-
    16-23(19-8-12-21(34)13-9-
    19)31-22(24(33)32-26)14-1
    7-4-2-1-3-5-17/h1-13,16,3
    4,36H,14-15H2/t26-/m0/s1;
    ISIFAODRJRHDGD-SANMLTNESA-N    		 c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(
    cc4)C(F)(F)F)OO)c5ccc(cc5)O; OO[C@]1(Cc2
    ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4
    )c5ccc(O)cc5)C1=O; c5(CC=2C1=NC(C(N1C=C(
    N=2)c3ccc(cc3)O)=O)(OO)Cc4ccc(cc4)C(F)(F
    )F)ccccc5; c1ccc(cc1)CC2=NC(=CN3C2=N[C@@
    ](C3=O)(Cc4ccc(cc4)C(F)(F)F)OO)c5ccc(cc5
    )O; OO[C]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C
    (N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O    		 (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one
    11428
    9A4
    CHEMBL116709
    ZINC000012358664    		 1 C4 H8 O InChI=1S/C4H8O/c1-2-3-4-5
    /h2-3,5H,4H2,1H3/b3-2-;
    WCASXYBKJHWFMY-IHWYPQMZSA-N    		 C\C=C/CO; CC=CCO; OC[C@H]=CC; C/C=C\CO (2Z)-but-2-en-1-ol
    11429
    9A5
    CHEMBL4596071    		 2 C30 H36 Cl N5 O InChI=1S/C30H36ClN5O/c31-
    21-13-14-24-28(18-21)36-2
    7-12-6-4-10-23(27)29(24)3
    3-15-7-1-2-8-16-34-30(37)
    25(32)17-20-19-35-26-11-5
    -3-9-22(20)26/h3,5,9,11,1
    3-14,18-19,25,35H,1-2,4,6
    -8,10,12,15-17,32H2,(H,33
    ,36)(H,34,37)/t25-/m0/s1;
    MSZVAOQNSCIOAB-VWLOTQADSA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NCCCCCC
    Nc3c4ccc(cc4nc5c3CCCC5)Cl)N; N[CH](Cc1c[
    nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5c
    c(Cl)ccc35; N[C@@H](Cc1c[nH]c2ccccc12)C(
    =O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35; c1c
    cc2c(c1)c(c[nH]2)CC(C(=O)NCCCCCCNc3c4ccc
    (cc4nc5c3CCCC5)Cl)N    		 (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
    11430
    9A6    		 1 C25 H27 N7 InChI=1S/C25H27N7/c1-18-1
    6-24(30-29-18)28-25-21-10
    -9-20(32-14-12-31(2)13-15
    -32)17-22(21)26-23(27-25)
    11-8-19-6-4-3-5-7-19/h3-1
    1,16-17H,12-15H2,1-2H3,(H
    2,26,27,28,29,30)/b11-8+;
    DKCSQCAVMRLWQW-DHZHZOJOSA-N    		 CN1CCN(CC1)c3cc4nc([C@H]=Cc2ccccc2)nc(c4
    cc3)Nc5cc(nn5)C; CN1CCN(CC1)c2ccc3c(Nc4c
    c(C)[nH]n4)nc(/C=C/c5ccccc5)nc3c2; Cc1cc
    (n[nH]1)Nc2c3ccc(cc3nc(n2)/C=C/c4ccccc4)
    N5CCN(CC5)C; CN1CCN(CC1)c2ccc3c(Nc4cc(C)
    [nH]n4)nc(C=Cc5ccccc5)nc3c2; Cc1cc(n[nH]
    1)Nc2c3ccc(cc3nc(n2)C=Cc4ccccc4)N5CCN(CC
    5)C    		 7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-amine
    11431
    9A7
    CHEMBL118459
    ZINC000001758744    		 3 C4 H8 O InChI=1S/C4H8O/c1-2-3-4-5
    /h2-3,5H,4H2,1H3/b3-2+;
    WCASXYBKJHWFMY-NSCUHMNNSA-N    		 CC=CCO; C\C=C\CO; OC[C@H]=[C@H]C; C/C=C/
    CO    		 (2E)-but-2-en-1-ol
    11432
    9A8    		 2 C17 H16 N2 O2 InChI=1S/C17H16N2O2/c1-11
    (2)21-13-9-7-12(8-10-13)1
    6-18-15-6-4-3-5-14(15)17(
    20)19-16/h3-11H,1-2H3,(H,
    18,19,20);
    COESBKQDPONYFC-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one
    11433
    9A9    		 1 C14 H21 N3 O3 InChI=1S/C14H21N3O3/c1-17
    (10-5-8-13(18)16-20)11-9-
    15-14(19)12-6-3-2-4-7-12/
    h2-4,6-7,20H,5,8-11H2,1H3
    ,(H,15,19)(H,16,18);
    WOJAVXMANLPPBT-UHFFFAOYSA-N    		 CN(CCCC(=O)NO)CCNC(=O)c1ccccc1; O=C(NCCN
    (C)CCCC(=O)NO)c1ccccc1    		 N-(2-{[4-(hydroxyamino)-4-oxobutyl](methyl)amino}ethyl)benzamide
    11434
    9AA
    CHEMBL4061548    		 1 C12 H14 N2 O4 S InChI=1S/C12H14N2O4S/c1-1
    7-8-4-3-7(9(5-8)18-2)6-12
    (16)10(15)13-11(19)14-12/
    h3-5,16H,6H2,1-2H3,(H2,13
    ,14,15,19)/t12-/m0/s1;
    HCADMEQVRWTPEA-LBPRGKRZSA-N    		 COc1ccc(c(c1)OC)CC2(C(=O)NC(=S)N2)O; COc
    1ccc(C[C]2(O)NC(=S)NC2=O)c(OC)c1; COc1cc
    c(C[C@@]2(O)NC(=S)NC2=O)c(OC)c1; COc1ccc
    (c(c1)OC)C[C@@]2(C(=O)NC(=S)N2)O; c1cc(c
    c(c1CC2(C(NC(=S)N2)=O)O)OC)OC    		 (5S)-5-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-2-sulfanylideneimidazolidin-4-one
    11435
    9AB    		 1 C15 H16 Br4 N2 O2 InChI=1S/C15H16Br4N2O2/c1
    6-10-11(17)13(19)15-14(12
    (10)18)20-8-21(15)7-5-3-1
    -2-4-6-9(22)23/h8H,1-7H2,
    (H,22,23);
    OTAXRRBXSSWBKI-UHFFFAOYSA-N    		 OC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c
    12; c1nc2c(n1CCCCCCCC(=O)O)c(c(c(c2Br)Br
    )Br)Br    		 8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid
    11436
    9AC
    ZINC000004100749    		 0 C14 H9 N O2 InChI=1S/C14H9NO2/c16-14(
    17)13-9-5-1-3-7-11(9)15-1
    2-8-4-2-6-10(12)13/h1-8H,
    (H,16,17);
    IYRYQBAAHMBIFT-UHFFFAOYSA-N    		 OC(=O)c1c2ccccc2nc3ccccc13; c1ccc2c(c1)c
    (c3ccccc3n2)C(=O)O; O=Cc1c3c(nc2c1cccc2)
    cccc3    		 9-ACRIDINECARBONYL;
    9-ACRIDINOYL
    11437
    9AD
    CHEMBL37656
    ZINC000005957862    		 0 C18 H20 N4 O InChI=1S/C18H20N4O/c1-22(
    2)11-10-20-18(23)14-8-5-7
    -13-16(19)12-6-3-4-9-15(1
    2)21-17(13)14/h3-9H,10-11
    H2,1-2H3,(H2,19,21)(H,20,
    23);
    YLGMVQJPGUHTRO-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12; CN
    (C)CCNC(=O)c1cccc2c1nc3ccccc3c2N; O=C(c2
    cccc1c(c3c(nc12)cccc3)N)NCCN(C)C    		 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE
    11438
    9AE
    ZINC000002020019    		 2 C11 H25 N InChI=1S/C11H25N/c1-9(2)7
    -6-8-11(5)12-10(3)4/h9-12
    H,6-8H2,1-5H3/t11-/m0/s1;
    NKGYBXHAQAKSSG-NSHDSACASA-N    		 CC(C)CCC[C@H](C)NC(C)C; C[C@@H](CCCC(C)C
    )NC(C)C; CC(C)CCC[CH](C)NC(C)C; CC(C)CCC
    C(C)NC(C)C    		 (2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine
    11439
    9AF
    CHEMBL2046866
    ZINC000027088632    		 1 C33 H42 N4 O6 InChI=1S/C33H42N4O6/c1-21
    -28(31(38)42-4)30(29(22(2
    )35-21)32(39)43-5)25-10-6
    -11-26(19-25)36-33(40)34-
    15-8-16-37-17-13-23(14-18
    -37)24-9-7-12-27(20-24)41
    -3/h6-7,9-12,19-20,23,30,
    35H,8,13-18H2,1-5H3,(H2,3
    4,36,40);
    WMYSXJSJXZFODY-UHFFFAOYSA-N    		 C(C=1C(C(=C(C)NC=1C)C(OC)=O)c4cccc(NC(NC
    CCN2CCC(CC2)c3cccc(c3)OC)=O)c4)(=O)OC; C
    C1=C(C(C(=C(N1)C)C(=O)OC)c2cccc(c2)NC(=O
    )NCCCN3CCC(CC3)c4cccc(c4)OC)C(=O)OC; COC
    (=O)C1=C(C)NC(=C(C1c2cccc(NC(=O)NCCCN3CC
    C(CC3)c4cccc(OC)c4)c2)C(=O)OC)C    		 dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
    11440
    9AG
    ZINC000002576561    		 1 C14 H15 N O InChI=1S/C14H15NO/c1-15-1
    1-12-7-9-14(10-8-12)16-13
    -5-3-2-4-6-13/h2-10,15H,1
    1H2,1H3;
    YWBKPTGYRUSBFV-UHFFFAOYSA-N    		 CNCc1ccc(cc1)Oc2ccccc2; c2cccc(Oc1ccc(CN
    C)cc1)c2; CNCc1ccc(Oc2ccccc2)cc1    		 N-methyl-1-(4-phenoxyphenyl)methanamine
    11441
    9AH
    ZINC000001635578    		 2 C10 H20 N2 InChI=1S/C10H20N2/c1-3-8-
    12(9-4-2)10-6-5-7-11/h3-6
    ,8-10H2,1-2H3;
    FLJPZKPNJVGMHO-UHFFFAOYSA-N    		 CCCN(CCC)CCCC#N 4-(dipropylamino)butanenitrile
    11442
    9AI    		 3 C4 H7 N S InChI=1S/C4H7NS/c1-2-3-5-
    4-6/h2,4H,1,3H2,(H,5,6);
    PDIXEKZHQJNVMI-UHFFFAOYSA-N    		 C=CCNC=S; S=CNC\C=C N-prop-2-en-1-ylthioformamide
    11443
    9AJ
    CHEMBL4065122
    DB14785
    ZINC000220197997    		 3 C37 H44 N8 O4 InChI=1S/C37H44N8O4/c1-23
    -18-42(27-21-49-22-27)9-1
    0-43(23)26-5-6-33(39-17-2
    6)40-30-13-25(19-41(4)35(
    30)47)28-7-8-38-34(29(28)
    20-46)45-12-11-44-31(36(4
    5)48)14-24-15-37(2,3)16-3
    2(24)44/h5-8,13-14,17,19,
    23,27,46H,9-12,15-16,18,2
    0-22H2,1-4H3,(H,39,40)/t2
    3-/m0/s1;
    WNEODWDFDXWOLU-QHCPKHFHSA-N    		 c7c1CC(C)(C)Cc1n8CCN(c6nccc(C=2C=C(C(=O)
    N(C=2)C)Nc5ncc(N3CCN(CC3C)C4COC4)cc5)c6C
    O)C(c78)=O; C[C@H]1CN(CCN1c2ccc(NC3=CC(=
    CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C
    5=O)c4CO)nc2)C8COC8; C[CH]1CN(CCN1c2ccc(
    NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C
    )Cc7cc6C5=O)c4CO)nc2)C8COC8; CC1CN(CCN1c
    2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N
    5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8; C[C@
    H]1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4
    ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C
    8COC8
    11444
    9AK
    ZINC000019366922    		 2 C6 H16 N2 O InChI=1S/C6H16N2O/c1-6(2,
    7)5-8-3-4-9/h8-9H,3-5,7H2
    ,1-2H3;
    OEDKOOAJXTXCQZ-UHFFFAOYSA-N    		 CC(C)(N)CNCCO; CC(C)(CNCCO)N N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine
    11445
    9AL
    ZINC000098208616    		 0 C13 H20 N2 O2 InChI=1S/C13H20N2O2/c1-3-
    11(10-7-5-4-6-8-10)15-13(
    17)12(16)9(2)14/h4-9,11-1
    2,16H,3,14H2,1-2H3,(H,15,
    17)/t9-,11+,12-/m0/s1;
    XIUYRYRUMOABLH-WCQGTBRESA-N    		 CCC(c1ccccc1)NC(=O)C(C(C)N)O; CC[CH](NC(
    =O)[CH](O)[CH](C)N)c1ccccc1; O=C(NC(c1cc
    ccc1)CC)C(O)C(N)C; CC[C@H](c1ccccc1)NC(=
    O)[C@H]([C@H](C)N)O; CC[C@@H](NC(=O)[C@@
    H](O)[C@H](C)N)c1ccccc1    		 (2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butanamide
    11446
    9AM
    CHEMBL140830
    DB04227
    ZINC000005884079    		 2 C11 H18 N2 O7 InChI=1S/C11H18N2O7/c1-4(
    14)13-8-5(15)2-7(11(18)19
    )20-10(8)9(17)6(16)3-12/h
    2,5-6,8-10,15-17H,3,12H2,
    1H3,(H,13,14)(H,18,19)/t5
    -,6+,8+,9+,10+/m0/s1;
    VJTPBNUXDULDQD-UFGQHTETSA-N    		 CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](
    O)[C@H](O)CN)C(O)=O; O=C(O)C=1OC(C(O)C(O
    )CN)C(NC(=O)C)C(O)C=1; CC(=O)NC1C(C=C(OC
    1C(C(CN)O)O)C(=O)O)O; CC(=O)N[C@@H]1[C@H
    ](C=C(O[C@H]1[C@@H]([C@@H](CN)O)O)C(=O)O
    )O; CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)
    [CH](O)CN)C(O)=O    		 9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
    11447
    9AN
    CHEMBL3289110
    ZINC000048603426    		 2 C14 H10 N2 O2 InChI=1S/C14H10N2O2/c17-1
    0-5-3-4-9(8-10)13-15-12-7
    -2-1-6-11(12)14(18)16-13/
    h1-8,17H,(H,15,16,18);
    XMXQFRPDUIBGED-UHFFFAOYSA-N    		 Oc1cccc(c1)C2=Nc3ccccc3C(=O)N2; c1ccc2c(
    c1)C(=O)NC(=N2)c3cccc(c3)O    		 2-(3-hydroxyphenyl)-3~{H}-quinazolin-4-one
    11448
    9AO
    CHEMBL3747822
    ZINC000653802069    		 1 C33 H41 N7 O5 InChI=1S/C33H41N7O5/c1-2-
    28(42)35-20-21-37-33(45)4
    0-32(34)36-19-9-14-27(30(
    43)38-22-23-15-17-26(41)1
    8-16-23)39-31(44)29(24-10
    -5-3-6-11-24)25-12-7-4-8-
    13-25/h3-8,10-13,15-18,27
    ,29,41H,2,9,14,19-22H2,1H
    3,(H,35,42)(H,38,43)(H,39
    ,44)(H4,34,36,37,40,45)/t
    27-/m1/s1;
    VQHNWOOVOKYJNL-HHHXNRCGSA-N    		 C(C(NCCNC(/N=C(\N)NCCCC(C(=O)NCc1ccc(O)c
    c1)NC(=O)C(c2ccccc2)c3ccccc3)=O)=O)C; CC
    C(=O)NCCNC(=O)/N=C(\N)/NCCC[C@H](C(=O)NC
    c1ccc(cc1)O)NC(=O)C(c2ccccc2)c3ccccc3; C
    CC(=O)NCCNC(=O)N=C(N)NCCC[CH](NC(=O)C(c1
    ccccc1)c2ccccc2)C(=O)NCc3ccc(O)cc3; CCC(
    =O)NCCNC(=O)N=C(N)NCCCC(C(=O)NCc1ccc(cc1
    )O)NC(=O)C(c2ccccc2)c3ccccc3; CCC(=O)NCC
    NC(=O)N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)
    c2ccccc2)C(=O)NCc3ccc(O)cc3    		 N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide
    11449
    9AP
    CHEMBL83088
    DB03369
    ZINC000001509324    		 2 C14 H11 N InChI=1S/C14H11N/c15-14-9
    -10-5-1-2-6-11(10)12-7-3-
    4-8-13(12)14/h1-9H,15H2;
    KIHQWOBUUIPWAN-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(c3c2cccc3)N; Nc1cc2ccccc2c
    3ccccc13; c23c1ccccc1cc(N)c2cccc3    		 9-AMINOPHENANTHRENE
    11450
    9AQ
    CHEMBL3289384    		 2 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-2-
    20-12-9-7-11(8-10-12)15-1
    7-14-6-4-3-5-13(14)16(19)
    18-15/h3-10H,2H2,1H3,(H,1
    7,18,19);
    SCZPZJODHBFEBR-UHFFFAOYSA-N    		 CCOc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 2-(4-ethoxyphenyl)-3~{H}-quinazolin-4-one
    11451
    9AR
    CHEMBL600828
    DB02636    		 3 C17 H11 N O8 InChI=1S/C17H11NO8/c1-24-
    15-8-4-10(18(22)23)13-9(1
    7(20)21)5-12-16(26-6-25-1
    2)14(13)7(8)2-3-11(15)19/
    h2-5,19H,6H2,1H3,(H,20,21
    );
    UCLGCTLOEZZSLA-UHFFFAOYSA-N    		 COc1c(ccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)[N
    +](=O)[O-])O; COc1c(O)ccc2c1cc(c3c(cc4OC
    Oc4c23)C(O)=O)[N+]([O-])=O; [O-][N+](=O)
    c1cc4c(c2c1c(C(=O)O)cc3OCOc23)ccc(O)c4OC    		 9-HYDROXY ARISTOLOCHIC ACID;
    9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
    11452
    9AT
    ZINC000002046871    		 0 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c1-2(7
    )3(5)4(6)8/h2-3,7H,5H2,1H
    3,(H2,6,8)/t2-,3+/m1/s1;
    PZUOEYPTQJILHP-GBXIJSLDSA-N    		 C[C@H]([C@@H](C(=O)N)N)O; C[C@@H](O)[C@H
    ](N)C(N)=O; CC(C(C(=O)N)N)O; C[CH](O)[CH
    ](N)C(N)=O    		 (2S,3R)-2-amino-3-hydroxy-butanamide;
    AMIDATED THREONINE
    11453
    9AU
    CHEMBL268393
    ZINC000005158566    		 11 C24 H30 O3 InChI=1S/C24H30O3/c1-17(2
    )9-7-10-18(3)11-8-12-19(4
    )15-16-21-23(25)20-13-5-6
    -14-22(20)27-24(21)26/h5-
    6,9,11,13-15,25H,7-8,10,1
    2,16H2,1-4H3/b18-11+,19-1
    5+;
    NJJDBBUWWOAOLD-CFBAGHHKSA-N    		 CC(=CCCC(=CCCC(=CCC1=C(c2ccccc2OC1=O)O)C
    )C)C; CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)c2c
    cccc2OC1=O; CC(C)=CCCC(/C)=C/CCC(/C)=C/C
    C1=C(O)c2ccccc2OC1=O; CC(=CCC/C(=C/CC/C(
    =C/CC1=C(c2ccccc2OC1=O)O)/C)/C)C    		 4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
    11454
    9AW    		 2 C19 H13 N3 O InChI=1S/C19H13N3O/c23-19
    -15-5-1-2-7-17(15)21-18(2
    2-19)14-10-8-13(9-11-14)1
    6-6-3-4-12-20-16/h1-12H,(
    H,21,22,23);
    YFPZUOWERSWGPK-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)c4ccccn
    4; O=C1NC(=Nc2ccccc12)c3ccc(cc3)c4ccccn4    		 2-(4-pyridin-2-ylphenyl)-3~{H}-quinazolin-4-one
    11455
    9AX
    ZINC000059207342    		 2 C20 H36 O7 P2 InChI=1S/C20H36O7P2/c1-15
    (11-14-26-29(24,25)27-28(
    21,22)23)10-13-20(5)16(2)
    8-9-17-18(20)7-6-12-19(17
    ,3)4/h9,11,16,18H,6-8,10,
    12-14H2,1-5H3,(H,24,25)(H
    2,21,22,23)/b15-11+/t16-,
    18+,20+/m0/s1;
    BPSHPRCHMGHBGC-AHKHSGQUSA-N    		 C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O
    )(O)OP(=O)(O)O)/C)CCCC2(C)C; C[CH]1CC=C2
    [CH](CCCC2(C)C)[C]1(C)CCC(C)=CCO[P](O)(=
    O)O[P](O)(O)=O; O=P(O)(OP(=O)(O)O)OC[C@H
    ]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C; CC1
    CC=C2C(C1(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C
    )CCCC2(C)C; C[C@H]1CC=C2[C@@H](CCCC2(C)C
    )[C@]1(C)CCC(/C)=C/CO[P](O)(=O)O[P](O)(O
    )=O    		 (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
    11456
    9AY
    CHEMBL1319452
    ZINC000000331686    		 1 C7 H10 N2 InChI=1S/C7H10N2/c1-5-2-3
    -6(8)7(9)4-5/h2-4H,8-9H2,
    1H3;
    DGRGLKZMKWPMOH-UHFFFAOYSA-N    		 Cc1ccc(N)c(N)c1; c1cc(C)cc(c1N)N; Cc1ccc
    (c(c1)N)N    		 4-methylbenzene-1,2-diamine
    11457
    9AZ    		 1 C20 H19 N3 O5 InChI=1S/C20H19N3O5/c1-2-
    20(28,19(26)27)13-7-16-17
    -10(8-23(16)18(25)12(13)9
    -24)6-11-14(21)4-3-5-15(1
    1)22-17/h3-7,24,28H,2,8-9
    ,21H2,1H3,(H,26,27)/t20-/
    m0/s1;
    MHKQCKWRWFVLGF-FQEVSTJZSA-N    		 CCC(C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)
    CO)(C(=O)O)O; CC[C@](C1=C(C(=O)N2Cc3cc4c
    (cccc4nc3C2=C1)N)CO)(C(=O)O)O; O=C(O)C(O
    )(C=4C=C3c2nc1cccc(N)c1cc2CN3C(=O)C=4CO)
    CC; CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc
    4c(N)cccc4nc3C2=C1; CC[C@@](O)(C(O)=O)C1
    =C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1    		 (2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid;
    9 Amino camptothecin, open form
    11458
    9B0
    CHEMBL4297278
    DB12508
    ZINC000096179269    		 5 C40 H66 N2 O9 InChI=1S/C40H66N2O9/c1-7-
    32(44)29(4)37-33(49-37)26
    -39(5,47)19-12-13-27(2)36
    -28(3)16-17-34(40(6,48)20
    -18-31(43)25-35(45)51-36)
    50-38(46)42-23-21-41(22-2
    4-42)30-14-10-8-9-11-15-3
    0/h12-13,16-17,19,28-34,3
    6-37,43-44,47-48H,7-11,14
    -15,18,20-26H2,1-6H3/b17-
    16+,19-12+,27-13+/t28-,29
    +,31+,32-,33+,34-,36+,37+
    ,39-,40+/m0/s1;
    MNOMBFWMICHMKG-MGYWSNOQSA-N    		 CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)C[C@](
    C)(/C=C/C=C(\C)/[C@@H]2[C@H](/C=C/[C@@H]
    ([C@](CC[C@H](CC(=O)O2)O)(C)O)OC(=O)N3CC
    N(CC3)C4CCCCCC4)C)O)O; CCC(C(C)C1C(O1)CC
    (C)(C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(
    C)O)OC(=O)N3CCN(CC3)C4CCCCCC4)C)O)O; CC[
    CH](O)[CH](C)[CH]1O[CH]1C[C](C)(O)C=CC=C
    (C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH](OC
    (=O)N3CCN(CC3)C4CCCCCC4)C=C[CH]2C; CC[C@
    H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)
    /C=C/C=C(C)/[C@H]2OC(=O)C[C@H](O)CC[C@@]
    (C)(O)[C@@H](OC(=O)N3CCN(CC3)C4CCCCCC4)\
    C=C\[C@@H]2C    		 [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
    11459
    9B1
    CHEMBL3670082
    ZINC000072318153    		 1 C29 H29 N5 O3 S InChI=1S/C29H29N5O3S/c1-2
    9(2)12-20-19-8-10-34(28(3
    7)26(19)38-24(20)13-29)23
    -6-4-5-18(21(23)15-35)17-
    11-22(27(36)33(3)14-17)32
    -25-7-9-30-16-31-25/h4-7,
    9,11,14,16,35H,8,10,12-13
    ,15H2,1-3H3,(H,30,31,32);
    QAESSIFTPVEYRY-UHFFFAOYSA-N    		 c12c(CC(C1)(C)C)sc3c2CCN(C3=O)c4cccc(c4C
    O)C5=CN(C(C(=C5)Nc6ccncn6)=O)C; CN1C=C(C
    =C(Nc2ccncn2)C1=O)c3cccc(N4CCc5c6CC(C)(C
    )Cc6sc5C4=O)c3CO; CC1(Cc2c3c(sc2C1)C(=O)
    N(CC3)c4cccc(c4CO)C5=CN(C(=O)C(=C5)Nc6cc
    ncn6)C)C    		 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one
    11460
    9B2    		 2 C19 H19 N3 O InChI=1S/C19H19N3O/c23-19
    -16-6-2-3-7-17(16)20-18(2
    1-19)14-8-10-15(11-9-14)2
    2-12-4-1-5-13-22/h2-3,6-1
    1H,1,4-5,12-13H2,(H,20,21
    ,23);
    CVOACSZXXZBJFG-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC
    4; O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4    		 2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one
    11461
    9B3    		 1 C9 H11 Cl N2 O2 Se InChI=1S/C9H11ClN2O2Se/c1
    0-7-2-5(3-12-8(7)11)1-6(4
    -15)9(13)14/h2-3,6,15H,1,
    4H2,(H2,11,12)(H,13,14)/t
    6-/m1/s1;
    ZMJHVPIYUURBAQ-ZCFIWIBFSA-N    		 c1c(cnc(c1Cl)N)CC(C[SeH])C(=O)O; Nc1ncc(
    C[C@H](C[SeH])C(O)=O)cc1Cl; c1c(cnc(c1Cl
    )N)C[C@H](C[SeH])C(=O)O; Nc1ncc(C[CH](C[
    SeH])C(O)=O)cc1Cl    		 (2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic acid
    11462
    9B4    		 0 C20 H42 O9 InChI=1S/C20H42O9/c1-15(2
    2)6-25-12-20(11-21,13-26-
    9-18(4)28-7-16(2)23)14-27
    -10-19(5)29-8-17(3)24/h15
    -19,21-24H,6-14H2,1-5H3/t
    15-,16-,17-,18-,19-/m1/s1;
    XAZUABIGWFVOAV-FVVUREQNSA-N    		 C[C@H](COCC(CO)(COC[C@@H](C)OC[C@@H](C)O
    )COC[C@@H](C)OC[C@@H](C)O)O; CC(COCC(CO)
    (COCC(C)OCC(C)O)COCC(C)OCC(C)O)O; C[CH](
    O)COC[C](CO)(COC[CH](C)OC[CH](C)O)COC[CH
    ](C)OC[CH](C)O; C[C@@H](O)COC[C@](CO)(CO
    C[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@
    @H](C)O; CC(COCC(CO)(COCC(C)O)COCC(OCC(O
    )C)C)OCC(O)C    		 (2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol;
    Pentaerythritol propoxylate (5/4 PO/OH)
    11463
    9B5
    CHEMBL4227864    		 4 C21 H26 N4 O4 S InChI=1S/C21H26N4O4S/c1-1
    2-19(30-11-23-12)16-6-4-1
    5(5-7-16)9-22-20(28)18-8-
    17(27)10-25(18)21(29)13(2
    )24-14(3)26/h4-7,11,13,17
    -18,27H,8-10H2,1-3H3,(H,2
    2,28)(H,24,26)/t13-,17+,1
    8-/m0/s1;
    JKHAXURJIZDRKK-VHSSKADRSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C)NC(=O)C)O; C[CH](NC(C)=
    O)C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)
    c3scnc3C; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C
    C(CN3C(=O)C(C)NC(=O)C)O; C[C@H](NC(C)=O)
    C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)
    c3scnc3C    		 (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    11464
    9B6
    ZINC000098208617    		 1 C22 H16 F3 N5 O4 InChI=1S/C22H16F3N5O4/c1-
    10-17(11(2)34-29-10)12-8-
    13-18(28-20(12)32-3)19-14
    (9-26-13)27-21(31)30(19)1
    5-6-4-5-7-16(15)33-22(23,
    24)25/h4-9H,1-3H3,(H,27,3
    1);
    RNXZKJNNYCWPJH-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2cc3c(c4c(cn3)NC(=O)N4c5cc
    ccc5OC(F)(F)F)nc2OC; COc1nc2c(cc1c3c(C)o
    nc3C)ncc4NC(=O)N(c5ccccc5OC(F)(F)F)c24;
    FC(F)(F)Oc1ccccc1N4C(=O)Nc3cnc2cc(c(nc2c
    34)OC)c5c(onc5C)C    		 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one
    11465
    9B7
    CHEMBL4803833    		 3 C20 H22 N8 O14 P2 InChI=1S/C20H22N8O14P2/c2
    9-11-13-7(39-19(11)27-5-2
    5-9-15(27)21-3-23-17(9)31
    )1-37-43(33,34)42-14-8(2-
    38-44(35,36)41-13)40-20(1
    2(14)30)28-6-26-10-16(28)
    22-4-24-18(10)32/h3-8,11-
    14,19-20,29-30H,1-2H2,(H,
    33,34)(H,35,36)(H,21,23,3
    1)(H,22,24,32)/t7-,8-,11-
    ,12-,13-,14-,19-,20-/m1/s
    1;
    VFTRASQVWRBMKD-XPWFQUROSA-N    		 O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](
    O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(=
    O)N=CNc45)n6cnc7C(=O)N=CNc67; O[C@@H]1[C
    @@H]2O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(
    =O)N=CNc45)n6cnc7C(=O)N=CNc67; c1nc2c(n1
    C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(
    C5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O; c1nc2
    c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(
    O[C@@H]5[C@@H](COP(=O)(O4)O)O[C@H]([C@@H
    ]5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O; C5(C(
    C1C(COP(=O)(OC2C(COP(O1)(O)=O)OC(C2O)n4c
    3c(C(N=CN3)=O)nc4)O)O5)O)n7c6NC=NC(=O)c6
    nc7    		 3',3'-cdIMP;
    (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H, 7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione
    11466
    9B8
    CHEMBL4225714    		 4 C26 H34 N4 O5 S InChI=1S/C26H34N4O5S/c1-1
    5-21(36-14-28-15)17-7-5-1
    6(6-8-17)10-27-24(33)20-9
    -19(31)11-30(20)25(34)22(
    26(2,3)4)29-23(32)18-12-3
    5-13-18/h5-8,14,18-20,22,
    31H,9-13H2,1-4H3,(H,27,33
    )(H,29,32)/t19-,20+,22-/m
    1/s1;
    NKBZEWGYKXYCGU-RZUBCFFCSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)
    C(C(C)(C)C)NC(=O)C4COC4)O; Cc1ncsc1c2ccc
    (CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](
    NC(=O)C4COC4)C(C)(C)C)cc2; Cc1ncsc1c2ccc
    (CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)
    C4COC4)C(C)(C)C)cc2; Cc1c(scn1)c2ccc(cc2
    )CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)
    (C)C)NC(=O)C4COC4)O    		 (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    11467
    9B9    		 1 C30 H35 F N4 O4 InChI=1S/C30H35FN4O4/c1-3
    9-18-23-12-22(23)5-3-2-4-
    19-6-8-20(9-7-19)28(36)33
    -16-26-14-25(17-35(26)30(
    38)21-10-11-21)34-29(37)2
    7-13-24(31)15-32-27/h6-9,
    21-27,32H,10-18H2,1H3,(H,
    33,36)(H,34,37)/t22-,23+,
    24+,25-,26-,27+/m1/s1;
    WSHJZKFMSGXGDG-MSXPJASTSA-N    		 COCC1CC1C#CC#Cc2ccc(cc2)C(=O)NCC3CC(CN3C
    (=O)C4CC4)NC(=O)C5CC(CN5)F; COC[CH]1C[CH
    ]1C#CC#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C
    (=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5; COC[C@
    @H]1C[C@H]1C#CC#Cc2ccc(cc2)C(=O)NC[C@H]3
    C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@@H
    ](CN5)F; COC[C@@H]1C[C@H]1C#CC#Cc2ccc(cc
    2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=
    O)[C@@H]5C[C@H](F)CN5    		 (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-(((1R,2R)-2-(methoxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide;
    (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[4-[4-[(1R,2R)-2-(methoxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
    11468
    9BA
    CHEMBL4116919    		 1 C28 H44 N8 O5 InChI=1S/C28H44N8O5/c1-6-
    19-23(38)35-21(18-11-8-7-
    9-12-18)25(40)31-16-14-28
    (4,36-22(37)17(2)3)26(41)
    34-20(24(39)33-19)13-10-1
    5-32-27(29)30-5/h7-9,11-1
    2,17,19-21H,6,10,13-16H2,
    1-5H3,(H,31,40)(H,33,39)(
    H,34,41)(H,35,38)(H,36,37
    )(H3,29,30,32)/t19-,20-,2
    1+,28+/m0/s1;
    ZAIPJVQTYUSDTG-LDFBIXNTSA-N    		 CN/C(NCCCC1NC(=O)C(C)(NC(=O)C(C)C)CCNC(C
    (NC(C(NC1=O)CC)=O)c2ccccc2)=O)=N; CC[C@@
    H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@@](C
    )(CCNC(=O)[C@H](NC1=O)c2ccccc2)NC(=O)C(C
    )C; [H]/N=C(\NC)/NCCC[C@H]1C(=O)N[C@H](C
    (=O)N[C@@H](C(=O)NCC[C@@](C(=O)N1)(C)NC(
    =O)C(C)C)c2ccccc2)CC; CC[CH]1NC(=O)[CH](
    CCCNC(=N)NC)NC(=O)[C](C)(CCNC(=O)[CH](NC
    1=O)c2ccccc2)NC(=O)C(C)C; CCC1C(=O)NC(C(
    =O)NCCC(C(=O)NC(C(=O)N1)CCCNC(=N)NC)(C)N
    C(=O)C(C)C)c2ccccc2    		 N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide
    11469
    9BB    		 0 C10 H16 N2 O4 S InChI=1S/C10H16N2O4S/c11-
    8(5-17)12-10(15)16-7-3-1-
    6(2-4-7)9(13)14/h5-7,17H,
    1-4,11H2,(H,12,15)(H,13,1
    4)/b8-5+/t6-,7-;
    OFUHKCFVSAMLRP-YMPIFHGYSA-N    		 C1CC(CCC1C(=O)O)OC(=O)N/C(=C/S)/N; C1CC(
    CCC1C(=O)O)OC(=O)NC(=CS)N; NC(NC(=O)O[CH
    ]1CC[CH](CC1)C(O)=O)=CS; N\C(NC(=O)O[C@H
    ]1CC[C@@H](CC1)C(O)=O)=C/S; O=C(OC1CCC(C
    (=O)O)CC1)NC(=C\S)\N    		 trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid
    11470
    9BC
    CHEMBL473104
    ZINC000001534967    		 1 C21 H22 N2 O3 InChI=1S/C21H22N2O3/c24-2
    1(25)19-12-7-13-23(16-19)
    14-15-26-22-20(17-8-3-1-4
    -9-17)18-10-5-2-6-11-18/h
    1-6,8-12H,7,13-16H2,(H,24
    ,25);
    NGNALWDRPKNJGR-UHFFFAOYSA-N    		 OC(=O)C1=CCCN(CCON=C(c2ccccc2)c3ccccc3)C
    1; c1ccc(cc1)C(=NOCCN2CCC=C(C2)C(=O)O)c3
    ccccc3    		 1-(2-{[(diphenylmethylidene)amino]oxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid;
    NO-711
    11471
    9BD
    CHEMBL571159
    DB07300
    ZINC000045256308    		 1 C19 H19 N5 O3 InChI=1S/C19H19N5O3/c1-25
    -5-6-27-17-9-15-13(7-16(1
    7)26-2)12-8-18(24-4-3-21-
    11-24)23-19(20)14(12)10-2
    2-15/h3-4,7-11H,5-6H2,1-2
    H3,(H2,20,23);
    QSSGYSRUMIOURP-UHFFFAOYSA-N    		 COCCOc1cc2c(cc1OC)c3cc(nc(c3cn2)N)n4ccnc
    4; COCCOc1cc2ncc3c(N)nc(cc3c2cc1OC)n4ccn
    c4; n1c(c3c(cc1n2ccnc2)c4cc(OC)c(OCCOC)c
    c4nc3)N    		 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
    11472
    9BE    		 12 C8 H9 N S InChI=1S/C8H9NS/c10-7-9-6
    -8-4-2-1-3-5-8/h1-5,7H,6H
    2,(H,9,10);
    QAADZYUXQLUXFX-UHFFFAOYSA-N    		 S=CNCc1ccccc1; c1ccc(cc1)CNC=S N-benzylthioformamide
    11473
    9BF
    CHEMBL4518504
    ZINC000000162364    		 5 C12 H13 N O InChI=1S/C12H13NO/c1-9(14
    )6-7-10-8-13-12-5-3-2-4-1
    1(10)12/h2-5,8,13H,6-7H2,
    1H3;
    ZJCUUXGLZWBCIL-UHFFFAOYSA-N    		 CC(=O)CCc1c[nH]c2c1cccc2; CC(=O)CCc1c[nH
    ]c2ccccc12    		 4-(1~{H}-indol-3-yl)butan-2-one
    11474
    9BG    		 53 C20 H26 N10 O14 P2 InChI=1S/C20H26N10O14P2/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-11(33)12(43-45(
    35,36)37)7(42-18)2-40-46(
    38,39)44-13-10(32)6(1-31)
    41-19(13)30-5-26-9-16(30)
    27-20(22)28-17(9)34/h3-7,
    10-13,18-19,31-33H,1-2H2,
    (H,38,39)(H2,21,23,24)(H2
    ,35,36,37)(H3,22,27,28,34
    )/t6-,7-,10-,11-,12-,13-,
    18-,19-/m1/s1;
    OVXKSNAROFCXFB-INFSMZHSSA-N    		 NC1=NC(=O)c2ncn([CH]3O[CH](CO)[CH](O)[CH
    ]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O[
    P](O)(O)=O)n5cnc6c(N)ncnc56)c2N1; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3
    )COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n
    5cnc6c5NC(=NC6=O)N)CO)O)OP(=O)(O)O)O)N;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    C4C(C(OC4n5cnc6c5NC(=NC6=O)N)CO)O)OP(=O)
    (O)O)O)N; c2nc1C(=O)N=C(N)Nc1n2C3C(C(C(O
    3)CO)O)OP(O)(OCC6OC(n5c4ncnc(N)c4nc5)C(C
    6OP(O)(=O)O)O)=O; NC1=NC(=O)c2ncn([C@@H]
    3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(=O)OC[
    C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)
    n5cnc6c(N)ncnc56)c2N1    		 2',5'-GpAp;
    [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl [(2~{R},3~{R},4~{R},5~{R})-2-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
    11475
    9BH
    CHEMBL4229211    		 4 C27 H36 N4 O4 S InChI=1S/C27H36N4O4S/c1-1
    6-22(36-15-29-16)18-10-8-
    17(9-11-18)13-28-25(34)21
    -12-20(32)14-31(21)26(35)
    23(27(2,3)4)30-24(33)19-6
    -5-7-19/h8-11,15,19-21,23
    ,32H,5-7,12-14H2,1-4H3,(H
    ,28,34)(H,30,33)/t20-,21+
    ,23-/m1/s1;
    DKNMIOWXDLCWDG-FUPPJEDESA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4CCC4)O;
    Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)[CH](NC(=O)C4CCC4)C(C)(C)C)cc2; Cc1ncs
    c1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)
    [C@@H](NC(=O)C4CCC4)C(C)(C)C)cc2; Cc1c(s
    cn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)
    (C)C)NC(=O)C4CCC4)O    		 (2~{S},4~{R})-1-[(2~{S})-2-(cyclobutylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    11476
    9BI    		 1 C14 H21 N3 O3 InChI=1S/C14H21N3O3/c1-17
    (10-5-8-14(19)16-20)11-9-
    13(18)15-12-6-3-2-4-7-12/
    h2-4,6-7,20H,5,8-11H2,1H3
    ,(H,15,18)(H,16,19);
    XWKAYUOSXSESEL-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)CCN(C)CCCC(=O)NO; CN(CCCC(
    =O)NO)CCC(=O)Nc1ccccc1    		 4-[(3-anilino-3-oxopropyl)(methyl)amino]-N-hydroxybutanamide
    11477
    9BJ    		 2 C18 H24 N4 O16 P2 InChI=1S/C18H24N4O16P2/c2
    3-10-1-4-21(17(28)19-10)1
    5(27)12(25)8-3-6-34-39(30
    ,31)38-14-9(7-35-40(32,33
    )37-8)36-16(13(14)26)22-5
    -2-11(24)20-18(22)29/h1-2
    ,4-5,8-9,12-16,25-27H,3,6
    -7H2,(H,30,31)(H,32,33)(H
    ,19,23,28)(H,20,24,29)/t8
    -,9-,12-,13-,14-,15-,16-/
    m1/s1;
    SDBXSRQCWCPJQL-WXFFCYTBSA-N    		 C1COP(=O)(OC2C(COP(=O)(OC1C(C(N3C=CC(=O)
    NC3=O)O)O)O)OC(C2O)N4C=CC(=O)NC4=O)O; O[
    CH]([CH](O)N1C=CC(=O)NC1=O)[CH]2CCO[P](O
    )(=O)O[CH]3[CH](O)[CH](O[CH]3CO[P](O)(=O
    )O2)N4C=CC(=O)NC4=O; O[C@@H]([C@@H](O)N1
    C=CC(=O)NC1=O)[C@H]2CCO[P](O)(=O)O[C@H]3
    [C@@H](O)[C@@H](O[C@@H]3CO[P](O)(=O)O2)N
    4C=CC(=O)NC4=O; C1COP(=O)(O[C@@H]2[C@@H]
    (COP(=O)(O[C@H]1[C@H]([C@H](N3C=CC(=O)NC
    3=O)O)O)O)O[C@H]([C@@H]2O)N4C=CC(=O)NC4=
    O)O; C3(C(C1C(COP(=O)(OC(CCOP(O1)(=O)O)C
    (C(O)N2C(NC(C=C2)=O)=O)O)O)O3)O)N4C=CC(N
    C4=O)=O    		 3',3'-cdUMP;
    1-{(2R,6R,8R,10aR,12R,13R,13aS)-6-[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,2-dihydroxyethyl]-2,8,13-trihydroxy-2,8-dioxohexahydro-2H,4H,8H,10H-2lambda~5~,8lambda~5~-furo[3,2-d][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-12-yl}pyrimidine-2,4(1H,3H)-dione
    11478
    9BK
    CHEMBL4228624    		 4 C28 H37 N5 O5 S InChI=1S/C28H37N5O5S/c1-1
    6-22(39-15-30-16)19-8-6-1
    8(7-9-19)13-29-24(36)21-1
    2-20(35)14-33(21)25(37)23
    (27(3,4)5)31-26(38)28(10-
    11-28)32-17(2)34/h6-9,15,
    20-21,23,35H,10-14H2,1-5H
    3,(H,29,36)(H,31,38)(H,32
    ,34)/t20-,21+,23-/m1/s1;
    SFLOLDSFURSREE-FUPPJEDESA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)
    C(C(C)(C)C)NC(=O)C4(CC4)NC(=O)C)O; Cc1c(
    scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C
    (=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)NC(=O)C)
    O; CC(=O)NC1(CC1)C(=O)N[CH](C(=O)N2C[CH]
    (O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(
    C)C; CC(=O)NC1(CC1)C(=O)N[C@H](C(=O)N2C[
    C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)
    C(C)(C)C    		 (2~{S},4~{R})-1-[(2~{S})-2-[(1-acetamidocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    11479
    9BL    		 1 C19 H23 Cl O5 InChI=1S/C19H23ClO5/c1-11
    (6-5-7-12(2)19(24)25-4)8-
    9-14-17(22)15(10-21)13(3)
    16(20)18(14)23/h7-8,10,22
    -23H,5-6,9H2,1-4H3/b11-8+
    ,12-7+;
    MGCXWBJRVAUHQF-NFLJZBCPSA-N    		 COC(=O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C
    =O)c1O; Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C
    )C(=O)OC)O)C=O; Cc1c(c(c(c(c1Cl)O)C/C=C(
    \C)/CC/C=C(\C)/C(=O)OC)O)C=O; COC(=O)/C(
    C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
    ; COC(=O)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)
    c(C)c(Cl)c1O)O)C    		 methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
    11480
    9BM
    ZINC000095504910    		 2 C25 H26 N4 O4 InChI=1S/C25H26N4O4/c1-13
    -20(14(2)33-29-13)15-11-1
    9-22(28-23(15)32-6)21(16(
    12-26-19)24(30)31)27-18-1
    0-8-7-9-17(18)25(3,4)5/h7
    -12H,1-6H3,(H,26,27)(H,30
    ,31);
    QUTQSJXZMOFFDU-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2cc3c(c(c(cn3)C(=O)O)Nc4cc
    ccc4C(C)(C)C)nc2OC; O=C(O)c3cnc1cc(c(nc1
    c3Nc2ccccc2C(C)(C)C)OC)c4c(onc4C)C; COc1
    nc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1c4c(C)on
    c4C)C(O)=O    		 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
    11481
    9BN
    CHEMBL4228950    		 4 C28 H36 N4 O5 S InChI=1S/C28H36N4O5S/c1-1
    6-22(38-15-30-16)19-8-6-1
    8(7-9-19)13-29-24(35)21-1
    2-20(34)14-32(21)25(36)23
    (27(3,4)5)31-26(37)28(10-
    11-28)17(2)33/h6-9,15,20-
    21,23,34H,10-14H2,1-5H3,(
    H,29,35)(H,31,37)/t20-,21
    +,23-/m1/s1;
    JNBFSDQPUBSKFV-FUPPJEDESA-N    		 CC(=O)C1(CC1)C(=O)N[C@H](C(=O)N2C[C@H](O
    )C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C
    )C; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C
    (=O)C(C(C)(C)C)NC(=O)C4(CC4)C(=O)C)O; CC
    (=O)C1(CC1)C(=O)N[CH](C(=O)N2C[CH](O)C[C
    H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C; C
    c1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](
    CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C(=O
    )C)O    		 (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    11482
    9BO    		 1 C21 H27 Cl O5 InChI=1S/C21H27ClO5/c1-12
    (7-6-8-13(2)15(4)27-16(5)
    24)9-10-17-20(25)18(11-23
    )14(3)19(22)21(17)26/h8-9
    ,11,15,25-26H,6-7,10H2,1-
    5H3/b12-9+,13-8+/t15-/m0/
    s1;
    YBGJUDVVSGWLOR-KYXQLXBKSA-N    		 C[CH](OC(C)=O)C(C)=CCCC(C)=CCc1c(O)c(Cl)
    c(C)c(C=O)c1O; Cc1c(c(c(c(c1Cl)O)C/C=C(\
    C)/CC/C=C(\C)/[C@H](C)OC(=O)C)O)C=O; C[C
    @H](OC(C)=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(C
    l)c(C)c(C=O)c1O; CC(=O)OC(C)C(C)=[C@H]CC
    C(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C; Cc1
    c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(C)OC(=O)
    C)O)C=O    		 (2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate
    11483
    9BP    		 0 C9 H18 N2 O3 InChI=1S/C9H18N2O3/c1-6(2
    )7(12)11-9(3,4-5-10)8(13)
    14/h6H,4-5,10H2,1-3H3,(H,
    11,12)(H,13,14)/t9-/m1/s1;
    TUNHMXQNDLSWQC-SECBINFHSA-N    		 CC(C)C(=O)N[C](C)(CCN)C(O)=O; CC(C)C(=O)
    N[C@](C)(CCN)C(O)=O; O=C(NC(C(=O)O)(C)CC
    N)C(C)C; CC(C)C(=O)NC(C)(CCN)C(=O)O; CC(
    C)C(=O)N[C@](C)(CCN)C(=O)O    		 4-amino-N-(2-methylpropanoyl)-D-isovaline
    11484
    9BR
    ZINC000013368470    		 1 C23 H31 Cl O3 InChI=1S/C23H31ClO3/c1-15
    (2)8-6-9-16(3)10-7-11-17(
    4)12-13-19-22(26)20(14-25
    )18(5)21(24)23(19)27/h8,1
    0,12,14,26-27H,6-7,9,11,1
    3H2,1-5H3/b16-10+,17-12+;
    MHWOMRMBQGSTFS-JTCWOHKRSA-N    		 Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)CCC=C(C
    )C)O)C=O; CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)
    c(Cl)c(C)c(C=O)c1O; Cc1c(c(c(c(c1Cl)O)C/
    C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C=O; CC(C
    )=CCC/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c
    (C=O)c1O; CC(C)=[C@H]CCC(C)=[C@H]CCC(=[C
    @H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C    		 3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde
    11485
    9BS
    ZINC000038482087    		 4 C9 H7 N3 InChI=1S/C9H7N3/c1-2-5-10
    -8(4-1)9-11-6-3-7-12-9/h1
    -7H;
    YJVKLLJCUMQBHN-UHFFFAOYSA-N    		 n2c(c1ncccc1)nccc2; c1ccnc(c1)c2ncccn2;
    c1ccc(nc1)c2ncccn2    		 2-(pyridin-2-yl)pyrimidine
    11486
    9BT
    CHEMBL4225856    		 4 C24 H32 N4 O5 S InChI=1S/C24H32N4O5S/c1-1
    4-20(34-13-26-14)16-7-5-1
    5(6-8-16)10-25-22(32)18-9
    -17(30)11-28(18)23(33)21(
    24(2,3)4)27-19(31)12-29/h
    5-8,13,17-18,21,29-30H,9-
    12H2,1-4H3,(H,25,32)(H,27
    ,31)/t17-,18+,21-/m1/s1;
    OFCMFZVSIVJIET-LVCYWYKZSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)[CH](NC(=O)CO)C(C)(C)C)cc2; Cc1c(scn1)
    c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C
    )NC(=O)CO)O; Cc1ncsc1c2ccc(CNC(=O)[C@@H]
    3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CO)C(C)(
    C)C)cc2; Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@
    H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C
    O)O    		 (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    11487
    9BU    		 1 C22 H29 Cl O5 InChI=1S/C22H29ClO5/c1-13
    (2)22(27)28-11-10-15(4)7-
    6-14(3)8-9-17-20(25)18(12
    -24)16(5)19(23)21(17)26/h
    8,10,12-13,25-26H,6-7,9,1
    1H2,1-5H3/b14-8+,15-10+;
    CDSDGHDLPGSGAB-UYSZGSBFSA-N    		 CC(C)C(=O)OCC=C(C)CCC(C)=CCc1c(O)c(Cl)c(
    C)c(C=O)c1O; CC(C)C(=O)OC\C=C(/C)CC\C(C)
    =C\Cc1c(O)c(Cl)c(C)c(C=O)c1O; CC(C)C(=O)
    OC[C@H]=C(C)CC\C(=C\Cc1c(c(C=O)c(C)c(Cl)
    c1O)O)C; Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC(=C
    COC(=O)C(C)C)C)O)C=O; Cc1c(c(c(c(c1Cl)O)
    C/C=C(\C)/CC/C(=C/COC(=O)C(C)C)/C)O)C=O    		 (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
    11488
    9BV    		 3 C8 H5 N5 O InChI=1S/C8H5N5O/c14-7-5-
    3-1-2-4-6(5)9-8-10-11-12-
    13(7)8/h1-4,14H;
    MBODJNHSMUWROS-UHFFFAOYSA-N    		 Oc1n2nnnc2nc3ccccc13; c1ccc2c(c1)c(n3c(n
    2)nnn3)O; c21nc3nnnn3c(c1cccc2)O    		 tetrazolo[5,1-b]quinazolin-9-ol
    11489
    9BW
    CHEMBL4227893    		 4 C26 H34 N4 O4 S InChI=1S/C26H34N4O4S/c1-1
    5-21(35-14-28-15)17-7-5-1
    6(6-8-17)12-27-24(33)20-1
    1-19(31)13-30(20)25(34)22
    (26(2,3)4)29-23(32)18-9-1
    0-18/h5-8,14,18-20,22,31H
    ,9-13H2,1-4H3,(H,27,33)(H
    ,29,32)/t19-,20+,22-/m1/s
    1;
    TXHVAXXHWXOMKR-RZUBCFFCSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)[CH](NC(=O)C4CC4)C(C)(C)C)cc2; Cc1c(sc
    n1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(
    C)C)NC(=O)C4CC4)O; Cc1ncsc1c2ccc(CNC(=O)
    [C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4
    CC4)C(C)(C)C)cc2; Cc1c(scn1)c2ccc(cc2)CN
    C(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)
    C)NC(=O)C4CC4)O    		 (2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    11490
    9BX    		 1 C23 H29 Cl O5 InChI=1S/C23H29ClO5/c1-14
    (7-6-8-15(2)10-12-19(26)2
    3(4,5)29)9-11-17-21(27)18
    (13-25)16(3)20(24)22(17)2
    8/h8-10,12-13,27-29H,6-7,
    11H2,1-5H3/b12-10+,14-9-,
    15-8-;
    NCZOBEWCFSMGDM-ZTAYFTFOSA-N    		 CC(C)(C(\C=C\C(C)=[C@H]CCC(C)=[C@H]Cc1c(
    c(c(c(c1O)C=O)C)Cl)O)=O)O; CC(CCC=C(C)C=
    CC(=O)C(C)(C)O)=CCc1c(O)c(Cl)c(C)c(C=O)c
    1O; Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C=C
    C(=O)C(C)(C)O)O)C=O; Cc1c(c(c(c(c1Cl)O)C
    /C=C(/C)\CC/C=C(/C)\C=C\C(=O)C(C)(C)O)O)
    C=O; CC(/CC\C=C(C)/C=C/C(=O)C(C)(C)O)=C/
    Cc1c(O)c(Cl)c(C)c(C=O)c1O    		 3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
    11491
    9BY
    CHEMBL1403557
    ZINC000003426368    		 2 C12 H9 N3 O2 S InChI=1S/C12H9N3O2S/c16-1
    1(17)5-15-10-4-2-1-3-8(10
    )14-12(15)9-6-18-7-13-9/h
    1-4,6-7H,5H2,(H,16,17);
    QJFKGTPZZBLCJY-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(n2CC(=O)O)c3cscn3; n3c(c2n
    (c1ccccc1n2)CC(O)=O)csc3; OC(=O)Cn1c2ccc
    cc2nc1c3cscn3    		 [2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid
    11492
    9BZ
    CHEMBL5194313
    ZINC000261113641    		 3 C9 H15 N O2 S3 InChI=1S/C9H15NO2S3/c1-9(
    2)7(8(11)12)10-5(3-13)14-
    4-6(10)15-9/h5-7,13H,3-4H
    2,1-2H3,(H,11,12)/t5-,6+,
    7-/m1/s1;
    IKSIYRPSHTUWIX-DSYKOEDSSA-N    		 CC1(C(N2C(S1)CSC2CS)C(=O)O)C; CC1([C@H](
    N2[C@@H](S1)CS[C@@H]2CS)C(=O)O)C; CC1(C)
    S[CH]2CS[CH](CS)N2[CH]1C(O)=O; CC1(C)S[C
    @H]2CS[C@H](CS)N2[C@@H]1C(O)=O    		 (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid;
    L-VC26
    11493
    9C0    		 4 C17 H20 N2 O2 S InChI=1S/C17H20N2O2S/c1-1
    7(2,3)14-8-6-13(7-9-14)15
    -5-4-10-19-11-12-22(20,21
    )18-16(15)19/h4-10H,11-12
    H2,1-3H3;
    NFUZLMGYOAJDAK-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C2=CC=CN3C2=NS(=O)(=O)
    CC3; CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O
    )(=O)N=C23    		 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
    11494
    9C1    		 2 C10 H16 Cl N O6 InChI=1S/C10H16ClNO6/c11-
    3-1-2-6(14)12-7-9(16)8(15
    )5(4-13)18-10(7)17/h1-2,5
    ,7-10,13,15-17H,3-4H2,(H,
    12,14)/b2-1+/t5-,7-,8-,9-
    ,10-/m1/s1;
    LKECTNVLFDGIBK-KKRTVAFTSA-N    		 OC[CH]1O[CH](O)[CH](NC(=O)C=CCCl)[CH](O)
    [CH]1O; C(C=CC(=O)NC1C(C(C(OC1O)CO)O)O)C
    l; C(=C/CCl)\C(=O)NC1C(C(C(CO)OC1O)O)O;
    C(/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O
    C1O)CO)O)O)Cl; OC[C@H]1O[C@@H](O)[C@H](N
    C(=O)\C=C\CCl)[C@@H](O)[C@@H]1O    		 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose;
    2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucose;
    2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-D-glucose;
    2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-glucose
    11495
    9C2    		 1 C5 H13 N2 O8 P InChI=1S/C5H13N2O8P/c6-7-
    5(11)4(10)3(9)2(8)1-15-16
    (12,13)14/h2-4,8-10H,1,6H
    2,(H,7,11)(H2,12,13,14)/t
    2-,3-,4+/m1/s1;
    ZPAONOPLWIBTOD-JJYYJPOSSA-N    		 NNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)
    (O)=O; C([C@H]([C@H]([C@@H](C(=O)NN)O)O)
    O)OP(=O)(O)O; NNC(=O)[CH](O)[CH](O)[CH](
    O)CO[P](O)(O)=O; C(C(C(C(C(=O)NN)O)O)O)O
    P(=O)(O)O    		 [(2~{R},3~{R},4~{S})-5-diazanyl-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate
    11496
    9C3    		 6 C16 H18 N2 O3 S InChI=1S/C16H18N2O3S/c1-1
    2(2)21-14-7-5-13(6-8-14)1
    5-4-3-9-18-10-11-22(19,20
    )17-16(15)18/h3-9,12H,10-
    11H2,1-2H3;
    FNMSASHKBXSERE-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=
    C23; c3cc(C1=CC=CN2C1=NS(CC2)(=O)=O)ccc3
    OC(C)C; CC(C)Oc1ccc(cc1)C2=CC=CN3C2=NS(=
    O)(=O)CC3    		 9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
    11497
    9C4    		 2 C7 H12 O7 InChI=1S/C7H12O7/c8-2-1-7
    (14,6(12)13)5(11)4(10)3(2
    )9/h2-5,8-11,14H,1H2,(H,1
    2,13)/t2-,3+,4-,5+,7-/m1/
    s1;
    OLBQNCISLUABGO-LNHNIDQWSA-N    		 C1C(C(C(C(C1(C(=O)O)O)O)O)O)O; O[CH]1C[C
    ](O)([CH](O)[CH](O)[CH]1O)C(O)=O; O=C(O)
    C1(O)CC(O)C(O)C(O)C1O; C1[C@H]([C@@H](C(
    [C@@H]([C@]1(C(=O)O)O)O)O)O)O; O[C@@H]1C
    [C@@](O)([C@@H](O)[C@H](O)[C@H]1O)C(O)=O    		 (2S)-2-HYDROXY-3-EPIQUINIC ACID
    11498
    9C5    		 2 C17 H17 N3 O2 InChI=1S/C17H17N3O2/c1-20
    (10-11-21)13-8-6-12(7-9-1
    3)16-18-15-5-3-2-4-14(15)
    17(22)19-16/h2-9,21H,10-1
    1H2,1H3,(H,18,19,22);
    HRBBDVCUROQJPS-UHFFFAOYSA-N    		 CN(CCO)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
    11499
    9C6    		 6 C19 H16 N2 O3 S InChI=1S/C19H16N2O3S/c22-
    25(23)14-13-21-12-4-7-18(
    19(21)20-25)15-8-10-17(11
    -9-15)24-16-5-2-1-3-6-16/
    h1-12H,13-14H2;
    VKKLOYOLCCDGLD-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)C3=CC=CN4C3=NS(=O)(
    =O)CC4; O=[S]1(=O)CCN2C=CC=C(c3ccc(Oc4cc
    ccc4)cc3)C2=N1; N41CCS(=O)(=O)N=C1C(c2cc
    c(cc2)Oc3ccccc3)=CC=C4    		 9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
    11500
    9C8    		 2 C18 H19 N3 O InChI=1S/C18H19N3O/c1-3-2
    1(4-2)14-11-9-13(10-12-14
    )17-19-16-8-6-5-7-15(16)1
    8(22)20-17/h5-12H,3-4H2,1
    -2H3,(H,19,20,22);
    AGDCTQRHSRXCCI-UHFFFAOYSA-N    		 CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one
    11501
    9C9    		 1 C26 H29 Cl2 N7 O2 InChI=1S/C26H29Cl2N7O2/c1
    -33(2)32-24-15-35(26(37)1
    8(12-29-24)11-21-22(27)8-
    5-9-23(21)28)16-25(36)31-
    20-7-4-6-17(10-20)19-13-3
    0-34(3)14-19/h4-10,13-14,
    18H,11-12,15-16H2,1-3H3,(
    H,29,32)(H,31,36)/t18-/m1
    /s1;
    GKZIYEBJQVXMQL-GOSISDBHSA-N    		 CN(C)\N=C/1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c
    3)C(=O)[C@@H](CN/1)Cc4c(Cl)cccc4Cl; CN(C
    )N=C1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O
    )[CH](CN1)Cc4c(Cl)cccc4Cl; Cn1cc(cn1)c2c
    ccc(c2)NC(=O)CN3CC(=NN(C)C)NCC(C3=O)Cc4c
    (cccc4Cl)Cl; Cn1cc(cn1)c2cccc(c2)NC(=O)C
    N3C/C(=N/N(C)C)/NC[C@H](C3=O)Cc4c(cccc4C
    l)Cl; C1(N(CC(/NCC1Cc2c(Cl)cccc2Cl)=N/N(
    C)C)CC(=O)Nc4cc(c3cnn(C)c3)ccc4)=O    		 2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
    11502
    9CA
    CHEMBL243580
    DB07301
    ZINC000100009863    		 17 C12 H9 N InChI=1S/C12H9N/c1-3-7-11
    -9(5-1)10-6-2-4-8-12(10)1
    3-11/h1-8,13H;
    UJOBWOGCFQCDNV-UHFFFAOYSA-N    		 [nH]1c2ccccc2c3ccccc13; c1cccc3c1c2c(ccc
    c2)n3; c1ccc2c(c1)c3ccccc3[nH]2    		 9H-CARBAZOLE
    11503
    9CB    		 2 C17 H16 Cl N3 O2 InChI=1S/C17H16ClN3O2/c1-
    21(8-9-22)13-5-2-11(3-6-1
    3)16-19-15-10-12(18)4-7-1
    4(15)17(23)20-16/h2-7,10,
    22H,8-9H2,1H3,(H,19,20,23
    );
    BVRNUZUFOQOYPZ-UHFFFAOYSA-N    		 CN(CCO)c1ccc(cc1)C2=Nc3cc(ccc3C(=O)N2)Cl
    ; CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O)
    N2    		 7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
    11504
    9CC
    CHEMBL578530    		 2 C16 H20 O5 InChI=1S/C16H20O5/c1-9-3-
    2-4-12(20-9)8-13-6-10-5-1
    1(17)7-14(18)15(10)16(19)
    21-13/h5,7,9,12-13,17-18H
    ,2-4,6,8H2,1H3/t9-,12+,13
    -/m1/s1;
    WOMKDMUZNBFXKG-JIMOISOXSA-N    		 CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O; C[
    C@@H]1CCC[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C(
    =O)O2)O1; C[C@@H]1CCC[C@H](O1)C[C@H]2Cc3
    cc(cc(c3C(=O)O2)O)O; C[CH]1CCC[CH](C[CH]
    2Cc3cc(O)cc(O)c3C(=O)O2)O1; c2(cc(cc3CC(
    CC1CCCC(C)O1)OC(c23)=O)O)O    		 (3R)-6,8-dihydroxy-3-{[(2S,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
    11505
    9CD    		 1 C10 H17 N O6 InChI=1S/C10H17NO6/c1-2-3
    -6(13)11-7-9(15)8(14)5(4-
    12)17-10(7)16/h2-3,5,7-10
    ,12,14-16H,4H2,1H3,(H,11,
    13)/b3-2+/t5-,7-,8-,9-,10
    -/m1/s1;
    GANGCWNSYXFAHD-SUZWSAGVSA-N    		 C/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC
    1O)CO)O)O; OC1C(C(OC(C1O)CO)O)NC([C@H]=C
    C)=O; CC=CC(=O)NC1C(C(C(OC1O)CO)O)O; C\C
    =C\C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](
    O)[C@@H]1O; CC=CC(=O)N[CH]1[CH](O)O[CH](
    CO)[CH](O)[CH]1O    		 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose;
    2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucose;
    2-{[(2E)-but-2-enoyl]amino}-2-deoxy-D-glucose;
    2-{[(2E)-but-2-enoyl]amino}-2-deoxy-glucose
    11506
    9CE
    ZINC000020272894    		 2 C14 H11 N3 O InChI=1S/C14H11N3O/c15-11
    -7-3-1-5-9(11)13-16-12-8-
    4-2-6-10(12)14(18)17-13/h
    1-8H,15H2,(H,16,17,18);
    MDRBCQOOJMXHOC-UHFFFAOYSA-N    		 Nc1ccccc1C2=Nc3ccccc3C(=O)N2; c1ccc(c(c1
    )C2=Nc3ccccc3C(=O)N2)N    		 2-(2-aminophenyl)-3~{H}-quinazolin-4-one
    11507
    9CF
    CHEMBL4215398    		 2 C16 H20 O5 InChI=1S/C16H20O5/c1-9-3-
    2-4-12(20-9)8-13-6-10-5-1
    1(17)7-14(18)15(10)16(19)
    21-13/h5,7,9,12-13,17-18H
    ,2-4,6,8H2,1H3/t9-,12-,13
    +/m1/s1;
    WOMKDMUZNBFXKG-WQAKAFBOSA-N    		 C[C@@H]1CCC[C@@H](O1)C[C@@H]2Cc3cc(cc(c3
    C(=O)O2)O)O; CC1CCCC(O1)CC2Cc3cc(cc(c3C(
    =O)O2)O)O; C[C@@H]1CCC[C@H](C[C@@H]2Cc3c
    c(O)cc(O)c3C(=O)O2)O1; C1C(OC(CC1)C)CC2O
    C(=O)c3c(cc(cc3C2)O)O; C[CH]1CCC[CH](C[C
    H]2Cc3cc(O)cc(O)c3C(=O)O2)O1    		 (3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
    11508
    9CG
    CHEMBL1479195
    ZINC000000247810    		 4 C12 H8 O2 InChI=1S/C12H8O2/c13-12-1
    0-6-2-4-8-3-1-5-9(7-14-12
    )11(8)10/h1-6H,7H2;
    UKOVZLWSUZKTRL-UHFFFAOYSA-N    		 c1ccc3C(=O)OCc2c3c1ccc2; c1cc2cccc3c2c(c
    1)COC3=O; O=C1OCc2cccc3cccc1c23    		 1H,3H-naphtho[1,8-cd]pyran-1-one
    11509
    9CH    		 3 C20 H20 Cl2 N8 O3 InChI=1S/C20H20Cl2N8O3/c1
    -27-16-15(18(31)28(2)20(2
    7)32)30(19(24-16)29-7-5-2
    3-6-8-29)10-14-25-26-17(3
    3-14)11-3-4-12(21)13(22)9
    -11/h3-4,9,23H,5-8,10H2,1
    -2H3;
    QXCXMVYVUHVFLP-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5
    ccc(Cl)c(Cl)c5)c2C1=O; CN1c2c(n(c(n2)N3C
    CNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(
    C1=O)C    		 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione
    11510
    9CI    		 1 C25 H34 N2 O2 InChI=1S/C25H34N2O2/c28-2
    3(18-26-17-20-10-4-1-5-11
    -20)19-27-25(29)16-24(21-
    12-6-2-7-13-21)22-14-8-3-
    9-15-22/h2-3,6-9,12-15,20
    ,23-24,26,28H,1,4-5,10-11
    ,16-19H2,(H,27,29)/t23-/m
    0/s1;
    AGQFRFDHZZBREO-QHCPKHFHSA-N    		 c1ccc(cc1)C(CC(=O)NCC(CNCC2CCCCC2)O)c3cc
    ccc3; O[CH](CNCC1CCCCC1)CNC(=O)CC(c2cccc
    c2)c3ccccc3; c1ccc(cc1)C(CC(=O)NC[C@H](C
    NCC2CCCCC2)O)c3ccccc3; O[C@@H](CNCC1CCCC
    C1)CNC(=O)CC(c2ccccc2)c3ccccc3    		 N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide;
    N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide
    11511
    9CJ
    CHEMBL3775272
    ZINC000263620950    		 2 C21 H18 N2 O5 InChI=1S/C21H18N2O5/c1-28
    -16-4-2-3-13(9-16)10-20(2
    5)23-15-5-6-19(24)17(12-1
    5)18-11-14(21(26)27)7-8-2
    2-18/h2-9,11-12,24H,10H2,
    1H3,(H,23,25)(H,26,27);
    QSWJSOQQNWMPME-UHFFFAOYSA-N    		 COc1cccc(CC(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C
    (O)=O)c1; COc1cccc(c1)CC(=O)Nc2ccc(c(c2)
    c3cc(ccn3)C(=O)O)O    		 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
    11512
    9CK    		 0 C19 H22 Br N5 O2 InChI=1S/C19H22BrN5O2/c20
    -16-4-1-2-5-17(16)24-10-3
    -11-25(24)18(26)13-23-19(
    27)22-12-14-6-8-15(21)9-7
    -14/h1-2,4-9H,3,10-13,21H
    2,(H2,22,23,27);
    CDUGYVAEBXUUHW-UHFFFAOYSA-N    		 Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)c
    c1; c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3cc
    c(cc3)N)Br    		 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea
    11513
    9CL
    CHEMBL498878
    ZINC000001586371    		 2 C7 H7 Cl InChI=1S/C7H7Cl/c8-6-7-4-
    2-1-3-5-7/h1-5H,6H2;
    KCXMKQUNVWSEMD-UHFFFAOYSA-N    		 ClCc1ccccc1; c1ccc(cc1)CCl (chloromethyl)benzene
    11514
    9CM
    CHEMBL3140306
    ZINC000103245006    		 1 C8 H11 N3 O6 S InChI=1S/C8H11N3O6S/c1-4-
    2-5(7(9)12)10-3-6(4)11(8(
    10)13)17-18(14,15)16/h2,5
    -6H,3H2,1H3,(H2,9,12)(H,1
    4,15,16)/t5-,6-/m0/s1;
    WHFPRPRSXFJXMN-WDSKDSINSA-N    		 CC1=C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)
    C(=O)N; CC1=CC(N2CC1N(C2=O)OS(=O)(=O)O)C
    (=O)N; CC1=C[C@H]([N@]2C[C@@H]1N(O[S](O)
    (=O)=O)C2=O)C(N)=O; C1(=CC(C(N)=O)N2CC1N
    (C2=O)OS(=O)(O)=O)C; CC1=C[CH]([N]2C[CH]
    1N(O[S](O)(=O)=O)C2=O)C(N)=O    		 (2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
    11515
    9CO    		 1 C39 H40 Co N8 O4 S InChI=1S/C39H40N8O3S.Co.H
    2O/c48-36(20-2-1-16-32-37
    -31(26-51-32)46-38(49)47-
    37)43-24-11-25-50-39(33-1
    7-5-8-23-42-33,34-18-9-14
    -29(44-34)27-12-3-6-21-40
    -27)35-19-10-15-30(45-35)
    28-13-4-7-22-41-28;;/h3-1
    0,12-15,17-19,21-23,31-32
    ,37H,1-2,11,16,20,24-26H2
    ,(H,43,48)(H2,46,47,49);;
    1H2/q;+1;/p-1/t31-,32-,37
    -;;/m0../s1;
    NCFCRPQXVBNPES-LKZHLUJJSA-M    		 C1C2C(C(S1)CCCCC(=O)NCCCOC34C5=[N]6C(=CC
    =C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3
    =[N]81)([N]1=CC=CC=C41)[O])C=CC=C7)NC(=O
    )N2; O.[Co].O=C(CCCC[C@@H]1SC[C@@H]2NC(=
    O)N[C@H]12)NCCCO[C@@](c3ccccn3)(c4cccc(n
    4)c5ccccn5)c6cccc(n6)c7ccccn7; O.[Co].O=
    C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCO[C]
    (c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)
    c7ccccn7; C1[C@H]2[C@@H]([C@@H](S1)CCCCC
    (=O)NCCCO[C@]34C5=[N]6C(=CC=C5)C7=[N]([C
    o]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=
    CC=CC=C41)[O])C=CC=C7)NC(=O)N2    		 [CoBr(appy)-Biot]Br
    11516
    9CP    		 1 C8 H13 N3 O6 S InChI=1S/C8H13N3O6S/c1-5-
    2-7(8(9)13)11(4-12)3-6(5)
    10-17-18(14,15)16/h2,4,6-
    7,10H,3H2,1H3,(H2,9,13)(H
    ,14,15,16)/t6-,7-/m0/s1;
    XVMABMMPQCPJKI-BQBZGAKWSA-N    		 CC1=C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(
    =O)N; CC1=C[C@H](N(C[C@@H]1NO[S](O)(=O)=
    O)C=O)C(N)=O; C1(C=C(C)C(CN1C=O)NOS(O)(=
    O)=O)C(=O)N; CC1=CC(N(CC1NOS(=O)(=O)O)C=
    O)C(=O)N; CC1=C[CH](N(C[CH]1NO[S](O)(=O)
    =O)C=O)C(N)=O    		 (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
    11517
    9CQ
    CHEMBL3794132
    ZINC000584905496    		 1 C18 H18 N4 O InChI=1S/C18H18N4O/c1-22(
    2)16(23)11-12-7-9-13(10-8
    -12)17-14-5-3-4-6-15(14)2
    0-18(19)21-17/h3-10H,11H2
    ,1-2H3,(H2,19,20,21);
    IYSIGMIQNYJRNC-UHFFFAOYSA-N    		 CN(C)C(=O)Cc1ccc(cc1)c2c3ccccc3nc(n2)N;
    CN(C)C(=O)Cc1ccc(cc1)c2nc(N)nc3ccccc23    		 2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE
    11518
    9CR
    CHEMBL705
    DB00523
    ZINC000012661824    		 41 C20 H28 O2 InChI=1S/C20H28O2/c1-15(8
    -6-9-16(2)14-19(21)22)11-
    12-18-17(3)10-7-13-20(18,
    4)5/h6,8-9,11-12,14H,7,10
    ,13H2,1-5H3,(H,21,22)/b9-
    6+,12-11+,15-8-,16-14+;
    SHGAZHPCJJPHSC-ZVCIMWCZSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C
    )C; CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(O)=O)
    C(C)(C)CCC1; O=C(O)\C=C(\C=C\C=C(/C=C/C1
    =C(C)CCCC1(C)C)C)C; CC1=C(C=CC(C)=CC=CC(
    C)=CC(O)=O)C(C)(C)CCC1; CC1=C(C(CCC1)(C)
    C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C    		 (9cis)-retinoic acid
    11519
    9CS
    CHEMBL176
    DB13673
    ZINC000053132258    		 32 C18 H37 N5 O10 InChI=1S/C18H37N5O10/c19-
    2-6-11(26)12(27)9(23)17(3
    0-6)32-15-4(20)1-5(21)16(
    14(15)29)33-18-13(28)8(22
    )10(25)7(3-24)31-18/h4-18
    ,24-29H,1-3,19-23H2/t4-,5
    +,6+,7+,8-,9+,10+,11+,12+
    ,13+,14-,15+,16-,17+,18+/
    m0/s1;
    SKKLOUVUUNMCJE-FQSMHNGLSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C
    @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N
    )O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O
    3)CN)O)O)N)N; NC[CH]1O[CH](O[CH]2[CH](N)
    C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](
    N)[CH]3O)[CH]2O)[CH](N)[CH](O)[CH]1O; C1
    C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3
    C(C(C(C(O3)CN)O)O)N)N; O(C2C(O)C(OC1OC(C
    N)C(O)C(O)C1N)C(N)CC2N)C3OC(C(O)C(N)C3O)
    CO; NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@
    @H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C
    @H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[
    C@@H]1O    		 (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE;
    Kanamycin B;
    Bekanamycin
    11520
    9CT    		 2 C23 H26 N4 O4 InChI=1S/C23H26N4O4/c1-4-
    22(28)24-20-8-6-5-7-19(20
    )23(29)25-21-13-16(26-27-
    21)10-9-15-11-17(30-2)14-
    18(12-15)31-3/h5-8,11-14H
    ,4,9-10H2,1-3H3,(H,24,28)
    (H2,25,26,27,29);
    KYCYQUFXRBXHGL-UHFFFAOYSA-N    		 CCC(=O)Nc1ccccc1C(=O)Nc2cc(n[nH]2)CCc3cc
    (cc(c3)OC)OC; CCC(=O)Nc1ccccc1C(=O)Nc2[n
    H]nc(CCc3cc(OC)cc(OC)c3)c2    		 ~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide
    11521
    9CU
    CHEMBL4211492    		 2 C16 H20 O5 InChI=1S/C16H20O5/c1-9-3-
    2-4-12(20-9)8-13-6-10-5-1
    1(17)7-14(18)15(10)16(19)
    21-13/h5,7,9,12-13,17-18H
    ,2-4,6,8H2,1H3/t9-,12-,13
    -/m1/s1;
    WOMKDMUZNBFXKG-OASPWFOLSA-N    		 CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O; C[
    C@@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=
    O)O2)O1; CC3CCCC(CC1Cc2c(C(O1)=O)c(cc(c2
    )O)O)O3; C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(
    O)c3C(=O)O2)O1; C[C@@H]1CCC[C@@H](O1)C[C
    @H]2Cc3cc(cc(c3C(=O)O2)O)O    		 (3R)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
    11522
    9CV
    CHEMBL4163172
    ZINC000584905490    		 2 C30 H31 F N6 O2 InChI=1S/C30H31FN6O2/c1-3
    2-30(38)22-18-26(34-19-21
    -10-11-25(31)27(17-21)39-
    24-7-3-2-4-8-24)29(35-20-
    22)36-23-12-15-37(16-13-2
    3)28-9-5-6-14-33-28/h2-11
    ,14,17-18,20,23,34H,12-13
    ,15-16,19H2,1H3,(H,32,38)
    (H,35,36);
    DAYAIOIYCDOBQR-UHFFFAOYSA-N    		 CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4c
    cc(F)c(Oc5ccccc5)c4)c1; CNC(=O)c1cc(c(nc
    1)NC2CCN(CC2)c3ccccn3)NCc4ccc(c(c4)Oc5cc
    ccc5)F    		 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
    11523
    9CW    		 1 C28 H44 O4 InChI=1S/C28H44O4/c1-17-2
    0(15-21(29)16-24(17)30)9-
    8-19-7-6-14-28(5)22(10-11
    -23(19)28)18(2)25-12-13-2
    6(32-25)27(3,4)31/h8-9,18
    ,21-26,29-31H,1,6-7,10-16
    H2,2-5H3/b19-8+,20-9-/t18
    -,21+,22+,23-,24-,25-,26-
    ,28+/m0/s1;
    DDIWZQGTNVZJGO-CWBZVJFYSA-N    		 CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)
    C4CCC(O4)C(C)(C)O; C[C@H]([C@@H]1CC[C@H]
    (O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23C
    )=C/C=C4/C[C@@H](O)C[C@H](O)C4=C; C[CH](
    [CH]1CC[CH](O1)C(C)(C)O)[CH]2CC[CH]3C(CC
    C[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C; C[C@
    @H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/
    3\C[C@H](C[C@@H](C3=C)O)O)C)[C@@H]4CC[C@
    H](O4)C(C)(C)O
    11524
    9CX
    CHEMBL4206602
    ZINC000005751964    		 2 C16 H20 O5 InChI=1S/C16H20O5/c1-9-3-
    2-4-12(20-9)8-13-6-10-5-1
    1(17)7-14(18)15(10)16(19)
    21-13/h5,7,9,12-13,17-18H
    ,2-4,6,8H2,1H3/t9-,12+,13
    -/m0/s1;
    WOMKDMUZNBFXKG-BIMULSAOSA-N    		 CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O; C[
    C@H]1CCC[C@@H](O1)C[C@@H]2Cc3cc(cc(c3C(=
    O)O2)O)O; C1(=O)OC(Cc2c1c(cc(c2)O)O)CC3C
    CCC(O3)C; C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc
    (O)c3C(=O)O2)O1; C[C@H]1CCC[C@H](C[C@@H]
    2Cc3cc(O)cc(O)c3C(=O)O2)O1    		 (3S)-6,8-dihydroxy-3-{[(2R,6S)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
    11525
    9CY
    CHEMBL4467869
    ZINC000063298345    		 1 C21 H20 N2 O2 InChI=1S/C21H20N2O2/c24-1
    5-20(14-16-4-2-1-3-5-16)2
    3-21(25)19-8-6-17(7-9-19)
    18-10-12-22-13-11-18/h1-1
    3,20,24H,14-15H2,(H,23,25
    )/t20-/m0/s1;
    YVKVSKQNYIHXPX-FQEVSTJZSA-N    		 OC[CH](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc
    3; n3ccc(c1ccc(cc1)C(=O)NC(Cc2ccccc2)CO)
    cc3; c1ccc(cc1)CC(CO)NC(=O)c2ccc(cc2)c3c
    cncc3; c1ccc(cc1)C[C@@H](CO)NC(=O)c2ccc(
    cc2)c3ccncc3; OC[C@H](Cc1ccccc1)NC(=O)c2
    ccc(cc2)c3ccncc3    		 N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide
    11526
    9CZ    		 1 C28 H44 O4 InChI=1S/C28H44O4/c1-17-2
    0(15-21(29)16-24(17)30)9-
    8-19-7-6-14-28(5)22(10-11
    -23(19)28)18(2)25-12-13-2
    6(32-25)27(3,4)31/h8-9,18
    ,21-26,29-31H,1,6-7,10-16
    H2,2-5H3/b19-8+,20-9-/t18
    -,21+,22+,23-,24-,25-,26+
    ,28+/m0/s1;
    DDIWZQGTNVZJGO-XOJGNBOJSA-N    		 CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)
    C4CCC(O4)C(C)(C)O; C[C@H]([C@@H]1CC[C@@H
    ](O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23
    C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C; C[CH]
    ([CH]1CC[CH](O1)C(C)(C)O)[CH]2CC[CH]3C(C
    CC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C; C[C
    @@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C
    /3\C[C@H](C[C@@H](C3=C)O)O)C)[C@@H]4CC[C
    @@H](O4)C(C)(C)O
    11527
    9D0
    CHEMBL4517402    		 4 C23 H30 N4 O2 S InChI=1S/C23H30N4O2S/c1-2
    -3-4-5-6-7-12-24-13-17-8-
    10-18(11-9-17)14-25-21(28
    )19-15-30-23-20(19)22(29)
    26-16-27-23/h8-11,15-16,2
    4H,2-7,12-14H2,1H3,(H,25,
    28)(H,26,27,29);
    SZWXXUKSELBLQK-UHFFFAOYSA-N    		 CCCCCCCCNCc1ccc(CNC(=O)c2csc3N=CNC(=O)c2
    3)cc1; CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3
    c2C(=O)NC=N3    		 N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
    11528
    9D1    		 1 C25 H26 N4 O S InChI=1S/C25H26N4OS/c30-2
    2-5-3-4-19(16-22)18-29(15
    -14-28-12-1-2-13-28)25-27
    -23-7-6-21(17-24(23)31-25
    )20-8-10-26-11-9-20/h3-11
    ,16-17,30H,1-2,12-15,18H2;
    HCJQJVYIAVXTLD-UHFFFAOYSA-N    		 c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3
    )c5ccncc5; Oc1cccc(CN(CCN2CCCC2)c3sc4cc(
    ccc4n3)c5ccncc5)c1; N1(CCCC1)CCN(c3sc2cc
    (ccc2n3)c4ccncc4)Cc5cccc(O)c5    		 3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol
    11529
    9D2
    CHEMBL3185136
    ZINC000000388288    		 10 C6 H14 O3 InChI=1S/C6H14O3/c1-2-6(3
    -7,4-8)5-9/h7-9H,2-5H2,1H
    3;
    ZJCCRDAZUWHFQH-UHFFFAOYSA-N    		 CCC(CO)(CO)CO 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
    11530
    9D3
    CHEMBL4439772    		 1 C19 H22 N4 O2 S InChI=1S/C19H22N4O2S/c1-3
    -23(4-2)10-14-7-5-13(6-8-
    14)9-20-17(24)15-11-26-19
    -16(15)18(25)21-12-22-19/
    h5-8,11-12H,3-4,9-10H2,1-
    2H3,(H,20,24)(H,21,22,25);
    SNPTXDKRQKLKGA-UHFFFAOYSA-N    		 CCN(CC)Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)
    cc1; CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(
    =O)NC=N3    		 N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
    11531
    9D4    		 1 C19 H14 F N3 S InChI=1S/C19H14FN3S/c20-1
    6-3-1-2-13(10-16)12-22-19
    -23-17-5-4-15(11-18(17)24
    -19)14-6-8-21-9-7-14/h1-1
    1H,12H2,(H,22,23);
    KCSSSFZRQGBLKE-UHFFFAOYSA-N    		 Fc1cccc(CNc2sc3cc(ccc3n2)c4ccncc4)c1; c1
    cc(cc(c1)F)CNc2nc3ccc(cc3s2)c4ccncc4; n3
    c2ccc(c1ccncc1)cc2sc3NCc4cccc(F)c4    		 N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine
    11532
    9D5
    ZINC000009221134    		 2 C17 H19 N3 O2 InChI=1S/C17H19N3O2/c1-20
    (10-11-21)13-8-6-12(7-9-1
    3)16-18-15-5-3-2-4-14(15)
    17(22)19-16/h2-9,16,18,21
    H,10-11H2,1H3,(H,19,22)/t
    16-/m0/s1;
    CLTNWAARAUSMKT-INIZCTEOSA-N    		 CN(CCO)c1ccc(cc1)C2Nc3ccccc3C(=O)N2; CN(
    CCO)c1ccc(cc1)[CH]2NC(=O)c3ccccc3N2; CN(
    CCO)c1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2    		 2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one
    11533
    9D6
    CHEMBL4435700    		 1 C23 H28 N4 O2 S InChI=1S/C23H28N4O2S/c1-2
    -27(18-6-4-3-5-7-18)13-17
    -10-8-16(9-11-17)12-24-21
    (28)19-14-30-23-20(19)22(
    29)25-15-26-23/h8-11,14-1
    5,18H,2-7,12-13H2,1H3,(H,
    24,28)(H,25,26,29);
    VDWQEXVBMIBDPI-UHFFFAOYSA-N    		 CCN(Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
    )C4CCCCC4; C1CCCCC1N(Cc2ccc(cc2)CNC(c4c3
    c(N=CNC3=O)sc4)=O)CC; CCN(Cc1ccc(cc1)CNC
    (=O)c2csc3c2C(=O)NC=N3)C4CCCCC4    		 N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
    11534
    9D7    		 1 C33 H20 N4 O2 Zn InChI=1S/C33H21N4O2.Zn/c3
    8-33(39)22-8-6-21(7-9-22)
    32-29-16-12-25(36-29)18-2
    3-10-14-27(34-23)31(20-4-
    2-1-3-5-20)28-15-11-24(35
    -28)19-26-13-17-30(32)37-
    26;/h1-19H,(H2-,34,35,36,
    37,38,39);/q-1;+2/p-1/b23
    -18-,24-19-,25-18-,26-19-
    ,31-27-,31-28-,32-29-,32-
    30-;;
    BQOXGOKXDBIPTM-LTTHWXANSA-M    		 c1ccc(cc1)C2=C3C=CC4=CC5=[N]6C(=C(c7ccc8
    n7[Zn]6(N43)[N]9=C2C=CC9=C8)c1ccc(cc1)C(
    =O)O)C=C5; OC(=O)c1ccc(cc1)C2=C3C=CC(=N3
    )C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Z
    n][N@]45)C=C7; C1=CC=3N2=C1C(=C7N6[Zn]25
    n4c(ccc4C=3)C(=C8N5=C(C=C6C=C7)C=C8)c9cc
    c(cc9)C(O)=O)c%10ccccc%10; OC(=O)c1ccc(c
    c1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7
    =NC(=Cc8ccc2n8[Zn][N]45)C=C7    		 [4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc
    11535
    9D8
    CHEMBL5186508    		 2 C23 H23 Cl N2 O3 S InChI=1S/C23H23ClN2O3S/c1
    -2-15-26(17-18-7-4-3-5-8-
    18)23(27)19-11-13-22(14-1
    2-19)30(28,29)25-21-10-6-
    9-20(24)16-21/h3-14,16,25
    H,2,15,17H2,1H3;
    VMGWOAVOASXXIH-UHFFFAOYSA-N    		 CCCN(Cc1ccccc1)C(=O)c2ccc(cc2)S(=O)(=O)N
    c3cccc(c3)Cl; CCCN(Cc1ccccc1)C(=O)c2ccc(
    cc2)[S](=O)(=O)Nc3cccc(Cl)c3    		 4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide
    11536
    9D9
    CHEMBL236709
    ZINC000028823715    		 3 C11 H15 F2 N4 O4 P InChI=1S/C11H15F2N4O4P/c1
    2-11(13,22(19,20)21)4-2-1
    -3-6-5-15-8-7(6)16-10(14)
    17-9(8)18/h5,15H,1-4H2,(H
    2,19,20,21)(H3,14,16,17,1
    8);
    OISKFAFOKMNXNK-UHFFFAOYSA-N    		 c1c(c2c([nH]1)C(=O)NC(=N2)N)CCCCC(F)(F)P
    (=O)(O)O; NC1=Nc2c(CCCCC(F)(F)[P](O)(O)=
    O)c[nH]c2C(=O)N1; OP(O)(=O)C(CCCCc1c2c(n
    c1)C(NC(=N2)N)=O)(F)F    		 [5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid;
    DFPP-DG
    11537
    9DA
    DB03506
    ZINC000001575342    		 4 C6 H6 N4 InChI=1S/C6H6N4/c7-6-5-4(
    1-2-8-5)9-3-10-6/h1-3,8H,
    (H2,7,9,10);
    YRVFQPBPZCRUDX-UHFFFAOYSA-N    		 c1c[nH]c2c1ncnc2N; Nc1ncnc2cc[nH]c12; n1
    c(c2c(nc1)ccn2)N    		 9-DEAZAADENINE
    11538
    9DB
    CHEMBL3990456
    DB12611
    ZINC000100001820    		 1 C22 H25 N7 O2 InChI=1S/C22H25N7O2/c1-29
    -11-13(9-25-29)20-16-10-2
    4-28-21(30)15-7-14(8-17(2
    7-20)18(15)16)26-22(31)19
    (23)12-5-3-2-4-6-12/h7-12
    ,19,27H,2-6,23H2,1H3,(H,2
    6,31)(H,28,30)/t19-/m1/s1;
    NDEXUOWTGYUVGA-LJQANCHMSA-N    		 Cn1cc(cn1)c2c3c4c(cc(cc4[nH]2)NC(=O)C(C5
    CCCCC5)N)C(=O)NN=C3; Cn1cc(cn1)c2c3c4c(c
    c(cc4[nH]2)NC(=O)[C@@H](C5CCCCC5)N)C(=O)
    NN=C3; Cn1cc(cn1)c2[nH]c3cc(NC(=O)[C@H](
    N)C4CCCCC4)cc5C(=O)NN=Cc2c35; Cn1cc(cn1)
    c2[nH]c3cc(NC(=O)[CH](N)C4CCCCC4)cc5C(=O
    )NN=Cc2c35    		 (2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide
    11539
    9DC
    ZINC000000901552    		 1 C3 H8 O S2 InChI=1S/C3H8OS2/c4-1-3(6
    )2-5/h3-6H,1-2H2/t3-/m0/s
    1;
    WQABCVAJNWAXTE-VKHMYHEASA-N    		 OC[C@H](S)CS; C(C(CS)S)O; OC[CH](S)CS; C
    ([C@@H](CS)S)O; OCC(S)CS    		 (2S)-2,3-disulfanylpropan-1-ol
    11540
    9DE
    CHEMBL1865103
    ZINC000000869729    		 1 C12 H11 Br N2 O4 S2 InChI=1S/C12H11BrN2O4S2/c
    13-9-1-5-12(6-2-9)21(18,1
    9)15-10-3-7-11(8-4-10)20(
    14,16)17/h1-8,15H,(H2,14,
    16,17);
    NLJFWGABSSGIJO-UHFFFAOYSA-N    		 c1cc(ccc1NS(=O)(=O)c2ccc(cc2)Br)S(=O)(=O
    )N; N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc(
    Br)cc2)cc1    		 4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide
    11541
    9DF    		 56 C27 H33 F3 N4 O3 InChI=1S/C27H33F3N4O3/c1-
    3-18(2)24-25(36)32(16-20-
    10-6-9-19-8-4-5-11-21(19)
    20)17-22-33(15-12-23(35)3
    4(22)24)26(37)31-14-7-13-
    27(28,29)30/h4-6,8-11,18,
    22,24H,3,7,12-17H2,1-2H3,
    (H,31,37)/t18-,22+,24-/m0
    /s1;
    KQOUYKFBWWUWOZ-ANJVHQHFSA-N    		 CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC(
    F)(F)F)Cc3cccc4c3cccc4; CC[CH](C)[CH]1N2
    [CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(
    =O)NCCCC(F)(F)F; CC[C@H](C)[C@H]1C(=O)N(
    C[C@H]2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)Cc3c
    ccc4c3cccc4; CC[C@H](C)[C@@H]1N2[C@H](CN
    (Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCC
    C(F)(F)F    		 (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
    11542
    9DG
    CHEMBL367746
    DB04356
    ZINC000100004977    		 12 C6 H6 N4 O InChI=1S/C6H6N4O/c7-6-9-3
    -1-2-8-4(3)5(11)10-6/h1-2
    ,8H,(H3,7,9,10,11);
    FFYPRJYSJODFFD-UHFFFAOYSA-N    		 NC1=Nc2cc[nH]c2C(=O)N1; c1c[nH]c2c1N=C(N
    C2=O)N; O=C1c2c(N=C(N1)N)ccn2    		 9-DEAZAGUANINE
    11543
    9DH
    CHEMBL1325849
    ZINC000003335725    		 1 C15 H17 N3 O3 S InChI=1S/C15H17N3O3S/c1-1
    8(13-5-3-2-4-6-13)11-15(1
    9)17-12-7-9-14(10-8-12)22
    (16,20)21/h2-10H,11H2,1H3
    ,(H,17,19)(H2,16,20,21);
    MQSDUMCFPHSRSY-UHFFFAOYSA-N    		 CN(CC(=O)Nc1ccc(cc1)[S](N)(=O)=O)c2ccccc
    2; CN(CC(=O)Nc1ccc(cc1)S(=O)(=O)N)c2cccc
    c2    		 2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide
    11544
    9DI
    DB02796    		 3 C11 H13 N3 O5 InChI=1S/C11H13N3O5/c15-2
    -5-8(16)9(17)10(19-5)4-1-
    12-7-6(4)13-3-14-11(7)18/
    h1,3,5,8-10,12,15-17H,2H2
    ,(H,13,14,18)/t5-,8-,9-,1
    0+/m1/s1;
    WKDMPDYUJKSXBW-KBHCAIDQSA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)c2c[nH]c3C(=O
    )NC=Nc23; c1c(c2c([nH]1)C(=O)NC=N2)[C@H]
    3[C@@H]([C@@H]([C@H](O3)CO)O)O; O=C1NC=N
    c2c1ncc2C3OC(CO)C(O)C3O; c1c(c2c([nH]1)C
    (=O)NC=N2)C3C(C(C(O3)CO)O)O; OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc
    23    		 9-DEAZAINOSINE
    11545
    9DJ
    CHEMBL4216044    		 6 C24 H25 N3 O2 InChI=1S/C24H25N3O2/c1-27
    (19-8-3-2-4-9-19)20-10-11
    -21-17(14-20)6-5-7-18(21)
    15-26-23-16-25-13-12-22(2
    3)24(28)29/h2-4,8-14,16,1
    8,26H,5-7,15H2,1H3,(H,28,
    29)/t18-/m0/s1;
    XSMABFRQESMONQ-SFHVURJKSA-N    		 CN(c1ccccc1)c2ccc3[CH](CCCc3c2)CNc4cnccc
    4C(O)=O; CN(c1ccccc1)c2ccc3c(c2)CCCC3CNc
    4cnccc4C(=O)O; CN(c1ccccc1)c2ccc3[C@@H](
    CCCc3c2)CNc4cnccc4C(O)=O; c1cc(C(O)=O)c(
    cn1)NCC2CCCc3c2ccc(c3)N(c4ccccc4)C; CN(c
    1ccccc1)c2ccc3c(c2)CCC[C@H]3CNc4cnccc4C(
    =O)O    		 3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid
    11546
    9DK    		 0 C10 H15 N3 O3 InChI=1S/C10H15N3O3/c1-10
    (2,9(15)16)8(14)12-4-3-7-
    5-11-6-13-7/h5-6H,3-4H2,1
    -2H3,(H,11,13)(H,12,14)(H
    ,15,16);
    OLRNECHDEZIYJP-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCc1c[nH]cn1)C(=O)O; CC(C)(C
    (O)=O)C(=O)NCCc1c[nH]cn1    		 3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid
    11547
    9DL    		 1 C14 H21 N3 O3 InChI=1S/C14H21N3O3/c1-17
    (10-6-5-9-13(18)16-20)11-
    14(19)15-12-7-3-2-4-8-12/
    h2-4,7-8,20H,5-6,9-11H2,1
    H3,(H,15,19)(H,16,18);
    ZPXKDKFZPZUKPI-UHFFFAOYSA-N    		 CN(CCCCC(=O)NO)CC(=O)Nc1ccccc1; O=C(Nc1c
    cccc1)CN(C)CCCCC(=O)NO    		 5-[(2-anilino-2-oxoethyl)(methyl)amino]-N-hydroxypentanamide
    11548
    9DN
    ZINC000000642982    		 6 C16 H19 N3 O5 S InChI=1S/C16H19N3O5S/c1-1
    9(2)13-7-3-6-11-10(13)5-4
    -8-14(11)25(23,24)18-12(1
    6(21)22)9-15(17)20/h3-8,1
    2,18H,9H2,1-2H3,(H2,17,20
    )(H,21,22)/t12-/m0/s1;
    LRBOEWHGZIFPKV-LBPRGKRZSA-N    		 CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CC(N
    )=O)C(O)=O; O=C(N)CC(C(=O)O)NS(=O)(=O)c1
    cccc2c1cccc2N(C)C; CN(C)c1cccc2c1cccc2S(
    =O)(=O)NC(CC(=O)N)C(=O)O; CN(C)c1cccc2c1
    cccc2[S](=O)(=O)N[C@@H](CC(N)=O)C(O)=O;
    CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CC(=
    O)N)C(=O)O    		 DANSYL-L-ASPARAGINE
    11549
    9DO    		 1 C32 H37 F N4 O5 InChI=1S/C32H37FN4O5/c1-4
    2-19-29(38)22-8-4-20(5-9-
    22)2-3-21-6-10-23(11-7-21
    )30(39)35-17-27-15-26(18-
    37(27)32(41)24-12-13-24)3
    6-31(40)28-14-25(33)16-34
    -28/h4-11,24-29,34,38H,12
    -19H2,1H3,(H,35,39)(H,36,
    40)/t25-,26+,27+,28-,29+/
    m0/s1;
    IKKZQZOORIUDON-MLZSXWJDSA-N    		 COC[C@H](c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[
    C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C
    [C@@H](CN5)F)O; COC[CH](O)c1ccc(cc1)C#Cc
    2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4
    )NC(=O)[CH]5C[CH](F)CN5; COCC(c1ccc(cc1)
    C#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C4CC4)N
    C(=O)C5CC(CN5)F)O; COC[C@@H](O)c1ccc(cc1
    )C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=
    O)C4CC4)NC(=O)[C@@H]5C[C@H](F)CN5    		 (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[(1S)-2-methoxy-1-oxidanyl-ethyl]phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide;
    (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-1-hydroxy-2-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
    11550
    9DP
    ZINC000036479542    		 1 C24 H25 Cl2 N5 O3 InChI=1S/C24H25Cl2N5O3/c1
    -24(2,3)19-11-20(29-23(34
    )28-17-6-4-5-16(25)21(17)
    26)31(30-19)15-8-7-13-12-
    27-18(22(32)33)10-14(13)9
    -15/h4-9,11,18,27H,10,12H
    2,1-3H3,(H,32,33)(H2,28,2
    9,34)/t18-/m0/s1;
    CMUVVEBHULJOFP-SFHVURJKSA-N    		 Clc1cccc(c1Cl)NC(=O)Nc4cc(nn4c2ccc3c(c2)
    CC(C(=O)O)NC3)C(C)(C)C; CC(C)(C)c1cc(n(n
    1)c2ccc3c(c2)C[C@H](NC3)C(=O)O)NC(=O)Nc4
    cccc(c4Cl)Cl; CC(C)(C)c1cc(n(n1)c2ccc3c(
    c2)CC(NC3)C(=O)O)NC(=O)Nc4cccc(c4Cl)Cl;
    CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)
    c3ccc4CN[CH](Cc4c3)C(O)=O; CC(C)(C)c1cc(
    NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccc4CN[C@@H
    ](Cc4c3)C(O)=O    		 (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
    11551
    9DQ
    CHEMBL357426
    ZINC000005502359    		 0 C4 H7 N5 O2 InChI=1S/C4H7N5O2/c5-2(4(
    10)11)1-3-6-8-9-7-3/h2H,1
    ,5H2,(H,10,11)(H,6,7,8,9)
    /t2-/m0/s1;
    UHDMAEPGMOIEHH-REOHCLBHSA-N    		 N[CH](Cc1[nH]nnn1)C(O)=O; N[C@@H](Cc1[nH
    ]nnn1)C(O)=O; C(c1[nH]nnn1)[C@@H](C(=O)O
    )N; C(c1[nH]nnn1)C(C(=O)O)N    		 (2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid
    11552
    9DR
    CHEMBL3219804
    ZINC000095921194    		 4 C21 H21 N5 O InChI=1S/C21H21N5O/c1-3-1
    9-18(20(22)26-21(23)25-19
    )6-4-5-14-11-16(13-17(12-
    14)27-2)15-7-9-24-10-8-15
    /h7-13H,3,5H2,1-2H3,(H4,2
    2,23,25,26);
    COHGVYNMDPBQFR-UHFFFAOYSA-N    		 n3c(c(C#CCc2cc(c1ccncc1)cc(OC)c2)c(nc3N)
    N)CC; CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)
    c3ccncc3; CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(
    c2)OC)c3ccncc3    		 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
    11553
    9DS
    CHEMBL1230668
    ZINC000002545088    		 2 C15 H18 N2 O4 S InChI=1S/C15H18N2O4S/c1-1
    6(2)13-8-4-7-12-11(13)6-5
    -9-14(12)22(20,21)17(3)10
    -15(18)19/h4-9H,10H2,1-3H
    3,(H,18,19);
    BRLJKBOXIVONAG-UHFFFAOYSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)[N@@](C)CC(=
    O)O; CN(C)c1cccc2c1cccc2[S](=O)(=O)N(C)C
    C(O)=O; O=C(O)CN(C)S(=O)(=O)c1cccc2c1ccc
    c2N(C)C; CN(C)c1cccc2c1cccc2S(=O)(=O)N(C
    )CC(=O)O    		 DANSYL-L-SARCOSINE
    11554
    9DT
    ZINC000041207457    		 0 C10 H12 F N O2 InChI=1S/C10H12FNO2/c1-10
    (12,9(13)14)6-7-4-2-3-5-8
    (7)11/h2-5H,6,12H2,1H3,(H
    ,13,14)/t10-/m0/s1;
    MXECDVKIKUSSNC-JTQLQIEISA-N    		 CC(Cc1ccccc1F)(C(=O)O)N; C[C@](N)(Cc1ccc
    cc1F)C(O)=O; C[C@](Cc1ccccc1F)(C(=O)O)N;
    C[C](N)(Cc1ccccc1F)C(O)=O    		 (2~{S})-2-azanyl-3-(2-fluorophenyl)-2-methyl-propanoic acid
    11555
    9DU
    CHEMBL3100077    		 1 C11 H15 N O S InChI=1S/C11H15NOS/c1-9(8
    -14)11(13)12-7-10-5-3-2-4
    -6-10/h2-6,9,14H,7-8H2,1H
    3,(H,12,13)/t9-/m0/s1;
    OOFLQSFFPITNLC-VIFPVBQESA-N    		 CC(CS)C(=O)NCc1ccccc1; C[C@@H](CS)C(=O)N
    Cc1ccccc1; C[CH](CS)C(=O)NCc1ccccc1    		 (2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide
    11556
    9DW    		 0 C18 H21 N O3 InChI=1S/C18H21NO3/c1-3-1
    3-11-15(22-2)8-9-16(13)14
    -6-4-12(5-7-14)10-17(19)1
    8(20)21/h4-9,11,17H,3,10,
    19H2,1-2H3,(H,20,21)/t17-
    /m0/s1;
    WLVXKTIBRNXBIF-KRWDZBQOSA-N    		 CCc1cc(ccc1c2ccc(cc2)C[C@@H](C(=O)O)N)OC
    ; CCc1cc(OC)ccc1c2ccc(C[CH](N)C(O)=O)cc2
    ; CCc1cc(OC)ccc1c2ccc(C[C@H](N)C(O)=O)cc
    2; CCc1cc(ccc1c2ccc(cc2)CC(C(=O)O)N)OC    		 (2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid
    11557
    9DX
    ZINC000035837997    		 2 C11 H17 N O7 InChI=1S/C11H17NO7/c12-5(
    9(14)15)3-11(10(16)17)4-7
    -8(19-11)6(13)1-2-18-7/h5
    -8,13H,1-4,12H2,(H,14,15)
    (H,16,17)/t5-,6+,7+,8+,11
    +/m0/s1;
    KHYCZTHJICFSLU-XMURUDDGSA-N    		 O=C(O)C(N)CC2(OC1C(OCCC1O)C2)C(=O)O; C1C
    O[C@@H]2C[C@](O[C@@H]2[C@@H]1O)(C[C@@H](
    C(=O)O)N)C(=O)O; C1COC2CC(OC2C1O)(CC(C(=
    O)O)N)C(=O)O; N[C@@H](C[C@@]1(C[C@H]2OCC
    [C@@H](O)[C@H]2O1)C(O)=O)C(O)=O; N[CH](C
    [C]1(C[CH]2OCC[CH](O)[CH]2O1)C(O)=O)C(O)
    =O    		 (2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
    11558
    9DY
    ZINC000001383115    		 2 C7 H5 N3 S InChI=1S/C7H5N3S/c1-3-8-4
    -2-6(1)7-5-11-10-9-7/h1-5
    H;
    CBBNSZNUEUONCU-UHFFFAOYSA-N    		 c1(csnn1)c2ccncc2; s1cc(nn1)c2ccncc2; c1
    cnccc1c2csnn2    		 4-(1,2,3-thiadiazol-4-yl)pyridine
    11559
    9DZ    		 0 C13 H20 N2 O InChI=1S/C13H20N2O/c1-9-6
    -10(2)8-11(7-9)4-3-5-12(1
    4)13(15)16/h6-8,12H,3-5,1
    4H2,1-2H3,(H2,15,16)/t12-
    /m0/s1;
    IJXWDSBVULACAL-LBPRGKRZSA-N    		 Cc1cc(C)cc(CCC[C@H](N)C(N)=O)c1; Cc1cc(c
    c(c1)CCC[C@@H](C(=O)N)N)C; Cc1cc(cc(c1)C
    CCC(C(=O)N)N)C; Cc1cc(C)cc(CCC[CH](N)C(N
    )=O)c1    		 (2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide
    11560
    9E0
    CHEMBL320316
    ZINC000013480036    		 3 C12 H11 N O2 S InChI=1S/C12H11NO2S/c1-6-
    7-5-13-8-3-2-4-9(10(7)8)1
    6-11(6)12(14)15/h2-6,11,1
    3H,1H3,(H,14,15)/t6-,11+/
    m0/s1;
    DKHFLDXCKWDVMF-UPONEAKYSA-N    		 C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O
    ; C[CH]1[CH](Sc2cccc3[nH]cc1c23)C(O)=O;
    CC1c2c[nH]c3c2c(ccc3)SC1C(=O)O; C[C@H]1c
    2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O    		 (5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
    11561
    9E1
    CHEMBL4278211    		 4 C18 H20 N6 O4 S InChI=1S/C18H20N6O4S/c1-1
    1(2)24-10-20-23-17(24)14-
    5-4-6-16(21-14)22-18(25)1
    3-9-12(29(19,26)27)7-8-15
    (13)28-3/h4-11H,1-3H3,(H2
    ,19,26,27)(H,21,22,25);
    SWXPUZFQTICUQC-UHFFFAOYSA-N    		 n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(ccc2OC)S
    (=O)(=O)N)n3; CC(C)n1cnnc1c2cccc(n2)NC(=
    O)c3cc(ccc3OC)S(=O)(=O)N; COc1ccc(cc1C(=
    O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O    		 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
    11562
    9E2
    ZINC000001791975    		 1 C12 H12 Cl N5 O5 S InChI=1S/C12H12ClN5O5S/c1
    -7-11(13)12(18(20)21)16-1
    7(7)6-10(19)15-8-2-4-9(5-
    3-8)24(14,22)23/h2-5H,6H2
    ,1H3,(H,15,19)(H2,14,22,2
    3);
    NLLZIDRHMVNNIO-UHFFFAOYSA-N    		 Cc1c(c(nn1CC(=O)Nc2ccc(cc2)S(=O)(=O)N)[N
    +](=O)[O-])Cl; Cc1n(CC(=O)Nc2ccc(cc2)[S]
    (N)(=O)=O)nc(c1Cl)[N+]([O-])=O    		 2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
    11563
    9E3
    CHEMBL4469389    		 1 C13 H10 F N3 O InChI=1S/C13H10FN3O/c14-1
    2-7-17(8-16-12)6-9-3-4-11
    (18)13-10(9)2-1-5-15-13/h
    1-5,7-8,18H,6H2;
    XHVDVFNHQJLOBV-UHFFFAOYSA-N    		 c1cc2c(ccc(c2nc1)O)Cn3cc(nc3)F; Oc1ccc(C
    n2cnc(F)c2)c3cccnc13    		 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol
    11564
    9E4
    CHEMBL4279174    		 3 C20 H22 N6 O3 InChI=1S/C20H22N6O3/c1-12
    (2)26-11-22-25-18(26)15-6
    -5-7-17(23-15)24-20(28)14
    -10-13(19(27)21-3)8-9-16(
    14)29-4/h5-12H,1-4H3,(H,2
    1,27)(H,23,24,28);
    WOQOZRHVLYUXPM-UHFFFAOYSA-N    		 CNC(=O)c1ccc(OC)c(c1)C(=O)Nc2cccc(n2)c3n
    ncn3C(C)C; CC(C)n1cnnc1c2cccc(n2)NC(=O)c
    3cc(ccc3OC)C(=O)NC; n1ncn(C(C)C)c1c3cccc
    (NC(=O)c2cc(C(=O)NC)ccc2OC)n3    		 4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
    11565
    9E5
    CHEMBL1505114
    ZINC000000634047    		 1 C19 H20 N2 O4 S InChI=1S/C19H20N2O4S/c1-1
    1-4-9-16-13(3)18(25-17(16
    )12(11)2)19(22)21-10-14-5
    -7-15(8-6-14)26(20,23)24/
    h4-9H,10H2,1-3H3,(H,21,22
    )(H2,20,23,24);
    UTFNKOUSVJRLOG-UHFFFAOYSA-N    		 Cc1ccc2c(c(oc2c1C)C(=O)NCc3ccc(cc3)S(=O)
    (=O)N)C; Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3cc
    c(cc3)[S](N)(=O)=O    		 3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
    11566
    9E6
    CHEMBL4287507
    ZINC000000334389    		 4 C5 H3 Cl O2 S InChI=1S/C5H3ClO2S/c6-4-1
    -3(2-9-4)5(7)8/h1-2H,(H,7
    ,8);
    POVPYUUZOZBLOH-UHFFFAOYSA-N    		 c1c(csc1Cl)C(=O)O; OC(=O)c1csc(Cl)c1 5-chloro thiophene-3-carboxylic acid;
    5-chloranylthiophene-3-carboxylic acid
    11567
    9E7    		 0 C7 H16 N2 O2 S InChI=1S/C7H16N2O2S/c8-6(
    7(10)11)3-1-2-4-9-5-12/h6
    ,9,12H,1-5,8H2,(H,10,11)/
    t6-/m0/s1;
    IEEWMGZMRLQVDH-LURJTMIESA-N    		 C(CCNCS)C[C@@H](C(=O)O)N; N[CH](CCCCNCS)
    C(O)=O; C(O)(C(N)CCCCNCS)=O; C(CCNCS)CC(
    C(=O)O)N; N[C@@H](CCCCNCS)C(O)=O    		 N~6~-(sulfanylmethyl)-L-lysine
    11568
    9E8
    CHEMBL1408684
    ZINC000000870300    		 1 C15 H16 Cl N3 O3 S InChI=1S/C15H16ClN3O3S/c1
    6-12-3-5-13(6-4-12)19-15(
    20)18-10-9-11-1-7-14(8-2-
    11)23(17,21)22/h1-8H,9-10
    H2,(H2,17,21,22)(H2,18,19
    ,20);
    VPDAMEWDQFFXRN-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=O)Nc2ccc(cc2)Cl)S(=O)(=O)
    N; N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c
    c2)cc1    		 1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
    11569
    9E9
    CHEMBL4280438
    ZINC000000125451    		 4 C5 H3 Cl O2 S InChI=1S/C5H3ClO2S/c6-4-2
    -1-3(9-4)5(7)8/h1-2H,(H,7
    ,8);
    QZLSBOVWPHXCLT-UHFFFAOYSA-N    		 c1cc(sc1C(=O)O)Cl; OC(=O)c1sc(Cl)cc1 5-chloro thiophene-2-carboxylic acid;
    5-chloranylthiophene-2-carboxylic acid
    11570
    9EA
    CHEMBL3417706
    ZINC000164088109    		 2 C46 H46 N6 O5 InChI=1S/C46H46N6O5/c1-31
    -43(41(48-49(31)3)30-57-3
    6-20-18-35(19-21-36)51-25
    -23-50(24-26-51)32(2)53)4
    0-15-7-14-38-39(16-9-27-5
    6-42-17-6-12-34-11-4-5-13
    -37(34)42)45(46(54)55)52(
    44(38)40)29-33-10-8-22-47
    -28-33/h4-8,10-15,17-22,2
    8H,9,16,23-27,29-30H2,1-3
    H3,(H,54,55);
    VKKQBUSCPZGZBT-UHFFFAOYSA-N    		 Cn1nc(COc2ccc(cc2)N3CCN(CC3)C(C)=O)c(c1C
    )c4cccc5c(CCCOc6cccc7ccccc67)c(n(Cc8cccn
    c8)c45)C(O)=O; Cc1c(c(nn1C)COc2ccc(cc2)N
    3CCN(CC3)C(=O)C)c4cccc5c4n(c(c5CCCOc6ccc
    c7c6cccc7)C(=O)O)Cc8cccnc8; c2cc(c1ccccc
    1c2)OCCCc7c6cccc(c3c(n(C)nc3COc4ccc(cc4)
    N5CCN(C(C)=O)CC5)C)c6n(c7C(O)=O)Cc8cnccc
    8    		 7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid
    11571
    9EB
    ZINC000000638494    		 1 C15 H15 Cl N2 O4 S InChI=1S/C15H15ClN2O4S/c1
    -9(11-4-2-3-5-13(11)19)18
    -15(20)10-6-7-12(16)14(8-
    10)23(17,21)22/h2-9,19H,1
    H3,(H,18,20)(H2,17,21,22)
    /t9-/m1/s1;
    YTZRBQIEUYQFPK-SECBINFHSA-N    		 CC(c1ccccc1O)NC(=O)c2ccc(c(c2)S(=O)(=O)N
    )Cl; C[C@H](c1ccccc1O)NC(=O)c2ccc(c(c2)S
    (=O)(=O)N)Cl; C[C@@H](NC(=O)c1ccc(Cl)c(c
    1)[S](N)(=O)=O)c2ccccc2O; C[CH](NC(=O)c1
    ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O    		 4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
    11572
    9EC    		 2 C20 H22 F N2 O3 S InChI=1S/C20H21FN2O3S/c1-
    23(2)15-9-12(10-16(23)19-
    18(15)26-19)25-20(24)22-1
    4-6-5-11(21)8-13(14)17-4-
    3-7-27-17/h3-8,12,15-16,1
    8-19H,9-10H2,1-2H3/p+1/t1
    2-,15-,16+,18-,19+;
    YBYUWXNCRPKGOH-ADYDWEGLSA-O    		 C[N+]1(C2CC(CC1C3C2O3)OC(=O)Nc4ccc(cc4c5
    cccs5)F)C; c1(cc(ccc1NC(=O)OC2CC3C4C(C(C
    2)[N+]3(C)C)O4)F)c5cccs5; C[N+]1([C@@H]2
    CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)Nc4ccc(c
    c4c5cccs5)F)C; C[N+]1(C)[CH]2C[CH](C[CH]
    1[CH]3O[CH]23)OC(=O)Nc4ccc(F)cc4c5sccc5;
    C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]3O[
    C@@H]23)OC(=O)Nc4ccc(F)cc4c5sccc5    		 (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium
    11573
    9EE
    CHEMBL1416640
    ZINC000001683672    		 1 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c7-5(9
    )3-1-2-4-6(8)10/h1-4H2,(H
    2,7,9)(H2,8,10);
    GVNWZKBFMFUVNX-UHFFFAOYSA-N    		 C(CCC(=O)N)CC(=O)N; NC(=O)CCCCC(N)=O adipamide
    11574
    9EF    		 12 C13 H26 N3 O8 P InChI=1S/C13H26N3O8P/c1-9
    (17)14-6-7-15-10(18)4-5-1
    6-12(20)11(19)13(2,3)8-24
    -25(21,22)23/h11,19H,4-8H
    2,1-3H3,(H,14,17)(H,15,18
    )(H,16,20)(H2,21,22,23)/t
    11-/m0/s1;
    GTANJSAWPNEGPZ-NSHDSACASA-N    		 CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[
    P](O)(O)=O; CC(=O)NCCNC(=O)CCNC(=O)[C@H]
    (O)C(C)(C)CO[P](O)(O)=O; CC(=O)NCCNC(=O)
    CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O; CC(
    =O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O
    )O; O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O
    )C)=O)O)C    		 N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    11575
    9EG
    CHEMBL1076347
    DB11155
    ZINC000000121480    		 11 C13 H9 Cl3 N2 O InChI=1S/C13H9Cl3N2O/c14-
    8-1-3-9(4-2-8)17-13(19)18
    -10-5-6-11(15)12(16)7-10/
    h1-7H,(H2,17,18,19);
    ICUTUKXCWQYESQ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl; Clc
    1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1; c2c(NC
    (Nc1ccc(Cl)cc1)=O)ccc(c2Cl)Cl    		 N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea
    11576
    9EI    		 1 C16 H13 N3 O InChI=1S/C16H13N3O/c17-13
    -8-12(9-18-10-13)16(20)19
    -15-7-3-5-11-4-1-2-6-14(1
    1)15/h1-10H,17H2,(H,19,20
    );
    GCOPBALHEUXTEM-UHFFFAOYSA-N    		 O=C(Nc1cccc2ccccc21)c1cncc(N)c1; c1ccc2c
    (c1)cccc2NC(=O)c3cc(cnc3)N; Nc1cncc(c1)C
    (=O)Nc2cccc3ccccc23    		 5-amino-N-(naphthalen-1-yl)pyridine-3-carboxamide
    11577
    9EJ    		 2 C28 H34 N8 O2 S InChI=1S/C28H34N8O2S/c1-5
    -34(6-2)18(3)16-30-27(37)
    19-14-22(32-25(15-19)35-1
    1-10-23(35)28(38)29-4)20-
    17-31-36-12-9-21(33-26(20
    )36)24-8-7-13-39-24/h7-9,
    12-15,17-18,23H,5-6,10-11
    ,16H2,1-4H3,(H,29,38)(H,3
    0,37)/t18-,23-/m0/s1;
    BKSPZDICBZFRLV-MBSDFSHPSA-N    		 CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)N2CC[C
    @H]2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5; C(NC
    (c1cc(nc(c1)N2CCC2C(=O)NC)c3cnn4c3nc(cc4
    )c5cccs5)=O)C(N(CC)CC)C; CCN(CC)C(C)CNC(
    =O)c1cc(nc(c1)N2CCC2C(=O)NC)c3cnn4c3nc(c
    c4)c5cccs5; CCN(CC)[CH](C)CNC(=O)c1cc(nc
    (c1)c2cnn3ccc(nc23)c4sccc4)N5CC[CH]5C(=O
    )NC; CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c
    2cnn3ccc(nc23)c4sccc4)N5CC[C@H]5C(=O)NC    		 N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
    11578
    9EK
    CHEMBL3970784    		 1 C24 H27 N5 O4 InChI=1S/C24H27N5O4/c1-27
    (16-4-6-17(7-5-16)28-10-1
    2-33-13-11-28)23(31)19-14
    -18-20(15-21(19)30)25-26-
    22(18)24(32)29-8-2-3-9-29
    /h4-7,14-15,30H,2-3,8-13H
    2,1H3,(H,25,26);
    PAGPOZMFSDBEOC-UHFFFAOYSA-N    		 CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3)
    c4ccc(cc4)N5CCOCC5; CN(c1ccc(cc1)N2CCOCC
    2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCC5    		 ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide
    11579
    9EL
    CHEMBL4550812    		 2 C21 H15 F3 N2 O2 InChI=1S/C21H15F3N2O2/c1-
    27-20-7-12-10(4-11(20)9-2
    5)2-3-19-13(12)6-18(26)21
    (28-19)14-5-16(23)17(24)8
    -15(14)22/h2-5,7-8,18,21H
    ,6,26H2,1H3/t18-,21+/m0/s
    1;
    OGGAKUIGELBYAA-GHTZIAJQSA-N    		 COc1cc2c(ccc3c2C[C@@H]([C@H](O3)c4cc(c(c
    c4F)F)F)N)cc1C#N; COc1cc2c(ccc3O[C@@H]([
    C@@H](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N; COc
    1cc2c(ccc3c2CC(C(O3)c4cc(c(cc4F)F)F)N)cc
    1C#N; COc1cc2c(ccc3O[CH]([CH](N)Cc23)c4c
    c(F)c(F)cc4F)cc1C#N; c4(F)c(C3Oc2c(c1cc(
    OC)c(C#N)cc1cc2)CC3N)cc(c(c4)F)F    		 (2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile
    11580
    9EM
    CHEMBL4059848    		 1 C25 H25 F3 N8 O2 InChI=1S/C25H25F3N8O2/c1-
    15(37)34-10-9-33(23(38)24
    (34,2)3)17-6-4-5-16(11-17
    )20-12-18(21-22(29)30-14-
    32-36(20)21)19-7-8-31-35(
    19)13-25(26,27)28/h4-8,11
    -12,14H,9-10,13H2,1-3H3,(
    H2,29,30,32);
    KSAKMNJFOKNIAA-UHFFFAOYSA-N    		 CC(=O)N1CCN(C(=O)C1(C)C)c2cccc(c2)c3cc(c
    4n3ncnc4N)c5ccnn5CC(F)(F)F; CC1(C)C(=O)N
    (CCN1C(=O)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5
    ccnn5CC(F)(F)F; CC(=O)N1CCN(c2cccc(c2)c3
    cc(c4ccnn4CC(F)(F)F)c5n3ncnc5N)C(=O)C1(C
    )C    		 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one
    11581
    9EN
    CHEMBL288149
    DB11905
    ZINC000003810825    		 3 C16 H20 F N3 O3 S InChI=1S/C16H20FN3O3S/c1-
    11(21)18-9-13-10-20(16(22
    )23-13)12-2-3-15(14(17)8-
    12)19-4-6-24-7-5-19/h2-3,
    8,13H,4-7,9-10H2,1H3,(H,1
    8,21)/t13-/m0/s1;
    FNDDDNOJWPQCBZ-ZDUSSCGKSA-N    		 CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCSC
    C3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCS
    CC3)c(F)c2; CC(=O)NC[CH]1CN(C(=O)O1)c2cc
    c(N3CCSCC3)c(F)c2; CC(=O)NC[C@H]1CN(C(=O
    )O1)c2ccc(c(c2)F)N3CCSCC3    		 ~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide
    11582
    9EO
    CHEMBL4160587    		 1 C27 H22 N4 O3 InChI=1S/C27H22N4O3/c32-1
    6-22(17-7-3-1-4-8-17)31-2
    6(33)19-11-12-21-20(15-19
    )24(27(34)30-21)23(25-28-
    13-14-29-25)18-9-5-2-6-10
    -18/h1-15,22,32H,16H2,(H,
    28,29)(H,30,34)(H,31,33)/
    b24-23-/t22-/m1/s1;
    ZYTOTYXABPGGHD-PDWGEAQMSA-N    		 c1ccc(cc1)[C@@H](CO)NC(=O)c2ccc3c(c2)/C(
    =C(\c4ccccc4)/c5[nH]ccn5)/C(=O)N3; OC[C@
    @H](NC(=O)c1ccc2NC(=O)C(\c2c1)=C(/c3[nH]
    ccn3)c4ccccc4)c5ccccc5; OC[CH](NC(=O)c1c
    cc2NC(=O)C(c2c1)=C(c3[nH]ccn3)c4ccccc4)c
    5ccccc5; c1ccc(cc1)C(CO)NC(=O)c2ccc3c(c2
    )C(=C(c4ccccc4)c5[nH]ccn5)C(=O)N3; c5nc(
    \C(=C1/C(Nc2c1cc(cc2)C(=O)NC(c3ccccc3)CO
    )=O)c4ccccc4)nc5    		 (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
    11583
    9EP
    ZINC000103530582    		 3 C16 H18 N2 O6 S2 InChI=1S/C16H18N2O6S2/c1-
    9(20)24-7-10-8-26-15(18-1
    4(10)16(22)23)12(6-19)17-
    13(21)5-11-3-2-4-25-11/h2
    -4,6,12,15,18H,5,7-8H2,1H
    3,(H,17,21)(H,22,23)/t12-
    ,15-/m1/s1;
    MXSQWXIVWHYOCY-IUODEOHRSA-N    		 CC(=O)OCC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2
    )C(=O)O; CC(=O)OCC1=C(N[C@H](SC1)[C@@H](
    C=O)NC(=O)Cc2cccs2)C(=O)O; CC(=O)OCC1=C(
    N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O
    ; CC(=O)OCC1=C(N[C@H](SC1)[C@H](NC(=O)Cc
    2sccc2)C=O)C(O)=O; O=CC(NC(=O)Cc1sccc1)C
    2SCC(=C(N2)C(=O)O)COC(=O)C    		 (2R)-5-[(acetyloxy)methyl]-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    Cephalotin, bound form
    11584
    9EQ
    CHEMBL454739
    ZINC000000157768    		 1 C8 H8 O3 InChI=1S/C8H8O3/c1-5(9)8-
    6(10)3-2-4-7(8)11/h2-4,10
    -11H,1H3;
    YPTJKHVBDCRKNF-UHFFFAOYSA-N    		 CC(=O)c1c(cccc1O)O; CC(=O)c1c(O)cccc1O 1-[2,6-bis(oxidanyl)phenyl]ethanone
    11585
    9ER
    CHEMBL1628662
    ZINC000001545003    		 1 C28 H40 N4 S InChI=1S/C28H40N4S/c1-19(
    2)23-14-24(20(3)4)27(25(1
    5-23)21(5)6)26-18-33-28(3
    0-26)32(13-12-31(7)8)17-2
    2-10-9-11-29-16-22/h9-11,
    14-16,18-21H,12-13,17H2,1
    -8H3;
    VVBFISAUNSXQGZ-UHFFFAOYSA-N    		 CC(C)c1cc(C(C)C)cc(c1c2nc(sc2)N(Cc3cnccc
    3)CCN(C)C)C(C)C; CC(C)c1cc(C(C)C)c(c2csc
    (n2)N(CCN(C)C)Cc3cccnc3)c(c1)C(C)C; CC(C
    )c1cc(c(c(c1)C(C)C)c2csc(n2)N(CCN(C)C)Cc
    3cccnc3)C(C)C    		 N1,N1-dimethyl-N2-[(pyridin-3-yl)methyl]-N2-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine
    11586
    9ES    		 2 C29 H36 Cl2 N8 O4 InChI=1S/C29H36Cl2N8O4/c1
    -6-25(40)35-20-14-18(39-1
    2-10-38(7-2)11-13-39)8-9-
    19(20)34-23-16-24(33-17-3
    2-23)37(3)29(41)36-28-26(
    30)21(42-4)15-22(43-5)27(
    28)31/h8-9,14-17H,6-7,10-
    13H2,1-5H3,(H,35,40)(H,36
    ,41)(H,32,33,34);
    HGJBVDYLOQVDMM-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1Nc2cc(ncn2)N(C)C(=O)Nc3
    c(c(cc(c3Cl)OC)OC)Cl)N4CCN(CC4)CC; CCN1C
    CN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl
    )c(OC)cc(OC)c4Cl)c(NC(=O)CC)c2; C1N(CCN(
    C1)c4ccc(Nc2ncnc(c2)N(C)C(Nc3c(c(OC)cc(c
    3Cl)OC)Cl)=O)c(NC(=O)CC)c4)CC    		 N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide
    11587
    9ET
    ZINC000015257203    		 1 C20 H19 N O4 InChI=1S/C20H19NO4/c1-11-
    8-16-14-5-4-13(23)9-17(14
    )21-18(16)15-6-7-20(3,25-
    19(11)15)10-24-12(2)22/h4
    -9,21,23H,10H2,1-3H3/t20-
    /m1/s1;
    HGIQTDGMLIBTAD-HXUWFJFHSA-N    		 Cc1cc2c3ccc(cc3[nH]c2c4c1OC(C=C4)(C)COC(
    =O)C)O; Cc1cc2c3ccc(cc3[nH]c2c4c1O[C@@](
    C=C4)(C)COC(=O)C)O; CC(=O)OC[C@]1(C)Oc2c
    (C)cc3c([nH]c4cc(O)ccc34)c2C=C1; CC(=O)O
    C[C]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C
    =C1    		 Murrayamine-I
    11588
    9EU
    CHEMBL369225
    ZINC000000600747    		 2 C28 H22 F N5 O2 InChI=1S/C28H22FN5O2/c1-5
    -18-7-6-8-25-26(18)21(16-
    34(25)28(36)32(3)4)27(35)
    19-9-10-20(22(29)13-19)15
    -33-17(2)31-23-14-30-12-1
    1-24(23)33/h1,6-14,16H,15
    H2,2-4H3;
    GDLNHSUSOZEAOR-UHFFFAOYSA-N    		 CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cncc
    c34)c(F)c2)c5c(cccc15)C#C; Cc2nc1cnccc1n
    2Cc3ccc(cc3F)C(=O)c4cn(c5c4c(C#C)ccc5)C(
    N(C)C)=O; Cc1nc2cnccc2n1Cc3ccc(cc3F)C(=O
    )c4cn(c5c4c(ccc5)C#C)C(=O)N(C)C    		 4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide
    11589
    9EV    		 0 C16 H24 N3 O9 P InChI=1S/C16H24N3O9P/c1-9
    -14(21)13(10(6-18-9)8-27-
    29(24,25)26)15-19(7-12(20
    )28-15)5-3-2-4-11(17)16(2
    2)23/h6,11,15,21H,2-5,7-8
    ,17H2,1H3,(H,22,23)(H2,24
    ,25,26)/t11-,15+/m0/s1;
    SBAJHYHDSSMXGA-XHDPSFHLSA-N    		 Cc1ncc(CO[P](O)(O)=O)c([C@H]2OC(=O)CN2CC
    CC[C@H](N)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)
    =O)c([CH]2OC(=O)CN2CCCC[CH](N)C(O)=O)c1O
    ; Cc1c(c(c(cn1)COP(=O)(O)O)[C@@H]2N(CC(=
    O)O2)CCCC[C@@H](C(=O)O)N)O; Cc1c(c(c(cn1
    )COP(=O)(O)O)C2N(CC(=O)O2)CCCCC(C(=O)O)N
    )O; C2(c1c(c(C)ncc1COP(=O)(O)O)O)N(CC(O2
    )=O)CCCCC(C(O)=O)N    		 6-[(2R)-2-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-5-oxo-1,3-oxazolidin-3-yl]-L-norleucine
    11590
    9EW
    CHEMBL444173
    ZINC000003588816    		 3 C7 H5 N O2 InChI=1S/C7H5NO2/c9-7-5-3
    -1-2-4-6(5)10-8-7/h1-4H,(
    H,8,9);
    QLDQYRDCPNBPII-UHFFFAOYSA-N    		 c1ccc2c(c1)c(no2)O; Oc1noc2ccccc12 1,2-benzoxazol-3-ol
    11591
    9EX
    ZINC000032167074    		 1 C4 H10 O S InChI=1S/C4H10OS/c1-4(2-5
    )3-6/h4-6H,2-3H2,1H3/t4-/
    m0/s1;
    FCIVYWQHILCTLI-BYPYZUCNSA-N    		 C[CH](CO)CS; CC(CO)CS; C[C@@H](CO)CS (2S)-2-methyl-3-sulfanyl-propan-1-ol
    11592
    9EY
    CHEMBL3676167
    ZINC000072316256    		 1 C27 H26 Cl N9 O4 InChI=1S/C27H26ClN9O4/c1-
    41-27(40)31-18-8-9-19-21(
    13-18)33-24(38)5-3-2-4-20
    (26-29-14-22(19)34-26)32-
    25(39)11-6-16-12-17(28)7-
    10-23(16)37-15-30-35-36-3
    7/h6-15,20H,2-5H2,1H3,(H,
    29,34)(H,31,40)(H,32,39)(
    H,33,38)/b11-6+/t20-/m0/s
    1;
    RUNFYOCZSWNWFH-OJWOGGGRSA-N    		 COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCC(c3[nH]cc
    2n3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl; COC(=O
    )Nc1ccc2c(NC(=O)CCCC[CH](NC(=O)C=Cc3cc(C
    l)ccc3n4cnnn4)c5[nH]cc2n5)c1; COC(=O)Nc1
    ccc-2c(c1)NC(=O)CCCC[C@@H](c3[nH]cc2n3)N
    C(=O)/C=C/c4cc(ccc4n5cnnn5)Cl; COC(=O)Nc
    1ccc2c(NC(=O)CCCC[C@H](NC(=O)/C=C/c3cc(C
    l)ccc3n4cnnn4)c5[nH]cc2n5)c1; [C@H](=CC(
    =O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n
    3)=O)c4cc(Cl)ccc4n5nnnc5    		 methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
    11593
    9EZ
    CHEMBL4084029
    ZINC000000095216    		 2 C10 H11 N3 InChI=1S/C10H11N3/c1-13-1
    0(11)7-9(12-13)8-5-3-2-4-
    6-8/h2-7H,11H2,1H3;
    KCYRMURRLLYLPU-UHFFFAOYSA-N    		 Cn1c(cc(n1)c2ccccc2)N; Cn1nc(cc1N)c2cccc
    c2    		 2-methyl-5-phenyl-pyrazol-3-amine
    11594
    9F0    		 0 C45 H63 N13 Pt3 InChI=1S/C33H24N4.3C4H13N
    3.3Pt/c1-7-31(8-2-25(1)28
    -13-19-34-20-14-28)37(32-
    9-3-26(4-10-32)29-15-21-3
    5-22-16-29)33-11-5-27(6-1
    2-33)30-17-23-36-24-18-30
    ;3*5-1-3-7-4-2-6;;;/h1-24
    H;3*7H,1-6H2;;;/q;;;;3*+4;
    HWOQXVGDGHJZJY-UHFFFAOYSA-N    		 NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1
    )c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4
    )c5ccc(cc5)c6cc[n+]([Pt])cc6; c1cc(ccc1c
    2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]
    4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]C
    C[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)
    [Pt]12[NH2+]CC[NH+]1CC[NH2+]2    		 4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline
    11595
    9F1
    CHEMBL4086540    		 1 C27 H26 Cl F2 N5 O4 InChI=1S/C27H26ClF2N5O4/c
    1-13-5-4-6-19(33-26(37)22
    -17(29)9-14(2)10-18(22)30
    )25-34-23(24(28)35-25)16-
    8-7-15(31-27(38)39-3)12-2
    0(16)32-21(36)11-13/h4-5,
    7-10,12-13,19H,6,11H2,1-3
    H3,(H,31,38)(H,32,36)(H,3
    3,37)(H,34,35)/b5-4+/t13-
    ,19-/m0/s1;
    UUVQJAVRCULCGQ-WTAWDTCZSA-N    		 n2c3c1ccc(NC(OC)=O)cc1NC(CC(C)C=CCC(c2nc
    3Cl)NC(c4c(F)cc(cc4F)C)=O)=O; Cc1cc(c(c(
    c1)F)C(=O)NC2CC=CC(CC(=O)Nc3cc(ccc3-c4c(
    [nH]c2n4)Cl)NC(=O)OC)C)F; Cc1cc(c(c(c1)F
    )C(=O)N[C@H]2C/C=C/[C@@H](CC(=O)Nc3cc(cc
    c3-c4c([nH]c2n4)Cl)NC(=O)OC)C)F; COC(=O)
    Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(
    =O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1; C
    OC(=O)Nc1ccc2c(NC(=O)C[CH](C)C=CC[CH](NC
    (=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1    		 methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
    11596
    9F2
    CHEMBL552182
    ZINC000008584434    		 44 C18 H18 N8 O7 S3 InChI=1S/C18H18N8O7S3/c1-
    25-18(22-12(28)13(29)23-2
    5)36-4-6-3-34-15-9(14(30)
    26(15)10(6)16(31)32)21-11
    (27)8(24-33-2)7-5-35-17(1
    9)20-7/h5,9,15H,3-4H2,1-2
    H3,(H2,19,20)(H,21,27)(H,
    23,29)(H,31,32)/b24-8+/t9
    -,15-/m1/s1;
    VAAUVRVFOQPIGI-TYHRLYECSA-N    		 CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)
    =O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4; CN1C
    (=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)
    C(=NOC)c4csc(n4)N)SC2)C(=O)O; CN1C(=NC(=
    O)C(=O)N1)SCC2=C(N3C([C@@H](C3=O)NC(=O)C
    (=NOC)c4csc(n4)N)SC2)C(=O)O; CO/N=C(/C(=
    O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3
    =NC(=O)C(=O)NN3C)c4csc(N)n4    		 Ceftriaxone
    11597
    9F3
    ZINC000005426437    		 24 C12 H20 O10 InChI=1S/C12H20O10/c13-1-
    5-7(16)9(18)12(21-5)4-19-
    11(3-15)10(22-12)8(17)6(2
    -14)20-11/h5-10,13-18H,1-
    4H2/t5-,6-,7-,8-,9+,10+,1
    1-,12-/m1/s1;
    KSRQDWNGXKYIDO-TWOHWVPZSA-N    		 C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C
    @H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O; C1C2
    (C(C(C(O2)CO)O)O)OC3C(C(OC3(O1)CO)CO)O;
    OC[CH]1O[C]2(CO[C]3(CO)O[CH](CO)[CH](O)[
    CH]3O2)[CH](O)[CH]1O; OC[C@H]1O[C@@]2(CO
    [C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C
    @@H](O)[C@@H]1O    		 (2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane ]-3',4',7-triol;
    Beta-2,1'-alpha-2',3-Difructofuranose anhydride
    11598
    9F4
    CHEMBL3110015
    ZINC000095920826    		 3 C20 H16 F N3 O2 InChI=1S/C20H16FN3O2/c21-
    15-10-22-19(23-11-15)14-8
    -6-13(7-9-14)17-16(18(17)
    20(25)24-26)12-4-2-1-3-5-
    12/h1-11,16-18,26H,(H,24,
    25)/t16-,17-,18-/m1/s1;
    QHCRWOYXPXJUJS-KZNAEPCWSA-N    		 ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ncc(F)
    cn3)c4ccccc4; O=C(NO)C4C(c1ccccc1)C4c3cc
    c(c2ncc(F)cn2)cc3; c1ccc(cc1)C2C(C2C(=O)
    NO)c3ccc(cc3)c4ncc(cn4)F; c1ccc(cc1)[C@@
    H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4ncc(
    cn4)F; ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(
    cc2)c3ncc(F)cn3)c4ccccc4    		 (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
    11599
    9F5
    ZINC000002511048    		 2 C14 H12 O4 InChI=1S/C14H12O4/c15-13(
    14(16)17)10-5-4-8-12(9-10
    )18-11-6-2-1-3-7-11/h1-9,
    13,15H,(H,16,17)/t13-/m0/
    s1;
    FPUCYPXKIFVDSD-ZDUSSCGKSA-N    		 O[C@H](C(O)=O)c1cccc(Oc2ccccc2)c1; c1ccc
    (cc1)Oc2cccc(c2)C(C(=O)O)O; O[CH](C(O)=O
    )c1cccc(Oc2ccccc2)c1; c1ccc(cc1)Oc2cccc(
    c2)[C@@H](C(=O)O)O    		 (2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid;
    3-Phenoxymandelic acid
    11600
    9F6
    CHEMBL3192537
    ZINC000003898710    		 1 C14 H11 N O2 InChI=1S/C14H11NO2/c16-13
    -6-2-1-5-12(13)14(17)8-7-
    11-4-3-9-15-10-11/h1-10,1
    6H/b8-7+;
    CRWNZUBUBIULHB-BQYQJAHWSA-N    		 c1ccc(c(c1)C(=O)C=Cc2cccnc2)O; Oc1ccccc1
    C(=O)[C@H]=[C@H]c2cnccc2; Oc1ccccc1C(=O)
    C=Cc2cccnc2; c1ccc(c(c1)C(=O)/C=C/c2cccn
    c2)O; Oc1ccccc1C(=O)/C=C/c2cccnc2    		 (2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one
    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)(download the PDF file).
    • 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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