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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    12401
    A1A13    		 1 C19 H17 Br N O4 P InChI=1S/C19H17BrNO4P/c20
    -16-8-9-17-15(13-26(23,24
    )25)11-19(22)21(18(17)12-
    16)10-4-7-14-5-2-1-3-6-14
    /h1-6,8-12H,7,13H2,(H2,23
    ,24,25)/b10-4-;
    DMPGYOUGLIOHKL-WMZJFQQLSA-N    		 c1ccc(cc1)C/C=C\N2c3cc(ccc3C(=CC2=O)CP(=
    O)(O)O)Br; O[P](O)(=O)CC1=CC(=O)N(\C=C/C
    c2ccccc2)c3cc(Br)ccc13; O[P](O)(=O)CC1=C
    C(=O)N(C=CCc2ccccc2)c3cc(Br)ccc13; O=P(O
    )(O)CC1=CC(=O)N(/C=C\Cc2ccccc2)c2cc(Br)c
    cc21; c1ccc(cc1)CC=CN2c3cc(ccc3C(=CC2=O)
    CP(=O)(O)O)Br    		 ({7-bromo-2-oxo-1-[(1Z)-3-phenylprop-1-en-1-yl]-1,2-dihydroquinolin-4-yl}methyl)phosphonic acid
    12402
    A1A14    		 5 C17 H21 Br N O4 P InChI=1S/C17H21BrNO4P/c1-
    11-15(10-24(21,22)23)14-7
    -6-13(18)8-16(14)19(17(11
    )20)9-12-4-2-3-5-12/h6-8,
    12H,2-5,9-10H2,1H3,(H2,21
    ,22,23);
    NQLOLOZBNRHGEE-UHFFFAOYSA-N    		 CC1=C(c2ccc(cc2N(C1=O)CC3CCCC3)Br)CP(=O)
    (O)O; O=P(O)(O)CC=1c2ccc(Br)cc2N(CC2CCCC
    2)C(=O)C=1C; CC1=C(C[P](O)(O)=O)c2ccc(Br
    )cc2N(CC3CCCC3)C1=O    		 {[7-bromo-1-(cyclopentylmethyl)-3-methyl-2-oxo-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
    12403
    A1A15    		 1 C28 H21 Cl2 F2 N3 O4 InChI=1S/C28H21Cl2F2N3O4/
    c29-17-9-5-15(6-10-17)22-
    13-21(34-35(22)27(39)28(3
    1,32)14-23(36)37)25-24(16
    -7-11-18(30)12-8-16)19-3-
    1-2-4-20(19)33-26(25)38/h
    1-12,21-22,34H,13-14H2,(H
    ,33,38)(H,36,37)/t21-,22+
    /m1/s1;
    ACPUWFWQFZQIMD-YADHBBJMSA-N    		 c1ccc2c(c1)C(=C(C(=O)N2)C3CC(N(N3)C(=O)C
    (CC(=O)O)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)Cl;
    OC(=O)CC(F)(F)C(=O)N1N[CH](C[CH]1c2ccc(
    Cl)cc2)C3=C(c4ccc(Cl)cc4)c5ccccc5NC3=O;
    OC(=O)CC(F)(F)C(=O)N1N[C@H](C[C@H]1c2ccc
    (Cl)cc2)C3=C(c4ccc(Cl)cc4)c5ccccc5NC3=O;
    O=C(N1NC(CC1c1ccc(Cl)cc1)C1=C(c2ccc(Cl)
    cc2)c2ccccc2NC1=O)C(F)(F)CC(=O)O; c1ccc2
    c(c1)C(=C(C(=O)N2)[C@H]3C[C@H](N(N3)C(=O
    )C(CC(=O)O)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)C
    l    		 4-{(3R,5S)-5-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2-oxo-1,2-dihydroquinolin-3-yl]pyrazolidin-1-yl}-3,3-difluoro-4-oxobutanoic acid
    12404
    A1A16    		 2 C29 H31 F3 N6 O2 S InChI=1S/C29H31F3N6O2S/c1
    -3-5-24(28(40)37-9-6-25-2
    0(16-37)7-11-41-25)34-27(
    39)22-13-19(15-36-10-8-33
    -18-36)12-21(14-22)23-17-
    38(4-2)35-26(23)29(30,31)
    32/h7-8,10-14,17-18,24H,3
    -6,9,15-16H2,1-2H3,(H,34,
    39)/t24-/m0/s1;
    UFKFTBGGMLIIME-DEOSSOPVSA-N    		 CCC[C@H](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(
    CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4; FC(F)
    (F)c1nn(CC)cc1c1cc(cc(Cn2ccnc2)c1)C(=O)N
    C(CCC)C(=O)N1CCc2sccc2C1; CCC[C@@H](C(=O
    )N1CCc2c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(n
    c4C(F)(F)F)CC)Cn5ccnc5; CCCC(C(=O)N1CCc2
    c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(nc4C(F)(
    F)F)CC)Cn5ccnc5; CCC[CH](NC(=O)c1cc(Cn2c
    cnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CC
    c5sccc5C4    		 (3P)-N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(1H-imidazol-1-yl)methyl]benzamide
    12405
    A1A17    		 1 C13 H18 N4 O InChI=1S/C13H18N4O/c1-13(
    2,18)10-4-3-7-17(10)12-9-
    5-6-14-11(9)15-8-16-12/h5
    -6,8,10,18H,3-4,7H2,1-2H3
    ,(H,14,15,16)/t10-/m1/s1;
    XCKSFBNJMCSRHO-SNVBAGLBSA-N    		 CC(C)(C1CCCN1c2c3cc[nH]c3ncn2)O; CC(C)([
    C@H]1CCCN1c2c3cc[nH]c3ncn2)O; CC(C)(O)[C
    @H]1CCCN1c2ncnc3[nH]ccc23; CC(C)(O)C1CCC
    N1c1ncnc2[NH]ccc12; CC(C)(O)[CH]1CCCN1c2
    ncnc3[nH]ccc23    		 2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
    12406
    A1A18    		 1 C15 H18 F N2 O5 P InChI=1S/C15H18FN2O5P/c1-
    17-13-8-14(18-2-4-23-5-3-
    18)12(16)7-11(13)10(6-15(
    17)19)9-24(20,21)22/h6-8H
    ,2-5,9H2,1H3,(H2,20,21,22
    );
    VZPBNFNEPRZCKJ-UHFFFAOYSA-N    		 O=P(O)(O)CC1=CC(=O)N(C)c2cc(c(F)cc21)N1C
    COCC1; CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c
    (cc12)N3CCOCC3; CN1c2cc(c(cc2C(=CC1=O)CP
    (=O)(O)O)F)N3CCOCC3    		 {[6-fluoro-1-methyl-7-(morpholin-4-yl)-2-oxo-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
    12407
    A1A19
    CHEMBL1384903    		 1 C15 H16 N4 InChI=1S/C15H16N4/c1-10-1
    1(2)19(8-12-6-4-3-5-7-12)
    15-13(10)14(16)17-9-18-15
    /h3-7,9H,8H2,1-2H3,(H2,16
    ,17,18);
    WVJFFHQKDQYWCI-UHFFFAOYSA-N    		 Nc1ncnc2c1c(C)c(C)n2Cc1ccccc1; Cc1c(n(c2
    c1c(ncn2)N)Cc3ccccc3)C; Cc1n(Cc2ccccc2)c
    3ncnc(N)c3c1C    		 7-benzyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    12408
    A1A1A    		 4 C22 H26 N6 O2 InChI=1S/C22H26N6O2/c1-5-
    18(23)15-9-14(30-4)10-16-
    17(15)11-27(22(16)29)20-8
    -6-7-19(25-20)21-26-24-12
    -28(21)13(2)3/h6-10,12-13
    ,18H,5,11,23H2,1-4H3/t18-
    /m1/s1;
    RZQJOYYOKXRGDK-GOSISDBHSA-N    		 CC[C@@H](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc
    (n3)c4nncn4C(C)C; CC(C)n1cnnc1c1cccc(n1)
    N1Cc2c(cc(cc2C(N)CC)OC)C1=O; CC[C@H](c1c
    c(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC
    )N; CCC(c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nn
    cn4C(C)C)OC)N; CC[CH](N)c1cc(OC)cc2C(=O)
    N(Cc12)c3cccc(n3)c4nncn4C(C)C    		 4-[(1R)-1-aminopropyl]-6-methoxy-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
    12409
    A1A1B
    CHEMBL5860476    		 4 C26 H32 N8 O InChI=1S/C26H32N8O/c1-4-1
    9(27)24-18-14-33(26(35)17
    (18)13-23(29-24)32-12-6-7
    -15(32)2)21-9-5-8-20(28-2
    1)25-31-30-22-11-10-16(3)
    34(22)25/h5,8-9,13,15-16,
    19H,4,6-7,10-12,14,27H2,1
    -3H3/t15-,16+,19-/m1/s1;
    FOLSZCLZVLICGG-JTDSTZFVSA-N    		 CC[CH](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c
    4nnc5CC[CH](C)n45)N6CCC[CH]6C; CCC(c1c2c
    (cc(n1)N3CCCC3C)C(=O)N(C2)c4cccc(n4)c5nn
    c6n5C(CC6)C)N; CC[C@@H](N)c1nc(cc2C(=O)N
    (Cc12)c3cccc(n3)c4nnc5CC[C@H](C)n45)N6CC
    C[C@H]6C; CC1CCc2nnc(n21)c1cccc(n1)N1Cc2
    c(cc(nc2C(N)CC)N2CCCC2C)C1=O; CC[C@H](c1
    c2c(cc(n1)N3CCC[C@H]3C)C(=O)N(C2)c4cccc(
    n4)c5nnc6n5[C@H](CC6)C)N    		 4-[(1R)-1-aminopropyl]-2-{6-[(4S,5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2R)-2-methylpyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
    12410
    A1A1C
    CHEMBL5897911    		 2 C21 H26 N8 O InChI=1S/C21H26N8O/c1-5-9
    -28-13-23-26-20(28)16-7-6
    -8-18(24-16)29-12-15-14(2
    1(29)30)10-19(27(3)4)25-1
    7(15)11-22-2/h6-8,10,13,2
    2H,5,9,11-12H2,1-4H3;
    XVKPIWUWUZOHIR-UHFFFAOYSA-N    		 CCCn1cnnc1c2cccc(n2)N3Cc4c(cc(nc4CNC)N(C
    )C)C3=O; CCCn1cnnc1c2cccc(n2)N3Cc4c(CNC)
    nc(cc4C3=O)N(C)C; CCCn1cnnc1c1cccc(n1)N1
    Cc2c(cc(nc2CNC)N(C)C)C1=O    		 6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
    12411
    A1A1D    		 4 C22 H23 F3 N6 O2 InChI=1S/C22H23F3N6O2/c1-
    13(9-22(23,24)25)31-12-27
    -29-20(31)18-5-4-6-19(28-
    18)30-11-17-14(10-26-2)7-
    15(33-3)8-16(17)21(30)32/
    h4-8,12-13,26H,9-11H2,1-3
    H3/t13-/m0/s1;
    DVPICGLUATZNJY-ZDUSSCGKSA-N    		 CNCc1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nn
    cn4[C@@H](C)CC(F)(F)F; CC(CC(F)(F)F)n1cn
    nc1c2cccc(n2)N3Cc4c(cc(cc4C3=O)OC)CNC; F
    C(F)(F)CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cc(c
    c2CNC)OC)C1=O; C[C@@H](CC(F)(F)F)n1cnnc1
    c2cccc(n2)N3Cc4c(cc(cc4C3=O)OC)CNC; CNCc
    1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4[
    CH](C)CC(F)(F)F    		 6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2S)-4,4,4-trifluorobutan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one
    12412
    A1A1E    		 2 C19 H20 N6 O InChI=1S/C19H20N6O/c1-12(
    2)25-11-21-23-18(25)16-7-
    4-8-17(22-16)24-10-15-13(
    9-20)5-3-6-14(15)19(24)26
    /h3-8,11-12H,9-10,20H2,1-
    2H3;
    BSNVVHMZMJKTCO-UHFFFAOYSA-N    		 CC(C)n1cnnc1c2cccc(n2)N3Cc4c(cccc4C3=O)C
    N; CC(C)n1cnnc1c2cccc(n2)N3Cc4c(CN)cccc4
    C3=O; CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cccc2
    CN)C1=O    		 4-(aminomethyl)-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
    12413
    A1A1F    		 0 C25 H42 N2 O7 InChI=1S/C25H42N2O7/c1-13
    (2)10-15-7-9-32-22-16(11-
    15)12-26-18(22)24(31)27-1
    7-14(3)6-4-5-8-33-25-21(3
    0)19(28)20(29)23(17)34-25
    /h4,6,13-23,25-26,28-30H,
    5,7-12H2,1-3H3,(H,27,31)/
    b6-4-/t14-,15+,16+,17-,18
    +,19+,20-,21-,22-,23-,25+
    /m1/s1;
    UORRPMFGOXZTOE-HXXHCSKISA-N    		 CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH
    ]3[CH](C)C=CCCO[CH]4O[CH]3[CH](O)[CH](O)
    [CH]4O)C1; C[C@@H]1/C=C\CCO[C@@H]2[C@@H]
    ([C@H]([C@H]([C@@H]([C@@H]1NC(=O)[C@@H]3
    [C@H]4[C@@H](C[C@@H](CCO4)CC(C)C)CN3)O2)
    O)O)O; CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C
    @@H]2C(=O)N[C@@H]3[C@H](C)\C=C/CCO[C@H]4
    O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1; CC(C)
    CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(OCCC=CC1C)
    C(O)C(O)C2O; CC1C=CCCOC2C(C(C(C(C1NC(=O)
    C3C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O    		 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
    12414
    A1A1H    		 2 C21 H23 Cl N4 O3 S InChI=1S/C21H23ClN4O3S/c1
    -3-30(28,29)16-8-9-18(13(
    2)10-16)24-21-23-12-14-11
    -17(22)20(27)26(19(14)25-
    21)15-6-4-5-7-15/h8-12,15
    H,3-7H2,1-2H3,(H,23,24,25
    );
    KTADOXGSNAXMOO-UHFFFAOYSA-N    		 CC[S](=O)(=O)c1ccc(Nc2ncc3C=C(Cl)C(=O)N(
    C4CCCC4)c3n2)c(C)c1; CCS(=O)(=O)c1ccc(Nc
    2ncc3C=C(Cl)C(=O)N(c3n2)C2CCCC2)c(C)c1;
    CCS(=O)(=O)c1ccc(c(c1)C)Nc2ncc3c(n2)N(C(
    =O)C(=C3)Cl)C4CCCC4    		 6-chloro-8-cyclopentyl-2-[4-(ethanesulfonyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7(8H)-one
    12415
    A1A1I    		 4 C46 H54 F N9 O6 S InChI=1S/C46H54FN9O6S/c1-
    28-23-32(8-9-34(28)49-44-
    48-26-30-7-14-39(58)55(42
    (30)51-44)31-5-3-4-6-31)6
    3(61,62)33-24-46(25-33)17
    -21-53(22-18-46)27-29-15-
    19-54(20-16-29)35-10-11-3
    6-41(40(35)47)52(2)45(60)
    56(36)37-12-13-38(57)50-4
    3(37)59/h7-11,14,23,26,29
    ,31,33,37H,3-6,12-13,15-2
    2,24-25,27H2,1-2H3,(H,48,
    49,51)(H,50,57,59)/t37-/m
    1/s1;
    PEFFWGHBPAOARC-DIPNUNPCSA-N    		 Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC
    4)S(=O)(=O)C5CC6(C5)CCN(CC6)CC7CCN(CC7)c
    8ccc9c(c8F)N(C(=O)N9[C@@H]1CCC(=O)NC1=O)
    C; CN1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(N
    4CCC(CC4)CN5CCC6(CC5)CC(C6)[S](=O)(=O)c7
    ccc(Nc8ncc9C=CC(=O)N(C%10CCCC%10)c9n8)c(
    C)c7)c(F)c13; CN1C(=O)N([CH]2CCC(=O)NC2=
    O)c3ccc(N4CCC(CC4)CN5CCC6(CC5)CC(C6)[S](
    =O)(=O)c7ccc(Nc8ncc9C=CC(=O)N(C%10CCCC%1
    0)c9n8)c(C)c7)c(F)c13; Cc1cc(ccc1Nc2ncc3
    c(n2)N(C(=O)C=C3)C4CCCC4)S(=O)(=O)C5CC6(
    C5)CCN(CC6)CC7CCN(CC7)c8ccc9c(c8F)N(C(=O
    )N9C1CCC(=O)NC1=O)C; O=C1C=Cc2cnc(nc2N1C
    1CCCC1)Nc1ccc(cc1C)S(=O)(=O)C1CC2(CCN(CC
    2)CC2CCN(CC2)c2ccc3N(C4CCC(=O)NC4=O)C(=O
    )N(C)c3c2F)C1    		 (3R)-3-(5-{4-[(2-{4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylbenzene-1-sulfonyl}-7-azaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl}-4-fluoro-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione
    12416
    A1A1J    		 0 C26 H44 N2 O6 InChI=1S/C26H44N2O6/c1-14
    (2)11-16-9-10-33-24-17(12
    -16)13-27-20(24)26(32)28-
    19-15(3)7-5-4-6-8-18-21(2
    9)22(30)23(31)25(19)34-18
    /h5,7,14-25,27,29-31H,4,6
    ,8-13H2,1-3H3,(H,28,32)/b
    7-5-/t15-,16+,17+,18-,19-
    ,20+,21+,22-,23-,24-,25-/
    m1/s1;
    GTINHTWOKOOASZ-WRUZVUBKSA-N    		 CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(CCCC=
    CC1C)C(O)C(O)C2O; CC1C=CCCCC2C(C(C(C(C1N
    C(=O)C3C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O;
    CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(
    =O)N[C@@H]3[C@H](C)\C=C/CCC[C@H]4O[C@H]3
    [C@H](O)[C@H](O)[C@H]4O)C1; C[C@@H]1/C=C
    \CCC[C@@H]2[C@@H]([C@H]([C@H]([C@@H]([C@
    @H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H](CC
    O4)CC(C)C)CN3)O2)O)O)O; CC(C)C[CH]1CCO[C
    H]2[CH](CN[CH]2C(=O)N[CH]3[CH](C)C=CCCC[
    CH]4O[CH]3[CH](O)[CH](O)[CH]4O)C1    		 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,2R,3R,4Z,9R,10R,11R,12R)-10,11,12-trihydroxy-3-methyl-13-oxabicyclo[7.3.1]tridec-4-en-2-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
    12417
    A1A1K    		 0 C25 H42 N2 O6 Se InChI=1S/C25H42N2O6Se/c1-
    13(2)10-15-7-8-32-22-16(1
    1-15)12-26-18(22)24(31)27
    -17-14(3)6-4-5-9-34-25-21
    (30)19(28)20(29)23(17)33-
    25/h4,6,13-23,25-26,28-30
    H,5,7-12H2,1-3H3,(H,27,31
    )/b6-4-/t14-,15+,16+,17-,
    18+,19+,20-,21-,22-,23-,2
    5-/m1/s1;
    DWSVZZQFMWHDFH-JBYNEVPESA-N    		 CC1C=CCC[Se]C2C(C(C(C(C1NC(=O)C3C4C(CC(C
    CO4)CC(C)C)CN3)O2)O)O)O; C[C@@H]1/C=C\CC
    [Se][C@@H]2[C@@H]([C@H]([C@H]([C@@H]([C@
    @H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H](CC
    O4)CC(C)C)CN3)O2)O)O)O; CC(C)C[C@@H]1CCO
    [C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H]
    (C)\C=C/CC[Se][C@H]4O[C@H]3[C@H](O)[C@H]
    (O)[C@H]4O)C1; CC(C)CC1CC2CNC(C2OCC1)C(=
    O)NC1C2OC([Se]CCC=CC1C)C(O)C(O)C2O; CC(C
    )C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH]3[C
    H](C)C=CCC[Se][CH]4O[CH]3[CH](O)[CH](O)[
    CH]4O)C1    		 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-selenabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
    12418
    A1A1L    		 0 C26 H43 F N2 O6 S InChI=1S/C26H43FN2O6S/c1-
    13(2)9-15-7-8-34-23-16(10
    -15)11-28-19(23)25(33)29-
    18-14(3)5-4-6-17(27)12-36
    -26-22(32)20(30)21(31)24(
    18)35-26/h4-5,13-24,26,28
    ,30-32H,6-12H2,1-3H3,(H,2
    9,33)/b5-4-/t14-,15+,16+,
    17-,18-,19+,20+,21-,22-,2
    3-,24-,26-/m1/s1;
    GLEYKIFUQKWPHN-JPYIKDSJSA-N    		 CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH
    ]3[CH](C)C=CC[CH](F)CS[CH]4O[CH]3[CH](O)
    [CH](O)[CH]4O)C1; CC(C)CC1CC2CNC(C2OCC1)
    C(=O)NC1C2OC(SCC(F)CC=CC1C)C(O)C(O)C2O;
    CC1C=CCC(CSC2C(C(C(C(C1NC(=O)C3C4C(CC(CC
    O4)CC(C)C)CN3)O2)O)O)O)F; C[C@@H]1/C=C\C
    [C@H](CS[C@@H]2[C@@H]([C@H]([C@H]([C@@H]
    ([C@@H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H
    ](CCO4)CC(C)C)CN3)O2)O)O)O)F; CC(C)C[C@@
    H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]
    3[C@H](C)\C=C/C[C@@H](F)CS[C@H]4O[C@H]3[
    C@H](O)[C@H](O)[C@H]4O)C1    		 (4S,5aS,8S,8aR)-N-[(1R,4R,6Z,8R,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
    12419
    A1A1N    		 1 C18 H21 Cl F N5 O3 S InChI=1S/C18H21ClFN5O3S/c
    1-2-29(27,28)23-14-4-3-13
    (15(20)12-14)11-18(26)25-
    9-7-24(8-10-25)17-6-5-16(
    19)21-22-17/h3-6,12,23H,2
    ,7-11H2,1H3;
    BJEDISCNIWIEME-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3cc
    c(Cl)nn3)c(F)c1; O=C(Cc1ccc(NS(=O)(=O)CC
    )cc1F)N1CCN(CC1)c1ccc(Cl)nn1; CCS(=O)(=O
    )Nc1ccc(c(c1)F)CC(=O)N2CCN(CC2)c3ccc(nn3
    )Cl    		 N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-3-fluorophenyl)ethanesulfonamide
    12420
    A1A1O    		 6 C25 H26 Cl N3 O InChI=1S/C25H26ClN3O/c26-
    19-5-4-6-20-22(19)23(30)2
    8-24-25(11-2-1-3-12-25)18
    -8-7-17(15-21(18)29(20)24
    )16-9-13-27-14-10-16/h4-8
    ,15-16,27H,1-3,9-14H2;
    JKAGLEAKJQWJPR-UHFFFAOYSA-N    		 c1cc2c(c(c1)Cl)C(=O)N=C3N2c4cc(ccc4C35CC
    CCC5)C6CCNCC6; Clc1cccc2c1C(=O)N=C1N2c2c
    c(ccc2C21CCCCC2)C1CCNCC1; Clc1cccc2N3c4c
    c(ccc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6    		 (12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one
    12421
    A1A1P    		 6 C25 H26 Cl N3 O InChI=1S/C25H26ClN3O/c26-
    19-5-4-6-21-22(19)23(30)2
    8-24-25(11-2-1-3-12-25)18
    -15-17(7-8-20(18)29(21)24
    )16-9-13-27-14-10-16/h4-8
    ,15-16,27H,1-3,9-14H2;
    MEFDDENEEVLEBY-UHFFFAOYSA-N    		 c1cc2c(c(c1)Cl)C(=O)N=C3N2c4ccc(cc4C35CC
    CCC5)C6CCNCC6; Clc1cccc2c1C(=O)N=C1N2c2c
    cc(cc2C21CCCCC2)C1CCNCC1; Clc1cccc2N3c4c
    cc(cc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6    		 (12'R)-4'-chloro-9'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one
    12422
    A1A1Q    		 2 C28 H26 Cl2 F2 N4 O3 InChI=1S/C28H26Cl2F2N4O3/
    c29-17-5-6-18(22(32)13-17
    )27-19(15-34-23(27)8-9-26
    (38)36-10-2-1-3-11-36)28(
    39)35-24(14-25(33)37)16-4
    -7-21(31)20(30)12-16/h4-9
    ,12-13,15,24,34H,1-3,10-1
    1,14H2,(H2,33,37)(H,35,39
    )/b9-8+/t24-/m0/s1;
    WQUCFJCZXPDBNP-KDLSMAQYSA-N    		 c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3c
    cc(cc3F)Cl)C=CC(=O)N4CCCCC4)Cl)F; NC(=O)
    C[CH](NC(=O)c1c[nH]c(C=CC(=O)N2CCCCC2)c1
    c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4; NC(=O)C[C
    @H](NC(=O)c1c[nH]c(/C=C/C(=O)N2CCCCC2)c1
    c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4; c1cc(c(cc
    1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc
    3F)Cl)/C=C/C(=O)N4CCCCC4)Cl)F; O=C(/C=C/
    c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2
    )c1c1ccc(Cl)cc1F)N1CCCCC1    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide
    12423
    A1A1R    		 1 C25 H25 Cl2 N7 O InChI=1S/C25H25Cl2N7O/c1-
    31-8-6-16(7-9-31)34-13-15
    (11-29-34)21-10-17-22-18(
    12-28-24(17)30-21)25(35)3
    3(14-32(22)2)23-19(26)4-3
    -5-20(23)27/h3-5,10-13,16
    H,6-9,14H2,1-2H3,(H,28,30
    );
    VJOVQNRPBNUNAA-UHFFFAOYSA-N    		 CN1CCC(CC1)n2cc(cn2)c3[nH]c4ncc5C(=O)N(C
    N(C)c5c4c3)c6c(Cl)cccc6Cl; Clc1cccc(Cl)c
    1N1CN(C)c2c3cc([NH]c3ncc2C1=O)c1cn(nc1)C
    1CCN(C)CC1; CN1CCC(CC1)n2cc(cn2)c3cc4c5c
    (cnc4[nH]3)C(=O)N(CN5C)c6c(cccc6Cl)Cl    		 (8P)-3-(2,6-dichlorophenyl)-1-methyl-8-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-1,2,3,7-tetrahydro-4H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-4-one
    12424
    A1A1S    		 2 C26 H29 Cl2 N7 O InChI=1S/C26H29Cl2N7O/c1-
    17(36)35-22-15-29-26(30-1
    8-7-9-19(10-8-18)34-13-11
    -32(2)12-14-34)31-25(22)3
    3(3)16-23(35)24-20(27)5-4
    -6-21(24)28/h4-10,15,23H,
    11-14,16H2,1-3H3,(H,29,30
    ,31)/t23-/m0/s1;
    FHEYPSZFLCZUKW-QHCPKHFHSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc4N([CH](CN(C)c4n3
    )c5c(Cl)cccc5Cl)C(C)=O)cc2; CN1CCN(CC1)c
    1ccc(Nc2nc3N(C)CC(c4c(Cl)cccc4Cl)N(C(C)=
    O)c3cn2)cc1; CN1CCN(CC1)c2ccc(Nc3ncc4N([
    C@@H](CN(C)c4n3)c5c(Cl)cccc5Cl)C(C)=O)cc
    2; CC(=O)N1c2cnc(nc2N(CC1c3c(cccc3Cl)Cl)
    C)Nc4ccc(cc4)N5CCN(CC5)C; CC(=O)N1c2cnc(
    nc2N(C[C@H]1c3c(cccc3Cl)Cl)C)Nc4ccc(cc4)
    N5CCN(CC5)C    		 1-[(6R)-6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropteridin-5(6H)-yl]ethan-1-one
    12425
    A1A1T    		 1 C23 H26 N8 S InChI=1S/C23H26N8S/c1-15(
    20-5-4-10-32-20)21-18(11-
    24)19-13-25-23(28-22(19)3
    0(21)3)27-16-12-26-31(14-
    16)17-6-8-29(2)9-7-17/h4-
    5,10,12-15,17H,6-9H2,1-3H
    3,(H,25,27,28)/t15-/m0/s1;
    IPMUITNJBJIKJG-HNNXBMFYSA-N    		 CC(c1cccs1)c2c(c3cnc(nc3n2C)Nc4cnn(c4)C5
    CCN(CC5)C)C#N; C[C@@H](c1cccs1)c2c(c3cnc
    (nc3n2C)Nc4cnn(c4)C5CCN(CC5)C)C#N; C[CH]
    (c1sccc1)c2n(C)c3nc(Nc4cnn(c4)C5CCN(C)CC
    5)ncc3c2C#N; CC(c1n(C)c2nc(Nc3cn(nc3)C3C
    CN(C)CC3)ncc2c1C#N)c1cccs1; C[C@@H](c1sc
    cc1)c2n(C)c3nc(Nc4cnn(c4)C5CCN(C)CC5)ncc
    3c2C#N    		 7-methyl-2-{[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino}-6-[(1R)-1-(thiophen-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    12426
    A1A1U    		 4 C61 H75 Cl N10 O5 S InChI=1S/C61H75ClN10O5S/c
    1-38-54(78-37-63-38)43-17
    -15-41(16-18-43)48(35-69-
    27-29-77-30-28-69)64-56(7
    4)52-32-45(73)34-70(52)58
    (76)55(60(2,3)4)71-36-49(
    66-67-71)42-13-11-39(12-1
    4-42)33-68-25-21-40(22-26
    -68)44-19-20-46-51(31-44)
    72-50-10-8-9-47(62)53(50)
    57(75)65-59(72)61(46)23-6
    -5-7-24-61/h8-10,15-20,31
    ,36-37,39-40,42,45,48,52,
    55,73H,5-7,11-14,21-30,32
    -35H2,1-4H3,(H,64,74)/t39
    -,42-,45-,48+,52+,55-/m1/
    s1;
    BVUYRGJLEBFFDR-ORLXDOOTSA-N    		 Cc1c(scn1)c2ccc(cc2)C(CN3CCOCC3)NC(=O)C4
    CC(CN4C(=O)C(C(C)(C)C)n5cc(nn5)C6CCC(CC6
    )CN7CCC(CC7)c8ccc9c(c8)N1c2cccc(c2C(=O)N
    =C1C91CCCCC1)Cl)O; Cc1ncsc1c2ccc(cc2)[CH
    ](CN3CCOCC3)NC(=O)[CH]4C[CH](O)CN4C(=O)[
    CH](n5cc(nn5)[CH]6CC[CH](CC6)CN7CC[CH](C
    C7)c8ccc9c(c8)N%10c%11cccc(Cl)c%11C(=O)N
    =C%10C9%12CCCCC%12)C(C)(C)C; Cc1ncsc1c2c
    cc(cc2)[C@H](CN3CCOCC3)NC(=O)[C@@H]4C[C@
    @H](O)CN4C(=O)[C@@H](n5cc(nn5)[C@@H]6CC[
    C@H](CC6)CN7CC[C@H](CC7)c8ccc9c(c8)N%10c
    %11cccc(Cl)c%11C(=O)N=C%10C9%12CCCCC%12)
    C(C)(C)C; Cc1c(scn1)c2ccc(cc2)[C@H](CN3C
    COCC3)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](
    C(C)(C)C)n5cc(nn5)C6CCC(CC6)CN7CCC(CC7)c
    8ccc9c(c8)N1c2cccc(c2C(=O)N=C1C91CCCCC1)
    Cl)O; Clc1cccc2c1C(=O)N=C1N2c2cc(ccc2C21
    CCCCC2)C1CCN(CC1)CC1CCC(CC1)c1cn(nn1)C(C
    (=O)N1CC(O)CC1C(=O)NC(CN1CCOCC1)c1ccc(cc
    1)c1scnc1C)C(C)(C)C    		 (4R)-1-[(2S)-2-{4-[(1S,4S)-4-({4-[(12'S)-4'-chloro-5'-oxo-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-10'-yl]piperidin-1-yl}methyl)cyclohexyl]-1H-1,2,3-triazol-1-yl}-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-(morpholin-4-yl)ethyl]-L-prolinamide
    12427
    A1A1V
    CHEMBL172    		 14 C17 H16 F6 N2 O InChI=1S/C17H16F6N2O/c18-
    16(19,20)11-5-3-4-9-10(15
    (26)12-6-1-2-7-24-12)8-13
    (17(21,22)23)25-14(9)11/h
    3-5,8,12,15,24,26H,1-2,6-
    7H2/t12-,15+/m1/s1;
    XEEQGYMUWCZPDN-DOMZBBRYSA-N    		 c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3
    CCCCN3)O; O[C@H]([C@H]1CCCCN1)c2cc(nc3c2
    cccc3C(F)(F)F)C(F)(F)F; O[CH]([CH]1CCCCN
    1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F; c1cc
    2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)[C@@H]([
    C@H]3CCCCN3)O; OC(c1cc(nc2c1cccc2C(F)(F)
    F)C(F)(F)F)C1CCCCN1    		 (11S,12R)-Mefloquine;
    (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol
    12428
    A1A1W    		 2 C21 H23 F3 N2 O3 InChI=1S/C21H23F3N2O3/c22
    -21(23,24)15-3-1-14(2-4-1
    5)20(5-6-20)18(28)25-10-1
    6-11-26(17(27)12-29-16)19
    -7-13(8-19)9-19/h1-4,13,1
    6H,5-12H2,(H,25,28)/t13-,
    16-,19-/m1/s1;
    MGXLQVNOTOHKMK-VVFCZOMOSA-N    		 FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[CH]3CN(
    C(=O)CO3)C45CC(C4)C5; c1cc(ccc1C2(CC2)C(
    =O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5)C(F)
    (F)F; O=C1COC(CN1C12CC(C1)C2)CNC(=O)C1(C
    C1)c1ccc(cc1)C(F)(F)F; c1cc(ccc1C2(CC2)C
    (=O)NCC3CN(C(=O)CO3)C45CC(C4)C5)C(F)(F)F
    ; FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[C@@H]
    3CN(C(=O)CO3)C45CC(C4)C5    		 N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
    12429
    A1A1X    		 1 C16 H17 N5 O InChI=1S/C16H17N5O/c1-2-1
    1-7-8-14(18-9-11)20-15(22
    )10-21-13-6-4-3-5-12(13)1
    9-16(21)17/h3-9H,2,10H2,1
    H3,(H2,17,19)(H,18,20,22);
    DDGFJCBIYRJVAU-UHFFFAOYSA-N    		 CCc1ccc(nc1)NC(=O)Cn1c2ccccc2nc1N; CCc1c
    cc(nc1)NC(=O)Cn2c3ccccc3nc2N; CCc1ccc(NC
    (=O)Cn2c(N)nc3ccccc23)nc1    		 2-(2-amino-1H-1,3-benzimidazol-1-yl)-N-(5-ethylpyridin-2-yl)acetamide
    12430
    A1A1Y    		 1 C25 H30 N6 O2 InChI=1S/C25H30N6O2/c26-2
    5-29-19-7-6-16(14-20(19)3
    0-25)8-11-28-23(32)22-10-
    13-31(22)24(33)21-15-18(9
    -12-27-21)17-4-2-1-3-5-17
    /h1-7,14,18,21-22,27H,8-1
    3,15H2,(H,28,32)(H3,26,29
    ,30)/t18-,21+,22-/m0/s1;
    JAQKIQJBWFVAMC-BWAGFHJFSA-N    		 c1ccc(cc1)[C@H]2CCN[C@H](C2)C(=O)N3CC[C@
    H]3C(=O)NCCc4ccc5c(c4)nc([nH]5)N; O=C(NC
    Cc1ccc2[NH]c(N)nc2c1)C1CCN1C(=O)C1CC(CCN
    1)c1ccccc1; c1ccc(cc1)C2CCNC(C2)C(=O)N3C
    CC3C(=O)NCCc4ccc5c(c4)nc([nH]5)N; Nc1[nH
    ]c2ccc(CCNC(=O)[CH]3CCN3C(=O)[CH]4C[CH](
    CCN4)c5ccccc5)cc2n1; Nc1[nH]c2ccc(CCNC(=
    O)[C@@H]3CCN3C(=O)[C@H]4C[C@H](CCN4)c5cc
    ccc5)cc2n1    		 (2S)-N-[2-(2-amino-1H-1,3-benzimidazol-5-yl)ethyl]-1-[(2R,4S)-4-phenylpiperidine-2-carbonyl]azetidine-2-carboxamide
    12431
    A1A1Z    		 1 C24 H23 N5 O3 S InChI=1S/C24H23N5O3S/c25-
    24-27-16-22(28-24)19-10-6
    -18(7-11-19)15-26-23(30)1
    4-17-8-12-20(13-9-17)29-3
    3(31,32)21-4-2-1-3-5-21/h
    1-13,16,29H,14-15H2,(H,26
    ,30)(H3,25,27,28);
    SVDHOWDKPFNTMO-UHFFFAOYSA-N    		 Nc1nc(c[NH]1)c1ccc(CNC(=O)Cc2ccc(NS(=O)(
    =O)c3ccccc3)cc2)cc1; c1ccc(cc1)S(=O)(=O)
    Nc2ccc(cc2)CC(=O)NCc3ccc(cc3)c4c[nH]c(n4
    )N; Nc1[nH]cc(n1)c2ccc(CNC(=O)Cc3ccc(N[S
    ](=O)(=O)c4ccccc4)cc3)cc2    		 N-{[4-(2-amino-1H-imidazol-4-yl)phenyl]methyl}-2-[4-(benzenesulfonamido)phenyl]acetamide
    12432
    A1A20    		 1 C16 H19 Br N O4 P InChI=1S/C16H19BrNO4P/c17
    -13-5-6-14-12(10-23(20,21
    )22)7-16(19)18(15(14)8-13
    )9-11-3-1-2-4-11/h5-8,11H
    ,1-4,9-10H2,(H2,20,21,22);
    WPRIJMVJXZCRGA-UHFFFAOYSA-N    		 O=P(O)(O)CC1=CC(=O)N(CC2CCCC2)c2cc(Br)cc
    c21; c1cc2c(cc1Br)N(C(=O)C=C2CP(=O)(O)O)
    CC3CCCC3; O[P](O)(=O)CC1=CC(=O)N(CC2CCCC
    2)c3cc(Br)ccc13    		 {[7-bromo-1-(cyclopentylmethyl)-2-oxo-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
    12433
    A1A21    		 2 C23 H21 Br Cl N3 O InChI=1S/C23H21BrClN3O/c2
    4-20-14-19(15-26-16-20)23
    (29)28-12-10-27(11-13-28)
    22(17-4-2-1-3-5-17)18-6-8
    -21(25)9-7-18/h1-9,14-16,
    22H,10-13H2/t22-/m1/s1;
    HUHIPWIDNVSBFL-JOCHJYFZSA-N    		 Brc1cc(cnc1)C(=O)N1CCN(CC1)C(c1ccc(Cl)cc
    1)c1ccccc1; Clc1ccc(cc1)[C@H](N2CCN(CC2)
    C(=O)c3cncc(Br)c3)c4ccccc4; c1ccc(cc1)[C
    @H](c2ccc(cc2)Cl)N3CCN(CC3)C(=O)c4cc(cnc
    4)Br; Clc1ccc(cc1)[CH](N2CCN(CC2)C(=O)c3
    cncc(Br)c3)c4ccccc4; c1ccc(cc1)C(c2ccc(c
    c2)Cl)N3CCN(CC3)C(=O)c4cc(cnc4)Br    		 (5-bromopyridin-3-yl){4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone
    12434
    A1A22    		 1 C14 H15 F N O4 P InChI=1S/C14H15FNO4P/c1-1
    6-13-6-10(8-2-3-8)12(15)5
    -11(13)9(4-14(16)17)7-21(
    18,19)20/h4-6,8H,2-3,7H2,
    1H3,(H2,18,19,20);
    LWVVYRFECQFPGI-UHFFFAOYSA-N    		 CN1c2cc(c(cc2C(=CC1=O)CP(=O)(O)O)F)C3CC3
    ; CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12
    )C3CC3; O=P(O)(O)CC1=CC(=O)N(C)c2cc(c(F)
    cc21)C1CC1    		 [(7-cyclopropyl-6-fluoro-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
    12435
    A1A23    		 2 C15 H14 N4 O2 S2 InChI=1S/C15H14N4O2S2/c1-
    7-8(2)23-14-11(7)12(16)18
    -10(19-14)6-22-13-9(15(20
    )21)4-3-5-17-13/h3-5H,6H2
    ,1-2H3,(H,20,21)(H2,16,18
    ,19);
    KJEORLGJPGWLTQ-UHFFFAOYSA-N    		 O=C(O)c1cccnc1SCc1nc(N)c2c(n1)sc(C)c2C;
    Cc1c(sc2c1c(nc(n2)CSc3c(cccn3)C(=O)O)N)C
    ; Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C    		 2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
    12436
    A1A24    		 2 C37 H37 F2 N9 O3 S InChI=1S/C37H37F2N9O3S/c3
    8-24-6-8-29(30(39)16-24)3
    7(50,21-46-23-41-22-43-46
    )20-45-12-10-25(11-13-45)
    42-19-28-18-32-35(52-28)4
    4-34(40)36(49)48(32)27-7-
    9-33-31(17-27)47(14-15-51
    -33)26-4-2-1-3-5-26/h1-9,
    16-18,22-23,25,42,50H,10-
    15,19-21H2,(H2,40,44)/t37
    -/m1/s1;
    PRCZCNBGHGABSD-DIPNUNPCSA-N    		 Fc1ccc(c(F)c1)C(O)(Cn1cncn1)CN1CCC(CC1)N
    Cc1cc2N(C(=O)C(N)=Nc2s1)c1ccc2OCCN(c3ccc
    cc3)c2c1; NC1=Nc2sc(CNC3CCN(CC3)C[C](O)(
    Cn4cncn4)c5ccc(F)cc5F)cc2N(C1=O)c6ccc7OC
    CN(c8ccccc8)c7c6; NC1=Nc2sc(CNC3CCN(CC3)
    C[C@@](O)(Cn4cncn4)c5ccc(F)cc5F)cc2N(C1=
    O)c6ccc7OCCN(c8ccccc8)c7c6; c1ccc(cc1)N2
    CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)CNC6C
    CN(CC6)CC(Cn7cncn7)(c8ccc(cc8F)F)O; c1cc
    c(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O
    )N)CNC6CCN(CC6)C[C@@](Cn7cncn7)(c8ccc(cc
    8F)F)O    		 (1P)-3-amino-6-[({1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}amino)methyl]-1-(4-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thieno[2,3-b]pyrazin-2(1H)-one
    12437
    A1A25    		 4 C15 H19 N2 O4 P InChI=1S/C15H19N2O4P/c1-1
    6-14-9-12(17-6-2-3-7-17)4
    -5-13(14)11(8-15(16)18)10
    -22(19,20)21/h4-5,8-9H,2-
    3,6-7,10H2,1H3,(H2,19,20,
    21);
    MYCGEILGNLHVHI-UHFFFAOYSA-N    		 CN1c2cc(ccc2C(=CC1=O)CP(=O)(O)O)N3CCCC3;
    CN1C(=O)C=C(C[P](O)(O)=O)c2ccc(cc12)N3C
    CCC3; O=P(O)(O)CC1=CC(=O)N(C)c2cc(ccc21)
    N1CCCC1    		 {[1-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
    12438
    A1A26    		 2 C37 H37 F2 N9 O3 S InChI=1S/C37H37F2N9O3S/c3
    8-24-6-8-29(30(39)16-24)3
    7(50,21-46-23-41-22-43-46
    )20-45-12-10-25(11-13-45)
    42-19-28-18-32-35(52-28)4
    4-34(40)36(49)48(32)27-7-
    9-33-31(17-27)47(14-15-51
    -33)26-4-2-1-3-5-26/h1-9,
    16-18,22-23,25,42,50H,10-
    15,19-21H2,(H2,40,44)/t37
    -/m0/s1;
    PRCZCNBGHGABSD-QNGWXLTQSA-N    		 Fc1ccc(c(F)c1)C(O)(Cn1cncn1)CN1CCC(CC1)N
    Cc1cc2N(C(=O)C(N)=Nc2s1)c1ccc2OCCN(c3ccc
    cc3)c2c1; NC1=Nc2sc(CNC3CCN(CC3)C[C](O)(
    Cn4cncn4)c5ccc(F)cc5F)cc2N(C1=O)c6ccc7OC
    CN(c8ccccc8)c7c6; NC1=Nc2sc(CNC3CCN(CC3)
    C[C@](O)(Cn4cncn4)c5ccc(F)cc5F)cc2N(C1=O
    )c6ccc7OCCN(c8ccccc8)c7c6; c1ccc(cc1)N2C
    COc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)CNC6CC
    N(CC6)C[C@](Cn7cncn7)(c8ccc(cc8F)F)O; c1
    ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4
    =O)N)CNC6CCN(CC6)CC(Cn7cncn7)(c8ccc(cc8F
    )F)O    		 (1P)-3-amino-6-[({1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}amino)methyl]-1-(4-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thieno[2,3-b]pyrazin-2(1H)-one
    12439
    A1A27    		 1 C37 H35 F2 N9 O4 S InChI=1S/C37H35F2N9O4S/c3
    8-23-6-8-27(28(39)16-23)3
    7(51,20-46-22-41-21-42-46
    )19-45-12-10-24(11-13-45)
    43-34(49)32-18-30-35(53-3
    2)44-33(40)36(50)48(30)26
    -7-9-31-29(17-26)47(14-15
    -52-31)25-4-2-1-3-5-25/h1
    -9,16-18,21-22,24,51H,10-
    15,19-20H2,(H2,40,44)(H,4
    3,49)/t37-/m0/s1;
    LAWFFQRHZBSHCM-QNGWXLTQSA-N    		 c1ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(
    C4=O)N)C(=O)NC6CCN(CC6)C[C@](Cn7cncn7)(c
    8ccc(cc8F)F)O; NC1=Nc2sc(cc2N(C1=O)c3ccc
    4OCCN(c5ccccc5)c4c3)C(=O)NC6CCN(CC6)C[C@
    ](O)(Cn7cncn7)c8ccc(F)cc8F; Fc1ccc(c(F)c
    1)C(O)(Cn1cncn1)CN1CCC(CC1)NC(=O)c1cc2N(
    C(=O)C(N)=Nc2s1)c1ccc2OCCN(c3ccccc3)c2c1
    ; c1ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=
    C(C4=O)N)C(=O)NC6CCN(CC6)CC(Cn7cncn7)(c8
    ccc(cc8F)F)O; NC1=Nc2sc(cc2N(C1=O)c3ccc4
    OCCN(c5ccccc5)c4c3)C(=O)NC6CCN(CC6)C[C](
    O)(Cn7cncn7)c8ccc(F)cc8F    		 (1P)-3-amino-N-{1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}-2-oxo-1-(4-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,2-dihydrothieno[2,3-b]pyrazine-6-carboxamide
    12440
    A1A28    		 1 C37 H35 F2 N9 O4 S InChI=1S/C37H35F2N9O4S/c3
    8-23-6-8-27(28(39)16-23)3
    7(51,20-46-22-41-21-42-46
    )19-45-12-10-24(11-13-45)
    43-34(49)32-18-30-35(53-3
    2)44-33(40)36(50)48(30)26
    -7-9-31-29(17-26)47(14-15
    -52-31)25-4-2-1-3-5-25/h1
    -9,16-18,21-22,24,51H,10-
    15,19-20H2,(H2,40,44)(H,4
    3,49)/t37-/m1/s1;
    LAWFFQRHZBSHCM-DIPNUNPCSA-N    		 NC1=Nc2sc(cc2N(C1=O)c3ccc4OCCN(c5ccccc5)
    c4c3)C(=O)NC6CCN(CC6)C[C@@](O)(Cn7cncn7)
    c8ccc(F)cc8F; Fc1ccc(c(F)c1)C(O)(Cn1cncn
    1)CN1CCC(CC1)NC(=O)c1cc2N(C(=O)C(N)=Nc2s
    1)c1ccc2OCCN(c3ccccc3)c2c1; c1ccc(cc1)N2
    CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)C(=O)
    NC6CCN(CC6)CC(Cn7cncn7)(c8ccc(cc8F)F)O;
    NC1=Nc2sc(cc2N(C1=O)c3ccc4OCCN(c5ccccc5)
    c4c3)C(=O)NC6CCN(CC6)C[C](O)(Cn7cncn7)c8
    ccc(F)cc8F; c1ccc(cc1)N2CCOc3c2cc(cc3)N4
    c5cc(sc5N=C(C4=O)N)C(=O)NC6CCN(CC6)C[C@@
    ](Cn7cncn7)(c8ccc(cc8F)F)O    		 (1P)-3-amino-N-{1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}-2-oxo-1-(4-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,2-dihydrothieno[2,3-b]pyrazine-6-carboxamide
    12441
    A1A29    		 2 C26 H34 N4 O4 InChI=1S/C26H34N4O4/c1-29
    (2)13-7-12-27-26(31)17-10
    -11-20-21(14-17)30(19-8-6
    -9-19)25(28-20)18-15-22(3
    2-3)24(34-5)23(16-18)33-4
    /h10-11,14-16,19H,6-9,12-
    13H2,1-5H3,(H,27,31);
    QSAGTNCQQMIGRY-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2nc3ccc(cc3n2C4CCC4)C
    (=O)NCCCN(C)C; CN(C)CCCNC(=O)c1ccc2c(c1)
    n(c(n2)c3cc(c(c(c3)OC)OC)OC)C4CCC4; CN(C
    )CCCNC(=O)c1ccc2nc(c3cc(OC)c(OC)c(OC)c3)
    n(c2c1)C1CCC1    		 1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
    12442
    A1A2A    		 1 C24 H25 Cl N2 O3 InChI=1S/C24H25ClN2O3/c25
    -19-7-5-18(6-8-19)24(9-10
    -24)23(29)26-13-21-14-27(
    22(28)15-30-21)20-11-16-3
    -1-2-4-17(16)12-20/h1-8,2
    0-21H,9-15H2,(H,26,29)/t2
    1-/m1/s1;
    ZDCUVQHVRIOGTN-OAQYLSRUSA-N    		 c1ccc2c(c1)CC(C2)N3C[C@H](OCC3=O)CNC(=O)
    C4(CC4)c5ccc(cc5)Cl; Clc1ccc(cc1)C2(CC2)
    C(=O)NC[C@@H]3CN(C4Cc5ccccc5C4)C(=O)CO3;
    c1ccc2c(c1)CC(C2)N3CC(OCC3=O)CNC(=O)C4(
    CC4)c5ccc(cc5)Cl; O=C1COC(CN1C1Cc2ccccc2
    C1)CNC(=O)C1(CC1)c1ccc(Cl)cc1; Clc1ccc(c
    c1)C2(CC2)C(=O)NC[CH]3CN(C4Cc5ccccc5C4)C
    (=O)CO3    		 1-(4-chlorophenyl)-N-{[(2R)-4-(2,3-dihydro-1H-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide
    12443
    A1A2B    		 2 C38 H61 F N6 O5 S2 InChI=1S/C38H61FN6O5S2/c1
    -30-25-42(51(46,47)38-16-
    14-35(15-17-38)40(4)5)20-
    10-18-41(29-33-12-8-7-9-1
    3-33)19-11-21-43(26-30)52
    (48,49)44-27-31(2)45(32(3
    )28-44)36-22-34(39)23-37(
    24-36)50-6/h14-17,22-24,3
    0-33H,7-13,18-21,25-29H2,
    1-6H3/t30-,31+,32+/m0/s1;
    LIDUHPAGWLBVCL-DCMFLLSESA-N    		 CC1CN(CCCN(CCCN(C1)S(=O)(=O)N2CC(N(C(C2)
    C)c3cc(cc(c3)F)OC)C)CC4CCCCC4)S(=O)(=O)c
    5ccc(cc5)N(C)C; COc1cc(F)cc(c1)N2[CH](C)
    CN(C[CH]2C)[S](=O)(=O)N3CCCN(CCCN(C[CH](
    C)C3)[S](=O)(=O)c4ccc(cc4)N(C)C)CC5CCCCC
    5; CC1CN(CC(C)N1c1cc(F)cc(OC)c1)S(=O)(=O
    )N1CCCN(CC2CCCCC2)CCCN(CC(C)C1)S(=O)(=O)
    c1ccc(cc1)N(C)C; C[C@H]1CN(CCCN(CCCN(C1)
    S(=O)(=O)N2C[C@H](N([C@@H](C2)C)c3cc(cc(
    c3)F)OC)C)CC4CCCCC4)S(=O)(=O)c5ccc(cc5)N
    (C)C; COc1cc(F)cc(c1)N2[C@H](C)CN(C[C@H]
    2C)[S](=O)(=O)N3CCCN(CCCN(C[C@H](C)C3)[S
    ](=O)(=O)c4ccc(cc4)N(C)C)CC5CCCCC5    		 4-{(3S)-9-(cyclohexylmethyl)-5-[(3R,5R)-4-(3-fluoro-5-methoxyphenyl)-3,5-dimethylpiperazine-1-sulfonyl]-3-methyl-1,5,9-triazacyclododecane-1-sulfonyl}-N,N-dimethylaniline
    12444
    A1A2C    		 2 C24 H25 F7 N4 O4 InChI=1S/C24H25F7N4O4/c1-
    32(2)12-17(36)13-34-8-9-3
    5(21(34)37)19-11-14(23(26
    ,27)28)10-18(24(29,30)31)
    20(19)39-22(38)33(3)16-6-
    4-15(25)5-7-16/h4-7,10-11
    ,17,36H,8-9,12-13H2,1-3H3;
    XOWJYFCVFGFEFB-UHFFFAOYSA-N    		 CN(C)C[C@H](O)CN1CCN(C1=O)c2cc(cc(c2OC(=
    O)N(C)c3ccc(F)cc3)C(F)(F)F)C(F)(F)F; CN(
    C)C[C@@H](CN1CCN(C1=O)c2cc(cc(c2OC(=O)N(
    C)c3ccc(cc3)F)C(F)(F)F)C(F)(F)F)O; CN(C)
    CC(CN1CCN(C1=O)c2cc(cc(c2OC(=O)N(C)c3ccc
    (cc3)F)C(F)(F)F)C(F)(F)F)O; OC(CN1CCN(c2
    cc(cc(c2OC(=O)N(C)c2ccc(F)cc2)C(F)(F)F)C
    (F)(F)F)C1=O)CN(C)C; CN(C)C[CH](O)CN1CCN
    (C1=O)c2cc(cc(c2OC(=O)N(C)c3ccc(F)cc3)C(
    F)(F)F)C(F)(F)F    		 2-{3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl}-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)(methyl)carbamate
    12445
    A1A2D    		 1 C21 H18 F7 N3 O4 InChI=1S/C21H18F7N3O4/c1-
    29(14-4-2-13(22)3-5-14)19
    (34)35-17-15(21(26,27)28)
    10-12(20(23,24)25)11-16(1
    7)31-7-6-30(8-9-32)18(31)
    33/h2-5,10-11,32H,6-9H2,1
    H3;
    SMVCNKJTRUVRLZ-UHFFFAOYSA-N    		 CN(c1ccc(cc1)F)C(=O)Oc2c(cc(cc2N3CCN(C3=
    O)CCO)C(F)(F)F)C(F)(F)F; CN(C(=O)Oc1c(cc
    (cc1C(F)(F)F)C(F)(F)F)N2CCN(CCO)C2=O)c3c
    cc(F)cc3; OCCN1CCN(c2cc(cc(c2OC(=O)N(C)c
    2ccc(F)cc2)C(F)(F)F)C(F)(F)F)C1=O    		 2-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)(methyl)carbamate
    12446
    A1A2E    		 0 C25 H24 N4 O2 InChI=1S/C25H24N4O2/c26-1
    5-17-1-6-21-20(16-29-9-11
    -31-12-10-29)14-23(27-24(
    21)13-17)19-4-2-18(3-5-19
    )22-7-8-25(30)28-22/h1-6,
    13-14,22H,7-12,16H2,(H,28
    ,30)/t22-/m1/s1;
    MUVCLMZDXXUHRB-JOCHJYFZSA-N    		 O=C1CC[C@@H](N1)c2ccc(cc2)c3cc(CN4CCOCC4
    )c5ccc(cc5n3)C#N; c1cc(ccc1c2cc(c3ccc(cc
    3n2)C#N)CN4CCOCC4)C5CCC(=O)N5; c1cc(ccc1
    c2cc(c3ccc(cc3n2)C#N)CN4CCOCC4)[C@H]5CCC
    (=O)N5; O=C1CC[CH](N1)c2ccc(cc2)c3cc(CN4
    CCOCC4)c5ccc(cc5n3)C#N; O=C1CCC(N1)c1ccc
    (cc1)c1cc(CN2CCOCC2)c2ccc(C#N)cc2n1    		 4-[(morpholin-4-yl)methyl]-2-{4-[(2R)-5-oxopyrrolidin-2-yl]phenyl}quinoline-7-carbonitrile
    12447
    A1A2F    		 1 C13 H18 N4 O InChI=1S/C13H18N4O/c1-9-3
    -2-6-17(11(9)7-18)13-10-4
    -5-14-12(10)15-8-16-13/h4
    -5,8-9,11,18H,2-3,6-7H2,1
    H3,(H,14,15,16)/t9-,11-/m
    0/s1;
    GXQARUAFSUJAQV-ONGXEEELSA-N    		 C[C@H]1CCCN([C@H]1CO)c2c3cc[nH]c3ncn2; C
    [CH]1CCCN([CH]1CO)c2ncnc3[nH]ccc23; C[C@
    H]1CCCN([C@H]1CO)c2ncnc3[nH]ccc23; OCC1C
    (C)CCCN1c1ncnc2[NH]ccc12; CC1CCCN(C1CO)c
    2c3cc[nH]c3ncn2    		 [(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
    12448
    A1A2G    		 1 C12 H16 N4 O3 S InChI=1S/C12H16N4O3S/c17-
    12(3-1-5-20(18,19)7-12)6-
    14-11-9-2-4-13-10(9)15-8-
    16-11/h2,4,8,17H,1,3,5-7H
    2,(H2,13,14,15,16)/t12-/m
    1/s1;
    KCBGMKNRIHGMKM-GFCCVEGCSA-N    		 c1c[nH]c2c1c(ncn2)NCC3(CCCS(=O)(=O)C3)O;
    O[C]1(CCC[S](=O)(=O)C1)CNc2ncnc3[nH]ccc
    23; OC1(CCCS(=O)(=O)C1)CNc1ncnc2[NH]ccc2
    1; c1c[nH]c2c1c(ncn2)NC[C@@]3(CCCS(=O)(=
    O)C3)O; O[C@]1(CCC[S](=O)(=O)C1)CNc2ncnc
    3[nH]ccc23    		 (3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
    12449
    A1A2H    		 1 C13 H13 N7 S2 InChI=1S/C13H13N7S2/c1-2-
    4-10(5-3-1)20-11(15-18-19
    -20)8-21-13-17-16-12(22-1
    3)14-9-6-7-9/h1-5,9H,6-8H
    2,(H,14,16);
    USQKDPBQGLRUOO-UHFFFAOYSA-N    		 C1CC1Nc2sc(SCc3nnnn3c4ccccc4)nn2; C(Sc1n
    nc(NC2CC2)s1)c1nnnn1c1ccccc1; c1ccc(cc1)
    n2c(nnn2)CSc3nnc(s3)NC4CC4    		 N-cyclopropyl-5-{[(1-phenyl-1H-tetrazol-5-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
    12450
    A1A2I    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    5(3-7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t5-/m1/s1;
    UUQYMNPVPQLPID-RXMQYKEDSA-N    		 CC(C)[CH](CN)C(O)=O; CC(C)[C@@H](CN)C(=O
    )O; CC(C)[C@@H](CN)C(O)=O; CC(C)C(CN)C(=
    O)O    		 (2S)-2-(aminomethyl)-3-methylbutanoic acid
    12451
    A1A2J    		 0 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c13-9
    -6-10(12(16)17)14(7-9)11(
    15)8-4-2-1-3-5-8/h1-5,9-1
    0H,6-7,13H2,(H,16,17)/t9-
    ,10-/m0/s1;
    GTODXOQKGULQFP-UWVGGRQHSA-N    		 N[CH]1C[CH](N(C1)C(=O)c2ccccc2)C(O)=O; N
    [C@H]1C[C@H](N(C1)C(=O)c2ccccc2)C(O)=O;
    NC1CC(C(=O)O)N(C1)C(=O)c1ccccc1; c1ccc(c
    c1)C(=O)N2C[C@H](C[C@H]2C(=O)O)N; c1ccc(
    cc1)C(=O)N2CC(CC2C(=O)O)N    		 (2S,4S)-4-amino-1-benzoylpyrrolidine-2-carbaldehyde
    12452
    A1A2K    		 0 C7 H10 N4 O4 InChI=1S/C7H10N4O4/c8-5(7
    (14)15)1-4-2-11(10-9-4)3-
    6(12)13/h2,5H,1,3,8H2,(H,
    12,13)(H,14,15)/t5-/m1/s1;
    SKGULNXKJSHPGF-RXMQYKEDSA-N    		 N[C@H](Cc1cn(CC(O)=O)nn1)C(O)=O; N[CH](C
    c1cn(CC(O)=O)nn1)C(O)=O; c1c(nnn1CC(=O)O
    )C[C@H](C(=O)O)N; c1c(nnn1CC(=O)O)CC(C(=
    O)O)N; OC(=O)Cn1cc(CC(N)C(=O)O)nn1    		 3-[1-(carboxymethyl)-1H-1,2,3-triazol-4-yl]-D-alanine
    12453
    A1A2L    		 2 C26 H32 F2 N4 O InChI=1S/C26H32F2N4O/c1-3
    1(2)11-10-29-26(33)23-15-
    25-21(16-30-32(25)17-18-6
    -4-3-5-7-18)13-20(23)12-1
    9-8-9-22(27)14-24(19)28/h
    8-9,13-16,18H,3-7,10-12,1
    7H2,1-2H3,(H,29,33);
    KRBANHWMWFMMPJ-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cc2c(cc1Cc1ccc(F)cc1F)cnn
    2CC1CCCCC1; CN(C)CCNC(=O)c1cc2c(cc1Cc3cc
    c(cc3F)F)cnn2CC4CCCCC4; CN(C)CCNC(=O)c1c
    c2n(CC3CCCCC3)ncc2cc1Cc4ccc(F)cc4F    		 1-(cyclohexylmethyl)-5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-indazole-6-carboxamide
    12454
    A1A2O    		 2 C23 H28 F2 N4 O InChI=1S/C23H28F2N4O/c1-1
    5(2)14-29-22-12-20(23(30)
    26-7-8-28(3)4)17(10-18(22
    )13-27-29)9-16-5-6-19(24)
    11-21(16)25/h5-6,10-13,15
    H,7-9,14H2,1-4H3,(H,26,30
    );
    TUBNXZBDPQKQDZ-UHFFFAOYSA-N    		 CC(C)Cn1c2cc(c(cc2cn1)Cc3ccc(cc3F)F)C(=O
    )NCCN(C)C; CN(C)CCNC(=O)c1cc2c(cc1Cc1ccc
    (F)cc1F)cnn2CC(C)C; CC(C)Cn1ncc2cc(Cc3cc
    c(F)cc3F)c(cc12)C(=O)NCCN(C)C    		 5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-1H-indazole-6-carboxamide
    12455
    A1A2P    		 3 C17 H24 N6 S InChI=1S/C17H24N6S/c18-13
    -5-1-11(2-6-13)9-20-16-19
    -8-7-15(22-16)23-17-21-10
    -14(24-17)12-3-4-12/h7-8,
    10-13H,1-6,9,18H2,(H2,19,
    20,21,22,23)/t11-,13+;
    OTRMEDHVOTWRMB-BJHJDKERSA-N    		 NC1CCC(CC1)CNc1nc(Nc2ncc(s2)C2CC2)ccn1;
    c1cnc(nc1Nc2ncc(s2)C3CC3)NCC4CCC(CC4)N;
    N[CH]1CC[CH](CC1)CNc2nccc(Nc3sc(cn3)C4CC
    4)n2; N[C@@H]1CC[C@@H](CC1)CNc2nccc(Nc3s
    c(cn3)C4CC4)n2    		 N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
    12456
    A1A2Q    		 4 C15 H19 F3 N6 S InChI=1S/C15H19F3N6S/c16-
    15(17,18)11-8-22-14(25-11
    )24-12-5-6-20-13(23-12)21
    -7-9-1-3-10(19)4-2-9/h5-6
    ,8-10H,1-4,7,19H2,(H2,20,
    21,22,23,24)/t9-,10+;
    LWEHRGMIDUWUJW-AOOOYVTPSA-N    		 c1cnc(nc1Nc2ncc(s2)C(F)(F)F)NCC3CCC(CC3)
    N; N[CH]1CC[CH](CC1)CNc2nccc(Nc3sc(cn3)C
    (F)(F)F)n2; NC1CCC(CC1)CNc1nc(Nc2ncc(s2)
    C(F)(F)F)ccn1; N[C@@H]1CC[C@@H](CC1)CNc2
    nccc(Nc3sc(cn3)C(F)(F)F)n2    		 N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine
    12457
    A1A2R    		 1 C18 H19 N7 O S InChI=1S/C18H19N7OS/c19-4
    -3-15(26)25-18-8-17(9-18,
    10-18)24-14-7-20-6-13(22-
    14)23-16-21-5-12(27-16)11
    -1-2-11/h5-7,11H,1-3,8-10
    H2,(H,25,26)(H2,21,22,23,
    24)/t17-,18+;
    DYAMAWMMRNCOSW-HDICACEKSA-N    		 c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O
    )CC#N)C5CC5; N#CCC(=O)NC12CC(C1)(C2)Nc1n
    c(Nc2ncc(s2)C2CC2)cnc1; O=C(CC#N)NC12CC(
    C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3    		 2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide
    12458
    A1A2S    		 4 C23 H27 Cl N6 S InChI=1S/C23H27ClN6S/c24-
    17-3-1-2-16(11-17)18-10-1
    4(4-7-19(18)25)12-27-22-2
    6-9-8-21(29-22)30-23-28-1
    3-20(31-23)15-5-6-15/h1-3
    ,8-9,11,13-15,18-19H,4-7,
    10,12,25H2,(H2,26,27,28,2
    9,30)/t14-,18-,19+/m1/s1;
    RPZYQSABIKMHOM-ZMYBRWDISA-N    		 N[C@H]1CC[C@@H](CNc2nccc(Nc3sc(cn3)C4CC4
    )n2)C[C@@H]1c5cccc(Cl)c5; c1cc(cc(c1)Cl)
    [C@H]2C[C@@H](CC[C@@H]2N)CNc3nccc(n3)Nc4
    ncc(s4)C5CC5; N[CH]1CC[CH](CNc2nccc(Nc3s
    c(cn3)C4CC4)n2)C[CH]1c5cccc(Cl)c5; Clc1c
    ccc(c1)C1CC(CCC1N)CNc1nc(Nc2ncc(s2)C2CC2
    )ccn1; c1cc(cc(c1)Cl)C2CC(CCC2N)CNc3nccc
    (n3)Nc4ncc(s4)C5CC5    		 N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
    12459
    A1A2T    		 2 C20 H22 N8 O S InChI=1S/C20H22N8OS/c21-9
    -18(10-23-11-18)16(29)28-
    20-6-19(7-20,8-20)27-15-5
    -22-4-14(25-15)26-17-24-3
    -13(30-17)12-1-2-12/h3-5,
    12,23H,1-2,6-8,10-11H2,(H
    ,28,29)(H2,24,25,26,27)/t
    19-,20+;
    KWBIMSBCEJVOFM-BGYRXZFFSA-N    		 c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O
    )C5(CNC5)C#N)C6CC6; O=C(NC12CC(C1)(C2)Nc
    3cncc(Nc4sc(cn4)C5CC5)n3)C6(CNC6)C#N; N#
    CC1(CNC1)C(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc
    (s2)C2CC2)cnc1    		 3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide
    12460
    A1A2V
    CHEMBL5965928    		 1 C23 H25 N3 O4 InChI=1S/C23H25N3O4/c1-5-
    17-12-18(7-6-16(17)2)26-2
    3-19-13-21(29-10-8-27-3)2
    2(30-11-9-28-4)14-20(19)2
    4-15-25-23/h1,6-7,12-15H,
    8-11H2,2-4H3,(H,24,25,26);
    PENVNSXCNXIPIF-UHFFFAOYSA-N    		 Cc1ccc(cc1C#C)Nc2c3cc(c(cc3ncn2)OCCOC)OC
    COC; COCCOc1cc2ncnc(Nc3ccc(C)c(c3)C#C)c2
    cc1OCCOC; C#Cc1cc(ccc1C)Nc1ncnc2cc(OCCOC
    )c(cc21)OCCOC    		 4-methyl Erlotinib;
    N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
    12461
    A1A2Y    		 0 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c1-17
    -8-2-3-11-9(5-8)7(6-14-11
    )4-10(13)12(15)16/h2-3,5-
    6,10,14H,4,13H2,1H3,(H,15
    ,16)/t10-/m0/s1;
    KVNPSKDDJARYKK-JTQLQIEISA-N    		 COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1; COc
    1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N; O=C(O)C(
    N)Cc1c[NH]c2ccc(cc21)OC; COc1ccc2c(c1)c(
    c[nH]2)C[C@@H](C(=O)O)N; COc1ccc2[nH]cc(
    C[CH](N)C(O)=O)c2c1    		 5-methoxy-L-tryptophan
    12462
    A1A2Z    		 1 C19 H22 N3 O7 P InChI=1S/C19H22N3O7P/c1-1
    1-18(23)15(13(8-20-11)10-
    29-30(26,27)28)9-22-17(19
    (24)25)6-12-7-21-16-5-3-2
    -4-14(12)16/h2-5,7-8,17,2
    1-23H,6,9-10H2,1H3,(H,24,
    25)(H2,26,27,28)/t17-/m0/
    s1;
    GXJCERNIMQVBGG-KRWDZBQOSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2c[n
    H]c3c2cccc3)C(=O)O)O; O=P(O)(O)OCc1cnc(C
    )c(O)c1CNC(Cc1c[NH]c2ccccc21)C(=O)O; Cc1
    ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2c[nH]c3c
    cccc23)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(
    O)O)CNC(Cc2c[nH]c3c2cccc3)C(=O)O)O; Cc1n
    cc(CO[P](O)(O)=O)c(CN[CH](Cc2c[nH]c3cccc
    c23)C(O)=O)c1O    		 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan
    12463
    A1A30    		 2 C7 H13 N O4 S InChI=1S/C7H13NO4S/c1-13(
    11,12)8-4-2-3-6(5-8)7(9)1
    0/h6H,2-5H2,1H3,(H,9,10)/
    t6-/m0/s1;
    JYNPFTCJJVIWTD-LURJTMIESA-N    		 C[S](=O)(=O)N1CCC[C@@H](C1)C(O)=O; O=S(C
    )(=O)N1CCCC(C1)C(=O)O; CS(=O)(=O)N1CCCC(
    C1)C(=O)O; CS(=O)(=O)N1CCC[C@@H](C1)C(=O
    )O; C[S](=O)(=O)N1CCC[CH](C1)C(O)=O    		 (3S)-1-(methanesulfonyl)piperidine-3-carboxylic acid
    12464
    A1A31    		 2 C7 H12 N2 O InChI=1S/C7H12N2O/c1-6(10
    )5-9-4-3-8-7(9)2/h3-4,6,1
    0H,5H2,1-2H3/t6-/m1/s1;
    VUFBCWUJICCKDU-ZCFIWIBFSA-N    		 Cc1nccn1C[C@@H](C)O; Cc1nccn1CC(O)C; C[C
    @@H](O)Cn1ccnc1C; C[CH](O)Cn1ccnc1C; Cc1
    nccn1CC(C)O    		 (2R)-1-(2-methyl-1H-imidazol-1-yl)propan-2-ol
    12465
    A1A32    		 2 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-8(7
    -13(10,11)12)9-5-3-2-4-6-
    9/h2-6,8H,7H2,1H3,(H2,10,
    11,12)/t8-/m0/s1;
    HXLOQIXEAPZOSG-QMMMGPOBSA-N    		 C[C@@H](CS(=O)(=O)N)c1ccccc1; C[C@@H](C[
    S](N)(=O)=O)c1ccccc1; NS(=O)(=O)CC(C)c1c
    cccc1; CC(CS(=O)(=O)N)c1ccccc1; C[CH](C[
    S](N)(=O)=O)c1ccccc1    		 (2R)-2-phenylpropane-1-sulfonamide
    12466
    A1A33    		 3 C9 H19 N O InChI=1S/C9H19NO/c1-8(2)1
    0-5-3-4-9(6-10)7-11/h8-9,
    11H,3-7H2,1-2H3;
    LZXLHLSTUPFULX-UHFFFAOYSA-N    		 CC(C)N1CCCC(C1)CO; CC(C)N1CCC[C@H](C1)CO
    ; CC(C)N1CCC[CH](CO)C1; CC(C)N1CCC[C@@H]
    (CO)C1; CC(C)N1CCCC(CO)C1    		 [(3S)-1-(propan-2-yl)piperidin-3-yl]methanol
    12467
    A1A34    		 2 C11 H15 N O2 InChI=1S/C11H15NO2/c1-9-3
    -5-10(6-4-9)7-12-11(13)8-
    14-2/h3-6H,7-8H2,1-2H3,(H
    ,12,13);
    LZKKUVDCFSJGNG-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)COC; COCC(=O)NCc1ccc(C
    )cc1    		 2-methoxy-N-[(4-methylphenyl)methyl]acetamide
    12468
    A1A35
    CHEMBL1866561    		 2 C10 H20 N4 O2 InChI=1S/C10H20N4O2/c1-11
    (2)9(15)13-5-7-14(8-6-13)
    10(16)12(3)4/h5-8H2,1-4H3;
    IQHALCWAYMQEQI-UHFFFAOYSA-N    		 CN(C)C(=O)N1CCN(CC1)C(=O)N(C)C; O=C(N(C)
    C)N1CCN(CC1)C(=O)N(C)C    		 N~1~,N~1~,N~4~,N~4~-tetramethylpiperazine-1,4-dicarboxamide
    12469
    A1A36
    CHEMBL4528011    		 2 C7 H12 N2 S InChI=1S/C7H12N2S/c1-3-7-
    9-5-6(10-7)4-8-2/h5,8H,3-
    4H2,1-2H3;
    CSZFIJNBBMUGDN-UHFFFAOYSA-N    		 CCc1sc(CNC)cn1; CCc1ncc(CNC)s1; CCc1ncc(
    s1)CNC    		 1-(2-ethyl-1,3-thiazol-5-yl)-N-methylmethanamine
    12470
    A1A37    		 2 C11 H17 N3 InChI=1S/C11H17N3/c1-9-3-
    2-4-11(14-9)13-8-10-5-6-1
    2-7-10/h2-4,10,12H,5-8H2,
    1H3,(H,13,14)/t10-/m0/s1;
    GOGVDMSQODUATE-JTQLQIEISA-N    		 Cc1cccc(NC[C@H]2CCNC2)n1; Cc1nc(NCC2CCNC
    2)ccc1; Cc1cccc(NC[CH]2CCNC2)n1; Cc1cccc
    (n1)NCC2CCNC2; Cc1cccc(n1)NC[C@H]2CCNC2    		 6-methyl-N-{[(3S)-pyrrolidin-3-yl]methyl}pyridin-2-amine
    12471
    A1A38    		 3 C8 H10 N2 O InChI=1S/C8H10N2O/c1-7(11
    )10(2)8-4-3-5-9-6-8/h3-6H
    ,1-2H3;
    DIBVGDONZMMHTK-UHFFFAOYSA-N    		 CN(C(C)=O)c1cccnc1; CC(=O)N(C)c1cccnc1 N-methyl-N-(pyridin-3-yl)acetamide
    12472
    A1A39    		 1 C10 H16 N4 InChI=1S/C10H16N4/c1-11-9
    -4-3-7-14(8-9)10-5-2-6-12
    -13-10/h2,5-6,9,11H,3-4,7
    -8H2,1H3/t9-/m1/s1;
    QLSDWIHANVSIEK-SECBINFHSA-N    		 CNC1CCCN(C1)c2cccnn2; CN[CH]1CCCN(C1)c2c
    ccnn2; CNC1CCCN(C1)c1nnccc1; CN[C@H]1CCC
    N(C1)c2cccnn2    		 (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine
    12473
    A1A3A    		 2 C36 H40 N12 O6 InChI=1S/C36H40N12O6/c1-7
    -47-25(13-19(3)43-47)33(5
    1)41-35-39-23-15-21(31(37
    )49)17-27(53-5)29(23)45(3
    5)11-9-10-12-46-30-24(16-
    22(32(38)50)18-28(30)54-6
    )40-36(46)42-34(52)26-14-
    20(4)44-48(26)8-2/h9-10,1
    3-18H,7-8,11-12H2,1-6H3,(
    H2,37,49)(H2,38,50)(H,39,
    41,51)(H,40,42,52)/b10-9+;
    YEJJHVBGRSTCLL-MDZDMXLPSA-N    		 CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CC=C
    Cn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OC)c46)
    C(N)=O)C(N)=O; CCn1nc(C)cc1C(=O)Nc2nc3cc
    (cc(OC)c3n2C\C=C\Cn4c(NC(=O)c5cc(C)nn5CC
    )nc6cc(cc(OC)c46)C(N)=O)C(N)=O; CCn1c(cc
    (n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(
    cc(cc5OC)C(=O)N)nc4NC(=O)c6cc(nn6CC)C)OC
    )C(=O)N; CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(
    c3n2CC=CCn4c5c(cc(cc5OC)C(=O)N)nc4NC(=O)
    c6cc(nn6CC)C)OC)C(=O)N; Cc1cc(C(=O)Nc2nc
    3cc(cc(OC)c3n2C\C=C\Cn2c3c(OC)cc(cc3nc2N
    C(=O)c2cc(C)nn2CC)C(N)=O)C(N)=O)n(CC)n1    		 1,1'-[(2E)-but-2-ene-1,4-diyl]bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazole-5-carboxamide}
    12474
    A1A3B    		 3 C15 H18 F N2 O4 P InChI=1S/C15H18FN2O4P/c1-
    17-13-8-14(18-4-2-3-5-18)
    12(16)7-11(13)10(6-15(17)
    19)9-23(20,21)22/h6-8H,2-
    5,9H2,1H3,(H2,20,21,22);
    MLFCPSYHIKBWQX-UHFFFAOYSA-N    		 O=P(O)(O)CC1=CC(=O)N(C)c2cc(c(F)cc21)N1C
    CCC1; CN1c2cc(c(cc2C(=CC1=O)CP(=O)(O)O)F
    )N3CCCC3; CN1C(=O)C=C(C[P](O)(O)=O)c2cc(
    F)c(cc12)N3CCCC3    		 {[6-fluoro-1-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
    12475
    A1A3C    		 2 C28 H37 N5 O5 InChI=1S/C28H37N5O5/c1-29
    -27(34)19-12-20(13-19)33-
    22-14-17(28(35)30-10-7-11
    -32(2)3)8-9-21(22)31-26(3
    3)18-15-23(36-4)25(38-6)2
    4(16-18)37-5/h8-9,14-16,1
    9-20H,7,10-13H2,1-6H3,(H,
    29,34)(H,30,35)/t19-,20-;
    COJOXDOWRKQNIY-MXVIHJGJSA-N    		 CNC(=O)[CH]1C[CH](C1)n2c3cc(ccc3nc2c4cc(
    OC)c(OC)c(OC)c4)C(=O)NCCCN(C)C; CNC(=O)[
    C@@H]1C[C@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(
    OC)c(OC)c4)C(=O)NCCCN(C)C; CNC(=O)C1CC(C
    1)n2c3cc(ccc3nc2c4cc(c(c(c4)OC)OC)OC)C(=
    O)NCCCN(C)C; CN(C)CCCNC(=O)c1ccc2nc(c3cc
    (OC)c(OC)c(OC)c3)n(c2c1)C1CC(C1)C(=O)NC    		 N-[3-(dimethylamino)propyl]-1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
    12476
    A1A3D    		 2 C30 H39 N5 O5 InChI=1S/C30H39N5O5/c1-31
    -29(36)21-12-22(13-21)35-
    24-14-19(30(37)32-17-18-8
    -10-34(2)11-9-18)6-7-23(2
    4)33-28(35)20-15-25(38-3)
    27(40-5)26(16-20)39-4/h6-
    7,14-16,18,21-22H,8-13,17
    H2,1-5H3,(H,31,36)(H,32,3
    7)/t21-,22-;
    UIZVBBVWCDAVED-HZCBDIJESA-N    		 CNC(=O)C1CC(C1)n2c3cc(ccc3nc2c4cc(c(c(c4
    )OC)OC)OC)C(=O)NCC5CCN(CC5)C; CNC(=O)[CH
    ]1C[CH](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(
    OC)c4)C(=O)NCC5CCN(C)CC5; CNC(=O)[C@H]1C
    [C@@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(O
    C)c4)C(=O)NCC5CCN(C)CC5; CN1CCC(CNC(=O)c
    2ccc3nc(c4cc(OC)c(OC)c(OC)c4)n(C4CC(C4)C
    (=O)NC)c3c2)CC1    		 1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
    12477
    A1A3E    		 1 C11 H14 Cl N5 InChI=1S/C11H14ClN5/c1-2-
    9-15-10(13)16-11(14)17(9)
    8-5-3-7(12)4-6-8/h3-6,9H,
    2H2,1H3,(H4,13,14,15,16)/
    t9-/m0/s1;
    WUZZGEOZQYQDRK-VIFPVBQESA-N    		 CCC1N=C(N=C(N1c2ccc(cc2)Cl)N)N; CC[C@H]1
    N=C(N=C(N1c2ccc(cc2)Cl)N)N; Clc1ccc(cc1)
    N1C(N)=NC(N)=NC1CC; CC[C@H]1N=C(N)N=C(N)
    N1c2ccc(Cl)cc2; CC[CH]1N=C(N)N=C(N)N1c2c
    cc(Cl)cc2    		 (6S)-1-(4-chlorophenyl)-6-ethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
    12478
    A1A3F    		 4 C15 H16 N4 InChI=1S/C15H16N4/c1-10-3
    -14(19-15(17)4-10)13-6-11
    (8-16)5-12(7-13)9-18-2/h3
    -7,18H,9H2,1-2H3,(H2,17,1
    9);
    KMIIYZIQKGGZIB-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)c2cc(cc(c2)C#N)CNC; CNCc1c
    c(cc(c1)c2cc(C)cc(N)n2)C#N; Cc1cc(nc(N)c
    1)c1cc(C#N)cc(CNC)c1    		 (3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile
    12479
    A1A3G    		 1 C24 H30 N7 O9 P InChI=1S/C24H30N7O9P/c25-
    21-20-22(28-11-27-21)31(1
    2-29-20)19-9-17(32)18(39-
    19)10-38-41(36,37)40-14-5
    -3-13(4-6-14)8-16(24(34)3
    5)30-23(33)15-2-1-7-26-15
    /h3-6,11-12,15-19,26,32H,
    1-2,7-10H2,(H,30,33)(H,34
    ,35)(H,36,37)(H2,25,27,28
    );
    FVPBNOZKHKXLRZ-UHFFFAOYSA-N    		 c1cc(ccc1C[C@H](C(=O)O)NC(=O)[C@@H]2CCCN
    2)OP(=O)(O)OC[C@H]3[C@H](C[C@H](O3)n4cnc
    5c4ncnc5N)O; Nc1ncnc2n(cnc12)[CH]3C[CH](
    O)[CH](CO[P](O)(=O)Oc4ccc(C[CH](NC(=O)[C
    H]5CCCN5)C(O)=O)cc4)O3; c1cc(ccc1CC(C(=O
    )O)NC(=O)C2CCCN2)OP(=O)(O)OCC3C(CC(O3)n4
    cnc5c4ncnc5N)O; Nc1ncnc2n(cnc12)[C@@H]3C
    [C@H](O)[C@H](CO[P](O)(=O)Oc4ccc(C[C@@H]
    (NC(=O)[C@@H]5CCCN5)C(O)=O)cc4)O3; O=C(O
    )C(NC(=O)C1CCCN1)Cc1ccc(cc1)OP(=O)(O)OCC
    1OC(CC1O)n1cnc2c(N)ncnc21    		 (2R)-3-(4-{[(S)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)-2-{[(2R)-pyrrolidine-2-carbonyl]amino}propanoic acid (non-preferred name)
    12480
    A1A3H    		 1 C19 H23 N6 O8 P InChI=1S/C19H23N6O8P/c20-
    12(19(27)28)5-10-1-3-11(4
    -2-10)33-34(29,30)31-7-14
    -13(26)6-15(32-14)25-9-24
    -16-17(21)22-8-23-18(16)2
    5/h1-4,8-9,12-15,26H,5-7,
    20H2,(H,27,28)(H,29,30)(H
    2,21,22,23);
    FVTPNOGUOYZKIO-UHFFFAOYSA-N    		 c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)OCC2C(CC(O
    2)n3cnc4c3ncnc4N)O; N[CH](Cc1ccc(O[P](O)
    (=O)OC[CH]2O[CH](C[CH]2O)n3cnc4c(N)ncnc3
    4)cc1)C(O)=O; O=C(O)C(N)Cc1ccc(cc1)OP(=O
    )(O)OCC1OC(CC1O)n1cnc2c(N)ncnc21; N[C@@H
    ](Cc1ccc(O[P](O)(=O)OC[C@@H]2O[C@H](C[C@
    @H]2O)n3cnc4c(N)ncnc34)cc1)C(O)=O; c1cc(
    ccc1C[C@@H](C(=O)O)N)OP(=O)(O)OC[C@H]2[C
    @H](C[C@@H](O2)n3cnc4c3ncnc4N)O    		 (2R)-2-amino-3-(4-{[(R)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)propanoic acid (non-preferred name)
    12481
    A1A3I    		 2 C13 H16 N6 O S InChI=1S/C13H16N6OS/c14-2
    -4-16-13(20)10-7-19(5-6-2
    1-10)12-9-1-3-15-11(9)17-
    8-18-12/h1,3,7-8H,2,4-6,1
    4H2,(H,16,20)(H,15,17,18);
    CTPKBBPXVZYOPM-UHFFFAOYSA-N    		 c1c[nH]c2c1c(ncn2)N3CCSC(=C3)C(=O)NCCN;
    NCCNC(=O)C1=CN(CCS1)c2ncnc3[nH]ccc23; NC
    CNC(=O)C1=CN(CCS1)c1ncnc2[NH]ccc12    		 N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-1,4-thiazine-6-carboxamide
    12482
    A1A3J    		 1 C12 H15 N7 O S InChI=1S/C12H15N7OS/c13-1
    -2-14-12(20)8-5-19(3-4-21
    -8)11-9-10(16-6-15-9)17-7
    -18-11/h5-7H,1-4,13H2,(H,
    14,20)(H,15,16,17,18);
    VRAFPHRHTNMYTP-UHFFFAOYSA-N    		 NCCNC(=O)C1=CN(CCS1)c2ncnc3nc[nH]c23; c1
    [nH]c2c(n1)ncnc2N3CCSC(=C3)C(=O)NCCN; NC
    CNC(=O)C1=CN(CCS1)c1ncnc2nc[NH]c12    		 N-(2-aminoethyl)-4-(7H-purin-6-yl)-3,4-dihydro-2H-1,4-thiazine-6-carboxamide
    12483
    A1A3K    		 1 C19 H16 Cl N5 O InChI=1S/C19H16ClN5O/c1-1
    2(14-7-15(10-21-9-14)19-2
    2-11-18(20)24-19)26-16-4-
    2-3-13(8-16)17-5-6-23-25-
    17/h2-12H,1H3,(H,22,24)(H
    ,23,25)/t12-/m1/s1;
    FKQIJOHOBMULLA-GFCCVEGCSA-N    		 C[C@@H](Oc1cccc(c1)c2[nH]ncc2)c3cncc(c3)
    c4[nH]cc(Cl)n4; CC(c1cc(cnc1)c2[nH]cc(n2
    )Cl)Oc3cccc(c3)c4ccn[nH]4; C[C@H](c1cc(c
    nc1)c2[nH]cc(n2)Cl)Oc3cccc(c3)c4ccn[nH]4
    ; C[CH](Oc1cccc(c1)c2[nH]ncc2)c3cncc(c3)
    c4[nH]cc(Cl)n4; Clc1nc([NH]c1)c1cc(cnc1)
    C(C)Oc1cccc(c1)c1ccn[NH]1    		 (3P)-3-(4-chloro-1H-imidazol-2-yl)-5-[(1R)-1-{[(3M)-3-(1H-pyrazol-5-yl)phenyl]oxy}ethyl]pyridine
    12484
    A1A3L    		 1 C9 H16 N4 O10 P2 InChI=1S/C9H16N4O10P2/c10
    -6-1-2-13(8(14)12-6)7-3-9
    (11,15)5(22-7)4-21-25(19,
    20)23-24(16,17)18/h1-2,5,
    7,15H,3-4,11H2,(H,19,20)(
    H2,10,12,14)(H2,16,17,18)
    /t5-,7-,9-/m1/s1;
    XAPJNFNJUSYHIU-SLBFFKMLSA-N    		 C1C(OC(C1(N)O)COP(=O)(O)OP(=O)(O)O)N2C=C
    C(=NC2=O)N; C1[C@@H](O[C@@H]([C@]1(N)O)C
    OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N; NC1
    =NC(=O)N(C=C1)[CH]2C[C](N)(O)[CH](CO[P](
    O)(=O)O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)
    [C@H]2C[C@@](N)(O)[C@@H](CO[P](O)(=O)O[P
    ](O)(O)=O)O2; O=P(O)(O)OP(=O)(O)OCC1OC(C
    C1(N)O)N1C=CC(N)=NC1=O    		 4-amino-1-{(3xi)-3-C-amino-2-deoxy-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-beta-D-threo-pentofuranosyl}pyrimidin-2(1H)-one
    12485
    A1A3M
    CHEMBL3786541    		 0 C4 H6 N2 O2 InChI=1S/C4H6N2O2/c7-4(8)
    3-1-2-5-6-3/h2-3,6H,1H2,(
    H,7,8)/t3-/m0/s1;
    XURCTOYGFOIZLA-VKHMYHEASA-N    		 OC(=O)[CH]1CC=NN1; OC(=O)[C@@H]1CC=NN1;
    O=C(O)C1CC=NN1; C1C=NN[C@@H]1C(=O)O; C1C
    =NNC1C(=O)O    		 (5S)-4,5-dihydro-1H-pyrazole-5-carboxylic acid
    12486
    A1A3N    		 1 C24 H23 N5 O2 InChI=1S/C24H23N5O2/c30-2
    3(20-9-4-11-26-20)27-21-1
    5-28(13-10-18(21)17-6-2-1
    -3-7-17)24(31)19-8-5-12-2
    9-16-25-14-22(19)29/h1-9,
    11-12,14,16,18,21,26H,10,
    13,15H2,(H,27,30)/t18-,21
    +/m0/s1;
    HKQMQULFONPPAN-GHTZIAJQSA-N    		 O=C(N[CH]1CN(CC[CH]1c2ccccc2)C(=O)c3cccn
    4cncc34)c5[nH]ccc5; O=C(N[C@@H]1CN(CC[C@
    H]1c2ccccc2)C(=O)c3cccn4cncc34)c5[nH]ccc
    5; c1ccc(cc1)[C@@H]2CCN(C[C@H]2NC(=O)c3c
    cc[nH]3)C(=O)c4cccn5c4cnc5; O=C(c1cccn2c
    ncc21)N1CCC(C(NC(=O)c2ccc[NH]2)C1)c1cccc
    c1; c1ccc(cc1)C2CCN(CC2NC(=O)c3ccc[nH]3)
    C(=O)c4cccn5c4cnc5    		 N-{(3S,4S)-1-[(4S)-imidazo[1,5-a]pyridine-8-carbonyl]-4-phenylpiperidin-3-yl}-1H-pyrrole-2-carboxamide
    12487
    A1A3O    		 1 C24 H21 N5 O3 InChI=1S/C24H21N5O3/c30-2
    4(21-8-4-10-28-17-25-16-2
    3(21)28)27-13-11-26(12-14
    -27)22-9-2-1-7-20(22)18-5
    -3-6-19(15-18)29(31)32/h1
    -10,15-17H,11-14H2;
    RAJYUQUPQDWVAH-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)c2ccccc2N3CCN(CC3)
    C(=O)c4cccn5cncc45; O=C(c1cccn2cncc21)N1
    CCN(CC1)c1ccccc1c1cccc(c1)[N+]([O-])=O;
    c1ccc(c(c1)c2cccc(c2)[N+](=O)[O-])N3CCN(
    CC3)C(=O)c4cccn5c4cnc5    		 [(4R)-imidazo[1,5-a]pyridin-8-yl]{4-[(1M)-3'-nitro[1,1'-biphenyl]-2-yl]piperazin-1-yl}methanone
    12488
    A1A3P
    CHEMBL1388095    		 1 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-11
    (17)12-4-6-13(7-5-12)15-1
    4(18)10-16-8-2-3-9-16/h4-
    7H,2-3,8-10H2,1H3,(H,15,1
    8);
    BTFSIMIIDGGVRU-UHFFFAOYSA-N    		 CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1; CC(=O)c1
    ccc(cc1)NC(=O)CN2CCCC2; O=C(Nc1ccc(cc1)C
    (C)=O)CN1CCCC1    		 N-(4-acetylphenyl)-2-(pyrrolidin-1-yl)acetamide
    12489
    A1A3Q    		 2 C10 H12 N4 O InChI=1S/C10H12N4O/c1-7(1
    1-8(2)15)10-13-12-9-5-3-4
    -6-14(9)10/h3-7H,1-2H3,(H
    ,11,15)/t7-/m0/s1;
    VMFJFKMORNSDKQ-ZETCQYMHSA-N    		 C[C@@H](c1nnc2n1cccc2)NC(=O)C; CC(c1nnc2
    n1cccc2)NC(=O)C; C[CH](NC(C)=O)c1nnc2ccc
    cn12; C[C@H](NC(C)=O)c1nnc2ccccn12; CC(=
    O)NC(C)c1nnc2ccccn21    		 N-{(1R)-1-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}acetamide
    12490
    A1A3R    		 2 C9 H14 Cl N3 O S InChI=1S/C9H14ClN3OS/c1-6
    -5-14-7(2)3-13(6)4-8-9(10
    )15-12-11-8/h6-7H,3-5H2,1
    -2H3/t6-,7+/m1/s1;
    WFCPFRCXTJZDAM-RQJHMYQMSA-N    		 C[C@H]1CN([C@@H](CO1)C)Cc2c(snn2)Cl; CC1
    CN(C(CO1)C)Cc2c(snn2)Cl; CC1COC(C)CN1Cc1
    nnsc1Cl; C[C@H]1CN(Cc2nnsc2Cl)[C@H](C)CO
    1; C[CH]1CN(Cc2nnsc2Cl)[CH](C)CO1    		 (2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine
    12491
    A1A3S    		 8 C9 H18 N2 O3 S InChI=1S/C9H18N2O3S/c1-10
    (15(2,13)14)8-9(12)11-6-4
    -3-5-7-11/h3-8H2,1-2H3;
    CPSZUJVUZDHXHY-UHFFFAOYSA-N    		 CN(CC(=O)N1CCCCC1)S(=O)(=O)C; CN(CC(=O)N
    1CCCCC1)[S](C)(=O)=O; O=C(CN(C)S(C)(=O)=
    O)N1CCCCC1    		 N-methyl-N-[2-oxo-2-(piperidin-1-yl)ethyl]methanesulfonamide
    12492
    A1A3T    		 1 C9 H16 N4 InChI=1S/C9H16N4/c1-12-7-
    9(6-11-12)8-13-4-2-10-3-5
    -13/h6-7,10H,2-5,8H2,1H3;
    QQINQSPEYDVMCD-UHFFFAOYSA-N    		 Cn1cc(cn1)CN2CCNCC2; Cn1cc(CN2CCNCC2)cn1 1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazine
    12493
    A1A3U    		 2 C10 H14 N2 InChI=1S/C10H14N2/c1-8(12
    -10-4-5-10)9-3-2-6-11-7-9
    /h2-3,6-8,10,12H,4-5H2,1H
    3/t8-/m0/s1;
    XJCXOPUZWYXCES-QMMMGPOBSA-N    		 C[C@@H](c1cccnc1)NC2CC2; CC(NC1CC1)c1ccc
    nc1; C[CH](NC1CC1)c2cccnc2; C[C@H](NC1CC
    1)c2cccnc2; CC(c1cccnc1)NC2CC2    		 N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanamine
    12494
    A1A3V    		 1 C9 H19 N O InChI=1S/C9H19NO/c1-8(11)
    7-10-9-5-3-2-4-6-9/h8-11H
    ,2-7H2,1H3/t8-/m1/s1;
    HFHPBMVMXFZJNO-MRVPVSSYSA-N    		 C[C@@H](CNC1CCCCC1)O; C[CH](O)CNC1CCCCC1
    ; C[C@@H](O)CNC1CCCCC1; CC(O)CNC1CCCCC1;
    CC(CNC1CCCCC1)O    		 (2R)-1-(cyclohexylamino)propan-2-ol
    12495
    A1A3W    		 3 C9 H14 N2 InChI=1S/C9H14N2/c1-3-9(1
    0-2)8-4-6-11-7-5-8/h4-7,9
    -10H,3H2,1-2H3/t9-/m1/s1;
    LOFCJGPTBIGJGR-SECBINFHSA-N    		 CC[C@H](NC)c1ccncc1; CC[C@@H](c1ccncc1)N
    C; CC[CH](NC)c1ccncc1; CNC(CC)c1ccncc1;
    CCC(c1ccncc1)NC    		 (1R)-N-methyl-1-(pyridin-4-yl)propan-1-amine
    12496
    A1A3X    		 1 C8 H18 N2 InChI=1S/C8H18N2/c1-8-4-2
    -3-6-10(8)7-5-9/h8H,2-7,9
    H2,1H3/t8-/m0/s1;
    DBSDZVMWEMKFCH-QMMMGPOBSA-N    		 CC1CCCCN1CCN; C[C@@H]1CCCCN1CCN; C[C@H]1
    CCCCN1CCN; C[CH]1CCCCN1CCN; NCCN1CCCCC1C    		 2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine
    12497
    A1A3Y    		 4 C8 H18 N2 InChI=1S/C8H18N2/c1-8(2)4
    -3-6-10(8)7-5-9/h3-7,9H2,
    1-2H3;
    ZSHAGSDVWLLMSY-UHFFFAOYSA-N    		 CC1(CCCN1CCN)C; CC1(C)CCCN1CCN 2-(2,2-dimethylpyrrolidin-1-yl)ethan-1-amine
    12498
    A1A3Z    		 1 C12 H17 N O InChI=1S/C12H17NO/c1-4-13
    (5-2)12(14)11-9-7-6-8-10(
    11)3/h6-9H,4-5H2,1-3H3;
    KUYQDJOFVBGZID-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccccc1C; Cc1ccccc1C(=O)N(C
    C)CC    		 N,N-diethyl-2-methylbenzamide
    12499
    A1A40    		 1 C16 H8 F4 O3 S InChI=1S/C16H8F4O3S/c1-23
    -14-12(19)8(5-9(18)13(14)
    20)11-7-3-2-6(17)4-10(7)2
    4-15(11)16(21)22/h2-5H,1H
    3,(H,21,22);
    FXLDAQFHCAENIV-UHFFFAOYSA-N    		 COc1c(F)c(F)cc(c1F)c2c(sc3cc(F)ccc23)C(O
    )=O; COc1c(c(cc(c1F)F)c2c3ccc(cc3sc2C(=O
    )O)F)F; Fc1cc(c2c3ccc(F)cc3sc2C(=O)O)c(F
    )c(OC)c1F    		 (3M)-6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
    12500
    A1A41    		 1 C11 H10 N4 O2 S2 InChI=1S/C11H10N4O2S2/c12
    -9-13-14-10(19-9)18-6-5-1
    5-7-3-1-2-4-8(7)17-11(15)
    16/h1-4H,5-6H2,(H2,12,13);
    GBKTZZQCVCFNNJ-UHFFFAOYSA-N    		 O=C1Oc2ccccc2N1CCSc1nnc(N)s1; Nc1sc(SCCN
    2C(=O)Oc3ccccc23)nn1; c1ccc2c(c1)N(C(=O)
    O2)CCSc3nnc(s3)N    		 3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3H)-one
    12501
    A1A42    		 1 C16 H18 N2 O5 InChI=1S/C16H18N2O5/c1-9-
    2-3-11(16(21)22)7-18(9)15
    (20)10-4-5-12-13(6-10)23-
    8-14(19)17-12/h4-6,9,11H,
    2-3,7-8H2,1H3,(H,17,19)(H
    ,21,22)/t9-,11+/m0/s1;
    LNIUEVJJANKPAY-GXSJLCMTSA-N    		 CC1CCC(CN1C(=O)c2ccc3c(c2)OCC(=O)N3)C(=O
    )O; C[C@H]1CC[C@H](CN1C(=O)c2ccc3NC(=O)C
    Oc3c2)C(O)=O; O=C(O)C1CCC(C)N(C1)C(=O)c1
    ccc2NC(=O)COc2c1; C[CH]1CC[CH](CN1C(=O)c
    2ccc3NC(=O)COc3c2)C(O)=O; C[C@H]1CC[C@H]
    (CN1C(=O)c2ccc3c(c2)OCC(=O)N3)C(=O)O    		 (3R,6S)-6-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidine-3-carboxylic acid
    12502
    A1A43    		 14 C31 H63 N2 O6 P InChI=1S/C31H63N2O6P/c1-3
    -5-7-9-11-13-14-15-17-18-
    20-22-24-30(34)29(28-39-4
    0(36,37)38-27-26-32)33-31
    (35)25-23-21-19-16-12-10-
    8-6-4-2/h22,24,29-30,34H,
    3-21,23,25-28,32H2,1-2H3,
    (H,33,35)(H,36,37)/b24-22
    +/t29-,30+/m0/s1;
    ZIEWVPJUBVRCAL-DQBIDPIGSA-N    		 CCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)O
    CCN)NC(=O)CCCCCCCCCCC; CCCCCCCCCCCC\C=C\
    [C@@H](O)[C@H](CO[P](O)(=O)OCCN)NC(=O)CC
    CCCCCCCCC; CCCCCCCCCCCC/C=C/[C@H]([C@H](
    COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC)O; CCCC
    CCCCCCCCC=CC(C(COP(=O)(O)OCCN)NC(=O)CCCC
    CCCCCCC)O; NCCOP(O)(=O)OCC(NC(=O)CCCCCCC
    CCCC)C(O)\C=C\CCCCCCCCCCCC    		 2-aminoethyl (2S,3R,4E)-2-dodecanamido-3-hydroxyheptadec-4-en-1-yl hydrogen (S)-phosphate
    12503
    A1A44    		 4 C29 H56 N O5 P InChI=1S/C29H56NO5P/c1-3-
    5-7-9-11-13-14-15-17-18-2
    0-22-24-28-27(26-34-36(32
    ,33)35-28)30-29(31)25-23-
    21-19-16-12-10-8-6-4-2/h2
    2,24,27-28H,3-21,23,25-26
    H2,1-2H3,(H,30,31)(H,32,3
    3)/b24-22+/t27-,28+/m0/s1;
    WCWADZSYRHRKHD-LVDQGNEYSA-N    		 CCCCCCCCCCCC/C=C/[C@@H]1[C@H](COP(=O)(O1
    )O)NC(=O)CCCCCCCCCCC; CCCCCCCCCCCC/C=C/[
    C@H]1O[P](O)(=O)OC[C@@H]1NC(=O)CCCCCCCCC
    CC; CCCCCCCCCCCCC=CC1C(COP(=O)(O1)O)NC(=
    O)CCCCCCCCCCC; CCCCCCCCCCCCC=C[CH]1O[P](
    O)(=O)OC[CH]1NC(=O)CCCCCCCCCCC; O=P1(O)O
    CC(NC(=O)CCCCCCCCCCC)C(/C=C/CCCCCCCCCCCC
    )O1    		 N-{(2S,4R,5S)-2-hydroxy-2-oxo-4-[(1E,7Z)-tetradeca-1,7-dien-1-yl]-1,3,2lambda~5~-dioxaphosphinan-5-yl}dodecanamide
    12504
    A1A45
    CHEMBL5199889    		 1 C21 H18 Br N3 O2 S InChI=1S/C21H18BrN3O2S/c1
    -21(2,19(26)27)28-20-24-1
    8-17(8-5-11-23-18)25(20)1
    2-13-9-10-16(22)15-7-4-3-
    6-14(13)15/h3-11H,12H2,1-
    2H3,(H,26,27);
    VKHXJKYGFGXZSS-UHFFFAOYSA-N    		 CC(C)(C(=O)O)Sc1nc2c(n1Cc3ccc(c4c3cccc4)
    Br)cccn2; CC(C)(Sc1nc2ncccc2n1Cc3ccc(Br)
    c4ccccc34)C(O)=O; O=C(O)C(C)(C)Sc1nc2ncc
    cc2n1Cc1ccc(Br)c2ccccc21    		 2-({1-[(4-bromonaphthalen-1-yl)methyl]-1H-imidazo[4,5-b]pyridin-2-yl}sulfanyl)-2-methylpropanoic acid
    12505
    A1A46    		 1 C14 H19 N O6 InChI=1S/C14H19NO6/c1-8(1
    7)13(19)12(7-16)15-11(14(
    20)21)6-9-2-4-10(18)5-3-9
    /h2-5,11-13,15-16,18-19H,
    6-7H2,1H3,(H,20,21)/t11-,
    12-,13+/m0/s1;
    FFYADCDWUVDZPP-RWMBFGLXSA-N    		 Oc1ccc(CC(NC(CO)C(O)C(C)=O)C(=O)O)cc1; C
    C(=O)[CH](O)[CH](CO)N[CH](Cc1ccc(O)cc1)C
    (O)=O; CC(=O)C(C(CO)NC(Cc1ccc(cc1)O)C(=O
    )O)O; CC(=O)[C@H]([C@H](CO)N[C@@H](Cc1cc
    c(cc1)O)C(=O)O)O; CC(=O)[C@@H](O)[C@H](C
    O)N[C@@H](Cc1ccc(O)cc1)C(O)=O    		 (2S)-2-{[(2S,3S)-1,3-dihydroxy-4-oxopentan-2-yl]amino}-3-(4-hydroxyphenyl)propanoic acid
    12506
    A1A47    		 1 C11 H13 N3 O4 S2 InChI=1S/C11H13N3O4S2/c15
    -11(16)8-4-2-6-14(8)20(17
    ,18)9-5-1-3-7-10(9)13-19-
    12-7/h1,3,5,8,12-13H,2,4,
    6H2,(H,15,16)/t8-/m0/s1;
    ZIDRFWNFWXIGBM-QMMMGPOBSA-N    		 O=C(O)C1CCCN1S(=O)(=O)c1cccc2NSNc21; OC(
    =O)[C@@H]1CCCN1[S](=O)(=O)c2cccc3NSNc23;
    c1cc2c(c(c1)S(=O)(=O)N3CCCC3C(=O)O)NSN2
    ; c1cc2c(c(c1)S(=O)(=O)N3CCC[C@H]3C(=O)O
    )NSN2; OC(=O)[CH]1CCCN1[S](=O)(=O)c2cccc
    3NSNc23    		 1-[(1R,6S,8R)-8lambda~4~-thia-7,9-diazatetracyclo[4.3.0.0~1,8~.0~6,8~]nona-2,4-diene-2-sulfonyl]-L-proline
    12507
    A1A48    		 0 C18 H16 N4 O5 InChI=1S/C18H16N4O5/c19-1
    2(5-6-15(23)24)17-21-14(1
    8(27)22(17)9-16(25)26)7-1
    0-8-20-13-4-2-1-3-11(10)1
    3/h1-4,7-8,19-20H,5-6,9H2
    ,(H,23,24)(H,25,26)/b14-7
    -,19-12-;
    QVDHEUVDWAUECU-OBDXYOGDSA-N    		 c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(=
    N)CCC(=O)O)CC(=O)O; [H]/N=C(/CCC(=O)O)\C
    1=N/C(=C\c2c[nH]c3c2cccc3)/C(=O)N1CC(=O)
    O; OC(=O)CCC(=N)C1=NC(=Cc2c[nH]c3ccccc23
    )C(=O)N1CC(O)=O; O=C1C(/N=C(C(=N)CCC(=O)
    O)N1CC(O)=O)=C/c1c[NH]c2ccccc21; OC(=O)C
    CC(=N)C1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1
    CC(O)=O    		 (4Z)-4-{(4Z)-1-(carboxymethyl)-4-[(1H-indol-3-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}-4-iminobutanoic acid
    12508
    A1A49
    CHEMBL5442561    		 1 C15 H16 N4 O InChI=1S/C15H16N4O/c20-9-
    12(8-11-4-2-1-3-5-11)19-1
    5-13-6-7-16-14(13)17-10-1
    8-15/h1-7,10,12,20H,8-9H2
    ,(H2,16,17,18,19)/t12-/m0
    /s1;
    UFJRTIGEGHHQOH-LBPRGKRZSA-N    		 OCC(Cc1ccccc1)Nc1ncnc2[NH]ccc21; c1ccc(c
    c1)CC(CO)Nc2c3cc[nH]c3ncn2; c1ccc(cc1)C[
    C@@H](CO)Nc2c3cc[nH]c3ncn2; OC[CH](Cc1cc
    ccc1)Nc2ncnc3[nH]ccc23; OC[C@H](Cc1ccccc
    1)Nc2ncnc3[nH]ccc23    		 (2S)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12509
    A1A4A    		 4 C9 H13 N3 O2 S InChI=1S/C9H13N3O2S/c1-2-
    7-11-12-9(15-7)10-8(13)6-
    4-3-5-14-6/h6H,2-5H2,1H3,
    (H,10,12,13);
    KKBVPDRSYCAPEU-UHFFFAOYSA-N    		 CCc1nnc(s1)NC(=O)C2CCCO2; CCc1sc(NC(=O)[
    C@H]2CCCO2)nn1; CCc1sc(NC(=O)[CH]2CCCO2)
    nn1; O=C(Nc1nnc(CC)s1)C1CCCO1; CCc1nnc(s
    1)NC(=O)[C@H]2CCCO2    		 (2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
    12510
    A1A4B    		 1 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-8-
    5-3-4-6-13(8)11(14)10-9(2
    )12-7-15-10/h7-8H,3-6H2,1
    -2H3/t8-/m0/s1;
    YWRNHBFWWBSTNH-QMMMGPOBSA-N    		 O=C(N1CCCCC1C)c1scnc1C; Cc1c(scn1)C(=O)N
    2CCCC[C@@H]2C; C[CH]1CCCCN1C(=O)c2scnc2C
    ; C[C@H]1CCCCN1C(=O)c2scnc2C; Cc1c(scn1)
    C(=O)N2CCCCC2C    		 [(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone
    12511
    A1A4C    		 1 C21 H29 N2 O4 P InChI=1S/C21H29N2O4P/c1-1
    5-19(14-28(25,26)27)18-9-
    8-17(22-10-4-5-11-22)12-2
    0(18)23(21(15)24)13-16-6-
    2-3-7-16/h8-9,12,16H,2-7,
    10-11,13-14H2,1H3,(H2,25,
    26,27);
    BDTXVWMOHGBEPP-UHFFFAOYSA-N    		 CC1=C(c2ccc(cc2N(C1=O)CC3CCCC3)N4CCCC4)C
    P(=O)(O)O; O=P(O)(O)CC=1c2ccc(cc2N(CC2CC
    CC2)C(=O)C=1C)N1CCCC1; CC1=C(C[P](O)(O)=
    O)c2ccc(cc2N(CC3CCCC3)C1=O)N4CCCC4    		 {[1-(cyclopentylmethyl)-3-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
    12512
    A1A4D    		 2 C14 H16 N O4 P InChI=1S/C14H16NO4P/c1-15
    -13-6-10(9-2-3-9)4-5-12(1
    3)11(7-14(15)16)8-20(17,1
    8)19/h4-7,9H,2-3,8H2,1H3,
    (H2,17,18,19);
    KKZDZTLAWBKPDI-UHFFFAOYSA-N    		 CN1C(=O)C=C(C[P](O)(O)=O)c2ccc(cc12)C3CC
    3; O=P(O)(O)CC1=CC(=O)N(C)c2cc(ccc21)C1C
    C1; CN1c2cc(ccc2C(=CC1=O)CP(=O)(O)O)C3CC
    3    		 [(7-cyclopropyl-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
    12513
    A1A4E
    CHEMBL5436966    		 1 C32 H35 Cl N6 O3 InChI=1S/C32H35ClN6O3/c1-
    32(14-7-19-39(32)26(40)10
    -6-18-38(2)3)15-11-21-20-
    34-16-12-22(21)28-29(27-2
    4(36-28)13-17-35-31(27)41
    )37-25-9-5-8-23(33)30(25)
    42-4/h5-6,8-10,12,16,20,3
    6-37H,7,13-14,17-19H2,1-4
    H3,(H,35,41)/b10-6+/t32-/
    m1/s1;
    UMSJPISUMQOUKS-LMZGTLAXSA-N    		 COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4c
    cncc4C#C[C]5(C)CCCN5C(=O)C=CCN(C)C; CC1(
    CCCN1C(=O)C=CCN(C)C)C#Cc2cnccc2c3c(c4c([
    nH]3)CCNC4=O)Nc5cccc(c5OC)Cl; O=C(\C=C\C
    N(C)C)N1CCCC1(C)C#Cc1cnccc1c1[NH]c2CCNC(
    =O)c2c1Nc1cccc(Cl)c1OC; C[C@@]1(CCCN1C(=
    O)C=CCN(C)C)C#Cc2cnccc2c3c(c4c([nH]3)CCN
    C4=O)Nc5cccc(c5OC)Cl; COc1c(Cl)cccc1Nc2c
    ([nH]c3CCNC(=O)c23)c4ccncc4C#C[C@@]5(C)C
    CCN5C(=O)/C=C/CN(C)C    		 (2P)-3-(3-chloro-2-methoxyanilino)-2-[3-({(2R)-1-[(2E)-4-(dimethylamino)but-2-enoyl]-2-methylpyrrolidin-2-yl}ethynyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
    12514
    A1A4F    		 1 C20 H25 N5 O2 S InChI=1S/C20H25N5O2S/c26-
    28(27,19-9-5-4-8-17(19)14
    -25-11-10-21-15-25)24-20-
    13-18(22-23-20)12-16-6-2-
    1-3-7-16/h4-5,8-11,13,15-
    16H,1-3,6-7,12,14H2,(H2,2
    2,23,24);
    ZPOQSBRRJBFXEB-UHFFFAOYSA-N    		 O=S(=O)(Nc1cc(CC2CCCCC2)n[NH]1)c1ccccc1C
    n1ccnc1; c1ccc(c(c1)Cn2ccnc2)S(=O)(=O)Nc
    3cc(n[nH]3)CC4CCCCC4; O=[S](=O)(Nc1[nH]n
    c(CC2CCCCC2)c1)c3ccccc3Cn4ccnc4    		 N-[3-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-[(1H-imidazol-1-yl)methyl]benzene-1-sulfonamide
    12515
    A1A4G    		 0 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c20-1
    5-10-11-16(21)19(15)14-8-
    6-13(7-9-14)18-17-12-4-2-
    1-3-5-12/h1-9,17-18H,10-1
    1H2;
    XQZVOVPQWDSFBG-UHFFFAOYSA-N    		 c1ccc(cc1)NNc2ccc(cc2)N3C(=O)CCC3=O; O=C
    1CCC(=O)N1c1ccc(NNc2ccccc2)cc1; O=C1CCC(
    =O)N1c2ccc(NNc3ccccc3)cc2    		 1-[4-(2-phenylhydrazin-1-yl)phenyl]pyrrolidine-2,5-dione
    12516
    A1A4H
    CHEMBL401501    		 3 C19 H23 N O4 InChI=1S/C19H23NO4/c1-20-
    7-6-13-10-19(24-3)17(22)1
    1-14(13)15(20)8-12-4-5-18
    (23-2)16(21)9-12/h4-5,9-1
    1,15,21-22H,6-8H2,1-3H3;
    BHLYRWXGMIUIHG-UHFFFAOYSA-N    		 CN1CCc2cc(c(cc2C1Cc3ccc(c(c3)O)OC)O)OC;
    COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc
    1O; CN1CCc2cc(c(cc2[C@H]1Cc3ccc(c(c3)O)O
    C)O)OC; COc1ccc(cc1O)CC1c2cc(O)c(cc2CCN1
    C)OC; COc1ccc(C[CH]2N(C)CCc3cc(OC)c(O)cc
    23)cc1O    		 (R)-reticuline;
    (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
    12517
    A1A4I    		 1 C21 H24 N O4 InChI=1S/C21H24NO4/c1-22-
    7-6-14-9-19-20(26-12-25-1
    9)10-15(14)17(22)8-13-4-5
    -18(23-2)21(24-3)16(13)11
    -22/h4-5,9-10,17H,6-8,11-
    12H2,1-3H3/q+1/t17-,22-/m
    0/s1;
    IPABSWBNWMXCHM-JTSKRJEESA-N    		 COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N@@+]3(C)
    Cc2c1OC; COc1ccc2C[CH]3c4cc5OCOc5cc4CC[N
    +]3(C)Cc2c1OC; C[N@@+]12CCc3cc4c(cc3[C@@
    H]1Cc5ccc(c(c5C2)OC)OC)OCO4; C[N+]12CCc3
    cc4c(cc3C1Cc5ccc(c(c5C2)OC)OC)OCO4; COc1
    c(OC)ccc2CC3c4cc5OCOc5cc4CC[N+]3(C)Cc12    		 (S)-cis-N-methylcanadine;
    (7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
    12518
    A1A4J    		 1 C22 H28 N O4 InChI=1S/C22H28NO4/c1-23-
    9-8-15-11-20(25-3)21(26-4
    )12-16(15)18(23)10-14-6-7
    -19(24-2)22(27-5)17(14)13
    -23/h6-7,11-12,18H,8-10,1
    3H2,1-5H3/q+1/t18-,23-/m0
    /s1;
    BMQBFTBKHPYZFM-MBSDFSHPSA-N    		 C[N+]12CCc3cc(c(cc3C1Cc4ccc(c(c4C2)OC)OC
    )OC)OC; COc1ccc2C[CH]3c4cc(OC)c(OC)cc4CC
    [N+]3(C)Cc2c1OC; COc1c2C[N+]3(C)CCc4cc(O
    C)c(OC)cc4C3Cc2ccc1OC; COc1ccc2C[C@H]3c4
    cc(OC)c(OC)cc4CC[N@@+]3(C)Cc2c1OC; C[N@@
    +]12CCc3cc(c(cc3[C@@H]1Cc4ccc(c(c4C2)OC)
    OC)OC)OC    		 N-Methyltetrahydropalmatine;
    (7~{S},13~{a}~{S})-2,3,9,10-tetramethoxy-7-methyl-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinoline
    12519
    A1A4K    		 1 C36 H36 N4 O2 S InChI=1S/C36H36N4O2S/c41-
    35(31-17-9-20-38-25-31)40
    -32(23-30-16-6-15-29-14-4
    -5-18-33(29)30)26-43-34(2
    2-27-10-2-1-3-11-27)36(42
    )39-21-8-13-28-12-7-19-37
    -24-28/h1-7,9-12,14-20,24
    -25,32,34H,8,13,21-23,26H
    2,(H,39,42)(H,40,41)/t32-
    ,34-/m0/s1;
    WKMPCQFZMNPMMH-TWJUONSBSA-N    		 O=C(NCCCc1cccnc1)[C@H](Cc2ccccc2)SC[C@H]
    (Cc3cccc4ccccc34)NC(=O)c5cccnc5; c1ccc(c
    c1)C[C@@H](C(=O)NCCCc2cccnc2)SC[C@H](Cc3
    cccc4c3cccc4)NC(=O)c5cccnc5; O=C(NCCCc1c
    ccnc1)[CH](Cc2ccccc2)SC[CH](Cc3cccc4cccc
    c34)NC(=O)c5cccnc5; c1ccc(cc1)CC(C(=O)NC
    CCc2cccnc2)SCC(Cc3cccc4c3cccc4)NC(=O)c5c
    ccnc5; O=C(NC(Cc1cccc2ccccc21)CSC(Cc1ccc
    cc1)C(=O)NCCCc1cccnc1)c1cccnc1    		 N-[(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
    12520
    A1A4L
    CHEMBL5574322    		 4 C16 H14 N6 O2 S InChI=1S/C16H14N6O2S/c1-2
    -14-20-21(8-15(23)19-13-3
    -5-17-9-18-13)16(24)11-7-
    12-10(22(11)14)4-6-25-12/
    h3-7,9H,2,8H2,1H3,(H,17,1
    8,19,23);
    CWNJFZLUBUHIRK-UHFFFAOYSA-N    		 O=C1N(N=C(CC)n2c3ccsc3cc12)CC(=O)Nc1ccnc
    n1; CCC1=NN(C(=O)c2n1c3ccsc3c2)CC(=O)Nc4
    ccncn4; CCC1=NN(CC(=O)Nc2ccncn2)C(=O)c3c
    c4sccc4n13    		 2-[(4S)-5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N-(pyrimidin-4-yl)acetamide
    12521
    A1A4M
    CHEMBL5926089    		 1 C23 H21 F4 N5 O3 InChI=1S/C23H21F4N5O3/c1-
    4-30-19(11-33)28-32(22(30
    )35)18-10-14-15(9-16(18)2
    4)21(34)31(17-8-6-5-7-12(
    17)2)29-20(14)13(3)23(25,
    26)27/h5-10,13,33H,4,11H2
    ,1-3H3/t13-/m1/s1;
    ATPQLRLIRAXHDW-CYBMUJFWSA-N    		 CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F
    )c4ccccc4C)[C@@H](C)C(F)(F)F; FC(F)(F)C(
    C)C1=NN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N
    =C(CO)N(CC)C1=O; CCN1C(=O)N(N=C1CO)c2cc3
    C(=NN(C(=O)c3cc2F)c4ccccc4C)[CH](C)C(F)(
    F)F; CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N
    =C3[C@@H](C)C(F)(F)F)c4ccccc4C)CO; CCN1C
    (=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(C)C(F
    )(F)F)c4ccccc4C)CO    		 (2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]phthalazin-1(2H)-one
    12522
    A1A4N
    CHEMBL5920861    		 1 C23 H24 F N5 O3 InChI=1S/C23H24FN5O3/c1-5
    -27-20(12-30)25-29(23(27)
    32)19-11-15-16(10-17(19)2
    4)22(31)28(26-21(15)13(2)
    3)18-9-7-6-8-14(18)4/h6-1
    1,13,30H,5,12H2,1-4H3;
    SVZJAEKNWSLNJR-UHFFFAOYSA-N    		 CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(
    C)C)c4ccccc4C)CO; CC(C)C1=NN(c2ccccc2C)C
    (=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O; CC
    N1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c
    4ccccc4C)C(C)C    		 (2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)phthalazin-1(2H)-one
    12523
    A1A4O    		 1 C24 H27 F N4 O3 InChI=1S/C24H27FN4O3/c1-5
    -27-22(13-30)26-29(24(27)
    32)21-11-20-17(10-19(21)2
    5)23(31)18(12-28(20)14(2)
    3)16-9-7-6-8-15(16)4/h6-1
    1,14,18,30H,5,12-13H2,1-4
    H3/t18-/m1/s1;
    NFPQVNXNEFSIKP-GOSISDBHSA-N    		 CCN1C(=O)N(N=C1CO)c2cc3N(C[CH](C(=O)c3cc
    2F)c4ccccc4C)C(C)C; CC(C)N1CC(c2ccccc2C)
    C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O; C
    CN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)[C@H](CN3
    C(C)C)c4ccccc4C)CO; CCN1C(=NN(C1=O)c2cc3
    c(cc2F)C(=O)C(CN3C(C)C)c4ccccc4C)CO; CCN
    1C(=O)N(N=C1CO)c2cc3N(C[C@@H](C(=O)c3cc2
    F)c4ccccc4C)C(C)C    		 (3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one
    12524
    A1A4P    		 1 C24 H25 F N4 O3 InChI=1S/C24H25FN4O3/c1-5
    -27-22(13-30)26-29(24(27)
    32)21-11-20-17(10-19(21)2
    5)23(31)18(12-28(20)14(2)
    3)16-9-7-6-8-15(16)4/h6-1
    2,14,30H,5,13H2,1-4H3;
    KFGUDADAEJZXDC-UHFFFAOYSA-N    		 CCN1C(=O)N(N=C1CO)c2cc3N(C=C(C(=O)c3cc2F
    )c4ccccc4C)C(C)C; CCN1C(=NN(C1=O)c2cc3c(
    cc2F)C(=O)C(=CN3C(C)C)c4ccccc4C)CO; CC(C
    )N1C=C(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=
    C(CO)N(CC)C1=O    		 (3P,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)quinolin-4(1H)-one
    12525
    A1A4Q    		 10 C22 H16 Cl N3 O5 InChI=1S/C22H16ClN3O5/c1-
    25-19(27)21(29)15-12-9-10
    (23)7-8-13(12)24-16(15)17
    -18(31-2)11-5-3-4-6-14(11
    )26(17)22(21,30)20(25)28/
    h3-9,24,29-30H,1-2H3/t21-
    ,22+/m1/s1;
    DHOZHQLTBYYIIG-YADHBBJMSA-N    		 CN1C(=O)C2(c3c4cc(ccc4[nH]c3-c5c(c6ccccc
    6n5C2(C1=O)O)OC)Cl)O; CN1C(=O)[C@@]2(c3c
    4cc(ccc4[nH]c3-c5c(c6ccccc6n5[C@@]2(C1=O
    )O)OC)Cl)O; Clc1ccc2[NH]c3c4c(OC)c5ccccc
    5n4C4(O)C(=O)N(C)C(=O)C4(O)c3c2c1; COc1c
    2ccccc2n3c1c4[nH]c5ccc(Cl)cc5c4[C]6(O)C(
    =O)N(C)C(=O)[C]36O; COc1c2ccccc2n3c1c4[n
    H]c5ccc(Cl)cc5c4[C@@]6(O)C(=O)N(C)C(=O)[
    C@@]36O    		 Cladoniamide A
    12526
    A1A4R
    CHEMBL4468037    		 12 C28 H26 Cl N O5 InChI=1S/C28H26ClNO5/c1-2
    8(2,3)20-10-9-17(15-21(20
    )29)30-25(16-8-11-22-23(1
    4-16)35-13-12-34-22)24(27
    (32)33)18-6-4-5-7-19(18)2
    6(30)31/h4-11,14-15,24-25
    H,12-13H2,1-3H3,(H,32,33)
    /t24-,25+/m0/s1;
    XGDKZTMGSABEJP-LOSJGSFVSA-N    		 CC(C)(C)c1ccc(cc1Cl)N2[CH]([CH](C(O)=O)c
    3ccccc3C2=O)c4ccc5OCCOc5c4; CC(C)(C)c1cc
    c(cc1Cl)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccc2
    OCCOc2c1; CC(C)(C)c1ccc(cc1Cl)N2C(C(c3cc
    ccc3C2=O)C(=O)O)c4ccc5c(c4)OCCO5; CC(C)(
    C)c1ccc(cc1Cl)N2[C@@H]([C@H](c3ccccc3C2=
    O)C(=O)O)c4ccc5c(c4)OCCO5; CC(C)(C)c1ccc
    (cc1Cl)N2[C@@H]([C@@H](C(O)=O)c3ccccc3C2
    =O)c4ccc5OCCOc5c4    		 (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
    12527
    A1A4S    		 1 C34 H35 N5 O2 S InChI=1S/C34H35N5O2S/c40-
    33(27-13-8-17-36-22-27)39
    -29(20-28-23-38-31-15-5-4
    -14-30(28)31)24-42-32(19-
    25-9-2-1-3-10-25)34(41)37
    -18-7-12-26-11-6-16-35-21
    -26/h1-6,8-11,13-17,21-23
    ,29,32,38H,7,12,18-20,24H
    2,(H,37,41)(H,39,40)/t29-
    ,32+/m0/s1;
    ABZLMAOSAJFABX-BHDXBOSCSA-N    		 c1ccc(cc1)CC(C(=O)NCCCc2cccnc2)SCC(Cc3c[
    nH]c4c3cccc4)NC(=O)c5cccnc5; O=C(NCCCc1c
    ccnc1)C(Cc1ccccc1)SCC(NC(=O)c1cccnc1)Cc1
    c[NH]c2ccccc21; O=C(NCCCc1cccnc1)[CH](Cc
    2ccccc2)SC[CH](Cc3c[nH]c4ccccc34)NC(=O)c
    5cccnc5; O=C(NCCCc1cccnc1)[C@@H](Cc2cccc
    c2)SC[C@H](Cc3c[nH]c4ccccc34)NC(=O)c5ccc
    nc5; c1ccc(cc1)C[C@H](C(=O)NCCCc2cccnc2)
    SC[C@H](Cc3c[nH]c4c3cccc4)NC(=O)c5cccnc5    		 N-[(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
    12528
    A1A4T    		 1 C37 H43 N3 O2 S InChI=1S/C37H43N3O2S/c1-3
    7(2,3)36(42)40-33(24-29-1
    8-20-32(21-19-29)31-16-8-
    5-9-17-31)27-43-34(25-28-
    12-6-4-7-13-28)35(41)39-2
    3-11-15-30-14-10-22-38-26
    -30/h4-10,12-14,16-22,26,
    33-34H,11,15,23-25,27H2,1
    -3H3,(H,39,41)(H,40,42)/t
    33-,34+/m0/s1;
    VUJBFMQSVIKJNY-SZAHLOSFSA-N    		 CC(C)(C)C(=O)NC(Cc1ccc(cc1)c2ccccc2)CSC(
    Cc3ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)C(=
    O)N[C@@H](Cc1ccc(cc1)c2ccccc2)CS[C@H](Cc
    3ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)C(=O)
    NC(Cc1ccc(cc1)c1ccccc1)CSC(Cc1ccccc1)C(=
    O)NCCCc1cccnc1; CC(C)(C)C(=O)N[C@H](CS[C
    @H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(c
    c3)c4ccccc4; CC(C)(C)C(=O)N[CH](CS[CH](C
    c1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(cc3)c4
    ccccc4    		 N-[(2S)-1-([1,1'-biphenyl]-4-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]-2,2-dimethylpropanamide
    12529
    A1A4U    		 1 C32 H35 N3 O3 S2 InChI=1S/C32H35N3O3S2/c36
    -32(34-21-11-17-28-16-10-
    20-33-24-28)31(23-27-14-6
    -2-7-15-27)39-25-29(22-26
    -12-4-1-5-13-26)35-40(37,
    38)30-18-8-3-9-19-30/h1-1
    0,12-16,18-20,24,29,31,35
    H,11,17,21-23,25H2,(H,34,
    36)/t29-,31+/m0/s1;
    UXSLXEDSCLNEKL-IGYGKHONSA-N    		 O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H
    ](Cc3ccccc3)N[S](=O)(=O)c4ccccc4; c1ccc(
    cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)N
    S(=O)(=O)c4ccccc4; c1ccc(cc1)C[C@@H](CS[
    C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NS(=O)(
    =O)c4ccccc4; O=S(=O)(NC(Cc1ccccc1)CSC(Cc
    1ccccc1)C(=O)NCCCc1cccnc1)c1ccccc1; O=C(
    NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3cc
    ccc3)N[S](=O)(=O)c4ccccc4    		 (2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide
    12530
    A1A4V    		 1 C36 H36 N4 O2 S InChI=1S/C36H36N4O2S/c41-
    35(31-17-9-20-38-25-31)40
    -32(23-30-16-6-15-29-14-4
    -5-18-33(29)30)26-43-34(2
    2-27-10-2-1-3-11-27)36(42
    )39-21-8-13-28-12-7-19-37
    -24-28/h1-7,9-12,14-20,24
    -25,32,34H,8,13,21-23,26H
    2,(H,39,42)(H,40,41)/t32-
    ,34+/m0/s1;
    WKMPCQFZMNPMMH-UZNNEEJFSA-N    		 O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](C
    c3cccc4ccccc34)NC(=O)c5cccnc5; c1ccc(cc1
    )CC(C(=O)NCCCc2cccnc2)SCC(Cc3cccc4c3cccc
    4)NC(=O)c5cccnc5; c1ccc(cc1)C[C@H](C(=O)
    NCCCc2cccnc2)SC[C@H](Cc3cccc4c3cccc4)NC(
    =O)c5cccnc5; O=C(NCCCc1cccnc1)[C@@H](Cc2
    ccccc2)SC[C@H](Cc3cccc4ccccc34)NC(=O)c5c
    ccnc5; O=C(NC(Cc1cccc2ccccc21)CSC(Cc1ccc
    cc1)C(=O)NCCCc1cccnc1)c1cccnc1    		 N-[(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
    12531
    A1A4W    		 2 C46 H52 N12 O6 InChI=1S/C46H52N12O6/c1-1
    0-57-37(17-28(5)51-57)43(
    61)49-45-53(7)35-20-31(41
    (47)59)15-16-34(35)55(45)
    23-26(3)27(4)24-56-40-36(
    54(8)46(56)50-44(62)38-18
    -29(6)52-58(38)11-2)21-32
    (42(48)60)22-39(40)64-25-
    30-13-12-14-33(19-30)63-9
    /h12-22H,10-11,23-25H2,1-
    9H3,(H2,47,59)(H2,48,60)/
    b27-26+,49-45+,50-46+;
    DPZRWCJECJWXRN-NGWKBSCYSA-N    		 CCn1c(cc(n1)C)C(=O)N=C2N(c3cc(ccc3N2CC(=
    C(C)CN4c5c(cc(cc5OCc6cccc(c6)OC)C(=O)N)N
    (C4=NC(=O)c7cc(nn7CC)C)C)C)C(=O)N)C; CCn
    1c(cc(n1)C)C(=O)/N=C/2\N(c3cc(ccc3N2C/C(
    =C(\C)/CN\4c5c(cc(cc5OCc6cccc(c6)OC)C(=O
    )N)N(/C4=N\C(=O)c7cc(nn7CC)C)C)/C)C(=O)N
    )C; Cc1cc(C(=O)\N=C2/N(C)c3cc(cc(OCc4ccc
    c(OC)c4)c3N2CC(\C)=C(/C)CN2c3ccc(cc3N(C)
    /C2=N\C(=O)c2cc(C)nn2CC)C(N)=O)C(N)=O)n(
    CC)n1; CCn1nc(C)cc1C(=O)N=C2N(C)c3cc(ccc
    3N2CC(C)=C(C)CN4C(=NC(=O)c5cc(C)nn5CC)N(
    C)c6cc(cc(OCc7cccc(OC)c7)c46)C(N)=O)C(N)
    =O; CCn1nc(C)cc1C(=O)N=C2N(C)c3cc(ccc3N2
    CC(/C)=C(\C)CN4C(=NC(=O)c5cc(C)nn5CC)N(C
    )c6cc(cc(OCc7cccc(OC)c7)c46)C(N)=O)C(N)=
    O    		 (2E)-1-[(2E)-4-{(2E)-5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino]-3-methyl-2,3-dihydro-1H-1,3-benzimidazol-1-yl}-2,3-dimethylbut-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino]-7-[(3-methoxyphenyl)methoxy]-3-methyl-2,3-dihydro-1H-1,3-benzimidazole-5-carboxamide
    12532
    A1A4X
    CHEMBL4441285    		 2 C27 H31 N7 O5 InChI=1S/C27H31N7O5/c1-4-
    34-21(13-17(2)32-34)25(36
    )31-26-30-20-14-19(24(28)
    35)15-22(38-3)23(20)33(26
    )12-8-11-29-27(37)39-16-1
    8-9-6-5-7-10-18/h5-7,9-10
    ,13-15H,4,8,11-12,16H2,1-
    3H3,(H2,28,35)(H,29,37)(H
    ,30,31,36);
    KYPRTXHJJCGCSW-UHFFFAOYSA-N    		 Cc1cc(C(=O)Nc2nc3cc(cc(OC)c3n2CCCNC(=O)O
    Cc2ccccc2)C(N)=O)n(CC)n1; CCn1nc(C)cc1C(
    =O)Nc2nc3cc(cc(OC)c3n2CCCNC(=O)OCc4ccccc
    4)C(N)=O; CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc
    (c3n2CCCNC(=O)OCc4ccccc4)OC)C(=O)N    		 benzyl (3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}propyl)carbamate
    12533
    A1A4Y    		 3 C4 H11 N O2 S InChI=1S/C4H11NO2S/c1-8(6
    ,7)4-2-3-5/h2-5H2,1H3;
    QUYFSHOLLKVPGX-UHFFFAOYSA-N    		 NCCCS(C)(=O)=O; C[S](=O)(=O)CCCN; CS(=O)
    (=O)CCCN    		 3-(methanesulfonyl)propan-1-amine
    12534
    A1A50    		 1 C15 H15 N3 O2 S2 InChI=1S/C15H15N3O2S2/c1-
    10-4-3-5-11-8-14(21-15(10
    )11)22(19,20)18-12-6-7-13
    (16-2)17-9-12/h3-9,18H,1-
    2H3,(H,16,17);
    YGNNZSHHLLSWRD-UHFFFAOYSA-N    		 CNc1ccc(N[S](=O)(=O)c2sc3c(C)cccc3c2)cn1
    ; CNc1ccc(cn1)NS(=O)(=O)c1cc2cccc(C)c2s1
    ; Cc1cccc2c1sc(c2)S(=O)(=O)Nc3ccc(nc3)NC    		 7-methyl-N-[6-(methylamino)pyridin-3-yl]-1-benzothiophene-2-sulfonamide
    12535
    A1A51    		 1 C15 H16 F3 N3 O2 InChI=1S/C15H16F3N3O2/c1-
    4-23-14(22)13-9(2)11(21(3
    )20-13)7-10-5-6-12(19-8-1
    0)15(16,17)18/h5-6,8H,4,7
    H2,1-3H3;
    SAGNBFFNMIQFHV-UHFFFAOYSA-N    		 Cn1nc(C(=O)OCC)c(C)c1Cc1ccc(nc1)C(F)(F)F
    ; CCOC(=O)c1c(c(n(n1)C)Cc2ccc(nc2)C(F)(F
    )F)C; CCOC(=O)c1nn(C)c(Cc2ccc(nc2)C(F)(F
    )F)c1C    		 ethyl 1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxylate
    12536
    A1A52    		 2 C16 H17 F3 N4 O InChI=1S/C16H17F3N4O/c1-9
    -12(7-10-3-6-13(20-8-10)1
    6(17,18)19)23(2)22-14(9)1
    5(24)21-11-4-5-11/h3,6,8,
    11H,4-5,7H2,1-2H3,(H,21,2
    4);
    AMRWUDNUTGWQIA-UHFFFAOYSA-N    		 Cn1nc(C(=O)NC2CC2)c(C)c1Cc3ccc(nc3)C(F)(
    F)F; Cc1c(n(nc1C(=O)NC2CC2)C)Cc3ccc(nc3)
    C(F)(F)F; Cc1c(Cc2ccc(nc2)C(F)(F)F)n(C)n
    c1C(=O)NC1CC1    		 N-cyclopropyl-1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide
    12537
    A1A53    		 1 C18 H17 F3 N4 O InChI=1S/C18H17F3N4O/c1-1
    0-9-25(12-4-5-12)17(26)16
    -15(10)13(24(2)23-16)7-11
    -3-6-14(22-8-11)18(19,20)
    21/h3,6,8-9,12H,4-5,7H2,1
    -2H3;
    ZWLIXFSAZKTXEN-UHFFFAOYSA-N    		 Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(nc3)C(F)(F
    )F)C4CC4; CC1=CN(C(=O)c2c1c(n(n2)C)Cc3cc
    c(nc3)C(F)(F)F)C4CC4; FC(F)(F)c1ccc(cn1)
    Cc1c2C(C)=CN(C(=O)c2nn1C)C1CC1    		 6-cyclopropyl-2,4-dimethyl-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
    12538
    A1A55    		 2 C19 H23 N7 O2 InChI=1S/C19H23N7O2/c1-4-
    20-18(28)23-12-7-5-6-11-1
    4-16(24-15(11)12)21-10-22
    -17(14)25-26-13(27)8-9-19
    (26,2)3/h5-7,10H,4,8-9H2,
    1-3H3,(H2,20,23,28)(H2,21
    ,22,24,25);
    HBWCYQWGCNBURO-UHFFFAOYSA-N    		 CCNC(=O)Nc1cccc2c1[nH]c3ncnc(NN4C(=O)CCC
    4(C)C)c23; CCNC(=O)Nc1cccc2c1[nH]c3c2c(n
    cn3)NN4C(=O)CCC4(C)C; CCNC(=O)Nc1cccc2c3
    c(ncnc3[NH]c21)NN1C(=O)CCC1(C)C    		 N-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}-N'-ethylurea;
    AVI-4206
    12539
    A1A56
    CHEMBL5024487    		 1 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c12-1
    0(17)11(18)2-4-16(5-11)9-
    7-1-3-13-8(7)14-6-15-9/h1
    ,3,6,18H,2,4-5H2,(H2,12,1
    7)(H,13,14,15)/t11-/m0/s1;
    DQFPKPPBDKQWIB-NSHDSACASA-N    		 NC(=O)[C@]1(O)CCN(C1)c2ncnc3[nH]ccc23; N
    C(=O)C1(O)CCN(C1)c1ncnc2[NH]ccc12; c1c[n
    H]c2c1c(ncn2)N3CCC(C3)(C(=O)N)O; c1c[nH]
    c2c1c(ncn2)N3CC[C@](C3)(C(=O)N)O; NC(=O)
    [C]1(O)CCN(C1)c2ncnc3[nH]ccc23    		 (3S)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
    12540
    A1A57    		 1 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c12-1
    0(17)11(18)2-4-16(5-11)9-
    7-1-3-13-8(7)14-6-15-9/h1
    ,3,6,18H,2,4-5H2,(H2,12,1
    7)(H,13,14,15)/t11-/m1/s1;
    DQFPKPPBDKQWIB-LLVKDONJSA-N    		 NC(=O)C1(O)CCN(C1)c1ncnc2[NH]ccc12; c1c[
    nH]c2c1c(ncn2)N3CC[C@@](C3)(C(=O)N)O; NC
    (=O)[C@@]1(O)CCN(C1)c2ncnc3[nH]ccc23; c1
    c[nH]c2c1c(ncn2)N3CCC(C3)(C(=O)N)O; NC(=
    O)[C]1(O)CCN(C1)c2ncnc3[nH]ccc23    		 (3R)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
    12541
    A1A58    		 1 C11 H13 F N4 O InChI=1S/C11H13FN4O/c12-7
    -3-8(5-17)16(4-7)11-9-1-2
    -13-10(9)14-6-15-11/h1-2,
    6-8,17H,3-5H2,(H,13,14,15
    )/t7-,8-/m0/s1;
    SXAWBYVRAIILLK-YUMQZZPRSA-N    		 c1c[nH]c2c1c(ncn2)N3C[C@H](C[C@H]3CO)F;
    OC[C@@H]1C[C@H](F)CN1c2ncnc3[nH]ccc23; O
    C[CH]1C[CH](F)CN1c2ncnc3[nH]ccc23; OCC1C
    C(F)CN1c1ncnc2[NH]ccc12; c1c[nH]c2c1c(nc
    n2)N3CC(CC3CO)F    		 [(2S,4S)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
    12542
    A1A59    		 1 C21 H30 N4 O InChI=1S/C21H30N4O/c1-3-2
    5-13-16(15-5-6-15)18-17(2
    3(2)22-19(18)20(25)26)14-
    24-11-9-21(10-12-24)7-4-8
    -21/h13,15H,3-12,14H2,1-2
    H3;
    ASAIHTZSRMFCDC-UHFFFAOYSA-N    		 CCN1C=C(C2CC2)c3c(CN4CCC5(CCC5)CC4)n(C)n
    c3C1=O; CCN1C=C(c2c(CN3CCC4(CCC4)CC3)n(C
    )nc2C1=O)C1CC1; CCN1C=C(c2c(n(nc2C1=O)C)
    CN3CCC4(CCC4)CC3)C5CC5    		 3-[(7-azaspiro[3.5]nonan-7-yl)methyl]-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
    12543
    A1A5A    		 1 C15 H16 N4 O InChI=1S/C15H16N4O/c20-9-
    12(8-11-4-2-1-3-5-11)19-1
    5-13-6-7-16-14(13)17-10-1
    8-15/h1-7,10,12,20H,8-9H2
    ,(H2,16,17,18,19)/t12-/m1
    /s1;
    UFJRTIGEGHHQOH-GFCCVEGCSA-N    		 OCC(Cc1ccccc1)Nc1ncnc2[NH]ccc21; c1ccc(c
    c1)C[C@H](CO)Nc2c3cc[nH]c3ncn2; c1ccc(cc
    1)CC(CO)Nc2c3cc[nH]c3ncn2; OC[CH](Cc1ccc
    cc1)Nc2ncnc3[nH]ccc23; OC[C@@H](Cc1ccccc
    1)Nc2ncnc3[nH]ccc23    		 (2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12544
    A1A5B    		 1 C13 H9 N O5 S InChI=1S/C13H9NO5S/c15-12
    (14-8-3-4-20-11(8)13(16)1
    7)7-1-2-9-10(5-7)19-6-18-
    9/h1-5H,6H2,(H,14,15)(H,1
    6,17);
    HVMRZQRPAGGWIV-UHFFFAOYSA-N    		 OC(=O)c1sccc1NC(=O)c2ccc3OCOc3c2; c1cc2c
    (cc1C(=O)Nc3ccsc3C(=O)O)OCO2; O=C(Nc1ccs
    c1C(=O)O)c1ccc2OCOc2c1    		 3-[(2H-1,3-benzodioxole-5-carbonyl)amino]thiophene-2-carboxylic acid
    12545
    A1A5C
    CHEMBL1327902    		 2 C15 H12 N2 O2 S2 InChI=1S/C15H12N2O2S2/c1-
    8-9(2)20-13-12(8)14(17-7-
    16-13)21-11-6-4-3-5-10(11
    )15(18)19/h3-7H,1-2H3,(H,
    18,19);
    TZPXEPYUAQIFRO-UHFFFAOYSA-N    		 O=C(O)c1ccccc1Sc1ncnc2sc(C)c(C)c21; Cc1s
    c2ncnc(Sc3ccccc3C(O)=O)c2c1C; Cc1c(sc2c1
    c(ncn2)Sc3ccccc3C(=O)O)C    		 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid
    12546
    A1A5D    		 1 C14 H16 N2 O4 InChI=1S/C14H16N2O4/c1-8(
    14(19)20)7-15-13(18)10-2-
    4-11-9(6-10)3-5-12(17)16-
    11/h2,4,6,8H,3,5,7H2,1H3,
    (H,15,18)(H,16,17)(H,19,2
    0)/t8-/m1/s1;
    KEZSUZCBIFWAEA-MRVPVSSYSA-N    		 C[CH](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)=O;
    CC(CNC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O; O
    =C(O)C(C)CNC(=O)c1ccc2NC(=O)CCc2c1; C[C@
    H](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)=O; C[C
    @H](CNC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O    		 (2R)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid
    12547
    A1A5E    		 1 C14 H16 N2 O4 InChI=1S/C14H16N2O4/c1-8(
    14(19)20)7-15-13(18)10-2-
    4-11-9(6-10)3-5-12(17)16-
    11/h2,4,6,8H,3,5,7H2,1H3,
    (H,15,18)(H,16,17)(H,19,2
    0)/t8-/m0/s1;
    KEZSUZCBIFWAEA-QMMMGPOBSA-N    		 C[C@@H](CNC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O
    )O; C[CH](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)
    =O; CC(CNC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)
    O; C[C@@H](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O
    )=O; O=C(O)C(C)CNC(=O)c1ccc2NC(=O)CCc2c1    		 (2S)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid
    12548
    A1A5F    		 1 C17 H20 N4 O2 InChI=1S/C17H20N4O2/c1-11
    -5-7-13-12(10-11)6-8-14(2
    3-13)16(22)18-17-20-19-15
    -4-2-3-9-21(15)17/h5,7,10
    ,14H,2-4,6,8-9H2,1H3,(H,1
    8,20,22)/t14-/m0/s1;
    YDEWJBKIEUSXQZ-AWEZNQCLSA-N    		 Cc1ccc2c(c1)CCC(O2)C(=O)Nc3nnc4n3CCCC4;
    Cc1ccc2O[CH](CCc2c1)C(=O)Nc3nnc4CCCCn34;
    Cc1ccc2c(c1)CC[C@H](O2)C(=O)Nc3nnc4n3CC
    CC4; Cc1ccc2O[C@@H](CCc2c1)C(=O)Nc3nnc4C
    CCCn34; Cc1ccc2OC(CCc2c1)C(=O)Nc1nnc2CCC
    Cn21    		 (2S)-6-methyl-N-[(4S)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
    12549
    A1A5G    		 2 C26 H31 N3 O5 InChI=1S/C26H31N3O5/c30-2
    4(25-29-21-6-1-2-7-23(21)
    34-25)28-22(26(31)32)17-1
    9-8-10-20(11-9-19)33-16-4
    -3-5-18-12-14-27-15-13-18
    /h1-2,6-11,18,22,27H,3-5,
    12-17H2,(H,28,30)(H,31,32
    )/t22-/m0/s1;
    MOSZTEGGQVWHKO-QFIPXVFZSA-N    		 c1ccc2c(c1)nc(o2)C(=O)N[C@@H](Cc3ccc(cc3
    )OCCCCC4CCNCC4)C(=O)O; c1ccc2c(c1)nc(o2)
    C(=O)NC(Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O;
    OC(=O)[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(
    =O)c3oc4ccccc4n3; OC(=O)[C@H](Cc1ccc(OCC
    CCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3; O=C(
    O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2
    ccccc2o1    		 N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine
    12550
    A1A5H    		 2 C22 H27 N3 O4 InChI=1S/C22H27N3O4/c1-2-
    24-10-9-22(7-8-22)18(13-2
    4)29-15-3-4-16-14(11-15)1
    2-25(21(16)28)17-5-6-19(2
    6)23-20(17)27/h3-4,11,17-
    18H,2,5-10,12-13H2,1H3,(H
    ,23,26,27)/t17-,18-/m0/s1;
    SAKPRYFSUZZCOQ-ROUUACIJSA-N    		 O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)OC1CN(CC)
    CCC21CC2; CCN1CCC2(CC2)[C@H](C1)Oc3ccc4c
    (c3)CN(C4=O)[C@H]5CCC(=O)NC5=O; CCN1CCC2
    (CC2)[CH](C1)Oc3ccc4C(=O)N(Cc4c3)[CH]5CC
    C(=O)NC5=O; CCN1CCC2(CC2)[C@H](C1)Oc3ccc
    4C(=O)N(Cc4c3)[C@H]5CCC(=O)NC5=O; CCN1CC
    C2(CC2)C(C1)Oc3ccc4c(c3)CN(C4=O)C5CCC(=O
    )NC5=O    		 (3S)-3-(5-{[(4R)-6-ethyl-6-azaspiro[2.5]octan-4-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
    12551
    A1A5I    		 2 C21 H27 N3 O4 InChI=1S/C21H27N3O4/c1-3-
    23-12-16(5-4-13(23)2)28-1
    5-6-7-17-14(10-15)11-24(2
    1(17)27)18-8-9-19(25)22-2
    0(18)26/h6-7,10,13,16,18H
    ,3-5,8-9,11-12H2,1-2H3,(H
    ,22,25,26)/t13-,16+,18-/m
    0/s1;
    IHBGNCYMSRWSLK-XCRHUMRWSA-N    		 CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3C(=O)N(Cc3
    c2)[C@H]4CCC(=O)NC4=O; CCN1C[C@@H](CC[C@
    @H]1C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)N
    C4=O; CCN1C[CH](CC[CH]1C)Oc2ccc3C(=O)N(C
    c3c2)[CH]4CCC(=O)NC4=O; CCN1CC(Oc2cc3CN(
    C4CCC(=O)NC4=O)C(=O)c3cc2)CCC1C; CCN1CC(
    CCC1C)Oc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O    		 (3S)-3-(5-{[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
    12552
    A1A5J    		 1 C15 H12 N4 O4 S2 InChI=1S/C15H12N4O4S2/c1-
    9-8-11-13(24-9)16-17-18(1
    4(11)20)6-7-19-15(21)10-4
    -2-3-5-12(10)25(19,22)23/
    h2-5,8H,6-7H2,1H3;
    KWYMAPXXHVBENA-UHFFFAOYSA-N    		 O=C1c2ccccc2S(=O)(=O)N1CCN1N=Nc2sc(C)cc2
    C1=O; Cc1cc2c(s1)N=NN(C2=O)CCN3C(=O)c4cc
    ccc4S3(=O)=O; Cc1sc2N=NN(CCN3C(=O)c4cccc
    c4[S]3(=O)=O)C(=O)c2c1    		 2-[2-(6-methyl-4-oxothieno[2,3-d][1,2,3]triazin-3(4H)-yl)ethyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
    12553
    A1A5K    		 1 C17 H21 N3 O4 InChI=1S/C17H21N3O4/c1-10
    -5-6-20(8-12(10)17(23)24)
    16(22)11-3-4-14-13(7-11)1
    8-15(9-21)19(14)2/h3-4,7,
    10,12,21H,5-6,8-9H2,1-2H3
    ,(H,23,24)/t10-,12+/m1/s1;
    MSAKLWZGMAUWCQ-PWSUYJOCSA-N    		 C[C@@H]1CCN(C[C@@H]1C(O)=O)C(=O)c2ccc3n(
    C)c(CO)nc3c2; O=C(c1ccc2n(C)c(CO)nc2c1)N
    1CCC(C)C(C1)C(=O)O; CC1CCN(CC1C(=O)O)C(=
    O)c2ccc3c(c2)nc(n3C)CO; C[C@@H]1CCN(C[C@
    @H]1C(=O)O)C(=O)c2ccc3c(c2)nc(n3C)CO; C[
    CH]1CCN(C[CH]1C(O)=O)C(=O)c2ccc3n(C)c(CO
    )nc3c2    		 (3R,4R)-1-[2-(hydroxymethyl)-1-methyl-1H-1,3-benzimidazole-5-carbonyl]-4-methylpiperidine-3-carboxylic acid
    12554
    A1A5L    		 1 C24 H32 F N7 O3 InChI=1S/C24H32FN7O3/c1-1
    6-14-31-22(32(16)17-3-7-2
    4(8-4-17)34-11-12-35-24)1
    3-21(29-31)27-20-5-9-26-2
    3(28-20)30-10-6-19(33-2)1
    8(25)15-30/h5,9,13-14,17-
    19H,3-4,6-8,10-12,15H2,1-
    2H3,(H,26,27,28,29)/t18-,
    19+/m0/s1;
    GAQRUWQPUKBNTR-RBUKOAKNSA-N    		 Cc1cn2c(n1C3CCC4(CC3)OCCO4)cc(n2)Nc5ccnc
    (n5)N6CCC(C(C6)F)OC; CO[CH]1CCN(C[CH]1F)
    c2nccc(Nc3cc4n(cc(C)n4C5CCC6(CC5)OCCO6)n
    3)n2; COC1CCN(CC1F)c1nccc(n1)Nc1cc2n(cc(
    C)n2C2CCC3(CC2)OCCO3)n1; CO[C@@H]1CCN(C[
    C@@H]1F)c2nccc(Nc3cc4n(cc(C)n4C5CCC6(CC5
    )OCCO6)n3)n2; Cc1cn2c(n1C3CCC4(CC3)OCCO4
    )cc(n2)Nc5ccnc(n5)N6CC[C@H]([C@H](C6)F)O
    C    		 (4S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-N-{2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1H-imidazo[1,2-b]pyrazol-6-amine;
    AUR-8250
    12555
    A1A5P    		 1 C19 H18 F3 N3 O InChI=1S/C19H18F3N3O/c1-1
    1-10-25(14-7-8-14)18(26)1
    7-16(11)15(24(2)23-17)9-1
    2-3-5-13(6-4-12)19(20,21)
    22/h3-6,10,14H,7-9H2,1-2H
    3;
    SRPMRAXMAQMFJV-UHFFFAOYSA-N    		 CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(cc3)C(F)
    (F)F)C4CC4; FC(F)(F)c1ccc(cc1)Cc1c2C(C)=
    CN(C(=O)c2nn1C)C1CC1; Cn1nc2C(=O)N(C=C(C
    )c2c1Cc3ccc(cc3)C(F)(F)F)C4CC4    		 6-cyclopropyl-2,4-dimethyl-3-{[4-(trifluoromethyl)phenyl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
    12556
    A1A5Q    		 1 C20 H18 F4 N4 O InChI=1S/C20H18F4N4O/c1-2
    7-15(9-10-2-7-13(14(21)8-
    10)20(22,23)24)16-17(11-3
    -4-11)26-28(12-5-6-12)19(
    29)18(16)25-27/h2,7-8,11-
    12H,3-6,9H2,1H3;
    YHZZQODDECZIPY-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1F)Cc1n(C)nc2C(=O)N(N=C(
    c12)C1CC1)C1CC1; Cn1c(c2c(n1)C(=O)N(N=C2
    C3CC3)C4CC4)Cc5ccc(c(c5)F)C(F)(F)F; Cn1n
    c2C(=O)N(N=C(C3CC3)c2c1Cc4ccc(c(F)c4)C(F
    )(F)F)C5CC5    		 4,6-dicyclopropyl-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one
    12557
    A1A5S    		 0 C16 H21 Cl N2 O3 InChI=1S/C16H21ClN2O3/c1-
    16(2,14(20)8-17)19-9-10(7
    -12(18)15(21)22)11-5-3-4-
    6-13(11)19/h3-6,9,12,14,2
    0H,7-8,18H2,1-2H3,(H,21,2
    2)/t12-,14+/m0/s1;
    HRNBTVXMCIRGCP-GXTWGEPZSA-N    		 CC(C)([CH](O)CCl)n1cc(C[CH](N)C(O)=O)c2c
    cccc12; CC(C)([C@@H](CCl)O)n1cc(c2c1cccc
    2)C[C@@H](C(=O)O)N; CC(C)([C@H](O)CCl)n1
    cc(C[C@H](N)C(O)=O)c2ccccc12; O=C(O)C(N)
    Cc1cn(c2ccccc21)C(C)(C)C(O)CCl; CC(C)(C(
    CCl)O)n1cc(c2c1cccc2)CC(C(=O)O)N    		 1-[(3S)-4-chloro-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
    12558
    A1A5T    		 0 C11 H23 N O3 InChI=1S/C11H23NO3/c1-4-5
    -6-15-8-9(2)7-10(12-3)11(
    13)14/h9-10,12H,4-8H2,1-3
    H3,(H,13,14)/t9-,10-/m0/s
    1;
    MGCKTHOZOXZKEC-UWVGGRQHSA-N    		 CCCCOC[C@@H](C)C[C@@H](C(=O)O)NC; CCCCOC
    [CH](C)C[CH](NC)C(O)=O; CCCCOC[C@@H](C)C
    [C@H](NC)C(O)=O; CCCCOCC(C)CC(C(=O)O)NC;
    CNC(CC(C)COCCCC)C(=O)O    		 (4S)-5-butoxy-N-methyl-L-leucine
    12559
    A1A5U
    CHEMBL3134377    		 1 C24 H23 N3 O InChI=1S/C24H23N3O/c1-17-
    2-6-21(7-3-17)24-23(20-8-
    4-18(13-25)5-9-20)12-22(1
    5-27-24)28-16-19-10-11-26
    -14-19/h2-9,12,15,19,26H,
    10-11,14,16H2,1H3/t19-/m1
    /s1;
    IQVDLEXWAPYWDT-LJQANCHMSA-N    		 Cc1ccc(cc1)c2c(cc(cn2)OC[C@@H]3CCNC3)c4c
    cc(cc4)C#N; Cc1ccc(cc1)c2ncc(OC[CH]3CCNC
    3)cc2c4ccc(cc4)C#N; Cc1ccc(cc1)c2ncc(OC[
    C@@H]3CCNC3)cc2c4ccc(cc4)C#N; N#Cc1ccc(c
    c1)c1cc(cnc1c1ccc(C)cc1)OCC1CCNC1; Cc1cc
    c(cc1)c2c(cc(cn2)OCC3CCNC3)c4ccc(cc4)C#N    		 4-[2-(4-methylphenyl)-5-{[(3R)-pyrrolidin-3-yl]methoxy}pyridin-3-yl]benzonitrile
    12560
    A1A5V    		 1 C19 H27 N7 O InChI=1S/C19H27N7O/c1-13(
    2)26-14(3)12-25-18(26)11-
    17(23-25)21-16-5-8-20-19(
    22-16)24-9-6-15(27-4)7-10
    -24/h5,8,11-13,15H,6-7,9-
    10H2,1-4H3,(H,20,21,22,23
    );
    ZZKCZHHGEXPUGC-UHFFFAOYSA-N    		 Cc1cn2c(n1C(C)C)cc(n2)Nc3ccnc(n3)N4CCC(C
    C4)OC; COC1CCN(CC1)c2nccc(Nc3cc4n(cc(C)n
    4C(C)C)n3)n2; COC1CCN(CC1)c1nccc(Nc2cc3n
    (c(C)cn3n2)C(C)C)n1    		 (4S)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-(propan-2-yl)-1H-imidazo[1,2-b]pyrazol-6-amine;
    AUR-3418
    12561
    A1A5W    		 1 C15 H11 N O3 S InChI=1S/C15H11NO3S/c17-1
    4-11-8-4-5-9-12(11)20-16(
    14)13(15(18)19)10-6-2-1-3
    -7-10/h1-9,13H,(H,18,19)/
    t13-/m0/s1;
    RLULBIWQZOAADG-ZDUSSCGKSA-N    		 c1ccc(cc1)C(C(=O)O)N2C(=O)c3ccccc3S2; O=
    C(O)C(N1Sc2ccccc2C1=O)c1ccccc1; OC(=O)[C
    H](N1Sc2ccccc2C1=O)c3ccccc3; c1ccc(cc1)[
    C@@H](C(=O)O)N2C(=O)c3ccccc3S2; OC(=O)[C
    @@H](N1Sc2ccccc2C1=O)c3ccccc3    		 (2S)-(3-oxo-1,2-benzothiazol-2(3H)-yl)(phenyl)acetic acid
    12562
    A1A5X    		 1 C14 H13 F N4 O2 S2 InChI=1S/C14H13FN4O2S2/c1
    -7(2)19-14(16-17-18-19)22
    -6-8-11-9(15)4-3-5-10(11)
    23-12(8)13(20)21/h3-5,7H,
    6H2,1-2H3,(H,20,21);
    SCFBWFQAEKZLRA-UHFFFAOYSA-N    		 CC(C)n1c(nnn1)SCc2c3c(cccc3sc2C(=O)O)F;
    CC(C)n1nnnc1SCc1c2c(F)cccc2sc1C(=O)O; CC
    (C)n1nnnc1SCc2c(sc3cccc(F)c23)C(O)=O    		 4-fluoro-3-({[1-(propan-2-yl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid
    12563
    A1A5Y    		 1 C20 H23 F N2 O4 InChI=1S/C20H23FN2O4/c21-
    15-10-16-12(3-4-17(24)22-
    16)9-14(15)18(25)23-11-13
    (19(26)27)5-8-20(23)6-1-2
    -7-20/h9-10,13H,1-8,11H2,
    (H,22,24)(H,26,27)/t13-/m
    1/s1;
    AFASOUBUNOHZTJ-CYBMUJFWSA-N    		 OC(=O)[CH]1CCC2(CCCC2)N(C1)C(=O)c3cc4CCC
    (=O)Nc4cc3F; c1c2c(cc(c1C(=O)N3CC(CCC34C
    CCC4)C(=O)O)F)NC(=O)CC2; O=C1CCc2cc(c(F)
    cc2N1)C(=O)N1CC(CCC21CCCC2)C(=O)O; c1c2c
    (cc(c1C(=O)N3C[C@@H](CCC34CCCC4)C(=O)O)F
    )NC(=O)CC2; OC(=O)[C@@H]1CCC2(CCCC2)N(C1
    )C(=O)c3cc4CCC(=O)Nc4cc3F    		 (8R)-6-(7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)-6-azaspiro[4.5]decane-8-carboxylic acid
    12564
    A1A60    		 1 C13 H14 N4 O2 InChI=1S/C13H14N4O2/c18-6
    -10(5-9-2-4-19-7-9)17-13-
    11-1-3-14-12(11)15-8-16-1
    3/h1-4,7-8,10,18H,5-6H2,(
    H2,14,15,16,17)/t10-/m0/s
    1;
    DRRISQDXFXMSDV-JTQLQIEISA-N    		 c1c[nH]c2c1c(ncn2)NC(Cc3ccoc3)CO; c1c[nH
    ]c2c1c(ncn2)N[C@@H](Cc3ccoc3)CO; OC[CH](
    Cc1cocc1)Nc2ncnc3[nH]ccc23; OC[C@H](Cc1c
    occ1)Nc2ncnc3[nH]ccc23; OCC(Nc1ncnc2[NH]
    ccc12)Cc1ccoc1    		 (2S)-3-(furan-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12565
    A1A61    		 1 C15 H20 N4 O2 InChI=1S/C15H20N4O2/c20-8
    -11-7-15(2-5-21-6-3-15)9-
    19(11)14-12-1-4-16-13(12)
    17-10-18-14/h1,4,10-11,20
    H,2-3,5-9H2,(H,16,17,18)/
    t11-/m0/s1;
    SUOQSJFVCUYJSL-NSHDSACASA-N    		 c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)CC3CO; OC
    [C@@H]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34; c
    1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)C[C@H]3CO;
    OC[CH]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34;
    OCC1CC2(CN1c1ncnc3[NH]ccc31)CCOCC2    		 [(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol
    12566
    A1A62    		 1 C15 H20 N4 O InChI=1S/C15H20N4O/c20-8-
    11-7-15(4-1-2-5-15)9-19(1
    1)14-12-3-6-16-13(12)17-1
    0-18-14/h3,6,10-11,20H,1-
    2,4-5,7-9H2,(H,16,17,18)/
    t11-/m0/s1;
    GRQCHKLBIAKMOS-NSHDSACASA-N    		 c1c[nH]c2c1c(ncn2)N3CC4(CCCC4)C[C@H]3CO;
    OCC1CC2(CCCC2)CN1c1ncnc2[NH]ccc21; OC[C
    H]1CC2(CCCC2)CN1c3ncnc4[nH]ccc34; OC[C@@
    H]1CC2(CCCC2)CN1c3ncnc4[nH]ccc34; c1c[nH
    ]c2c1c(ncn2)N3CC4(CCCC4)CC3CO    		 [(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.4]nonan-3-yl]methanol
    12567
    A1A63    		 1 C16 H18 N4 O2 InChI=1S/C16H18N4O2/c21-8
    -13(10-22-9-12-4-2-1-3-5-
    12)20-16-14-6-7-17-15(14)
    18-11-19-16/h1-7,11,13,21
    H,8-10H2,(H2,17,18,19,20)
    /t13-/m0/s1;
    WUFXBETUVASVOF-ZDUSSCGKSA-N    		 OCC(COCc1ccccc1)Nc1ncnc2[NH]ccc21; c1ccc
    (cc1)COC[C@H](CO)Nc2c3cc[nH]c3ncn2; c1cc
    c(cc1)COCC(CO)Nc2c3cc[nH]c3ncn2; OC[CH](
    COCc1ccccc1)Nc2ncnc3[nH]ccc23; OC[C@@H](
    COCc1ccccc1)Nc2ncnc3[nH]ccc23    		 (2S)-3-(benzyloxy)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12568
    A1A64    		 1 C16 H18 N4 O2 InChI=1S/C16H18N4O2/c21-8
    -13(10-22-9-12-4-2-1-3-5-
    12)20-16-14-6-7-17-15(14)
    18-11-19-16/h1-7,11,13,21
    H,8-10H2,(H2,17,18,19,20)
    /t13-/m1/s1;
    WUFXBETUVASVOF-CYBMUJFWSA-N    		 OCC(COCc1ccccc1)Nc1ncnc2[NH]ccc21; c1ccc
    (cc1)COC[C@@H](CO)Nc2c3cc[nH]c3ncn2; OC[
    C@H](COCc1ccccc1)Nc2ncnc3[nH]ccc23; c1cc
    c(cc1)COCC(CO)Nc2c3cc[nH]c3ncn2; OC[CH](
    COCc1ccccc1)Nc2ncnc3[nH]ccc23    		 (2R)-3-(benzyloxy)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12569
    A1A65    		 1 C13 H18 N4 O InChI=1S/C13H18N4O/c1-13(
    2,18)10-4-3-7-17(10)12-9-
    5-6-14-11(9)15-8-16-12/h5
    -6,8,10,18H,3-4,7H2,1-2H3
    ,(H,14,15,16)/t10-/m0/s1;
    XCKSFBNJMCSRHO-JTQLQIEISA-N    		 CC(C)(C1CCCN1c2c3cc[nH]c3ncn2)O; CC(C)(O
    )[C@@H]1CCCN1c2ncnc3[nH]ccc23; CC(C)([C@
    @H]1CCCN1c2c3cc[nH]c3ncn2)O; CC(C)(O)C1C
    CCN1c1ncnc2[NH]ccc12; CC(C)(O)[CH]1CCCN1
    c2ncnc3[nH]ccc23    		 2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
    12570
    A1A66    		 2 C13 H16 N4 O InChI=1S/C13H16N4O/c18-6-
    9-5-13(2-3-13)7-17(9)12-1
    0-1-4-14-11(10)15-8-16-12
    /h1,4,8-9,18H,2-3,5-7H2,(
    H,14,15,16)/t9-/m0/s1;
    ZUCSUEFHNVYEEE-VIFPVBQESA-N    		 c1c[nH]c2c1c(ncn2)N3CC4(CC4)CC3CO; OCC1C
    C2(CC2)CN1c1ncnc2[NH]ccc12; OC[CH]1CC2(C
    C2)CN1c3ncnc4[nH]ccc34; OC[C@@H]1CC2(CC2
    )CN1c3ncnc4[nH]ccc34; c1c[nH]c2c1c(ncn2)
    N3CC4(CC4)C[C@H]3CO    		 [(6S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol
    12571
    A1A68    		 1 C13 H14 N4 O S InChI=1S/C13H14N4OS/c18-7
    -9(6-10-2-1-5-19-10)17-13
    -11-3-4-14-12(11)15-8-16-
    13/h1-5,8-9,18H,6-7H2,(H2
    ,14,15,16,17)/t9-/m0/s1;
    PBCUVDASBQODKV-VIFPVBQESA-N    		 OCC(Nc1ncnc2[NH]ccc12)Cc1cccs1; c1cc(sc1
    )CC(CO)Nc2c3cc[nH]c3ncn2; OC[C@H](Cc1scc
    c1)Nc2ncnc3[nH]ccc23; c1cc(sc1)C[C@@H](C
    O)Nc2c3cc[nH]c3ncn2; OC[CH](Cc1sccc1)Nc2
    ncnc3[nH]ccc23    		 (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(thiophen-2-yl)propan-1-ol
    12572
    A1A69    		 2 C14 H18 N6 O InChI=1S/C14H18N6O/c1-8(2
    )12(6-21)19-14-9-5-11(10-
    3-4-17-20-10)18-13(9)15-7
    -16-14/h3-5,7-8,12,21H,6H
    2,1-2H3,(H,17,20)(H2,15,1
    6,18,19)/t12-/m0/s1;
    ABLNMYNYJBMAKP-LBPRGKRZSA-N    		 CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3cc[nH]
    n3; CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1cc[NH
    ]n1; CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3cc[n
    H]n3; CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c
    3cc[nH]n3; CC(C)[C@H](CO)Nc1ncnc2[nH]c(c
    c12)c3cc[nH]n3    		 (2R)-3-methyl-2-{[(6P)-6-(1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
    12573
    A1A6A    		 2 C24 H31 N3 O3 InChI=1S/C24H31N3O3/c28-2
    4(29)22(18-7-2-1-3-8-18)2
    7-15-13-21(17-27)30-16-5-
    4-10-20-12-11-19-9-6-14-2
    5-23(19)26-20/h1-3,7-8,11
    -12,21-22H,4-6,9-10,13-17
    H2,(H,25,26)(H,28,29)/t21
    ?,22-/m0/s1;
    QINAXTDOZGVHAX-KEKNWZKVSA-N    		 c1ccc(cc1)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c
    (n3)NCCC4; c1ccc(cc1)[C@@H](C(=O)O)N2CC[
    C@H](C2)OCCCCc3ccc4c(n3)NCCC4; OC(=O)[C@
    @H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4c
    cccc4; OC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc
    3CCCNc3n2)C1; OC(=O)[CH](N1CC[CH](C1)OCC
    CCc2ccc3CCCNc3n2)c4ccccc4    		 (2S)-phenyl{(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
    12574
    A1A6B    		 2 C27 H35 N3 O3 InChI=1S/C27H35N3O3/c31-2
    7(32)25(24-9-2-1-8-23(24)
    19-10-11-19)30-16-14-22(1
    8-30)33-17-4-3-7-21-13-12
    -20-6-5-15-28-26(20)29-21
    /h1-2,8-9,12-13,19,22,25H
    ,3-7,10-11,14-18H2,(H,28,
    29)(H,31,32)/t22-,25+/m1/
    s1;
    NVMSPQJFCGQPIS-RDGATRHJSA-N    		 OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCC
    Nc3n2)c4ccccc4C5CC5; c1ccc(c(c1)C2CC2)[C
    @@H](C(=O)O)N3CC[C@H](C3)OCCCCc4ccc5c(n4
    )NCCC5; c1ccc(c(c1)C2CC2)C(C(=O)O)N3CCC(
    C3)OCCCCc4ccc5c(n4)NCCC5; OC(=O)C(c1cccc
    c1C1CC1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1; OC
    (=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2
    )c4ccccc4C5CC5    		 (2S)-(2-cyclopropylphenyl){(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
    12575
    A1A6C    		 0 C8 H16 N2 O2 InChI=1S/C8H16N2O2/c9-7(5
    -11)4-6-2-1-3-10-8(6)12/h
    6-7,11H,1-5,9H2,(H,10,12)
    /t6-,7-/m0/s1;
    PGHCNWWNGHTJQI-BQBZGAKWSA-N    		 N[C@H](CO)C[C@@H]1CCCNC1=O; C1C[C@H](C(=
    O)NC1)C[C@@H](CO)N; N[CH](CO)C[CH]1CCCNC
    1=O; NC(CC1CCCNC1=O)CO; C1CC(C(=O)NC1)CC
    (CO)N    		 (3S)-3-[(2S)-2-amino-3-hydroxypropyl]piperidin-2-one
    12576
    A1A6D    		 1 C20 H19 Cl F3 N5 O InChI=1S/C20H19ClF3N5O/c1
    -28-17(13-9-26-29(12-5-6-
    12)18(30)16(13)27-28)19(2
    5,10-2-3-10)11-4-7-14(15(
    21)8-11)20(22,23)24/h4,7-
    10,12H,2-3,5-6,25H2,1H3/t
    19-/m1/s1;
    GKWZJBVGUPPWRO-LJQANCHMSA-N    		 Cn1nc2C(=O)N(N=Cc2c1[C](N)(C3CC3)c4ccc(c
    (Cl)c4)C(F)(F)F)C5CC5; Cn1nc2C(=O)N(N=Cc
    2c1[C@@](N)(C3CC3)c4ccc(c(Cl)c4)C(F)(F)F
    )C5CC5; FC(F)(F)c1ccc(cc1Cl)C(N)(c1n(C)n
    c2C(=O)N(N=Cc12)C1CC1)C1CC1; Cn1c(c2c(n1
    )C(=O)N(N=C2)C3CC3)[C@](c4ccc(c(c4)Cl)C(
    F)(F)F)(C5CC5)N; Cn1c(c2c(n1)C(=O)N(N=C2
    )C3CC3)C(c4ccc(c(c4)Cl)C(F)(F)F)(C5CC5)N    		 3-[(R)-amino[3-chloro-4-(trifluoromethyl)phenyl](cyclopropyl)methyl]-6-cyclopropyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one
    12577
    A1A6E    		 1 C19 H20 F3 N5 O InChI=1S/C19H20F3N5O/c1-3
    -27-9-12(10-4-5-10)14-16(
    18(27)28)25-26(2)17(14)15
    (23)11-6-7-13(24-8-11)19(
    20,21)22/h6-10,15H,3-5,23
    H2,1-2H3/t15-/m1/s1;
    FCUYAHDXEGMACQ-OAHLLOKOSA-N    		 FC(F)(F)c1ccc(cn1)C(N)c1c2C(=CN(CC)C(=O)
    c2nn1C)C1CC1; CCN1C=C(C2CC2)c3c([CH](N)c
    4ccc(nc4)C(F)(F)F)n(C)nc3C1=O; CCN1C=C(C
    2CC2)c3c([C@H](N)c4ccc(nc4)C(F)(F)F)n(C)
    nc3C1=O; CCN1C=C(c2c(nn(c2C(c3ccc(nc3)C(
    F)(F)F)N)C)C1=O)C4CC4; CCN1C=C(c2c(nn(c2
    [C@@H](c3ccc(nc3)C(F)(F)F)N)C)C1=O)C4CC4    		 3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
    12578
    A1A6F
    CHEMBL4632827    		 1 C13 H8 N4 S InChI=1S/C13H8N4S/c1-2-5-
    11-10(4-1)16-13(18-11)9-8
    -15-17-7-3-6-14-12(9)17/h
    1-8H;
    SAZAMNXEWSKXHU-UHFFFAOYSA-N    		 s1c2ccccc2nc1c3cnn4cccnc34; c1cccc2sc(nc
    12)c1cnn2cccnc21; c1ccc2c(c1)nc(s2)c3cnn
    4c3nccc4    		 (8R)-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine
    12579
    A1A6H    		 2 C29 H38 F N3 O4 InChI=1S/C29H38FN3O4/c30-
    21-10-12-24(26-8-2-4-17-3
    7-26)25(18-21)27(29(34)35
    )33-15-13-23(19-33)36-16-
    3-1-7-22-11-9-20-6-5-14-3
    1-28(20)32-22/h9-12,18,23
    ,26-27H,1-8,13-17,19H2,(H
    ,31,32)(H,34,35)/t23-,26+
    ,27+/m1/s1;
    MWFFPXLWFCYACI-NPAAKHOSSA-N    		 O=C(O)C(c1cc(F)ccc1C1CCCCO1)N1CCC(OCCCCc
    2ccc3CCCNc3n2)C1; OC(=O)[C@@H](N1CC[C@H]
    (C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[C@@H
    ]5CCCCO5; OC(=O)[CH](N1CC[CH](C1)OCCCCc2
    ccc3CCCNc3n2)c4cc(F)ccc4[CH]5CCCCO5; c1c
    c(c(cc1F)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c(
    n3)NCCC4)C5CCCCO5; c1cc(c(cc1F)[C@@H](C(
    =O)O)N2CC[C@H](C2)OCCCCc3ccc4c(n3)NCCC4)
    [C@@H]5CCCCO5    		 (2S)-{5-fluoro-2-[(2S)-oxan-2-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
    12580
    A1A6I    		 2 C31 H40 F N3 O4 InChI=1S/C31H40FN3O4/c32-
    22-7-9-25(27-10-12-31(13-
    14-31)20-39-27)26(18-22)2
    8(30(36)37)35-16-11-24(19
    -35)38-17-2-1-5-23-8-6-21
    -4-3-15-33-29(21)34-23/h6
    -9,18,24,27-28H,1-5,10-17
    ,19-20H2,(H,33,34)(H,36,3
    7)/t24-,27+,28+/m1/s1;
    PFCLAPQUIKLTKZ-KGPYPHOUSA-N    		 c1cc(c(cc1F)C(C(=O)O)N2CCC(C2)OCCCCc3ccc
    4c(n3)NCCC4)C5CCC6(CC6)CO5; c1cc(c(cc1F)
    [C@@H](C(=O)O)N2CC[C@H](C2)OCCCCc3ccc4c(
    n3)NCCC4)[C@@H]5CCC6(CC6)CO5; OC(=O)[CH]
    (N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)
    ccc4[CH]5CCC6(CC6)CO5; OC(=O)[C@@H](N1CC
    [C@H](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4
    [C@@H]5CCC6(CC6)CO5; O=C(O)C(N1CCC(OCCCC
    c2ccc3CCCNc3n2)C1)c1cc(F)ccc1C1CCC2(CC2)
    CO1    		 (2S)-{5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid;
    MORF-627
    12581
    A1A6J    		 2 C36 H44 N8 O4 InChI=1S/C36H44N8O4/c1-6-
    44-16-15-31(41-44)28-18-2
    6(17-27(19-28)29-20-37-42
    (5)21-29)24(2)38-35(48)30
    -10-8-7-9-25(30)11-12-32(
    45)39-40-33(46)13-14-34(4
    7)43-22-36(3,4)23-43/h7-1
    0,15-21,24H,6,11-14,22-23
    H2,1-5H3,(H,38,48)(H,39,4
    5)(H,40,46)/t24-/m1/s1;
    RZEHDNPIDQHEJC-XMMPIXPASA-N    		 CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)NC(=O)c3c
    cccc3CCC(=O)NNC(=O)CCC(=O)N4CC(C4)(C)C)c
    5cnn(c5)C; CCn1ccc(n1)c1cc(cc(c1)c1cn(C)
    nc1)C(C)NC(=O)c1ccccc1CCC(=O)NNC(=O)CCC(
    =O)N1CC(C)(C)C1; CCn1ccc(n1)c2cc(cc(c2)C
    (C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)N4
    CC(C4)(C)C)c5cnn(c5)C; CCn1ccc(n1)c2cc(c
    c(c2)c3cnn(C)c3)[CH](C)NC(=O)c4ccccc4CCC
    (=O)NNC(=O)CCC(=O)N5CC(C)(C)C5; CCn1ccc(
    n1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)
    c4ccccc4CCC(=O)NNC(=O)CCC(=O)N5CC(C)(C)C
    5    		 2-(3-{2-[4-(3,3-dimethylazetidin-1-yl)-4-oxobutanoyl]hydrazin-1-yl}-3-oxopropyl)-N-{(1R)-1-[(3P,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}benzamide;
    Jun13567, bound form
    12582
    A1A6K    		 1 C32 H38 N10 O3 InChI=1S/C32H38N10O3/c1-2
    0-23-17-34-42(26(23)14-25
    (35-20)24-16-33-6-5-28(24
    )44-4)29-15-27-30(31(36-2
    9)41-18-22-13-21(41)19-45
    -22)37-32(38(27)2)40-9-7-
    39(8-10-40)11-12-43-3/h5-
    6,14-17,21-22H,7-13,18-19
    H2,1-4H3;
    NBILLXVMFPDPPM-UHFFFAOYSA-N    		 Cc1c2cnn(c2cc(n1)c3cnccc3OC)c4cc5c(c(n4)
    N6CC7CC6CO7)nc(n5C)N8CCN(CC8)CCOC; COCCN
    1CCN(CC1)c2nc3c(cc(nc3N4C[C@H]5C[C@@H]4C
    O5)n6ncc7c(C)nc(cc67)c8cnccc8OC)n2C; Cc1
    c2cnn(c2cc(n1)c3cnccc3OC)c4cc5c(c(n4)N6C
    [C@H]7C[C@@H]6CO7)nc(n5C)N8CCN(CC8)CCOC;
    COCCN1CCN(CC1)c2nc3c(cc(nc3N4C[CH]5C[CH
    ]4CO5)n6ncc7c(C)nc(cc67)c8cnccc8OC)n2C;
    COc1ccncc1c1cc2c(cnn2c2nc(N3CC4CC3CO4)c3
    nc(N4CCN(CCOC)CC4)n(C)c3c2)c(C)n1    		 (6M)-1-{2-[4-(2-methoxyethyl)piperazin-1-yl]-1-methyl-4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1H-imidazo[4,5-c]pyridin-6-yl}-6-(4-methoxypyridin-3-yl)-4-methyl-1H-pyrazolo[4,3-c]pyridine
    12583
    A1A6L    		 4 C28 H33 N5 O3 InChI=1S/C28H33N5O3/c1-4-
    30-31-27(35)23-12-10-22(1
    1-13-23)19-33(20-26(34)29
    -18-21-8-6-5-7-9-21)28(36
    )24-14-16-25(17-15-24)32(
    2)3/h5-17,30H,4,18-20H2,1
    -3H3,(H,29,34)(H,31,35);
    CEUILOOLSJTSTF-UHFFFAOYSA-N    		 CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)
    c3ccc(cc3)N(C)C)cc1; CCNNC(=O)c1ccc(cc1)
    CN(CC(=O)NCc2ccccc2)C(=O)c3ccc(cc3)N(C)C
    ; CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1)C(=O)
    NNCC)CC(=O)NCc1ccccc1    		 N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(2-ethylhydrazine-1-carbonyl)phenyl]methyl}benzamide
    12584
    A1A6M    		 1 C21 H21 N5 O2 InChI=1S/C21H21N5O2/c1-12
    -6-5-7-13(2)19(12)23-21(2
    7)16-8-15-17(9-18(16)28-4
    )24-25-20(15)14-10-22-26(
    3)11-14/h5-11H,1-4H3,(H,2
    3,27)(H,24,25);
    FPFXIZOOXNNWKA-UHFFFAOYSA-N    		 COc1cc2[nH]nc(c3cnn(C)c3)c2cc1C(=O)Nc4c(
    C)cccc4C; Cc1cccc(C)c1NC(=O)c1cc2c(cc1OC
    )[NH]nc2c1cn(C)nc1; Cc1cccc(c1NC(=O)c2cc
    3c(cc2OC)[nH]nc3c4cnn(c4)C)C    		 (3P)-N-(2,6-dimethylphenyl)-6-methoxy-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazole-5-carboxamide
    12585
    A1A6N    		 1 C12 H16 N4 O InChI=1S/C12H16N4O/c1-2-1
    2(17)4-6-16(7-12)11-9-3-5
    -13-10(9)14-8-15-11/h3,5,
    8,17H,2,4,6-7H2,1H3,(H,13
    ,14,15)/t12-/m1/s1;
    ZIDJMGDKZSTBBG-GFCCVEGCSA-N    		 CC[C@@]1(O)CCN(C1)c2ncnc3[nH]ccc23; CC[C
    @]1(CCN(C1)c2c3cc[nH]c3ncn2)O; CC[C]1(O)
    CCN(C1)c2ncnc3[nH]ccc23; CCC1(CCN(C1)c2c
    3cc[nH]c3ncn2)O; CCC1(O)CCN(C1)c1ncnc2[N
    H]ccc12    		 (3R)-3-ethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
    12586
    A1A6O    		 1 C10 H11 F N4 O InChI=1S/C10H11FN4O/c11-7
    -3-15(4-8(7)16)10-6-1-2-1
    2-9(6)13-5-14-10/h1-2,5,7
    -8,16H,3-4H2,(H,12,13,14)
    /t7-,8-/m1/s1;
    KOJIXPOIZSXHRQ-HTQZYQBOSA-N    		 FC1CN(CC1O)c1ncnc2[NH]ccc12; O[C@@H]1CN(
    C[C@H]1F)c2ncnc3[nH]ccc23; O[CH]1CN(C[CH
    ]1F)c2ncnc3[nH]ccc23; c1c[nH]c2c1c(ncn2)
    N3CC(C(C3)F)O; c1c[nH]c2c1c(ncn2)N3C[C@H
    ]([C@@H](C3)F)O    		 (3R,4R)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
    12587
    A1A6P    		 1 C11 H14 N4 O2 InChI=1S/C11H14N4O2/c16-5
    -7-3-8(17)4-15(7)11-9-1-2
    -12-10(9)13-6-14-11/h1-2,
    6-8,16-17H,3-5H2,(H,12,13
    ,14)/t7-,8-/m1/s1;
    XHMIZBMJEPIERJ-HTQZYQBOSA-N    		 OC[CH]1C[CH](O)CN1c2ncnc3[nH]ccc23; c1c[
    nH]c2c1c(ncn2)N3C[C@@H](C[C@@H]3CO)O; OC
    C1CC(O)CN1c1ncnc2[NH]ccc12; OC[C@H]1C[C@
    @H](O)CN1c2ncnc3[nH]ccc23; c1c[nH]c2c1c(
    ncn2)N3CC(CC3CO)O    		 (3R,5R)-5-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
    12588
    A1A6Q    		 1 C10 H12 N4 O2 InChI=1S/C10H12N4O2/c15-8
    -4-16-3-7(8)14-10-6-1-2-1
    1-9(6)12-5-13-10/h1-2,5,7
    -8,15H,3-4H2,(H2,11,12,13
    ,14)/t7-,8-/m0/s1;
    IAFBRHXTGIBZNC-YUMQZZPRSA-N    		 O[C@H]1COC[C@@H]1Nc2ncnc3[nH]ccc23; c1c[
    nH]c2c1c(ncn2)NC3COCC3O; OC1COCC1Nc1ncnc
    2[NH]ccc12; c1c[nH]c2c1c(ncn2)N[C@H]3COC
    [C@@H]3O; O[CH]1COC[CH]1Nc2ncnc3[nH]ccc2
    3    		 (3R,4S)-4-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]oxolan-3-ol
    12589
    A1A6R    		 1 C13 H16 Cl N4 O12 P3 InChI=1S/C13H16ClN4O12P3/
    c1-2-13(6-27-32(23,24)30-
    33(25,26)29-31(20,21)22)8
    (19)5-9(28-13)18-4-3-7-10
    (15)16-12(14)17-11(7)18/h
    1,3-4,8-9,19H,5-6H2,(H,23
    ,24)(H,25,26)(H2,15,16,17
    )(H2,20,21,22)/t8-,9+,13+
    /m0/s1;
    NQMWULQTTWGPJA-IGJMFERPSA-N    		 C#C[C@]1([C@H](C[C@@H](O1)n2ccc3c2nc(nc3
    N)Cl)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O; Nc
    1nc(Cl)nc2n(ccc12)[CH]3C[CH](O)[C](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C;
    C#CC1(C(CC(O1)n2ccc3c2nc(nc3N)Cl)O)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O; Nc1nc(Cl)nc2n(
    ccc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)(O3)C#C; O=P(O)(O
    )OP(=O)(O)OP(=O)(O)OCC1(C#C)OC(CC1O)n1cc
    c2c(N)nc(Cl)nc21    		 2-chloro-7-{(4xi)-2-deoxy-4-ethynyl-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    12590
    A1A6U    		 1 C12 H16 N4 O2 InChI=1S/C12H16N4O2/c17-6
    -10(18)9-2-1-5-16(9)12-8-
    3-4-13-11(8)14-7-15-12/h3
    -4,7,9-10,17-18H,1-2,5-6H
    2,(H,13,14,15)/t9-,10+/m1
    /s1;
    KZXYBXYKMLWRRI-ZJUUUORDSA-N    		 OC[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23; c1c
    [nH]c2c1c(ncn2)N3CCC[C@@H]3[C@H](CO)O; O
    C[C@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23; c1
    c[nH]c2c1c(ncn2)N3CCCC3C(CO)O; OCC(O)C1C
    CCN1c1ncnc2[NH]ccc12    		 (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol
    12591
    A1A6V    		 2 C12 H16 N4 O InChI=1S/C12H16N4O/c1-8-5
    -13-10-9(8)11(16-7-15-10)
    14-6-12(17)3-2-4-12/h5,7,
    17H,2-4,6H2,1H3,(H2,13,14
    ,15,16);
    ZJGMHPJVVVHOPX-UHFFFAOYSA-N    		 OC1(CCC1)CNc1ncnc2[NH]cc(C)c21; Cc1c[nH]
    c2c1c(ncn2)NCC3(CCC3)O; Cc1c[nH]c2ncnc(N
    CC3(O)CCC3)c12    		 1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclobutan-1-ol
    12592
    A1A6X    		 1 C13 H16 N4 O3 InChI=1S/C13H16N4O3/c18-6
    -9-5-13(19-3-4-20-13)7-17
    (9)12-10-1-2-14-11(10)15-
    8-16-12/h1-2,8-9,18H,3-7H
    2,(H,14,15,16)/t9-/m1/s1;
    KCPPNACDFMGYSX-SECBINFHSA-N    		 OCC1CC2(CN1c1ncnc3[NH]ccc31)OCCO2; c1c[n
    H]c2c1c(ncn2)N3CC4(CC3CO)OCCO4; OC[C@H]1
    CC2(CN1c3ncnc4[nH]ccc34)OCCO2; OC[CH]1CC
    2(CN1c3ncnc4[nH]ccc34)OCCO2; c1c[nH]c2c1
    c(ncn2)N3CC4(C[C@@H]3CO)OCCO4    		 [(8R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]methanol
    12593
    A1A6Y    		 1 C12 H13 N5 O S InChI=1S/C12H13N5OS/c18-5
    -8(3-9-4-13-7-19-9)17-12-
    10-1-2-14-11(10)15-6-16-1
    2/h1-2,4,6-8,18H,3,5H2,(H
    2,14,15,16,17)/t8-/m0/s1;
    VUGUFPNPGFGKQU-QMMMGPOBSA-N    		 OC[C@H](Cc1scnc1)Nc2ncnc3[nH]ccc23; c1c[
    nH]c2c1c(ncn2)NC(Cc3cncs3)CO; OC[CH](Cc1
    scnc1)Nc2ncnc3[nH]ccc23; c1c[nH]c2c1c(nc
    n2)N[C@@H](Cc3cncs3)CO; OCC(Nc1ncnc2[NH]
    ccc12)Cc1cncs1    		 (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-5-yl)propan-1-ol
    12594
    A1A6Z    		 1 C13 H18 N4 O InChI=1S/C13H18N4O/c1-13(
    2)5-9(6-18)17(7-13)12-10-
    3-4-14-11(10)15-8-16-12/h
    3-4,8-9,18H,5-7H2,1-2H3,(
    H,14,15,16)/t9-/m0/s1;
    AVDKBIKDIPMAKV-VIFPVBQESA-N    		 CC1(C)C[C@@H](CO)N(C1)c2ncnc3[nH]ccc23;
    OCC1CC(C)(C)CN1c1ncnc2[NH]ccc12; CC1(CC(
    N(C1)c2c3cc[nH]c3ncn2)CO)C; CC1(C[C@H](N
    (C1)c2c3cc[nH]c3ncn2)CO)C; CC1(C)C[CH](C
    O)N(C1)c2ncnc3[nH]ccc23    		 [(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
    12595
    A1A70    		 1 C11 H14 N4 O2 InChI=1S/C11H14N4O2/c16-5
    -8-6-17-4-3-15(8)11-9-1-2
    -12-10(9)13-7-14-11/h1-2,
    7-8,16H,3-6H2,(H,12,13,14
    )/t8-/m1/s1;
    ANYULURWNRNDKY-MRVPVSSYSA-N    		 c1c[nH]c2c1c(ncn2)N3CCOC[C@H]3CO; OC[C@@
    H]1COCCN1c2ncnc3[nH]ccc23; OCC1COCCN1c1n
    cnc2[NH]ccc12; c1c[nH]c2c1c(ncn2)N3CCOCC
    3CO; OC[CH]1COCCN1c2ncnc3[nH]ccc23    		 [(3R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-3-yl]methanol
    12596
    A1A71    		 1 C11 H14 N4 O2 InChI=1S/C11H14N4O2/c16-5
    -8-6-17-4-3-15(8)11-9-1-2
    -12-10(9)13-7-14-11/h1-2,
    7-8,16H,3-6H2,(H,12,13,14
    )/t8-/m0/s1;
    ANYULURWNRNDKY-QMMMGPOBSA-N    		 c1c[nH]c2c1c(ncn2)N3CCOC[C@@H]3CO; OC[C@
    H]1COCCN1c2ncnc3[nH]ccc23; OCC1COCCN1c1n
    cnc2[NH]ccc12; c1c[nH]c2c1c(ncn2)N3CCOCC
    3CO; OC[CH]1COCCN1c2ncnc3[nH]ccc23    		 [(3S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-3-yl]methanol
    12597
    A1A72    		 2 C15 H15 Cl N4 O2 InChI=1S/C15H15ClN4O2/c16
    -10-3-1-9(2-4-10)13(22)12
    (7-21)20-15-11-5-6-17-14(
    11)18-8-19-15/h1-6,8,12-1
    3,21-22H,7H2,(H2,17,18,19
    ,20)/t12-,13-/m1/s1;
    MPXKANAKQHESJS-CHWSQXEVSA-N    		 c1cc(ccc1C(C(CO)Nc2c3cc[nH]c3ncn2)O)Cl;
    Clc1ccc(cc1)C(O)C(CO)Nc1ncnc2[NH]ccc21;
    OC[C@@H](Nc1ncnc2[nH]ccc12)[C@H](O)c3ccc
    (Cl)cc3; OC[CH](Nc1ncnc2[nH]ccc12)[CH](O
    )c3ccc(Cl)cc3; c1cc(ccc1[C@H]([C@@H](CO)
    Nc2c3cc[nH]c3ncn2)O)Cl    		 (1R,2R)-1-(4-chlorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol
    12598
    A1A73    		 1 C15 H15 Cl N4 O2 InChI=1S/C15H15ClN4O2/c16
    -10-3-1-9(2-4-10)13(22)12
    (7-21)20-15-11-5-6-17-14(
    11)18-8-19-15/h1-6,8,12-1
    3,21-22H,7H2,(H2,17,18,19
    ,20)/t12-,13+/m0/s1;
    MPXKANAKQHESJS-QWHCGFSZSA-N    		 c1cc(ccc1C(C(CO)Nc2c3cc[nH]c3ncn2)O)Cl;
    c1cc(ccc1[C@H]([C@H](CO)Nc2c3cc[nH]c3ncn
    2)O)Cl; Clc1ccc(cc1)C(O)C(CO)Nc1ncnc2[NH
    ]ccc21; OC[C@H](Nc1ncnc2[nH]ccc12)[C@H](
    O)c3ccc(Cl)cc3; OC[CH](Nc1ncnc2[nH]ccc12
    )[CH](O)c3ccc(Cl)cc3    		 (1R,2S)-1-(4-chlorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol
    12599
    A1A75    		 1 C16 H24 N4 O InChI=1S/C16H24N4O/c1-16(
    2,3)11-4-5-12(9-21)20(8-1
    1)15-13-6-7-17-14(13)18-1
    0-19-15/h6-7,10-12,21H,4-
    5,8-9H2,1-3H3,(H,17,18,19
    )/t11-,12-/m1/s1;
    WMHUPEMJXQCZKY-VXGBXAGGSA-N    		 CC(C)(C)[C@@H]1CC[C@@H](N(C1)c2c3cc[nH]c
    3ncn2)CO; CC(C)(C)[CH]1CC[CH](CO)N(C1)c2
    ncnc3[nH]ccc23; CC(C)(C)[C@@H]1CC[C@H](C
    O)N(C1)c2ncnc3[nH]ccc23; CC(C)(C)C1CCC(N
    (C1)c2c3cc[nH]c3ncn2)CO; CC(C)(C)C1CCC(C
    O)N(C1)c1ncnc2[NH]ccc12    		 [(2R,5S)-5-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
    12600
    A1A76    		 1 C14 H18 N4 O InChI=1S/C14H18N4O/c19-7-
    10-6-9-2-1-3-12(9)18(10)1
    4-11-4-5-15-13(11)16-8-17
    -14/h4-5,8-10,12,19H,1-3,
    6-7H2,(H,15,16,17)/t9-,10
    -,12-/m0/s1;
    LPBXRBOJEMXNHI-NHCYSSNCSA-N    		 OC[CH]1C[CH]2CCC[CH]2N1c3ncnc4[nH]ccc34;
    OCC1CC2CCCC2N1c1ncnc2[NH]ccc12; c1c[nH]
    c2c1c(ncn2)N3C4CCCC4CC3CO; c1c[nH]c2c1c(
    ncn2)N3[C@H]4CCC[C@H]4C[C@H]3CO; OC[C@@H
    ]1C[C@@H]2CCC[C@@H]2N1c3ncnc4[nH]ccc34    		 [(2S,3aS,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-2-yl]methanol
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).