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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
    7401
    60Z    		 8 C36 H51 N O7 InChI=1S/C36H51NO7/c1-5-2
    8(23-27-16-10-8-11-17-27)
    31-19-12-7-6-9-15-24(2)32
    (38)26(4)30-21-20-25(3)36
    (42,44-30)33(39)34(40)37-
    22-14-13-18-29(37)35(41)4
    3-31/h6,8-12,16-17,19,24-
    26,28-32,38,42H,5,7,13-15
    ,18,20-23H2,1-4H3/b9-6+,1
    9-12+/t24-,25-,26+,28-,29
    +,30+,31+,32+,36-/m1/s1;
    GXUHHYCGCXNPBU-YNPSNRGGSA-N    		 CCC(Cc1ccccc1)C2C=CCC=CCC(C(C(C3CCC(C(O3
    )(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)C)O)C; C
    14(OC(C(C(C(C)CC=CCC=CC(OC(C2CCCCN2C(=O)
    C1=O)=O)C(Cc3ccccc3)CC)O)C)CCC4C)O; CC[C
    @H](Cc1ccccc1)[C@@H]2/C=C/C/C=C/C[C@H]([
    C@@H]([C@H]([C@@H]3CC[C@H]([C@@](O3)(C(=
    O)C(=O)N4CCCC[C@H]4C(=O)O2)O)C)C)O)C; CC
    [CH](Cc1ccccc1)[CH]2OC(=O)[CH]3CCCCN3C(=
    O)C(=O)[C]4(O)O[CH](CC[CH]4C)[CH](C)[CH]
    (O)[CH](C)CC=CCC=C2; CC[C@H](Cc1ccccc1)[
    C@H]\2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4
    (O)O[C@@H](CC[C@H]4C)[C@H](C)[C@@H](O)[C
    @H](C)C\C=C\C/C=C\2    		 (3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione
    7402
    610
    ZINC000064746509    		 1 C19 H18 N6 O8 InChI=1S/C19H18N6O8/c26-1
    2-5-9(25(31)32)4-10(14(12
    )27)18(30)21-3-1-2-13-15(
    28)16(29)19(33-13)24-8-23
    -11-6-20-7-22-17(11)24/h1
    -2,4-8,13,15-16,19,26-29H
    ,3H2,(H,21,30)/b2-1+/t13-
    ,15-,16-,19-/m1/s1;
    CNQHTUXYFHTEGE-QFIYFXBNSA-N    		 c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H
    ]([C@@H](O2)n3cnc4c3ncnc4)O)O)O)O)[N+](=
    O)[O-]; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\
    C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3
    cnc4cncnc34; c1c(cc(c(c1C(=O)NCC=CC2C(C(
    C(O2)n3cnc4c3ncnc4)O)O)O)O)[N+](=O)[O-];
    O[CH]1[CH](O)[CH](O[CH]1C=CCNC(=O)c2cc(
    cc(O)c2O)[N+]([O-])=O)n3cnc4cncnc34; [O-
    ][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4O
    C(n3cnc2cncnc23)C(O)C4O    		 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
    7403
    611
    ZINC000064746511    		 1 C19 H19 N3 O8 S InChI=1S/C19H19N3O8S/c23-
    13-9-10(22(28)29)8-12(15(
    13)24)18(27)21-5-1-2-14-1
    6(25)17(26)19(30-14)31-11
    -3-6-20-7-4-11/h1-4,6-9,1
    4,16-17,19,23-26H,5H2,(H,
    21,27)/b2-1+/t14-,16-,17-
    ,19+/m1/s1;
    XRZIENNFYKGKSZ-GXSCOFJOSA-N    		 c1cnccc1SC2C(C(C(O2)C=CCNC(=O)c3cc(cc(c3
    O)O)[N+](=O)[O-])O)O; c1cnccc1S[C@H]2[C@
    @H]([C@@H]([C@H](O2)/C=C/CNC(=O)c3cc(cc(
    c3O)O)[N+](=O)[O-])O)O; O[CH]1[CH](O)[CH
    ](O[CH]1Sc2ccncc2)C=CCNC(=O)c3cc(cc(O)c3
    O)[N+]([O-])=O; [O-][N+](=O)c1cc(c(O)c(O
    )c1)C(=O)NC/C=C/C3OC(Sc2ccncc2)C(O)C3O;
    O[C@@H]1[C@H](O)[C@H](O[C@H]1Sc2ccncc2)\
    C=C\CNC(=O)c3cc(cc(O)c3O)[N+]([O-])=O    		 N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
    7404
    612
    CHEMBL141966
    DB07184
    ZINC000002008218    		 1 C16 H26 N2 O3 S InChI=1S/C16H26N2O3S/c1-4
    -21-10-18-15(22-12-8-6-5-
    7-9-12)13(11(2)3)14(19)17
    -16(18)20/h11-12H,4-10H2,
    1-3H3,(H,17,19,20);
    JKXLRLDPSLZEDD-UHFFFAOYSA-N    		 CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2; O
    =C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C;
    CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C    		 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione;
    TNK-6123
    7405
    613
    CHEMBL1215544
    ZINC000003631917    		 2 C11 H15 Cl N4 InChI=1S/C11H15ClN4/c12-9
    -1-3-10(4-2-9)15-5-7-16(8
    -6-15)11(13)14/h1-4H,5-8H
    2,(H3,13,14);
    HYVSDWLVUBTZRD-UHFFFAOYSA-N    		 [H]/N=C(\N)/N1CCN(CC1)c2ccc(cc2)Cl; NC(=
    N)N1CCN(CC1)c2ccc(Cl)cc2; Clc2ccc(N1CCN(
    C(=[N@H])N)CC1)cc2; c1cc(ccc1N2CCN(CC2)C
    (=N)N)Cl    		 4-(4-chlorophenyl)piperazine-1-carboximidamide
    7406
    614
    ZINC000058660750    		 1 C23 H31 N7 O2 InChI=1S/C23H31N7O2/c1-16
    -13-21(26-25-16)24-22-19-
    4-3-17(15-29-9-7-28(2)8-1
    0-29)14-20(19)23(31)30(27
    -22)18-5-11-32-12-6-18/h3
    -4,13-14,18H,5-12,15H2,1-
    2H3,(H2,24,25,26,27);
    IYIPJBAPGVUHNG-UHFFFAOYSA-N    		 Cc1cc([nH]n1)NC2=NN(C(=O)c3c2ccc(c3)CN4C
    CN(CC4)C)C5CCOCC5; O=C2N(N=C(Nc1cc(nn1)C
    )c3ccc(cc23)CN4CCN(C)CC4)C5CCOCC5; CN1CC
    N(CC1)Cc2ccc3C(=NN(C4CCOCC4)C(=O)c3c2)Nc
    5[nH]nc(C)c5    		 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one
    7407
    615
    CHEMBL461221
    ZINC000040393256    		 2 C28 H25 N3 O4 InChI=1S/C28H25N3O4/c29-2
    7(33)28(16-23(28)26(32)31
    -34)15-18-10-12-21(13-11-
    18)35-17-20-14-25(19-6-2-
    1-3-7-19)30-24-9-5-4-8-22
    (20)24/h1-14,23,34H,15-17
    H2,(H2,29,33)(H,31,32)/t2
    3-,28+/m1/s1;
    BKHGWMSYWJIRLD-LXFBAYGMSA-N    		 O=C(NO)C1CC1(C(=O)N)Cc5ccc(OCc2c4ccccc4n
    c(c2)c3ccccc3)cc5; c1ccc(cc1)c2cc(c3cccc
    c3n2)COc4ccc(cc4)CC5(CC5C(=O)NO)C(=O)N;
    c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)CC
    5(C[C@@H]5C(=O)NO)C(=O)N; NC(=O)[C]1(C[C
    H]1C(=O)NO)Cc2ccc(OCc3cc(nc4ccccc34)c5cc
    ccc5)cc2; NC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc
    2ccc(OCc3cc(nc4ccccc34)c5ccccc5)cc2    		 (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide
    7408
    616
    DB03890
    ZINC000037867735    		 1 C19 H33 N3 O4 S InChI=1S/C19H33N3O4S/c1-1
    5(2)16(14-23)19-17(20-27(
    3,25)26)9-13-22(19)18(24)
    8-7-12-21-10-5-4-6-11-21/
    h7-8,14-17,19-20H,4-6,9-1
    3H2,1-3H3/b8-7+/t16-,17+,
    19-/m0/s1;
    BSBJWRKWANAVRQ-POTLKAILSA-N    		 CC(C)C(C=O)C1C(CCN1C(=O)C=CCN2CCCCC2)NS(
    =O)(=O)C; CC(C)[CH](C=O)[CH]1[CH](CCN1C(
    =O)C=CCN2CCCCC2)N[S](C)(=O)=O; CC(C)[C@H
    ](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCC
    C2)N[S](C)(=O)=O; O=S(=O)(NC2CCN(C(=O)/C
    =C/CN1CCCCC1)C2C(C=O)C(C)C)C; CC(C)[C@H]
    (C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC
    2)NS(=O)(=O)C    		 N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
    7409
    617
    CHEMBL227439
    DB07185
    ZINC000000098226    		 1 C15 H12 Cl N O4 InChI=1S/C15H12ClNO4/c16-
    10-5-7-11(8-6-10)21-9-14(
    18)17-13-4-2-1-3-12(13)15
    (19)20/h1-8H,9H2,(H,17,18
    )(H,19,20);
    LXSDGQYDSDIUPN-UHFFFAOYSA-N    		 OC(=O)c1ccccc1NC(=O)COc2ccc(Cl)cc2; Clc2
    ccc(OCC(=O)Nc1ccccc1C(=O)O)cc2; c1ccc(c(
    c1)C(=O)O)NC(=O)COc2ccc(cc2)Cl    		 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID;
    2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID
    7410
    618
    ZINC000058650463    		 2 C25 H32 N6 O3 S InChI=1S/C25H32N6O3S/c1-1
    5-14-19(31(29-15)17-10-7-
    6-8-11-17)28-23(33)21-25(
    3,4)35-20-13-9-12-18(24(3
    4)30(20)21)27-22(32)16(2)
    26-5/h6-12,14,16,18,20-21
    ,26H,13H2,1-5H3,(H,27,32)
    (H,28,33)/t16-,18+,20+,21
    +/m0/s1;
    WIYCWFZPNIUIGJ-RCVZYCBYSA-N    		 CN[C@@H](C)C(=O)N[C@@H]1C=CC[C@H]2SC(C)(
    C)[C@H](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4;
    CN[CH](C)C(=O)N[CH]1C=CC[CH]2SC(C)(C)[C
    H](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4; O=C4
    N3C(C(=O)Nc2cc(nn2c1ccccc1)C)C(SC3CC=CC4
    NC(=O)C(NC)C)(C)C; Cc1cc(n(n1)c2ccccc2)N
    C(=O)[C@@H]3C(S[C@H]4N3C(=O)[C@@H](C=CC4
    )NC(=O)[C@H](C)NC)(C)C; Cc1cc(n(n1)c2ccc
    cc2)NC(=O)C3C(SC4N3C(=O)C(C=CC4)NC(=O)C(
    C)NC)(C)C    		 (3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A-HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE
    7411
    619
    ZINC000058650681    		 4 C27 H27 F N6 O6 InChI=1S/C27H27FN6O6/c1-2
    -29-24-20-25(32-12-31-24)
    34(13-33-20)27-23(38)22(3
    7)19(40-27)4-3-9-30-26(39
    )17-10-15(11-18(35)21(17)
    36)14-5-7-16(28)8-6-14/h3
    -8,10-13,19,22-23,27,35-3
    8H,2,9H2,1H3,(H,30,39)(H,
    29,31,32)/b4-3+/t19-,22-,
    23-,27-/m1/s1;
    NOCNCHHJBSJZFZ-CJLJSIFTSA-N    		 CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC
    (=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[
    C@H]3O; Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)
    NC/C=C/C5OC(n4cnc3c(ncnc34)NCC)C(O)C5O;
    CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O
    )c4cc(cc(c4O)O)c5ccc(cc5)F)O)O; CCNc1c2c
    (ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3
    )\C=C\CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O
    )O; CCNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(
    =O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]
    3O    		 N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
    7412
    61C    		 0 C14 H17 Cl N4 Pt InChI=1S/C14H13N2.ClH.2H2
    N.Pt/c15-9-10-16-13-7-3-1
    -5-11(13)12-6-2-4-8-14(12
    )16;;;;/h1-8,15H,9-10H2;1
    H;2*1H2;/q-1;;2*-1;+4/p-1;
    YBILSKKWHHSPJW-UHFFFAOYSA-M    		 N[Pt](N)(Cl)NCCn1c2ccccc2c3ccccc13; N[Pt
    @@](N)(Cl)NCCn1c2ccccc2c3ccccc13; c1ccc2
    c(c1)c3ccccc3n2CCN[Pt](N)(N)Cl; c13c(ccc
    c1)c2ccccc2n3CCN[Pt](Cl)(N)N    		 platinum(4+) chloride azanide [2-(9H-carbazol-9-yl)ethyl]azanide (1:1:2:1)
    7413
    61D    		 8 H I O InChI=1S/HIO/c1-2/h2H;
    GEOVEUCEIQCBKH-UHFFFAOYSA-N    		 OI hypoiodous acid
    7414
    61E
    CHEMBL410261
    ZINC000016052879    		 1 C26 H24 Cl N3 O4 InChI=1S/C26H24ClN3O4/c1-
    29(2)9-6-10-34-21-13-18-1
    6(12-20(21)31)22-19(30(18
    )3)11-15(14-7-4-5-8-17(14
    )27)23-24(22)26(33)28-25(
    23)32/h4-5,7-8,11-13,31H,
    6,9-10H2,1-3H3,(H,28,32,3
    3);
    ZWRDUCSPTGMSHB-UHFFFAOYSA-N    		 Cn1c2cc(c3c(c2c4c1cc(c(c4)O)OCCCN(C)C)C(
    =O)NC3=O)c5ccccc5Cl; CN(C)CCCOc1cc2n(C)c
    3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O;
    Clc1ccccc1c4c5c(c3c2cc(O)c(OCCCN(C)C)cc2
    n(c3c4)C)C(=O)NC5=O    		 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
    7415
    61F    		 3 C39 H36 Cl F8 N7 O5 S2 InChI=1S/C39H36ClF8N7O5S2
    /c1-37(2,61(3,57)58)14-13
    -24-9-10-25(26-11-12-28(4
    0)32-34(26)55(20-38(43,44
    )45)52-36(32)53-62(4,59)6
    0)33(49-24)29(17-21-15-22
    (41)18-23(42)16-21)50-31(
    56)19-54-30-8-6-5-7-27(30
    )35(51-54)39(46,47)48/h9-
    12,15-16,18,29H,5-8,17,19
    -20H2,1-4H3,(H,50,56)(H,5
    2,53)/t29-/m0/s1;
    FXHBLOHBFKIEOL-LJAQVGFWSA-N    		 CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)
    F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4)c5ccc
    (c6c5n(nc6NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)
    (=O)C; CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c1c(C
    l)ccc2c1ccc(C#CC(C)(C)S(C)(=O)=O)nc1C(Cc
    1cc(F)cc(F)c1)NC(=O)Cn1nc(c2CCCCc21)C(F)
    (F)F; CC(C)(C#Cc1ccc(c(n1)C(Cc2cc(cc(c2)
    F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4)c5c
    cc(c6c5n(nc6NS(=O)(=O)C)CC(F)(F)F)Cl)S(=
    O)(=O)C; CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc
    (F)cc(F)c2)NC(=O)Cn3nc(c4CCCCc34)C(F)(F)
    F)c5ccc(Cl)c6c(N[S](C)(=O)=O)nn(CC(F)(F)
    F)c56)[S](C)(=O)=O; CC(C)(C#Cc1ccc(c(n1)
    [CH](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4CCCCc
    34)C(F)(F)F)c5ccc(Cl)c6c(N[S](C)(=O)=O)n
    n(CC(F)(F)F)c56)[S](C)(=O)=O    		 N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
    7416
    61G
    CHEMBL1566132
    ZINC000001699876    		 1 C5 H8 InChI=1S/C5H8/c1-4-5(2)3/
    h4H,1-2H2,3H3;
    RRHGJUQNOFWUDK-UHFFFAOYSA-N    		 CC(=C)C=C; C\C(=C)[C@H]=C 2-methylbuta-1,3-diene
    7417
    61H
    ZINC000584905265    		 0 C19 H19 O5 P InChI=1S/C19H19O5P/c20-17
    -10-18(24-19(17)11-23-25(
    21)22)14-7-8-16-13(9-14)6
    -5-12-3-1-2-4-15(12)16/h1
    -9,17-20,25H,10-11H2,(H,2
    1,22)/t17-,18+,19+/m0/s1;
    LOPGFTBXKTZFOQ-IPMKNSEASA-N    		 O[CH]1C[CH](O[CH]1CO[PH](O)=O)c2ccc3c(cc
    c4ccccc34)c2; c1ccc2c(c1)ccc3c2ccc(c3)C4
    CC(C(O4)COP(=O)O)O; c1ccc2c(c1)ccc3c2ccc
    (c3)[C@H]4C[C@@H]([C@H](O4)COP(=O)O)O; O
    [C@H]1C[C@@H](O[C@@H]1CO[PH](O)=O)c2ccc3
    c(ccc4ccccc34)c2; P(=O)(O)OCC4OC(c3cc2cc
    c1ccccc1c2cc3)CC4O    		 (1R)-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]-1-phenanthren-2-yl-D-erythro-pentitol
    7418
    61I    		 2 C22 H21 Cl F N3 O2 InChI=1S/C22H21ClFN3O2/c2
    3-22-17-6-13(5-15(17)3-4-
    25-22)10-27-11-14(12-27)9
    -26-19-8-21(28)29-20-2-1-
    16(24)7-18(19)20/h1-4,7-8
    ,13-14,26H,5-6,9-12H2;
    HCXCXUYRFPJWRR-UHFFFAOYSA-N    		 c1cc2c(cc1F)C(=CC(=O)O2)NCC3CN(C3)CC4Cc5
    ccnc(c5C4)Cl; c1cc2c(cc1F)C(=CC(=O)O2)NC
    C3CN(C3)C[C@@H]4Cc5ccnc(c5C4)Cl; Fc1ccc2
    OC(=O)C=C(NCC3CN(C3)C[CH]4Cc5ccnc(Cl)c5C
    4)c2c1; Clc1nccc2CC(Cc21)CN1CC(C1)CNC1=C
    C(=O)Oc2ccc(F)cc21; Fc1ccc2OC(=O)C=C(NCC
    3CN(C3)C[C@@H]4Cc5ccnc(Cl)c5C4)c2c1    		 4-{[(1-{[(6R)-1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2H-1-benzopyran-2-one
    7419
    61J
    ZINC000584905318    		 1 C8 H17 O7 P InChI=1S/C8H17O7P/c1-4-6(
    9)8(11)7(10)5(15-4)2-3-14
    -16(12)13/h4-11,16H,2-3H2
    ,1H3,(H,12,13)/t4-,5-,6+,
    7+,8+/m0/s1;
    VFSMFEFBFABRKT-TVNFTVLESA-N    		 CC1C(C(C(C(O1)CCOP(=O)O)O)O)O; C[CH]1O[C
    H](CCO[PH](O)=O)[CH](O)[CH](O)[CH]1O; C[
    C@@H]1O[C@@H](CCO[PH](O)=O)[C@@H](O)[C@H
    ](O)[C@@H]1O; C1(C)C(C(C(C(O1)CCOP(=O)O)
    O)O)O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H](
    O1)CCOP(=O)O)O)O)O    		 (6S)-2,6-anhydro-1-deoxy-6-(2-{[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]oxy}ethyl)-D-galactitol
    7420
    61K
    CHEMBL272028
    ZINC000013470461    		 1 C20 H19 N7 O4 S InChI=1S/C20H19N7O4S/c21-
    32(30,31)15-4-2-13(3-5-15
    )26-27-18-16-9-12(1-6-17(
    16)25-20(18)29)19(28)23-8
    -7-14-10-22-11-24-14/h1-6
    ,9-11,26H,7-8H2,(H,22,24)
    (H,23,28)(H2,21,30,31)(H,
    25,27,29);
    CQSUILWVYSOEJC-UHFFFAOYSA-N    		 c1cc(ccc1NN=C2c3cc(ccc3NC2=O)C(=O)NCCc4c
    [nH]cn4)S(=O)(=O)N; c1cc(ccc1N/N=C\2/c3c
    c(ccc3NC2=O)C(=O)NCCc4c[nH]cn4)S(=O)(=O)
    N; N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(
    cc23)C(=O)NCCc4c[nH]cn4)cc1; N[S](=O)(=O
    )c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(=O)NCCc4c
    [nH]cn4)cc1; O=S(=O)(N)c1ccc(cc1)N/N=C3/
    c2cc(ccc2NC3=O)C(=O)NCCc4ncnc4    		 (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide
    7421
    61L
    ZINC000584905327    		 2 C16 H17 N O2 S InChI=1S/C16H17NO2S/c1-10
    -7-8-12(16(18)19)13(9-10)
    17-15-11(2)5-4-6-14(15)20
    -3/h4-9,17H,1-3H3,(H,18,1
    9);
    WXFNVVGSUPMXIF-UHFFFAOYSA-N    		 c1ccc(C)c(c1SC)Nc2c(C(=O)O)ccc(c2)C; Cc1
    ccc(c(c1)Nc2c(cccc2SC)C)C(=O)O; CSc1cccc
    (C)c1Nc2cc(C)ccc2C(O)=O    		 4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid
    7422
    61M
    ZINC000059345360    		 2 C9 H9 N O3 InChI=1S/C9H9NO3/c10-7-4-
    2-1-3-6(7)8(11)5-9(12)13/
    h1-4H,5,10H2,(H,12,13);
    POAXUNDIOGWQOC-UHFFFAOYSA-N    		 Nc1ccccc1C(=O)CC(O)=O; c1ccc(c(c1)C(=O)C
    C(=O)O)N; C(C(O)=O)C(c1ccccc1N)=O    		 3-(2-aminophenyl)-3-oxopropanoic acid;
    2-aminobenzoylacetate
    7423
    61N
    ZINC000002557977    		 1 C11 H8 O3 InChI=1S/C11H8O3/c12-8-4-
    5-9-7(6-8)2-1-3-10(9)11(1
    3)14/h1-6,12H,(H,13,14);
    JCJUKCIXTRWAQY-UHFFFAOYSA-N    		 c1cc2cc(ccc2c(c1)C(=O)O)O; OC(=O)c1cccc2
    cc(O)ccc12; O=C(O)c1cccc2c1ccc(O)c2    		 6-hydroxynaphthalene-1-carboxylic acid;
    6-HYDROXY-1-NAPHTHOIC ACID
    7424
    61O
    ZINC000002581036    		 1 C12 H9 N O2 InChI=1S/C12H9NO2/c14-12(
    15)11-6-2-1-5-10(11)9-4-3
    -7-13-8-9/h1-8H,(H,14,15);
    DRGNPLUCFXKUAL-UHFFFAOYSA-N    		 OC(=O)c1ccccc1c2cccnc2; c1(cnccc1)c2cccc
    c2C(O)=O; c1ccc(c(c1)c2cccnc2)C(=O)O    		 2-(pyridin-3-yl)benzoic acid
    7425
    61P    		 1 C30 H30 N8 O2 InChI=1S/C30H30N8O2/c31-2
    5(14-22-18-33-28-11-4-2-9
    -24(22)28)29(39)37-34-16-
    19-6-5-7-20(12-19)17-35-3
    8-30(40)26(32)15-23-13-21
    -8-1-3-10-27(21)36-23/h1-
    13,16-18,25-26,33,36H,14-
    15,31-32H2,(H,37,39)(H,38
    ,40)/b34-16+,35-17?/t25-,
    26?/m0/s1;
    ZUYUCFMTHKDHJX-JQHDDIPESA-N    		 c1ccc2c(c1)cc([nH]2)CC(C(=O)NN=Cc3cccc(c
    3)C=NNC(=O)C(Cc4c[nH]c5c4cccc5)N)N; NC(C
    c1[nH]c2ccccc2c1)C(=O)N/N=C/c3cccc(\C=N\
    NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3; C(=
    N\NC(C(N)Cc1nc2c(c1)cccc2)=O)\c3cc(ccc3)
    [C@H]=NNC(=O)C(N)Cc4cnc5c4cccc5; NC(Cc1[
    nH]c2ccccc2c1)C(=O)NN=Cc3cccc(C=NNC(=O)[
    CH](N)Cc4c[nH]c5ccccc45)c3; c1ccc2c(c1)c
    c([nH]2)CC(C(=O)NN=Cc3cccc(c3)/C=N/NC(=O
    )[C@H](Cc4c[nH]c5c4cccc5)N)N    		 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name)
    7426
    61Q    		 0 C52 H52 N12 O11 InChI=1S/C52H52N12O11/c53
    -17-5-21-72-41-25-36(57-4
    6-30(41)10-2-14-34(46)62-
    51(67)38-27-43(74-23-7-19
    -55)32-12-4-16-40(64(70)7
    1)48(32)59-38)49(65)61-33
    -13-1-9-29-42(73-22-6-18-
    54)26-37(58-45(29)33)50(6
    6)63-35-15-3-11-31-44(75-
    24-8-20-56)28-39(52(68)69
    )60-47(31)35/h1-4,9-16,25
    -28H,5-8,17-24,53-56H2,(H
    ,61,65)(H,62,67)(H,63,66)
    (H,68,69);
    PDPDTUNURBJNEI-UHFFFAOYSA-N    		 NCCCOc1cc(nc2c(NC(=O)c3cc(OCCCN)c4cccc(N
    C(=O)c5cc(OCCCN)c6cccc(NC(=O)c7cc(OCCCN)
    c8cccc(c8n7)[N+]([O-])=O)c6n5)c4n3)cccc1
    2)C(O)=O; c1cc2c(cc(nc2c(c1)NC(=O)c3cc(c
    4cccc(c4n3)NC(=O)c5cc(c6cccc(c6n5)[N+](=
    O)[O-])OCCCN)OCCCN)C(=O)Nc7cccc8c7nc(cc8
    OCCCN)C(=O)O)OCCCN; NCCCOc1cc(C(O)=O)nc2
    c1cccc2NC(=O)c3cc(OCCCN)c4c(n3)c(ccc4)NC
    (=O)c5nc6c(cccc6c(c5)OCCCN)NC(=O)c7cc(c8
    c(n7)c([N+]([O-])=O)ccc8)OCCCN
    7427
    61S
    ZINC000223383376    		 0 C29 H34 N2 O4 InChI=1S/C29H34N2O4/c1-29
    (2,3)35-28(34)26(18-12-20
    -7-5-4-6-8-20)31-27(33)23
    -14-17-25(30)22(19-23)13-
    9-21-10-15-24(32)16-11-21
    /h4-8,10-11,14-17,19,26,3
    2H,9,12-13,18,30H2,1-3H3,
    (H,31,33)/t26-/m1/s1;
    OACODUCFPHHCIH-AREMUKBSSA-N    		 CC(C)(C)OC(=O)[CH](CCc1ccccc1)NC(=O)c2cc
    c(N)c(CCc3ccc(O)cc3)c2; C(c1ccc(O)cc1)Cc
    3cc(C(NC(C(=O)OC(C)(C)C)CCc2ccccc2)=O)cc
    c3N; CC(C)(C)OC(=O)[C@@H](CCc1ccccc1)NC(
    =O)c2ccc(N)c(CCc3ccc(O)cc3)c2; CC(C)(C)O
    C(=O)C(CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3c
    cc(cc3)O)N; CC(C)(C)OC(=O)[C@@H](CCc1ccc
    cc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N    		 tert-butyl (2R)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl}amino)-4-phenylbutanoate
    7428
    61T
    CHEMBL4297405
    DB15013    		 4 C19 H20 F3 N5 O5 S2 InChI=1S/C19H20F3N5O5S2/c
    20-19(21,22)33-12-3-1-2-1
    0(6-12)13-8-16-24-5-4-15(
    27(16)26-13)25-14-7-11(17
    (28)18(14)29)9-32-34(23,3
    0)31/h1-6,8,11,14,17-18,2
    5,28-29H,7,9H2,(H2,23,30,
    31)/t11-,14-,17-,18+/m1/s
    1;
    KJDAGXLMHXUAGV-DGWLBADLSA-N    		 c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)N[C@
    @H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N
    ; c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)NC
    4CC(C(C4O)O)COS(=O)(=O)N; N[S](=O)(=O)OC
    [CH]1C[CH](Nc2ccnc3cc(nn23)c4cccc(SC(F)(
    F)F)c4)[CH](O)[CH]1O; N[S](=O)(=O)OC[C@H
    ]1C[C@@H](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F
    )F)c4)[C@H](O)[C@@H]1O    		 [(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate;
    MLN7243
    7429
    61U
    CHEMBL5080566    		 1 C27 H31 F N6 O2 InChI=1S/C27H31FN6O2/c1-2
    7(35,20-5-7-33(2)8-6-20)2
    5-4-3-18-17-30-26(15-22(1
    8)31-25)32-23-14-24(19(16
    -29)13-21(23)28)34-9-11-3
    6-12-10-34/h3-4,13-15,17,
    20,35H,5-12H2,1-2H3,(H,30
    ,32)/t27-/m1/s1;
    ODDUUXAHBDCKIJ-HHHXNRCGSA-N    		 C[C@](c1ccc2cnc(cc2n1)Nc3cc(c(cc3F)C#N)N
    4CCOCC4)(C5CCN(CC5)C)O; CC(c1ccc2cnc(cc2
    n1)Nc3cc(c(cc3F)C#N)N4CCOCC4)(C5CCN(CC5)
    C)O; CN1CCC(CC1)[C](C)(O)c2ccc3cnc(Nc4cc
    (N5CCOCC5)c(cc4F)C#N)cc3n2; CN1CCC(CC1)[
    C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4
    F)C#N)cc3n2    		 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile
    7430
    61V
    CHEMBL50112
    ZINC000001642602    		 3 C19 H21 I N2 O InChI=1S/C19H21IN2O/c20-1
    7-8-6-16(7-9-17)19(23)21-
    18-10-12-22(13-11-18)14-1
    5-4-2-1-3-5-15/h1-9,18H,1
    0-14H2,(H,21,23);
    HELCSESNNDZLFM-UHFFFAOYSA-N    		 c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cc3)I;
    Ic1ccc(cc1)C(=O)NC2CCN(CC2)Cc3ccccc3; C1
    C(CCN(C1)Cc2ccccc2)NC(c3ccc(I)cc3)=O    		 N-(1-benzylpiperidin-4-yl)-4-iodobenzamide
    7431
    61W
    CHEMBL4088272
    ZINC000000005862    		 3 C18 H22 N2 O InChI=1S/C18H22N2O/c1-3-1
    0-20-11-4-5-16(13-20)18-1
    2-17(19-21-18)15-8-6-14(2
    )7-9-15/h5-9,12H,3-4,10-1
    1,13H2,1-2H3;
    FOQRKFCLRMMKAT-UHFFFAOYSA-N    		 c2(cc(c1ccc(C)cc1)no2)C3=CCCN(CCC)C3; CC
    CN1CCC=C(C1)c2onc(c2)c3ccc(C)cc3; CCCN1C
    CC=C(C1)c2cc(no2)c3ccc(cc3)C    		 3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole;
    PD144418
    7432
    61X
    CHEMBL593241
    ZINC000044460342    		 3 C23 H16 F3 N O3 S InChI=1S/C23H16F3NO3S/c1-
    31(28,29)18-8-3-7-17(14-1
    8)30-16-6-2-5-15(13-16)19
    -11-12-27-22-20(19)9-4-10
    -21(22)23(24,25)26/h2-14H
    ,1H3;
    DZEKZLIXNYUATR-UHFFFAOYSA-N    		 CS(=O)(=O)c1cccc(c1)Oc2cccc(c2)c3ccnc4c3
    cccc4C(F)(F)F; O=S(=O)(c4cccc(Oc3cccc(c1
    c2cccc(c2ncc1)C(F)(F)F)c3)c4)C; C[S](=O)
    (=O)c1cccc(Oc2cccc(c2)c3ccnc4c3cccc4C(F)
    (F)F)c1    		 4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline
    7433
    61Y
    CHEMBL3813865
    ZINC000116641670    		 1 C16 H15 N7 InChI=1S/C16H15N7/c1-2-11
    -4-14(23-16(17)22-11)13-8
    -19-15-12(13)3-9(5-18-15)
    10-6-20-21-7-10/h3-8H,2H2
    ,1H3,(H,18,19)(H,20,21)(H
    2,17,22,23);
    IVPOFDCEHKLJIL-UHFFFAOYSA-N    		 CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]
    nc4; c3(cnc2ncc(c1nc(N)nc(c1)CC)c2c3)c4c
    nnc4; CCc1cc(nc(n1)N)c2c[nH]c3c2cc(cn3)c
    4c[nH]nc4    		 4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
    7434
    61Z    		 2 C20 H14 Cl N3 O S InChI=1S/C20H14ClN3OS/c21
    -20-22-18(24-9-13-6-7-15(
    25)8-14(13)10-24)17-16(11
    -26-19(17)23-20)12-4-2-1-
    3-5-12/h1-8,11,25H,9-10H2;
    UEFPXXUPWRHSCV-UHFFFAOYSA-N    		 Oc1ccc2CN(Cc2c1)c3nc(Cl)nc4scc(c5ccccc5)
    c34; c1ccc(cc1)c2csc3c2c(nc(n3)Cl)N4Cc5c
    cc(cc5C4)O; Oc1ccc2CN(Cc2c1)c1nc(Cl)nc2s
    cc(c12)c1ccccc1    		 2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-isoindol-5-ol
    7435
    620
    CHEMBL1389441
    ZINC000000359522    		 2 C15 H16 N6 O InChI=1S/C15H16N6O/c16-15
    -18-19-20-21(15)17-10-13-
    7-4-8-14(9-13)22-11-12-5-
    2-1-3-6-12/h1-9,17H,10-11
    H2,(H2,16,18,20);
    XCHYCELRMQJATG-UHFFFAOYSA-N    		 n3nnn(NCc2cc(OCc1ccccc1)ccc2)c3N; Nc1nnn
    n1NCc2cccc(OCc3ccccc3)c2; c1ccc(cc1)COc2
    cccc(c2)CNn3c(nnn3)N    		 N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine
    7436
    621
    ZINC000058627065    		 2 C14 H25 N3 O6 InChI=1S/C14H25N3O6/c1-8(
    2)4-10(12(21)7-19)17-14(2
    3)11(6-18)16-13(22)5-15-9
    (3)20/h8,10-11,18-19H,4-7
    H2,1-3H3,(H,15,20)(H,16,2
    2)(H,17,23)/t10-,11-/m0/s
    1;
    XARLKHLSACMNTN-QWRGUYRKSA-N    		 O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)C
    O; CC(C)C[C@@H](C(=O)CO)NC(=O)[C@H](CO)N
    C(=O)CNC(=O)C; CC(C)C[C@H](NC(=O)[C@H](C
    O)NC(=O)CNC(C)=O)C(=O)CO; CC(C)CC(C(=O)C
    O)NC(=O)C(CO)NC(=O)CNC(=O)C; CC(C)C[CH](
    NC(=O)[CH](CO)NC(=O)CNC(C)=O)C(=O)CO    		 N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide
    7437
    622
    CHEMBL3639728
    ZINC000117429781    		 1 C21 H19 F2 N5 O InChI=1S/C21H19F2N5O/c1-1
    2-5-17-14(9-26-20(17)25-8
    -12)6-13-3-4-18(28-19(13)
    23)24-10-15-7-16(22)11-27
    -21(15)29-2/h3-5,7-9,11H,
    6,10H2,1-2H3,(H,24,28)(H,
    25,26);
    NSMOZFXKTHCPTQ-UHFFFAOYSA-N    		 Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cn
    c4OC)F; COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4n
    cc(C)cc34)c(F)n2; c1(cc2c(nc1)ncc2Cc4c(n
    c(NCc3c(OC)ncc(c3)F)cc4)F)C    		 6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
    7438
    623
    DB04432    		 1 C20 H18 F2 N5 O2 InChI=1S/C20H17F2N5O2/c1-
    10-15(21)19(28-13-6-2-4-1
    1(8-13)17(23)24)27-20(16(
    10)22)29-14-7-3-5-12(9-14
    )18(25)26/h2-9H,1H3,(H3,2
    3,24)(H3,25,26)/p+1;
    ZXIHYCYAQUQHSG-UHFFFAOYSA-O    		 [H]/N=C(/c1cccc(c1)Oc2c(c(c(c([nH+]2)Oc3
    cccc(c3)/C(=N/[H])/N)F)C)F)\N; Fc3c(Oc1c
    c(C(=[N@H])N)ccc1)[nH+]c(Oc2cccc(C(=[N@H
    ])N)c2)c(F)c3C; Cc1c(F)c(Oc2cccc(c2)C(N)
    =N)[nH+]c(Oc3cccc(c3)C(N)=N)c1F; [H]N=C(
    c1cccc(c1)Oc2c(c(c(c([nH+]2)Oc3cccc(c3)C
    (=N[H])N)F)C)F)N    		 3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS(BENZENECARBOXIMIDAMIDE);
    ZK-805623
    7439
    624
    ZINC000039692795    		 1 C24 H28 Cl2 N8 O3 S InChI=1S/C24H28Cl2N8O3S/c
    1-13(2)32-18-11-31-21(14-
    5-6-15(25)16(26)10-14)34(
    23(18)37)12-19(35)33-17(4
    -3-7-30-24(27)28)20(36)22
    -29-8-9-38-22/h5-6,8-11,1
    3,17,32H,3-4,7,12H2,1-2H3
    ,(H,33,35)(H4,27,28,30)/t
    17-/m0/s1;
    LJLKTQRJOBRXIB-KRWDZBQOSA-N    		 CC(C)NC1=CN=C(N(CC(=O)N[C@@H](CCCNC(N)=N
    )C(=O)c2sccn2)C1=O)c3ccc(Cl)c(Cl)c3; [H]
    /N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)C
    N2C(=NC=C(C2=O)NC(C)C)c3ccc(c(c3)Cl)Cl;
    [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=
    NC=C(C2=O)NC(C)C)c3ccc(c(c3)Cl)Cl; CC(C)
    NC1=CN=C(N(CC(=O)N[CH](CCCNC(N)=N)C(=O)c
    2sccn2)C1=O)c3ccc(Cl)c(Cl)c3; O=C(c1nccs
    1)C(NC(=O)CN2C(=NC=C(NC(C)C)C2=O)c3ccc(C
    l)c(Cl)c3)CCCNC(=[N@H])N    		 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDINOPENTAN-2-YL)ACETAMIDE
    7440
    625
    CHEMBL1089137
    ZINC000034642784    		 1 C26 H23 Cl N4 O InChI=1S/C26H23ClN4O/c27-
    23-8-2-1-7-22(23)25-15-14
    -24(31(25)18-20-6-5-9-26(
    29)30-20)19-10-12-21(13-1
    1-19)32-17-4-3-16-28/h1-2
    ,5-15H,3-4,17-18H2,(H2,29
    ,30);
    CERJQPWNRISSQS-UHFFFAOYSA-N    		 Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(OCCCC#
    N)cc4)n1; c1ccc(c(c1)c2ccc(n2Cc3cccc(n3)
    N)c4ccc(cc4)OCCCC#N)Cl    		 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile
    7441
    626
    DB07186
    ZINC000016052328    		 3 C23 H24 N6 O2 S InChI=1S/C23H24N6O2S/c1-2
    7-8-10-28(11-9-27)17-6-4-
    16(5-7-17)23(31)24-22-19-
    14-29(15-20(19)25-26-22)2
    1(30)13-18-3-2-12-32-18/h
    2-7,12,14-15,25H,8-11,13H
    2,1H3,(H,24,26,31);
    TYYNSDQVFIOSFH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(c
    c34)C(=O)Cc5sccc5; O=C(n4cc3nnc(NC(=O)c2
    ccc(N1CCN(C)CC1)cc2)c3c4)Cc5sccc5; CN1CC
    N(CC1)c2ccc(cc2)C(=O)Nc3c4cn(cc4[nH]n3)C
    (=O)Cc5cccs5    		 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
    7442
    627
    CHEMBL402548
    DB11778
    ZINC000006718723    		 10 C26 H30 N6 O3 InChI=1S/C26H30N6O3/c1-30
    -12-14-31(15-13-30)20-10-
    8-19(9-11-20)25(33)27-24-
    21-16-32(17-22(21)28-29-2
    4)26(34)23(35-2)18-6-4-3-
    5-7-18/h3-11,23H,12-17H2,
    1-2H3,(H2,27,28,29,33)/t2
    3-/m1/s1;
    XKFTZKGMDDZMJI-HSZRJFAPSA-N    		 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)
    CN(C4)C(=O)C(c5ccccc5)OC; CN1CCN(CC1)c2c
    cc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)[C@
    @H](c5ccccc5)OC; O=C(n4cc3c(N=N/C3=N/C(=
    O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5
    ; CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(
    cc3)N4CCN(C)CC4)c2C1)c5ccccc5; CO[CH](C(
    =O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)C
    C4)c2C1)c5ccccc5    		 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE;
    Danusertib;
    PHA-739358
    7443
    628
    CHEMBL182260
    DB04607
    ZINC000012504436    		 1 C20 H14 Cl2 N4 O3 S InChI=1S/C20H14Cl2N4O3S/c
    21-15-2-1-3-16(22)19(15)2
    0(27)12-4-9-18-25-17(11-2
    6(18)10-12)24-13-5-7-14(8
    -6-13)30(23,28)29/h1-11,2
    4H,(H2,23,28,29);
    UQAWGIKJINAKIZ-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)C(=O)c2ccc3nc(cn3c2)Nc4cc
    c(cc4)S(=O)(=O)N)Cl; O=S(=O)(N)c1ccc(cc1
    )Nc2nc3ccc(cn3c2)C(=O)c4c(Cl)cccc4Cl; N[
    S](=O)(=O)c1ccc(Nc2cn3cc(ccc3n2)C(=O)c4c
    (Cl)cccc4Cl)cc1    		 4-{[6-(2,6-DICHLOROBENZOYL)IMIDAZO[1,2-A]PYRIDIN-2-YL]AMINO}BENZENESULFONAMIDE;
    PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE
    7444
    629
    CHEMBL1230459
    ZINC000014967090    		 1 C17 H25 N3 O9 InChI=1S/C17H25N3O9/c18-1
    0(5-8-1-3-9(22)4-2-8)15(2
    5)19-12(16(26)27)13-14(24
    )17(28,7-21)11(23)6-20(13
    )29/h1-4,10-14,21-24,28-2
    9H,5-7,18H2,(H,19,25)(H,2
    6,27)/t10-,11-,12-,13-,14
    -,17-/m0/s1;
    YNVYTCBBBGXDHW-NCBDHNCWSA-N    		 c1cc(ccc1C[C@@H](C(=O)N[C@@H]([C@H]2[C@@
    H]([C@@]([C@H](C[N@@]2O)O)(CO)O)O)C(=O)O
    )N)O; O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N
    (O)CC(O)C(O)(C2O)CO; c1cc(ccc1CC(C(=O)NC
    (C2C(C(C(CN2O)O)(CO)O)O)C(=O)O)N)O; N[C@
    @H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2[C@H
    ](O)[C@](O)(CO)[C@@H](O)CN2O)C(O)=O; N[C
    H](Cc1ccc(O)cc1)C(=O)N[CH]([CH]2[CH](O)[
    C](O)(CO)[CH](O)CN2O)C(O)=O    		 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID;
    SB-239629
    7445
    62A
    ZINC000016051750    		 1 C22 H26 N8 O3 S InChI=1S/C22H26N8O3S/c1-1
    3-4-2-5-14(10-13)19-28-11
    -15(23)21(33)30(19)12-17(
    31)29-16(6-3-7-27-22(24)2
    5)18(32)20-26-8-9-34-20/h
    2,4-5,8-11,16H,3,6-7,12,2
    3H2,1H3,(H,29,31)(H4,24,2
    5,27)/t16-/m0/s1;
    WNJLVFWJWNGWKN-INIZCTEOSA-N    		 [H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=
    O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C; Cc1cccc
    (c1)C2=NC=C(N)C(=O)N2CC(=O)N[C@@H](CCCNC
    (N)=N)C(=O)c3sccn3; Cc1cccc(c1)C2=NC=C(N
    )C(=O)N2CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sc
    cn3; [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)C
    N2C(=NC=C(C2=O)N)c3cccc(c3)C; O=C(c1nccs
    1)C(NC(=O)CN2C(=NC=C(N)C2=O)c3cccc(c3)C)
    CCCNC(=[N@H])N    		 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
    7446
    62B
    CHEMBL3291398    		 0 C28 H45 N O5 S InChI=1S/C28H45NO5S/c1-6-
    26(4)14-22(34-23(32)15-35
    -21-8-7-18(29)13-20(21)31
    )27(5)16(2)9-11-28(17(3)2
    5(26)33)12-10-19(30)24(27
    )28/h6,16-18,20-22,24-25,
    31,33H,1,7-15,29H2,2-5H3/
    t16-,17+,18-,20-,21-,22-,
    24+,25+,26-,27+,28+/m1/s1;
    KPVIXBKIJXZQJX-FCEONZPQSA-N    		 C[CH]1CC[C]23CCC(=O)[CH]2[C]1(C)[CH](C[C
    ](C)(C=C)[CH](O)[CH]3C)OC(=O)CS[CH]4CC[C
    H](N)C[CH]4O; C[C@@H]1CC[C@@]23CCC(=O)[C
    @H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](
    O)[C@@H]3C)OC(=O)CS[C@@H]4CC[C@@H](N)C[C
    @H]4O; CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)
    (C)C=C)OC(=O)CSC4CCC(CC4O)N)C; C[C@@H]1C
    C[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@
    ]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CS[C@@H]
    4CC[C@H](C[C@H]4O)N)C; C1(C(C(CC(C3(C)C2
    C(CCC12CCC3C)=O)OC(CSC4CCC(CC4O)N)=O)(C)
    \C=C)O)C    		 Lefamulin
    7447
    62C
    ZINC000205324579    		 2 C15 H17 Cl2 N O6 InChI=1S/C15H17Cl2NO6/c16
    -8-3-1-7(5-9(8)17)2-4-11(
    20)18-12-14(22)13(21)10(6
    -19)24-15(12)23/h1-5,10,1
    2-15,19,21-23H,6H2,(H,18,
    20)/b4-2+/t10-,12-,13-,14
    -,15+/m1/s1;
    ZBHWRKZTEDNOAJ-GJAUZLMESA-N    		 c1cc(c(cc1/C=C/C(=O)N[C@@H]2[C@H]([C@@H]
    ([C@H](O[C@@H]2O)CO)O)O)Cl)Cl; OC[CH]1O[
    CH](O)[CH](NC(=O)C=Cc2ccc(Cl)c(Cl)c2)[CH
    ](O)[CH]1O; c1cc(c(cc1C=CC(=O)NC2C(C(C(O
    C2O)CO)O)O)Cl)Cl; C2(C(CO)OC(C(NC(=O)\C=
    C\c1ccc(c(c1)Cl)Cl)C2O)O)O; OC[C@H]1O[C@
    H](O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[
    C@@H](O)[C@@H]1O    		 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose
    7448
    62D
    ZINC000098208528    		 1 C12 H14 N6 O InChI=1S/C12H14N6O/c1-3-1
    4-12-15-7-5-9-8(16-11(13-
    2)17-9)4-6(7)10(19)18-12/
    h4-5H,3H2,1-2H3,(H2,13,16
    ,17)(H2,14,15,18,19);
    SJNDGKATIKMROA-UHFFFAOYSA-N    		 O=C2c3cc1nc(NC)nc1cc3N=C(NCC)N2; CCNC1=N
    c2cc3[nH]c(NC)nc3cc2C(=O)N1; CCNC1=Nc2cc
    3c(cc2C(=O)N1)nc([nH]3)NC    		 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    7449
    62E
    CHEMBL4527749
    ZINC000584905313    		 1 C26 H28 N8 O S3 InChI=1S/C26H28N8OS3/c1-2
    -33-13-10-17(11-14-33)9-1
    2-27-24(35)29-25-28-19-6-
    5-18(16-22(19)38-25)37-26
    -31-30-23-8-7-20(32-34(23
    )26)21-4-3-15-36-21/h3-8,
    15-17H,2,9-14H2,1H3,(H2,2
    7,28,29,35);
    TYRAWDXLPFZNOP-UHFFFAOYSA-N    		 c3c2c(nc(NC(NCCC1CCN(CC1)CC)=O)s2)ccc3Sc
    5nnc6ccc(c4cccs4)nn56; CCN1CCC(CCNC(=O)N
    c2sc3cc(Sc4nnc5ccc(nn45)c6sccc6)ccc3n2)C
    C1; CCN1CCC(CC1)CCNC(=O)Nc2nc3ccc(cc3s2)
    Sc4nnc5n4nc(cc5)c6cccs6    		 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea
    7450
    62F
    ZINC000263620670    		 2 C33 H45 N9 O20 P2 InChI=1S/C33H45N9O20P2/c1
    -11-3-13-14(4-12(11)2)42(
    32-26(51)24(49)22(47)17(6
    -43)60-32)20-29(38-33(53)
    39-30(20)52)40(13)5-15(44
    )21(46)16(45)7-58-63(54,5
    5)62-64(56,57)59-8-18-23(
    48)25(50)31(61-18)41-10-3
    7-19-27(34)35-9-36-28(19)
    41/h3-4,9-10,15-18,21-26,
    31-32,43-51H,5-8H2,1-2H3,
    (H,54,55)(H,56,57)(H2,34,
    35,36)(H2,38,39,52,53)/t1
    5-,16+,17+,18+,21-,22-,23
    +,24-,25+,26+,31+,32+/m0/
    s1;
    KSCHBBHODWJJRH-MORZIXKLSA-N    		 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45)c6nc(O)nc(O)c6N
    ([C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7
    O)c2cc1C; Cc1cc2c(cc1C)N(c3c(nc(nc3O)O)N
    2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(
    O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c
    5ncnc6N)O)O)O)O)O)[C@H]7[C@@H]([C@H]([C@
    H]([C@H](O7)CO)O)O)O; Cc1cc2c(cc1C)N(c3c
    (nc(nc3O)O)N2CC(C(C(COP(=O)(O)OP(=O)(O)O
    CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)C7C
    (C(C(C(O7)CO)O)O)O; Cc1cc2N(C[CH](O)[CH]
    (O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3
    O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)c6n
    c(O)nc(O)c6N([CH]7O[CH](CO)[CH](O)[CH](O
    )[CH]7O)c2cc1C    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    7451
    62G
    CHEMBL4303404
    DB17129
    ZINC000200480149    		 1 C20 H16 Cl N3 O2 InChI=1S/C20H16ClN3O2/c1-
    11-18-14-4-2-3-5-15(14)19
    (12-6-8-13(21)9-7-12)23-1
    6(10-17(22)25)20(18)26-24
    -11/h2-9,16H,10H2,1H3,(H2
    ,22,25)/t16-/m0/s1;
    GCWIQUVXWZWCLE-INIZCTEOSA-N    		 Cc1noc2[C@H](CC(N)=O)N=C(c3ccc(Cl)cc3)c4
    ccccc4c12; Cc1c-2c(on1)[C@@H](N=C(c3c2cc
    cc3)c4ccc(cc4)Cl)CC(=O)N; Cc1c-2c(on1)C(
    N=C(c3c2cccc3)c4ccc(cc4)Cl)CC(=O)N; Cc1n
    oc2[CH](CC(N)=O)N=C(c3ccc(Cl)cc3)c4ccccc
    4c12; n1c(c2c(o1)C(CC(N)=O)N=C(c3c2cccc3
    )c4ccc(cc4)Cl)C    		 CPI-0610;
    2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
    7452
    62H
    ZINC000000895531    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3(2-5
    )4(6)7/h3H,2,5H2,1H3,(H,6
    ,7)/t3-/m0/s1;
    QCHPKSFMDHPSNR-VKHMYHEASA-N    		 NCC(C(=O)O)C; C[C@@H](CN)C(=O)O; C[CH](C
    N)C(O)=O; CC(CN)C(=O)O; C[C@@H](CN)C(O)=
    O    		 (2S)-3-amino-2-methylpropanoic acid
    7453
    62I
    ZINC000263620266    		 1 C13 H24 N2 O11 S2 InChI=1S/C13H24N2O11S2/c1
    -7(16)24-6-9-10(17)11(18)
    12(19)13(25-9)27(20,21)15
    -4-2-8(3-5-15)26-28(14,22
    )23/h8-13,17-19H,2-6H2,1H
    3,(H2,14,22,23)/t9-,10+,1
    1-,12-,13-/m1/s1;
    BGGOUURSAFNPGN-NZEXEKPDSA-N    		 CC(=O)OC[C@H]1O[C@@H]([C@H](O)[C@H](O)[C
    @H]1O)[S](=O)(=O)N2CC[C@@H](CC2)O[S](N)(
    =O)=O; C1(C(O)C(O)C(C(COC(=O)C)O1)O)S(=O
    )(=O)N2CCC(CC2)OS(=O)(=O)N; CC(=O)OC[CH]
    1O[CH]([CH](O)[CH](O)[CH]1O)[S](=O)(=O)N
    2CC[CH](CC2)O[S](N)(=O)=O; CC(=O)OCC1C(C
    (C(C(O1)S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N)O
    )O)O; CC(=O)OC[C@@H]1[C@@H]([C@H]([C@H](
    [C@H](O1)S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N)
    O)O)O    		 (6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol
    7454
    62J    		 2 C20 H25 N O2 S InChI=1S/C20H25NO2S/c1-23
    -20(22)17-7-5-15(6-8-17)1
    2-21-13-16-3-2-4-18(11-16
    )19-9-10-24-14-19/h2-4,9-
    11,14-15,17,21H,5-8,12-13
    H2,1H3/t15-,17+;
    YJJNZSNCUYMDTL-WOVMCDHWSA-N    		 COC(=O)C1CCC(CC1)CNCc2cccc(c2)c3ccsc3; C
    OC(=O)[CH]1CC[CH](CC1)CNCc2cccc(c2)c3csc
    c3; C1C(C(=O)OC)CCC(C1)CNCc3cc(c2ccsc2)c
    cc3; COC(=O)[C@H]1CC[C@H](CC1)CNCc2cccc(
    c2)c3cscc3    		 methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate
    7455
    62K
    ZINC000087612868    		 1 C19 H20 N4 O5 S InChI=1S/C19H20N4O5S/c1-1
    1(2)10-28-19(25)12-3-8-16
    -15(9-12)17(18(24)21-16)2
    3-22-13-4-6-14(7-5-13)29(
    20,26)27/h3-9,11,22H,10H2
    ,1-2H3,(H2,20,26,27)(H,21
    ,23,24);
    JQMQQPJLUPJHES-UHFFFAOYSA-N    		 CC(C)COC(=O)c1ccc2c(c1)C(=NNc3ccc(cc3)S(
    =O)(=O)N)C(=O)N2; CC(C)COC(=O)c1ccc2NC(=
    O)C(=NNc3ccc(cc3)[S](N)(=O)=O)c2c1; CC(C
    )COC(=O)c1ccc2c(c1)/C(=N/Nc3ccc(cc3)S(=O
    )(=O)N)/C(=O)N2; O=S(=O)(N)c1ccc(cc1)N/N
    =C3/c2cc(ccc2NC3=O)C(=O)OCC(C)C; CC(C)CO
    C(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)[S](N)
    (=O)=O)c2c1    		 2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylate
    7456
    62L
    ZINC000584905151    		 1 C16 H17 N O4 S InChI=1S/C16H17NO4S/c1-10
    -7-8-12(16(18)19)13(9-10)
    17-15-11(2)5-4-6-14(15)22
    (3,20)21/h4-9,17H,1-3H3,(
    H,18,19);
    ATXRRHMCJFBFND-UHFFFAOYSA-N    		 Cc1ccc(C(O)=O)c(Nc2c(C)cccc2[S](C)(=O)=O
    )c1; Cc1ccc(c(c1)Nc2c(cccc2S(=O)(=O)C)C)
    C(=O)O; c2ccc(C)c(Nc1c(C(O)=O)ccc(c1)C)c
    2S(=O)(=O)C    		 4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid
    7457
    62M
    ZINC000118597501    		 1 C20 H21 N3 O3 InChI=1S/C20H21N3O3/c1-12
    -3-2-4-13(7-12)8-17-15-9-
    16(19(25)10-18(15)22-21-1
    7)20(26)23-6-5-14(24)11-2
    3/h2-4,7,9-10,14,24-25H,5
    -6,8,11H2,1H3,(H,21,22)/t
    14-/m0/s1;
    MTAMTSBOGRBXGX-AWEZNQCLSA-N    		 Cc1cccc(Cc2n[nH]c3cc(O)c(cc23)C(=O)N4CC[
    CH](O)C4)c1; C1(CCN(C1)C(c4cc3c(Cc2cc(cc
    c2)C)nnc3cc4O)=O)O; Cc1cccc(c1)Cc2c3cc(c
    (cc3[nH]n2)O)C(=O)N4CCC(C4)O; Cc1cccc(Cc
    2n[nH]c3cc(O)c(cc23)C(=O)N4CC[C@H](O)C4)
    c1; Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=
    O)N4CC[C@@H](C4)O    		 [6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone
    7458
    62N
    CHEMBL3322302
    ZINC000095920736    		 1 C15 H17 F3 N2 O7 InChI=1S/C15H17F3N2O7/c16
    -15(17,18)7-3-1-6(2-4-7)1
    2(25)19-14(26)20-13-11(24
    )10(23)9(22)8(5-21)27-13/
    h1-4,8-11,13,21-24H,5H2,(
    H2,19,20,25,26)/t8-,9-,10
    +,11-,13-/m1/s1;
    YLSASLPOLFYUDU-BZNQNGANSA-N    		 c1cc(ccc1C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O
    )O)C(F)(F)F; OC[CH]1O[CH](NC(=O)NC(=O)c2
    ccc(cc2)C(F)(F)F)[CH](O)[CH](O)[CH]1O; O
    =C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)
    C(F)(F)F; OC[C@H]1O[C@@H](NC(=O)NC(=O)c2
    ccc(cc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]
    1O; c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C
    @H]([C@@H]([C@H](O2)CO)O)O)O)C(F)(F)F    		 N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine
    7459
    62O
    CHEMBL3815097    		 1 C11 H10 N4 O InChI=1S/C11H10N4O/c1-16-
    7-2-3-8-10(6-7)14-11(13-8
    )9-4-5-12-15-9/h2-6H,1H3,
    (H,12,15)(H,13,14);
    KSQSJEOPBMYGOB-UHFFFAOYSA-N    		 COc1ccc2nc([nH]c2c1)c3[nH]ncc3; c12c(ccc
    (OC)c1)nc(n2)c3ccnn3; COc1ccc2c(c1)[nH]c
    (n2)c3ccn[nH]3    		 6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole
    7460
    62P
    CHEMBL240725
    DB07187    		 2 C13 H9 Cl N2 O4 S InChI=1S/C13H9ClN2O4S/c1-
    7-9-6-8(14)2-3-10(9)20-13
    (7)21(18,19)12-5-4-11(17)
    15-16-12/h2-6H,1H3,(H,15,
    17);
    FXFPQPNUMWQRAO-UHFFFAOYSA-N    		 Cc1c2cc(Cl)ccc2oc1[S](=O)(=O)C3=NNC(=O)C
    =C3; Cc1c2cc(ccc2oc1S(=O)(=O)C3=NNC(=O)C
    =C3)Cl; O=C1C=CC(=NN1)S(=O)(=O)c3oc2ccc(
    Cl)cc2c3C    		 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE
    7461
    62Q
    ZINC000165310384    		 3 C35 H38 F6 N4 O5 InChI=1S/C35H38F6N4O5/c1-
    2-6-30-33(50-25-11-9-24(1
    0-12-25)34(36,37)38,14-5-
    16-45(30)31(47)26-23-42-1
    5-13-27(26)35(39,40)41)32
    (48)44-19-17-43(18-20-44)
    28-7-3-4-8-29(28)49-22-21
    -46/h3-4,7-13,15,23,30,46
    H,2,5-6,14,16-22H2,1H3/t3
    0-,33+/m1/s1;
    YHNPRKVZFODOHZ-NDKRRWIDSA-N    		 CCC[C@H]1N(CCC[C@@]1(Oc2ccc(cc2)C(F)(F)F
    )C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cncc
    c5C(F)(F)F; FC(F)(F)c5ccc(OC1(CCCN(C1CCC
    )C(=O)c2c(ccnc2)C(F)(F)F)C(N4CCN(c3c(ccc
    c3)OCCO)CC4)=O)cc5; CCCC1C(CCCN1C(=O)c2c
    nccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OC
    CO)Oc5ccc(cc5)C(F)(F)F; CCC[C@@H]1[C@@](
    CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(C
    C3)c4ccccc4OCCO)Oc5ccc(cc5)C(F)(F)F; CCC
    [CH]1N(CCC[C]1(Oc2ccc(cc2)C(F)(F)F)C(=O)
    N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)
    (F)F    		 {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
    7462
    62R
    CHEMBL3805372
    ZINC000165276982    		 3 C35 H38 F6 N4 O6 S InChI=1S/C35H38F6N4O6S/c1
    -2-7-28-33(51-23-20-29(52
    -22-23)35(39,40)41,12-6-1
    4-45(28)31(48)24-21-42-13
    -11-25(24)34(36,37)38)32(
    49)44-17-15-43(16-18-44)2
    6-8-3-4-9-27(26)50-19-5-1
    0-30(46)47/h3-4,8-9,11,13
    ,20-22,28H,2,5-7,10,12,14
    -19H2,1H3,(H,46,47)/t28-,
    33+/m1/s1;
    NWHQFQGJSWFQRZ-YDYNHKSESA-N    		 CCCC1C(CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)
    N3CCN(CC3)c4ccccc4OCCCC(=O)O)Oc5cc(sc5)C
    (F)(F)F; CCC[C@@H]1[C@@](CCCN1C(=O)c2cnc
    cc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCC
    C(=O)O)Oc5cc(sc5)C(F)(F)F; CCC[C@H]1N(CC
    C[C@@]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC
    3)c4ccccc4OCCCC(O)=O)C(=O)c5cnccc5C(F)(F
    )F; CCC[CH]1N(CCC[C]1(Oc2csc(c2)C(F)(F)F
    )C(=O)N3CCN(CC3)c4ccccc4OCCCC(O)=O)C(=O)
    c5cnccc5C(F)(F)F; c1(ccccc1N5CCN(C(=O)C3
    (CCCN(C(=O)c2c(ccnc2)C(F)(F)F)C3CCC)Oc4c
    sc(C(F)(F)F)c4)CC5)OCCCC(=O)O    		 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid
    7463
    62S
    CHEMBL4077855    		 2 C31 H35 N4 O6 P InChI=1S/C31H35N4O6P/c32-
    29(16-15-21-9-3-1-4-10-21
    )42(39,40)20-23(18-24-19-
    26(35-41-24)25-13-7-8-14-
    28(25)36)31(38)34-27(30(3
    3)37)17-22-11-5-2-6-12-22
    /h1-14,19,23,27,29,36H,15
    -18,20,32H2,(H2,33,37)(H,
    34,38)(H,39,40)/t23-,27+,
    29-/m1/s1;
    GSWUIYHGTPVQDP-FNHKZSGOSA-N    		 c1ccc(cc1)CCC(N)P(=O)(CC(Cc2cc(no2)c3ccc
    cc3O)C(=O)NC(Cc4ccccc4)C(=O)N)O; c1ccc(c
    c1)CC[C@H](N)P(=O)(C[C@@H](Cc2cc(no2)c3c
    cccc3O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N)O;
    N[CH](CCc1ccccc1)[P](O)(=O)C[CH](Cc2onc(
    c2)c3ccccc3O)C(=O)N[CH](Cc4ccccc4)C(N)=O
    ; N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](C
    c2onc(c2)c3ccccc3O)C(=O)N[C@@H](Cc4ccccc
    4)C(N)=O    		 [(2~{S})-3-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
    7464
    62T
    CHEMBL3805963
    ZINC000165474760    		 3 C33 H36 F6 N4 O5 S InChI=1S/C33H36F6N4O5S/c1
    -2-6-27-31(48-22-19-28(49
    -21-22)33(37,38)39,10-5-1
    2-43(27)29(45)23-20-40-11
    -9-24(23)32(34,35)36)30(4
    6)42-15-13-41(14-16-42)25
    -7-3-4-8-26(25)47-18-17-4
    4/h3-4,7-9,11,19-21,27,44
    H,2,5-6,10,12-18H2,1H3/t2
    7-,31+/m1/s1;
    KEKDAGVCTZPOAA-JOMNFKBKSA-N    		 CCC[C@H]1N(CCC[C@@]1(Oc2csc(c2)C(F)(F)F)
    C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc
    5C(F)(F)F; CCC[CH]1N(CCC[C]1(Oc2csc(c2)C
    (F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O
    )c5cnccc5C(F)(F)F; C1(CCCN(C1CCC)C(=O)c2
    c(C(F)(F)F)ccnc2)(Oc3cc(C(F)(F)F)sc3)C(N
    4CCN(CC4)c5ccccc5OCCO)=O; CCCC1C(CCCN1C(
    =O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4cc
    ccc4OCCO)Oc5cc(sc5)C(F)(F)F; CCC[C@@H]1[
    C@@](CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3
    CCN(CC3)c4ccccc4OCCO)Oc5cc(sc5)C(F)(F)F    		 {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone
    7465
    62U    		 1 C33 H42 N2 O10 InChI=1S/C33H42N2O10/c1-1
    7-14-21-28(37)26(25(22-12
    -9-13-44-22)29(38)31(21)4
    3-7)35-32(39)18(2)10-8-11
    -23(41-5)30(45-33(34)40)2
    0(4)16-19(3)27(36)24(15-1
    7)42-6/h9,12-13,17,23-24,
    27,30,36H,2-4,8,10-11,14-
    16H2,1,5-7H3,(H2,34,40)(H
    ,35,39)/t17-,23+,24+,27-,
    30-/m1/s1;
    XMEICFYRKVBCNU-HRCSNGDCSA-N    		 C[C@H]1C[C@@H]([C@@H](C(C=C([C@H]([C@H](
    C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c
    3ccco3)C)OC)OC(=O)N)C)C)O)OC; CO[C@H]1C[
    C@H](C)CC2=C(OC)C(=O)C(=C(NC(=O)C(=C/C=C
    /[C@H](OC)[C@H](OC(N)=O)C(=C/[C@@H](C)[C
    @H]1O)/C)/C)C2=O)c3occc3; O=C2C3=C(OC)C(
    =O)C(c1occc1)=C2NC(=O)\C(=C)CCCC(OC)C(OC
    (=O)N)\C(=C)C\C(=C)C(O)C(OC)CC(C)C3; CO[
    CH]1C[CH](C)CC2=C(OC)C(=O)C(=C(NC(=O)C(=
    CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]
    1O)C)C)C2=O)c3occc3; CC1CC(C(C(C=C(C(C(C
    =CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3
    ccco3)C)OC)OC(=O)N)C)C)O)OC    		 (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carbamate
    7466
    62V
    CHEMBL5281776
    ZINC000146408371    		 1 C18 H13 Cl N2 O InChI=1S/C18H13ClN2O/c1-1
    1-17-14-4-2-3-5-15(14)18(
    20-10-16(17)22-21-11)12-6
    -8-13(19)9-7-12/h2-9H,10H
    2,1H3;
    LVBAGZIAQBWUJP-UHFFFAOYSA-N    		 Cc1c-2c(on1)CN=C(c3c2cccc3)c4ccc(cc4)Cl;
    Cc1noc2CN=C(c3ccc(Cl)cc3)c4ccccc4c12; c
    1c(ccc(c1)Cl)C=2c4c(c3c(CN=2)onc3C)cccc4    		 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
    7467
    62W
    CHEMBL3188639
    ZINC000013545678    		 1 C6 H14 O6 InChI=1S/C6H14O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3-12
    H,1-2H2/t3-,4+,5-,6-/m0/s
    1;
    FBPFZTCFMRRESA-FSIIMWSLSA-N    		 OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO; C
    ([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)O;
    OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OCC(O)
    C(O)C(O)C(CO)O; C(C(C(C(C(CO)O)O)O)O)O    		 L-glucitol;
    L-sorbitol;
    D-gulitol
    7468
    62X
    ZINC000584905214    		 1 C19 H32 N8 O5 InChI=1S/C19H32N8O5/c1-25
    (2)5-3-6-26(7-4-11(20)19(
    30)31)8-12-14(28)15(29)18
    (32-12)27-10-24-13-16(21)
    22-9-23-17(13)27/h9-12,14
    -15,18,28-29H,3-8,20H2,1-
    2H3,(H,30,31)(H2,21,22,23
    )/t11-,12+,14+,15+,18+/m0
    /s1;
    FYXRZDCUJHGULY-URQYDQELSA-N    		 CN(C)CCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CN(C
    )CCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)O; CN(C)CCCN(CC[C@@H](C(=O)O)N)C
    [C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncn
    c3N)O)O; CN(C)CCCN(CC[CH](N)C(O)=O)C[CH]
    1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; C
    (N(C)C)CCN(CCC(C(O)=O)N)CC1C(O)C(C(O1)n2
    cnc3c2ncnc3N)O    		 5'-{[(3S)-3-amino-3-carboxypropyl][3-(dimethylamino)propyl]amino}-5'-deoxyadenosine
    7469
    62Y
    ZINC000231374269    		 2 C12 H10 Br O3 P InChI=1S/C12H10BrO3P/c13-
    10-5-4-6-11(9-10)16-17(14
    ,15)12-7-2-1-3-8-12/h1-9H
    ,(H,14,15);
    WLHHOMQLKFZCAO-UHFFFAOYSA-N    		 c1ccc(cc1)P(=O)(O)Oc2cccc(c2)Br; O[P](=O
    )(Oc1cccc(Br)c1)c2ccccc2; Brc2cc(OP(=O)(
    O)c1ccccc1)ccc2    		 3-bromophenyl hydrogen (S)-phenylphosphonate
    7470
    630
    ZINC000263620727    		 1 C19 H24 Cl N7 O3 InChI=1S/C19H24ClN7O3/c1-
    4-15(28)27-7-11(14(9-27)2
    9-3)10-30-18-16-13(20)6-2
    1-17(16)24-19(25-18)23-12
    -5-22-26(2)8-12/h5-6,8,11
    ,14H,4,7,9-10H2,1-3H3,(H2
    ,21,23,24,25)/t11-,14+/m1
    /s1;
    LYWNQEMCSWYHEM-RISCZKNCSA-N    		 CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc4[n
    H]cc(Cl)c24)[C@H](C1)OC; CCC(=O)N1C[CH](
    COc2nc(Nc3cnn(C)c3)nc4[nH]cc(Cl)c24)[CH]
    (C1)OC; CCC(=O)N1CC(C(C1)OC)COc2c3c(c[nH
    ]c3nc(n2)Nc4cnn(c4)C)Cl; N(c1cn(nc1)C)c3
    nc(OCC2C(CN(C(CC)=O)C2)OC)c4c(n3)ncc4Cl;
    CCC(=O)N1C[C@@H]([C@H](C1)OC)COc2c3c(c[
    nH]c3nc(n2)Nc4cnn(c4)C)Cl    		 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one;
    Bound form of PF-06459988;
    1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one
    7471
    631
    CHEMBL3353348
    ZINC000098208532    		 1 C29 H28 N4 O2 InChI=1S/C29H28N4O2/c1-33
    (2)17-19-6-4-18(5-7-19)8-
    12-25-22-11-9-20(14-27(22
    )32-31-25)24-16-29(24)23-
    15-21(35-3)10-13-26(23)30
    -28(29)34/h4-15,24H,16-17
    H2,1-3H3,(H,30,34)(H,31,3
    2)/b12-8+/t24-,29-/m0/s1;
    DKVKUPRCFKTRIY-IRIFPNPLSA-N    		 CN(C)Cc1ccc(cc1)/C=C/c2c3ccc(cc3n[nH]2)[
    C@@H]4C[C@]45c6cc(ccc6NC5=O)OC; O=C2Nc1c
    cc(OC)cc1C26CC6c4ccc5c(\C=C\c3ccc(cc3)CN
    (C)C)nnc5c4; COc1ccc2NC(=O)[C@@]3(C[C@H]
    3c4ccc5c([nH]nc5c4)/C=C/c6ccc(CN(C)C)cc6
    )c2c1; COc1ccc2NC(=O)[C]3(C[CH]3c4ccc5c(
    [nH]nc5c4)C=Cc6ccc(CN(C)C)cc6)c2c1; CN(C
    )Cc1ccc(cc1)C=Cc2c3ccc(cc3n[nH]2)C4CC45c
    6cc(ccc6NC5=O)OC    		 (1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
    7472
    632
    ZINC000058651035    		 1 C23 H28 N8 O3 S2 InChI=1S/C23H28N8O3S2/c1-
    35-23-29-13-17(28-12-15-6
    -3-2-4-7-15)21(34)31(23)1
    4-18(32)30-16(8-5-9-27-22
    (24)25)19(33)20-26-10-11-
    36-20/h2-4,6-7,10-11,13,1
    6,28H,5,8-9,12,14H2,1H3,(
    H,30,32)(H4,24,25,27)/t16
    -/m0/s1;
    NSVPIISNZVMCCY-INIZCTEOSA-N    		 [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=
    O)C(=CN=C2SC)NCc3ccccc3; [H]/N=C(/N)\NCC
    C[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN
    =C2SC)NCc3ccccc3; CSC1=NC=C(NCc2ccccc2)C
    (=O)N1CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn
    3; CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[C
    @@H](CCCNC(N)=N)C(=O)c3sccn3; O=C(c1nccs
    1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)
    CCCNC(=[N@H])N    		 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
    7473
    633
    ZINC000263620635    		 1 C26 H29 N7 O2 InChI=1S/C26H29N7O2/c1-3-
    23(34)28-19-5-4-6-21(17-1
    9)35-25-22-11-12-27-24(22
    )30-26(31-25)29-18-7-9-20
    (10-8-18)33-15-13-32(2)14
    -16-33/h4-12,17H,3,13-16H
    2,1-2H3,(H,28,34)(H2,27,2
    9,30,31);
    JZXKYJJXGSXWTQ-UHFFFAOYSA-N    		 c12c(nc(nc1ncc2)Nc4ccc(N3CCN(CC3)C)cc4)O
    c5cc(NC(CC)=O)ccc5; CCC(=O)Nc1cccc(c1)Oc
    2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C;
    CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C
    )CC4)nc5[nH]ccc25)c1    		 N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide;
    Bound form of N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
    7474
    634
    ZINC000263621311    		 1 C19 H19 N7 O2 InChI=1S/C19H19N7O2/c1-3-
    16(27)22-12-5-4-6-14(9-12
    )28-18-15-7-8-20-17(15)24
    -19(25-18)23-13-10-21-26(
    2)11-13/h4-11H,3H2,1-2H3,
    (H,22,27)(H2,20,23,24,25);
    YWNHZBNRKJYHTR-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4
    cnn(c4)C; CCC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)
    c3)nc4[nH]ccc24)c1; c23c(nc(Nc1cn(C)nc1)
    nc2ncc3)Oc4cc(NC(CC)=O)ccc4    		 N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide;
    Bound form of N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide
    7475
    635
    CHEMBL589766
    ZINC000044460365    		 1 C32 H38 F N3 O5 InChI=1S/C32H38FN3O5/c1-2
    1(2)41-31(38)26-19-36(20-
    32(3,4)28-25-11-8-23(33)1
    8-27(25)34-29(26)28)30(37
    )22-6-9-24(10-7-22)40-15-
    5-12-35-13-16-39-17-14-35
    /h6-11,18-19,21,34H,5,12-
    17,20H2,1-4H3;
    PIVQVFFIZHFKHL-UHFFFAOYSA-N    		 CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2ccc(c3)F
    )(C)C)C(=O)c4ccc(cc4)OCCCN5CCOCC5; CC(C)
    OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3cc(F)ccc23
    )C(=O)c4ccc(OCCCN5CCOCC5)cc4    		 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
    7476
    636
    CHEMBL4516463
    ZINC000034461226    		 2 C16 H15 N O4 InChI=1S/C16H15NO4/c1-9-6
    -7-11(15(18)19)13(8-9)17-
    14-10(2)4-3-5-12(14)16(20
    )21/h3-8,17H,1-2H3,(H,18,
    19)(H,20,21);
    AQDGEUMMMQRBPR-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Nc2c(cccc2C(=O)O)C)C(=O)O; C
    c1ccc(C(O)=O)c(Nc2c(C)cccc2C(O)=O)c1; O=
    C(O)c2c(Nc1c(cccc1C(=O)O)C)cc(cc2)C    		 2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic acid
    7477
    637
    ZINC000064746514    		 1 C26 H24 F N5 O6 InChI=1S/C26H24FN5O6/c1-1
    3-20-24(30-11-29-13)32(12
    -31-20)26-23(36)22(35)19(
    38-26)3-2-8-28-25(37)17-9
    -15(10-18(33)21(17)34)14-
    4-6-16(27)7-5-14/h2-7,9-1
    2,19,22-23,26,33-36H,8H2,
    1H3,(H,28,37)/b3-2+/t19-,
    22-,23-,26-/m1/s1;
    HPSAAEAALHAMSZ-ORAYEHMWSA-N    		 Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C
    5OC(n4cnc3c(ncnc34)C)C(O)C5O; Cc1c2c(ncn
    1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O
    )O)c5ccc(cc5)F)O)O; Cc1c2c(ncn1)n(cn2)[C
    @H]3[C@@H]([C@@H]([C@H](O3)/C=C/CNC(=O)c
    4cc(cc(c4O)O)c5ccc(cc5)F)O)O; Cc1ncnc2n(
    cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(
    O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O; Cc1n
    cnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc
    (O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O    		 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
    7478
    638    		 0 C41 H38 N6 O5 S2 InChI=1/C41H38N6O5S2/c48-
    35-33(23-27-9-3-1-4-10-27
    )46(25-29-13-7-15-31(21-2
    9)37(50)44-39-42-17-19-53
    -39)41(52)47(34(36(35)49)
    24-28-11-5-2-6-12-28)26-3
    0-14-8-16-32(22-30)38(51)
    45-40-43-18-20-54-40/h1-2
    2,33-36,48-49H,23-26H2,(H
    ,42,44,50)(H,43,45,51)/t3
    3-,34-,35+,36+/m1/s1/f/h4
    4-45H;
    JDALSSGOBMTZEP-SYGFXVHJDY    		 c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C
    (=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc
    7ccccc7)O)O; c1ccc(cc1)C[C@@H]2[C@@H]([C
    @H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nc
    cs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O
    )O; O=C(c1cccc(c1)CN5C(=O)N(Cc3cc(C(=O)N
    c2nccs2)ccc3)C(Cc4ccccc4)C(O)C(O)C5Cc6cc
    ccc6)Nc7nccs7; O[C@@H]1[C@@H](O)[C@@H](C
    c2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O
    )N(Cc5cccc(c5)C(=O)Nc6sccn6)[C@@H]1Cc7cc
    ccc7; O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3c
    ccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C
    (=O)Nc6sccn6)[CH]1Cc7ccccc7    		 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE];
    XV638
    7479
    639
    CHEMBL3622392
    ZINC000263620664    		 1 C23 H17 N7 InChI=1S/C23H17N7/c1-14-9
    -18-10-17(12-25)5-8-20(18
    )15(2)21(14)29-23-27-13-2
    6-22(30-23)28-19-6-3-16(1
    1-24)4-7-19/h3-10,13H,1-2
    H3,(H2,26,27,28,29,30);
    KPKGAKOSWKZAAI-UHFFFAOYSA-N    		 Cc1cc2cc(ccc2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C
    #N)C)C#N; c1(ccc(cc1)C#N)Nc4ncnc(Nc3c(c2
    c(cc(cc2)C#N)cc3C)C)n4; Cc1cc2cc(ccc2c(C
    )c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N    		 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile
    7480
    63A
    ZINC000263620314    		 1 C19 H22 F3 N7 O2 InChI=1S/C19H22F3N7O2/c1-
    3-15(30)29-7-11(14(9-29)1
    9(20,21)22)10-31-17-13-4-
    5-23-16(13)26-18(27-17)25
    -12-6-24-28(2)8-12/h4-6,8
    ,11,14H,3,7,9-10H2,1-2H3,
    (H2,23,25,26,27)/t11-,14+
    /m1/s1;
    CKVDMJWQTVJZKC-RISCZKNCSA-N    		 CCC(=O)N1CC(C(C1)C(F)(F)F)COc2c3cc[nH]c3
    nc(n2)Nc4cnn(c4)C; CCC(=O)N1C[C@H](COc2n
    c(Nc3cnn(C)c3)nc4[nH]ccc24)[C@H](C1)C(F)
    (F)F; CCC(=O)N1C[CH](COc2nc(Nc3cnn(C)c3)
    nc4[nH]ccc24)[CH](C1)C(F)(F)F; N1(C(=O)C
    C)CC(C(F)(F)F)C(C1)COc2c4c(nc(n2)Nc3cn(n
    c3)C)ncc4; CCC(=O)N1C[C@@H]([C@H](C1)C(F
    )(F)F)COc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C    		 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrr olidin-1-yl]propan-1-one;
    Bound form of 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrro lidin-1-yl]prop-2-en-1-one
    7481
    63B
    CHEMBL4453878
    ZINC000221333125    		 2 C20 H14 F N7 O2 S InChI=1S/C20H14FN7O2S/c1-
    30-20(29)24-18-22-15-7-6-
    13(10-16(15)23-18)31-19-2
    6-25-17-9-8-14(27-28(17)1
    9)11-2-4-12(21)5-3-11/h2-
    10H,1H3,(H2,22,23,24,29);
    GXKYDDNYCCSFKJ-UHFFFAOYSA-N    		 n23c(ccc(c1ccc(F)cc1)n2)nnc3Sc4ccc5c(c4)
    nc(n5)NC(OC)=O; COC(=O)Nc1[nH]c2cc(ccc2n
    1)Sc3nnc4n3nc(cc4)c5ccc(cc5)F; COC(=O)Nc
    1[nH]c2cc(Sc3nnc4ccc(nn34)c5ccc(F)cc5)cc
    c2n1    		 methyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1H-benzimidazol-2-yl)carbamate
    7482
    63C
    ZINC000014210916    		 1 C26 H25 Cl F N5 O4 InChI=1S/C26H25ClFN5O4/c1
    -29-23(34)15-32-13-19(25(
    36)30-17-7-5-16(27)6-8-17
    )20(14-32)26(37)31-22-10-
    9-18(12-21(22)28)33-11-3-
    2-4-24(33)35/h2-12,19-20H
    ,13-15H2,1H3,(H,29,34)(H,
    30,36)(H,31,37)/t19-,20-/
    m0/s1;
    DXHIEYAKKGEXDY-PMACEKPBSA-N    		 CNC(=O)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(c
    c2F)N3C=CC=CC3=O)C(=O)Nc4ccc(cc4)Cl; CNC
    (=O)CN1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3
    C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4; CNC(=O)CN
    1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=C
    C=CC3=O)C(=O)Nc4ccc(Cl)cc4; CNC(=O)CN1CC
    (C(C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O
    )Nc4ccc(cc4)Cl; O=C(NC)CN4CC(C(=O)Nc1ccc
    (Cl)cc1)C(C(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)
    C4    		 (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
    7483
    63D
    ZINC000584905341    		 8 C24 H32 Cl N O7 S InChI=1S/C24H32ClNO7S/c1-
    2-3-4-5-6-7-8-9-10-32-19-
    12-17(11-18(27)13-19)16-3
    3-22-15-21(25)23(34(26,30
    )31)14-20(22)24(28)29/h11
    -15,27H,2-10,16H2,1H3,(H,
    28,29)(H2,26,30,31);
    ZGUBWBVFSMKCHM-UHFFFAOYSA-N    		 O=C(c1cc(S(=O)(=O)N)c(Cl)cc1OCc2cc(O)cc(
    c2)OCCCCCCCCCC)O; CCCCCCCCCCOc1cc(O)cc(C
    Oc2cc(Cl)c(cc2C(O)=O)[S](N)(=O)=O)c1; CC
    CCCCCCCCOc1cc(cc(c1)O)COc2cc(c(cc2C(=O)O
    )S(=O)(=O)N)Cl    		 4-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfamoylbenzoic acid
    7484
    63E
    CHEMBL3814340
    ZINC000043202108    		 1 C15 H17 N5 InChI=1S/C15H17N5/c1-2-3-
    5-10-8-13(20-15(16)19-10)
    12-9-18-14-11(12)6-4-7-17
    -14/h4,6-9H,2-3,5H2,1H3,(
    H,17,18)(H2,16,19,20);
    JPZHGBZYRNZXPJ-UHFFFAOYSA-N    		 CCCCc1cc(nc(N)n1)c2c[nH]c3ncccc23; c3cnc
    1c(c(cn1)c2nc(N)nc(c2)CCCC)c3; CCCCc1cc(
    nc(n1)N)c2c[nH]c3c2cccn3    		 4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
    7485
    63F
    CHEMBL1738751
    ZINC000072133965    		 3 C28 H26 F6 N6 O6 S InChI=1S/C28H26F6N6O6S/c2
    9-27(30,31)45-19-5-1-17(2
    -6-19)15-35-26(42)23-16-3
    9(24-12-11-22(37-38-24)25
    (41)36-18-3-4-18)13-14-40
    (23)47(43,44)21-9-7-20(8-
    10-21)46-28(32,33)34/h1-2
    ,5-12,18,23H,3-4,13-16H2,
    (H,35,42)(H,36,41)/t23-/m
    1/s1;
    JCQJKQDMSHSQRB-HSZRJFAPSA-N    		 O=S(=O)(c1ccc(OC(F)(F)F)cc1)N5C(C(=O)NCc
    2ccc(OC(F)(F)F)cc2)CN(c4nnc(C(=O)NC3CC3)
    cc4)CC5; FC(F)(F)Oc1ccc(CNC(=O)[CH]2CN(C
    CN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(
    nn4)C(=O)NC5CC5)cc1; c1cc(ccc1CNC(=O)[C@
    H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c
    4ccc(nn4)C(=O)NC5CC5)OC(F)(F)F; FC(F)(F)
    Oc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3
    ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)
    cc1; c1cc(ccc1CNC(=O)C2CN(CCN2S(=O)(=O)c
    3ccc(cc3)OC(F)(F)F)c4ccc(nn4)C(=O)NC5CC5
    )OC(F)(F)F    		 N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
    7486
    63G
    ZINC000058650240    		 0 C13 H18 N5 O8 P InChI=1S/C13H18N5O8P/c19-
    6-3-9(26-7(6)4-25-27(22,2
    3)24)18-5-14-10-11(18)16-
    13-15-8(20)1-2-17(13)12(1
    0)21/h5-9,19-20H,1-4H2,(H
    ,15,16)(H2,22,23,24)/t6-,
    7+,8-,9+/m0/s1;
    KALRENSTRPIBON-UYXSQOIJSA-N    		 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(
    O)O)O)N=C4N[C@H](CCN4C2=O)O; O=C2c3ncn(c
    3N=C1NC(O)CCN12)C4OC(C(O)C4)COP(=O)(O)O;
    c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4NC
    (CCN4C2=O)O; O[CH]1CCN2C(=O)c3ncn([CH]4C
    [CH](O)[CH](CO[P](O)(O)=O)O4)c3N=C2N1; O
    [C@H]1CCN2C(=O)c3ncn([C@H]4C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O4)c3N=C2N1    		 (6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
    7487
    63H
    ZINC000058650243    		 0 C13 H18 N5 O8 P InChI=1S/C13H18N5O8P/c19-
    6-3-9(26-7(6)4-25-27(22,2
    3)24)18-5-14-10-11(18)16-
    13-15-8(20)1-2-17(13)12(1
    0)21/h5-9,19-20H,1-4H2,(H
    ,15,16)(H2,22,23,24)/t6-,
    7+,8+,9+/m0/s1;
    KALRENSTRPIBON-JQCXWYLXSA-N    		 O[C@@H]1CCN2C(=O)c3ncn([C@H]4C[C@H](O)[C
    @@H](CO[P](O)(O)=O)O4)c3N=C2N1; O=C2c3nc
    n(c3N=C1NC(O)CCN12)C4OC(C(O)C4)COP(=O)(O
    )O; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C
    4NC(CCN4C2=O)O; O[CH]1CCN2C(=O)c3ncn([CH
    ]4C[CH](O)[CH](CO[P](O)(O)=O)O4)c3N=C2N1
    ; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O
    )(O)O)O)N=C4N[C@@H](CCN4C2=O)O    		 (6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
    7488
    63I
    CHEMBL5078762    		 2 C25 H27 F N6 O InChI=1S/C25H27FN6O/c1-25
    (33,18-8-12-31(2)13-9-18)
    23-7-4-17-16-27-24(15-22(
    17)29-23)30-21-6-5-19(14-
    20(21)26)32-11-3-10-28-32
    /h3-7,10-11,14-16,18,33H,
    8-9,12-13H2,1-2H3,(H,27,3
    0)/t25-/m1/s1;
    OYWQYSATLUKKCZ-RUZDIDTESA-N    		 CC(c1ccc2cnc(cc2n1)Nc3ccc(cc3F)n4cccn4)(
    C5CCN(CC5)C)O; C[C@](c1ccc2cnc(cc2n1)Nc3
    ccc(cc3F)n4cccn4)(C5CCN(CC5)C)O; CN1CCC(
    CC1)[C](C)(O)c2ccc3cnc(Nc4ccc(cc4F)n5ccc
    n5)cc3n2; CN1CCC(CC1)[C@@](C)(O)c2ccc3cn
    c(Nc4ccc(cc4F)n5cccn5)cc3n2    		 (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
    7489
    63J
    CHEMBL3639788
    DB15232
    ZINC000169698697    		 9 C26 H24 F3 N7 O3 S InChI=1S/C26H24F3N7O3S/c2
    7-26(28,29)39-20-9-5-6-17
    (14-20)15-22(37)31-21-12-
    11-18(33-34-21)7-1-2-10-2
    4-35-36-25(40-24)32-23(38
    )16-19-8-3-4-13-30-19/h3-
    6,8-9,11-14H,1-2,7,10,15-
    16H2,(H,31,34,37)(H,32,36
    ,38);
    PRAAPINBUWJLGA-UHFFFAOYSA-N    		 c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)
    NC(=O)Cc4cccc(c4)OC(F)(F)F; FC(F)(F)Oc1c
    ccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn
    4)nn3)nn2)c1; C(c1ncccc1)C(Nc4nnc(CCCCc2
    nnc(cc2)NC(Cc3cccc(c3)OC(F)(F)F)=O)s4)=O    		 2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide
    7490
    63K
    CHEMBL4461070
    DB15382    		 3 C25 H23 F N8 O2 S2 InChI=1S/C25H23FN8O2S2/c2
    6-17-3-1-16(2-4-17)19-7-8
    -22-30-31-25(34(22)32-19)
    37-18-5-6-20-21(15-18)38-
    24(28-20)29-23(35)27-9-10
    -33-11-13-36-14-12-33/h1-
    8,15H,9-14H2,(H2,27,28,29
    ,35);
    ODIUNTQOXRXOIV-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2ccc3nnc(Sc4ccc5nc(NC(=O)NCC
    N6CCOCC6)sc5c4)n3n2; c1cc(ccc1c2ccc3nnc(
    n3n2)Sc4ccc5c(c4)sc(n5)NC(=O)NCCN6CCOCC6
    )F; c1cc(ccc1c3ccc2nnc(n2n3)Sc5ccc6nc(NC
    (NCCN4CCOCC4)=O)sc6c5)F    		 1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea
    7491
    63L
    CHEMBL3814512
    ZINC000584905312    		 1 C6 H9 N5 O2 S InChI=1S/C6H9N5O2S/c1-14-
    5-2(4(8)12)3(7)11(10-5)6(
    9)13/h7H2,1H3,(H2,8,12)(H
    2,9,13);
    TUVCBRIDRHWVLF-UHFFFAOYSA-N    		 CSc1c(c(n(n1)C(=O)N)N)C(=O)N; c1(c(n(C(N
    )=O)nc1SC)N)C(=O)N; CSc1nn(C(N)=O)c(N)c1
    C(N)=O    		 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide;
    5-Amino-3-methylsulfanyl-pyrazole-1,4-dicarboxylicacid diamide
    7492
    63M
    ZINC000113756470    		 1 C15 H19 N7 O3 S InChI=1S/C15H19N7O3S/c1-1
    5(2,3)19-14(23)10-9-17-22
    -8-6-11(18-13(10)22)20-26
    (24,25)12-5-7-16-21(12)4/
    h5-9H,1-4H3,(H,18,20)(H,1
    9,23);
    TXLKGLIVYSFVAR-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)c1cnn2c1nc(cc2)NS(=O)(c3cc
    nn3C)=O; CC(C)(C)NC(=O)c1cnn2c1nc(cc2)NS
    (=O)(=O)c3ccnn3C; Cn1nccc1[S](=O)(=O)Nc2
    ccn3ncc(C(=O)NC(C)(C)C)c3n2    		 N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide
    7493
    63N
    ZINC000209497785    		 1 C19 H20 N8 O2 S InChI=1S/C19H20N8O2S/c1-1
    2(2)26-11-22-15-9-21-18(7
    -16(15)26)24-17-5-6-20-19
    (25-17)13-8-23-27(10-13)3
    0(28,29)14-3-4-14/h5-12,1
    4H,3-4H2,1-2H3,(H,20,21,2
    4,25);
    KFXLXULLMZFVJO-UHFFFAOYSA-N    		 c3(Nc2cc1c(ncn1C(C)C)cn2)ccnc(n3)c4cn(nc
    4)S(C5CC5)(=O)=O; CC(C)n1cnc2c1cc(nc2)Nc
    3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5; CC(C)n
    1cnc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)
    C5CC5)cc12    		 N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
    7494
    63O
    CHEMBL5077648
    ZINC000584905324    		 2 C33 H41 F N6 O4 InChI=1S/C33H41FN6O4/c1-3
    9(2)30(42)22-33(16-6-7-17
    -33)21-29(41)35-18-14-23-
    10-12-25(13-11-23)37-31(4
    3)27(20-24-8-4-5-9-26(24)
    34)38-32(44)28-15-19-36-4
    0(28)3/h4-5,8-13,15,19,27
    H,6-7,14,16-18,20-22H2,1-
    3H3,(H,35,41)(H,37,43)(H,
    38,44)/t27-/m0/s1;
    VWRXSIAIHJZTCV-MHZLTWQESA-N    		 Cn1c(ccn1)C(=O)NC(Cc2ccccc2F)C(=O)Nc3ccc
    (cc3)CCNC(=O)CC4(CCCC4)CC(=O)N(C)C; CN(C
    )C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[CH
    ](Cc3ccccc3F)NC(=O)c4ccnn4C)cc2; CN(C)C(
    =O)CC1(CCCC1)CC(NCCc2ccc(cc2)NC(C(NC(=O)
    c3n(ncc3)C)Cc4ccccc4F)=O)=O; Cn1c(ccn1)C
    (=O)N[C@@H](Cc2ccccc2F)C(=O)Nc3ccc(cc3)C
    CNC(=O)CC4(CCCC4)CC(=O)N(C)C; CN(C)C(=O)
    CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3
    ccccc3F)NC(=O)c4ccnn4C)cc2    		 N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide
    7495
    63P
    ZINC000584905336    		 2 C37 H39 Cl N6 O5 InChI=1S/C37H39ClN6O5/c1-
    39-34(46)30-19-23-5-9-26(
    10-6-23)41-35(47)31(43-36
    (48)32-15-18-40-44(32)2)2
    1-24-20-28(13-14-29(24)38
    )49-27-11-7-25(8-12-27)37
    (16-3-4-17-37)22-33(45)42
    -30/h5-15,18,20,30-31H,3-
    4,16-17,19,21-22H2,1-2H3,
    (H,39,46)(H,41,47)(H,42,4
    5)(H,43,48)/t30-,31+/m1/s
    1;
    YLXUJTMICDNYSR-JSOSNVBQSA-N    		 CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](Cc3c
    c(ccc3Cl)Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)NC
    (=O)c6ccnn6C; CNC(=O)[C@H]1Cc2ccc(NC(=O)
    [C@H](Cc3cc(Oc4ccc(cc4)C5(CCCC5)CC(=O)N1
    )ccc3Cl)NC(=O)c6ccnn6C)cc2; c6cc(C(=O)NC
    2Cc1c(ccc(c1)Oc5ccc(C4(CC(NC(Cc3ccc(NC2=
    O)cc3)C(NC)=O)=O)CCCC4)cc5)Cl)n(C)n6; CN
    C(=O)C1Cc2ccc(cc2)NC(=O)C(Cc3cc(ccc3Cl)O
    c4ccc(cc4)C5(CCCC5)CC(=O)N1)NC(=O)c6ccnn
    6C; CNC(=O)[CH]1Cc2ccc(NC(=O)[CH](Cc3cc(
    Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)ccc3Cl)NC(=
    O)c6ccnn6C)cc2
    7496
    63Q
    ZINC000584905164    		 2 C33 H33 Cl N6 O4 InChI=1S/C33H33ClN6O4/c1-
    35-31(42)27-17-21-6-10-25
    (11-7-21)37-32(43)28(39-3
    3(44)29-14-15-36-40(29)2)
    19-24-18-23(9-12-26(24)34
    )22-5-3-4-20(16-22)8-13-3
    0(41)38-27/h3-7,9-12,14-1
    6,18,27-28H,8,13,17,19H2,
    1-2H3,(H,35,42)(H,37,43)(
    H,38,41)(H,39,44)/t27-,28
    +/m1/s1;
    CEFRORFLEYHRHI-IZLXSDGUSA-N    		 CNC(=O)[CH]1Cc2ccc(NC(=O)[CH](Cc3cc(ccc3
    Cl)c4cccc(CCC(=O)N1)c4)NC(=O)c5ccnn5C)cc
    2; CNC(=O)[C@H]1Cc2ccc(NC(=O)[C@H](Cc3cc
    (ccc3Cl)c4cccc(CCC(=O)N1)c4)NC(=O)c5ccnn
    5C)cc2; CNC(=O)C1Cc2ccc(cc2)NC(=O)C(Cc3c
    c(ccc3Cl)-c4cccc(c4)CCC(=O)N1)NC(=O)c5cc
    nn5C; CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H
    ](Cc3cc(ccc3Cl)-c4cccc(c4)CCC(=O)N1)NC(=
    O)c5ccnn5C; Cn5nccc5C(NC1Cc4c(ccc(c3cccc
    (CCC(NC(Cc2ccc(NC1=O)cc2)C(NC)=O)=O)c3)c
    4)Cl)=O    		 (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide
    7497
    63R    		 1 C24 H29 N3 O3 InChI=1S/C24H29N3O3/c1-19
    (28)27(22-6-3-2-4-7-22)23
    -8-5-13-26(18-23)24(29)20
    -9-11-21(12-10-20)25-14-1
    6-30-17-15-25/h2-4,6-7,9-
    12,23H,5,8,13-18H2,1H3/t2
    3-/m1/s1;
    ZPBAECMYHZRSTO-HSZRJFAPSA-N    		 CC(=O)N(c1ccccc1)C2CCCN(C2)C(=O)c3ccc(cc
    3)N4CCOCC4; CC(=O)N(c1ccccc1)[C@@H]2CCCN
    (C2)C(=O)c3ccc(cc3)N4CCOCC4; CC(=O)N([C@
    @H]1CCCN(C1)C(=O)c2ccc(cc2)N3CCOCC3)c4cc
    ccc4; C4N(C(=O)c1ccc(cc1)N2CCOCC2)CC(N(C
    (C)=O)c3ccccc3)CC4; CC(=O)N([CH]1CCCN(C1
    )C(=O)c2ccc(cc2)N3CCOCC3)c4ccccc4    		 N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
    7498
    63T
    ZINC000584905232    		 0 C5 H9 O7 P InChI=1S/C5H9O7P/c6-3-1-5
    (7)12-4(3)2-11-13(8,9)10/
    h3-4,6H,1-2H2,(H2,8,9,10)
    /t3-,4+/m0/s1;
    HVOUTFMBJJOKCH-IUYQGCFVSA-N    		 C1[C@@H]([C@H](OC1=O)COP(=O)(O)O)O; O(CC
    1OC(CC1O)=O)P(O)(O)=O; O[C@H]1CC(=O)O[C@
    @H]1CO[P](O)(O)=O; C1C(C(OC1=O)COP(=O)(O
    )O)O; O[CH]1CC(=O)O[CH]1CO[P](O)(O)=O    		 [(2R,3S)-3-hydroxy-5-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
    7499
    63U
    ZINC000584905337    		 3 C16 H19 N3 O4 S InChI=1S/C16H19N3O4S/c1-9
    -8-24-15(19-13(9)16(22)23
    )11(7-20)18-14(21)12(17)1
    0-5-3-2-4-6-10/h2-7,11-12
    ,15,19H,8,17H2,1H3,(H,18,
    21)(H,22,23)/t11-,12-,15+
    /m1/s1;
    YUNPQAOWKVWRNR-JMSVASOKSA-N    		 O=C(C1=C(C)CSC(N1)C(C=O)NC(C(c2ccccc2)N)
    =O)O; CC1=C(NC(SC1)C(C=O)NC(=O)C(c2ccccc
    2)N)C(=O)O; CC1=C(N[C@@H](SC1)[C@@H](C=O
    )NC(=O)[C@@H](c2ccccc2)N)C(=O)O; CC1=C(N
    [CH](SC1)[CH](NC(=O)[CH](N)c2ccccc2)C=O)
    C(O)=O; CC1=C(N[C@@H](SC1)[C@H](NC(=O)[C
    @H](N)c2ccccc2)C=O)C(O)=O    		 (2S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    7500
    63V
    ZINC000034932135    		 1 C14 H14 N2 O4 S2 InChI=1S/C14H14N2O4S2/c1-
    8-7-22-13(16-12(8)14(19)2
    0)10(6-17)15-11(18)5-9-3-
    2-4-21-9/h2-4,6,10,13H,1,
    5,7H2,(H,15,18)(H,19,20)/
    t10-,13+/m1/s1;
    FYGLCWWPHIWVKN-MFKMUULPSA-N    		 C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2cccs2;
    C=C1CS[C@H](N=C1C(=O)O)[C@@H](C=O)NC(=O
    )Cc2cccs2; OC(=O)C1=N[CH](SCC1=C)[CH](NC
    (=O)Cc2sccc2)C=O; OC(=O)C1=N[C@@H](SCC1=
    C)[C@H](NC(=O)Cc2sccc2)C=O; O=C(C\1=NC(S
    CC/1=C)C(C=O)NC(=O)Cc2sccc2)O    		 (2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    7501
    63W
    ZINC000584905323    		 1 C14 H11 F3 N4 S2 InChI=1S/C14H11F3N4S2/c1-
    6-9-10(18)20-13(19)21-11(
    9)23-12(6)22-8-4-2-7(3-5-
    8)14(15,16)17/h2-5H,1H3,(
    H4,18,19,20,21);
    VWQMUQCLRMRITR-UHFFFAOYSA-N    		 c12sc(c(c1c(N)nc(n2)N)C)Sc3ccc(cc3)C(F)(
    F)F; Cc1c2c(nc(nc2sc1Sc3ccc(cc3)C(F)(F)F
    )N)N; Cc1c(Sc2ccc(cc2)C(F)(F)F)sc3nc(N)n
    c(N)c13    		 5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
    7502
    63X
    CHEMBL259972
    ZINC000000003767    		 2 C19 H17 N O5 InChI=1S/C19H17NO5/c1-23-
    14-7-3-12(4-8-14)18-16(11
    -17(21)22)25-20-19(18)13-
    5-9-15(24-2)10-6-13/h3-10
    H,11H2,1-2H3,(H,21,22);
    DJEIHHYCDCTAAH-UHFFFAOYSA-N    		 COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3
    ; c3(OC)ccc(c2c(CC(O)=O)onc2c1ccc(OC)cc1
    )cc3; COc1ccc(cc1)c2c(onc2c3ccc(cc3)OC)C
    C(=O)O    		 Mofezolac;
    [3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid
    7503
    63Y
    ZINC000584905229    		 5 C13 H9 F3 N4 S2 InChI=1S/C13H9F3N4S2/c1-4
    -7-10(17)19-13(18)20-11(7
    )22-12(4)21-6-3-2-5(14)8(
    15)9(6)16/h2-3H,1H3,(H4,1
    7,18,19,20);
    HOYROOKWEBIDCA-UHFFFAOYSA-N    		 Cc1c(Sc2ccc(F)c(F)c2F)sc3nc(N)nc(N)c13;
    Cc1c2c(nc(nc2sc1Sc3ccc(c(c3F)F)F)N)N; c2
    3sc(Sc1c(F)c(F)c(F)cc1)c(c2c(N)nc(n3)N)C    		 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine
    7504
    63Z
    CHEMBL5184800
    ZINC000052221164    		 1 C10 H7 Cl F3 N3 O InChI=1S/C10H7ClF3N3O/c11
    -9-2-1-7(3-8(9)10(12,13)1
    4)17-4-6(5-18)15-16-17/h1
    -4,18H,5H2;
    MTSIIXPDVHCKBB-UHFFFAOYSA-N    		 c1cc(c(cc1n2cc(nn2)CO)C(F)(F)F)Cl; OCc1c
    n(nn1)c2ccc(Cl)c(c2)C(F)(F)F    		 [1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol;
    (1-(4-Chloro-3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)methanol
    7505
    640
    CHEMBL5289143
    ZINC000263620280    		 1 C21 H23 N3 O4 InChI=1S/C21H23N3O4/c1-21
    (2,3)16-6-4-14(5-7-16)12-
    15-10-11-22-13-17(15)20(2
    8)24-23-18(25)8-9-19(26)2
    7/h4-11,13H,12H2,1-3H3,(H
    ,23,25)(H,24,28)(H,26,27)
    /b9-8+;
    BNGBOJVHKLUMFE-CMDGGOBGSA-N    		 CC(C)(C)c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)/
    C=C/C(=O)O; O=C(c1c(ccnc1)Cc2ccc(cc2)C(C
    )(C)C)NNC(=O)\C=C\C(=O)O; CC(C)(C)c1ccc(
    Cc2ccncc2C(=O)NNC(=O)C=CC(O)=O)cc1; CC(C
    )(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)/C=C/C(O)
    =O)cc1; CC(C)(C)c1ccc(cc1)Cc2ccncc2C(=O)
    NNC(=O)C=CC(=O)O    		 (2E)-4-{N'-[4-(4-tert-Butyl-benzyl)-pyridine-3-carbonyl]-hydrazino}-4-oxo-but-2-enoic acid
    7506
    641
    DB07188
    ZINC000001103943    		 1 C17 H20 Cl2 N2 O2 InChI=1S/C17H20Cl2N2O2/c1
    8-12-7-13(19)9-14(8-12)20
    -17(23)11-6-16(22)21(10-1
    1)15-4-2-1-3-5-15/h7-9,11
    ,15H,1-6,10H2,(H,20,23)/t
    11-/m0/s1;
    YUFADRZDHJKVOT-NSHDSACASA-N    		 Clc1cc(cc(Cl)c1)NC(=O)C3CC(=O)N(C2CCCCC2
    )C3; c1c(cc(cc1Cl)Cl)NC(=O)[C@H]2CC(=O)N
    (C2)C3CCCCC3; c1c(cc(cc1Cl)Cl)NC(=O)C2CC
    (=O)N(C2)C3CCCCC3; Clc1cc(Cl)cc(NC(=O)[C
    H]2CN(C3CCCCC3)C(=O)C2)c1; Clc1cc(Cl)cc(
    NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2)c1    		 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE
    7507
    642
    DB07189
    ZINC000040891582    		 1 C29 H24 N2 O4 InChI=1S/C29H24N2O4/c32-2
    7(33)23-15-29(23)16-26(31
    -28(29)34)19-10-12-21(13-
    11-19)35-17-20-14-25(18-6
    -2-1-3-7-18)30-24-9-5-4-8
    -22(20)24/h1-14,23,26H,15
    -17H2,(H,31,34)(H,32,33)/
    t23-,26+,29-/m1/s1;
    BFZXMIUWGSTUAL-ZSOKXDGFSA-N    		 O=C5NC(c4ccc(OCc2c3ccccc3nc(c1ccccc1)c2)
    cc4)CC56C(C(=O)O)C6; OC(=O)[C@H]1C[C@@]1
    2C[C@H](NC2=O)c3ccc(OCc4cc(nc5ccccc45)c6
    ccccc6)cc3; c1ccc(cc1)c2cc(c3ccccc3n2)CO
    c4ccc(cc4)[C@@H]5C[C@@]6(C[C@@H]6C(=O)O)
    C(=O)N5; c1ccc(cc1)c2cc(c3ccccc3n2)COc4c
    cc(cc4)C5CC6(CC6C(=O)O)C(=O)N5; OC(=O)[C
    H]1C[C]12C[CH](NC2=O)c3ccc(OCc4cc(nc5ccc
    cc45)c6ccccc6)cc3    		 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
    7508
    643
    CHEMBL466323
    ZINC000039258291    		 2 C29 H25 Cl2 N3 O4 InChI=1S/C29H25Cl2N3O4/c1
    -15(2)28-22(27(33-38-28)2
    6-23(30)11-32-12-24(26)31
    )14-37-18-6-8-19(16(3)9-1
    8)17-5-7-20-21(29(35)36)1
    3-34(4)25(20)10-17/h5-13,
    15H,14H2,1-4H3,(H,35,36);
    JTRRVYQZHXAOGI-UHFFFAOYSA-N    		 Cc1cc(ccc1c2ccc3c(c2)n(cc3C(=O)O)C)OCc4c
    (noc4C(C)C)c5c(cncc5Cl)Cl; CC(C)c1onc(c1
    COc2ccc(c(C)c2)c3ccc4c(c3)n(C)cc4C(O)=O)
    c5c(Cl)cncc5Cl; O=C(O)c2c1ccc(cc1n(c2)C)
    c5c(cc(OCc4c(onc4c3c(Cl)cncc3Cl)C(C)C)cc
    5)C    		 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid;
    6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-carboxylic acid
    7509
    644
    CHEMBL4449602
    ZINC000098208533    		 2 C21 H16 N2 O6 InChI=1S/C21H16N2O6/c24-1
    9(25)12-6-1-3-8-14(12)22-
    16-10-5-11-17(18(16)21(28
    )29)23-15-9-4-2-7-13(15)2
    0(26)27/h1-11,22-23H,(H,2
    4,25)(H,26,27)(H,28,29);
    KUKYCRSGSBMBMX-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Nc2cccc(Nc3ccccc3C(O)=O)c2
    C(O)=O; c1ccc(c(c1)C(=O)O)Nc2cccc(c2C(=O
    )O)Nc3ccccc3C(=O)O; O=C(O)c1ccccc1Nc3ccc
    c(Nc2c(C(=O)O)cccc2)c3C(=O)O    		 2,6-bis[(2-carboxyphenyl)amino]benzoic acid
    7510
    645
    CHEMBL1230467
    ZINC000013535054    		 1 C21 H19 Cl3 N2 O4 S InChI=1S/C21H19Cl3N2O4S/c
    1-21(2,3)26-20(28)17(18(2
    5-26)13-7-5-11(22)9-15(13
    )23)19(27)14-8-6-12(10-16
    (14)24)31(4,29)30/h5-10,2
    8H,1-4H3;
    HVZVWLVEDDWLOA-UHFFFAOYSA-N    		 CC(C)(C)n1c(c(c(n1)c2ccc(cc2Cl)Cl)C(=O)c
    3ccc(cc3Cl)S(=O)(=O)C)O; CC(C)(C)n1nc(c2
    ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](
    C)(=O)=O; O=S(=O)(c1ccc(c(Cl)c1)C(=O)c3c
    (O)n(nc3c2c(Cl)cc(Cl)cc2)C(C)(C)C)C    		 [1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE
    7511
    646
    CHEMBL1230468
    ZINC000039309993    		 12 C21 H24 Cl2 N6 O2 S InChI=1S/C21H24Cl2N6O2S/c
    1-13-20(14(2)28(3)26-13)2
    7-32(30,31)21-17(22)10-16
    (11-18(21)23)15-4-5-25-19
    (12-15)29-8-6-24-7-9-29/h
    4-5,10-12,24,27H,6-9H2,1-
    3H3;
    XMBSZPZJLPTFMV-UHFFFAOYSA-N    		 Clc3cc(c2ccnc(N1CCNCC1)c2)cc(Cl)c3S(=O)(
    =O)Nc4c(n(nc4C)C)C; Cn1nc(C)c(N[S](=O)(=
    O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c1C
    ; Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl
    )c3ccnc(c3)N4CCNCC4)Cl    		 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
    7512
    647
    CHEMBL4224714
    ZINC000034660430    		 1 C21 H17 F3 N4 InChI=1S/C21H17F3N4/c22-2
    1(23,24)17-6-3-14(4-7-17)
    11-26-19-8-5-15(12-27-19)
    10-16-13-28-20-18(16)2-1-
    9-25-20/h1-9,12-13H,10-11
    H2,(H,25,28)(H,26,27);
    NODCQQSEMCESEC-UHFFFAOYSA-N    		 c1cc2c(c[nH]c2nc1)Cc3ccc(nc3)NCc4ccc(cc4
    )C(F)(F)F; FC(F)(F)c1ccc(cc1)CNc2ncc(cc2
    )Cc4c3cccnc3nc4; FC(F)(F)c1ccc(CNc2ccc(C
    c3c[nH]c4ncccc34)cn2)cc1    		 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
    7513
    648    		 1 C16 H17 N O S InChI=1S/C16H17NOS/c18-16
    -6-1-2-8-17(16)11-13-4-3-
    5-14(10-13)15-7-9-19-12-1
    5/h3-5,7,9-10,12H,1-2,6,8
    ,11H2;
    UMRKGGGHCYSVML-UHFFFAOYSA-N    		 O=C1CCCCN1Cc2cccc(c2)c3cscc3; c1cc(cc(c1
    )c2ccsc2)CN3CCCCC3=O; C1CC(=O)N(CC1)Cc2c
    c(ccc2)c3ccsc3    		 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one
    7514
    649
    CHEMBL4784453
    ZINC000584905320    		 6 C27 H38 N6 O8 S InChI=1S/C27H38N6O8S/c28-
    25-22-26(30-17-29-25)33(1
    8-31-22)27-24(36)23(35)20
    (41-27)16-40-42(37,38)32-
    21(34)14-10-5-3-1-2-4-6-1
    1-15-39-19-12-8-7-9-13-19
    /h7-9,12-13,17-18,20,23-2
    4,27,35-36H,1-6,10-11,14-
    16H2,(H,32,34)(H2,28,29,3
    0)/t20-,23-,24-,27-/m1/s1;
    VLRIGNDIFPKPGQ-ZCIWVVNKSA-N    		 C(CCCCCCCCOc1ccccc1)CC(NS(=O)(=O)OCC2OC(
    C(C2O)O)n3cnc4c3ncnc4N)=O; c1ccc(cc1)OCC
    CCCCCCCCC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cn
    c4c3ncnc4N)O)O; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[S](=O)(=O)NC(=O)CCCCCCCCCCOc4ccccc
    4)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CO[S](=O)(=O)NC(=O)CCCCCCCCCCOc4c
    cccc4)[C@@H](O)[C@H]3O; c1ccc(cc1)OCCCCC
    CCCCCC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]
    ([C@@H](O2)n3cnc4c3ncnc4N)O)O    		 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine
    7515
    64A
    ZINC000263620688    		 1 C13 H16 N2 O7 InChI=1S/C13H16N2O7/c1-6-
    5-15(13(21)14-10(6)16)7-2
    -3-8(4-7)22-9(11(17)18)12
    (19)20/h5,7-9H,2-4H2,1H3,
    (H,17,18)(H,19,20)(H,14,1
    6,21)/t7-,8+/m1/s1;
    LBUPGXBDONMGHG-SFYZADRCSA-N    		 CC1=CN([C@@H]2CC[C@@H](C2)OC(C(O)=O)C(O)
    =O)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CCC(C
    2)OC(C(=O)O)C(=O)O; CC1=CN(C(=O)NC1=O)[C
    @@H]2CC[C@@H](C2)OC(C(=O)O)C(=O)O; CC1=C
    N([CH]2CC[CH](C2)OC(C(O)=O)C(O)=O)C(=O)N
    C1=O; C1(=O)C(C)=CN(C(N1)=O)C2CCC(OC(C(=
    O)O)C(=O)O)C2    		 {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid
    7516
    64B
    CHEMBL4283316
    ZINC000584905328    		 1 C14 H11 F N2 O4 S InChI=1S/C14H11FN2O4S/c1-
    20-8-3-4-11(10(15)5-8)17-
    12(18)7-22-13(17)9(6-16)1
    4(19)21-2/h3-5H,7H2,1-2H3
    /b13-9-;
    XAORSEKHZCMSPW-LCYFTJDESA-N    		 COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(OC)cc2F;
    COc1ccc(c(c1)F)N2C(=O)CSC2=C(C#N)C(=O)OC
    ; COc1ccc(c(c1)F)N\2C(=O)CS/C2=C(/C#N)\C
    (=O)OC; C(/C(C(=O)OC)=C1/SCC(N1c2c(cc(OC
    )cc2)F)=O)#N; COC(=O)C(/C#N)=C/1SCC(=O)N
    /1c2ccc(OC)cc2F    		 methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
    7517
    64C
    CHEMBL3966713
    ZINC000584905276    		 1 C12 H10 N2 O2 InChI=1S/C12H10N2O2/c1-2-
    9-10-7-5-3-4-6-8(7)12(15)
    16-11(10)14-13-9/h3-6H,2H
    2,1H3,(H,13,14);
    MKAQORNERCMQLJ-UHFFFAOYSA-N    		 CCc1c-2c([nH]n1)OC(=O)c3c2cccc3; CCc1n[n
    H]c2OC(=O)c3ccccc3c12; c21c(nnc1OC(c3c2c
    ccc3)=O)CC    		 1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one
    7518
    64D
    ZINC000222803114    		 2 C13 H17 Cl N2 O4 S InChI=1S/C13H17ClN2O4S/c1
    4-11-1-3-12(4-2-11)21(19,
    20)15-9-10-5-7-16(8-6-10)
    13(17)18/h1-4,10,15H,5-9H
    2,(H,17,18);
    CFNWARLITZSZQR-UHFFFAOYSA-N    		 OC(=O)N1CCC(CC1)CN[S](=O)(=O)c2ccc(Cl)cc
    2; Clc1ccc(cc1)S(=O)(=O)NCC2CCN(C(=O)O)C
    C2; c1cc(ccc1S(=O)(=O)NCC2CCN(CC2)C(=O)O
    )Cl    		 4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid
    7519
    64E
    CHEMBL3904183
    ZINC000584905317    		 2 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c1-2-
    5-10-11-8-6-3-4-7-9(8)13(
    16)17-12(11)15-14-10/h3-4
    ,6-7H,2,5H2,1H3,(H,14,15);
    URRDWILHXUGXPV-UHFFFAOYSA-N    		 CCCc1c-2c([nH]n1)OC(=O)c3c2cccc3; CCCc1n
    [nH]c2OC(=O)c3ccccc3c12; c12c(nnc1OC(c3c
    2cccc3)=O)CCC    		 1-propylisochromeno[3,4-c]pyrazol-5(3H)-one
    7520
    64F
    CHEMBL3927964
    ZINC000584905335    		 2 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c1-2-
    3-8-11-12-9-6-4-5-7-10(9)
    14(17)18-13(12)16-15-11/h
    4-7H,2-3,8H2,1H3,(H,15,16
    );
    YKYPXFBQABKRKC-UHFFFAOYSA-N    		 CCCCc1n[nH]c2OC(=O)c3ccccc3c12; c12c(nnc
    1OC(c3c2cccc3)=O)CCCC; CCCCc1c-2c([nH]n1
    )OC(=O)c3c2cccc3    		 1-butylisochromeno[3,4-c]pyrazol-5(3H)-one
    7521
    64I
    ZINC000002168906    		 2 C12 H2 F8 O2 InChI=1S/C12H2F8O2/c13-3-
    1(4(14)8(18)11(21)7(3)17)
    2-5(15)9(19)12(22)10(20)6
    (2)16/h21-22H;
    MOFZHBRFFAIMKM-UHFFFAOYSA-N    		 Fc1c(c(F)c(F)c(O)c1F)c2c(F)c(F)c(O)c(F)c
    2F; c1(c(c(c(c(c1F)F)O)F)F)c2c(c(c(c(c2F
    )F)O)F)F; Oc1c(F)c(F)c(c(F)c1F)c2c(F)c(F
    )c(O)c(F)c2F    		 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
    7522
    64J
    ZINC000584905223    		 1 C14 H11 F3 N4 O S2 InChI=1S/C14H11F3N4OS2/c1
    -6-9-10(18)20-13(19)21-11
    (9)24-12(6)23-8-4-2-7(3-5
    -8)22-14(15,16)17/h2-5H,1
    H3,(H4,18,19,20,21);
    HDFJEMJYJKUGRK-UHFFFAOYSA-N    		 Cc1c2c(nc(nc2sc1Sc3ccc(cc3)OC(F)(F)F)N)N
    ; c13nc(nc(c1c(c(Sc2ccc(OC(F)(F)F)cc2)s3
    )C)N)N; Cc1c(Sc2ccc(OC(F)(F)F)cc2)sc3nc(
    N)nc(N)c13    		 5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
    7523
    64K
    CHEMBL4781988
    ZINC000003606295    		 4 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4+,5+/m1/s1;
    SRBFZHDQGSBBOR-MBMOQRBOSA-N    		 C1C(C(C(C(O1)O)O)O)O; O[C@@H]1CO[C@H](O)
    [C@@H](O)[C@@H]1O; OC1C(OCC(C1O)O)O; O[C
    H]1CO[CH](O)[CH](O)[CH]1O; C1[C@H]([C@H]
    ([C@@H]([C@H](O1)O)O)O)O    		 alpha-D-arabinopyranose;
    alpha-D-arabinose;
    D-arabinose;
    arabinose
    7524
    64L
    CHEMBL2035874
    DB05035
    ZINC000001494227    		 4 C18 H17 Br2 N O5 InChI=1S/C18H17Br2NO5/c1-
    9(2)12-7-11(3-4-15(12)22)
    26-18-13(19)5-10(6-14(18)
    20)21-16(23)8-17(24)25/h3
    -7,9,22H,8H2,1-2H3,(H,21,
    23)(H,24,25);
    VPCSYAVXDAUHLT-UHFFFAOYSA-N    		 CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=
    O)O)Br; C(=O)(O)CC(=O)Nc1cc(Br)c(c(c1)Br
    )Oc2ccc(c(c2)C(C)C)O; CC(C)c1cc(Oc2c(Br)
    cc(NC(=O)CC(O)=O)cc2Br)ccc1O    		 KB2115;
    3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid
    7525
    64M
    CHEMBL4226338    		 1 C22 H19 F3 N4 O InChI=1S/C22H19F3N4O/c1-3
    0-18-9-19-16(12-28-21(19)
    29-13-18)8-15-4-7-20(27-1
    1-15)26-10-14-2-5-17(6-3-
    14)22(23,24)25/h2-7,9,11-
    13H,8,10H2,1H3,(H,26,27)(
    H,28,29);
    WLYQGNIWNGFGPH-UHFFFAOYSA-N    		 COc1cc2c(c[nH]c2nc1)Cc3ccc(nc3)NCc4ccc(c
    c4)C(F)(F)F; FC(F)(F)c1ccc(cc1)CNc2ncc(c
    c2)Cc4c3cc(OC)cnc3nc4; COc1cnc2[nH]cc(Cc
    3ccc(NCc4ccc(cc4)C(F)(F)F)nc3)c2c1    		 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
    7526
    64N
    CHEMBL3824213
    ZINC000584905296    		 4 C22 H18 Cl2 N2 O4 InChI=1S/C22H18Cl2N2O4/c1
    -2-20(28)26-14-9-17(23)21
    (18(24)10-14)30-15-7-8-19
    (27)16(11-15)12-3-5-13(6-
    4-12)22(25)29/h3-11,27H,2
    H2,1H3,(H2,25,29)(H,26,28
    );
    PKFMISFXTVJIPA-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(cc
    3)C(N)=O)c(Cl)c1; c3c(ccc(c1cc(ccc1O)Oc2
    c(cc(NC(=O)CC)cc2Cl)Cl)c3)C(N)=O; CCC(=O
    )Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)C
    (=O)N)O)Cl    		 5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide
    7527
    64O
    CHEMBL3824249
    ZINC000584905316    		 3 C22 H19 Cl2 N3 O4 InChI=1S/C22H19Cl2N3O4/c1
    -2-20(29)26-14-9-17(23)21
    (18(24)10-14)31-15-7-8-19
    (28)16(11-15)12-3-5-13(6-
    4-12)27-22(25)30/h3-11,28
    H,2H2,1H3,(H,26,29)(H3,25
    ,27,30);
    ULXKYEOCXYPCJV-UHFFFAOYSA-N    		 O=C(N)Nc3ccc(c2cc(Oc1c(cc(NC(=O)CC)cc1Cl
    )Cl)ccc2O)cc3; CCC(=O)Nc1cc(Cl)c(Oc2ccc(
    O)c(c2)c3ccc(NC(N)=O)cc3)c(Cl)c1; CCC(=O
    )Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)N
    C(=O)N)O)Cl    		 N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide
    7528
    64P
    ZINC000058632103    		 0 C10 H18 N3 O8 P InChI=1S/C10H18N3O8P/c1-1
    0(11)4-13(9(16)12-8(10)15
    )7-2-5(14)6(21-7)3-20-22(
    17,18)19/h5-7,14H,2-4,11H
    2,1H3,(H,12,15,16)(H2,17,
    18,19)/t5-,6+,7+,10+/m0/s
    1;
    ZCRHNITTYCCJRU-MPXCPUAZSA-N    		 C[C@@]1(N)CN([C@H]2C[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O2)C(=O)NC1=O; O=C1N(CC(C(=O)N1
    )(N)C)C2OC(C(O)C2)COP(=O)(O)O; CC1(CN(C(
    =O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)N; C[C]
    1(N)CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; C[C@]1(CN(C(=O)NC1=O)[C@H]
    2C[C@@H]([C@H](O2)COP(=O)(O)O)O)N    		 5-aminothymidine 5'-(dihydrogen phosphate)
    7529
    64Q    		 1 C13 H13 N5 InChI=1S/C13H13N5/c1-9-5-
    3-4-6-11(9)16-12-7-10(2)1
    5-13-17-14-8-18(12)13/h3-
    8,16H,1-2H3;
    PKRDHUFEVOSQIB-UHFFFAOYSA-N    		 Cc1cc(Nc2ccccc2C)n3cnnc3n1; c3c(c(Nc1cc(
    C)nc2n1cnn2)ccc3)C; Cc1ccccc1Nc2cc(nc3n2
    cnn3)C    		 7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
    7530
    64R
    ZINC000004670166    		 1 C10 H11 N O2 InChI=1S/C10H11NO2/c1-6-3
    -4-9-8(5-6)11-10(12)7(2)1
    3-9/h3-5,7H,1-2H3,(H,11,1
    2)/t7-/m1/s1;
    AUNQUXZPFSCXMN-SSDOTTSWSA-N    		 c1c(C)ccc2c1NC(C(O2)C)=O; Cc1ccc2c(c1)NC
    (=O)C(O2)C; C[CH]1Oc2ccc(C)cc2NC1=O; C[C
    @H]1Oc2ccc(C)cc2NC1=O; Cc1ccc2c(c1)NC(=O
    )[C@H](O2)C    		 (2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one
    7531
    64S
    ZINC000023642051    		 1 C12 H15 N3 O2 InChI=1S/C12H15N3O2/c1-4-
    13-12-8-5-10(16-2)11(17-3
    )6-9(8)14-7-15-12/h5-7H,4
    H2,1-3H3,(H,13,14,15);
    XPYCWBYQQPWQJO-UHFFFAOYSA-N    		 CCNc1ncnc2cc(OC)c(OC)cc12; CCNc1c2cc(c(c
    c2ncn1)OC)OC; c2(cc1c(c(NCC)ncn1)cc2OC)O
    C    		 N-ethyl-6,7-dimethoxyquinazolin-4-amine
    7532
    64T
    ZINC000058632106    		 0 C10 H17 N2 O9 P InChI=1S/C10H17N2O9P/c1-1
    0(16)4-12(9(15)11-8(10)14
    )7-2-5(13)6(21-7)3-20-22(
    17,18)19/h5-7,13,16H,2-4H
    2,1H3,(H,11,14,15)(H2,17,
    18,19)/t5-,6+,7+,10+/m0/s
    1;
    KFLPOBSZNOOWQL-MPXCPUAZSA-N    		 C[C@]1(CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H]
    (O2)COP(=O)(O)O)O)O; C[C]1(O)CN([CH]2C[C
    H](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O; C
    [C@@]1(O)CN([C@H]2C[C@H](O)[C@@H](CO[P](
    O)(O)=O)O2)C(=O)NC1=O; O=C1N(CC(O)(C(=O)
    N1)C)C2OC(C(O)C2)COP(=O)(O)O; CC1(CN(C(=
    O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)O    		 5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE
    7533
    64U
    CHEMBL1198500
    DB07190
    ZINC000039145543    		 1 C21 H30 Cl N3 O2 InChI=1S/C21H30ClN3O2/c22
    -17-9-4-8-16(12-17)14-24-
    20(26)19-10-5-11-25(19)21
    (27)18(23)13-15-6-2-1-3-7
    -15/h4,8-9,12,15,18-19H,1
    -3,5-7,10-11,13-14,23H2,(
    H,24,26)/t18-,19+/m1/s1;
    JGFCNVHEEMBVJG-MOPGFXCFSA-N    		 c1cc(cc(c1)Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C
    @@H](CC3CCCCC3)N; c1cc(cc(c1)Cl)CNC(=O)C
    2CCCN2C(=O)C(CC3CCCCC3)N; N[C@H](CC1CCCC
    C1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3;
    N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3
    cccc(Cl)c3; O=C(NCc1cccc(Cl)c1)C3N(C(=O)
    C(N)CC2CCCCC2)CCC3    		 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide;
    (2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlorophenyl)methyl)pyrrolidine-2-carboxamide
    7534
    64V
    CHEMBL5093012    		 2 C26 H28 F N7 O3 InChI=1S/C26H28FN7O3/c1-3
    2-9-7-19(8-10-32)33(15-26
    (36)37)25-5-2-17-14-28-24
    (13-23(17)30-25)29-22-4-3
    -20(12-21(22)27)34-11-6-1
    8(16-35)31-34/h2-6,11-14,
    19,35H,7-10,15-16H2,1H3,(
    H,28,29)(H,36,37);
    SZQYBGGKUBNKSZ-UHFFFAOYSA-N    		 CN1CCC(CC1)N(CC(=O)O)c2ccc3cnc(cc3n2)Nc4
    ccc(cc4F)n5ccc(n5)CO; CN1CCC(CC1)N(CC(O)
    =O)c2ccc3cnc(Nc4ccc(cc4F)n5ccc(CO)n5)cc3
    n2    		 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid
    7535
    64W
    CHEMBL1567770
    ZINC000000398332    		 1 C8 H11 N3 O3 S InChI=1S/C8H11N3O3S/c1-10
    -8(12)11-6-2-4-7(5-3-6)15
    (9,13)14/h2-5H,1H3,(H2,9,
    13,14)(H2,10,11,12);
    CNNRTLYSXSQFBO-UHFFFAOYSA-N    		 CNC(=O)Nc1ccc(cc1)[S](N)(=O)=O; CNC(=O)N
    c1ccc(cc1)S(=O)(=O)N; O=S(N)(=O)c1ccc(NC
    (=O)NC)cc1    		 4-[(methylcarbamoyl)amino]benzene-1-sulfonamide
    7536
    64X
    CHEMBL320227
    ZINC000000057131    		 7 C11 H11 Br N2 O2 InChI=1S/C11H11BrN2O2/c12
    -7-1-2-10-8(4-7)6(5-14-10
    )3-9(13)11(15)16/h1-2,4-5
    ,9,14H,3,13H2,(H,15,16)/t
    9-/m0/s1;
    KZDNJQUJBMDHJW-VIFPVBQESA-N    		 c1cc2c(cc1Br)c(c[nH]2)CC(C(=O)O)N; c1cc2
    c(cc1Br)c(c[nH]2)C[C@@H](C(=O)O)N; N[CH]
    (Cc1c[nH]c2ccc(Br)cc12)C(O)=O; N[C@@H](C
    c1c[nH]c2ccc(Br)cc12)C(O)=O    		 5-bromo-L-tryptophan
    7537
    64Z
    CHEMBL25719
    DB14183
    ZINC000001529210    		 19 C10 H18 O InChI=1S/C10H18O/c1-9(2)5
    -4-6-10(3)7-8-11/h5,7,11H
    ,4,6,8H2,1-3H3/b10-7+;
    GLZPCOQZEFWAFX-JXMROGBWSA-N    		 CC(=CCC/C(=C/CO)/C)C; CC(C)=CCCC(C)=CCO;
    C(=C/CC\C(=C\CO)C)(\C)C; CC(=CCCC(=CCO)
    C)C; CC(C)=CCC\C(C)=C\CO    		 Geraniol
    7538
    650
    ZINC000001569111    		 4 C10 H18 InChI=1S/C10H18/c1-5-10(4
    )8-6-7-9(2)3/h5,7H,6,8H2,
    1-4H3/b10-5+;
    MZPDTOMKQCMETI-BJMVGYQFSA-N    		 C(=[C@H]CCC(=[C@H]C)C)(C)C; CC=C(C)CCC=C
    (C)C; C/C=C(C)/CCC=C(C)C; C/C=C(\C)/CCC=
    C(C)C    		 Beta-Myrcene
    7539
    651
    ZINC000013556871    		 4 C19 H21 N O InChI=1S/C19H21NO/c21-19(
    14-20-12-10-18(19)11-13-2
    0)17-8-6-16(7-9-17)15-4-2
    -1-3-5-15/h1-9,18,21H,10-
    14H2/t19-/m0/s1;
    WPCQYFUQHBLGAX-IBGZPJMESA-N    		 O[C]1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4; c1c
    cc(cc1)c2ccc(cc2)C3(CN4CCC3CC4)O; c1ccc(
    cc1)c2ccc(cc2)[C@]3(CN4CCC3CC4)O; O[C@@]
    1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4    		 (3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol
    7540
    652
    CHEMBL3360975
    ZINC000114616428    		 2 C28 H29 Cl N2 O3 S InChI=1S/C28H29ClN2O3S/c1
    -27(2,23-11-6-7-12-24(23)
    29)26-30-25(28(3,4)32)18-
    31(26)21-15-13-19(14-16-2
    1)20-9-8-10-22(17-20)35(5
    ,33)34/h6-18,32H,1-5H3;
    JLPURTXCSILYLW-UHFFFAOYSA-N    		 CC(C)(c1ccccc1Cl)c2nc(cn2c3ccc(cc3)c4ccc
    c(c4)S(=O)(=O)C)C(C)(C)O; CC(C)(O)c1cn(c
    2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)c(n1)C(C
    )(C)c4ccccc4Cl; O=S(=O)(c4cccc(c1ccc(cc1
    )n2cc(nc2C(c3ccccc3Cl)(C)C)C(O)(C)C)c4)C    		 2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol
    7541
    653
    DB04246    		 2 C22 H22 N5 O InChI=1S/C22H21N5O/c23-9-
    8-13-10-16(14-4-2-1-3-5-1
    4)20(28)17(11-13)22-26-18
    -7-6-15(21(24)25)12-19(18
    )27-22/h1-7,10-12,28H,8-9
    ,23H2,(H3,24,25)(H,26,27)
    /p+1;
    YYUZFCLHOQHMPT-UHFFFAOYSA-O    		 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(CC[NH3
    +])cc(c3[O-])c4ccccc4; [O-]c4c(c1ccccc1)
    cc(cc4c3nc2cc(ccc2n3)\C(=[NH2+])N)CC[NH3
    +]; c1ccc(cc1)c2cc(cc(c2[O-])c3[nH]c4ccc
    (cc4n3)C(=[NH2+])N)CC[NH3+]    		 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE;
    CRA_23653
    7542
    654
    CHEMBL66526
    DB03030
    ZINC000012502986    		 2 C15 H14 N2 S InChI=1S/C15H14N2S/c1-12-
    4-6-13(7-5-12)9-17-10-14(
    16-11-17)15-3-2-8-18-15/h
    2-8,10-11H,9H2,1H3;
    UMOFOLLUKPBVQG-UHFFFAOYSA-N    		 Cc1ccc(cc1)Cn2cc(nc2)c3cccs3; n1cn(cc1c2
    sccc2)Cc3ccc(cc3)C; Cc1ccc(Cn2cnc(c2)c3s
    ccc3)cc1    		 4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE
    7543
    655
    CHEMBL303992
    DB02526
    ZINC000012354873    		 2 C19 H20 N4 O2 InChI=1S/C19H20N4O2/c20-1
    8(21)11-8-9-14-15(10-11)2
    3-19(22-14)13-6-3-7-16(17
    (13)24)25-12-4-1-2-5-12/h
    3,6-10,12,24H,1-2,4-5H2,(
    H3,20,21)(H,22,23);
    WCFWDBPDMBXMTQ-UHFFFAOYSA-N    		 [O-]c4c(OC1CCCC1)cccc4c3nc2cc(ccc2n3)\C(
    =[NH2+])N; c1cc(c(c(c1)OC2CCCC2)[O-])c3[
    nH]c4ccc(cc4n3)C(=[NH2+])N; NC(=[NH2+])c
    1ccc2[nH]c(nc2c1)c3cccc(OC4CCCC4)c3[O-]    		 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE;
    CRA_10655
    7544
    656
    CHEMBL64676
    DB04470
    ZINC000002047593    		 2 C18 H20 N4 O2 InChI=1S/C18H20N4O2/c1-10
    (2)9-24-15-5-3-4-12(16(15
    )23)18-21-13-7-6-11(17(19
    )20)8-14(13)22-18/h3-8,10
    ,23H,9H2,1-2H3,(H3,19,20)
    (H,21,22);
    HSHVHNIOQTZSOQ-UHFFFAOYSA-N    		 CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C
    (=[NH2+])N; CC(C)COc1cccc(c1[O-])c2[nH]c
    3ccc(cc3n2)C(N)=[NH2+]; [O-]c3c(OCC(C)C)
    cccc3c2nc1cc(ccc1n2)\C(=[NH2+])N    		 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE;
    CRA_10656
    7545
    657
    CHEMBL744
    DB00740
    ZINC000000006481    		 9 C8 H5 F3 N2 O S InChI=1S/C8H5F3N2OS/c9-8(
    10,11)14-4-1-2-5-6(3-4)15
    -7(12)13-5/h1-3H,(H2,12,1
    3);
    FTALBRSUTCGOEG-UHFFFAOYSA-N    		 Nc1sc2cc(OC(F)(F)F)ccc2n1; c12cc(OC(F)(F
    )F)ccc1nc(N)s2; c1cc2c(cc1OC(F)(F)F)sc(n
    2)N    		 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;
    Riluzole
    7546
    658    		 2 C15 H14 Cl N5 InChI=1S/C15H14ClN5/c1-10
    -9-11(2)21(20-10)15-17-8-
    7-14(19-15)18-13-5-3-12(1
    6)4-6-13/h3-9H,1-2H3,(H,1
    7,18,19);
    MYCRDMLFNQGDBT-UHFFFAOYSA-N    		 n2ccc(Nc1ccc(Cl)cc1)nc2n3c(cc(n3)C)C; Cc
    1cc(n(n1)c2nccc(n2)Nc3ccc(cc3)Cl)C; Cc1c
    c(C)n(n1)c2nccc(Nc3ccc(Cl)cc3)n2    		 N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine
    7547
    659
    ZINC000098208534    		 1 C26 H24 F2 N6 O5 InChI=1S/C26H24F2N6O5/c1-
    29-23-20-24(32-11-31-23)3
    4(12-33-20)26-22(37)19(28
    )18(39-26)3-2-8-30-25(38)
    16-9-14(10-17(35)21(16)36
    )13-4-6-15(27)7-5-13/h2-7
    ,9-12,18-19,22,26,35-37H,
    8H2,1H3,(H,30,38)(H,29,31
    ,32)/b3-2+/t18-,19+,22-,2
    6-/m1/s1;
    ZHVVVGDBOITDFN-UJYAWEMASA-N    		 CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)
    c4cc(cc(c4O)O)c5ccc(cc5)F)F)O; CNc1ncnc2
    n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c
    4O)c5ccc(F)cc5)[CH](F)[CH]3O; CNc1c2c(nc
    n1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)/C=
    C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)F)O;
    Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C
    5OC(n4cnc3c(ncnc34)NC)C(O)C5F; CNc1ncnc2
    n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(c
    c(O)c4O)c5ccc(F)cc5)[C@H](F)[C@H]3O    		 N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
    7548
    65A
    ZINC000206123846    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c1-11
    -16-17(12-7-5-6-8-15(12)2
    5-4)18-13(21-19(16)23-22-
    11)9-20(2,3)10-14(18)24/h
    5-8H,9-10H2,1-4H3,(H,21,2
    2,23);
    VDLDHQANIGAJCG-UHFFFAOYSA-N    		 Cc1c2c(c3c(nc2[nH]n1)CC(CC3=O)(C)C)c4ccc
    cc4OC; c3(C)c2c(c1ccccc1OC)c4C(=O)CC(C)(
    Cc4nc2nn3)C; COc1ccccc1c2c3C(=O)CC(C)(C)
    Cc3nc4[nH]nc(C)c24    		 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one;
    BRD3937
    7549
    65B
    CHEMBL308954
    DB06414
    ZINC000000602632    		 4 C20 H15 Br N6 O InChI=1S/C20H15BrN6O/c1-1
    1-7-14(10-23)8-12(2)17(11
    )28-19-16(21)18(24)26-20(
    27-19)25-15-5-3-13(9-22)4
    -6-15/h3-8H,1-2H3,(H3,24,
    25,26,27);
    PYGWGZALEOIKDF-UHFFFAOYSA-N    		 N#Cc3cc(c(Oc1nc(nc(c1Br)N)Nc2ccc(C#N)cc2
    )c(c3)C)C; Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3
    )C#N)nc(N)c2Br)C#N; Cc1cc(cc(c1Oc2c(c(nc
    (n2)Nc3ccc(cc3)C#N)N)Br)C)C#N    		 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE;
    Etravine;
    Etravirine
    7550
    65C
    CHEMBL412142
    ZINC000029053046    		 3 C22 H18 Cl2 N8 InChI=1S/C22H18Cl2N8/c1-1
    3-10-29-21(31-13)17-12-30
    -22(32-20(17)16-4-3-15(23
    )8-18(16)24)27-7-6-26-19-
    5-2-14(9-25)11-28-19/h2-5
    ,8,10-12H,6-7H2,1H3,(H,26
    ,28)(H,29,31)(H,27,30,32);
    AQGNHMOJWBZFQQ-UHFFFAOYSA-N    		 c4nc(c2c(c1ccc(Cl)cc1Cl)nc(nc2)NCCNc3ccc
    (cn3)C#N)nc4C; Cc1c[nH]c(n1)c2cnc(NCCNc3
    ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl; Cc1c[nH]c
    (n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn
    4)C#N    		 CHIR99021;
    6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile
    7551
    65D
    CHEMBL277346
    ZINC000001632635    		 1 C15 H22 O5 InChI=1S/C15H22O5/c1-2-3-
    4-5-6-7-8-20-15(19)11-9-1
    2(16)14(18)13(17)10-11/h9
    -10,16-18H,2-8H2,1H3;
    NRPKURNSADTHLJ-UHFFFAOYSA-N    		 CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O; Oc1c(O)
    cc(C(OCCCCCCCC)=O)cc1O; CCCCCCCCOC(=O)c1
    cc(O)c(O)c(O)c1    		 octyl 3,4,5-trihydroxybenzoate;
    Octyl gallate
    7552
    65H
    CHEMBL4226465
    ZINC000584905292    		 1 C15 H17 N5 O S InChI=1S/C15H17N5OS/c1-8-
    11-12(16)18-15(17)19-13(1
    1)20(2)14(8)22-10-6-4-9(2
    1-3)5-7-10/h4-7H,1-3H3,(H
    4,16,17,18,19);
    OKWZEJPRXOZLRD-UHFFFAOYSA-N    		 Cc1c2c(nc(nc2n(c1Sc3ccc(cc3)OC)C)N)N; c1
    2nc(nc(c1c(C)c(n2C)Sc3ccc(OC)cc3)N)N; CO
    c1ccc(Sc2n(C)c3nc(N)nc(N)c3c2C)cc1    		 6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
    7553
    65I    		 8 C22 H44 N O8 P InChI=1S/C22H44NO8P/c1-3-
    5-7-8-9-10-11-13-15-22(25
    )31-20(18-28-21(24)14-12-
    6-4-2)19-30-32(26,27)29-1
    7-16-23/h20H,3-19,23H2,1-
    2H3,(H,26,27)/t20-/m1/s1;
    WTEUZJKVOKXZKR-HXUWFJFHSA-N    		 CCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O
    )OCCN; CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC
    C)CO[P](O)(=O)OCCN; CCCCCCCCCCC(=O)O[CH]
    (COC(=O)CCCCC)CO[P](O)(=O)OCCN; CCCCCCCC
    CCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)(O)OCC
    N; NCCOP(OCC(COC(=O)CCCCC)OC(=O)CCCCCCCC
    CC)(O)=O    		 (9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate
    7554
    65J
    CHEMBL4227124
    ZINC000584905315    		 1 C16 H19 N5 O S InChI=1S/C16H19N5OS/c1-4-
    21-14-12(13(17)19-16(18)2
    0-14)9(2)15(21)23-11-7-5-
    6-10(8-11)22-3/h5-8H,4H2,
    1-3H3,(H4,17,18,19,20);
    ULDSMDKWSKBCEI-UHFFFAOYSA-N    		 CCn1c(Sc2cccc(OC)c2)c(C)c3c(N)nc(N)nc13;
    CCn1c2c(c(c1Sc3cccc(c3)OC)C)c(nc(n2)N)N
    ; c12n(CC)c(c(c1c(N)nc(n2)N)C)Sc3cc(ccc3
    )OC    		 7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
    7555
    65K
    CHEMBL178387
    ZINC000004202339    		 0 C8 H8 N2 O2 InChI=1S/C8H8N2O2/c9-7(10
    )5-1-3-6(4-2-5)8(11)12/h1
    -4H,(H3,9,10)(H,11,12);
    OPMDVIDBSGETBB-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)C(O)=O; C(c1ccc(/C(N)=N)
    cc1)(=O)O; c1cc(ccc1C(=N)N)C(=O)O; [H]/N
    =C(/c1ccc(cc1)C(=O)O)\N    		 4-carbamimidoylbenzoic acid
    7556
    65L
    CHEMBL5088480    		 3 C23 H23 F N6 O2 InChI=1S/C23H23FN6O2/c24-
    19-11-17(30-10-7-16(14-31
    )29-30)2-3-20(19)27-22-12
    -21-15(13-26-22)1-4-23(28
    -21)32-18-5-8-25-9-6-18/h
    1-4,7,10-13,18,25,31H,5-6
    ,8-9,14H2,(H,26,27);
    DSHAIQLEQCKJIR-UHFFFAOYSA-N    		 c1cc(c(cc1n2ccc(n2)CO)F)Nc3cc4c(ccc(n4)O
    C5CCNCC5)cn3; OCc1ccn(n1)c2ccc(Nc3cc4nc(
    OC5CCNCC5)ccc4cn3)c(F)c2    		 [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol
    7557
    65M
    CHEMBL5085957    		 1 C15 H17 N3 O3 S InChI=1S/C15H17N3O3S/c1-1
    8(11-12-6-3-2-4-7-12)15(1
    9)17-13-8-5-9-14(10-13)22
    (16,20)21/h2-10H,11H2,1H3
    ,(H,17,19)(H2,16,20,21);
    HSRTVRBOFWARDD-UHFFFAOYSA-N    		 CN(Cc1ccccc1)C(=O)Nc2cccc(c2)[S](N)(=O)=
    O; O=S(N)(=O)c1cc(NC(=O)N(C)Cc2ccccc2)cc
    c1; CN(Cc1ccccc1)C(=O)Nc2cccc(c2)S(=O)(=
    O)N    		 3-{[benzyl(methyl)carbamoyl]amino}benzene-1-sulfonamide
    7558
    65N
    ZINC000584905242    		 1 C15 H13 F3 N6 O InChI=1S/C15H13F3N6O/c1-2
    4(8-2-4-9(5-3-8)25-15(16,
    17)18)11-7-6-10-12(22-11)
    13(19)23-14(20)21-10/h2-7
    H,1H3,(H4,19,20,21,23);
    JEGBSKQTMYWCPV-UHFFFAOYSA-N    		 CN(c1ccc(cc1)OC(F)(F)F)c2ccc3c(n2)c(nc(n
    3)N)N; c13nc(nc(c1nc(N(c2ccc(OC(F)(F)F)c
    c2)C)cc3)N)N; CN(c1ccc(OC(F)(F)F)cc1)c2c
    cc3nc(N)nc(N)c3n2    		 N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine
    7559
    65O
    ZINC000584905189    		 1 C17 H14 N4 S2 InChI=1S/C17H14N4S2/c1-9-
    13-14(18)20-17(19)21-15(1
    3)23-16(9)22-12-8-4-6-10-
    5-2-3-7-11(10)12/h2-8H,1H
    3,(H4,18,19,20,21);
    DSWPJTXRDPNDRO-UHFFFAOYSA-N    		 Cc1c(Sc2cccc3ccccc23)sc4nc(N)nc(N)c14; c
    12nc(nc(c1c(C)c(s2)Sc4c3ccccc3ccc4)N)N;
    Cc1c2c(nc(nc2sc1Sc3cccc4c3cccc4)N)N    		 5-methyl-6-(naphthalen-1-ylsulfanyl)thieno[2,3-d]pyrimidine-2,4-diamine
    7560
    65P
    ZINC000207550478    		 4 C31 H32 F2 N2 O4 InChI=1S/C31H32F2N2O4/c1-
    17-20-7-6-14-38-25(20)11-
    9-21(17)27-22-12-13-35(16
    -19-8-10-23(32)24(33)15-1
    9)29(22)34-18(2)26(27)28(
    30(36)37)39-31(3,4)5/h8-1
    3,15,28H,6-7,14,16H2,1-5H
    3,(H,36,37)/t28-/m0/s1;
    FCHYUVWFDGOTFV-NDEPHWFRSA-N    		 Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCC
    c5c4C)c1[C@H](OC(C)(C)C)C(O)=O; Cc1c(ccc
    2c1CCCO2)c3c4ccn(c4nc(c3[C@@H](C(=O)O)OC
    (C)(C)C)C)Cc5ccc(c(c5)F)F; Cc1c(ccc2c1CC
    CO2)c3c4ccn(c4nc(c3C(C(=O)O)OC(C)(C)C)C)
    Cc5ccc(c(c5)F)F; Cc1nc2n(Cc3ccc(F)c(F)c3
    )ccc2c(c4ccc5OCCCc5c4C)c1[CH](OC(C)(C)C)
    C(O)=O; c1cc(F)c(cc1Cn3c2nc(C)c(c(c2cc3)
    c5ccc4OCCCc4c5C)C(OC(C)(C)C)C(=O)O)F    		 (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
    7561
    65Q
    ZINC000584905178    		 1 C14 H11 F3 N4 O S2 InChI=1S/C14H11F3N4OS2/c1
    -6-9-10(18)20-13(19)21-11
    (9)24-12(6)23-8-4-2-3-7(5
    -8)22-14(15,16)17/h2-5H,1
    H3,(H4,18,19,20,21);
    DAABFILHHVUIKM-UHFFFAOYSA-N    		 Cc1c(Sc2cccc(OC(F)(F)F)c2)sc3nc(N)nc(N)c
    13; c23sc(Sc1cc(OC(F)(F)F)ccc1)c(c2c(N)n
    c(n3)N)C; Cc1c2c(nc(nc2sc1Sc3cccc(c3)OC(
    F)(F)F)N)N    		 5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
    7562
    65R
    CHEMBL4251324
    ZINC000146306210    		 2 C24 H28 N4 O2 S InChI=1S/C24H28N4O2S/c29-
    23(28-24-27-22(17-31-24)2
    0-8-12-26-13-9-20)16-19-3
    -1-5-21(15-19)30-14-2-4-1
    8-6-10-25-11-7-18/h1,3,5,
    8-9,12-13,15,17-18,25H,2,
    4,6-7,10-11,14,16H2,(H,27
    ,28,29);
    IMDMAPNWXDTADU-UHFFFAOYSA-N    		 c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)
    c4ccncc4; c2c(OCCCC1CCNCC1)cccc2CC(=O)Nc
    3nc(cs3)c4ccncc4; O=C(Cc1cccc(OCCCC2CCNC
    C2)c1)Nc3scc(n3)c4ccncc4    		 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
    7563
    65S
    CHEMBL1162543
    ZINC000001583794    		 1 C3 H3 F O3 InChI=1S/C3H3FO3/c4-1-2(5
    )3(6)7/h1H2,(H,6,7);
    CXABZTLXNODUTD-UHFFFAOYSA-N    		 OC(=O)C(=O)CF; OC(=O)C(CF)=O; C(C(=O)C(=
    O)O)F    		 3-fluoro-2-oxopropanoic acid
    7564
    65T    		 0 C9 H10 N2 O5 S InChI=1S/C9H10N2O5S/c10-1
    7(14,15)8-3-1-7(2-4-8)6-1
    6-11-5-9(12)13/h1-5H,6H2,
    (H,12,13)(H2,10,14,15)/b1
    1-5-;
    GXYBLSAGRYTVJO-WZUFQYTHSA-N    		 N[S](=O)(=O)c1ccc(CON=CC(O)=O)cc1; c1cc(
    ccc1CO/N=C/C(=O)O)S(=O)(=O)N; c1cc(ccc1C
    ON=CC(=O)O)S(=O)(=O)N; N[S](=O)(=O)c1ccc
    (CO\N=C/C(O)=O)cc1    		 (2E)-2-[(4-sulfamoylphenyl)methoxyimino]ethanoic acid
    7565
    65U
    CHEMBL3785703
    ZINC000221454462    		 2 C21 H19 N3 O4 InChI=1S/C21H19N3O4/c1-24
    -18-9-5-6-10-19(18)27-13-
    17(21(24)26)22-20(25)16-1
    2-15(28-23-16)11-14-7-3-2
    -4-8-14/h2-10,12,17H,11,1
    3H2,1H3,(H,22,25)/t17-/m0
    /s1;
    KNOUWGGQMADIBV-KRWDZBQOSA-N    		 CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3cc(Cc4
    ccccc4)on3; CN1C(=O)[CH](COc2ccccc12)NC(
    =O)c3cc(Cc4ccccc4)on3; c1(ccccc1)Cc4cc(C
    (NC3COc2ccccc2N(C)C3=O)=O)no4; CN1c2cccc
    c2OCC(C1=O)NC(=O)c3cc(on3)Cc4ccccc4; CN1
    c2ccccc2OC[C@@H](C1=O)NC(=O)c3cc(on3)Cc4
    ccccc4    		 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
    7566
    65V
    CHEMBL3917143
    ZINC000230842070    		 6 C24 H15 F N4 O4 InChI=1S/C24H15FN4O4/c25-
    18-12-15(7-10-22(18)30)29
    -13-21(27-28-29)20-9-8-17
    -19(26-20)5-2-6-23(17)33-
    16-4-1-3-14(11-16)24(31)3
    2/h1-13,30H,(H,31,32);
    RXHQCISHMPQZDT-UHFFFAOYSA-N    		 OC(=O)c1cccc(Oc2cccc3nc(ccc23)c4cn(nn4)c
    5ccc(O)c(F)c5)c1; c1cc(cc(c1)Oc2cccc3c2c
    cc(n3)c4cn(nn4)c5ccc(c(c5)F)O)C(=O)O; c5
    (n4cc(c1nc2c(cc1)c(ccc2)Oc3cc(ccc3)C(=O)
    O)nn4)cc(c(cc5)O)F    		 3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
    7567
    65W
    CHEMBL1600564
    ZINC000001567038    		 3 C20 H18 O3 InChI=1S/C20H18O3/c1-20(2
    ,19(21)22)23-16-12-10-15(
    11-13-16)18-9-5-7-14-6-3-
    4-8-17(14)18/h3-13H,1-2H3
    ,(H,21,22);
    JTWKEZBNKHBDAW-UHFFFAOYSA-N    		 O=C(C(C)(C)Oc1ccc(cc1)c3c2ccccc2ccc3)O;
    CC(C)(C(=O)O)Oc1ccc(cc1)c2cccc3c2cccc3;
    CC(C)(Oc1ccc(cc1)c2cccc3ccccc23)C(O)=O    		 2-methyl-2-[4-(naphthalen-1-yl)phenoxy]propanoic acid
    7568
    65X
    CHEMBL3959018
    ZINC000205465613    		 2 C21 H19 Cl N6 InChI=1S/C21H19ClN6/c22-1
    5-9-10-17-16(13-15)18(14-
    7-3-1-4-8-14)19(20-24-26-
    27-25-20)21(23-17)28-11-5
    -2-6-12-28/h1,3-4,7-10,13
    H,2,5-6,11-12H2,(H,24,25,
    26,27);
    FXEKONNOBJEKPB-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3cc(ccc3nc(c2c4[nH]nnn4)N5C
    CCCC5)Cl; c2(c(c1nnnn1)c(nc3ccc(cc23)Cl)
    N4CCCCC4)c5ccccc5; Clc1ccc2nc(N3CCCCC3)c
    (c4[nH]nnn4)c(c5ccccc5)c2c1    		 6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline
    7569
    65Y
    ZINC000205465675    		 1 C22 H22 Cl N O2 InChI=1S/C22H22ClNO2/c1-1
    2(2)14-6-5-7-15(10-14)19-
    17-11-16(23)8-9-18(17)24-
    21(13(3)4)20(19)22(25)26/
    h5-13H,1-4H3,(H,25,26);
    XQQNZRIFDBMKDY-UHFFFAOYSA-N    		 CC(C)c1cccc(c1)c2c3cc(Cl)ccc3nc(C(C)C)c2
    C(O)=O; c2c3c(c1cccc(C(C)C)c1)c(c(C(C)C)
    nc3ccc2Cl)C(=O)O; CC(C)c1cccc(c1)c2c3cc(
    ccc3nc(c2C(=O)O)C(C)C)Cl    		 6-Chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid
    7570
    65Z
    CHEMBL3971182
    ZINC000205463719    		 1 C21 H18 Cl2 N2 O2 InChI=1S/C21H18Cl2N2O2/c2
    2-14-11-15-17(13-7-3-1-4-
    8-13)18(21(26)27)20(24-19
    (15)16(23)12-14)25-9-5-2-
    6-10-25/h1,3-4,7-8,11-12H
    ,2,5-6,9-10H2,(H,26,27);
    CXDOFNPXCPTGNV-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3cc(cc(c3nc(c2C(=O)O)N4CCCC
    C4)Cl)Cl; OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1c
    3ccccc3)N4CCCCC4; N1(CCCCC1)c2nc4c(cc(cc
    4c(c2C(=O)O)c3ccccc3)Cl)Cl    		 6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid
    7571
    660
    ZINC000584905326    		 2 C16 H26 N2 O16 P2 InChI=1S/C16H26N2O16P2/c1
    9-3-6-10(21)13(24)12(23)8
    (32-6)5-35(27,28)34-36(29
    ,30)31-4-7-11(22)14(25)15
    (33-7)18-2-1-9(20)17-16(1
    8)26/h1-2,6-8,10-15,19,21
    -25H,3-5H2,(H,27,28)(H,29
    ,30)(H,17,20,26)/t6-,7-,8
    -,10-,11-,12+,13+,14-,15-
    /m1/s1;
    WUPLBUVQIJIOHV-RIDHHKDKSA-N    		 OC[CH]1O[CH](C[P](O)(=O)O[P](O)(=O)OC[CH
    ]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[C
    H](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](C[P](
    O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)
    [C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](
    O)[C@@H]1O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)
    COP(=O)(O)OP(=O)(CC3C(C(C(C(O3)CO)O)O)O)
    O)O)O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)OP(=O)(C[C@@H]3[C
    @@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)
    O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphinic acid;
    UDP-glucose phosphonate
    7572
    661    		 2 C7 H18 O18 P4 InChI=1S/C7H18O18P4/c8-5-
    3(1-21-26(9,10)11)23-4(2-
    22-27(12,13)14)6(24-28(15
    ,16)17)7(5)25-29(18,19)20
    /h3-8H,1-2H2,(H2,9,10,11)
    (H2,12,13,14)(H2,15,16,17
    )(H2,18,19,20)/t3-,4+,5-,
    6+,7+/m0/s1;
    MPSXELYGZWCBKU-PJEQPVAWSA-N    		 O[C@H]1[C@H](CO[P](O)(O)=O)O[C@H](CO[P](
    O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](
    O)(O)=O; C([C@H]1[C@@H]([C@H]([C@@H]([C@
    H](O1)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)
    O)OP(=O)(O)O; C(C1C(C(C(C(O1)COP(=O)(O)O
    )OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O; O[C
    H]1[CH](CO[P](O)(O)=O)O[CH](CO[P](O)(O)=
    O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O    		 beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate;
    [(2S,3S,4R,5R,6R)-3-oxidanyl-4,5-diphosphonooxy-6-(phosphonooxymethyl)oxan-2-yl]methyl dihydrogen phosphate
    7573
    662
    ZINC000098208535    		 1 C29 H31 F N6 O5 InChI=1S/C29H31FN6O5/c1-3
    -10-31-26-23-27(34-14-33-
    26)36(15-35-23)29-24(38)1
    6(2)22(41-29)5-4-11-32-28
    (40)20-12-18(13-21(37)25(
    20)39)17-6-8-19(30)9-7-17
    /h4-9,12-16,22,24,29,37-3
    9H,3,10-11H2,1-2H3,(H,32,
    40)(H,31,33,34)/b5-4+/t16
    -,22+,24+,29+/m0/s1;
    LOQQCXYJTZBLGY-SPGAZLGQSA-N    		 CCCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=
    O)c4cc(cc(c4O)O)c5ccc(cc5)F)C)O; CCCNc1n
    cnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc
    (O)c4O)c5ccc(F)cc5)[CH](C)[CH]3O; CCCNc1
    c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](
    O3)/C=C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F
    )C)O; CCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](\
    C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@
    H](C)[C@H]3O; Fc1ccc(cc1)c2cc(c(O)c(O)c2
    )C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCC)C(
    O)C5C    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide
    7574
    663
    ZINC000016052347    		 1 C23 H18 Cl3 N5 O3 S InChI=1S/C23H18Cl3N5O3S/c
    1-31-6-5-27-18(31)7-12-11
    -35-21(19(12)26)23(33)30-
    20-15(8-14(25)9-16(20)34-
    2)22(32)29-17-4-3-13(24)1
    0-28-17/h3-6,8-11H,7H2,1-
    2H3,(H,30,33)(H,28,29,32);
    WBFPCLIRIGEEBD-UHFFFAOYSA-N    		 Cn1ccnc1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)C
    l)C(=O)Nc4ccc(cn4)Cl; Clc1ccc(nc1)NC(=O)
    c2cc(Cl)cc(OC)c2NC(=O)c3scc(c3Cl)Cc4nccn
    4C; COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC
    (=O)c3scc(Cc4nccn4C)c3Cl    		 3-CHLORO-N-(4-CHLORO-2-{[(5-CHLOROPYRIDIN-2-YL)AMINO]CARBONYL}-6-METHOXYPHENYL)-4-[(1-METHYL-1H-IMIDAZOL-2-YL)METHYL]THIOPHENE-2-CARBOXAMIDE
    7575
    664
    CHEMBL1933582
    ZINC000043205093    		 1 C24 H26 F3 N7 O2 InChI=1S/C24H26F3N7O2/c1-
    32-9-11-34(12-10-32)15-3-
    4-21(36-24(25,26)27)18(13
    -15)31-23-29-7-5-17(30-23
    )20-14-16-19(33(20)2)6-8-
    28-22(16)35/h3-5,7,13-14H
    ,6,8-12H2,1-2H3,(H,28,35)
    (H,29,30,31);
    CYXABCVHENZAID-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)
    c4cc5C(=O)NCCc5n4C)c2; O=C2c1cc(n(c1CCN2
    )C)c3nc(ncc3)Nc5cc(N4CCN(C)CC4)ccc5OC(F)
    (F)F; Cn1c(cc2c1CCNC2=O)c3ccnc(n3)Nc4cc(
    ccc4OC(F)(F)F)N5CCN(CC5)C    		 1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
    7576
    665
    DB07192
    ZINC000000851723    		 1 C17 H21 Br N2 O2 InChI=1S/C17H21BrN2O2/c18
    -13-5-4-6-14(10-13)19-17(
    22)12-9-16(21)20(11-12)15
    -7-2-1-3-8-15/h4-6,10,12,
    15H,1-3,7-9,11H2,(H,19,22
    )/t12-/m0/s1;
    MVPIURCUINFSAB-LBPRGKRZSA-N    		 Brc1cccc(NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2)
    c1; Brc1cccc(NC(=O)[C@@H]2CN(C3CCCCC3)C(
    =O)C2)c1; c1cc(cc(c1)Br)NC(=O)[C@H]2CC(=
    O)N(C2)C3CCCCC3; Brc1cccc(c1)NC(=O)C3CC(
    =O)N(C2CCCCC2)C3; c1cc(cc(c1)Br)NC(=O)C2
    CC(=O)N(C2)C3CCCCC3    		 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE
    7577
    666
    DB01640
    ZINC000012500945    		 4 C24 H24 I N3 O2 InChI=1S/C24H24IN3O2/c1-1
    5-12-23(30)27-28-24(15)17
    -8-10-19(11-9-17)26-21-6-
    3-7-22(29)20(21)14-16-4-2
    -5-18(25)13-16/h2,4-5,8-1
    1,13,15,26H,3,6-7,12,14H2
    ,1H3,(H,27,30)/t15-/m1/s1;
    QNURTFDBHAQRSI-OAHLLOKOSA-N    		 C[C@@H]1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)
    CCC3)Cc4cccc(c4)I; C[CH]1CC(=O)NN=C1c2cc
    c(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2; CC1C
    C(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4c
    ccc(c4)I; O=C4NN=C(c3ccc(NC1=C(C(=O)CCC1
    )Cc2cccc(I)c2)cc3)C(C)C4; C[C@@H]1CC(=O)
    NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)
    cc2    		 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE;
    (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
    7578
    667
    CHEMBL286738
    DB02292
    ZINC000001549366    		 1 C14 H15 N O5 S InChI=1S/C14H15NO5S/c15-2
    1(17,18)20-9-6-7-11-10-4-
    2-1-3-5-12(10)14(16)19-13
    (11)8-9/h6-8H,1-5H2,(H2,1
    5,17,18);
    DSLPMJSGSBLWRE-UHFFFAOYSA-N    		 N[S](=O)(=O)Oc1ccc2C3=C(CCCCC3)C(=O)Oc2c
    1; O=S(=O)(Oc1cc2OC(=O)C3=C(c2cc1)CCCCC3
    )N; c1cc2c(cc1OS(=O)(=O)N)OC(=O)C3=C2CCC
    CC3    		 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRAN-3-O-SULFAMATE
    7579
    668
    CHEMBL3809850
    ZINC000584905299    		 4 C25 H35 Cl F3 N3 O3 InChI=1S/C25H35ClF3N3O3/c
    1-16(2)24(35,25(27,28)29)
    23(34)32-13-9-18(10-14-32
    )17-7-11-31(12-8-17)19-5-
    6-20(21(26)15-19)22(33)30
    (3)4/h5-6,15-18,35H,7-14H
    2,1-4H3/t24-/m1/s1;
    POYRTHYMXFSQBJ-XMMPIXPASA-N    		 CC(C)C(C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(
    c3)Cl)C(=O)N(C)C)(C(F)(F)F)O; CC(C)[C@@]
    (O)(C(=O)N1CCC(CC1)C2CCN(CC2)c3ccc(c(Cl)
    c3)C(=O)N(C)C)C(F)(F)F; FC(C(C(N3CCC(C1C
    CN(CC1)c2cc(Cl)c(C(N(C)C)=O)cc2)CC3)=O)(
    C(C)C)O)(F)F; CC(C)[C@@](C(=O)N1CCC(CC1)
    C2CCN(CC2)c3ccc(c(c3)Cl)C(=O)N(C)C)(C(F)
    (F)F)O; CC(C)[C](O)(C(=O)N1CCC(CC1)C2CCN
    (CC2)c3ccc(c(Cl)c3)C(=O)N(C)C)C(F)(F)F    		 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide
    7580
    669
    CHEMBL165315
    DB02316
    ZINC000012341129    		 1 C22 H21 Cl2 N O5 InChI=1S/C22H21Cl2NO5/c23
    -17-5-4-6-18(24)16(17)13-
    30-15-8-9-19-14(11-15)12-
    20(22(28)29)25(19)10-3-1-
    2-7-21(26)27/h4-6,8-9,11-
    12H,1-3,7,10,13H2,(H,26,2
    7)(H,28,29);
    JTGPYFFQVOIJKR-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)COc2ccc3c(c2)cc(n3CCCCCC(
    =O)O)C(=O)O)Cl; Clc1cccc(Cl)c1COc2cc3c(c
    c2)n(c(c3)C(=O)O)CCCCCC(=O)O; OC(=O)CCCC
    Cn1c(cc2cc(OCc3c(Cl)cccc3Cl)ccc12)C(O)=O    		 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID
    7581
    66A
    CHEMBL1614712
    ZINC000100073728    		 8 C27 H29 N5 O InChI=1S/C27H29N5O/c28-26
    -25-24(21-8-4-9-23(14-21)
    33-17-19-6-2-1-3-7-19)16-
    32(27(25)30-18-29-26)22-1
    2-20(13-22)15-31-10-5-11-
    31/h1-4,6-9,14,16,18,20,2
    2H,5,10-13,15,17H2,(H2,28
    ,29,30)/t20-,22+;
    AECDBHGVIIRMOI-GRGXKFILSA-N    		 Nc1ncnc2n(cc(c3cccc(OCc4ccccc4)c3)c12)[C
    H]5C[CH](C5)CN6CCC6; Nc1ncnc2n(cc(c3cccc
    (OCc4ccccc4)c3)c12)[C@@H]5C[C@@H](C5)CN6
    CCC6; c2(cc(OCc1ccccc1)ccc2)c6c3c(N)ncnc
    3n(C5CC(CN4CCC4)C5)c6; c1ccc(cc1)COc2ccc
    c(c2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6    		 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    7582
    66B
    ZINC000263621051    		 2 C24 H36 O3 InChI=1S/C24H36O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-20-23(25)21-18
    -19-22-24(26)27/h3-4,6-7,
    9-10,12-13,16-17H,2,5,8,1
    1,14-15,18-22H2,1H3,(H,26
    ,27)/b4-3-,7-6-,10-9-,13-
    12-,17-16+;
    SOUDNDRWZSIFBW-IIFHDYRKSA-N    		 CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CC(=O)CC
    CCC(=O)O; O=C(O)CCCCC(=O)C[C@H]=[C@H]CC[
    C@H]=[C@H]C[C@H]=CC\C=C/C\C=C/CC; CC\C=C
    /C/C=C\C\C=C/C\C=C/CC\C=C\CC(=O)CCCCC(O)
    =O; CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCCCC(O)
    =O; CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCCCC(=O
    )O    		 (8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid
    7583
    66C
    ZINC000584905260    		 0 C27 H26 N6 O3 InChI=1S/C27H26N6O3/c28-1
    4-13-24(34)32-16-18-5-1-2
    -6-20(18)26-25(21-7-3-4-8
    -23(21)32)30-31-33(26)19-
    11-9-17(10-12-19)15-22(29
    )27(35)36/h1-12,22H,13-16
    ,28-29H2,(H,35,36)/t22-/m
    0/s1;
    LNMCNCFOHZPTDX-QFIPXVFZSA-N    		 c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)c5ccc(
    cc5)CC(C(=O)O)N)C(=O)CCN; NCCC(=O)N1Cc2c
    cccc2c3n(nnc3c4ccccc14)c5ccc(C[C@H](N)C(
    O)=O)cc5; O=C(CCN)N2Cc1ccccc1c4c(c3c2ccc
    c3)nnn4c5ccc(cc5)CC(C(=O)O)N; c1ccc-2c(c
    1)CN(c3ccccc3-c4c2n(nn4)c5ccc(cc5)C[C@@H
    ](C(=O)O)N)C(=O)CCN; NCCC(=O)N1Cc2ccccc2
    c3n(nnc3c4ccccc14)c5ccc(C[CH](N)C(O)=O)c
    c5    		 4-[8-(beta-alanyl)-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl]-L-phenylalanine
    7584
    66D    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-4-6(
    2)5-8(3,9)7(10)11/h6H,4-5
    ,9H2,1-3H3,(H,10,11)/t6-,
    8+/m1/s1;
    YWAJMILGBXVJTJ-SVRRBLITSA-N    		 CC[C@@H](C)C[C@@](C)(C(=O)O)N; CC[C@@H](
    C)C[C@](C)(N)C(O)=O; CC[CH](C)C[C](C)(N)
    C(O)=O; CCC(C)CC(C)(C(=O)O)N; NC(CC(C)CC
    )(C)C(O)=O    		 (4R)-2,4-dimethyl-L-norleucine
    7585
    66E
    ZINC000014827249    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4-8-
    6(5(2)3)7(9)10/h5-6,8H,4H
    2,1-3H3,(H,9,10)/t6-/m0/s
    1;
    QHRMEJWWMGUKAM-LURJTMIESA-N    		 CCN[C@@H](C(C)C)C(O)=O; CCNC(C(C)C)C(=O)
    O; CCN[CH](C(C)C)C(O)=O; C(NC(C(O)=O)C(C
    )C)C; CCN[C@@H](C(C)C)C(=O)O    		 N-ethyl-L-valine
    7586
    66F
    CHEMBL3301601
    DB12285
    ZINC000144542146    		 4 C17 H17 F2 N5 O3 S InChI=1S/C17H17F2N5O3S/c1
    -17(9-28(26,27)24(2)16(20
    )23-17)12-7-11(4-5-13(12)
    19)22-15(25)14-6-3-10(18)
    8-21-14/h3-8H,9H2,1-2H3,(
    H2,20,23)(H,22,25)/t17-/m
    0/s1;
    YHYKUSGACIYRML-KRWDZBQOSA-N    		 c2(cc(NC(c1ncc(cc1)F)=O)ccc2F)C3(CS(=O)(
    N(C)C(N)=N3)=O)C; C[C@]1(CS(=O)(=O)N(C(=
    N1)N)C)c2cc(ccc2F)NC(=O)c3ccc(cn3)F; CN1
    C(=N[C](C)(C[S]1(=O)=O)c2cc(NC(=O)c3ccc(
    F)cn3)ccc2F)N; CN1C(=N[C@@](C)(C[S]1(=O)
    =O)c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N; CC1(C
    S(=O)(=O)N(C(=N1)N)C)c2cc(ccc2F)NC(=O)c3
    ccc(cn3)F    		 N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
    7587
    66G
    ZINC000103528802    		 0 C8 H10 N2 O3 S InChI=1S/C8H10N2O3S/c11-7
    -5(8(12)14)10-6(13-7)4-2-
    1-3-9-4/h4,9,12,14H,1-3H2
    /b8-5-/t4-/m0/s1;
    YYQJJGSCHHSVAN-MOZAQFHVSA-N    		 C1CC(NC1)C2=NC(=C(O)S)C(=O)O2; OC(/S)=C1
    /N=C(OC1=O)[C@@H]2CCCN2; O=C1OC(=N\C1=C(
    /S)O)C2NCCC2; OC(S)=C1N=C(OC1=O)[CH]2CCC
    N2; C1C[C@H](NC1)C2=N/C(=C(/O)\S)/C(=O)O
    2    		 (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidin-2-yl]-1,3-oxazol-5(4H)-one
    7588
    66H
    ZINC000200282302    		 2 C21 H18 N4 O3 InChI=1S/C21H18N4O3/c1-25
    -19(27)21(24-20(25)22,14-
    7-3-2-4-8-14)15-9-5-10-16
    (13-15)23-18(26)17-11-6-1
    2-28-17/h2-13H,1H3,(H2,22
    ,24)(H,23,26)/t21-/m1/s1;
    SOHROZVXKZYZIE-OAQYLSRUSA-N    		 CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(NC(=
    O)c4occc4)c3; [H]/N=C/1\N[C@](C(=O)N1C)(
    c2ccccc2)c3cccc(c3)NC(=O)c4ccco4; CN1C(=
    O)C(NC1=N)(c2ccccc2)c3cccc(c3)NC(=O)c4cc
    co4; C1(NC(/N(C1=O)C)=N)(c3cc(NC(c2ccco2
    )=O)ccc3)c4ccccc4; CN1C(=N)N[C](C1=O)(c2
    ccccc2)c3cccc(NC(=O)c4occc4)c3    		 N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide
    7589
    66I    		 5 C20 H23 F2 N7 O9 S InChI=1S/C20H23F2N7O9S/c2
    1-20(22)38-18-12-15(24)25
    -7-26-16(12)29(27-18)19-1
    4(32)13(31)11(37-19)6-36-
    39(34,35)28-17(33)10(23)5
    -8-1-3-9(30)4-2-8/h1-4,7,
    10-11,13-14,19-20,30-32H,
    5-6,23H2,(H,28,33)(H2,24,
    25,26)/t10-,11+,13+,14+,1
    9+/m0/s1;
    MUBAQGITUFCKMG-IFHUHSRSSA-N    		 N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C
    H]2O[CH]([CH](O)[CH]2O)n3nc(OC(F)F)c4c(N
    )ncnc34; Oc1ccc(cc1)CC(N)C(=O)NS(=O)(=O)
    OCC1OC(n2nc(OC(F)F)c3c(N)ncnc32)C(O)C1O;
    N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)O
    C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3nc(OC(F
    )F)c4c(N)ncnc34; c1cc(ccc1CC(C(=O)NS(=O)
    (=O)OCC2C(C(C(O2)n3c4c(c(ncn4)N)c(n3)OC(
    F)F)O)O)N)O; c1cc(ccc1C[C@@H](C(=O)NS(=O
    )(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4
    c(c(ncn4)N)c(n3)OC(F)F)O)O)N)O    		 {(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethoxy)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate (non-preferred name)
    7590
    66J
    CHEMBL3259832
    ZINC000144605596    		 2 C17 H17 Cl N4 O2 S2 InChI=1S/C17H17ClN4O2S2/c
    1-4-5-11-6-12(9-20-8-11)1
    4-7-13(18)15(25-14)17(2)1
    0-26(23,24)22(3)16(19)21-
    17/h6-9H,10H2,1-3H3,(H2,1
    9,21)/t17-/m0/s1;
    VKVMIZCLMUKTTA-KRWDZBQOSA-N    		 CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)C[S](=
    O)(=O)N(C)C(=N)N3; CC#Cc1cncc(c1)c2sc(c(
    Cl)c2)[C@]3(C)C[S](=O)(=O)N(C)C(=N)N3; c
    3(c2cc(c(C1(C)CS(N(\C(=N)N1)C)(=O)=O)s2)
    Cl)cc(C#CC)cnc3; CC#Cc1cc(cnc1)c2cc(c(s2
    )C3(CS(=O)(=O)N(C(=N)N3)C)C)Cl; [H]/N=C/
    1\N[C@](CS(=O)(=O)N1C)(C)c2c(cc(s2)c3cc(
    cnc3)C#CC)Cl    		 (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide
    7591
    66K
    CHEMBL3963223
    ZINC000584905160    		 2 C32 H36 F3 N5 O3 InChI=1S/C32H36F3N5O3/c1-
    22-5-8-26(19-29(22)43-27-
    9-12-40(13-10-27)31(42)24
    -4-3-11-36-20-24)37-30(41
    )23-6-7-25(28(18-23)32(33
    ,34)35)21-39-16-14-38(2)1
    5-17-39/h3-8,11,18-20,27H
    ,9-10,12-17,21H2,1-2H3,(H
    ,37,41);
    CBLZTDLZCXMNCE-UHFFFAOYSA-N    		 Cc1ccc(cc1OC2CCN(CC2)C(=O)c3cccnc3)NC(=O
    )c4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C; C1CN(
    C)CCN1Cc2ccc(cc2C(F)(F)F)C(Nc3ccc(C)c(c3
    )OC4CCN(CC4)C(=O)c5cccnc5)=O; CN1CCN(CC1
    )Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(OC4C
    CN(CC4)C(=O)c5cccnc5)c3    		 4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
    7592
    66L
    ZINC000584905218    		 1 C31 H29 F2 N5 O5 InChI=1S/C31H29F2N5O5/c32
    -20-1-3-21(4-2-20)36-29(3
    9)31(8-9-31)30(40)37-22-5
    -6-27(24(33)17-22)43-26-7
    -10-34-25-18-28(35-19-23(
    25)26)42-16-13-38-11-14-4
    1-15-12-38/h1-7,10,17-19H
    ,8-9,11-16H2,(H,36,39)(H,
    37,40);
    GGMOWJSRHCAARI-UHFFFAOYSA-N    		 Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5
    cc(OCCN6CCOCC6)ncc45)c(F)c3)cc1; C1COCCN
    1CCOc2cc3c(cn2)c(ccn3)Oc4ccc(cc4F)NC(C6(
    C(=O)Nc5ccc(F)cc5)CC6)=O; c1cc(ccc1NC(=O
    )C2(CC2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cnc
    (c5)OCCN6CCOCC6)F    		 N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
    7593
    66M
    ZINC000584905279    		 1 C20 H27 N7 O9 InChI=1S/C20H27N7O9/c21-1
    6-12-17(24-7-23-16)27(8-2
    5-12)19-14(32)13(31)15(36
    -19)18(33)22-5-3-1-2-4-10
    (28)26-9(20(34)35)6-11(29
    )30/h7-9,13-15,19,31-32H,
    1-6H2,(H,22,33)(H,26,28)(
    H,29,30)(H,34,35)(H2,21,2
    3,24)/t9-,13+,14-,15+,19-
    /m1/s1;
    MMQKVHWBTLHGSP-ZXQBGJJXSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)
    [C@H]3O)C(=O)NCCCCCC(=O)N[C@H](CC(O)=O)C
    (O)=O; n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCC
    CC(=O)NC(CC(=O)O)C(O)=O)C(C3O)O; c1nc(c2
    c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)
    C(=O)NCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O)O)
    O)N; Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[
    CH]3O)C(=O)NCCCCCC(=O)N[CH](CC(O)=O)C(O)
    =O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NC
    CCCCC(=O)NC(CC(=O)O)C(=O)O)O)O)N    		 (2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name)
    7594
    66N
    ZINC000002046876    		 0 C3 H8 N2 O InChI=1S/C3H8N2O/c1-2(4)3
    (5)6/h2H,4H2,1H3,(H2,5,6)
    /t2-/m0/s1;
    HQMLIDZJXVVKCW-REOHCLBHSA-N    		 CC(C(=O)N)N; C[C@H](N)C(N)=O; O=C(C(N)C)
    N; C[CH](N)C(N)=O; C[C@@H](C(=O)N)N    		 L-alaninamide
    7595
    66O
    ZINC000003870036    		 0 C6 H12 O5 InChI=1S/C6H12O5/c1-2-3(7
    )4(8)5(9)6(10)11-2/h2-10H
    ,1H3/t2-,3+,4-,5-,6+/m0/s
    1;
    SHZGCJCMOBCMKK-BYIBVSMXSA-N    		 C[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@
    H]1O; C1(C(C(C(O)C(C)O1)O)O)O; CC1C(C(C(
    C(O1)O)O)O)O; C[C@H]1[C@H](C([C@@H]([C@@
    H](O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH]
    (O)[CH]1O    		 alpha-L-6-dexoy-gulopyranose;
    alpha-L-6-dexoy-gulose;
    L-6-dexoy-gulose;
    6-dexoy-gulose;
    alpha-L-Fucopyranose;
    6-deoxy-alpha-L-gulopyranose
    7596
    66P
    CHEMBL3780091    		 2 C18 H21 N5 O InChI=1S/C18H21N5O/c19-11
    -5-7-12(8-6-11)21-15-9-10
    -20-18(24)16(15)17-22-13-
    3-1-2-4-14(13)23-17/h1-4,
    9-12H,5-8,19H2,(H,22,23)(
    H2,20,21,24)/t11-,12+;
    JLWGOAGEDWMEBT-TXEJJXNPSA-N    		 N[C@H]1CC[C@H](CC1)NC2=C(C(=O)NC=C2)c3[n
    H]c4ccccc4n3; C=1(C=CNC(=O)C=1c2nc3c(n2)
    cccc3)NC4CCC(CC4)N; c1ccc2c(c1)[nH]c(n2)
    C3=C(C=CNC3=O)NC4CCC(CC4)N; N[CH]1CC[CH]
    (CC1)NC2=C(C(=O)NC=C2)c3[nH]c4ccccc4n3    		 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one;
    4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one
    7597
    66R
    CHEMBL1222013
    ZINC000057316927    		 1 C30 H31 F N4 O3 InChI=1S/C30H31FN4O3/c1-3
    8-27-11-10-19(16-20(27)18
    -34-12-14-35(15-13-34)26-
    9-5-3-7-23(26)31)28-29-22
    (17-25(33-28)30(36)37)21-
    6-2-4-8-24(21)32-29/h2-11
    ,16,25,28,32-33H,12-15,17
    -18H2,1H3,(H,36,37)/t25-,
    28+/m0/s1;
    FUHCEERDBRGPQZ-LBNVMWSVSA-N    		 COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)C4c5c(c6
    ccccc6[nH]5)CC(N4)C(=O)O; c1cccc(c1N2CCN
    (CC2)Cc3c(OC)ccc(c3)C5c4nc6c(c4CC(N5)C(O
    )=O)cccc6)F; COc1ccc(cc1CN2CCN(CC2)c3ccc
    cc3F)[C@@H]4c5c(c6ccccc6[nH]5)C[C@H](N4)
    C(=O)O; COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)
    [CH]4N[CH](Cc5c4[nH]c6ccccc56)C(O)=O; CO
    c1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@H]4N[C@
    @H](Cc5c4[nH]c6ccccc56)C(O)=O    		 trans-Ned 19;
    (1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxy lic acid
    7598
    66S
    ZINC000140535947    		 3 C19 H37 N2 O8 P S InChI=1S/C19H37N2O8PS/c1-
    4-5-6-7-8-9-16(23)31-13-1
    2-20-15(22)10-11-21-18(25
    )17(24)19(2,3)14-29-30(26
    ,27)28/h17,24H,4-14H2,1-3
    H3,(H,20,22)(H,21,25)(H2,
    26,27,28)/t17-/m0/s1;
    JIQRMRIKUIPMRV-KRWDZBQOSA-N    		 CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO
    P(=O)(O)O)O; P(=O)(O)(OCC(C)(C)C(O)C(=O)
    NCCC(=O)NCCSC(=O)CCCCCCC)O; CCCCCCCC(=O)
    SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(
    O)=O; CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H
    ](C(C)(C)COP(=O)(O)O)O; CCCCCCCC(=O)SCCN
    C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=
    O    		 S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
    7599
    66T
    CHEMBL3348846
    DB18442
    ZINC000095616598    		 8 C26 H33 N5 O3 InChI=1S/C26H33N5O3/c1-17
    -15-31(16-18(2)27-17)22-9
    -6-20(7-10-22)26(32)28-25
    -13-21(29-30-25)8-5-19-11
    -23(33-3)14-24(12-19)34-4
    /h6-7,9-14,17-18,27H,5,8,
    15-16H2,1-4H3,(H2,28,29,3
    0,32)/t17-,18+;
    VRQMAABPASPXMW-HDICACEKSA-N    		 CC1CN(CC(N1)C)c2ccc(cc2)C(=O)Nc3cc(n[nH]
    3)CCc4cc(cc(c4)OC)OC; C[C@@H]1CN(C[C@@H]
    (N1)C)c2ccc(cc2)C(=O)Nc3cc(n[nH]3)CCc4cc
    (cc(c4)OC)OC; COc1cc(CCc2cc([nH]n2)NC(=O
    )c3ccc(cc3)N4C[CH](C)N[CH](C)C4)cc(OC)c1
    ; COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N
    4C[C@@H](C)N[C@@H](C)C4)cc(OC)c1; O=C(c2
    ccc(N1CC(NC(C)C1)C)cc2)Nc3cc(nn3)CCc4cc(
    OC)cc(OC)c4    		 N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
    7600
    66U
    ZINC000584905311    		 1 C7 H15 N O5 InChI=1S/C7H15NO5/c8-3-2(
    1-9)4(10)6(12)7(13)5(3)11
    /h2-7,9-13H,1,8H2/t2-,3-,
    4+,5+,6-,7-/m0/s1;
    SWVTZDDSAFUTKS-DBTJYCMPSA-N    		 C(C1C(C(C(C(C1O)O)O)O)N)O; C([C@H]1[C@@H
    ]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N)O;
    N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]
    (O)[C@H]1CO; C1(O)C(CO)C(C(C(C1O)O)O)N;
    N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1C
    O    		 (1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    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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