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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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).