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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 hide 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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