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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    11001 8XL 5 C11 H8 N2 InChI=1S/C11H8N2/c1-12-7-
    6-9-8-13-11-5-3-2-4-10(9)
    11/h2-8,13H/b7-6-;
    JQMYMZZLIOIXEO-SREVYHEPSA-N    		 [C-]#[N+]/C=C\c1c[nH]c2c1cccc2; [C-]#[N+
    ]C=Cc1c[nH]c2ccccc12; [C-]#[N+]\C=C/c1c[
    nH]c2ccccc12; [C-]#[N+]C=Cc1c[nH]c2c1ccc
    c2; c2ccc1c([C@H]=[C@H][N+]#[C-])cnc1c2    		 3-[(Z)-2-isocyanoethenyl]-1H-indole
    11002 8XM 2 C29 H24 F N5 O4 S InChI=1S/C29H24FN5O4S/c1-
    29(2,27(38)33-28-35-32-15
    -40-28)34-25(36)19-6-4-5-
    17(13-19)18-9-12-22-21(14
    -18)23(26(37)31-3)24(39-2
    2)16-7-10-20(30)11-8-16/h
    4-15H,1-3H3,(H,31,37)(H,3
    4,36)(H,33,35,38);
    XZMBOYQAHQFYNQ-UHFFFAOYSA-N    		 CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC
    (C)(C)C(=O)Nc4scnn4)c5ccc(F)cc5; c1(cccc
    (c1)C(NC(C)(C(Nc2nncs2)=O)C)=O)c3cc5c(cc
    3)oc(c4ccc(cc4)F)c5C(NC)=O; CC(C)(C(=O)N
    c1nncs1)NC(=O)c2cccc(c2)c3ccc4c(c3)c(c(o
    4)c5ccc(cc5)F)C(=O)NC    		 2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide
    11003 8XN
    CHEMBL4087393    		 1 C20 H25 N7 O2 InChI=1S/C20H25N7O2/c1-12
    -11-21-20(24-17-5-6-22-26
    (17)3)25-18(12)16-10-14-1
    5(23-16)9-13(2)27(19(14)2
    8)7-8-29-4/h5-6,10-11,13,
    23H,7-9H2,1-4H3,(H,21,24,
    25)/t13-/m0/s1;
    PNXHDOWDWLRBSB-ZDUSSCGKSA-N    		 Cc1cnc(nc1c2cc3c([nH]2)C[C@@H](N(C3=O)CC
    OC)C)Nc4ccnn4C; Cc1cnc(nc1c2cc3c([nH]2)C
    C(N(C3=O)CCOC)C)Nc4ccnn4C; COCCN1[CH](C)
    Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C; C
    OCCN1[C@@H](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4c
    cnn4C)ncc3C    		 (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
    11004 8XO 1 C18 H30 N4 O3 InChI=1S/C18H30N4O3/c19-2
    2-21-14-12-10-8-6-4-2-1-3
    -5-7-9-11-13-17(23)15-20-
    16-18(24)25/h11,13,15H,1-
    10,12,14,16H2,(H,24,25)/b
    13-11+,20-15+;
    VMJXHBQSQBKHEB-PZBCRXGTSA-N    		 C(CCCCCCN=[N+]=[N-])CCCCC/C=C/C(=O)/C=N/
    CC(=O)O; OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCN
    =[N+]=[N-]; OC(=O)CN=CC(=O)/C=C/CCCCCCCC
    CCCCN=[N+]=[N-]; C(CCCCCCN=[N+]=[N-])CCC
    CCC=CC(=O)C=NCC(=O)O    		 2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid
    11005 8XP
    CHEMBL4098643    		 2 C27 H25 F N2 O3 InChI=1S/C27H25FN2O3/c1-2
    7(2,3)30-25(31)19-7-5-6-1
    7(14-19)18-10-13-22-21(15
    -18)23(26(32)29-4)24(33-2
    2)16-8-11-20(28)12-9-16/h
    5-15H,1-4H3,(H,29,32)(H,3
    0,31);
    BTCDHBMCIQJLRL-UHFFFAOYSA-N    		 CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC
    (C)(C)C)c4ccc(F)cc4; CC(C)(C)NC(=O)c1ccc
    c(c1)c2ccc3c(c2)c(c(o3)c4ccc(cc4)F)C(=O)
    NC; c1(cccc(C(NC(C)(C)C)=O)c1)c2cc4c(cc2
    )oc(c3ccc(cc3)F)c4C(NC)=O    		 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
    11006 8XQ
    CHEMBL1230640
    ZINC000005933707    		 9 C10 H7 N O3 InChI=1S/C10H7NO3/c12-8-4
    -3-7(10(13)14)6-2-1-5-11-
    9(6)8/h1-5,12H,(H,13,14);
    JGRPKOGHYBAVMW-UHFFFAOYSA-N    		 O=C(O)c1ccc(O)c2ncccc12; OC(=O)c1ccc(O)c
    2ncccc12; c1cc2c(ccc(c2nc1)O)C(=O)O    		 8-hydroxyquinoline-5-carboxylic acid
    11007 8XR 1 C24 H29 N3 O2 InChI=1S/C24H29N3O2/c1-15
    -9-11-20(16(2)13-15)25-23
    (28)18-10-12-21-22(14-18)
    27(19-7-5-6-8-19)17(3)24(
    29)26(21)4/h9-14,17,19H,5
    -8H2,1-4H3,(H,25,28)/t17-
    /m1/s1;
    DOTVVPFDFURPQD-QGZVFWFLSA-N    		 C[C@H]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)C(=O)
    Nc4ccc(C)cc4C; C[CH]1N(C2CCCC2)c3cc(ccc3
    N(C)C1=O)C(=O)Nc4ccc(C)cc4C; Cc1ccc(c(c1
    )C)NC(=O)c2ccc3c(c2)N(C(C(=O)N3C)C)C4CCC
    C4; Cc1ccc(c(c1)C)NC(=O)c2ccc3c(c2)N([C@
    @H](C(=O)N3C)C)C4CCCC4    		 (3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
    11008 8XS
    CHEMBL4085948    		 1 C23 H16 F N O4 InChI=1S/C23H16FNO4/c1-25
    -22(26)20-18-12-15(14-3-2
    -4-16(11-14)23(27)28)7-10
    -19(18)29-21(20)13-5-8-17
    (24)9-6-13/h2-12H,1H3,(H,
    25,26)(H,27,28);
    UACLAKWHWHENCA-UHFFFAOYSA-N    		 CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(O)=O)
    c4ccc(F)cc4; c1c(C(O)=O)cccc1c4ccc2c(c(c
    (o2)c3ccc(cc3)F)C(=O)NC)c4; CNC(=O)c1c2c
    c(ccc2oc1c3ccc(cc3)F)c4cccc(c4)C(=O)O    		 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
    11009 8XT
    CHEMBL4096813    		 2 C15 H20 N4 O2 InChI=1S/C15H20N4O2/c1-3-
    16-15(20)12-8-11-13(4-5-1
    7-14(11)18-12)19-6-7-21-9
    -10(19)2/h4-5,8,10H,3,6-7
    ,9H2,1-2H3,(H,16,20)(H,17
    ,18)/t10-/m0/s1;
    RPMGXDCRCWWCRY-JTQLQIEISA-N    		 CCNC(=O)c1[nH]c2nccc(N3CCOC[C@@H]3C)c2c1
    ; CCNC(=O)c1cc2c(ccnc2[nH]1)N3CCOCC3C; C
    CNC(=O)c1cc2c(ccnc2[nH]1)N3CCOC[C@@H]3C;
    CCNC(=O)c1[nH]c2nccc(N3CCOC[CH]3C)c2c1    		 ~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
    11010 8XU
    ZINC000013512000    		 0 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-5
    -1-2-11(9(15)10-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H,10,12,15)(H2,16,17,18
    )/t4-,6+,7-,8-/m1/s1;
    DJJCXFVJDGTHFX-PXBUCIJWSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2
    C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]2[C
    @@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O; O[C
    @@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)
    =O)N2C=CC(=O)NC2=O; P(=O)(O)(O)OCC2OC(N1
    C=CC(NC1=O)=O)C(C2O)O; C1=CN(C(=O)NC1=O)
    C2C(C(C(O2)COP(=O)(O)O)O)O    		 1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
    11011 8XV
    CHEMBL1085893
    ZINC000101323394    		 2 C23 H21 F N4 O6 S InChI=1S/C23H21FN4O6S/c24
    -13-3-6-17-15(9-13)21(30)
    20(23(31)28(17)8-7-12-1-2
    -12)22-26-16-5-4-14(34-11
    -19(25)29)10-18(16)35(32,
    33)27-22/h3-6,9-10,12,30H
    ,1-2,7-8,11H2,(H2,25,29)(
    H,26,27);
    KGIYADYGSQVIFX-UHFFFAOYSA-N    		 c1cc2c(cc1OCC(=O)N)S(=O)(=O)N=C(N2)C3=C(
    c4cc(ccc4N(C3=O)CCC5CC5)F)O; NC(=O)COc1c
    cc2NC(=N[S](=O)(=O)c2c1)C3=C(O)c4cc(F)cc
    c4N(CCC5CC5)C3=O; c15c(C(O)=C(C(=O)N1CCC
    2CC2)C4=NS(c3cc(ccc3N4)OCC(=O)N)(=O)=O)c
    c(cc5)F    		 2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide
    11012 8XW 2 C14 H21 O4 P S InChI=1S/C14H21O4PS/c1-12
    (15)20-11-14(19(16,17)18)
    10-6-5-9-13-7-3-2-4-8-13/
    h2-4,7-8,14H,5-6,9-11H2,1
    H3,(H2,16,17,18)/t14-/m1/
    s1;
    BAPUELVGVSGCDR-CQSZACIVSA-N    		 CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)(O)O; C
    C(=O)SC[CH](CCCCc1ccccc1)[P](O)(O)=O; CC
    (=O)SCC(CCCCc1ccccc1)P(=O)(O)O; CC(=O)SC
    [C@@H](CCCCc1ccccc1)[P](O)(O)=O    		 [(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid
    11013 8XX 1 C22 H25 N3 O2 InChI=1S/C22H25N3O2/c1-14
    -5-8-17(9-6-14)23(3)22(27
    )16-7-12-19-20(13-16)25(1
    8-10-11-18)15(2)21(26)24(
    19)4/h5-9,12-13,15,18H,10
    -11H2,1-4H3/t15-/m1/s1;
    BFUVXHIKTHZHOZ-OAHLLOKOSA-N    		 Cc1ccc(cc1)N(C)C(=O)c2ccc3c(c2)N([C@@H](
    C(=O)N3C)C)C4CC4; C[C@H]1N(C2CC2)c3cc(cc
    c3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4; Cc1ccc(
    cc1)N(C)C(=O)c2ccc3c(c2)N(C(C(=O)N3C)C)C
    4CC4; C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)C(
    =O)N(C)c4ccc(C)cc4    		 (3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
    11014 8XY
    CHEMBL4555677    		 2 C17 H11 Br N2 O S InChI=1S/C17H11BrN2OS/c18
    -11-5-4-10-8-16(22-15(10)
    9-11)17(21)20-14-3-1-2-13
    -12(14)6-7-19-13/h1-9,19H
    ,(H,20,21);
    REBSMDZUSJUELV-UHFFFAOYSA-N    		 c4c3cc(C(Nc1cccc2nccc12)=O)sc3cc(Br)c4;
    Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34;
    c1cc2c(cc[nH]2)c(c1)NC(=O)c3cc4ccc(cc4s
    3)Br    		 6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide
    11015 8XZ 2 C13 H19 O4 P S InChI=1S/C13H19O4PS/c1-11
    (14)19-10-13(18(15,16)17)
    9-5-8-12-6-3-2-4-7-12/h2-
    4,6-7,13H,5,8-10H2,1H3,(H
    2,15,16,17)/t13-/m1/s1;
    YKOSPDLKXQRIKT-CYBMUJFWSA-N    		 CC(=O)SCC(CCCc1ccccc1)P(=O)(O)O; CC(=O)S
    C[C@@H](CCCc1ccccc1)[P](O)(O)=O; CC(=O)S
    C[C@@H](CCCc1ccccc1)P(=O)(O)O; CC(=O)SC[
    CH](CCCc1ccccc1)[P](O)(O)=O    		 [(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid
    11016 8Y0 1 C41 H51 F3 N6 O5 InChI=1S/C41H51F3N6O5/c42
    -41(43,44)40(55)46-26-18-
    11-13-25-36(52)49-30-31-2
    0-14-15-22-33(31)39-38(34
    -23-16-17-24-35(34)49)47-
    48-50(39)27-19-10-8-6-4-2
    -1-3-5-7-9-12-21-32(51)28
    -45-29-37(53)54/h12,14-17
    ,20-24,28H,1-11,13,18-19,
    25-27,29-30H2,(H,46,55)(H
    ,53,54)/b21-12+,45-28+;
    XTXBLKQONYTAIB-ABCDOUFNSA-N    		 c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)CCCCCC
    CCCCCC/C=C/C(=O)/C=N/CC(=O)O)C(=O)CCCCCN
    C(=O)C(F)(F)F; OC(=O)CN=CC(=O)/C=C/CCCCC
    CCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O
    )CCCCCNC(=O)C(F)(F)F; c1ccc-2c(c1)CN(c3c
    cccc3-c4c2n(nn4)CCCCCCCCCCCCC=CC(=O)C=NC
    C(=O)O)C(=O)CCCCCNC(=O)C(F)(F)F; OC(=O)C
    N=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(C
    c4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F    		 (E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine
    11017 8Y1
    CHEMBL5269564    		 4 C20 H19 N3 O S InChI=1S/C20H19N3OS/c21-1
    1-18(14-5-2-1-3-6-14)23-1
    0-8-16-17(13-25-19(16)20(
    23)24)15-7-4-9-22-12-15/h
    1-7,9,12-13,18H,8,10-11,2
    1H2/t18-/m0/s1;
    XFQSGUURGVJNCH-SFHVURJKSA-N    		 c1ccc(cc1)C(CN)N2CCc3c(csc3C2=O)c4cccnc4
    ; c1ccc(cc1)[C@H](CN)N2CCc3c(csc3C2=O)c4
    cccnc4; NC[CH](N1CCc2c(scc2c3cccnc3)C1=O
    )c4ccccc4; NC[C@H](N1CCc2c(scc2c3cccnc3)
    C1=O)c4ccccc4; NCC(c1ccccc1)N3CCc2c(csc2
    C3=O)c4cnccc4    		 6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
    11018 8Y2
    CHEMBL4176822    		 1 C26 H24 N2 O4 S2 InChI=1S/C26H24N2O4S2/c1-
    2-34(30,31)22-12-10-19(11
    -13-22)15-24(29)28-25-16-
    21(18-33-25)23-9-6-14-27-
    26(23)32-17-20-7-4-3-5-8-
    20/h3-14,16,18H,2,15,17H2
    ,1H3,(H,28,29);
    RHPSXPWLHPRNOB-UHFFFAOYSA-N    		 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3c
    ccnc3OCc4ccccc4; CC[S](=O)(=O)c1ccc(CC(=
    O)Nc2scc(c2)c3cccnc3OCc4ccccc4)cc1    		 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide
    11019 8Y4 2 C14 H14 N6 O2 S InChI=1S/C14H14N6O2S/c1-2
    0-11-10(12(22)19-13(15)18
    -11)17-14(20)23-7-9(21)16
    -8-5-3-2-4-6-8/h2-6H,7H2,
    1H3,(H,16,21)(H3,15,18,19
    ,22);
    ZDOIVRCQPDEDGR-UHFFFAOYSA-N    		 Cn1c2c(nc1SCC(=O)Nc3ccccc3)C(=O)NC(=N2)N
    ; Cn1c(SCC(=O)Nc2ccccc2)nc3C(=O)NC(=Nc13
    )N; c1ccc(cc1)NC(=O)CSc3nc2C(=O)NC(=Nc2n
    3C)N    		 2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
    11020 8Y5
    CHEMBL4159082    		 1 C27 H23 N3 O4 S2 InChI=1S/C27H23N3O4S2/c1-
    2-36(32,33)23-10-8-19(9-1
    1-23)14-25(31)30-26-15-22
    (18-35-26)24-7-4-12-29-27
    (24)34-17-21-6-3-5-20(13-
    21)16-28/h3-13,15,18H,2,1
    4,17H2,1H3,(H,30,31);
    JXRNAZFJZOAFOB-UHFFFAOYSA-N    		 CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3ccc
    nc3OCc4cccc(c4)C#N)cc1; CCS(=O)(=O)c1ccc
    (cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4
    )C#N    		 ~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
    11021 8Y6
    CHEMBL3125026
    ZINC000095920932    		 2 C25 H14 F2 N4 O5 InChI=1S/C25H14F2N4O5/c26
    -15-7-17-14(24(33)30-10-2
    9-17)6-11(15)9-31-18-8-16
    (27)12-3-5-36-22(12)20(18
    )19(21(31)25(34)35)13-2-1
    -4-28-23(13)32/h1-8,10H,9
    H2,(H,28,32)(H,34,35)(H,2
    9,30,33);
    ZPEMEBKNEHMBJS-UHFFFAOYSA-N    		 O=C1c2cc(c(F)cc2N=CN1)Cn4c(c(c5c3occc3c(
    F)cc45)C6=CC=CNC6=O)C(=O)O; OC(=O)c1n(Cc
    2cc3C(=O)NC=Nc3cc2F)c4cc(F)c5ccoc5c4c1C6
    =CC=CNC6=O; c1coc2c1c(cc3c2c(c(n3Cc4cc5c
    (cc4F)N=CNC5=O)C(=O)O)C6=CC=CNC6=O)F    		 4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
    11022 8Y7 2 C8 H9 N5 O3 S InChI=1S/C8H9N5O3S/c1-13-
    5-4(6(16)12-7(9)11-5)10-8
    (13)17-2-3(14)15/h2H2,1H3
    ,(H,14,15)(H3,9,11,12,16);
    QISKTUNYOVVFHP-UHFFFAOYSA-N    		 c21nc(n(c1N=C(NC2=O)N)C)SCC(O)=O; Cn1c(S
    CC(O)=O)nc2C(=O)NC(=Nc12)N; Cn1c2c(nc1SC
    C(=O)O)C(=O)NC(=N2)N    		 [(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
    11023 8Y8
    CHEMBL4173467    		 1 C22 H20 N2 O4 S2 InChI=1S/C22H20N2O4S2/c1-
    3-30(26,27)18-7-4-15(5-8-
    18)11-21(25)24-22-12-17(1
    4-29-22)19-10-16(13-23)6-
    9-20(19)28-2/h4-10,12,14H
    ,3,11H2,1-2H3,(H,24,25);
    QMPAKLUOYZNDSW-UHFFFAOYSA-N    		 CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc(
    ccc3OC)C#N)cc1; CCS(=O)(=O)c1ccc(cc1)CC(
    =O)Nc2cc(cs2)c3cc(ccc3OC)C#N    		 ~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
    11024 8Y9 0 C9 H16 N5 O8 P InChI=1S/C9H16N5O8P/c10-8
    (11)12-6-7(16)13-9(17)14(
    6)5-1-3(15)4(22-5)2-21-23
    (18,19)20/h3-6,15H,1-2H2,
    (H4,10,11,12)(H,13,16,17)
    (H2,18,19,20)/t3-,4+,5+,6
    -/m0/s1;
    IMJMAQUBWVPHQG-KCDKBNATSA-N    		 C1C(C(OC1N2C(C(=O)NC2=O)NC(=N)N)COP(=O)(
    O)O)O; NC(=N)N[C@H]1N([C@H]2C[C@H](O)[C@
    @H](CO[P](O)(O)=O)O2)C(=O)NC1=O; [H]/N=C
    (/N)\N[C@@H]1C(=O)NC(=O)N1[C@H]2C[C@@H](
    [C@H](O2)COP(=O)(O)O)O; NC(=N)N[CH]1N([C
    H]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC
    1=O    		 [(2~{R},3~{S},5~{R})-5-[(5~{S})-5-carbamimidamido-2,4-bis(oxidanylidene)imidazolidin-1-yl]-3-oxidanyl-oxolan-2-yl]methy l dihydrogen phosphate;
    (S)-Gh
    11025 8YA 2 C23 H23 Cl F N7 O InChI=1S/C23H23ClFN7O/c1-
    13-2-3-17-15(11-29-30-17)
    19(13)20-16(24)10-14-22(2
    1(20)25)27-12-28-23(14)32
    -8-6-31(7-9-32)18(33)4-5-
    26/h2-3,10-12H,4-9,26H2,1
    H3,(H,29,30);
    VJDYKBMYNVLSKK-UHFFFAOYSA-N    		 c4cc(C)c(c1c(Cl)cc2c(ncnc2c1F)N3CCN(C(CC
    N)=O)CC3)c5cnnc45; Cc1ccc2[nH]ncc2c1c3c(
    Cl)cc4c(ncnc4c3F)N5CCN(CC5)C(=O)CCN; Cc1
    ccc2c(c1c3c(cc4c(c3F)ncnc4N5CCN(CC5)C(=O
    )CCN)Cl)cn[nH]2    		 3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one;
    KRAS(G12C) inhibitor, aziridine form, bound form
    11026 8YB
    CHEMBL3105681
    ZINC000103233606    		 3 C26 H20 Cl2 N2 O4 S2 InChI=1S/C26H20Cl2N2O4S2/
    c1-2-36(33,34)19-12-10-16
    (11-13-19)14-22(31)29-26-
    30-23(17-6-5-7-18(27)15-1
    7)25(35-26)24(32)20-8-3-4
    -9-21(20)28/h3-13,15H,2,1
    4H2,1H3,(H,29,30,31);
    GRWNPFJXINLSNF-UHFFFAOYSA-N    		 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(
    =O)c3ccccc3Cl)c4cccc(c4)Cl; CC[S](=O)(=O
    )c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3Cl)c(n2)
    c4cccc(Cl)c4)cc1    		 ~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
    11027 8YC
    CHEMBL379522
    ZINC000013687371    		 2 C14 H20 N4 O2 InChI=1S/C14H20N4O2/c15-7
    -11-3-4-12(8-16)18(11)13(
    20)9-17-14(10-19)5-1-2-6-
    14/h11-12,17,19H,1-6,9-10
    H2/t11-,12+;
    VZOVKVCGZDERPK-TXEJJXNPSA-N    		 C1CCC(C1)(CO)NCC(=O)N2[C@H](CC[C@H]2C#N)
    C#N; C1CCC(C1)(CO)NCC(=O)N2C(CCC2C#N)C#N
    ; OCC1(CCCC1)NCC(=O)N2[CH](CC[CH]2C#N)C#
    N; OCC1(CCCC1)NCC(=O)N2[C@H](CC[C@H]2C#N
    )C#N    		 (2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile
    11028 8YD 1 C23 H22 Cl F N6 O InChI=1S/C23H22ClFN6O/c1-
    3-18(32)30-6-8-31(9-7-30)
    23-14-10-16(24)20(21(25)2
    2(14)26-12-27-23)19-13(2)
    4-5-17-15(19)11-28-29-17/
    h4-5,10-12H,3,6-9H2,1-2H3
    ,(H,28,29);
    BNGJOZTWYUJUMW-UHFFFAOYSA-N    		 c4c5c(c(c2c(Cl)cc3c(N1CCN(C(CC)=O)CC1)nc
    nc3c2F)c(C)c4)cnn5; CCC(=O)N1CCN(CC1)c2c
    3cc(c(c(c3ncn2)F)c4c(ccc5c4cn[nH]5)C)Cl;
    CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23
    )c4c(C)ccc5[nH]ncc45    		 1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one;
    KRAS(G12C) inhibitor, acrylamide form, bound form
    11029 8YE 1 C14 H16 N4 O3 InChI=1S/C14H16N4O3/c1-2-
    3-11-6-12(16-21-11)14(20)
    17-8-10-7-15-18(4-5-19)13
    (10)9-17/h6-9,19H,2-5H2,1
    H3;
    NYKTWGKCNASWSV-UHFFFAOYSA-N    		 CCCc1onc(c1)C(=O)n2cc3cnn(CCO)c3c2; CCCc
    1cc(no1)C(=O)n2cc3cnn(c3c2)CCO    		 [1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
    11030 8YF 20 C12 H19 N3 O5 S InChI=1S/C12H19N3O5S/c1-6
    (16)9(11(17)18)7-4-8(10(1
    5-7)12(19)20)21-3-2-14-5-
    13/h5-7,9,15-16H,2-4H2,1H
    3,(H2,13,14)(H,17,18)(H,1
    9,20)/t6-,7-,9-/m1/s1;
    KSLAOLVLEKIZMQ-ZXFLCMHBSA-N    		 C[CH](O)[CH]([CH]1CC(=C(N1)C(O)=O)SCCNC=
    N)C(O)=O; C[C@@H](O)[C@H]([C@H]1CC(=C(N1
    )C(O)=O)SCCNC=N)C(O)=O; [H]/N=C/NCCSC1=C
    (N[C@H](C1)[C@@H]([C@@H](C)O)C(=O)O)C(=O
    )O; CC(C(C1CC(=C(N1)C(=O)O)SCCNC=N)C(=O)
    O)O    		 (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid;
    Imipenem, hydrolyzed form
    11031 8YH
    ZINC000006726755    		 2 C11 H22 N2 O InChI=1S/C11H22N2O/c1-3-4
    -7-12-11(14)13-8-5-10(2)6
    -9-13/h10H,3-9H2,1-2H3,(H
    ,12,14);
    GASMLRFTKRLWLW-UHFFFAOYSA-N    		 CCCCNC(=O)N1CCC(CC1)C; CCCCNC(=O)N1CCC(C
    )CC1    		 ~{N}-butyl-4-methyl-piperidine-1-carboxamide
    11032 8YI
    ZINC000019255986    		 2 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c14-1
    0(15)9(13-3-1-2-4-13)5-8-
    6-11-7-12-8/h1-4,6-7,9H,5
    H2,(H,11,12)(H,14,15)/t9-
    /m0/s1;
    XTGWWGRMXKSWQM-VIFPVBQESA-N    		 O=C(O)C(Cc1[NH]cnc1)n1cccc1; c1ccn(c1)C(
    Cc2cnc[nH]2)C(=O)O; c1ccn(c1)[C@@H](Cc2c
    nc[nH]2)C(=O)O; OC(=O)[C@H](Cc1[nH]cnc1)
    n2cccc2; OC(=O)[CH](Cc1[nH]cnc1)n2cccc2    		 (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid
    11033 8YJ
    CHEMBL1426702
    ZINC000000164898    		 2 C15 H11 Cl O3 S InChI=1S/C15H11ClO3S/c16-
    11-7-5-10(6-8-11)13(17)9-
    20-14-4-2-1-3-12(14)15(18
    )19/h1-8H,9H2,(H,18,19);
    SWPTTWQFPBNDMV-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)SCC(=O)c2ccc(cc2)Cl; O
    C(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2; c1(ccc
    cc1SCC(=O)c2ccc(cc2)Cl)C(O)=O    		 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid
    11034 8YL 14 C17 H27 N3 O6 S InChI=1S/C17H27N3O6S/c1-7
    -12(11(8(2)21)16(23)24)19
    -13(17(25)26)14(7)27-9-5-
    10(18-6-9)15(22)20(3)4/h7
    -12,18-19,21H,5-6H2,1-4H3
    ,(H,23,24)(H,25,26)/t7-,8
    -,9+,10+,11-,12-/m1/s1;
    ILVWWUFTACAPIZ-PQTSNVLCSA-N    		 C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](C2)
    C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O; C[C@@H]
    1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C
    )C)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O; CC1C
    (NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C(C
    )O)C(=O)O; C[C@@H](O)[C@H]([C@@H]1NC(=C(
    S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)
    C(O)=O)C(O)=O    		 (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;
    Meropenem, hydrolyzed form
    11035 8YM
    ZINC000000161528    		 2 C15 H12 O3 S InChI=1S/C15H12O3S/c1-10(
    16)11-6-2-4-8-13(11)19-14
    -9-5-3-7-12(14)15(17)18/h
    2-9H,1H3,(H,17,18);
    UVKUNTVZWDIEDN-UHFFFAOYSA-N    		 CC(=O)c1ccccc1Sc2ccccc2C(=O)O; CC(=O)c1c
    cccc1Sc2ccccc2C(O)=O; c1ccc(c(c1)Sc2c(cc
    cc2)C(O)=O)C(C)=O    		 2-[(2-acetylphenyl)sulfanyl]benzoic acid
    11036 8YN 0 C9 H14 N3 O7 P InChI=1S/C9H14N3O7P/c10-9
    -11-2-4(8(14)12-9)6-1-5(1
    3)7(19-6)3-18-20(15,16)17
    /h2,5-7,13H,1,3H2,(H2,15,
    16,17)(H3,10,11,12,14)/t5
    -,6+,7+/m0/s1;
    LMPCXRMBUOVHQD-RRKCRQDMSA-N    		 C1C(C(OC1C2=CN=C(NC2=O)N)COP(=O)(O)O)O;
    NC1=NC=C([C@H]2C[C@H](O)[C@@H](CO[P](O)(
    O)=O)O2)C(=O)N1; C1[C@@H]([C@H](O[C@H]1C
    2=CN=C(NC2=O)N)COP(=O)(O)O)O; NC1=NC=C([
    CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N
    1    		 Pseudoisocytidine
    11037 8YO
    ZINC000000066138    		 0 C10 H8 O4 InChI=1S/C10H8O4/c1-13-7-
    4-2-3-6-5-8(10(11)12)14-9
    (6)7/h2-5H,1H3,(H,11,12);
    UOCNTRAAJNWDND-UHFFFAOYSA-N    		 COc1cccc2c1oc(c2)C(=O)O; COc1cccc2cc(oc1
    2)C(O)=O    		 7-methoxy-1-benzofuran-2-carboxylic acid
    11038 8YP
    CHEMBL2228377
    ZINC000001693270    		 1 C10 H20 O InChI=1S/C10H20O/c1-2-3-4
    -5-6-7-8-9-10-11/h10H,2-9
    H2,1H3;
    KSMVZQYAVGTKIV-UHFFFAOYSA-N    		 CCCCCCCCCC=O decanal
    11039 8YQ 0 C36 H35 Cl N2 O7 InChI=1S/C36H35ClN2O7/c1-
    21-25(6-3-7-27(21)24-8-9-
    31-34(15-24)44-11-10-43-3
    1)20-46-33-17-32(45-19-23
    -5-2-4-22(12-23)18-38)26(
    13-29(33)37)14-30-28(36(4
    1)42)16-35(40)39-30/h2-13
    ,15,17,28,30,35,39-40H,14
    ,16,18-20,38H2,1H3,(H,41,
    42)/t28-,30-,35-/m1/s1;
    YRYUBNOJILTDAA-GMBIYBECSA-N    		 Cc1c(COc2cc(OCc3cccc(CN)c3)c(C[CH]4N[CH]
    (O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OC=COc6
    c5; Cc1c(cccc1c2ccc3c(c2)OC=CO3)COc4cc(c
    (cc4Cl)C[C@@H]5[C@@H](C[C@H](N5)O)C(=O)O
    )OCc6cccc(c6)CN; Cc1c(cccc1c2ccc3c(c2)OC
    =CO3)COc4cc(c(cc4Cl)CC5C(CC(N5)O)C(=O)O)
    OCc6cccc(c6)CN; Cc1c(COc2cc(OCc3cccc(CN)
    c3)c(C[C@H]4N[C@H](O)C[C@H]4C(O)=O)cc2Cl
    )cccc1c5ccc6OC=COc6c5    		 (2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
    11040 8YR
    ZINC000012506592    		 0 C6 H11 N O3 InChI=1S/C6H11NO3/c7-5(6(
    8)9)4-1-2-10-3-4/h4-5H,1-
    3,7H2,(H,8,9)/t4-,5-/m0/s
    1;
    HAKFKLNJIKJGET-WHFBIAKZSA-N    		 C1COC[C@H]1[C@@H](C(=O)O)N; C1COCC1C(C(=
    O)O)N; N[CH]([CH]1CCOC1)C(O)=O; N[C@@H](
    [C@H]1CCOC1)C(O)=O    		 (2S)-2-azanyl-2-[(3R)-oxolan-3-yl]ethanoic acid
    11041 8YT
    ZINC000053275627    		 1 C17 H24 N2 O3 InChI=1S/C17H24N2O3/c1-11
    -10-14(11)15-4-2-13(22-15
    )3-5-16(20)19-8-6-12(7-9-
    19)17(18)21/h2,4,11-12,14
    H,3,5-10H2,1H3,(H2,18,21)
    /t11-,14-/m1/s1;
    KDDWUCROKBAIBA-BXUZGUMPSA-N    		 C[C@@H]1C[C@H]1c2ccc(o2)CCC(=O)N3CCC(CC3
    )C(=O)N; C[CH]1C[CH]1c2oc(CCC(=O)N3CCC(C
    C3)C(N)=O)cc2; CC1CC1c2ccc(o2)CCC(=O)N3C
    CC(CC3)C(=O)N; C[C@@H]1C[C@H]1c2oc(CCC(=
    O)N3CCC(CC3)C(N)=O)cc2    		 1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide
    11042 8YU
    CHEMBL4529599
    ZINC000002574328    		 0 C9 H13 N InChI=1S/C9H13N/c1-7-4-3-
    5-8(2)9(7)6-10/h3-5H,6,10
    H2,1-2H3;
    ZFDBHFFKSQCNML-UHFFFAOYSA-N    		 Cc1cccc(c1CN)C; Cc1cccc(C)c1CN (2,6-dimethylphenyl)methanamine
    11043 8YV
    ZINC000100028860    		 4 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h2
    -4,7-10H,1H2,(H,12,13)/t2
    -,3-,4+/m1/s1;
    VBUYCZFBVCCYFD-JJYYJPOSSA-N    		 C(C(C(C(C(=O)C(=O)O)O)O)O)O; C(C(CO)O)(O
    )C(C(C(=O)O)=O)O; C([C@H]([C@H]([C@@H](C
    (=O)C(=O)O)O)O)O)O; OC[CH](O)[CH](O)[CH]
    (O)C(=O)C(O)=O; OC[C@@H](O)[C@@H](O)[C@H
    ](O)C(=O)C(O)=O    		 2-keto-D-gluconic acid;
    (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid;
    D-fructosonic acid
    11044 8YW
    ZINC000009689958    		 1 C16 H14 N2 O6 InChI=1S/C16H14N2O6/c19-1
    3(10-1-4-12(5-2-10)18(21)
    22)8-17-16(20)11-3-6-14-1
    5(7-11)24-9-23-14/h1-7,13
    ,19H,8-9H2,(H,17,20)/t13-
    /m0/s1;
    GNQZCOZNCNCXMO-ZDUSSCGKSA-N    		 O[C@@H](CNC(=O)c1ccc2OCOc2c1)c3ccc(cc3)[
    N+]([O-])=O; c1cc(ccc1C(CNC(=O)c2ccc3c(c
    2)OCO3)O)[N+](=O)[O-]; O[CH](CNC(=O)c1cc
    c2OCOc2c1)c3ccc(cc3)[N+]([O-])=O; c1cc(c
    cc1[C@H](CNC(=O)c2ccc3c(c2)OCO3)O)[N+](=
    O)[O-]    		 ~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide
    11045 8YX
    ZINC000001605512    		 0 C6 H5 Br2 N O InChI=1S/C6H5Br2NO/c7-3-1
    -4(8)6(10)5(9)2-3/h1-2,10
    H,9H2;
    UFWSOGOVXJBJDP-UHFFFAOYSA-N    		 c1c(cc(c(c1N)O)Br)Br; Nc1cc(Br)cc(Br)c1O 2-azanyl-4,6-bis(bromanyl)phenol
    11046 8YZ
    CHEMBL4084368    		 4 C35 H34 N2 O7 InChI=1S/C35H34N2O7/c1-22
    -13-28(18-37-30(19-38)35(
    39)40)33(43-20-25-6-3-5-2
    4(14-25)17-36)16-32(22)44
    -21-27-7-4-8-29(23(27)2)2
    6-9-10-31-34(15-26)42-12-
    11-41-31/h3-10,13-16,30,3
    7-38H,11-12,18-21H2,1-2H3
    ,(H,39,40)/t30-/m1/s1;
    UWNXGZKSIKQKAH-SSEXGKCCSA-N    		 Cc1cc(CN[CH](CO)C(O)=O)c(OCc2cccc(c2)C#N
    )cc1OCc3cccc(c3C)c4ccc5OCCOc5c4; Cc1cc(C
    N[C@H](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OC
    c3cccc(c3C)c4ccc5OCCOc5c4; Cc1cc(c(cc1OC
    c2cccc(c2C)c3ccc4c(c3)OCCO4)OCc5cccc(c5)
    C#N)CNC(CO)C(=O)O; Cc1cc(c(cc1OCc2cccc(c
    2C)c3ccc4c(c3)OCCO4)OCc5cccc(c5)C#N)CN[C
    @H](CO)C(=O)O    		 (2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid
    11047 8Z0
    CHEMBL4173216    		 4 C41 H48 N4 O8 S InChI=1S/C41H48N4O8S/c1-2
    4-11-9-12-25(2)29(24)21-4
    2-39(49)36-41(3,4)54-23-4
    5(36)40(50)34(46)30(19-26
    -13-7-6-8-14-26)43-38(48)
    33(28-17-18-52-22-28)44-3
    7(47)32-20-27-15-10-16-31
    (51-5)35(27)53-32/h6-16,2
    0,28,30,33-34,36,46H,17-1
    9,21-23H2,1-5H3,(H,42,49)
    (H,43,48)(H,44,47)/t28-,3
    0-,33-,34-,36+/m0/s1;
    ZNVSERMHCCYPMY-JZILQDPNSA-N    		 Cc1cccc(c1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]
    ([C@H](Cc3ccccc3)NC(=O)[C@H]([C@H]4CCOC4
    )NC(=O)c5cc6cccc(c6o5)OC)O)(C)C)C; COc1c
    ccc2cc(oc12)C(=O)N[CH]([CH]3CCOC3)C(=O)N
    [CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[C
    H]5C(=O)NCc6c(C)cccc6C; COc1cccc2cc(oc12
    )C(=O)N[C@@H]([C@H]3CCOC3)C(=O)N[C@@H](C
    c4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C
    (=O)NCc6c(C)cccc6C; Cc1cccc(c1CNC(=O)C2C
    (SCN2C(=O)C(C(Cc3ccccc3)NC(=O)C(C4CCOC4)
    NC(=O)c5cc6cccc(c6o5)OC)O)(C)C)C    		 (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3 -yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-1657
    11048 8Z1 4 C22 H24 F3 N5 O InChI=1S/C22H24F3N5O/c1-1
    2(2)21(17(11-26)19(27)31-
    20-18(21)13(3)28-29-20)14
    -8-15(22(23,24)25)10-16(9
    -14)30-6-4-5-7-30/h8-10,1
    2H,4-7,27H2,1-3H3,(H,28,2
    9)/t21-/m0/s1;
    NOKJZHRLDAOFCV-NRFANRHFSA-N    		 Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)N4CCCC
    4)C(F)(F)F)C(C)C)C#N)N; CC(C)[C]1(c2cc(c
    c(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C
    )c14)C#N; CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F
    )N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N; N#C
    C=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c
    3)N4CCCC4)C(C)C; Cc1c2c([nH]n1)OC(=C([C@
    @]2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#
    N)N    		 (4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
    11049 8Z2
    ZINC000096014532    		 1 C33 H56 N7 O17 P3 S InChI=1S/C33H56N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -24(42)61-17-16-35-23(41)
    14-15-36-31(45)28(44)33(2
    ,3)19-54-60(51,52)57-59(4
    9,50)53-18-22-27(56-58(46
    ,47)48)26(43)32(55-22)40-
    21-39-25-29(34)37-20-38-3
    0(25)40/h12-13,20-22,26-2
    8,32,43-44H,4-11,14-19H2,
    1-3H3,(H,35,41)(H,36,45)(
    H,49,50)(H,51,52)(H2,34,3
    7,38)(H2,46,47,48)/b13-12
    +/t22-,26-,27-,28+,32-/m1
    /s1;
    IRFYVBULXZMEDE-DEEZISNZSA-N    		 CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@
    H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C
    @H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)O; CCCCCCCCCC=CC(=O)SCCNC(=O)CCN
    C(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C
    (C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCC
    CCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(
    C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]
    ([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc
    23; CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)
    [C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O
    )n2cnc3c(N)ncnc23
    11050 8Z3
    CHEMBL5184560    		 1 C29 H32 F N O6 S InChI=1S/C29H32FNO6S/c1-1
    5-11-12-19(21(32)13-15)22
    -16(2)23-25-18(9-8-10-20(
    25)30)14-31(38(7,35)36)26
    (23)17(3)24(22)27(28(33)3
    4)37-29(4,5)6/h8-13,27,32
    H,14H2,1-7H3,(H,33,34)/t2
    7-/m0/s1;
    CBVIAFDVGLUIGG-MHZLTWQESA-N    		 Cc1ccc(c(O)c1)c2c(C)c3c(N(Cc4cccc(F)c34)
    [S](C)(=O)=O)c(C)c2[CH](OC(C)(C)C)C(O)=O
    ; Cc1ccc(c(O)c1)c2c(C)c3c(N(Cc4cccc(F)c3
    4)[S](C)(=O)=O)c(C)c2[C@H](OC(C)(C)C)C(O
    )=O; Cc1ccc(c(c1)O)c2c(c-3c(c(c2[C@@H](C
    (=O)O)OC(C)(C)C)C)N(Cc4c3c(ccc4)F)S(=O)(
    =O)C)C; Cc1ccc(c(c1)O)c2c(c-3c(c(c2C(C(=
    O)O)OC(C)(C)C)C)N(Cc4c3c(ccc4)F)S(=O)(=O
    )C)C    		 (2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    11051 8Z4
    CHEMBL4208363    		 1 C29 H33 N3 O4 InChI=1S/C29H33N3O4/c1-18
    (2)32-29(35)24-7-5-4-6-23
    (24)27(30-32)21-12-13-26(
    36-3)25(16-21)19-8-10-20(
    11-9-19)28(34)31-15-14-22
    (33)17-31/h4-5,8-13,16,18
    ,22-24,33H,6-7,14-15,17H2
    ,1-3H3/t22-,23+,24-/m1/s1;
    UNEWFLJRNQWALM-TZRRMPRUSA-N    		 CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)c4
    ccc(cc4)C(=O)N5CCC(C5)O)OC; CC(C)N1C(=O)
    [C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)c4cc
    c(cc4)C(=O)N5CC[C@H](C5)O)OC; COc1ccc(cc
    1c2ccc(cc2)C(=O)N3CC[CH](O)C3)C4=NN(C(C)
    C)C(=O)[CH]5CC=CC[CH]45; COc1ccc(cc1c2cc
    c(cc2)C(=O)N3CC[C@@H](O)C3)C4=NN(C(C)C)C
    (=O)[C@@H]5CC=CC[C@H]45    		 (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-
    11052 8Z5
    ZINC000002566214    		 2 C7 H6 Br I InChI=1S/C7H6BrI/c8-5-6-2
    -1-3-7(9)4-6/h1-4H,5H2;
    BACZSVQZBSCWIG-UHFFFAOYSA-N    		 BrCc1cccc(I)c1; c1cc(cc(c1)I)CBr Alpha-Bromo-3-Iodotoluene
    11053 8Z6 1 C11 H10 O2 S InChI=1S/C11H10O2S/c1-7-9
    (12)5-8(6-10(7)13)11-3-2-
    4-14-11/h2-4,8H,1,5-6H2;
    UVAAMJSQZGJWHM-UHFFFAOYSA-N    		 [CH2]=[C]1C(=O)C[CH](CC1=O)c2sccc2; C=C1
    C(=O)CC(CC1=O)c2cccs2    		 2-methylidene-5-thiophen-2-yl-cyclohexane-1,3-dione
    11054 8Z7
    CHEMBL4086524
    ZINC000006730838    		 1 C20 H22 F3 N3 O InChI=1S/C20H22F3N3O/c21-
    20(22,23)16-7-4-8-18(13-1
    6)25-19(27)24-17-9-11-26(
    12-10-17)14-15-5-2-1-3-6-
    15/h1-8,13,17H,9-12,14H2,
    (H2,24,25,27);
    MXZRHPHRSQJCML-UHFFFAOYSA-N    		 c1ccc(cc1)CN2CCC(CC2)NC(=O)Nc3cccc(c3)C(
    F)(F)F; FC(F)(F)c1cccc(NC(=O)NC2CCN(CC2)
    Cc3ccccc3)c1; C3C(NC(=O)Nc1cc(C(F)(F)F)c
    cc1)CCN(Cc2ccccc2)C3    		 N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
    11055 8Z8
    CHEMBL4794363    		 2 C19 H17 Cl F3 N5 O InChI=1S/C19H17ClF3N5O/c1
    -29-12-6-10-2-3-11(7-12)2
    7(10)18-16(15-13(22)4-9(2
    1)5-14(15)23)17(20)26-19-
    24-8-25-28(18)19/h4-5,8,1
    0-12H,2-3,6-7H2,1H3/t10-,
    11+,12+;
    QLFREGOMFNYDON-GDNZZTSVSA-N    		 COC1CC2CCC(C1)N2c3c(c(nc4n3ncn4)Cl)c5c(c
    c(cc5F)F)F; COC1C[C@H]2CC[C@@H](C1)N2c3c
    (c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F; CO[C@H]
    1C[C@H]2CC[C@@H](C1)N2c3n4ncnc4nc(Cl)c3c
    5c(F)cc(F)cc5F; CO[CH]1C[CH]2CC[CH](C1)N
    2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F    		 5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
    11056 8Z9
    ZINC000085617707    		 31 C16 H30 O2 InChI=1S/C16H30O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16(17)18/h10-11H,2-9
    ,12-15H2,1H3,(H,17,18)/b1
    1-10-;
    NNNVXFKZMRGJPM-KHPPLWFESA-N    		 O=C(O)CCCC\C=C/CCCCCCCCC; CCCCCCCCCC=CCC
    CCC(=O)O; CCCCCCCCC\C=C/CCCCC(O)=O; CCCC
    CCCCCC=CCCCCC(O)=O; CCCCCCCCC/C=C\CCCCC(
    =O)O    		 Sapienic acid
    11057 8ZA
    CHEMBL4074213    		 1 C23 H29 Cl2 N3 O InChI=1S/C23H29Cl2N3O/c1-
    2-3-13-27-14-11-20(12-15-
    27)28(17-18-7-5-4-6-8-18)
    23(29)26-19-9-10-21(24)22
    (25)16-19/h4-10,16,20H,2-
    3,11-15,17H2,1H3,(H,26,29
    );
    VPHJABWIKCBGMC-UHFFFAOYSA-N    		 C(CCC)N3CCC(N(Cc1ccccc1)C(Nc2cc(Cl)c(Cl)
    cc2)=O)CC3; CCCCN1CCC(CC1)N(Cc2ccccc2)C(
    =O)Nc3ccc(Cl)c(Cl)c3; CCCCN1CCC(CC1)N(Cc
    2ccccc2)C(=O)Nc3ccc(c(c3)Cl)Cl    		 N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea
    11058 8ZB 10 C12 H17 N5 O3 InChI=1S/C12H17N5O3/c1-2-
    3-6-8(18)9(19)12(20-6)17-
    5-16-7-10(13)14-4-15-11(7
    )17/h4-6,8-9,12,18-19H,2-
    3H2,1H3,(H2,13,14,15)/t6-
    ,8-,9-,12-/m1/s1;
    BKDAOQOLDUJANJ-WOUKDFQISA-N    		 CCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2
    ncnc3N)O)O; CCCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)O; CCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3
    c(N)ncnc23; CCC[C@H]1O[C@H]([C@H](O)[C@@
    H]1O)n2cnc3c(N)ncnc23    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-propyl-oxolane-3,4-diol
    11059 8ZC
    CHEMBL5183885
    ZINC000004785358    		 1 C16 H12 F N3 O2 InChI=1S/C16H12FN3O2/c17-
    10-6-4-9(5-7-10)15(21)14-
    13(18)12(16(19)22)11-3-1-
    2-8-20(11)14/h1-8H,18H2,(
    H2,19,22);
    ORCDRDYWPJRKDA-UHFFFAOYSA-N    		 c1ccn2c(c1)c(c(c2C(=O)c3ccc(cc3)F)N)C(=O
    )N; NC(=O)c1c(N)c(n2ccccc12)C(=O)c3ccc(F
    )cc3    		 2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carboxamide
    11060 8ZD 1 C28 H37 F3 N4 O2 InChI=1S/C28H37F3N4O2/c1-
    4-9-20(3)34-16-14-24(15-1
    7-34)35(19-21-10-6-7-13-2
    5(21)33-26(36)5-2)27(37)3
    2-23-12-8-11-22(18-23)28(
    29,30)31/h6-8,10-13,18,20
    ,24H,4-5,9,14-17,19H2,1-3
    H3,(H,32,37)(H,33,36)/t20
    -/m1/s1;
    UHTIDTWXNLTVFU-HXUWFJFHSA-N    		 CCCC(C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=
    O)Nc3cccc(c3)C(F)(F)F; CCC[CH](C)N1CCC(C
    C1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C
    (F)(F)F; CCC[C@@H](C)N1CCC(CC1)N(Cc2cccc
    c2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F; FC(
    F)(F)c1cccc(c1)NC(=O)N(C2CCN(CC2)C(CCC)C
    )Cc3ccccc3NC(CC)=O    		 N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide
    11061 8ZE
    CHEMBL4582404
    ZINC000004271837    		 1 C9 H10 O3 InChI=1S/C9H10O3/c10-6-7-
    1-2-8-9(5-7)12-4-3-11-8/h
    1-2,5,10H,3-4,6H2;
    FFLHNBGNAWYMRH-UHFFFAOYSA-N    		 c1cc2c(cc1CO)OCCO2; OCc1ccc2OCCOc2c1; O1
    c2c(OCC1)cc(cc2)CO    		 2,3-dihydro-1,4-benzodioxin-6-ylmethanol
    11062 8ZF
    CHEMBL4297522
    DB15102    		 2 C24 H27 F2 N5 O4 InChI=1S/C24H27F2N5O4/c1-
    4-30-21-14(11-27-23-16(21
    )9-15(28-23)13-29-5-7-35-
    8-6-29)12-31(24(30)32)22-
    19(25)17(33-2)10-18(34-3)
    20(22)26/h9-11H,4-8,12-13
    H2,1-3H3,(H,27,28);
    HCDMJFOHIXMBOV-UHFFFAOYSA-N    		 CCN1c2c3cc([nH]c3ncc2CN(C1=O)c4c(c(cc(c4
    F)OC)OC)F)CN5CCOCC5; CCN1C(=O)N(Cc2cnc3[
    nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c
    5F    		 11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one;
    Pemigatinib
    11063 8ZG 8 C21 H20 Cl F N4 O InChI=1S/C21H20ClFN4O/c1-
    2-20(28)26-7-9-27(10-8-26
    )21-16-11-17(22)15(12-19(
    16)24-13-25-21)14-5-3-4-6
    -18(14)23/h3-6,11-13H,2,7
    -10H2,1H3;
    JPFKOCMCIFOGHK-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c
    cccc4F; c3(c1ccccc1F)c(Cl)cc4c(N2CCN(CC2
    )C(=O)CC)ncnc4c3; CCC(=O)N1CCN(CC1)c2c3c
    c(c(cc3ncn2)c4ccccc4F)Cl    		 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
    11064 8ZH 1 C23 H24 Cl N5 O2 S InChI=1S/C23H24ClN5O2S/c1
    -14-4-2-7-18(24)20(14)29-
    22(31)19-13-26-23(32-19)2
    8-17-6-3-5-15(12-17)21(30
    )27-16-8-10-25-11-9-16/h2
    -7,12-13,16,25H,8-11H2,1H
    3,(H,26,28)(H,27,30)(H,29
    ,31);
    CCCAUTZOBQTZLJ-UHFFFAOYSA-N    		 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O
    )NC4CCNCC4)Cl; Cc1cccc(Cl)c1NC(=O)c2sc(N
    c3cccc(c3)C(=O)NC4CCNCC4)nc2    		 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide
    11065 8ZI 1 C28 H47 N5 O6 InChI=1S/C28H47N5O6/c1-26
    (2,3)12-17(34)32-21(27(4,
    5)6)25(39)33-13-15-18(28(
    15,7)8)19(33)24(38)31-16(
    20(35)22(29)36)11-14-9-10
    -30-23(14)37/h14-16,18-21
    ,35H,9-13H2,1-8H3,(H2,29,
    36)(H,30,37)(H,31,38)(H,3
    2,34)/t14-,15-,16-,18-,19
    -,20+,21+/m0/s1;
    AQCHRJCCMXXILC-CMBJTQIYSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)CC(
    C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O)C;
    CC(C)(C)CC(=O)N[CH](C(=O)N1C[CH]2[CH]([C
    H]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=
    O)C2(C)C)C(C)(C)C; CC(C)(C)CC(=O)N[C@H](
    C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](
    C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C2(C)C)C
    (C)(C)C; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(
    O)C(N)=O)N(CC21)C(=O)C(NC(=O)CC(C)(C)C)C
    (C)(C)C; CC1([C@@H]2[C@H]1[C@H](N(C2)C(=
    O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C)C(=O)N[
    C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)N)O)C    		 (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    11066 8ZJ 0 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c1-16
    -15(20)11-7-8-18-13(19)9-
    12(17-14(11)18)10-5-3-2-4
    -6-10/h2-9,19H,1H3,(H,16,
    20);
    AAXXCVSAFRNQEF-UHFFFAOYSA-N    		 c3c(c2cc(O)n1c(c(cc1)C(NC)=O)n2)cccc3; C
    NC(=O)c1ccn2c1nc(cc2O)c3ccccc3; CNC(=O)c
    1ccn2c(O)cc(nc12)c3ccccc3    		 4-hydroxy-N-methyl-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
    11067 8ZK 1 C25 H28 Cl N5 O2 S InChI=1S/C25H28ClN5O2S/c1
    -3-16-11-17(23(32)29-18-7
    -9-27-10-8-18)13-19(12-16
    )30-25-28-14-21(34-25)24(
    33)31-22-15(2)5-4-6-20(22
    )26/h4-6,11-14,18,27H,3,7
    -10H2,1-2H3,(H,28,30)(H,2
    9,32)(H,31,33);
    AVCRYIXULVHLPG-UHFFFAOYSA-N    		 CCc1cc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(
    c1)C(=O)NC4CCNCC4; CCc1cc(cc(c1)Nc2ncc(s
    2)C(=O)Nc3c(cccc3Cl)C)C(=O)NC4CCNCC4    		 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide
    11068 8ZL
    CHEMBL5080665    		 1 C26 H35 N5 O7 S InChI=1S/C26H35N5O7S/c1-2
    7-21(32)10-11-22(33)31-12
    -6-9-20(31)24(35)28-18-13
    -38-26(37)17-8-5-4-7-16(1
    7)14-39-15-19(29-23(18)34
    )25(36)30(2)3/h4-5,7-8,18
    -20H,6,9-15H2,1-3H3,(H,27
    ,32)(H,28,35)(H,29,34)/t1
    8-,19-,20+/m1/s1;
    DXVZHGSXTJTODF-AQNXPRMDSA-N    		 CNC(=O)CCC(=O)N1CCC[CH]1C(=O)N[CH]2COC(=
    O)c3ccccc3CSC[CH](NC2=O)C(=O)N(C)C; CNC(
    =O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O
    )c3ccccc3CSC[C@@H](NC2=O)C(=O)N(C)C; CNC
    (=O)CCC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc
    3CSCC(NC2=O)C(=O)N(C)C    		 (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
    11069 8ZM
    CHEMBL4065757
    ZINC000006139807    		 3 C10 H7 N5 O InChI=1S/C10H7N5O/c16-9-6
    -8(7-4-2-1-3-5-7)11-10-12
    -13-14-15(9)10/h1-6,16H;
    ZEMGYOQXYFNSGE-UHFFFAOYSA-N    		 c3(c1nc2n(c(c1)O)nnn2)ccccc3; c1ccc(cc1)
    c2cc(n3c(n2)nnn3)O; Oc1cc(nc2nnnn12)c3cc
    ccc3    		 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol
    11070 8ZN 1 C24 H23 Cl F3 N5 O2 S InChI=1S/C24H23ClF3N5O2S/
    c1-13-3-2-4-18(25)20(13)3
    3-22(35)19-12-30-23(36-19
    )32-17-10-14(9-15(11-17)2
    4(26,27)28)21(34)31-16-5-
    7-29-8-6-16/h2-4,9-12,16,
    29H,5-8H2,1H3,(H,30,32)(H
    ,31,34)(H,33,35);
    AMLFZMSYVMSKCA-UHFFFAOYSA-N    		 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)C(F)
    (F)F)C(=O)NC4CCNCC4)nc2; Cc1cccc(c1NC(=O
    )c2cnc(s2)Nc3cc(cc(c3)C(F)(F)F)C(=O)NC4C
    CNCC4)Cl    		 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)-5-(trifluoromethyl)phenyl]amino]-1,3-thiazole-5-carboxamide
    11071 8ZO 1 C12 H12 O4 S InChI=1S/C12H12O4S/c1-2-7
    -16-12(13)10-8-17(14,15)1
    1-6-4-3-5-9(10)11/h2-6,10
    H,1,7-8H2/t10-/m1/s1;
    FZYNHWOAZRRURO-SNVBAGLBSA-N    		 C=CCOC(=O)[C@@H]1C[S](=O)(=O)c2ccccc12;
    C=CCOC(=O)[C@@H]1CS(=O)(=O)c2c1cccc2; C=
    CCOC(=O)[CH]1C[S](=O)(=O)c2ccccc12; C=CC
    OC(=O)C1CS(=O)(=O)c2c1cccc2    		 prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate
    11072 8ZP 0 C21 H21 N3 O4 InChI=1S/C21H21N3O4/c25-1
    8-12-17(13-6-2-1-3-7-13)2
    2-19-15(10-11-24(18)19)20
    (26)23-16-9-5-4-8-14(16)2
    1(27)28/h1-3,6-7,10-12,14
    ,16,25H,4-5,8-9H2,(H,23,2
    6)(H,27,28)/t14-,16+/m1/s
    1;
    MWJZGDMHPDPJGC-ZBFHGGJFSA-N    		 c1ccc(cc1)c2cc(n3ccc(c3n2)C(=O)N[C@H]4CC
    CC[C@H]4C(=O)O)O; c1ccc(cc1)c2cc(n3ccc(c
    3n2)C(=O)NC4CCCCC4C(=O)O)O; OC(=O)[C@@H]
    1CCCC[C@@H]1NC(=O)c2ccn3c(O)cc(nc23)c4cc
    ccc4; OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccn3c(
    O)cc(nc23)c4ccccc4; c1ccccc1c4cc(O)n2c(c
    (cc2)C(NC3CCCCC3C(O)=O)=O)n4    		 (1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid
    11073 8ZQ 1 C29 H29 Cl N6 O2 S InChI=1S/C29H29ClN6O2S/c1
    -17-5-4-7-23(30)26(17)36-
    28(38)25-16-33-29(39-25)3
    5-21-14-18(22-6-2-3-8-24(
    22)31)13-19(15-21)27(37)3
    4-20-9-11-32-12-10-20/h2-
    8,13-16,20,32H,9-12,31H2,
    1H3,(H,33,35)(H,34,37)(H,
    36,38);
    IPDDCJRBTYYNRD-UHFFFAOYSA-N    		 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)C(=
    O)NC4CCNCC4)c5ccccc5N)Cl; Cc1cccc(Cl)c1N
    C(=O)c2sc(Nc3cc(cc(c3)c4ccccc4N)C(=O)NC5
    CCNCC5)nc2    		 2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
    11074 8ZR 2 C10 H14 Cu N4 S InChI=1S/C10H14N4S.Cu/c1-
    8-5-4-6-9(12-8)7-11-13-10
    (15)14(2)3;/h4-7H,1-3H3,(
    H,13,15);/b11-7+;;
    ZYDBCACRMLYTBZ-RVDQCCQOSA-N    		 [Cu].CN(C)C(=S)NN=Cc1cccc(C)n1; CC1=CC=C
    C2=[N]1[Cu]3[N](=C2)NC(=[S]3)N(C)C    		 ~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine
    11075 8ZS 0 C17 H17 N3 O3 InChI=1S/C17H17N3O3/c1-11
    (10-21)18-17(23)13-7-8-20
    -15(22)9-14(19-16(13)20)1
    2-5-3-2-4-6-12/h2-9,11,21
    -22H,10H2,1H3,(H,18,23)/t
    11-/m0/s1;
    ITBCNKWLEPCZJP-NSHDSACASA-N    		 C[C@@H](CO)NC(=O)c1ccn2c1nc(cc2O)c3ccccc
    3; C[C@@H](CO)NC(=O)c1ccn2c(O)cc(nc12)c3
    ccccc3; CC(CO)NC(=O)c1ccn2c1nc(cc2O)c3cc
    ccc3; C[CH](CO)NC(=O)c1ccn2c(O)cc(nc12)c
    3ccccc3; c1ccccc1c2cc(O)n3ccc(c3n2)C(NC(
    CO)C)=O    		 4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
    11076 8ZT 1 C25 H28 Cl N5 O3 S InChI=1S/C25H28ClN5O3S/c1
    -17-3-2-4-21(26)23(17)29-
    24(32)22-16-27-25(35-22)2
    8-18-13-19(30-5-9-33-10-6
    -30)15-20(14-18)31-7-11-3
    4-12-8-31/h2-4,13-16H,5-1
    2H2,1H3,(H,27,28)(H,29,32
    );
    FISCIEKUXURIRB-UHFFFAOYSA-N    		 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)N4C
    COCC4)N5CCOCC5)Cl; Cc1cccc(Cl)c1NC(=O)c2
    sc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)nc2    		 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide
    11077 8ZU
    CHEMBL116159
    ZINC000000157748    		 3 C10 H12 O2 InChI=1S/C10H12O2/c1-2-3-
    8-4-6-9(7-5-8)10(11)12/h4
    -7H,2-3H2,1H3,(H,11,12);
    ATZHGRNFEFVDDJ-UHFFFAOYSA-N    		 CCCc1ccc(cc1)C(=O)O; CCCc1ccc(cc1)C(O)=O 4-propylbenzoic acid
    11078 8ZV
    CHEMBL3970282    		 2 C28 H38 N2 O9 S InChI=1S/C28H38N2O9S/c1-3
    5-14-16-37-24-18-23(19-25
    (20-24)38-17-15-36-2)27(3
    1)29-11-13-39-28(32)26-10
    -6-7-12-30(26)40(33,34)21
    -22-8-4-3-5-9-22/h3-5,8-9
    ,18-20,26H,6-7,10-17,21H2
    ,1-2H3,(H,29,31)/t26-/m0/
    s1;
    SJJQRFSCVQPRPK-SANMLTNESA-N    		 COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[C@@
    H]2CCCCN2[S](=O)(=O)Cc3ccccc3; C(CNC(c1c
    c(cc(OCCOC)c1)OCCOC)=O)OC(C2CCCCN2S(Cc3c
    cccc3)(=O)=O)=O; COCCOc1cc(cc(c1)OCCOC)C
    (=O)NCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3;
    COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)[C@
    @H]2CCCCN2S(=O)(=O)Cc3ccccc3; COCCOc1cc(
    OCCOC)cc(c1)C(=O)NCCOC(=O)[CH]2CCCCN2[S]
    (=O)(=O)Cc3ccccc3    		 2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
    11079 8ZW 1 C22 H23 Cl N4 O4 S2 InChI=1S/C22H23ClN4O4S2/c
    1-14-4-3-5-18(23)20(14)26
    -21(28)19-13-24-22(32-19)
    25-15-10-16(27-6-8-31-9-7
    -27)12-17(11-15)33(2,29)3
    0/h3-5,10-13H,6-9H2,1-2H3
    ,(H,24,25)(H,26,28);
    JWVBEFCCTKVFPM-UHFFFAOYSA-N    		 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)[S](
    C)(=O)=O)N4CCOCC4)nc2; Cc1cccc(c1NC(=O)c
    2cnc(s2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)
    Cl    		 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]-1,3-thiazole-5-carboxamide
    11080 8ZX
    CHEMBL449635
    ZINC000000161203    		 8 C8 H9 N O2 InChI=1S/C8H9NO2/c1-11-7-
    4-2-6(3-5-7)8(9)10/h2-5H,
    1H3,(H2,9,10);
    GUCPYIYFQVTFSI-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)N; COc1ccc(cc1)C(N)=O 4-methoxybenzamide
    11081 8ZZ 2 C23 H23 Cl F N5 O2 S InChI=1S/C23H23ClFN5O2S/c
    1-13-4-2-7-16(24)20(13)30
    -22(32)19-12-27-23(33-19)
    28-15-6-3-5-14(10-15)21(3
    1)29-18-8-9-26-11-17(18)2
    5/h2-7,10,12,17-18,26H,8-
    9,11H2,1H3,(H,27,28)(H,29
    ,31)(H,30,32)/t17-,18-/m1
    /s1;
    RRUBGRARVNLPQT-QZTJIDSGSA-N    		 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)
    N[C@@H]4CCNC[C@H]4F)nc2; Cc1cccc(c1NC(=O
    )c2cnc(s2)Nc3cccc(c3)C(=O)N[C@@H]4CCNC[C
    @H]4F)Cl; Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc
    cc(c3)C(=O)NC4CCNCC4F)Cl; Cc1cccc(Cl)c1N
    C(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CCNC[CH]
    4F)nc2    		 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
    11082 900
    CHEMBL429743
    ZINC000016052730    		 2 C28 H21 Cl N2 O4 InChI=1S/C28H21ClN2O4/c1-
    33-26-15-23-24(16-27(26)3
    4-2)30-13-12-25(23)35-20-
    10-11-21-17(14-20)4-3-5-2
    2(21)28(32)31-19-8-6-18(2
    9)7-9-19/h3-16H,1-2H3,(H,
    31,32);
    WUBFAXNVDMCVIO-UHFFFAOYSA-N    		 COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc5ccc(Cl
    )cc5)c3)c2cc1OC; COc1cc2c(ccnc2cc1OC)Oc3
    ccc4c(c3)cccc4C(=O)Nc5ccc(cc5)Cl; Clc1cc
    c(cc1)NC(=O)c5cccc4cc(Oc2c3cc(OC)c(OC)cc
    3ncc2)ccc45    		 N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
    11083 901
    ZINC000003991177    		 1 C32 H40 N4 O10 S InChI=1S/C32H40N4O10S/c1-
    4-21-17-20(12-13-25(21)36
    (29(40)32(45)46)26-10-6-5
    -9-22(26)30(41)42)18-24(3
    4-19(2)37)28(39)33-15-8-7
    -11-27(38)35-23(31(43)44)
    14-16-47-3/h5-6,9-10,12-1
    3,17,23-24H,4,7-8,11,14-1
    6,18H2,1-3H3,(H,33,39)(H,
    34,37)(H,35,38)(H,41,42)(
    H,43,44)(H,45,46)/t23-,24
    -/m0/s1;
    JYWLVKREVMTEJA-ZEQRLZLVSA-N    		 CCc1cc(C[CH](NC(C)=O)C(=O)NCCCCC(=O)N[CH
    ](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2
    C(O)=O; CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCC
    C(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)
    =O)c2ccccc2C(O)=O; CCc1cc(ccc1N(c2ccccc2
    C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCC(=O)NC(
    CCSC)C(=O)O)NC(=O)C; CCc1cc(ccc1N(c2cccc
    c2C(=O)O)C(=O)C(=O)O)C[C@@H](C(=O)NCCCCC
    (=O)N[C@@H](CCSC)C(=O)O)NC(=O)C; O=C(N(c
    1ccccc1C(=O)O)c2ccc(cc2CC)CC(C(=O)NCCCCC
    (=O)NC(C(=O)O)CCSC)NC(=O)C)C(=O)O    		 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AM INO]-BENZOIC ACID;
    COMPOUND 19
    11084 902
    CHEMBL241070
    ZINC000024926382    		 1 C25 H25 Br N6 O5 S2 InChI=1S/C25H25BrN6O5S2/c
    26-21-22(37-14-20(33)34)2
    4(25-28-30-31-29-25)38-23
    (21)17-7-4-8-19(13-17)27-
    18-9-11-32(12-10-18)39(35
    ,36)15-16-5-2-1-3-6-16/h1
    -8,13,18,27H,9-12,14-15H2
    ,(H,33,34)(H,28,29,30,31);
    XUNHAAXAXQCMHA-UHFFFAOYSA-N    		 c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3
    )c4c(c(c(s4)c5n[nH]nn5)OCC(=O)O)Br; O=S(
    =O)(N4CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2B
    r)c3nnnn3)CC4)Cc5ccccc5; OC(=O)COc1c(Br)
    c(sc1c2n[nH]nn2)c3cccc(NC4CCN(CC4)[S](=O
    )(=O)Cc5ccccc5)c3    		 {[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID
    11085 903
    CHEMBL357488
    DB02432
    ZINC000024662085    		 1 C35 H36 F N3 O9 InChI=1S/C35H36FN3O9/c1-2
    1(40)37-29(19-23-13-16-27
    (26(18-23)32(43)48-2)35(3
    6,33(44)45)34(46)47)30(41
    )38-28-10-6-7-17-39(31(28
    )42)20-22-11-14-25(15-12-
    22)24-8-4-3-5-9-24/h3-5,8
    -9,11-16,18,28-29H,6-7,10
    ,17,19-20H2,1-2H3,(H,37,4
    0)(H,38,41)(H,44,45)(H,46
    ,47)/t28-,29-/m0/s1;
    RLLAUERCSKPFGD-VMPREFPWSA-N    		 CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)OC)C(C(=O
    )O)(C(=O)O)F)C(=O)N[C@H]2CCCCN(C2=O)Cc3c
    cc(cc3)c4ccccc4; COC(=O)c1cc(C[C@H](NC(C
    )=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc
    4)C2=O)ccc1C(F)(C(O)=O)C(O)=O; COC(=O)c1
    cc(C[CH](NC(C)=O)C(=O)N[CH]2CCCCN(Cc3ccc
    (cc3)c4ccccc4)C2=O)ccc1C(F)(C(O)=O)C(O)=
    O; O=C(O)C(F)(C(=O)O)c1c(C(=O)OC)cc(cc1)
    CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc
    2)cc3)CCCC4; CC(=O)NC(Cc1ccc(c(c1)C(=O)O
    C)C(C(=O)O)(C(=O)O)F)C(=O)NC2CCCCN(C2=O)
    Cc3ccc(cc3)c4ccccc4    		 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID;
    RU90395
    11086 904
    CHEMBL4206836
    ZINC000144822687    		 1 C24 H22 F2 N6 O3 S InChI=1S/C24H22F2N6O3S/c1
    -3-32(2)36(34,35)31-19-7-
    6-18(25)20(21(19)26)22(33
    )17-12-30-24-16(17)8-14(9
    -29-24)15-10-27-23(28-11-
    15)13-4-5-13/h6-13,31H,3-
    5H2,1-2H3,(H,29,30);
    DKNZQPXIIHLUHU-UHFFFAOYSA-N    		 O=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2c
    c(cnc2nc3)c4cnc(nc4)C5CC5; CCN(C)S(=O)(=
    O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4
    cnc(nc4)C5CC5)F; CCN(C)[S](=O)(=O)Nc1ccc
    (F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc
    4)C5CC5    		 N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
    11087 905
    CHEMBL1230642
    ZINC000012338906    		 1 C25 H28 F N5 O6 S InChI=1S/C25H28FN5O6S/c1-
    3-36-16-12-19(22(26)21(13
    -16)37-4-2)23(30-15-8-9-1
    8(24(28)29)20(32)11-15)25
    (33)31-38(34,35)17-7-5-6-
    14(27)10-17/h5-13,23,30,3
    2H,3-4,27H2,1-2H3,(H3,28,
    29)(H,31,33)/t23-/m1/s1;
    MLPXCKVDBGAVRJ-HSZRJFAPSA-N    		 CCOc1cc(OCC)c(F)c(c1)[CH](Nc2ccc(C(N)=N)
    c(O)c2)C(=O)N[S](=O)(=O)c3cccc(N)c3; [H]
    N=C(c1ccc(cc1O)NC(c2cc(cc(c2F)OCC)OCC)C(
    =O)NS(=O)(=O)c3cccc(c3)N)N; CCOc1cc(OCC)
    c(F)c(c1)[C@@H](Nc2ccc(C(N)=N)c(O)c2)C(=
    O)N[S](=O)(=O)c3cccc(N)c3; O=S(=O)(c1ccc
    c(N)c1)NC(=O)C(c2cc(OCC)cc(OCC)c2F)Nc3cc
    c(C(=[N@H])N)c(O)c3; [H]/N=C(/c1ccc(cc1O
    )N[C@H](c2cc(cc(c2F)OCC)OCC)C(=O)NS(=O)(
    =O)c3cccc(c3)N)\N    		 (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY-2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDINE
    11088 906
    ZINC000098208611    		 2 C23 H31 N5 O3 InChI=1S/C23H31N5O3/c1-3-
    31-26-17-19-4-6-21(7-5-19
    )30-15-10-18(2)9-12-27-13
    -14-28(23(27)29)20-8-11-2
    5-22(24)16-20/h4-8,11,16-
    18H,3,9-10,12-15H2,1-2H3,
    (H2,24,25)/b26-17+/t18-/m
    0/s1;
    SRJKGDFZRYDLKM-WYZSWBMLSA-N    		 CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2
    =O)c3ccnc(c3)N; O=C2N(c1ccnc(N)c1)CCN2CC
    C(CCOc3ccc(\C=N\OCC)cc3)C; CCON=Cc1ccc(c
    c1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)N; CCON
    =Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(N)
    c3)cc1; CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CC
    N(C2=O)c3ccnc(N)c3)cc1    		 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
    11089 907
    CHEMBL48608
    DB04215
    ZINC000033359893    		 2 C16 H14 Br N3 O InChI=1S/C16H14BrN3O/c1-8
    -4-11(15(21)12(17)5-8)14-
    7-10-6-9(16(18)19)2-3-13(
    10)20-14/h2-7,20-21H,1H3,
    (H3,18,19);
    BVTBOJXEAPSOEB-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)Br)[O-])c2cc3cc(ccc3[nH]2)C
    (=[NH2+])N; Brc3cc(cc(c2cc1cc(ccc1n2)\C(
    =[NH2+])N)c3[O-])C; Cc1cc(Br)c([O-])c(c1
    )c2[nH]c3ccc(cc3c2)C(N)=[NH2+]    		 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE;
    CRA_9076
    11090 908
    CHEMBL4204999    		 2 C27 H30 N4 O4 InChI=1S/C27H30N4O4/c1-16
    (2)31-27(34)21-7-5-4-6-20
    (21)25(30-31)19-12-13-23(
    35-3)22(14-19)17-8-10-18(
    11-9-17)26(33)29-15-24(28
    )32/h4-5,8-14,16,20-21H,6
    -7,15H2,1-3H3,(H2,28,32)(
    H,29,33)/t20-,21+/m0/s1;
    STNWAGAHKRPYDJ-LEWJYISDSA-N    		 CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3c
    cc(c(c3)c4ccc(cc4)C(=O)NCC(=O)N)OC; COc1
    ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C
    )C)C(=O)[CH]4CC=CC[CH]34; CC(C)N1C(=O)C2
    CC=CCC2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)N
    CC(=O)N)OC; COc1ccc(cc1c2ccc(cc2)C(=O)NC
    C(N)=O)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H
    ]34    		 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
    11091 909 1 C27 H30 N6 O2 InChI=1S/C27H30N6O2/c1-16
    -24(17(2)34)25(19-5-7-20(
    8-6-19)29-18(3)35)26(28-1
    6)27-30-22-10-9-21(15-23(
    22)31-27)33-13-11-32(4)12
    -14-33/h5-10,15,28H,11-14
    H2,1-4H3,(H,29,35)(H,30,3
    1);
    LLOIMHBHMFEZKV-UHFFFAOYSA-N    		 Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(C
    C4)C)c5ccc(cc5)NC(=O)C)C(=O)C; CN1CCN(CC
    1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c
    4c5ccc(NC(C)=O)cc5    		 N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide
    11092 90A 1 C13 H25 N O7 InChI=1S/C13H25NO7/c1-12(
    15)14-3-5-19-7-9-21-11-10
    -20-8-6-18-4-2-13(16)17/h
    2-11H2,1H3,(H,14,15)(H,16
    ,17);
    QYCYVPYJQWWUNK-UHFFFAOYSA-N    		 CC(=O)NCCOCCOCCOCCOCCC(O)=O; CC(=O)NCCOC
    COCCOCCOCCC(=O)O; C(NC(C)=O)COCCOCCOCCOC
    CC(O)=O    		 2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid
    11093 90B 1 C23 H23 Br Cl N5 O2 S InChI=1S/C23H23BrClN5O2S/
    c1-13-3-2-4-18(25)20(13)3
    0-22(32)19-12-27-23(33-19
    )29-17-10-14(9-15(24)11-1
    7)21(31)28-16-5-7-26-8-6-
    16/h2-4,9-12,16,26H,5-8H2
    ,1H3,(H,27,29)(H,28,31)(H
    ,30,32);
    QPHLKSOMHMCVPZ-UHFFFAOYSA-N    		 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)Br)
    C(=O)NC4CCNCC4)Cl; Cc1cccc(Cl)c1NC(=O)c2
    sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2    		 2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
    11094 90C
    CHEMBL4597043    		 3 C30 H36 N2 O2 InChI=1S/C30H36N2O2/c1-23
    (2)31-18-20-32(21-19-31)2
    7-14-10-25(11-15-27)30(26
    -12-16-28(34)17-13-26)29(
    9-6-22-33)24-7-4-3-5-8-24
    /h3-5,7-8,10-17,23,33-34H
    ,6,9,18-22H2,1-2H3/b30-29
    +;
    RUUIHSHMHGOGMZ-QVIHXGFCSA-N    		 CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccc
    cc3)c4ccc(cc4)O; CC(C)N1CCN(CC1)c2ccc(cc
    2)C(c3ccc(O)cc3)=C(CCCO)c4ccccc4; CC(C)N
    1CCN(CC1)c2ccc(cc2)/C(c3ccc(O)cc3)=C(/CC
    CO)c4ccccc4    		 4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
    11095 90D 4 C30 H42 F N3 O4 InChI=1S/C30H42FN3O4/c1-4
    -22-10-5-11-23(20-22)28-2
    5(13-6-14-26(28)31)30(37,
    16-9-18-33-29(36)38-3)24-
    12-8-19-34(21-24)27(35)15
    -7-17-32-2/h5-6,10-11,13-
    14,20,24,32,37H,4,7-9,12,
    15-19,21H2,1-3H3,(H,33,36
    )/t24-,30+/m1/s1;
    ZTHQDSYJEPZECE-HLADLETHSA-N    		 CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)
    ([C@@H]3CCCN(C3)C(=O)CCCNC)O; CCc3cccc(c
    1c(cccc1F)C(CCCNC(=O)OC)(O)C2CCCN(C2)C(=
    O)CCCNC)c3; CCc1cccc(c1)c2c(cccc2F)C(CCC
    NC(=O)OC)(C3CCCN(C3)C(=O)CCCNC)O; CCc1cc
    cc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH]
    3CCCN(C3)C(=O)CCCNC; CCc1cccc(c1)c2c(F)c
    ccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C
    (=O)CCCNC    		 methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate
    11096 90E 1 C23 H22 Cl F2 N5 O2 S InChI=1S/C23H22ClF2N5O2S/
    c1-13-4-2-7-16(24)19(13)3
    1-21(33)17-11-28-22(34-17
    )29-15-6-3-5-14(10-15)20(
    32)30-18-8-9-27-12-23(18,
    25)26/h2-7,10-11,18,27H,8
    -9,12H2,1H3,(H,28,29)(H,3
    0,32)(H,31,33)/t18-/m1/s1;
    HZPGXKUXZFAZJJ-GOSISDBHSA-N    		 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)
    N[C@@H]4CCNCC4(F)F)nc2; Cc1cccc(c1NC(=O)
    c2cnc(s2)Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4(
    F)F)Cl; Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(
    c3)C(=O)N[CH]4CCNCC4(F)F)nc2; Cc1cccc(c1
    NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4
    (F)F)Cl    		 2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
    11097 90F 3 C32 H36 Cl2 F N7 O3 InChI=1S/C32H36Cl2FN7O3/c
    1-3-29(43)37-28-15-21(41-
    8-6-20(7-9-41)42-10-12-44
    -13-11-42)14-26(35)31(28)
    38-32-23-16-22(4-5-27(23)
    39-40-32)45-19(2)30-24(33
    )17-36-18-25(30)34/h4-5,1
    4-20H,3,6-13H2,1-2H3,(H,3
    7,43)(H2,38,39,40)/t19-/m
    1/s1;
    DZCSXXJKTFXZJX-LJQANCHMSA-N    		 CCC(=O)Nc1cc(cc(c1Nc2c3cc(ccc3[nH]n2)OC(
    C)c4c(cncc4Cl)Cl)F)N5CCC(CC5)N6CCOCC6; C
    CC(=O)Nc1cc(cc(F)c1Nc2n[nH]c3ccc(O[CH](C
    )c4c(Cl)cncc4Cl)cc23)N5CCC(CC5)N6CCOCC6;
    CCC(=O)Nc1cc(cc(c1Nc2c3cc(ccc3[nH]n2)O[
    C@H](C)c4c(cncc4Cl)Cl)F)N5CCC(CC5)N6CCOC
    C6; CCC(=O)Nc1cc(cc(F)c1Nc2n[nH]c3ccc(O[
    C@H](C)c4c(Cl)cncc4Cl)cc23)N5CCC(CC5)N6C
    COCC6    		 ~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propanamide
    11098 90G
    CHEMBL483874
    ZINC000040943187    		 2 C11 H10 Cl N3 O S InChI=1S/C11H10ClN3OS/c12
    -8-3-1-7(2-4-8)9-5-10(15-
    14-9)13-11(16)6-17/h1-5,1
    7H,6H2,(H2,13,14,15,16);
    JALQHWDJULITDF-UHFFFAOYSA-N    		 SCC(=O)Nc1[nH]nc(c1)c2ccc(Cl)cc2; c1cc(c
    cc1c2cc([nH]n2)NC(=O)CS)Cl; O=C(CS)Nc1cc
    (nn1)c2ccc(cc2)Cl    		 N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide
    11099 90H 1 C25 H38 F3 N5 O6 InChI=1S/C25H38F3N5O6/c1-
    23(2,3)17(32-22(39)25(26,
    27)28)21(38)33-10-12-14(2
    4(12,4)5)15(33)19(36)31-1
    3(16(34)20(37)29-6)9-11-7
    -8-30-18(11)35/h11-17,34H
    ,7-10H2,1-6H3,(H,29,37)(H
    ,30,35)(H,31,36)(H,32,39)
    /t11-,12-,13-,14-,15-,16+
    ,17+/m0/s1;
    QDKCXRMRZLIIFP-OGEQHFGCSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@
    @H]3CCNC3=O)[C@H](C(=O)NC)O)C; CNC(=O)[C
    H](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3
    [CH](CN2C(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)
    C)C3(C)C; CNC(=O)[C@H](O)[C@H](C[C@@H]1C
    CNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O
    )[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C;
    CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F
    )(F)F)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O)C;
    CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)NC
    )N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C    		 (1R,2S,5S)-N-{(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    11100 90I 2 C29 H36 N4 O6 InChI=1S/C29H36N4O6/c34-2
    5(28(37)31-15-13-20-8-3-1
    -4-9-20)23(18-22-14-16-30
    -26(22)35)32-27(36)24-12-
    7-17-33(24)29(38)39-19-21
    -10-5-2-6-11-21/h1-6,8-11
    ,22-25,34H,7,12-19H2,(H,3
    0,35)(H,31,37)(H,32,36)/t
    22-,23-,24-,25+/m0/s1;
    AJCTZJFZKXWMHB-OJJQZRKESA-N    		 c1ccc(cc1)CCNC(=O)C(C(CC2CCNC2=O)NC(=O)C
    3CCCN3C(=O)OCc4ccccc4)O; O[CH]([CH](C[CH
    ]1CCNC1=O)NC(=O)[CH]2CCCN2C(=O)OCc3ccccc
    3)C(=O)NCCc4ccccc4; c1ccc(cc1)CCNC(=O)[C
    @@H]([C@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H]3
    CCCN3C(=O)OCc4ccccc4)O; O[C@H]([C@H](C[C
    @@H]1CCNC1=O)NC(=O)[C@@H]2CCCN2C(=O)OCc3
    ccccc3)C(=O)NCCc4ccccc4    		 benzyl (S)-2-(((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)carbamoyl)pyrrolidine-1-carboxylate;
    (phenylmethyl) (2S)-2-[[(2S)-3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
    11101 90J 2 C11 H10 F N3 O S InChI=1S/C11H10FN3OS/c12-
    8-3-1-7(2-4-8)9-5-13-15-1
    1(9)14-10(16)6-17/h1-5,17
    H,6H2,(H2,13,14,15,16);
    HWWIANSIKWTQRY-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2c[nH]nc2NC(=O)CS; c2c(c1ccc
    (F)cc1)c(nn2)NC(=O)CS; c1cc(ccc1c2c[nH]n
    c2NC(=O)CS)F    		 N-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
    11102 90K 1 C24 H20 Cl N5 O2 S InChI=1S/C24H20ClN5O2S/c1
    -14-5-2-10-19(25)21(14)30
    -23(32)20-13-27-24(33-20)
    29-17-8-3-6-15(11-17)22(3
    1)28-18-9-4-7-16(26)12-18
    /h2-13H,26H2,1H3,(H,27,29
    )(H,28,31)(H,30,32);
    LNMMQCKJDHNCQP-UHFFFAOYSA-N    		 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)
    Nc4cccc(N)c4)nc2; Cc1cccc(c1NC(=O)c2cnc(
    s2)Nc3cccc(c3)C(=O)Nc4cccc(c4)N)Cl    		 2-[[3-[(3-aminophenyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
    11103 90L 1 C29 H48 O4 InChI=1S/C29H48O4/c1-20(8
    -5-15-28(2,3)33)24-13-14-
    25-22(9-6-16-29(24,25)4)1
    2-11-21-18-26(31)23(10-7-
    17-30)27(32)19-21/h9,11-1
    2,18,20,23-27,30-33H,5-8,
    10,13-17,19H2,1-4H3/b12-1
    1+/t20-,23+,24-,25-,26-,2
    7-,29-/m1/s1;
    FSKKMLBYNCANGG-LIDHDOQTSA-N    		 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC
    [C@]12C)\C=C\C3=C[C@@H](O)[C@H](CCCO)[C@
    H](O)C3; CC(CCCC(C)(C)O)C1CCC2C1(CCC=C2C
    =CC3=CC(C(C(C3)O)CCCO)O)C; C[C@H](CCCC(C
    )(C)O)[C@H]1CC[C@H]2[C@@]1(CCC=C2/C=C/C3
    =C[C@H]([C@@H]([C@@H](C3)O)CCCO)O)C; C[C
    H](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)
    C=CC3=C[CH](O)[CH](CCCO)[CH](O)C3    		 (1R,2R,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]e thenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol;
    (1R,2R,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl }vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol
    11104 90M 2 C12 H12 F N3 O S InChI=1S/C12H12FN3OS/c1-7
    -11(8-2-4-9(13)5-3-8)15-1
    6-12(7)14-10(17)6-18/h2-5
    ,18H,6H2,1H3,(H2,14,15,16
    ,17);
    OEKXLMYSWGDSPL-UHFFFAOYSA-N    		 n2c(c(c(c1ccc(cc1)F)n2)C)NC(=O)CS; Cc1c(
    n[nH]c1NC(=O)CS)c2ccc(cc2)F; Cc1c([nH]nc
    1c2ccc(F)cc2)NC(=O)CS    		 N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide
    11105 90N 1 C22 H19 Cl N8 O2 S InChI=1S/C22H19ClN8O2S/c1
    -11-5-3-8-15(23)17(11)29-
    19(33)16-10-25-22(34-16)2
    8-14-7-4-6-13(9-14)18(32)
    30-21-27-12(2)26-20(24)31
    -21/h3-10H,1-2H3,(H,25,28
    )(H,29,33)(H3,24,26,27,30
    ,31,32);
    BVMIJKUOTIIKFU-UHFFFAOYSA-N    		 Cc1nc(N)nc(NC(=O)c2cccc(Nc3sc(cn3)C(=O)N
    c4c(C)cccc4Cl)c2)n1; Cc1cccc(c1NC(=O)c2c
    nc(s2)Nc3cccc(c3)C(=O)Nc4nc(nc(n4)N)C)Cl    		 2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
    11106 90O 1 C29 H48 O4 InChI=1S/C29H48O4/c1-20(8
    -5-15-28(2,3)33)24-13-14-
    25-22(9-6-16-29(24,25)4)1
    2-11-21-18-26(31)23(10-7-
    17-30)27(32)19-21/h9,11-1
    2,18,20,23-27,30-33H,5-8,
    10,13-17,19H2,1-4H3/b12-1
    1+/t20-,23-,24-,25-,26-,2
    7-,29-/m1/s1;
    FSKKMLBYNCANGG-IATMLIOWSA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCC=C2C=CC3=CC(C
    (C(C3)O)CCCO)O)C; C[CH](CCCC(C)(C)O)[CH]
    1CC[CH]2C(=CCC[C]12C)C=CC3=C[CH](O)[CH](
    CCCO)[CH](O)C3; C[C@H](CCCC(C)(C)O)[C@H]
    1CC[C@@H]2C(=CCC[C@]12C)\C=C\C3=C[C@@H](
    O)[C@@H](CCCO)[C@H](O)C3; C[C@H](CCCC(C)
    (C)O)[C@H]1CC[C@H]2[C@@]1(CCC=C2/C=C/C3=
    C[C@H]([C@H]([C@@H](C3)O)CCCO)O)C    		 (1R,2S,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol;
    (1R,2S,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl}vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol
    11107 90P 6 C24 H37 N5 O2 InChI=1S/C24H37N5O2/c1-5-
    29-13-11-17(12-14-29)25-2
    3-19-15-21(30-3)22(31-4)1
    6-20(19)26-24(27-23)28(2)
    18-9-7-6-8-10-18/h15-18H,
    5-14H2,1-4H3,(H,25,26,27);
    ROYAWJTXZUOQDE-UHFFFAOYSA-N    		 CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C
    )C4CCCCC4; c3(nc(NC1CCN(CC)CC1)c2cc(OC)c
    (cc2n3)OC)N(C)C4CCCCC4; CCN1CCC(CC1)Nc2c
    3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC    		 N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine
    11108 90Q 2 C15 H11 Cl O5 InChI=1S/C15H11ClO5/c16-9
    -3-7(1-2-10(9)18)13-6-12(
    20)15-11(19)4-8(17)5-14(1
    5)21-13/h1-5,13,17-19H,6H
    2/t13-/m1/s1;
    GOSBDBOXKLAPRA-CYBMUJFWSA-N    		 c1cc(c(cc1[C@H]2CC(=O)c3c(cc(cc3O2)O)O)C
    l)O; Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)
    c(Cl)c3; c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)
    O)O)Cl)O; Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c
    3ccc(O)c(Cl)c3    		 (2~{R})-2-(3-chloranyl-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
    11109 90R
    CHEMBL295316
    DB17048
    ZINC000000058187    		 2 C11 H8 O3 InChI=1S/C11H8O3/c1-6-5-9
    (13)10-7(11(6)14)3-2-4-8(
    10)12/h2-5,12H,1H3;
    VCMMXZQDRFWYSE-UHFFFAOYSA-N    		 O=C2c1c(cccc1O)C(C(C)=C2)=O; CC1=CC(=O)c
    2c(cccc2O)C1=O; CC1=CC(=O)c2c(O)cccc2C1=
    O    		 5-hydroxy-2-methylnaphthalene-1,4-dione;
    plumbagin
    11110 90S 1 C14 H18 Br N5 O InChI=1S/C14H18BrN5O/c1-9
    (2)12-5-13(18-17-12)14(21
    )19-4-3-11(8-19)20-7-10(1
    5)6-16-20/h5-7,9,11H,3-4,
    8H2,1-2H3,(H,17,18)/t11-/
    m0/s1;
    JFPBFPWCRUXYRC-NSHDSACASA-N    		 CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc
    (cn3)Br; CC(C)c1cc([nH]n1)C(=O)N2CCC(C2)
    n3cc(cn3)Br; CC(C)c1cc([nH]n1)C(=O)N2CC[
    CH](C2)n3cc(Br)cn3; CC(C)c1cc([nH]n1)C(=
    O)N2CC[C@@H](C2)n3cc(Br)cn3; c3(cc(C(=O)
    N2CCC(n1cc(cn1)Br)C2)nn3)C(C)C    		 [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone
    11111 90T 1 C23 H21 Cl N4 O4 S InChI=1S/C23H21ClN4O4S/c1
    -13-4-2-7-17(24)19(13)27-
    20(29)18-11-25-23(33-18)2
    6-16-6-3-5-14(10-16)21(30
    )28-9-8-15(12-28)22(31)32
    /h2-7,10-11,15H,8-9,12H2,
    1H3,(H,25,26)(H,27,29)(H,
    31,32)/t15-/m0/s1;
    RQFQWAHQNYFCJN-HNNXBMFYSA-N    		 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O
    )N4CCC(C4)C(=O)O)Cl; Cc1cccc(Cl)c1NC(=O)
    c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(O)=
    O)nc2; Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(
    c3)C(=O)N4CC[C@@H](C4)C(=O)O)Cl; Cc1cccc
    (Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[CH
    ](C4)C(O)=O)nc2    		 (3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid
    11112 90U 1 C24 H32 N4 O6 InChI=1S/C24H32N4O6/c1-24
    (2)15-11-28(23(33)34-12-1
    3-6-4-3-5-7-13)18(17(15)2
    4)22(32)27-16(19(29)20(25
    )30)10-14-8-9-26-21(14)31
    /h3-7,14-19,29H,8-12H2,1-
    2H3,(H2,25,30)(H,26,31)(H
    ,27,32)/t14-,15-,16-,17-,
    18-,19+/m0/s1;
    QQHOBZCFMWFGGP-KOUJMVCDSA-N    		 CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@
    @H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C(=O
    )OCc4ccccc4; CC1([C@@H]2[C@H]1[C@H](N(C2
    )C(=O)OCc3ccccc3)C(=O)N[C@@H](C[C@@H]4CC
    NC4=O)[C@H](C(=O)N)O)C; CC1(C2C1C(N(C2)C
    (=O)OCc3ccccc3)C(=O)NC(CC4CCNC4=O)C(C(=O
    )N)O)C; CC1(C)[CH]2CN([CH]([CH]12)C(=O)N
    [CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C(=O)OC
    c4ccccc4; NC(=O)C(O)C(CC1CCNC1=O)NC(=O)C
    1C2C(CN1C(=O)OCc1ccccc1)C2(C)C    		 benzyl (1R,2S,5S)-2-({(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
    11113 90V
    CHEMBL4088737
    ZINC000521836460    		 4 C15 H22 N4 O2 InChI=1S/C15H22N4O2/c1-9(
    2)12-7-13(18-17-12)15(21)
    19-6-5-11(8-19)16-14(20)1
    0-3-4-10/h7,9-11H,3-6,8H2
    ,1-2H3,(H,16,20)(H,17,18)
    /t11-/m1/s1;
    CXEXTVGTDZRKJS-LLVKDONJSA-N    		 CC(C)c1cc([nH]n1)C(=O)N2CC[C@H](C2)NC(=O
    )C3CC3; CC(C)c1cc([nH]n1)C(=O)N2CC[CH](C
    2)NC(=O)C3CC3; c1(C(C)C)nnc(c1)C(N2CCC(C
    2)NC(C3CC3)=O)=O; CC(C)c1cc([nH]n1)C(=O)
    N2CCC(C2)NC(=O)C3CC3    		 N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
    11114 90W 1 C24 H25 Cl N4 O3 S InChI=1S/C24H25ClN4O3S/c1
    -14-4-2-7-19(25)21(14)29-
    23(32)20-13-26-24(33-20)2
    8-17-6-3-5-15(12-17)22(31
    )27-16-8-10-18(30)11-9-16
    /h2-7,12-13,16,18,30H,8-1
    1H2,1H3,(H,26,28)(H,27,31
    )(H,29,32)/t16-,18-;
    VWWJBXPDCCAIJW-SAABIXHNSA-N    		 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)
    N[C@H]4CC[C@H](O)CC4)nc2; Cc1cccc(Cl)c1N
    C(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CC[CH](O
    )CC4)nc2; Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc
    cc(c3)C(=O)NC4CCC(CC4)O)Cl    		 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
    11115 90X 2 C29 H34 Cl2 N4 O6 InChI=1S/C29H34Cl2N4O6/c3
    0-20-8-9-24(21(31)16-20)4
    1-17-25(36)35-14-4-7-23(3
    5)28(39)34-22(15-19-11-13
    -32-27(19)38)26(37)29(40)
    33-12-10-18-5-2-1-3-6-18/
    h1-3,5-6,8-9,16,19,22-23,
    26,37H,4,7,10-15,17H2,(H,
    32,38)(H,33,40)(H,34,39)/
    t19-,22-,23-,26+/m0/s1;
    GYPKOWHKPVSQIO-RZOLNQLPSA-N    		 c1ccc(cc1)CCNC(=O)[C@@H]([C@H](C[C@@H]2C
    CNC2=O)NC(=O)[C@@H]3CCCN3C(=O)COc4ccc(cc
    4Cl)Cl)O; O[CH]([CH](C[CH]1CCNC1=O)NC(=O
    )[CH]2CCCN2C(=O)COc3ccc(Cl)cc3Cl)C(=O)NC
    Cc4ccccc4; c1ccc(cc1)CCNC(=O)C(C(CC2CCNC
    2=O)NC(=O)C3CCCN3C(=O)COc4ccc(cc4Cl)Cl)O
    ; O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@
    @H]2CCCN2C(=O)COc3ccc(Cl)cc3Cl)C(=O)NCCc
    4ccccc4    		 (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide;
    (2S)-1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-N-[(2S)-3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]pyrrolidine-2-carboxamide
    11116 90Z 1 C27 H32 Cl N5 O3 S InChI=1S/C27H32ClN5O3S/c1
    -16-8-6-11-20(28)22(16)32
    -24(35)21-15-29-25(37-21)
    31-18-10-7-9-17(12-18)23(
    34)30-19-13-26(2,3)33(36)
    27(4,5)14-19/h6-12,15,19,
    36H,13-14H2,1-5H3,(H,29,3
    1)(H,30,34)(H,32,35);
    NBHNLUWASSBGER-UHFFFAOYSA-N    		 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)
    NC4CC(C)(C)N(O)C(C)(C)C4)nc2; Cc1cccc(c1
    NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CC(N(C
    (C4)(C)C)O)(C)C)Cl    		 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
    11117 910
    CHEMBL243731
    DB07289
    ZINC000016052431    		 1 C20 H16 Br N O5 S InChI=1S/C20H16BrNO5S/c21
    -16-17(27-11-15(23)24)19(
    20(25)26)28-18(16)13-7-4-
    8-14(9-13)22-10-12-5-2-1-
    3-6-12/h1-9,22H,10-11H2,(
    H,23,24)(H,25,26);
    XEQPGVUGYAUMSA-UHFFFAOYSA-N    		 O=C(O)c3sc(c1cc(ccc1)NCc2ccccc2)c(Br)c3O
    CC(=O)O; c1ccc(cc1)CNc2cccc(c2)c3c(c(c(s
    3)C(=O)O)OCC(=O)O)Br; OC(=O)COc1c(Br)c(s
    c1C(O)=O)c2cccc(NCc3ccccc3)c2    		 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
    11118 911
    CHEMBL871
    DB01077
    ZINC000003830813    		 1 C2 H8 O7 P2 InChI=1S/C2H8O7P2/c1-2(3,
    10(4,5)6)11(7,8)9/h3H,1H3
    ,(H2,4,5,6)(H2,7,8,9);
    DBVJJBKOTRCVKF-UHFFFAOYSA-N    		 CC(O)([P](O)(O)=O)[P](O)(O)=O; CC(O)(P(=
    O)(O)O)P(=O)(O)O; O=P(O)(O)C(O)(C)P(=O)(
    O)O    		 (1-hydroxyethane-1,1-diyl)bis(phosphonic acid);
    Etidronic acid
    11119 912 1 C25 H29 Cl N4 O3 S InChI=1S/C25H29ClN4O3S/c1
    -15-5-3-8-19(26)21(15)30-
    23(32)20-14-27-24(34-20)2
    9-18-7-4-6-16(13-18)22(31
    )28-17-9-11-25(2,33)12-10
    -17/h3-8,13,17,20,33H,9-1
    2,14H2,1-2H3,(H,27,29)(H,
    28,31)(H,30,32)/t17-,20-,
    25-/m1/s1;
    NVYXPDJGZNQIHE-FLPMJASOSA-N    		 Cc1cccc(Cl)c1NC(=O)[CH]2CNC(S2)=Nc3cccc(
    c3)C(=O)N[CH]4CC[C](C)(O)CC4; Cc1cccc(Cl
    )c1NC(=O)[C@H]2CNC(S2)=Nc3cccc(c3)C(=O)N
    [C@H]4CC[C@](C)(O)CC4; Cc1cccc(c1NC(=O)C
    2CN/C(=N/c3cccc(c3)C(=O)NC4CCC(CC4)(C)O)
    /S2)Cl; Cc1cccc(c1NC(=O)C2CNC(=Nc3cccc(c
    3)C(=O)NC4CCC(CC4)(C)O)S2)Cl    		 (2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide
    11120 913
    CHEMBL1622853
    ZINC000000142499    		 1 C10 H11 N3 InChI=1S/C10H11N3/c11-8-9
    -3-1-4-10(7-9)13-6-2-5-12
    -13/h1-7H,8,11H2;
    YWZKZHCZKIKAAC-UHFFFAOYSA-N    		 c1cc(cc(c1)n2cccn2)CN; NCc1cccc(c1)n2ccc
    n2; n1cccn1c2cccc(c2)CN    		 (3-PYRAZOL-1-YLPHENYL)METHANAMINE;
    FRAGMENT CC32913
    11121 914
    CHEMBL1098407
    ZINC000034820806    		 1 C10 H13 F N5 O11 P3 InChI=1S/C10H13FN5O11P3/c
    11-5-1-6(24-4-28(17,18)26
    -30(22,23)27-29(19,20)21)
    25-10(5)16-3-15-7-8(12)13
    -2-14-9(7)16/h1-3,6,10H,4
    H2,(H,17,18)(H,22,23)(H2,
    12,13,14)(H2,19,20,21)/t6
    -,10+/m0/s1;
    VWRYHMYAWKXIKG-QUBYGPBYSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C(=C[C@H](O3)OC[
    P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)F)N; c
    1nc(c2c(n1)n(cn2)C3C(=CC(O3)OCP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)F)N; Nc1ncnc2n(cnc12)[
    C@@H]3O[C@H](OC[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)C=C3F; Nc1ncnc2n(cnc12)[CH]3O[C
    H](OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C
    =C3F    		 [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid;
    [(5-(6-amino-purin-9-yl)-4-fluoro-2,5-dihydro-furan-2-yloxymethyl)phosphonate-diphosphate]
    11122 915
    CHEMBL204593
    DB07290
    ZINC000003818457    		 1 C14 H19 F N2 O5 S InChI=1S/C14H19FN2O5S/c1-
    9-8-11(2-3-12(9)15)23(20,
    21)17-13(14(18)16-19)10-4
    -6-22-7-5-10/h2-3,8,10,13
    ,17,19H,4-7H2,1H3,(H,16,1
    8)/t13-/m1/s1;
    LUCFRFDOOYLALP-CYBMUJFWSA-N    		 Cc1cc(ccc1F)S(=O)(=O)NC(C2CCOCC2)C(=O)NO
    ; Cc1cc(ccc1F)[S](=O)(=O)N[CH](C2CCOCC2)
    C(=O)NO; Fc1ccc(cc1C)S(=O)(=O)NC(C(=O)NO
    )C2CCOCC2; Cc1cc(ccc1F)S(=O)(=O)N[C@H](C
    2CCOCC2)C(=O)NO; Cc1cc(ccc1F)[S](=O)(=O)
    N[C@H](C2CCOCC2)C(=O)NO    		 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE
    11123 916
    ZINC000095574915    		 1 C26 H38 N2 O3 S InChI=1S/C26H38N2O3S/c1-1
    7(29)28-21(12-18-10-8-7-9
    -11-18)23(30)16-27-22-15-
    26(5,6)31-24-20(22)13-19(
    32-24)14-25(2,3)4/h7-11,1
    3,21-23,27,30H,12,14-16H2
    ,1-6H3,(H,28,29)/t21-,22-
    ,23+/m0/s1;
    YLIBYDKWVPKMKX-RJGXRXQPSA-N    		 O=C(NC(Cc1ccccc1)C(O)CNC2c3cc(sc3OC(C2)(
    C)C)CC(C)(C)C)C; CC(=O)N[C@@H](Cc1ccccc1
    )[C@@H](CN[C@H]2CC(Oc3c2cc(s3)CC(C)(C)C)
    (C)C)O; CC(=O)NC(Cc1ccccc1)C(CNC2CC(Oc3c
    2cc(s3)CC(C)(C)C)(C)C)O; CC(=O)N[CH](Cc1
    ccccc1)[CH](O)CN[CH]2CC(C)(C)Oc3sc(CC(C)
    (C)C)cc23; CC(=O)N[C@@H](Cc1ccccc1)[C@H]
    (O)CN[C@H]2CC(C)(C)Oc3sc(CC(C)(C)C)cc23    		 N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
    11124 917 0 C15 H15 N3 O3 S InChI=1S/C15H15N3O3S/c1-1
    0(19)17-6-13-8-18(15(20)2
    1-13)12-4-2-11(3-5-12)14-
    7-16-9-22-14/h2-5,7,9,13H
    ,6,8H2,1H3,(H,17,19)/t13-
    /m0/s1;
    WTZZWIUUAPRUHM-ZDUSSCGKSA-N    		 CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(cc2)c3scnc
    3; CC(=O)NCC1CN(C(=O)O1)c2ccc(cc2)c3cncs
    3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)c3
    cncs3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc
    2)c3scnc3; c2cc(c1cncs1)ccc2N3CC(CNC(C)=
    O)OC3=O    		 N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide;
    Llinezolid-114
    11125 918
    ZINC000584905499    		 2 C18 H21 F3 N6 O InChI=1S/C18H21F3N6O/c19-
    18(20,21)13-9-15(22)23-11
    -12(13)14-10-16(26-3-1-2-
    4-26)25-17(24-14)27-5-7-2
    8-8-6-27/h9-11H,1-8H2,(H2
    ,22,23);
    LAOJHMTYUJTJTR-UHFFFAOYSA-N    		 c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCCC4)
    C(F)(F)F; Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC
    3)N4CCCC4)C(F)(F)F    		 5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
    11126 919
    CHEMBL1738757
    DB13005
    ZINC000063933734    		 11 C30 H28 F N7 O3 InChI=1S/C30H28FN7O3/c1-3
    0(2,3)26-17-27(38(37-26)1
    9-7-9-23-18(14-19)6-5-12-
    33-23)36-29(40)35-24-10-8
    -20(15-22(24)31)41-21-11-
    13-34-25(16-21)28(39)32-4
    /h5-17H,1-4H3,(H,32,39)(H
    2,35,36,40);
    WVXNSAVVKYZVOE-UHFFFAOYSA-N    		 O=C(NC)c5nccc(Oc1ccc(c(F)c1)NC(=O)Nc4cc(
    nn4c3ccc2ncccc2c3)C(C)(C)C)c5; CNC(=O)c1
    cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)
    C(C)(C)C)c(F)c2)ccn1; CC(C)(C)c1cc(n(n1)
    c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5cc
    nc(c5)C(=O)NC    		 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;
    DCC-2036
    11127 91A
    CHEMBL5281395    		 4 C18 H23 N3 O S InChI=1S/C18H23N3OS/c1-12
    (2)8-14(9-19)21-7-5-15-16
    (11-23-17(15)18(21)22)13-
    4-3-6-20-10-13/h3-4,6,10-
    12,14H,5,7-9,19H2,1-2H3/t
    14-/m1/s1;
    QWOFHSCQDREXBV-CQSZACIVSA-N    		 CC(C)C[C@H](CN)N1CCc2c(csc2C1=O)c3cccnc3
    ; CC(C)C[C@H](CN)N1CCc2c(scc2c3cccnc3)C1
    =O; C(C(N2CCc3c(c1cccnc1)csc3C2=O)CN)C(C
    )C; CC(C)CC(CN)N1CCc2c(csc2C1=O)c3cccnc3
    ; CC(C)C[CH](CN)N1CCc2c(scc2c3cccnc3)C1=
    O    		 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
    11128 91B
    ZINC000004271691    		 1 C12 H19 N3 InChI=1S/C12H19N3/c1-14-5
    -7-15(8-6-14)12-4-2-3-11(
    9-12)10-13/h2-4,9H,5-8,10
    ,13H2,1H3;
    VKTLTRIKVYJVOX-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cccc(c2)CN; CN1CCN(CC1)c2cc
    cc(CN)c2; c2c(N1CCN(C)CC1)cc(cc2)CN    		 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE;
    FRAGMENT CC35913
    11129 91C 2 C15 H10 Cl2 O5 InChI=1S/C15H10Cl2O5/c16-
    8-1-6(2-9(17)15(8)21)12-5
    -11(20)14-10(19)3-7(18)4-
    13(14)22-12/h1-4,12,18-19
    ,21H,5H2/t12-/m1/s1;
    QMQREYZMFZIOBC-GFCCVEGCSA-N    		 c1c(cc(c(c1Cl)O)Cl)C2CC(=O)c3c(cc(cc3O2)
    O)O; c1c(cc(c(c1Cl)O)Cl)[C@H]2CC(=O)c3c(
    cc(cc3O2)O)O; Oc1cc(O)c2C(=O)C[CH](Oc2c1
    )c3cc(Cl)c(O)c(Cl)c3; Oc1cc(O)c2C(=O)C[C
    @@H](Oc2c1)c3cc(Cl)c(O)c(Cl)c3    		 (2~{R})-2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
    11130 91D 3 C26 H30 Cl F N6 O2 InChI=1S/C26H30ClFN6O2/c1
    -4-23(35)33-11-13-34(14-1
    2-33)25-19-15-20(27)18(17
    -7-5-6-8-21(17)28)16-22(1
    9)30-26(31-25)29-10-9-24(
    36)32(2)3/h5-8,15-16H,4,9
    -14H2,1-3H3,(H,29,30,31);
    KQSULURPARMUKT-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3c
    c(c(Cl)cc23)c4ccccc4F; CCC(=O)N1CCN(CC1)
    c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4ccccc4
    F)Cl; c4c1c(nc(NCCC(=O)N(C)C)nc1N2CCN(CC
    2)C(=O)CC)cc(c3c(F)cccc3)c4Cl    		 N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
    11131 91E 1 C23 H26 Cl N5 O2 S InChI=1S/C23H26ClN5O2S/c1
    -14-6-4-9-17(24)19(14)29-
    21(31)18-11-26-22(32-18)2
    8-16-8-5-7-15(10-16)20(30
    )27-13-23(2,3)12-25/h4-11
    H,12-13,25H2,1-3H3,(H,26,
    28)(H,27,30)(H,29,31);
    DVESFPFOHKUMHP-UHFFFAOYSA-N    		 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O
    )NCC(C)(C)CN)Cl; Cc1cccc(Cl)c1NC(=O)c2sc
    (Nc3cccc(c3)C(=O)NCC(C)(C)CN)nc2    		 2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
    11132 91F
    ZINC000006427488    		 2 C15 H12 N2 O S InChI=1S/C15H12N2OS/c1-19
    -11-8-6-10(7-9-11)14-16-1
    3-5-3-2-4-12(13)15(18)17-
    14/h2-9H,1H3,(H,16,17,18);
    RINHPBSTNZTFJF-UHFFFAOYSA-N    		 CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2; O=C2c3c
    cccc3N=C(c1ccc(SC)cc1)N2    		 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
    11133 91G 1 C30 H33 Cl N6 O3 InChI=1S/C30H33ClN6O3/c1-
    4-27(39)36-11-13-37(14-12
    -36)29-24-17-25(31)23(22-
    16-20(38)15-19-7-5-6-8-21
    (19)22)18-26(24)33-30(34-
    29)32-10-9-28(40)35(2)3/h
    5-8,15-18,38H,4,9-14H2,1-
    3H3,(H,32,33,34);
    SOUWALPBQZASOK-UHFFFAOYSA-N    		 N1(CCN(CC1)C(CC)=O)c5c2c(cc(c(Cl)c2)c3cc
    (O)cc4c3cccc4)nc(NCCC(=O)N(C)C)n5; CCC(=
    O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(
    C)C)c4cc(cc5c4cccc5)O)Cl; CCC(=O)N1CCN(C
    C1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4
    cc(O)cc5ccccc45    		 N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
    11134 91H 1 C25 H25 Cl N4 O4 S InChI=1S/C25H25ClN4O4S/c1
    -14-4-2-7-19(26)21(14)30-
    23(32)20-13-27-25(35-20)2
    9-18-6-3-5-16(12-18)22(31
    )28-17-10-8-15(9-11-17)24
    (33)34/h2-7,12-13,15,17H,
    8-11H2,1H3,(H,27,29)(H,28
    ,31)(H,30,32)(H,33,34)/t1
    5-,17-;
    AJRURWGSRUYOQL-JCNLHEQBSA-N    		 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)
    N[C@H]4CC[C@@H](CC4)C(O)=O)nc2; Cc1cccc(
    c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(
    CC4)C(=O)O)Cl; Cc1cccc(Cl)c1NC(=O)c2sc(N
    c3cccc(c3)C(=O)N[CH]4CC[CH](CC4)C(O)=O)n
    c2    		 4-[[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylamino]cyclohexane-1-carboxylic acid
    11135 91I 1 C25 H34 N4 O5 InChI=1S/C25H34N4O5/c1-25
    (2)16-13-29(18(30)9-8-14-
    6-4-3-5-7-14)20(19(16)25)
    24(34)28-17(21(31)22(26)3
    2)12-15-10-11-27-23(15)33
    /h3-7,15-17,19-21,31H,8-1
    3H2,1-2H3,(H2,26,32)(H,27
    ,33)(H,28,34)/t15-,16-,17
    -,19-,20-,21+/m0/s1;
    RGRBMZCTKPAORA-RZCQQDKOSA-N    		 CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](C[C
    H]3CCNC3=O)[CH](O)C(N)=O)C(=O)CCc4ccccc4
    ; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[
    C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C(
    =O)CCc4ccccc4; CC1(C2C1C(N(C2)C(=O)CCc3c
    cccc3)C(=O)NC(CC4CCNC4=O)C(C(=O)N)O)C; C
    C1([C@@H]2[C@H]1[C@H](N(C2)C(=O)CCc3cccc
    c3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](C(
    =O)N)O)C; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C
    (O)C(N)=O)N(CC21)C(=O)CCc1ccccc1    		 (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
    11136 91J
    CHEMBL5178541    		 2 C17 H24 N4 O S InChI=1S/C17H24N4OS/c1-21
    -8-6-11(7-9-21)10-18-17-1
    9-15(22)14-12-4-2-3-5-13(
    12)23-16(14)20-17/h11H,2-
    10H2,1H3,(H2,18,19,20,22);
    JXQVQMRDGUVMOA-UHFFFAOYSA-N    		 CN1CCC(CC1)CNC2=Nc3c(c4c(s3)CCCC4)C(=O)N
    2; C1CN(CCC1CNC3=Nc2sc4CCCCc4c2C(N3)=O)C
    ; CN1CCC(CC1)CNC2=Nc3sc4CCCCc4c3C(=O)N2    		 2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
    11137 91K 1 C24 H23 Cl N4 O4 S InChI=1S/C24H23ClN4O4S/c1
    -14-4-2-7-18(25)21(14)28-
    22(32)19-12-26-24(34-19)2
    7-17-6-3-5-16(11-17)23(33
    )29-9-8-15(13-29)10-20(30
    )31/h2-7,11-12,15H,8-10,1
    3H2,1H3,(H,26,27)(H,28,32
    )(H,30,31)/t15-/m1/s1;
    VNOJDMNSDQAVOE-OAHLLOKOSA-N    		 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O
    )N4CC[C@@H](C4)CC(=O)O)Cl; Cc1cccc(Cl)c1
    NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4
    )CC(O)=O)nc2; Cc1cccc(c1NC(=O)c2cnc(s2)N
    c3cccc(c3)C(=O)N4CCC(C4)CC(=O)O)Cl; Cc1c
    ccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC
    [CH](C4)CC(O)=O)nc2    		 2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid
    11138 91L
    ZINC000004007416    		 1 C15 H9 N O5 InChI=1S/C15H9NO5/c16-12-
    8(15(20)21)5-9(17)10-11(1
    2)14(19)7-4-2-1-3-6(7)13(
    10)18/h1-5,17H,16H2,(H,20
    ,21);
    MQFPVUCMBCTZAD-UHFFFAOYSA-N    		 Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
    ; c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O
    )O)O; c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O)
    O)C(O)=O    		 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
    11139 91M
    CHEMBL5082765    		 2 C29 H32 N6 O7 S InChI=1S/C29H32N6O7S/c1-1
    6(36)35-12-6-11-24(35)27(
    38)30-22-13-41-29(40)19-9
    -4-7-17(18-8-5-10-21-25(1
    8)33-42-32-21)20(19)14-43
    -15-23(31-26(22)37)28(39)
    34(2)3/h4-5,7-10,22-24H,6
    ,11-15H2,1-3H3,(H,30,38)(
    H,31,37)/t22-,23-,24+/m1/
    s1;
    OENFEWXUJYIDRB-SMIHKQSGSA-N    		 CN(C)C(=O)[C@H]1CSCc2c(cccc2c3cccc4nonc3
    4)C(=O)OC[C@@H](NC(=O)[C@@H]5CCCN5C(C)=O
    )C(=O)N1; CC(=O)N1CCCC1C(=O)NC2COC(=O)c3
    cccc(c3CSCC(NC2=O)C(=O)N(C)C)c4cccc5c4no
    n5; CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O
    )c3cccc(c3CSC[C@@H](NC2=O)C(=O)N(C)C)c4c
    ccc5c4non5; CN(C)C(=O)[CH]1CSCc2c(cccc2c
    3cccc4nonc34)C(=O)OC[CH](NC(=O)[CH]5CCCN
    5C(C)=O)C(=O)N1    		 (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
    11140 91N 0 C15 H16 N3 O6 P S InChI=1S/C15H16N3O6PS/c19
    -10-6-13(24-11(10)7-23-25
    (20,21)22)18-8-17-14-9(3-
    4-16-15(14)18)12-2-1-5-26
    -12/h1-5,8,10-11,13,19H,6
    -7H2,(H2,20,21,22)/t10-,1
    1+,13+/m0/s1;
    GLFNHMNJDTYQMB-DMDPSCGWSA-N    		 c1cc(sc1)c2ccnc3c2ncn3C4CC(C(O4)COP(=O)(
    O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n
    2cnc3c(ccnc23)c4sccc4; c1cc(sc1)c2ccnc3c
    2ncn3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)
    O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)
    n2cnc3c(ccnc23)c4sccc4    		 [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
    11141 91O 1 C18 H16 Cl N O5 InChI=1S/C18H16ClNO5/c1-2
    4-12-5-3-11(4-6-12)16(21)
    7-8-20-15-10-17(25-2)13(1
    8(22)23)9-14(15)19/h3-10,
    20H,1-2H3,(H,22,23)/b8-7-;
    KFXXLYWMHLDCLE-FPLPWBNLSA-N    		 COc1ccc(cc1)C(=O)\C=C/Nc2cc(OC)c(cc2Cl)C
    (O)=O; c1(cc(c(cc1C(O)=O)Cl)N[C@H]=CC(c2
    ccc(cc2)OC)=O)OC; COc1ccc(cc1)C(=O)C=CNc
    2cc(c(cc2Cl)C(=O)O)OC; COc1ccc(cc1)C(=O)
    /C=C\Nc2cc(c(cc2Cl)C(=O)O)OC; COc1ccc(cc
    1)C(=O)C=CNc2cc(OC)c(cc2Cl)C(O)=O    		 5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid
    11142 91P 6 C20 H30 N8 O18 P3 InChI=1S/C20H29N8O18P3/c1
    -26-6-28(15-10(26)16(33)2
    5-19(22)24-15)18-14(32)12
    (30)8(44-18)5-42-48(37,38
    )46-49(39,40)45-47(35,36)
    41-4-7-11(29)13(31)17(43-
    7)27-3-2-9(21)23-20(27)34
    /h2-3,6-8,11-14,17-18,29-
    32H,4-5H2,1H3,(H7-,21,22,
    23,24,25,33,34,35,36,37,3
    8,39,40)/p+1/t7-,8-,11-,1
    2-,13-,14-,17-,18-/m1/s1;
    MKNQXCMUSBQGFH-KPKSGTNCSA-O    		 Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O
    )(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=C
    C(=NC5=O)N)O)O)O)O; Cn1c[n+]([C@@H]2O[C@
    H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[
    C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4
    =O)N)[C@@H](O)[C@H]2O)c5N=C(N)NC(=O)c15;
    Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)
    (=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3
    O)N4C=CC(=NC4=O)N)[CH](O)[CH]2O)c5N=C(N)
    NC(=O)c15; Cn1c[n+](c2c1C(=O)NC(=N2)N)C3
    C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC
    4C(C(C(O4)N5C=CC(=NC5=O)N)O)O)O)O; C(OP(
    OP(OP(OCC1C(O)C(C(O1)[n+]2cn(C)c3c2N=C(N
    C3=O)N)O)(O)=O)(O)=O)(O)=O)C4C(C(C(O4)N5
    C=CC(=NC5=O)N)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate;
    dinucleotide triphosphate cap analog m7GpppC
    11143 91Q
    CHEMBL65547
    ZINC000000002001    		 2 C12 H16 N2 O InChI=1S/C12H16N2O/c1-14(
    2)7-6-9-8-13-10-4-3-5-11(
    15)12(9)10/h3-5,8,13,15H,
    6-7H2,1-2H3;
    SPCIYGNTAMCTRO-UHFFFAOYSA-N    		 CN(C)CCc1c[nH]c2cccc(O)c12; CN(C)CCc1c[n
    H]c2c1c(ccc2)O    		 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol
    11144 91R 1 C14 H21 N2 O16 P3 InChI=1S/C14H21N2O16P3/c1
    7-7-10(18)3-1-2-9-4-13(16
    (20)21)15(6-9)14-5-11(19)
    12(30-14)8-29-34(25,26)32
    -35(27,28)31-33(22,23)24/
    h4,6,10-12,14,17-19H,3,5,
    7-8H2,(H,25,26)(H,27,28)(
    H2,22,23,24)/t10-,11-,12+
    ,14+/m0/s1;
    JIVPAQSXWIKFCI-CIQGVGRVSA-N    		 OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P
    ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)
    [N+]([O-])=O; c1c(cn(c1[N+](=O)[O-])C2CC
    (C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#
    CCC(CO)O; OC[C@@H](O)CC#Cc1cn([C@H]2C[C@
    H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)O2)c(c1)[N+]([O-])=O; c1c(cn(c1[
    N+](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@@H](CO
    )O    		 [[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    11145 91S 4 C21 H19 Cl F2 N4 O2 InChI=1S/C21H19ClF2N4O2/c
    1-2-16(30)27-6-8-28(9-7-2
    7)21-12-10-13(22)17(19(24
    )20(12)25-11-26-21)18-14(
    23)4-3-5-15(18)29/h3-5,10
    -11,29H,2,6-9H2,1H3;
    ICXZXYUITXWHGD-UHFFFAOYSA-N    		 O=C(N1CCN(CC1)c2c3c(ncn2)c(F)c(c(c3)Cl)c
    4c(O)cccc4F)CC; CCC(=O)N1CCN(CC1)c2c3cc(
    c(c(c3ncn2)F)c4c(cccc4F)O)Cl; CCC(=O)N1C
    CN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(O)cccc
    4F    		 (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one
    11146 91T 1 C14 H21 N2 O16 P3 InChI=1S/C14H21N2O16P3/c1
    7-7-10(18)3-1-2-9-4-13(16
    (20)21)15(6-9)14-5-11(19)
    12(30-14)8-29-34(25,26)32
    -35(27,28)31-33(22,23)24/
    h4,6,10-12,14,17-19H,3,5,
    7-8H2,(H,25,26)(H,27,28)(
    H2,22,23,24)/t10-,11+,12-
    ,14-/m1/s1;
    JIVPAQSXWIKFCI-GFQSEFKGSA-N    		 OC[C@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)
    c(c1)[N+]([O-])=O; OC[CH](O)CC#Cc1cn([CH
    ]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)O2)c(c1)[N+]([O-])=O; c1c(cn(
    c1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)C#CCC(CO)O; c1c(cn(c1[N
    +](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=O
    )(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@H](CO)O    		 [[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    11147 91U
    ZINC000055398740    		 1 C23 H32 Cl N3 O3 InChI=1S/C23H32ClN3O3/c1-
    16(28)26-20(14-17-7-3-2-4
    -8-17)23(30)27-12-6-11-21
    (27)22(29)25-15-18-9-5-10
    -19(24)13-18/h5,9-10,13,1
    7,20-21H,2-4,6-8,11-12,14
    -15H2,1H3,(H,25,29)(H,26,
    28)/t20-,21+/m1/s1;
    NEBILTDHZWSWJN-RTWAWAEBSA-N    		 CC(=O)N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=
    O)NCc3cccc(Cl)c3; CC(=O)N[C@H](CC1CCCCC1
    )C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3; CC
    (=O)NC(CC1CCCCC1)C(=O)N2CCCC2C(=O)NCc3cc
    cc(c3)Cl; CC(=O)N[C@H](CC1CCCCC1)C(=O)N2
    CCC[C@H]2C(=O)NCc3cccc(c3)Cl; O=C(NCc1cc
    cc(Cl)c1)C3N(C(=O)C(NC(=O)C)CC2CCCCC2)CC
    C3    		 N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
    11148 91V
    CHEMBL5191979    		 1 C27 H32 N6 O InChI=1S/C27H32N6O/c1-3-9
    -22(10-4-1)27(23-11-5-2-6
    -12-23)34-24-15-19-32(20-
    16-24)18-8-7-17-28-25-13-
    14-26-30-29-21-33(26)31-2
    5/h1-6,9-14,21,24,27H,7-8
    ,15-20H2,(H,28,31);
    VPJWDMCKSJWQSU-UHFFFAOYSA-N    		 C3N(CCCCNc1nn2c(cc1)nnc2)CCC(C3)OC(c4ccc
    cc4)c5ccccc5; C(CCN1CCC(CC1)OC(c2ccccc2)
    c3ccccc3)CNc4ccc5nncn5n4; c1ccc(cc1)C(c2
    ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4    		 N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    11149 91W 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-GKBMNYJXSA-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[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](O
    4)C(C)(C)O; C[CH]([CH]1CC[CH](O1)C(C)(C)
    O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)
    C[CH](O)C4=C
    11150 91X
    CHEMBL22336
    ZINC000000155293    		 1 C14 H8 N4 O3 S InChI=1S/C14H8N4O3S/c19-1
    3-9-3-1-2-4-11(9)22(20,21
    )12-7-8(5-6-10(12)13)14-1
    5-17-18-16-14/h1-7H,(H,15
    ,16,17,18);
    VIDCTSLIEZMQRF-UHFFFAOYSA-N    		 c12cc(ccc1C(c3c(S2(=O)=O)cccc3)=O)c4nnnn
    4; O=C1c2ccccc2[S](=O)(=O)c3cc(ccc13)c4[
    nH]nnn4; c1ccc2c(c1)C(=O)c3ccc(cc3S2(=O)
    =O)c4[nH]nnn4    		 3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione
    11151 91Y 2 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c26-2
    0(14-6-2-1-3-7-14)25-19-1
    8(22-10-11-23-19)21(27)24
    -17-12-15-8-4-5-9-16(15)1
    3-17/h4-5,8-11,14,17H,1-3
    ,6-7,12-13H2,(H,24,27)(H,
    23,25,26);
    OOCYBEPYZJOAIY-UHFFFAOYSA-N    		 O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)C4CCCCC
    4; c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=
    O)C4CCCCC4; N(c3c(C(=O)NC2Cc1c(cccc1)C2)
    nccn3)C(C4CCCCC4)=O    		 3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide
    11152 91Z 1 C24 H30 F3 N5 O5 InChI=1S/C24H30F3N5O5/c1-
    24(2)12-9-32(16(33)8-30-1
    8-13(26)6-11(25)7-14(18)2
    7)19(17(12)24)23(37)31-15
    (20(34)21(28)35)5-10-3-4-
    29-22(10)36/h6-7,10,12,15
    ,17,19-20,30,34H,3-5,8-9H
    2,1-2H3,(H2,28,35)(H,29,3
    6)(H,31,37)/t10-,12-,15-,
    17-,19-,20+/m0/s1;
    YNUIIZLFVOREIR-NZIQIWATSA-N    		 CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](C[C
    H]3CCNC3=O)[CH](O)C(N)=O)C(=O)CNc4c(F)cc
    (F)cc4F; CC1(C)[C@H]2CN([C@@H]([C@@H]12)
    C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(
    N)=O)C(=O)CNc4c(F)cc(F)cc4F; CC1(C)C2C(C
    (=O)NC(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O
    )CNc1c(F)cc(F)cc1F; CC1(C2C1C(N(C2)C(=O)
    CNc3c(cc(cc3F)F)F)C(=O)NC(CC4CCNC4=O)C(C
    (=O)N)O)C; CC1([C@@H]2[C@H]1[C@H](N(C2)C
    (=O)CNc3c(cc(cc3F)F)F)C(=O)N[C@@H](C[C@@
    H]4CCNC4=O)[C@H](C(=O)N)O)C    		 (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    11153 920
    CHEMBL4745713
    ZINC000095921170    		 1 C23 H25 F N8 O InChI=1S/C23H25FN8O/c1-11
    -27-7-13(8-28-11)33-22-30
    -20-18(14-4-12(24)5-17(26
    -3)19(14)29-20)21(31-22)3
    2-9-15-16(25)6-23(15,2)10
    -32/h4-5,7-8,15-16,26H,6,
    9-10,25H2,1-3H3,(H,29,30,
    31)/t15-,16-,23-/m1/s1;
    UYSFLJHCRMWPCF-CKNGIIGNSA-N    		 Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)
    c(n2)N5C[C@@H]6[C@@H](C[C@@]6(C5)C)N; CN
    c1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C
    [CH]6[CH](N)C[C]6(C)C5)c23; CNc1cc(F)cc2
    c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@@H]6[C@
    H](N)C[C@]6(C)C5)c23; Cc1ncc(cn1)Oc2nc3c
    (c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC6C(CC6(C5
    )C)N; Fc4cc3c2c(nc(Oc1cnc(nc1)C)nc2nc3c(
    NC)c4)N6CC5C(N)CC5(C)C6    		 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
    11154 921 1 C30 H35 N3 O2 InChI=1S/C30H35N3O2/c1-23
    (2)18-21-33(27-8-7-11-29(
    22-27)35-28-9-5-4-6-10-28
    )30(34)32(3)26-14-12-24(1
    3-15-26)25-16-19-31-20-17
    -25/h4-11,16-20,22,24,26H
    ,12-15,21H2,1-3H3/t24-,26
    -;
    ZAXRBGRMBUAKGI-YOCNBXQISA-N    		 C2CC(c1ccncc1)CCC2N(C(=O)N(C\C=C(\C)C)c4
    cccc(Oc3ccccc3)c4)C; CN([C@H]1CC[C@@H](C
    C1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4cc
    ccc4)c3; CC(=CCN(c1cccc(c1)Oc2ccccc2)C(=
    O)N(C)C3CCC(CC3)c4ccncc4)C; CN([CH]1CC[C
    H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(O
    c4ccccc4)c3    		 N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea
    11155 922
    ZINC000016052374    		 3 C21 H27 N4 O7 P InChI=1S/C21H27N4O7P/c1-1
    3(2)18(25-21(28)31-12-14-
    7-4-3-5-8-14)33(29,30)32-
    17(19(26)27)15-9-6-10-16(
    11-15)24-20(22)23/h3-11,1
    3,17-18H,12H2,1-2H3,(H,25
    ,28)(H,26,27)(H,29,30)(H4
    ,22,23,24)/t17-,18+/m0/s1;
    MGJJGNQEZQSCJT-ZWKOTPCHSA-N    		 [H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C(
    C)C)NC(=O)OCc2ccccc2)O; O=C(OCc1ccccc1)N
    C(C(C)C)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2
    )C(=O)O; CC(C)[CH](NC(=O)OCc1ccccc1)[P](
    O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N)c2; CC
    (C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[
    C@H](C(O)=O)c2cccc(NC(N)=N)c2; [H]/N=C(/
    N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C
    @H](C(C)C)NC(=O)OCc2ccccc2)O    		 (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
    11156 923
    ZINC000038142082    		 1 C27 H28 O7 InChI=1S/C27H28O7/c1-26(2
    ,30)21-12-16-9-14(5-7-18(
    16)32-21)10-20-24(28)23(2
    5(29)34-20)15-6-8-19-17(1
    1-15)13-22(33-19)27(3,4)3
    1/h5-11,21-22,28,30-31H,1
    2-13H2,1-4H3/b20-10-/t21-
    ,22-/m1/s1;
    YPXKKOMPEGAWMY-JQOCIHOLSA-N    		 CC(C)(C1Cc2cc(ccc2O1)C=C3C(=C(C(=O)O3)c4
    ccc5c(c4)CC(O5)C(C)(C)O)O)O; CC(C)(O)[CH
    ]1Cc2cc(ccc2O1)C=C3OC(=O)C(=C3O)c4ccc5O[
    CH](Cc5c4)C(C)(C)O; O=C3O/C(C(O)=C3c2cc1
    c(OC(C(O)(C)C)C1)cc2)=C\c5ccc4OC(C(O)(C)
    C)Cc4c5; CC(C)([C@H]1Cc2cc(ccc2O1)/C=C\3
    /C(=C(C(=O)O3)c4ccc5c(c4)C[C@@H](O5)C(C)
    (C)O)O)O; CC(C)(O)[C@H]1Cc2cc(ccc2O1)\C=
    C3/OC(=O)C(=C3O)c4ccc5O[C@H](Cc5c4)C(C)(
    C)O    		 (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one;
    Aspulvinone J-CR
    11157 924
    CHEMBL2171133
    ZINC000095554123    		 1 C23 H19 N3 O S InChI=1S/C23H19N3OS/c24-2
    3-22-18(14-28-20(22)8-10-
    25-23)16-6-7-19-17(13-16)
    9-11-26(19)21(27)12-15-4-
    2-1-3-5-15/h1-8,10,13-14H
    ,9,11-12H2,(H2,24,25);
    ZDMNFWRMUCKWCS-UHFFFAOYSA-N    		 Nc1nccc2scc(c3ccc4N(CCc4c3)C(=O)Cc5ccccc
    5)c12; c1ccc(cc1)CC(=O)N2CCc3c2ccc(c3)c4
    csc5c4c(ncc5)N; O=C(N4c3ccc(c1c2c(sc1)cc
    nc2N)cc3CC4)Cc5ccccc5    		 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone
    11158 925
    CHEMBL569078
    ZINC000045256614    		 1 C28 H32 N6 O3 InChI=1S/C28H32N6O3/c1-27
    (2)16-21(17-28(3,4)34(27)
    37)31-26(36)19-8-5-7-18(1
    3-19)23-15-25-29-12-11-24
    (33(25)32-23)30-20-9-6-10
    -22(35)14-20/h5-15,21,30,
    35,37H,16-17H2,1-4H3,(H,3
    1,36);
    WZEJOLDIQBJKQR-UHFFFAOYSA-N    		 CC1(C)CC(CC(C)(C)N1O)NC(=O)c2cccc(c2)c3c
    c4nccc(Nc5cccc(O)c5)n4n3; CC1(CC(CC(N1O)
    (C)C)NC(=O)c2cccc(c2)c3cc4nccc(n4n3)Nc5c
    ccc(c5)O)C    		 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)benzamide;
    N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-(7-(3-hydroxyphenylamino)pyrazolo[1,5-a]pyrimidin-2-yl)benzamide
    11159 926
    CHEMBL2408108
    ZINC000095921436    		 1 C15 H13 N3 O S InChI=1S/C15H13N3OS/c1-18
    -9-8-16-15(18)20-12-5-2-4
    -11(10-12)13-6-3-7-14(19)
    17-13/h2-10H,1H3,(H,17,19
    );
    YYWBGPHQPMDZEM-UHFFFAOYSA-N    		 O=C1C=CC=C(N1)c3cc(Sc2nccn2C)ccc3; Cn1cc
    nc1Sc2cccc(c2)C3=CC=CC(=O)N3    		 6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one
    11160 927 1 C31 H36 N4 O2 InChI=1S/C31H36N4O2/c1-23
    (2)18-21-35(29-11-7-10-27
    (22-29)33-30(36)26-8-5-4-
    6-9-26)31(37)34(3)28-14-1
    2-24(13-15-28)25-16-19-32
    -20-17-25/h4-11,16-20,22,
    24,28H,12-15,21H2,1-3H3,(
    H,33,36)/t24-,28-;
    PITIPWBKTYAGSP-XBTDCMMSSA-N    		 CN([CH]1CC[CH](CC1)c2ccncc2)C(=O)N(CC=C(
    C)C)c3cccc(NC(=O)c4ccccc4)c3; C2CC(c1ccn
    cc1)CCC2N(C(N(c4cccc(NC(=O)c3ccccc3)c4)C
    /C=C(/C)C)=O)C; CC(=CCN(c1cccc(c1)NC(=O)
    c2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C;
    CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC
    =C(C)C)c3cccc(NC(=O)c4ccccc4)c3    		 N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide
    11161 928
    CHEMBL460460
    DB07291
    ZINC000000093021    		 1 C10 H7 Cl N4 InChI=1S/C10H7ClN4/c11-8-
    1-3-9(4-2-8)15-10(13)7(5-
    12)6-14-15/h1-4,6H,13H2;
    WIWSALMJHPGFDY-UHFFFAOYSA-N    		 Clc2ccc(n1ncc(C#N)c1N)cc2; Nc1n(ncc1C#N)
    c2ccc(Cl)cc2; c1cc(ccc1n2c(c(cn2)C#N)N)C
    l    		 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
    11162 929
    CHEMBL1076902
    ZINC000150341721    		 3 C44 H53 F2 N5 O8 S InChI=1S/C44H53F2N5O8S/c1
    -27(2)40(44(56)47-24-30-1
    3-9-7-10-14-30)50-41(53)2
    8(3)17-39(52)38(26-59-25-
    31-18-35(45)23-36(46)19-3
    1)49-43(55)34-20-33(21-37
    (22-34)51(5)60(6,57)58)42
    (54)48-29(4)32-15-11-8-12
    -16-32/h7-16,18-23,27-29,
    38-40,52H,17,24-26H2,1-6H
    3,(H,47,56)(H,48,54)(H,49
    ,55)(H,50,53)/t28-,29-,38
    +,39+,40+/m1/s1;
    SQCCLROLILAOBD-MLLWAOEYSA-N    		 CC(C)C(C(=O)NCc1ccccc1)NC(=O)C(C)CC(C(CO
    Cc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=
    O)(=O)C)C(=O)NC(C)c4ccccc4)O; CC(C)[C@@H
    ](C(=O)NCc1ccccc1)NC(=O)[C@H](C)C[C@@H](
    [C@H](COCc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3
    )N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccccc4)O
    ; CC(C)[CH](NC(=O)[CH](C)C[CH](O)[CH](CO
    Cc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[
    CH](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)NCc
    4ccccc4; CC(C)[C@H](NC(=O)[C@H](C)C[C@H]
    (O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c2cc(cc
    (c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O
    )=O)C(=O)NCc4ccccc4; O=S(=O)(N(c1cc(cc(c
    1)C(=O)NC(C(O)CC(C(=O)NC(C(=O)NCc2ccccc2
    )C(C)C)C)COCc3cc(F)cc(F)c3)C(=O)NC(c4ccc
    cc4)C)C)C    		 N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;
    N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-BENZYLOXYMETHYL)-2-HYDROXY-PENTYL]-5-[Methyl(METHANESULFONYL)Amino]-N'-(1-PHENYL-ETHYL)-ISOPHTHALAMIDE
    11163 92A 1 C30 H40 Cl N3 O3 InChI=1S/C30H40ClN3O3/c1-
    21(2)4-14-29(36)33-27(30(
    37)34-18-16-22(3)17-19-34
    )20-24-7-12-26(13-8-24)32
    -28(35)15-9-23-5-10-25(31
    )11-6-23/h5-8,10-13,21-22
    ,27H,4,9,14-20H2,1-3H3,(H
    ,32,35)(H,33,36)/t27-/m1/
    s1;
    LEQKKFVJROREDY-HHHXNRCGSA-N    		 CC1CCN(CC1)C(=O)[C@@H](Cc2ccc(cc2)NC(=O)
    CCc3ccc(cc3)Cl)NC(=O)CCC(C)C; CC(C)CCC(=
    O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1
    )C(=O)N3CCC(C)CC3; CC1CCN(CC1)C(=O)C(Cc2
    ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C
    )C; CC(C)CCC(=O)N[CH](Cc1ccc(NC(=O)CCc2c
    cc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3; C(CC(=O)
    NC(C(=O)N1CCC(CC1)C)Cc3ccc(NC(CCc2ccc(Cl
    )cc2)=O)cc3)C(C)C    		 N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
    11164 92B 0 C12 H16 N2 O3 InChI=1S/C12H16N2O3/c15-1
    1-10-7(5-6-13-10)1-2-8-3-
    4-9(12(16)17)14(8)11/h1-2
    ,7-10,13H,3-6H2,(H,16,17)
    /t7-,8-,9-,10-/m0/s1;
    XEXQDYRISOKILW-XKNYDFJKSA-N    		 C1C[C@H](N2[C@H]1C=C[C@H]3CCN[C@@H]3C2=O
    )C(=O)O; OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3
    CCN[C@@H]3C(=O)N12; C1CC(N2C1C=CC3CCNC3C
    2=O)C(=O)O; OC(=O)[CH]1CC[CH]2C=C[CH]3CC
    N[CH]3C(=O)N12    		 (3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
    11165 92C 1 C13 H10 Cl N3 O InChI=1S/C13H10ClN3O/c1-1
    7-7-8(6-15-17)4-11-10-5-9
    (14)2-3-12(10)16-13(11)18
    /h2-7H,1H3,(H,16,18)/b11-
    4-;
    XTIZRVLWRIWWNV-WCIBSUBMSA-N    		 Cn1cc(cn1)C=C2C(=O)Nc3ccc(Cl)cc23; Cn1cc
    (cn1)/C=C/2C(=O)Nc3ccc(Cl)cc/23; Cn1cc(c
    n1)/C=C\2/c3cc(ccc3NC2=O)Cl; c32\C(=C\c1
    cnn(C)c1)C(Nc2ccc(c3)Cl)=O; Cn1cc(cn1)C=
    C2c3cc(ccc3NC2=O)Cl    		 (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one
    11166 92D
    CHEMBL4081025    		 2 C26 H30 N4 O2 InChI=1S/C26H30N4O2/c1-18
    -8-9-19(25(31)29-21-7-5-6
    -20(15-21)26(2,3)4)14-22(
    18)23-16-24(28-17-27-23)3
    0-10-12-32-13-11-30/h5-9,
    14-17H,10-13H2,1-4H3,(H,2
    9,31);
    MVCIEOOXCBYSMB-UHFFFAOYSA-N    		 Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4ccc
    c(c4)C(C)(C)C; c1(ccc(cc1c3cc(N2CCOCC2)n
    cn3)C(Nc4cc(ccc4)C(C)(C)C)=O)C    		 N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
    11167 92E
    CHEMBL4205572    		 1 C24 H23 N3 O6 InChI=1S/C24H23N3O6/c1-4-
    32-21-8-7-16(14(2)28)12-2
    0(21)27-23(30)17-10-18(25
    -15(3)29)13-19(11-17)26-2
    4(31)22-6-5-9-33-22/h5-13
    H,4H2,1-3H3,(H,25,29)(H,2
    6,31)(H,27,30);
    CERSGKCXWDUOHE-UHFFFAOYSA-N    		 CCOc1ccc(cc1NC(=O)c2cc(cc(c2)NC(=O)c3ccc
    o3)NC(=O)C)C(=O)C; CCOc1ccc(cc1NC(=O)c2c
    c(NC(C)=O)cc(NC(=O)c3occc3)c2)C(C)=O    		 ~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide
    11168 92F 0 C13 H14 N5 O7 P InChI=1S/C13H14N5O7P/c14-
    3-6-1-7-4-18(13(20)17-12(
    7)16-11(6)15)10-2-8(19)9(
    25-10)5-24-26(21,22)23/h1
    ,4,8-10,19H,2,5H2,(H2,21,
    22,23)(H2,15,16,17,20)/t8
    -,9+,10+/m0/s1;
    PQSYAYGDMFQUTR-IVZWLZJFSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(C(=NC3=N
    C2=O)N)C#N)COP(=O)(O)O)O; NC1=NC2=NC(=O)
    N(C=C2C=C1C#N)[CH]3C[CH](O)[CH](CO[P](O)
    (O)=O)O3; C1C(C(OC1N2C=C3C=C(C(=NC3=NC2=
    O)N)C#N)COP(=O)(O)O)O; NC1=NC2=NC(=O)N(C
    =C2C=C1C#N)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; P(=O)(O)(O)OCC1OC(CC1O)N2C=C3
    C(=NC2=O)N=C(C(=C3)C#N)N    		 7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
    11169 92G
    CHEMBL483790
    DB07292
    ZINC000016951624    		 3 C9 H8 N2 O S InChI=1S/C9H8N2OS/c10-9-1
    1-8(5-13-9)6-1-3-7(12)4-2
    -6/h1-5,12H,(H2,10,11);
    QGSJYYIRAFRPIT-UHFFFAOYSA-N    		 Nc1scc(n1)c2ccc(O)cc2; c1cc(ccc1c2csc(n2
    )N)O; n2c(c1ccc(O)cc1)csc2N    		 4-(2-amino-1,3-thiazol-4-yl)phenol
    11170 92H 2 C30 H37 N3 O InChI=1S/C30H37N3O/c1-31(
    2)16-17-33(30(34)28-14-13
    -24-9-3-4-10-25(24)18-28)
    22-23-8-7-15-32(21-23)29-
    19-26-11-5-6-12-27(26)20-
    29/h3-6,9-14,18,23,29H,7-
    8,15-17,19-22H2,1-2H3/t23
    -/m1/s1;
    OFDHKZMZEXORRX-HSZRJFAPSA-N    		 CN(C)CCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c
    4ccc5ccccc5c4; CN(C)CCN(C[C@@H]1CCCN(C1)
    C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4; CN(C)
    CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4c
    cc5ccccc5c4    		 ~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
    11171 92I 1 C23 H30 N4 O7 S InChI=1S/C23H30N4O7S/c1-1
    4(28)27-10-6-9-19(27)21(3
    0)24-17-11-34-23(32)16-8-
    5-4-7-15(16)12-35(33)13-1
    8(25-20(17)29)22(31)26(2)
    3/h4-5,7-8,17-19H,6,9-13H
    2,1-3H3,(H,24,30)(H,25,29
    )/t17-,18-,19+,35+/m1/s1;
    DXNNXGUWLIVFDR-MAZLHRJSSA-N    		 CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3c
    cccc3C[S@](=O)C[C@@H](NC2=O)C(=O)N(C)C;
    CN(C)C(=O)[C@H]1C[S@@](=O)Cc2ccccc2C(=O)
    OC[C@@H](NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N
    1; CC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc3C
    S(=O)CC(NC2=O)C(=O)N(C)C; CN(C)C(=O)[CH]
    1C[S](=O)Cc2ccccc2C(=O)OC[CH](NC(=O)[CH]
    3CCCN3C(C)=O)C(=O)N1    		 (3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
    11172 92J
    CHEMBL3962812    		 2 C28 H29 F3 N4 O4 InChI=1S/C28H29F3N4O4/c1-
    18-24(15-22(17-32-18)34-2
    6(36)19-3-2-4-21(13-19)28
    (29,30)31)20-14-25(35-7-1
    1-38-12-8-35)27(33-16-20)
    39-23-5-9-37-10-6-23/h2-4
    ,13-17,23H,5-12H2,1H3,(H,
    34,36);
    FYNMINFUAIDIFL-UHFFFAOYSA-N    		 Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc
    (OC4CCOCC4)c(c3)N5CCOCC5; Cc1c(cc(cn1)NC
    (=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCO
    CC4)N5CCOCC5; c1(ncc(cc1c3cnc(c(N2CCOCC2
    )c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C    		 N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
    11173 92K
    ZINC000002026646    		 6 C8 H7 N O3 InChI=1S/C8H7NO3/c9-6-4-2
    -1-3-5(6)7(10)8(11)12/h1-
    4H,9H2,(H,11,12);
    MQMWPBBDMIYYMI-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)C(=O)O)N; Nc1ccccc1C(=O)
    C(O)=O    		 Isatinic acid
    11174 92L 2 C14 H13 N O7 S InChI=1S/C14H13NO7S/c1-23
    (21,22)8-5-6-9(10(7-8)15(
    19)20)14(18)13-11(16)3-2-
    4-12(13)17/h5-7,18H,2-4H2
    ,1H3;
    PILIZHLSOWYJPQ-UHFFFAOYSA-N    		 CS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C(=C2C
    (=O)CCCC2=O)O; C[S](=O)(=O)c1ccc([C](O)=
    [C]2C(=O)C[CH2]CC2=O)c(c1)[N+]([O-])=O    		 2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-1,3-dione;
    Mesotrione
    11175 92M
    CHEMBL1230645
    ZINC000058661247    		 1 C25 H34 N6 O3 InChI=1S/C25H34N6O3/c1-29
    -21-16-26-25(28-24(21)31(
    14-11-23(29)33)17-5-3-4-6
    -17)27-20-8-7-18(15-22(20
    )34-2)30-12-9-19(32)10-13
    -30/h7-8,15-17,19,32H,3-6
    ,9-14H2,1-2H3,(H,26,27,28
    );
    KBILTEUAXWLXKP-UHFFFAOYSA-N    		 CN1c2cnc(nc2N(CCC1=O)C3CCCC3)Nc4ccc(cc4O
    C)N5CCC(CC5)O; COc1cc(ccc1Nc2ncc3N(C)C(=
    O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5; O=C4N(c1
    c(nc(nc1)Nc3ccc(N2CCC(O)CC2)cc3OC)N(CC4)
    C5CCCC5)C    		 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one;
    9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4 ]diazepin-6-one
    11176 92N 2 C14 H11 B O4 InChI=1S/C14H11BO4/c16-8-
    10-1-3-12(4-2-10)19-13-5-
    6-14-11(7-13)9-18-15(14)1
    7/h1-8,17H,9H2;
    HSAPOLFXQLNVEC-UHFFFAOYSA-N    		 B1(c2ccc(cc2CO1)Oc3ccc(cc3)C=O)O; OB1OCc
    2cc(Oc3ccc(C=O)cc3)ccc12    		 4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde
    11177 92O
    CHEMBL5305628
    ZINC000036379753    		 4 C15 H20 N2 InChI=1S/C15H20N2/c1-2-11
    -4-3-5-13-14(10-17-15(11)
    13)12-6-8-16-9-7-12/h3-5,
    10,12,16-17H,2,6-9H2,1H3;
    UNCXOQBRFONUFS-UHFFFAOYSA-N    		 CCc1cccc2c1[nH]cc2C3CCNCC3 7-ethyl-3-(piperidin-4-yl)-1H-indole
    11178 92P
    CHEMBL2391621
    ZINC000037593646    		 2 C9 H8 N2 O2 InChI=1S/C9H8N2O2/c1-13-9
    (12)7-5-11-8-6(7)3-2-4-10
    -8/h2-5H,1H3,(H,10,11);
    XYRUNIAHPKBUJT-UHFFFAOYSA-N    		 COC(=O)c1c[nH]c2ncccc12; COC(=O)c1c[nH]c
    2c1cccn2; O=C(OC)c2c1cccnc1nc2    		 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID
    11179 92Q 1 C22 H22 Cl N5 O2 S InChI=1S/C22H22ClN5O2S/c1
    -13-4-2-7-17(23)19(13)28-
    21(30)18-12-25-22(31-18)2
    7-15-6-3-5-14(10-15)20(29
    )26-16-8-9-24-11-16/h2-7,
    10,12,16,24H,8-9,11H2,1H3
    ,(H,25,27)(H,26,29)(H,28,
    30)/t16-/m0/s1;
    NFJBJEVYNAEEOP-INIZCTEOSA-N    		 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)
    N[CH]4CCNC4)nc2; Cc1cccc(c1NC(=O)c2cnc(s
    2)Nc3cccc(c3)C(=O)NC4CCNC4)Cl; Cc1cccc(c
    1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N[C@H]4C
    CNC4)Cl; Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc
    (c3)C(=O)N[C@H]4CCNC4)nc2    		 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
    11180 92R
    CHEMBL3764757
    ZINC000263620488    		 8 C19 H20 N2 O2 InChI=1S/C19H20N2O2/c1-21
    (2)12-13-7-9-14(10-8-13)1
    7-11-16-15(19(22)20-17)5-
    4-6-18(16)23-3/h4-11H,12H
    2,1-3H3,(H,20,22);
    GXNFWDRMXAHNFL-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)C2=Cc3c(cccc3OC)C(=O)N2;
    O=C2c3cccc(OC)c3C=C(c1ccc(cc1)CN(C)C)N2
    ; COc1cccc2C(=O)NC(=Cc12)c3ccc(CN(C)C)cc
    3    		 3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one
    11181 92S
    CHEMBL3306803
    DB06077
    ZINC000116262036    		 1 C24 H28 F N3 O InChI=1S/C24H28FN3O/c1-26
    -14-15-28-21-11-13-27(16-
    20(21)19-4-2-5-22(26)24(1
    9)28)12-3-6-23(29)17-7-9-
    18(25)10-8-17/h2,4-5,7-10
    ,20-21H,3,6,11-16H2,1H3/t
    20-,21-/m0/s1;
    HOIIHACBCFLJET-SFTDATJTSA-N    		 CN1CCN2c3c1cccc3C4C2CCN(C4)CCCC(=O)c5ccc
    (cc5)F; CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN
    (C4)CCCC(=O)c5ccc(cc5)F; CN1CCN2[CH]3CCN
    (CCCC(=O)c4ccc(F)cc4)C[CH]3c5cccc1c25; C
    N1CCN2[C@H]3CCN(CCCC(=O)c4ccc(F)cc4)C[C@
    H]3c5cccc1c25    		 1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;
    lumateperone
    11182 92T
    CHEMBL4095003    		 2 C24 H17 Cl N8 O InChI=1S/C24H17ClN8O/c25-
    17-3-1-2-4-20(17)33-22(30
    -31-23(33)18-7-8-27-13-28
    -18)15-10-16(11-15)32-21-
    6-5-14(12-26)9-19(21)29-2
    4(32)34/h1-9,13,15-16H,10
    -11H2,(H,29,34)/t15-,16-;
    MYNRZMIPPXBMLY-WKILWMFISA-N    		 Clc1ccccc1n2c(nnc2c3ccncn3)[CH]4C[CH](C4
    )N5C(=O)Nc6cc(ccc56)C#N; Clc1ccccc1n2c(n
    nc2c3ccncn3)[C@@H]4C[C@H](C4)N5C(=O)Nc6c
    c(ccc56)C#N; c1ccc(c(c1)n2c(nnc2C3CC(C3)
    N4c5ccc(cc5NC4=O)C#N)c6ccncn6)Cl    		 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile
    11183 92U 8 C15 H18 N4 O4 S InChI=1S/C15H18N4O4S/c1-4
    -18-12-7-6-10(8-13(12)19(
    5-2)24(18,22)23)14(20)11-
    9-16-17(3)15(11)21/h6-9,2
    1H,4-5H2,1-3H3;
    QVDQRUFZWCVKJE-UHFFFAOYSA-N    		 CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(
    C)c3O; CCN1c2ccc(cc2N(S1(=O)=O)CC)C(=O)c
    3cnn(c3O)C    		 [1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
    11184 92V 3 C15 H16 F3 N3 O2 S InChI=1S/C15H16F3N3O2S/c1
    -23-11-5-3-10(4-6-11)21-1
    3(15(16,17)18)12(9-20-21)
    14(22)19-7-2-8-24/h3-6,9,
    24H,2,7-8H2,1H3,(H,19,22);
    JVRFSWXFNVLIFF-UHFFFAOYSA-N    		 COc1ccc(cc1)n2c(c(cn2)C(=O)NCCCS)C(F)(F)
    F; c1c(ccc(c1)n2c(c(cn2)C(NCCCS)=O)C(F)(
    F)F)OC; COc1ccc(cc1)n2ncc(C(=O)NCCCS)c2C
    (F)(F)F    		 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
    11185 92W
    CHEMBL3348907
    ZINC000016052817    		 1 C18 H24 N4 O3 S InChI=1S/C18H24N4O3S/c1-1
    3-10-20-11-15-5-3-6-16(18
    (13)15)26(24,25)22-8-4-7-
    21(12-14(22)2)17(23)9-19/
    h3,5-6,10-11,14H,4,7-9,12
    ,19H2,1-2H3/t14-/m0/s1;
    CMKMGFAUKPAOMG-AWEZNQCLSA-N    		 Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCN(CC3C)C(
    =O)CN; O=S(=O)(c1cccc2cncc(C)c21)N1CCCN(
    CC1C)C(=O)CN; C[C@H]1CN(CCCN1[S](=O)(=O)
    c2cccc3cncc(C)c23)C(=O)CN; C[CH]1CN(CCCN
    1[S](=O)(=O)c2cccc3cncc(C)c23)C(=O)CN; C
    c1cncc2c1c(ccc2)S(=O)(=O)N3CCCN(C[C@@H]3
    C)C(=O)CN    		 2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
    11186 92X 11 C24 H22 N2 O5 InChI=1S/C24H22N2O5/c1-13
    -7-4-5-8-16(13)26-23(30)2
    0-14(2)15(11-12-17(20)25(
    3)24(26)31)22(29)21-18(27
    )9-6-10-19(21)28/h4-5,7-8
    ,11-12,27H,6,9-10H2,1-3H3;
    ZGLNNDUJJLHJTE-UHFFFAOYSA-N    		 CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O
    )CCCC3=O)c4ccccc4C; Cc1ccccc1N2C(=O)c3c(
    c(ccc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)C    		 1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    11187 92Y
    CHEMBL5181544    		 1 C16 H23 N O InChI=1S/C16H23NO/c1-17(2
    )11-14-12-8-9-16(10-12,15
    (14)18)13-6-4-3-5-7-13/h3
    -7,12,14-15,18H,8-11H2,1-
    2H3/t12-,14-,15-,16+/m0/s
    1;
    HGNFUCJMHJYHIN-QCEMKRCNSA-N    		 c1cccc(c1)C32C(O)C(C(CC2)C3)CN(C)C; CN(C
    )CC1C2CCC(C2)(C1O)c3ccccc3; CN(C)C[C@H]1
    [C@H]2CC[C@](C2)([C@H]1O)c3ccccc3; CN(C)
    C[CH]1[CH]2CC[C](C2)([CH]1O)c3ccccc3    		 (1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol
    11188 92Z 1 C5 H6 N2 O InChI=1S/C5H6N2O/c6-4-2-1
    -3-7-5(4)8/h2-3H,1,6H2;
    VIWRMYOJPYBLTE-UHFFFAOYSA-N    		 C1C=C(C(=O)N=C1)N; NC1=CCC=NC1=O 5-azanyl-3~{H}-pyridin-6-one
    11189 930
    CHEMBL1614818
    ZINC000064744333    		 1 C24 H23 Cl F N3 O3 S InChI=1S/C24H23ClFN3O3S/c
    25-18-6-3-16-13-19(7-4-15
    (16)12-18)33(31,32)28-22-
    9-11-29(24(22)30)23-8-5-1
    7(14-20(23)26)21-2-1-10-2
    7-21/h3-8,12-14,21-22,27-
    28H,1-2,9-11H2/t21-,22-/m
    0/s1;
    OKMBULRSJZKGQF-VXKWHMMOSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(
    C3=O)c4ccc(cc4F)[C@@H]5CCCN5; c1cc(cc2c1
    cc(cc2)Cl)S(=O)(=O)NC3CCN(C3=O)c4ccc(cc4
    F)C5CCCN5; Fc1cc(ccc1N2CC[CH](N[S](=O)(=
    O)c3ccc4cc(Cl)ccc4c3)C2=O)[CH]5CCCN5; Fc
    1cc(ccc1N2CC[C@H](N[S](=O)(=O)c3ccc4cc(C
    l)ccc4c3)C2=O)[C@@H]5CCCN5    		 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE
    11190 931
    CHEMBL1614819
    ZINC000064750474    		 1 C24 H23 Cl F N3 O3 S InChI=1S/C24H23ClFN3O3S/c
    25-18-6-3-16-13-19(7-4-15
    (16)12-18)33(31,32)28-22-
    9-11-29(24(22)30)23-8-5-1
    7(14-20(23)26)21-2-1-10-2
    7-21/h3-8,12-14,21-22,27-
    28H,1-2,9-11H2/t21-,22+/m
    1/s1;
    OKMBULRSJZKGQF-YADHBBJMSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(
    C3=O)c4ccc(cc4F)[C@H]5CCCN5; Fc1cc(ccc1N
    2CC[C@H](N[S](=O)(=O)c3ccc4cc(Cl)ccc4c3)
    C2=O)[C@H]5CCCN5; c1cc(cc2c1cc(cc2)Cl)S(
    =O)(=O)NC3CCN(C3=O)c4ccc(cc4F)C5CCCN5; F
    c1cc(ccc1N2CC[CH](N[S](=O)(=O)c3ccc4cc(C
    l)ccc4c3)C2=O)[CH]5CCCN5    		 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE
    11191 932
    CHEMBL1614820
    ZINC000064750476    		 1 C18 H17 N5 O2 S InChI=1S/C18H17N5O2S/c1-1
    1-9-26-18(16(11)17-19-10-
    20-22-17)21-14(24)8-23-13
    -5-3-2-4-12(13)6-7-15(23)
    25/h2-5,9-10H,6-8H2,1H3,(
    H,21,24)(H,19,20,22);
    HJUDFJRTVGXBRF-UHFFFAOYSA-N    		 Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC
    3=O; O=C2N(c1ccccc1CC2)CC(=O)Nc4scc(c4c3
    ncnn3)C; Cc1csc(NC(=O)CN2C(=O)CCc3ccccc2
    3)c1c4[nH]ncn4    		 N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
    11192 933
    CHEMBL2325903
    ZINC000095585255    		 1 C16 H22 N4 O InChI=1S/C16H22N4O/c1-9(1
    6(2,3)4)19-15(21)11-7-17-
    14-13(11)20-12(8-18-14)10
    -5-6-10/h7-10H,5-6H2,1-4H
    3,(H,17,18)(H,19,21)/t9-/
    m0/s1;
    YCFLEMHGWPQDSP-VIFPVBQESA-N    		 C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C
    )(C)C; C[C@@H](C(C)(C)C)NC(=O)c1c[nH]c2c
    1nc(cn2)C3CC3; O=C(c2c1nc(cnc1nc2)C3CC3)
    NC(C)C(C)(C)C; CC(C(C)(C)C)NC(=O)c1c[nH]
    c2c1nc(cn2)C3CC3; C[CH](NC(=O)c1c[nH]c2n
    cc(nc12)C3CC3)C(C)(C)C    		 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
    11193 934
    CHEMBL5084809    		 1 C19 H23 N7 O InChI=1S/C19H23N7O/c1-13(
    27)26-8-6-15(7-9-26)22-17
    -5-3-4-14-10-20-19(24-18(
    14)17)23-16-11-21-25(2)12
    -16/h3-5,10-12,15,22H,6-9
    H2,1-2H3,(H,20,23,24);
    MYAXOPAVZLMPET-UHFFFAOYSA-N    		 Cn1cc(Nc2ncc3cccc(NC4CCN(CC4)C(C)=O)c3n2
    )cn1; CC(=O)N1CCC(CC1)Nc2cccc3c2nc(nc3)N
    c4cnn(c4)C    		 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone;
    1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one
    11194 935 2 C21 H25 F3 N4 O InChI=1S/C21H25F3N4O/c1-2
    7-9-11-28(12-10-27)8-3-13
    -29-20-7-6-16(14-18(20)21
    (22,23)24)19-5-2-4-17(15-
    25)26-19/h2,4-7,14-15,25H
    ,3,8-13H2,1H3/b25-15+;
    BNDJQLLXZUKTHM-MFKUBSTISA-N    		 FC(F)(F)c3cc(c1nc(C=[N@H])ccc1)ccc3OCCCN
    2CCN(CC2)C; CN1CCN(CC1)CCCOc2ccc(cc2C(F)
    (F)F)c3cccc(n3)C=N; [H]/N=C/c1cccc(n1)c2
    ccc(c(c2)C(F)(F)F)OCCCN3CCN(CC3)C; CN1CC
    N(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC
    1    		 (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
    11195 936
    CHEMBL357217
    DB02400
    ZINC000000587989    		 8 C18 H16 N2 O6 InChI=1S/C18H16N2O6/c1-10
    -13(9-26-12-6-4-11(5-7-12
    )20(23)24)16-17(19(10)2)1
    4(21)8-15(25-3)18(16)22/h
    4-8H,9H2,1-3H3;
    IBLWSLZYYZHSRG-UHFFFAOYSA-N    		 Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccc(cc
    3)[N+](=O)[O-]; COC1=CC(=O)c2n(C)c(C)c(C
    Oc3ccc(cc3)[N+]([O-])=O)c2C1=O; [O-][N+]
    (=O)c3ccc(OCc2c1c(C(=O)C=C(OC)C1=O)n(c2C
    )C)cc3    		 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4,7-DIONE
    11196 937
    CHEMBL1738758
    DB15110
    ZINC000043196885    		 1 C24 H27 F3 N8 O3 InChI=1S/C24H27F3N8O3/c1-
    33-6-8-34(9-7-33)15-3-5-1
    8(38-24(25,26)27)17(12-15
    )30-23-29-13-14-2-4-16-20
    (22(28)37)32-35(10-11-36)
    21(16)19(14)31-23/h3,5,12
    -13,36H,2,4,6-11H2,1H3,(H
    2,28,37)(H,29,30,31);
    QHLVBNKYJGBCQJ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(c(c2)Nc3ncc4c(n3)-c5c(c
    (nn5CCO)C(=O)N)CC4)OC(F)(F)F; CN1CCN(CC1
    )c2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(CCO)c
    5c4n3)C(N)=O)c2    		 1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G]INDAZOLE-3-CARBOXAMIDE
    11197 938
    ZINC000037594042    		 2 C4 H4 Cl N3 InChI=1S/C4H4ClN3/c5-4-3(
    6)1-7-2-8-4/h1-2H,6H2;
    LHGMCUVJFRBVBH-UHFFFAOYSA-N    		 c1c(c(ncn1)Cl)N; Nc1cncnc1Cl 4-chloranylpyrimidin-5-amine
    11198 939
    CHEMBL1933576
    ZINC000073219127    		 1 C22 H24 F3 N7 O2 InChI=1S/C22H24F3N7O2/c1-
    30-7-9-32(10-8-30)15-3-4-
    19(34-22(23,24)25)17(12-1
    5)29-21-27-6-5-16(28-21)1
    8-11-14(20(26)33)13-31(18
    )2/h3-6,11-13H,7-10H2,1-2
    H3,(H2,26,33)(H,27,28,29);
    HGBZKLOZYQAERY-UHFFFAOYSA-N    		 Cn1cc(cc1c2ccnc(n2)Nc3cc(ccc3OC(F)(F)F)N
    4CCN(CC4)C)C(=O)N; O=C(N)c1cc(n(c1)C)c2n
    c(ncc2)Nc4cc(N3CCN(C)CC3)ccc4OC(F)(F)F;
    CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)
    c4cc(cn4C)C(N)=O)c2    		 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBOXAMIDE
    11199 93A
    CHEMBL484861
    ZINC000014979160    		 6 C9 H13 N4 O10 P S InChI=1S/C9H13N4O10PS/c14
    -5-3(1-22-24(17,18)19)23-
    9(6(5)15)13-2-10-4-7(13)1
    1-25(20,21)12-8(4)16/h2-3
    ,5-6,9,11,14-15H,1H2,(H,1
    2,16)(H2,17,18,19)/t3-,5-
    ,6-,9-/m1/s1;
    JCAQMQLAHNGVPY-UUOKFMHZSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)n2cnc3C(=O)N[S](=O)(=O)Nc23; O=P(O)
    (O)OCC3OC(n2cnc1C(=O)NS(=O)(=O)Nc12)C(O)
    C3O; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](
    O3)COP(=O)(O)O)O)O)NS(=O)(=O)NC2=O; c1nc
    2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)NS(=O)(=
    O)NC2=O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O
    )(O)=O)n2cnc3C(=O)N[S](=O)(=O)Nc23    		 [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
    11200 93B
    CHEMBL11938
    ZINC000006661066    		 1 C4 H8 N2 S InChI=1S/C4H8N2S/c7-4-5-2
    -1-3-6-4/h1-3H2,(H2,5,6,7
    );
    NVHNGVXBCWYLFA-UHFFFAOYSA-N    		 C1CNC(=S)NC1; S=C1NCCCN1 1,3-diazinane-2-thione
    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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