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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    201
    05Q    		 1 C12 H9 Cl N4 O InChI=1S/C12H9ClN4O/c13-1
    2-16-10-9(14-7-15-10)11(1
    7-12)18-6-8-4-2-1-3-5-8/h
    1-5,7H,6H2,(H,14,15,16,17
    );
    XKVATRYEPITAPH-UHFFFAOYSA-N    		 Clc1nc(OCc2ccccc2)c3[nH]cnc3n1; c1ccc(cc
    1)COc2c3c(nc[nH]3)nc(n2)Cl    		 6-benzyloxo-2-chloropurine;
    2-chloranyl-6-phenylmethoxy-7H-purine
    202
    05R
    CHEMBL3116309
    ZINC000000156509    		 1 C8 H6 Cl2 O2 InChI=1S/C8H6Cl2O2/c9-6-2
    -1-5(3-7(6)10)4-8(11)12/h
    1-3H,4H2,(H,11,12);
    ZOUPGSMSNQLUNW-UHFFFAOYSA-N    		 c1cc(c(cc1CC(=O)O)Cl)Cl; Clc1ccc(cc1Cl)C
    C(=O)O; OC(=O)Cc1ccc(Cl)c(Cl)c1    		 2-(3,4-dichlorophenyl)ethanoic acid
    203
    05S
    CHEMBL1738703
    ZINC000066156779    		 1 C24 H32 N4 O2 InChI=1S/C24H32N4O2/c1-14
    -13-26-9-5-6-19-15(2)22-2
    0(11-24(3,4)12-21(22)29)2
    8(19)16-7-8-17(23(25)30)1
    8(10-16)27-14/h7-8,10,14,
    26-27H,5-6,9,11-13H2,1-4H
    3,(H2,25,30)/t14-/m0/s1;
    DGOVAFNEOBXFEF-AWEZNQCLSA-N    		 C[CH]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4c
    cc(C(N)=O)c(N1)c4; Cc1c2n(c3c1C(=O)CC(C3
    )(C)C)-c4ccc(c(c4)NC(CNCCC2)C)C(=O)N; Cc
    1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C
    @H](CNCCC2)C)C(=O)N; C[C@H]1CNCCCc2n(c3C
    C(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4;
    O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(
    Cc2n34)(C)C)C    		 (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
    204
    05T    		 0 C8 H18 N4 InChI=1S/C8H18N4/c9-5-6-1
    -3-7(4-2-6)12-8(10)11/h6-
    7H,1-5,9H2,(H4,10,11,12)/
    t6-,7-;
    NRPMCWSMDJQOJE-LJGSYFOKSA-N    		 C1CC(CCC1CN)NC(=N)N; NC[CH]1CC[CH](CC1)N
    C(N)=N; NC[C@H]1CC[C@@H](CC1)NC(N)=N; [N
    @H]=C(N)NC1CCC(CC1)CN; [H]/N=C(\N)/NC1CC
    C(CC1)CN    		 1-[4-(aminomethyl)cyclohexyl]guanidine
    205
    05U    		 0 C9 H21 N O InChI=1S/C9H21NO/c1-6(2)5
    -8(10)9(11)7(3)4/h6-9,11H
    ,5,10H2,1-4H3/t8-,9-/m0/s
    1;
    LYOZUFJTWQKQAM-IUCAKERBSA-N    		 CC(C)CC(C(C(C)C)O)N; CC(C)C[C@@H]([C@H](
    C(C)C)O)N; CC(C)C[CH](N)[CH](O)C(C)C; CC
    (C)C[C@H](N)[C@@H](O)C(C)C    		 (3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol
    206
    05W
    ZINC000098207768    		 0 C9 H21 N O2 InChI=1S/C9H21NO2/c1-6(2)
    4-8(10)9(12)7(3)5-11/h6-9
    ,11-12H,4-5,10H2,1-3H3/t7
    -,8+,9+/m1/s1;
    GUNDRKRTYHTHOS-VGMNWLOBSA-N    		 CC(C)CC(C(C(C)CO)O)N; CC(C)C[CH](N)[CH](
    O)[CH](C)CO; CC(C)C[C@H](N)[C@@H](O)[C@H
    ](C)CO; C[C@H](CO)[C@@H]([C@H](CC(C)C)N)
    O    		 (2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol
    207
    05X
    CHEMBL3039520
    DB11732
    ZINC000003818355    		 1 C19 H18 F3 N3 O2 InChI=1S/C19H18F3N3O2/c1-
    25-7-5-11(6-8-25)18(26)15
    -3-2-4-16(23-15)24-19(27)
    17-13(21)9-12(20)10-14(17
    )22/h2-4,9-11H,5-8H2,1H3,
    (H,23,24,27);
    XEDHVZKDSYZQBF-UHFFFAOYSA-N    		 CN1CCC(CC1)C(=O)c2cccc(n2)NC(=O)c3c(cc(c
    c3F)F)F; CN1CCC(CC1)C(=O)c2cccc(NC(=O)c3
    c(F)cc(F)cc3F)n2    		 2,4,6-tris(fluoranyl)-N-[6-(1-methylpiperidin-4-yl)carbonylpyridin-2-yl]benzamide
    208
    05Y    		 2 C17 H18 N4 O InChI=1S/C17H18N4O/c1-2-1
    6(22)20-17-19-14-8-3-4-9-
    15(14)21(17)12-10-13-7-5-
    6-11-18-13/h3-9,11H,2,10,
    12H2,1H3,(H,19,20,22);
    XNCNQSNDNANIRM-UHFFFAOYSA-N    		 CCC(=O)Nc1nc2ccccc2n1CCc3ccccn3 ~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanamide
    209
    05Z    		 3 C12 H9 Cl N4 S InChI=1S/C12H9ClN4S/c13-1
    2-16-10-9(14-7-15-10)11(1
    7-12)18-6-8-4-2-1-3-5-8/h
    1-5,7H,6H2,(H,14,15,16,17
    );
    CLBBDQGSXQEBIT-UHFFFAOYSA-N    		 Clc1nc(SCc2ccccc2)c3[nH]cnc3n1; c1ccc(cc
    1)CSc2c3c(nc[nH]3)nc(n2)Cl    		 6-benzylthio-2-chloropurine;
    2-chloranyl-6-phenylmethylsulfanyl-7H-purine
    210
    060
    ZINC000004429051    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c1-8-2-
    3(5)4(6)7/h3H,2,5H2,1H3,(
    H,6,7)/t3-/m1/s1;
    IDIDJDIHTAOVLG-GSVOUGTGSA-N    		 CSC[C@@H](N)C(O)=O; CSC[CH](N)C(O)=O; CS
    CC(C(=O)O)N; O=C(O)C(N)CSC; CSC[C@H](C(=
    O)O)N    		 S-methyl-D-cysteine
    211
    061
    CHEMBL26514
    ZINC000028757207    		 1 C26 H24 N6 O2 InChI=1S/C26H24N6O2/c1-2-
    3-8-24-27-23-14-13-19(33)
    15-22(23)26(34)32(24)16-1
    7-9-11-18(12-10-17)20-6-4
    -5-7-21(20)25-28-30-31-29
    -25/h4-7,9-15,33H,2-3,8,1
    6H2,1H3,(H,28,29,30,31);
    UNVNHFHIKCWHHG-UHFFFAOYSA-N    		 CCCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccc
    cc4c5[nH]nnn5)O; CCCCC1=Nc2ccc(O)cc2C(=O
    )N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5; O=C1c5
    cc(O)ccc5N=C(N1Cc4ccc(c2ccccc2c3nnnn3)cc
    4)CCCC    		 2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE;
    L-159,061
    212
    062
    ZINC000013641387    		 1 C26 H25 Cl N4 O4 InChI=1S/C26H25ClN4O4/c27
    -18-8-7-16(13-28)17(12-18
    )14-29-24(32)23-6-3-10-31
    (23)25(33)26(34)21-5-2-1-
    4-19(21)20-15-30(35)11-9-
    22(20)26/h1-2,4-5,7-9,11-
    12,15,23,34H,3,6,10,13-14
    ,28H2,(H,29,32)/t23-,26+/
    m0/s1;
    GVACNUIKZUGUGU-JYFHCDHNSA-N    		 NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C
    @@]3(O)c4ccccc4c5c[n+]([O-])ccc35; NCc1c
    cc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[C]3(O)c4
    ccccc4c5c[n+]([O-])ccc35; O=C(NCc1cc(Cl)
    ccc1CN)C5N(C(=O)C4(O)c2ccccc2c3c[n+]([O-
    ])ccc34)CCC5; c1ccc2c(c1)-c3c[n+](ccc3C2
    (C(=O)N4CCCC4C(=O)NCc5cc(ccc5CN)Cl)O)[O-
    ]; c1ccc2c(c1)-c3c[n+](ccc3[C@]2(C(=O)N4
    CCC[C@H]4C(=O)NCc5cc(ccc5CN)Cl)O)[O-]    		 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE
    213
    063    		 1 C53 H69 F N8 O13 S InChI=1S/C53H69FN8O13S/c1
    -50(2,3)73-47(67)59-39(12
    -11-20-56-45(61-48(68)74-
    51(4,5)6)62-49(69)75-52(7
    ,8)9)43(64)55-22-24-70-25
    -26-71-40-28-34-19-21-58-
    53(10,31-42(63)60-46-57-2
    3-27-76-46)37(34)30-41(40
    )72-35-17-18-36(38(54)29-
    35)32-13-15-33(16-14-32)4
    4(65)66/h13-18,23,27-30,3
    9,58H,11-12,19-22,24-26,3
    1H2,1-10H3,(H,55,64)(H,59
    ,67)(H,65,66)(H,57,60,63)
    (H2,56,61,62,68,69)/t39-,
    53+/m0/s1;
    BOAJXEFAPWTSFX-FXASYPJLSA-N    		 C[C@]1(c2cc(c(cc2CCN1)OCCOCCNC(=O)[C@H](
    CCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N
    C(=O)OC(C)(C)C)Oc3ccc(c(c3)F)c4ccc(cc4)C
    (=O)O)CC(=O)Nc5nccs5; CC1(c2cc(c(cc2CCN1
    )OCCOCCNC(=O)C(CCCNC(=NC(=O)OC(C)(C)C)NC
    (=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Oc3ccc(c(c
    3)F)c4ccc(cc4)C(=O)O)CC(=O)Nc5nccs5; CC(
    C)(C)OC(=O)N[C@@H](CCCNC(NC(=O)OC(C)(C)C
    )=NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C
    @](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(c(F)c4)
    c5ccc(cc5)C(O)=O; N1CCc5c(C1(CC(Nc2nccs2
    )=O)C)cc(Oc4ccc(c3ccc(C(=O)O)cc3)c(F)c4)
    c(OCCOCCNC(=O)C(NC(OC(C)(C)C)=O)CCCN/C(=
    N/C(OC(C)(C)C)=O)NC(OC(C)(C)C)=O)c5; CC(
    C)(C)OC(=O)N[CH](CCCNC(NC(=O)OC(C)(C)C)=
    NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C](
    C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(c(F)c4)c5c
    cc(cc5)C(O)=O    		 4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
    214
    064
    CHEMBL318457
    ZINC000001548806    		 2 C28 H22 Cl3 N O4 InChI=1S/C28H22Cl3NO4/c1-
    16(2)27-21(26(32-36-27)25
    -22(29)7-4-8-23(25)30)15-
    35-20-12-11-18(24(31)14-2
    0)10-9-17-5-3-6-19(13-17)
    28(33)34/h3-14,16H,15H2,1
    -2H3,(H,33,34)/b10-9+;
    BYTNEISLBIENSA-MDZDMXLPSA-N    		 O=C(O)c1cccc(c1)\C=C\c4ccc(OCc3c(onc3c2c
    (Cl)cccc2Cl)C(C)C)cc4Cl; CC(C)c1onc(c1CO
    c2ccc(/C=C/c3cccc(c3)C(O)=O)c(Cl)c2)c4c(
    Cl)cccc4Cl; CC(C)c1onc(c1COc2ccc(C=Cc3cc
    cc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl; CC(
    C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(c(c3)
    Cl)C=Cc4cccc(c4)C(=O)O; CC(C)c1c(c(no1)c
    2c(cccc2Cl)Cl)COc3ccc(c(c3)Cl)\C=C\c4ccc
    c(c4)C(=O)O    		 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
    215
    065
    CHEMBL178593
    ZINC000003935926    		 16 C28 H36 N2 O9 S InChI=1S/C28H36N2O9S/c1-1
    8(2)14-30(40(33,34)20-8-9
    -24-25(13-20)38-17-37-24)
    15-23(31)22(12-19-6-4-3-5
    -7-19)29-28(32)39-26-16-3
    6-27-21(26)10-11-35-27/h3
    -9,13,18,21-23,26-27,31H,
    10-12,14-17H2,1-2H3,(H,29
    ,32)/t21-,22-,23+,26-,27+
    /m0/s1;
    HNEIRZJZTYYDES-VPZBFSRCSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC
    O3)O)S(=O)(=O)c4ccc5c(c4)OCO5; CC(C)C[N@
    @](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C
    O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4
    )OCO5; CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC
    (=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4
    ccc5OCOc5c4; O=S(=O)(c2ccc1OCOc1c2)N(CC(
    C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
    ; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=
    O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)
    c4ccc5OCOc5c4    		 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE;
    RL-98065;
    [(1R,5S,6R)-2,8-DIOXABICYCLO[3.3.0]OCT-6-YL]N-[(2S,3R)-4-[(3,4-METHYLENEDIOXYPHENYL)SULFONYL-(2-METHYLPROPYL)AMINO]-3-HYDROXY-1-PHENYL-BUTAN-2-YL] CARBAMATE
    216
    066
    CHEMBL570015
    DB12137
    ZINC000006717510    		 1 C27 H26 N4 O5 S InChI=1S/C27H26N4O5S/c1-1
    6-11-21(37(34,35)20-10-5-
    7-17(12-20)27(33)31(2)3)1
    4-22-24(16)29-15-23(26(28
    )32)25(22)30-18-8-6-9-19(
    13-18)36-4/h5-15H,1-4H3,(
    H2,28,32)(H,29,30);
    JFHROPTYMMSOLG-UHFFFAOYSA-N    		 O=C(N(C)C)c1cc(ccc1)S(=O)(=O)c2cc(c3ncc(
    c(c3c2)Nc4cccc(OC)c4)C(=O)N)C; Cc1cc(cc2
    c1ncc(c2Nc3cccc(c3)OC)C(=O)N)S(=O)(=O)c4
    cccc(c4)C(=O)N(C)C; COc1cccc(Nc2c(cnc3c(
    C)cc(cc23)[S](=O)(=O)c4cccc(c4)C(=O)N(C)
    C)C(N)=O)c1    		 6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
    217
    067    		 1 C18 H8 N4 O2 Ru S InChI=1S/C13H7N4O2S.C5H.R
    u/c14-20(18,19)12-7-5-11(
    6-8-12)17-9-13(15-16-17)1
    0-3-1-2-4-10;1-2-4-5-3-1;
    /h5-9H,(H2,14,18,19);1H;;
    FNXBXKCBXINKKL-UHFFFAOYSA-N    		 O=S9(=O)N; c1cc(ccc1n2cc(nn2)C34C5=C6[Ru
    ]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N
    ; [Ru]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2
    [C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C
    ]|8%10)c%11cn(nn%11)c%12ccc(cc%12)[S](N)
    (=O)=O    		 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
    218
    068
    ZINC000045318541    		 2 C19 H20 O4 InChI=1S/C19H20O4/c1-13(2
    0)15-7-9-17(10-8-15)16-5-
    2-14(3-6-16)4-11-18(21)12
    -19(22)23/h2-3,5-10,18,21
    H,4,11-12H2,1H3,(H,22,23)
    /t18-/m0/s1;
    QSVVRYPBRVSBDL-SFHVURJKSA-N    		 CC(=O)c1ccc(cc1)c2ccc(CC[C@H](O)CC(O)=O)
    cc2; CC(=O)c1ccc(cc1)c2ccc(CC[CH](O)CC(O
    )=O)cc2; CC(=O)c1ccc(cc1)c2ccc(cc2)CCC(C
    C(=O)O)O; CC(=O)c1ccc(cc1)c2ccc(cc2)CC[C
    @@H](CC(=O)O)O; O=C(c2ccc(c1ccc(cc1)CCC(
    O)CC(=O)O)cc2)C    		 (3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID
    219
    069
    CHEMBL232053
    ZINC000013511092    		 2 C7 H7 N O3 InChI=1S/C7H7NO3/c9-6-3-1
    -2-5(4-6)7(10)8-11/h1-4,9
    ,11H,(H,8,10);
    IRGXGFPSYHAJER-UHFFFAOYSA-N    		 c1cc(cc(c1)O)C(=O)NO; O=C(c1cc(O)ccc1)NO
    ; ONC(=O)c1cccc(O)c1    		 N,3-DIHYDROXYBENZAMIDE
    220
    06A
    CHEMBL5075032    		 2 C19 H25 F N6 O2 InChI=1S/C19H25FN6O2/c1-1
    1(17(28)25-9-19(10-25)6-1
    2(20)7-19)22-18-23-15-14(
    16(27)24-18)8-21-26(15)13
    -4-2-3-5-13/h8,11-13H,2-7
    ,9-10H2,1H3,(H2,22,23,24,
    27)/t11-/m1/s1;
    GJXGHHNPNGRGBH-LLVKDONJSA-N    		 C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=
    O)N4CC5(CC(F)C5)C4; CC(C(=O)N1CC2(C1)CC(
    C2)F)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3; C[CH]
    (NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5
    (CC(F)C5)C4; C[C@H](C(=O)N1CC2(C1)CC(C2)
    F)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3    		 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one
    221
    06B
    ZINC000000093103    		 3 C9 H9 Br O4 InChI=1S/C9H9BrO4/c1-13-6
    -4-3-5(10)8(14-2)7(6)9(11
    )12/h3-4H,1-2H3,(H,11,12);
    CUQANLQRQJHIQE-UHFFFAOYSA-N    		 Brc1ccc(OC)c(c1OC)C(=O)O; COc1ccc(c(c1C(
    =O)O)OC)Br; COc1ccc(Br)c(OC)c1C(O)=O    		 3-bromo-2,6-dimethoxybenzoic acid
    222
    06C
    CHEMBL115849    		 1 C H3 I InChI=1S/CH3I/c1-2/h1H3;
    INQOMBQAUSQDDS-UHFFFAOYSA-N    		 IC; CI Iodomethane;
    Methyl iodine
    223
    06D    		 2 C14 H19 N O2 InChI=1S/C14H19NO2/c1-3-1
    4(16)15-10-4-5-13(15)11-6
    -8-12(17-2)9-7-11/h6-9,13
    H,3-5,10H2,1-2H3/t13-/m0/
    s1;
    WEJKDJNGWBEPQM-ZDUSSCGKSA-N    		 CCC(=O)N1CCC[C@H]1c2ccc(OC)cc2; CCC(=O)N
    1CCCC1c2ccc(cc2)OC; CCC(=O)N1CCC[CH]1c2c
    cc(OC)cc2; CCC(=O)N1CCC[C@H]1c2ccc(cc2)O
    C    		 1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
    224
    06E    		 0 C16 H17 Br N4 O3 S InChI=1S/C16H17BrN4O3S/c1
    7-9-6-10-13(19-7-9)14-15(
    25-10)16(24)21-11(20-14)8
    -18-5-3-1-2-4-12(22)23/h6
    -7,18H,1-5,8H2,(H,22,23)(
    H,20,21,24);
    SJECIJXSSTYSID-UHFFFAOYSA-N    		 c1c(cnc2c1sc3c2N=C(NC3=O)CNCCCCCC(=O)O)B
    r; OC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C
    (=O)N1    		 6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid
    225
    06F
    CHEMBL5178950
    ZINC000098207769    		 1 C32 H35 N5 O2 InChI=1S/C32H35N5O2/c1-21
    -12-15-26(16-13-21)37-30(
    20-29(36-37)32(2,3)4)35-3
    1(39)34-24-10-7-9-23(19-2
    4)33-25-14-17-27-22(18-25
    )8-5-6-11-28(27)38/h7,9-1
    0,12-20,33H,5-6,8,11H2,1-
    4H3,(H2,34,35,39);
    ZPGBLWCHXWTWDI-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccc5
    C(=O)CCCCc5c4)c3)C(C)(C)C; Cc1ccc(cc1)n2
    c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccc
    5c(c4)CCCCC5=O; O=C5c1c(cc(cc1)Nc2cccc(c
    2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CC
    CC5    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea
    226
    06G    		 2 C6 H15 O15 P3 InChI=1S/C6H15O15P3/c7-1-
    2(8)5(20-23(13,14)15)6(21
    -24(16,17)18)3(9)4(1)19-2
    2(10,11)12/h1-9H,(H2,10,1
    1,12)(H2,13,14,15)(H2,16,
    17,18)/t1-,2+,3-,4+,5+,6+
    /m0/s1;
    MMWCIQZXVOZEGG-LKKUUOETSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[P](O)(O)=O)[C@H
    ](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O
    )=O; C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)
    O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](O[P]
    (O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O
    [P](O)(O)=O; [C@@H]1([C@H]([C@H]([C@@H](
    [C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(
    =O)(O)O)O)O    		 D-myo-inositol 1,4,6-trisphosphate;
    [(1R,2R,3S,4R,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
    227
    06H
    CHEMBL1738704
    ZINC000066156800    		 1 C25 H32 N4 O3 InChI=1S/C25H32N4O3/c1-14
    -19-7-6-10-28(5)24(32)15(
    2)27-18-11-16(8-9-17(18)2
    3(26)31)29(19)20-12-25(3,
    4)13-21(30)22(14)20/h8-9,
    11,15,27H,6-7,10,12-13H2,
    1-5H3,(H2,26,31)/t15-/m0/
    s1;
    QPCQIBFESZKAHD-HNNXBMFYSA-N    		 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N
    [C@H](C(=O)N(CCC2)C)C)C(=O)N; Cc1c2n(c3c
    1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(C(=O)N(C
    CC2)C)C)C(=O)N; C[C@@H]1Nc2cc(ccc2C(N)=O
    )n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34
    ; C[CH]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O
    )c(C)c4C(=O)CC(C)(C)Cc34    		 (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
    228
    06I
    CHEMBL4863809    		 1 C25 H18 Cl N5 O4 S InChI=1S/C25H18ClN5O4S/c1
    -14-22(29-13-36-14)12-35-
    19-6-15(5-17(26)8-19)20-7
    -16(21-10-28-25(34)30-23(
    21)32)11-31(24(20)33)18-3
    -2-4-27-9-18/h2-11,13H,12
    H2,1H3,(H2,28,30,32,34);
    RJHJFSODWKKAIP-UHFFFAOYSA-N    		 Cc1c(ncs1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O
    )c4cccnc4)C5=CNC(=O)NC5=O; Cc1scnc1COc2c
    c(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CN
    C(=O)NC5=O; O=C1NC=C(C(=O)N1)C=1C=C(C(=O
    )N(C=1)c1cccnc1)c1cc(cc(Cl)c1)OCc1ncsc1C    		 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
    229
    06J
    CHEMBL1738705
    ZINC000066156802    		 1 C26 H34 N4 O2 InChI=1S/C26H34N4O2/c1-16
    -21-7-5-11-29-10-4-6-18(2
    9)15-28-20-12-17(8-9-19(2
    0)25(27)32)30(21)22-13-26
    (2,3)14-23(31)24(16)22/h8
    -9,12,18,28H,4-7,10-11,13
    -15H2,1-3H3,(H2,27,32)/t1
    8-/m1/s1;
    WQTXERXALASGRT-GOSISDBHSA-N    		 Cc1c2CCCN3CCC[C@@H]3CNc4cc(ccc4C(N)=O)n2
    c5CC(C)(C)CC(=O)c15; Cc1c2n(c3c1C(=O)CC(
    C3)(C)C)-c4ccc(c(c4)NCC5CCCN5CCC2)C(=O)N
    ; Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4
    )NC[C@H]5CCCN5CCC2)C(=O)N; Cc1c2CCCN3CCC
    [CH]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O
    )c15    		 (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide
    230
    06K
    CHEMBL1256006
    ZINC000013516915    		 12 C5 H2 Cl2 N4 InChI=1S/C5H2Cl2N4/c6-3-2
    -4(9-1-8-2)11-5(7)10-3/h1
    H,(H,8,9,10,11);
    RMFWVOLULURGJI-UHFFFAOYSA-N    		 Clc1nc(Cl)c2[nH]cnc2n1; c1[nH]c2c(n1)nc(
    nc2Cl)Cl    		 2,6-bis(chloranyl)-7H-purine;
    2,6-dichloropurine
    231
    06L
    CHEMBL269277
    DB12480
    ZINC000004097714    		 1 C30 H48 O3 InChI=1S/C30H48O3/c1-18(2
    )19-10-15-30(25(32)33)17-
    16-28(6)20(24(19)30)8-9-2
    2-27(5)13-12-23(31)26(3,4
    )21(27)11-14-29(22,28)7/h
    19-24,31H,1,8-17H2,2-7H3,
    (H,32,33)/t19-,20+,21-,22
    +,23-,24+,27-,28+,29+,30-
    /m0/s1;
    QGJZLNKBHJESQX-FZFNOLFKSA-N    		 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(
    CC2)C)C)(C)C)O)C)C(=O)O; CC(=C)[C@@H]1CC
    [C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H
    ](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O
    )C)C(=O)O; CC(=C)[CH]1CC[C]2(CC[C]3(C)[C
    H](CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC
    [C]34C)[CH]12)C(O)=O; CC(=C)[C@@H]1CC[C@
    @]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC
    [C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1
    2)C(O)=O    		 Betulinic acid
    232
    06M    		 1 C26 H25 N7 O2 S InChI=1S/C26H25N7O2S/c1-3
    -4-13-33-15-19(16-5-10-28
    -22(16)25(33)34)20-14-21(
    26(8-9-26)36(2,27)35)32-2
    4(31-20)18-7-12-30-23-17(
    18)6-11-29-23/h3,5-7,10-1
    2,14-15,27-28H,1,4,8-9,13
    H2,2H3,(H,29,30)/t36-/m1/
    s1;
    NMVFVIXUIFRHAI-PSXMRANNSA-N    		 C[S@@](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[
    nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56; C
    S(=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4c3cc[n
    H]4)C5=CN(C(=O)c6c5cc[nH]6)CCC=C; CS(=N)
    (=O)C1(CC1)c1cc(nc(n1)c1ccnc2[NH]ccc21)C
    1=CN(CCC=C)C(=O)c2[NH]ccc12; C[S](=N)(=O
    )C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=C
    N(CCC=C)C(=O)c6[nH]ccc56    		 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
    233
    06N    		 3 C13 H14 N4 O S InChI=1S/C13H14N4OS/c1-2-
    7-14-12-16-17-11(8-15-13(
    17)19-12)9-3-5-10(18)6-4-
    9/h3-6,8,18H,2,7H2,1H3,(H
    ,14,16);
    CEHVGUOOKBVMCH-UHFFFAOYSA-N    		 CCCNc1sc2ncc(n2n1)c3ccc(O)cc3; CCCNc1nn2
    c(cnc2s1)c3ccc(cc3)O    		 4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol
    234
    06O    		 1 C59 H109 O14 P InChI=1S/C59H109O14P/c1-4
    -7-10-13-16-19-22-25-26-2
    9-32-34-37-40-43-46-52(61
    )71-50(48-69-51(60)45-42-
    39-36-33-30-27-23-20-17-1
    4-11-8-5-2)49-70-74(67,68
    )73-59-57(66)55(64)54(63)
    56(65)58(59)72-53(62)47-4
    4-41-38-35-31-28-24-21-18
    -15-12-9-6-3/h19,22,25-26
    ,50,54-59,63-66H,4-18,20-
    21,23-24,27-49H2,1-3H3,(H
    ,67,68)/b22-19-,26-25-/t5
    0-,54+,55+,56-,57-,58-,59
    +/m1/s1;
    LFLYMSDVBHTFNN-ZDYRQTLBSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[
    C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC(
    =O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCC
    /C=C\C=C/CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[
    C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O
    )[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCC
    CCCCC)OC(=O)CCCCCCC\C=C/C=C\CCCCCC; CCCC
    CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C
    (C1OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)C
    CCCCCCC=CC=CCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[
    CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCCC)
    OC(=O)CCCCCCCC=CC=CCCCCCC    		 [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate
    235
    06P
    ZINC000095920602    		 1 C21 H27 N4 O2 InChI=1S/C21H26N4O2/c1-24
    -12-9-17(10-13-24)15-23-2
    0(26)19-8-5-11-25(19)21(2
    7)18(22)14-16-6-3-2-4-7-1
    6/h2-4,6-7,9-10,12-13,18-
    19H,5,8,11,14-15,22H2,1H3
    /p+1/t18-,19+/m1/s1;
    XPNLMZJVXKGMFM-MOPGFXCFSA-O    		 C[n+]1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)C
    c3ccccc3)cc1; C[n+]1ccc(CNC(=O)[C@@H]2CC
    CN2C(=O)[C@H](N)Cc3ccccc3)cc1; O=C(NCc1c
    c[n+](cc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3;
    C[n+]1ccc(cc1)CNC(=O)C2CCCN2C(=O)C(Cc3c
    cccc3)N; C[n+]1ccc(cc1)CNC(=O)[C@@H]2CCC
    N2C(=O)[C@@H](Cc3ccccc3)N    		 D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide
    236
    06Q    		 2 C34 H35 F N4 O6 InChI=1S/C34H35FN4O6/c35-
    25-14-12-21(13-15-25)17-2
    7(39-33(43)29-19-23-9-4-5
    -11-28(23)45-29)32(42)38-
    26(18-24-10-6-16-36-31(24
    )41)30(40)34(44)37-20-22-
    7-2-1-3-8-22/h1-5,7-9,11-
    15,19,24,26-27,30,40H,6,1
    0,16-18,20H2,(H,36,41)(H,
    37,44)(H,38,42)(H,39,43)/
    t24-,26-,27-,30-/m0/s1;
    RXCWWLZLSPDOKP-LRVPPHGTSA-N    		 O[C@@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@
    H](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O
    )NCc5ccccc5; c1ccc(cc1)CNC(=O)C(C(CC2CCC
    NC2=O)NC(=O)C(Cc3ccc(cc3)F)NC(=O)c4cc5cc
    ccc5o4)O; O[CH]([CH](C[CH]1CCCNC1=O)NC(=
    O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)
    C(=O)NCc5ccccc5; c1ccc(cc1)CNC(=O)[C@H](
    [C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc3cc
    c(cc3)F)NC(=O)c4cc5ccccc5o4)O    		 N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
    237
    06R
    CHEMBL2419892    		 2 C15 H9 F3 N2 O InChI=1S/C15H9F3N2O/c16-1
    5(17,18)10-7-5-9(6-8-10)1
    3-19-12-4-2-1-3-11(12)14(
    21)20-13/h1-8H,(H,19,20,2
    1);
    LSKQRMBPLLMJRR-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F)
    F; FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2    		 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
    238
    06S    		 4 C19 H26 N7 O16 P3 S3 InChI=1S/C19H26N7O16P3S3/
    c20-18-23-14-9(15(30)24-1
    8)21-5-26(14)17-10(28)12(
    41-44(34,35)47)7(40-17)4-
    38-45(36,48)42-13-6(3-37-
    43(32,33)46)39-16(11(13)2
    9)25-2-1-8(27)22-19(25)31
    /h1-2,5-7,10-13,16-17,28-
    29H,3-4H2,(H,36,48)(H,22,
    27,31)(H2,32,33,46)(H2,34
    ,35,47)(H3,20,23,24,30)/t
    6-,7-,10-,11-,12-,13-,16-
    ,17-,45+/m1/s1;
    PRHQISJBVGJFKN-VXGQQCRQSA-N    		 NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](S)(=O)O
    [CH]4[CH](O)[CH](O[CH]4CO[P](O)(S)=O)N5C
    =CC(=O)NC5=O)[CH](O[P](O)(S)=O)[CH]3O)c2
    N1; NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P@@
    ](S)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4C
    O[P](O)(S)=O)N5C=CC(=O)NC5=O)[C@@H](O[P]
    (O)(S)=O)[C@H]3O)c2N1; c1nc2c(n1C3C(C(C(
    O3)COP(=O)(OC4C(OC(C4O)N5C=CC(=O)NC5=O)C
    OP(=O)(O)S)S)OP(=O)(O)S)O)NC(=NC2=O)N; c
    1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[
    P@@](=O)(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N
    5C=CC(=O)NC5=O)COP(=O)(O)S)S)OP(=O)(O)S)
    O)NC(=NC2=O)N; O=P(O)(S)OC1C(O)C(OC1COP(
    =O)(S)OC3C(OC(N2C(=O)NC(=O)C=C2)C3O)COP(
    =O)(O)S)n4c5NC(=NC(=O)c5nc4)N    		 O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate
    239
    06T
    CHEMBL1807804
    ZINC000072177167    		 1 C28 H39 N5 O3 InChI=1S/C28H39N5O3/c1-15
    -14-32(27(36)17(3)29)10-9
    -22-16(2)25-23(12-28(5,6)
    13-24(25)34)33(22)19-7-8-
    20(26(30)35)21(11-19)31-1
    8(15)4/h7-8,11,15,17-18,3
    1H,9-10,12-14,29H2,1-6H3,
    (H2,30,35)/t15-,17+,18+/m
    1/s1;
    JSSUIPOIXFFFQU-NJAFHUGGSA-N    		 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N
    [C@H]([C@@H](CN(CC2)C(=O)[C@H](C)N)C)C)C
    (=O)N; C[C@H](N)C(=O)N1CCc2n(c3CC(C)(C)C
    C(=O)c3c2C)c4ccc(C(N)=O)c(N[C@@H](C)[C@H
    ](C)C1)c4; O=C2c1c(c3n(c1CC(C)(C)C2)c4cc
    c(c(NC(C(C)CN(C(=O)C(N)C)CC3)C)c4)C(=O)N
    )C; Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(
    c4)NC(C(CN(CC2)C(=O)C(C)N)C)C)C(=O)N; C[
    CH](N)C(=O)N1CCc2n(c3CC(C)(C)CC(=O)c3c2C
    )c4ccc(C(N)=O)c(N[CH](C)[CH](C)C1)c4    		 (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide
    240
    06U
    CHEMBL4483572
    ZINC000095589199    		 15 C22 H23 N5 O InChI=1S/C22H23N5O/c1-4-2
    0-19(21(23)27-22(24)26-20
    )6-5-14(2)16-11-17(13-18(
    12-16)28-3)15-7-9-25-10-8
    -15/h7-14H,4H2,1-3H3,(H4,
    23,24,26,27)/t14-/m0/s1;
    KEPLBUUTAQCZOE-AWEZNQCLSA-N    		 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)
    c3ccncc3; CCc1c(c(nc(n1)N)N)C#C[C@H](C)c
    2cc(cc(c2)OC)c3ccncc3; CCc1nc(N)nc(N)c1C
    #C[C@H](C)c2cc(OC)cc(c2)c3ccncc3; CCc1c(
    c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccncc
    3; n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c
    (nc3N)N)CC    		 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    241
    06V
    ZINC000095589465    		 2 C21 H27 N5 O2 InChI=1S/C21H27N5O2/c1-4-
    19-18(20(22)25-21(23)24-1
    9)6-5-14(2)15-11-16(13-17
    (12-15)27-3)26-7-9-28-10-
    8-26/h11-14H,4,7-10H2,1-3
    H3,(H4,22,23,24,25)/t14-/
    m0/s1;
    DNZHKQMESCYJCG-AWEZNQCLSA-N    		 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2
    )N3CCOCC3; CCc1nc(N)nc(N)c1C#C[CH](C)c2c
    c(OC)cc(c2)N3CCOCC3; CCc1c(c(nc(n1)N)N)C
    #CC(C)c2cc(cc(c2)OC)N3CCOCC3; CCc1c(c(nc
    (n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)N3CCOCC
    3; n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c
    (nc3N)N)CC    		 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    242
    06W
    CHEMBL5284400
    ZINC000095589198    		 3 C22 H23 N5 O InChI=1S/C22H23N5O/c1-4-2
    0-19(21(23)27-22(24)26-20
    )6-5-14(2)16-11-17(13-18(
    12-16)28-3)15-7-9-25-10-8
    -15/h7-14H,4H2,1-3H3,(H4,
    23,24,26,27)/t14-/m1/s1;
    KEPLBUUTAQCZOE-CQSZACIVSA-N    		 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)
    c3ccncc3; CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(
    cc(c2)OC)c3ccncc3; CCc1nc(N)nc(N)c1C#C[C
    @@H](C)c2cc(OC)cc(c2)c3ccncc3; CCc1c(c(n
    c(n1)N)N)C#C[C@@H](C)c2cc(cc(c2)OC)c3ccn
    cc3; n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C
    )c(nc3N)N)CC    		 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    243
    06X
    ZINC000100001965    		 6 C20 H25 Cl N2 O5 InChI=1S/C20H25ClN2O5/c1-
    4-28-20(25)18-15(11-27-10
    -9-22)23-12(2)16(19(24)26
    -3)17(18)13-7-5-6-8-14(13
    )21/h5-8,17,23H,4,9-11,22
    H2,1-3H3/t17-/m1/s1;
    HTIQEAQVCYTUBX-QGZVFWFLSA-N    		 CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)
    C)COCCN; CCOC(=O)C1=C(COCCN)NC(=C([C@H]1
    c2ccccc2Cl)C(=O)OC)C; CCOC(=O)C1=C(COCCN
    )NC(=C([CH]1c2ccccc2Cl)C(=O)OC)C    		 Amlodipine;
    O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
    244
    06Y
    CHEMBL173521
    ZINC000000331715    		 1 C8 H8 O3 InChI=1S/C8H8O3/c9-8(10)6
    -11-7-4-2-1-3-5-7/h1-5H,6
    H2,(H,9,10);
    LCPDWSOZIOUXRV-UHFFFAOYSA-N    		 OC(=O)COc1ccccc1; O=C(O)COc1ccccc1; c1cc
    c(cc1)OCC(=O)O    		 2-phenoxyethanoic acid
    245
    06Z
    CHEMBL2377846
    ZINC000001423554    		 1 C16 H12 F N3 O S InChI=1S/C16H12FN3OS/c17-
    11-7-4-8-12(9-11)19-16-20
    -15(18)14(22-16)13(21)10-
    5-2-1-3-6-10/h1-9H,18H2,(
    H,19,20);
    CGDCHWZCEONCMK-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2c(nc(s2)Nc3cccc(c3)F)N;
    Nc1nc(Nc2cccc(F)c2)sc1C(=O)c3ccccc3; Fc
    3cc(Nc1nc(c(s1)C(=O)c2ccccc2)N)ccc3    		 {4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
    246
    070
    ZINC000098207770    		 0 C18 H21 N O2 InChI=1S/C18H21NO2/c19-15
    (11-13-7-3-1-4-8-13)17(20
    )18-16(21-18)12-14-9-5-2-
    6-10-14/h1-10,15-18,20H,1
    1-12,19H2/t15-,16+,17+,18
    -/m0/s1;
    CLMSVPLZZGIKTP-MLHJIOFPSA-N    		 c1ccc(cc1)C[C@@H]2[C@H](O2)[C@@H]([C@H](
    Cc3ccccc3)N)O; OC(C2OC2Cc1ccccc1)C(N)Cc3
    ccccc3; N[CH](Cc1ccccc1)[CH](O)[CH]2O[CH
    ]2Cc3ccccc3; N[C@@H](Cc1ccccc1)[C@@H](O)
    [C@H]2O[C@@H]2Cc3ccccc3; c1ccc(cc1)CC2C(
    O2)C(C(Cc3ccccc3)N)O    		 (1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol
    247
    071
    CHEMBL1094408
    ZINC000049113058    		 1 C23 H28 N8 O2 InChI=1S/C23H28N8O2/c1-29
    -8-10-31(11-9-29)15-5-7-1
    8(33-3)17(12-15)26-23-25-
    13-14-4-6-16-20(22(24)32)
    28-30(2)21(16)19(14)27-23
    /h5,7,12-13H,4,6,8-11H2,1
    -3H3,(H2,24,32)(H,25,26,2
    7);
    SWTRIZHCIUWGAU-UHFFFAOYSA-N    		 O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C)
    CC4)ccc5OC)C)N; Cn1c-2c(c(n1)C(=O)N)CCc3
    c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C; COc1c
    cc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5
    CCN(C)CC5    		 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
    248
    072
    ZINC000014113867    		 4 C37 H46 N2 O4 S InChI=1S/C37H46N2O4S/c1-2
    -3-4-5-12-20-35-39(25-14-
    13-15-29-21-23-32(24-22-2
    9)37(42)43)36(41)33(44-35
    )26-34(40)38(27-30-16-8-6
    -9-17-30)28-31-18-10-7-11
    -19-31/h6-11,16-19,21-24,
    33,35H,2-5,12-15,20,25-28
    H2,1H3,(H,42,43)/t33-,35-
    /m0/s1;
    GHJJBEKMPCOSRH-LRHLLKFHSA-N    		 CCCCCCCC1N(C(=O)C(S1)CC(=O)N(Cc2ccccc2)C
    c3ccccc3)CCCCc4ccc(cc4)C(=O)O; O=C(O)c1c
    cc(cc1)CCCCN2C(=O)C(SC2CCCCCCC)CC(=O)N(C
    c3ccccc3)Cc4ccccc4; CCCCCCC[C@H]1N(C(=O)
    [C@@H](S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CC
    CCc4ccc(cc4)C(=O)O; CCCCCCC[CH]1S[CH](CC
    (=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4c
    cc(cc4)C(O)=O; CCCCCCC[C@@H]1S[C@@H](CC(
    =O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4cc
    c(cc4)C(O)=O    		 (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE;
    THIAZOLIDINONE;
    GW0072
    249
    073
    ZINC000014953982    		 8 C32 H28 F2 N3 O5 P InChI=1S/C32H28F2N3O5P/c1
    -42-30(38)25-15-19-26(20-
    16-25)31(21-7-10-23-8-3-2
    -4-9-23,37-29-12-6-5-11-2
    8(29)35-36-37)22-24-13-17
    -27(18-14-24)32(33,34)43(
    39,40)41/h2-20H,21-22H2,1
    H3,(H2,39,40,41)/b10-7+/t
    31-/m1/s1;
    GWWTUJWRRCTCSI-AOCUTKQBSA-N    		 FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4
    nnc3ccccc34)C\C=C\c5ccccc5)P(=O)(O)O; CO
    C(=O)c1ccc(cc1)[C](CC=Cc2ccccc2)(Cc3ccc(
    cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45; CO
    C(=O)c1ccc(cc1)C(CC=Cc2ccccc2)(Cc3ccc(cc
    3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4; COC(=O
    )c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc(
    cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4; COC(
    =O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3cc
    c(cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45    		 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
    250
    074
    DB02855
    ZINC000015894720    		 5 C18 H31 N3 O6 InChI=1S/C18H31N3O6/c1-4-
    8-19-16(24)13(22)10-14(23
    )20-15(11(3)5-2)17(25)21-
    9-6-7-12(21)18(26)27/h11-
    13,15,22H,4-10H2,1-3H3,(H
    ,19,24)(H,20,23)(H,26,27)
    /t11-,12-,13-,15-/m0/s1;
    UDNIFTKCMDIXFC-ABHRYQDASA-N    		 CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(
    =O)N1CCC[CH]1C(O)=O; O=C(N1C(C(=O)O)CCC1
    )C(NC(=O)CC(O)C(=O)NCCC)C(C)CC; CCCNC(=O
    )C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)O;
    CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](
    C)CC)C(=O)N1CCC[C@H]1C(O)=O; CCCNC(=O)[C
    @H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC
    [C@H]1C(=O)O)O    		 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE;
    CA-074;
    [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE]
    251
    075
    ZINC000096933695    		 2 C40 H45 N5 O9 S2 InChI=1S/C40H45N5O9S2/c1-
    40(2)36(38(50)44-34-28-14
    -8-7-12-25(28)19-31(34)46
    )45(23-55-40)39(51)35(48)
    29(18-24-10-5-4-6-11-24)4
    3-37(49)30(22-56(3,52)53)
    42-33(47)21-54-32-15-9-13
    -26-20-41-17-16-27(26)32/
    h4-17,20,29-31,34-36,46,4
    8H,18-19,21-23H2,1-3H3,(H
    ,42,47)(H,43,49)(H,44,50)
    /t29-,30-,31+,34-,35-,36+
    /m0/s1;
    GNSJNHNIJIEWNZ-SHJYOGRKSA-N    		 O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O
    )C(NC(=O)COc4c3ccncc3ccc4)CS(=O)(=O)C)Cc
    5ccccc5)CSC6(C)C; CC1([C@H](N(CS1)C(=O)[
    C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CS(=O)(
    =O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)N[C@H
    ]5c6ccccc6C[C@H]5O)C; CC1(C)SCN([CH]1C(=
    O)N[CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[C
    H](Cc4ccccc4)NC(=O)[CH](C[S](C)(=O)=O)NC
    (=O)COc5cccc6cnccc56; CC1(C)SCN([C@@H]1C
    (=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@
    H](O)[C@H](Cc4ccccc4)NC(=O)[C@H](C[S](C)
    (=O)=O)NC(=O)COc5cccc6cnccc56; CC1(C(N(C
    S1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CS(=O)(=O)
    C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccc
    cc6CC5O)C    		 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10075
    252
    076
    ZINC000098207771    		 2 C31 H36 N2 O5 InChI=1S/C31H36N2O5/c1-21
    (2)28(33-27(34)20-37-24-1
    6-10-5-11-17-24)31(36)32-
    25(18-22-12-6-3-7-13-22)2
    9(35)30-26(38-30)19-23-14
    -8-4-9-15-23/h3-17,21,25-
    26,28-30,35H,18-20H2,1-2H
    3,(H,32,36)(H,33,34)/t25-
    ,26+,28-,29+,30-/m0/s1;
    ZYLARFCKPNSSDA-OUFDATPMSA-N    		 CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc
    2ccccc2)[CH](O)[CH]3O[CH]3Cc4ccccc4; O=C
    (NC(C(=O)NC(C(O)C2OC2Cc1ccccc1)Cc3ccccc3
    )C(C)C)COc4ccccc4; CC(C)[C@H](NC(=O)COc1
    ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[
    C@H]3O[C@@H]3Cc4ccccc4; CC(C)[C@@H](C(=O
    )N[C@@H](Cc1ccccc1)[C@H]([C@@H]2[C@H](O2
    )Cc3ccccc3)O)NC(=O)COc4ccccc4; CC(C)C(C(
    =O)NC(Cc1ccccc1)C(C2C(O2)Cc3ccccc3)O)NC(
    =O)COc4ccccc4    		 (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
    253
    077
    ZINC000045285503    		 2 C17 H18 O3 InChI=1S/C17H18O3/c18-16(
    12-17(19)20)11-8-13-6-9-1
    5(10-7-13)14-4-2-1-3-5-14
    /h1-7,9-10,16,18H,8,11-12
    H2,(H,19,20)/t16-/m0/s1;
    ILGSIIFHQGOKKV-INIZCTEOSA-N    		 O[C@@H](CCc1ccc(cc1)c2ccccc2)CC(O)=O; c1
    ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O; O=C(O)C
    C(O)CCc1ccc(cc1)c2ccccc2; c1ccc(cc1)c2cc
    c(cc2)CC[C@@H](CC(=O)O)O; O[CH](CCc1ccc(
    cc1)c2ccccc2)CC(O)=O    		 (3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
    254
    078
    ZINC000098207772    		 0 C18 H24 N2 O2 InChI=1S/C18H24N2O2/c19-1
    5(11-13-7-3-1-4-8-13)18(2
    2)17(20)16(21)12-14-9-5-2
    -6-10-14/h1-10,15-18,21-2
    2H,11-12,19-20H2/t15-,16+
    ,17+,18+/m0/s1;
    FMWGQMVNSHZGIZ-BSDSXHPESA-N    		 N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](N)[C@H]
    (O)Cc2ccccc2; OC(Cc1ccccc1)C(N)C(O)C(N)C
    c2ccccc2; c1ccc(cc1)CC(C(C(C(Cc2ccccc2)O
    )N)O)N; c1ccc(cc1)C[C@@H]([C@H]([C@@H]([
    C@@H](Cc2ccccc2)O)N)O)N; N[CH](Cc1ccccc1
    )[CH](O)[CH](N)[CH](O)Cc2ccccc2    		 (2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-diol
    255
    079
    ZINC000098207773    		 6 C31 H39 N3 O5 InChI=1S/C31H39N3O5/c1-21
    (2)29(34-27(36)20-39-24-1
    6-10-5-11-17-24)31(38)33-
    25(18-22-12-6-3-7-13-22)3
    0(37)28(32)26(35)19-23-14
    -8-4-9-15-23/h3-17,21,25-
    26,28-30,35,37H,18-20,32H
    2,1-2H3,(H,33,38)(H,34,36
    )/t25-,26+,28+,29-,30+/m0
    /s1;
    ASWZRLFSSZUWDR-UZMSACSVSA-N    		 CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc
    2ccccc2)[CH](O)[CH](N)[CH](O)Cc3ccccc3;
    CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H]
    (Cc2ccccc2)[C@@H](O)[C@H](N)[C@H](O)Cc3c
    cccc3; O=C(NC(Cc1ccccc1)C(O)C(N)C(O)Cc2c
    cccc2)C(NC(=O)COc3ccccc3)C(C)C; CC(C)C(C
    (=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)O)N)O)N
    C(=O)COc3ccccc3; CC(C)[C@@H](C(=O)N[C@@H
    ](Cc1ccccc1)[C@H]([C@@H]([C@@H](Cc2ccccc
    2)O)N)O)NC(=O)COc3ccccc3    		 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
    256
    07B
    ZINC000098207774    		 0 C10 H16 O6 InChI=1S/C10H16O6/c1-15-9
    (13)5-3-7(11)8(12)4-6(5)1
    0(14)16-2/h5-8,11-12H,3-4
    H2,1-2H3/t5-,6-,7-,8-/m0/
    s1;
    ICVNZKRWDVXSLF-XAMCCFCMSA-N    		 COC(=O)[C@H]1C[C@H](O)[C@@H](O)C[C@@H]1C
    (=O)OC; COC(=O)C1CC(C(CC1C(=O)OC)O)O; CO
    C(=O)[C@H]1C[C@@H]([C@H](C[C@@H]1C(=O)OC
    )O)O; COC(=O)[CH]1C[CH](O)[CH](O)C[CH]1C
    (=O)OC; O=C(OC)C1CC(O)C(O)CC1C(=O)OC    		 dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate
    257
    07C
    CHEMBL5183366    		 1 C12 H8 N4 O2 S InChI=1S/C12H8N4O2S/c1-19
    -12-14-6-8-4-7-5-13-3-2-9
    (7)11(16(17)18)10(8)15-12
    /h2-6H,1H3;
    FAEYQDREFVLABR-UHFFFAOYSA-N    		 CSc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O; CS
    c1ncc2cc3cnccc3c(c2n1)[N+](=O)[O-]    		 2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline
    258
    07D    		 169 C55 H64 Mg N4 O6 InChI=1S/C55H65N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h17,19,21,25,27-29,51
    H,13-16,18,20,22-24,26H2,
    1-12H3,(H-,56,57,58,59,60
    ,62);/q-1;+2/p-1/b31-19+,
    32-21+,33-25+,41-29-,42-2
    7-,43-27-,44-28-,45-28-,4
    6-29-,52-50-;/t51-;/m1./s
    1;
    ZBSZXIUSELHDGQ-POZHEDQMSA-M    		 CCc1c(C)c2C=C3N=C(C=C4[N]5[Mg]n2c1C=C6N=
    C7C(=C5C(=C4C)CCC(=O)OCC=C(C)CCC=C(C)CCC
    =C(C)CCC=C(C)C)[CH](C(=O)OC)C(=O)C7=C6C)
    C(=C3C(C)=O)C; CCc1c(C)c2C=C3N=C(C=C4[N@
    ]5[Mg]n2c1C=C6N=C7C(=C5C(=C4C)CCC(=O)OC\
    C=C(/C)CC\C=C(C)\CC/C=C(C)/CCC=C(C)C)[C@
    @H](C(=O)OC)C(=O)C7=C6C)C(=C3C(C)=O)C; C
    Cc1c(c2n3c1C=C4C(=C5C(=O)[C@@H](C6=C7C(=
    C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(
    =C9C)C(=O)C)C)CCC(=O)OC/C=C(\C)/CC/C=C(\
    C)/CC/C=C(\C)/CCC=C(C)C)C(=O)OC)C)C; CCc
    1c(c2n3c1C=C4C(=C5C(=O)C(C6=C7C(=C(C8=CC
    9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)C(
    =O)C)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CC
    C=C(C)C)C(=O)OC)C)C    		 Trans-Geranyl BACTERIOCHLOROPHYLL A
    259
    07E    		 1 C9 H18 O6 InChI=1S/C9H18O6/c1-5(10)
    2-3-14-9-8(13)7(12)6(11)4
    -15-9/h5-13H,2-4H2,1H3/t5
    -,6+,7-,8+,9+/m0/s1;
    KAKVKOIRYXYSBS-KVEIKIFDSA-N    		 O(CCC(O)C)C1OCC(O)C(O)C1O; C[CH](O)CCO[C
    H]1OC[CH](O)[CH](O)[CH]1O; C[C@@H](CCO[C
    @H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O; C[C
    @H](O)CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]
    1O; CC(CCOC1C(C(C(CO1)O)O)O)O    		 (3S)-3-hydroxybutyl beta-D-xylopyranoside;
    (3S)-3-hydroxybutyl beta-D-xyloside;
    (3S)-3-hydroxybutyl D-xyloside;
    (3S)-3-hydroxybutyl xyloside
    260
    07F
    CHEMBL4866041    		 1 C26 H23 F N2 O2 InChI=1S/C26H23FN2O2/c1-1
    8-22(17-20-11-6-3-7-12-20
    )26(31)29(16-15-19-9-4-2-
    5-10-19)25(28-18)21-13-8-
    14-23(27)24(21)30/h2-14,3
    0H,15-17H2,1H3;
    BFDADFMMNADXMI-UHFFFAOYSA-N    		 CC1=C(Cc2ccccc2)C(=O)N(CCc3ccccc3)C(=N1)
    c4cccc(F)c4O; CC1=C(C(=O)N(C(=N1)c2cccc(
    c2O)F)CCc3ccccc3)Cc4ccccc4; Fc1cccc(C2=N
    C(C)=C(Cc3ccccc3)C(=O)N2CCc2ccccc2)c1O    		 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one
    261
    07G    		 1 C23 H22 Cl F2 N3 O4 InChI=1S/C23H22ClF2N3O4/c
    1-23(2,3)28-21(31)20(29(1
    1-30)10-12-4-7-15(25)16(2
    6)8-12)18-14-6-5-13(24)9-
    17(14)27-19(18)22(32)33/h
    4-9,11,20,27H,10H2,1-3H3,
    (H,28,31)(H,32,33)/t20-/m
    0/s1;
    AGRQHAQMUFKJFC-FQEVSTJZSA-N    		 CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)
    Cl)N(Cc3ccc(c(c3)F)F)C=O; CC(C)(C)NC(=O)
    [C@@H](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3c
    c(Cl)ccc23)C(O)=O; CC(C)(C)NC(=O)[CH](N(
    Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc2
    3)C(O)=O; CC(C)(C)NC(=O)C(c1c2ccc(Cl)cc2
    [NH]c1C(=O)O)N(C=O)Cc1ccc(F)c(F)c1    		 3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
    262
    07H
    ZINC000095920908    		 5 C24 H24 N4 O2 InChI=1S/C24H24N4O2/c29-2
    4(21-6-3-5-19(15-21)22-8-
    9-25-26-22)28-12-10-27(11
    -13-28)16-18-14-20-4-1-2-
    7-23(20)30-17-18/h1-9,14-
    15H,10-13,16-17H2,(H,25,2
    6);
    WZSVVCINTGQIRF-UHFFFAOYSA-N    		 O=C(N1CCN(CC1)CC2=Cc3ccccc3OC2)c4cccc(c4
    )c5[nH]ncc5; c1ccc2c(c1)C=C(CO2)CN3CCN(C
    C3)C(=O)c4cccc(c4)c5ccn[nH]5    		 [4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazol-5-yl)phenyl]methanone
    263
    07I
    CHEMBL3326878
    ZINC000146774453    		 1 C26 H37 N O6 InChI=1S/C26H37NO6/c1-16(
    7-10-22-13-17(2)14-26(30)
    33-22)8-11-24-18(3)15-23(
    20(5)32-24)27-25(29)12-9-
    19(4)31-21(6)28/h7-10,12,
    14,18-20,22-24H,11,13,15H
    2,1-6H3,(H,27,29)/b10-7+,
    12-9-,16-8+/t18-,19-,20+,
    22+,23+,24-/m0/s1;
    CDYGVGCTHMNLJY-FLMQFJOVSA-N    		 C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C
    /[C@@H]2CC(=CC(=O)O2)C)C)NC(=O)/C=C\[C@H
    ](C)OC(=O)C; C[C@H]1C[C@@H](NC(=O)\C=C/[
    C@H](C)OC(C)=O)[C@@H](C)O[C@H]1C/C=C(C)/
    C=C/[C@@H]2CC(=CC(=O)O2)C; CC1CC(C(OC1CC
    =C(C)C=CC2CC(=CC(=O)O2)C)C)NC(=O)C=CC(C)
    OC(=O)C; C[CH]1C[CH](NC(=O)C=C[CH](C)OC(
    C)=O)[CH](C)O[CH]1CC=C(C)C=C[CH]2CC(=CC(
    =O)O2)C    		 Spliceostatin E (form I);
    [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate;
    [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;
    90123658
    264
    07J
    CHEMBL1852688
    DB11886
    ZINC000072105034    		 2 C26 H31 Cl2 N7 O3 InChI=1S/C26H31Cl2N7O3/c1
    -5-34-10-12-35(13-11-34)1
    8-8-6-17(7-9-18)31-21-15-
    22(30-16-29-21)33(2)26(36
    )32-25-23(27)19(37-3)14-2
    0(38-4)24(25)28/h6-9,14-1
    6H,5,10-13H2,1-4H3,(H,32,
    36)(H,29,30,31);
    QADPYRIHXKWUSV-UHFFFAOYSA-N    		 Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)
    Nc4ccc(N3CCN(CC)CC3)cc4)C; CCN1CCN(CC1)c
    2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc
    (OC)c4Cl)cc2; CCN1CCN(CC1)c2ccc(cc2)Nc3c
    c(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea;
    BGJ398
    265
    07K
    ZINC000012462993    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-7-3-
    2-4-8-9(11)5-6-12-10(7)8/
    h2-6H,1H3,(H2,11,12);
    TVZPXEZTWRAIID-UHFFFAOYSA-N    		 n1ccc(c2cccc(c12)C)N; Cc1cccc2c1nccc2N;
    Cc1cccc2c(N)ccnc12    		 8-methylquinolin-4-amine
    266
    07L
    CHEMBL51628
    ZINC000000058111    		 5 C9 H6 O3 InChI=1S/C9H6O3/c10-7-3-1
    -6-2-4-9(11)12-8(6)5-7/h1
    -5,10H;
    ORHBXUUXSCNDEV-UHFFFAOYSA-N    		 c1cc2c(cc1O)OC(=O)C=C2; O=C2Oc1cc(O)ccc1
    C=C2; Oc1ccc2C=CC(=O)Oc2c1    		 7-hydroxy-2H-chromen-2-one;
    7-hydroxycoumarin
    267
    07M
    CHEMBL1911701
    ZINC000073140046    		 4 C16 H12 N4 O2 S InChI=1S/C16H12N4O2S/c17-
    6-12-11-3-5-22-8-13(11)16
    (20-15(12)21)23-9-10-2-1-
    4-19-14(10)7-18/h1-2,4H,3
    ,5,8-9H2,(H,20,21);
    RMZOHPFYZBRDJW-UHFFFAOYSA-N    		 c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC
    3; N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3;
    Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N    		 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
    268
    07N
    CHEMBL1923440
    ZINC000034642274    		 2 C15 H15 Cl2 F N4 O3 S InChI=1S/C15H15Cl2FN4O3S/
    c1-6-10(16)11(17)12(20-6)
    13(23)21-8-2-3-22(5-7(8)1
    8)15-19-4-9(26-15)14(24)2
    5/h4,7-8,20H,2-3,5H2,1H3,
    (H,21,23)(H,24,25)/t7-,8+
    /m0/s1;
    BGDGHNSKANYMHF-JGVFFNPUSA-N    		 Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2F)c3ncc(s3
    )C(=O)O)Cl)Cl; Cc1c(c(c([nH]1)C(=O)N[C@@
    H]2CCN(C[C@@H]2F)c3ncc(s3)C(=O)O)Cl)Cl;
    Cc1[nH]c(C(=O)N[CH]2CCN(C[CH]2F)c3sc(cn3
    )C(O)=O)c(Cl)c1Cl; Clc1c(Cl)c(nc1C(=O)NC
    3C(F)CN(c2ncc(s2)C(=O)O)CC3)C; Cc1[nH]c(
    C(=O)N[C@@H]2CCN(C[C@@H]2F)c3sc(cn3)C(O)
    =O)c(Cl)c1Cl    		 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
    269
    07O
    ZINC000098207775    		 0 C12 H15 N O3 S InChI=1S/C12H15NO3S/c1-8(
    9-5-3-2-4-6-9)12(16)17-7-
    10(13)11(14)15/h2-6,8,10H
    ,7,13H2,1H3,(H,14,15)/t8-
    ,10-/m0/s1;
    MKJXBQOLOVPPBW-WPRPVWTQSA-N    		 C[CH](C(=O)SC[CH](N)C(O)=O)c1ccccc1; O=C
    (O)C(N)CSC(=O)C(c1ccccc1)C; C[C@@H](c1cc
    ccc1)C(=O)SC[C@@H](C(=O)O)N; C[C@H](C(=O
    )SC[C@H](N)C(O)=O)c1ccccc1; CC(c1ccccc1)
    C(=O)SCC(C(=O)O)N    		 S-[(2S)-2-phenylpropanoyl]-L-cysteine
    270
    07P
    ZINC000096095292    		 4 C55 H107 N O8 InChI=1S/C55H107NO8/c1-3-
    5-7-9-11-13-14-15-16-17-1
    8-19-20-21-22-23-24-25-26
    -27-29-34-38-42-51(59)56-
    48(45-63-55-54(62)53(61)5
    2(60)50(44-57)64-55)49(58
    )41-37-33-30-32-36-40-47-
    43-46(47)39-35-31-28-12-1
    0-8-6-4-2/h46-50,52-55,57
    -58,60-62H,3-45H2,1-2H3,(
    H,56,59)/t46-,47-,48+,49-
    ,50-,52+,53+,54-,55+/m1/s
    1;
    BCHXWZQXEKOXKQ-IYKQKVLOSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C
    H]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)
    CCCCCCC[CH]2C[CH]2CCCCCCCCCC; CCCCCCCCCC
    CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO
    )O)O)O)C(CCCCCCCC2CC2CCCCCCCCCC)O; CCCCC
    CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]
    1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]
    (O)CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC; CCCC
    CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@
    H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)
    [C@@H](CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC)O
    ; O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCC
    CCC2CC2CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC
    CCC    		 N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide;
    SMC124
    271
    07Q
    CHEMBL3218282
    ZINC000095920566    		 4 C18 H18 N4 O2 S InChI=1S/C18H18N4O2S/c1-1
    2(14-4-3-5-15(10-14)24-2)
    20-17(23)22-18-21-16(11-2
    5-18)13-6-8-19-9-7-13/h3-
    12H,1-2H3,(H2,20,21,22,23
    )/t12-/m1/s1;
    PZUHTMLHMMXBQW-GFCCVEGCSA-N    		 C[C@H](c1cccc(c1)OC)NC(=O)Nc2nc(cs2)c3cc
    ncc3; COc1cccc(c1)[C@@H](C)NC(=O)Nc2scc(
    n2)c3ccncc3; COc1cccc(c1)[CH](C)NC(=O)Nc
    2scc(n2)c3ccncc3; CC(c1cccc(c1)OC)NC(=O)
    Nc2nc(cs2)c3ccncc3    		 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
    272
    07R
    CHEMBL3218011
    ZINC000072317687    		 2 C16 H14 N4 O2 S InChI=1S/C16H14N4O2S/c21-
    13-3-1-2-11(8-13)9-18-15(
    22)20-16-19-14(10-23-16)1
    2-4-6-17-7-5-12/h1-8,10,2
    1H,9H2,(H2,18,19,20,22);
    GDVRVPIXWXOKQO-UHFFFAOYSA-N    		 c1cc(cc(c1)O)CNC(=O)Nc2nc(cs2)c3ccncc3;
    Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1    		 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
    273
    07S
    CHEMBL2011328
    ZINC000084602340    		 1 C23 H27 N7 O2 S InChI=1S/C23H27N7O2S/c31-
    22(30-10-12-32-13-11-30)1
    7-28-6-8-29(9-7-28)19-3-5
    -25-21(14-19)27-23-26-16-
    20(33-23)18-2-1-4-24-15-1
    8/h1-5,14-16H,6-13,17H2,(
    H,25,26,27);
    QCBHCZCWZWNPGE-UHFFFAOYSA-N    		 c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4)
    CC(=O)N5CCOCC5; O=C(N1CCOCC1)CN5CCN(c2cc
    (ncc2)Nc3ncc(s3)c4cccnc4)CC5; O=C(CN1CCN
    (CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOC
    C5    		 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
    274
    07T
    ZINC000036382859    		 4 C17 H16 N4 O2 S2 InChI=1S/C17H16N4O2S2/c1-
    20-13-7-14(25(2)23)24-16(
    13)12-8-19-21(17(22)15(12
    )20)9-10-4-3-5-11(18)6-10
    /h3-8H,9,18H2,1-2H3/t25-/
    m1/s1;
    ZWKJWVSEDISQIS-RUZDIDTESA-N    		 Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)
    S(=O)C; Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C
    (=O)c13)[S](C)=O; Cn1c2cc(sc2c3C=NN(Cc4c
    ccc(N)c4)C(=O)c13)[S@@](C)=O; Cn1c2cc(sc
    2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)[S@](=O)C;
    O=C1N(N=Cc3c1n(c2cc(sc23)S(=O)C)C)Cc4cc
    cc(N)c4    		 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
    275
    07U
    CHEMBL2147538
    ZINC000043200690    		 1 C17 H19 N5 InChI=1S/C17H19N5/c1-17(2
    ,18)11-21-16-14-5-8-20-10
    -13(14)9-15(22-16)12-3-6-
    19-7-4-12/h3-10H,11,18H2,
    1-2H3,(H,21,22);
    WNDOFCPEDZYDPL-UHFFFAOYSA-N    		 n2cc1cc(nc(c1cc2)NCC(N)(C)C)c3ccncc3; CC
    (C)(CNc1c2ccncc2cc(n1)c3ccncc3)N; CC(C)(
    N)CNc1nc(cc2cnccc12)c3ccncc3    		 2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine
    276
    07V
    CHEMBL2229268
    ZINC000014588455    		 4 C10 H14 O InChI=1S/C10H14O/c1-7(2)9
    -5-4-8(3)10(11)6-9/h4,9H,
    1,5-6H2,2-3H3/t9-/m1/s1;
    ULDHMXUKGWMISQ-SECBINFHSA-N    		 CC(=C)[C@@H]1CC=C(C)C(=O)C1; CC1=CC[C@H]
    (CC1=O)C(=C)C; O=C1C(=CCC(C(=C)\C)C1)C;
    CC(=C)[CH]1CC=C(C)C(=O)C1; CC1=CCC(CC1=O
    )C(=C)C    		 (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one;
    R-carvone
    277
    07Y    		 1 C11 H13 N O7 InChI=1S/C11H13NO7/c13-5-
    8-9(14)10(15)11(19-8)18-7
    -3-1-6(2-4-7)12(16)17/h1-
    4,8-11,13-15H,5H2/t8-,9-,
    10+,11-/m0/s1;
    DUYYBTBDYZXISX-MMWGEVLESA-N    		 OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH
    ](O)[CH]1O; OC[C@@H]1O[C@H](Oc2ccc(cc2)[
    N+]([O-])=O)[C@H](O)[C@H]1O; c1cc(ccc1[N
    +](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H](O
    2)CO)O)O; c1cc(ccc1[N+](=O)[O-])OC2C(C(C
    (O2)CO)O)O    		 (2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
    278
    07Z
    CHEMBL2377828
    ZINC000095920776    		 1 C16 H12 N4 O3 S InChI=1S/C16H12N4O3S/c17-
    14-13(12(21)10-2-1-7-18-8
    -10)24-16(20-14)19-11-5-3
    -9(4-6-11)15(22)23/h1-8H,
    17H2,(H,19,20)(H,22,23);
    GCUAWHJDWUEGRV-UHFFFAOYSA-N    		 O=C(O)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)c
    c3; Nc1nc(Nc2ccc(cc2)C(O)=O)sc1C(=O)c3cc
    cnc3; c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc
    3)C(=O)O)N    		 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid
    279
    082
    CHEMBL1947144
    ZINC000035880684    		 2 C26 H20 N4 O6 InChI=1S/C26H20N4O6/c1-26
    (23(31)27-24(32)35-26)16-
    7-5-6-15(12-16)14-29-19-8
    -3-4-9-20(19)30(25(29)33)
    22-18-11-10-17(34-2)13-21
    (18)36-28-22/h3-13H,14H2,
    1-2H3,(H,27,31,32)/t26-/m
    1/s1;
    FOYKYLQAKICGEN-AREMUKBSSA-N    		 CC1(C(=O)NC(=O)O1)c2cccc(c2)CN3c4ccccc4N
    (C3=O)c5c6ccc(cc6on5)OC; O=C1NC(=O)OC1(c
    2cccc(c2)CN6c3ccccc3N(c5noc4cc(OC)ccc45)
    C6=O)C; COc1ccc2c(onc2N3C(=O)N(Cc4cccc(c
    4)[C]5(C)OC(=O)NC5=O)c6ccccc36)c1; COc1c
    cc2c(onc2N3C(=O)N(Cc4cccc(c4)[C@@]5(C)OC
    (=O)NC5=O)c6ccccc36)c1; C[C@]1(C(=O)NC(=
    O)O1)c2cccc(c2)CN3c4ccccc4N(C3=O)c5c6ccc
    (cc6on5)OC    		 (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione
    280
    083
    CHEMBL148401
    ZINC000027554789    		 12 C21 H18 N6 InChI=1S/C21H18N6/c1-13-1
    1-14(2)25-21(24-13)19(22)
    27-20-16-8-4-3-7-15(16)12
    -18(26-20)17-9-5-6-10-23-
    17/h3-12H,1-2H3,(H2,22,26
    ,27);
    YKSJLEVXPOMXPZ-UHFFFAOYSA-N    		 Cc1cc(nc(n1)C(=Nc2c3ccccc3cc(n2)c4ccccn4
    )N)C; Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc2
    3)c4ccccn4; n1c(cc(nc1C(=N/c4nc(c2ncccc2
    )cc3c4cccc3)/N)C)C; Cc1cc(nc(n1)/C(=N/c2
    c3ccccc3cc(n2)c4ccccn4)/N)C    		 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide
    281
    084
    CHEMBL305178
    DB01761
    ZINC000021289776    		 1 C28 H29 F3 N6 InChI=1S/C28H29F3N6/c1-18
    (19-7-4-3-5-8-19)34-27-33
    -16-13-23(35-27)25-24(21-
    9-6-10-22(17-21)28(29,30)
    31)36-26(37(25)2)20-11-14
    -32-15-12-20/h3-10,13,16-
    18,20,32H,11-12,14-15H2,1
    -2H3,(H,33,34,35)/t18-/m0
    /s1;
    QICPQLFMWYQJGX-SFHVURJKSA-N    		 FC(F)(F)c5cccc(c1nc(n(c1c2nc(ncc2)NC(c3c
    cccc3)C)C)C4CCNCC4)c5; C[CH](Nc1nccc(n1)
    c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c
    5ccccc5; CC(c1ccccc1)Nc2nccc(n2)c3c(nc(n
    3C)C4CCNCC4)c5cccc(c5)C(F)(F)F; C[C@H](N
    c1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)
    C4CCNCC4)c5ccccc5; C[C@@H](c1ccccc1)Nc2n
    ccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F
    )(F)F    		 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE
    282
    085
    CHEMBL440084
    ZINC000000603769    		 1 C22 H16 N4 O3 InChI=1S/C22H16N4O3/c23-2
    1(27)13-4-6-14(7-5-13)22-
    25-19(20(26-22)16-3-1-2-1
    0-24-16)15-8-9-17-18(11-1
    5)29-12-28-17/h1-11H,12H2
    ,(H2,23,27)(H,25,26);
    FHYUGAJXYORMHI-UHFFFAOYSA-N    		 O=C(N)c1ccc(cc1)c5nc(c2ncccc2)c(c3ccc4OC
    Oc4c3)n5; c1ccnc(c1)c2c([nH]c(n2)c3ccc(c
    c3)C(=O)N)c4ccc5c(c4)OCO5; NC(=O)c1ccc(c
    c1)c2[nH]c(c3ccc4OCOc4c3)c(n2)c5ccccn5    		 4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide;
    SB431542
    283
    087
    CHEMBL1923431
    ZINC000073170231    		 2 C17 H18 Cl3 N5 O2 InChI=1S/C17H18Cl3N5O2/c1
    -8-13(19)14(20)15(22-8)17
    (27)23-10-2-4-25(5-3-10)1
    2-7-9(16(21)26)6-11(18)24
    -12/h6-7,10,22H,2-5H2,1H3
    ,(H2,21,26)(H,23,27);
    DDZQOAWVENUEIU-UHFFFAOYSA-N    		 Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C
    (N)=O)c(Cl)c1Cl; Clc1c(Cl)c(nc1C(=O)NC3C
    CN(c2nc(Cl)cc(C(=O)N)c2)CC3)C; Cc1c(c(c(
    [nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(=O
    )N)Cl)Cl    		 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
    284
    088
    CHEMBL562086
    ZINC000039289726    		 1 C29 H24 Cl2 N2 O4 InChI=1S/C29H24Cl2N2O4/c1
    -17(2)28-22(27(32-37-28)2
    6-23(30)7-4-8-24(26)31)16
    -36-21-9-10-25-19(14-21)1
    1-12-33(25)15-18-5-3-6-20
    (13-18)29(34)35/h3-14,17H
    ,15-16H2,1-2H3,(H,34,35);
    FCSGTZIUJUNGAC-UHFFFAOYSA-N    		 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4c(
    c3)ccn4Cc5cccc(c5)C(=O)O; CC(C)c1onc(c1C
    Oc2ccc3n(Cc4cccc(c4)C(O)=O)ccc3c2)c5c(Cl
    )cccc5Cl; O=C(O)c1cc(ccc1)Cn5ccc4cc(OCc3
    c(onc3c2c(Cl)cccc2Cl)C(C)C)ccc45    		 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
    285
    08A
    CHEMBL4635041    		 2 C29 H30 N4 O3 InChI=1S/C29H30N4O3/c1-4-
    33-26-11-10-24(19(3)28(26
    )30-31-33)25(16-27(34)35)
    21-14-18(2)23-12-13-32(17
    -22(23)15-21)29(36)20-8-6
    -5-7-9-20/h5-11,14-15,25H
    ,4,12-13,16-17H2,1-3H3,(H
    ,34,35)/t25-/m0/s1;
    QQOWDADZZIZEDA-VWLOTQADSA-N    		 CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3cc(
    c4c(c3)CN(CC4)C(=O)c5ccccc5)C; CCn1nnc2c
    (C)c(ccc12)[CH](CC(O)=O)c3cc(C)c4CCN(Cc4
    c3)C(=O)c5ccccc5; CCn1nnc2c(C)c(ccc12)[C
    @@H](CC(O)=O)c3cc(C)c4CCN(Cc4c3)C(=O)c5c
    cccc5; n5c4c(C)c(C(CC(O)=O)c2cc1CN(CCc1c
    (c2)C)C(=O)c3ccccc3)ccc4n(CC)n5; CCn1c2c
    cc(c(c2nn1)C)C(CC(=O)O)c3cc(c4c(c3)CN(CC
    4)C(=O)c5ccccc5)C    		 (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
    286
    08B
    ZINC000098207776    		 2 C16 H18 Br N5 O3 InChI=1S/C16H18BrN5O3/c1-
    10-12(17)9-13(19-10)16(23
    )20-11-4-7-21(8-5-11)15-1
    4(22(24)25)3-2-6-18-15/h2
    -3,6,9,11,19H,4-5,7-8H2,1
    H3,(H,20,23);
    AUXATGQLTJKTRN-UHFFFAOYSA-N    		 Brc1cc(nc1C)C(=O)NC3CCN(c2ncccc2[N+]([O-
    ])=O)CC3; Cc1c(cc([nH]1)C(=O)NC2CCN(CC2)
    c3c(cccn3)[N+](=O)[O-])Br; Cc1[nH]c(cc1B
    r)C(=O)NC2CCN(CC2)c3ncccc3[N+]([O-])=O    		 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
    287
    08C
    CHEMBL336718
    ZINC000018266194    		 2 C15 H12 N2 O2 InChI=1S/C15H12N2O2/c1-19
    -11-8-6-10(7-9-11)14-16-1
    3-5-3-2-4-12(13)15(18)17-
    14/h2-9H,1H3,(H,16,17,18);
    HETSSARHFAGODR-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2; O=C2c3c
    cccc3N=C(c1ccc(OC)cc1)N2    		 2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one
    288
    08D
    CHEMBL443
    DB01015
    ZINC000000089763    		 11 C10 H11 N3 O3 S InChI=1S/C10H11N3O3S/c1-7
    -6-10(12-16-7)13-17(14,15
    )9-4-2-8(11)3-5-9/h2-6H,1
    1H2,1H3,(H,12,13);
    JLKIGFTWXXRPMT-UHFFFAOYSA-N    		 Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1; Cc1cc
    (no1)NS(=O)(=O)c2ccc(cc2)N; O=S(=O)(Nc1n
    oc(c1)C)c2ccc(N)cc2    		 Sulfamethoxazole;
    4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;
    SMX;
    SMZ
    289
    08E
    CHEMBL1821949
    ZINC000072177690    		 2 C20 H15 Cl N4 O3 InChI=1S/C20H15ClN4O3/c21
    -12-3-4-15-14(9-12)17(13-
    2-1-6-24-19(13)26)18(20(2
    7)28)25(15)10-11-5-7-23-1
    6(22)8-11/h1-9H,10H2,(H2,
    22,23)(H,24,26)(H,27,28);
    XPHRQEMVNFKEIN-UHFFFAOYSA-N    		 Nc1cc(Cn2c3ccc(Cl)cc3c(C4=CC=CNC4=O)c2C(
    O)=O)ccn1; c1cc2c(cc1Cl)c(c(n2Cc3ccnc(c3
    )N)C(=O)O)C4=CC=CNC4=O; O=C4NC=CC=C4c2c1
    cc(Cl)ccc1n(c2C(=O)O)Cc3ccnc(N)c3    		 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
    290
    08F
    CHEMBL1934923
    ZINC000082164935    		 2 C27 H23 Cl N6 O6 S2 InChI=1S/C27H23ClN6O6S2/c
    1-41(37,38)32-18-4-2-5-19
    (14-18)42(39,40)33-27(36)
    25-24(20-6-3-10-31-26(20)
    35)21-13-17(28)7-8-22(21)
    34(25)15-16-9-11-30-23(29
    )12-16/h2-14,32H,15H2,1H3
    ,(H2,29,30)(H,31,35)(H,33
    ,36);
    CDTLONANIBXQJQ-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)S(=O)(=O)NC(=O)c2c(
    c3cc(ccc3n2Cc4ccnc(c4)N)Cl)C5=CC=CNC5=O;
    O=S(=O)(Nc1cc(ccc1)S(=O)(=O)NC(=O)c3c(c
    2cc(Cl)ccc2n3Cc4ccnc(N)c4)C5=CC=CNC5=O)C
    ; C[S](=O)(=O)Nc1cccc(c1)[S](=O)(=O)NC(=
    O)c2n(Cc3ccnc(N)c3)c4ccc(Cl)cc4c2C5=CC=C
    NC5=O    		 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
    291
    08G    		 1 C16 H17 N5 O2 InChI=1S/C16H17N5O2/c1-10
    (11-5-3-2-4-6-11)18-16(23
    )20-15-7-13-12(8-17-21-13
    )14(9-22)19-15/h2-8,10,22
    H,9H2,1H3,(H,17,21)(H2,18
    ,19,20,23)/t10-/m0/s1;
    RAXZSEGXMBWYQK-JTQLQIEISA-N    		 C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccc
    cc3; CC(c1ccccc1)NC(=O)Nc2cc3c(cn[nH]3)c
    (n2)CO; C[C@@H](c1ccccc1)NC(=O)Nc2cc3c(c
    n[nH]3)c(n2)CO; C[CH](NC(=O)Nc1cc2[nH]nc
    c2c(CO)n1)c3ccccc3    		 1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea
    292
    08H
    CHEMBL661
    DB00404
    ZINC000000000903    		 3 C17 H13 Cl N4 InChI=1S/C17H13ClN4/c1-11
    -20-21-16-10-19-17(12-5-3
    -2-4-6-12)14-9-13(18)7-8-
    15(14)22(11)16/h2-9H,10H2
    ,1H3;
    VREFGVBLTWBCJP-UHFFFAOYSA-N    		 Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl; C
    lc2cc1C(=NCc3nnc(n3c1cc2)C)c4ccccc4; Cc1
    nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12    		 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;
    ALPRAZOLAM
    293
    08I    		 4 C55 H66 N4 O6 InChI=1S/C55H66N4O6/c1-13
    -39-34(7)41-29-46-48(38(1
    1)60)36(9)43(57-46)27-42-
    35(8)40(52(58-42)50-51(55
    (63)64-12)54(62)49-37(10)
    44(59-53(49)50)28-45(39)5
    6-41)23-24-47(61)65-26-25
    -33(6)22-16-21-32(5)20-15
    -19-31(4)18-14-17-30(2)3/
    h17,19,21,25,27-29,51,56,
    58H,13-16,18,20,22-24,26H
    2,1-12H3/b31-19+,32-21+,3
    3-25+,41-29-,42-27-,43-27
    -,44-28-,45-28-,46-29-,52
    -50-/t51-/m1/s1;
    HZSDVJXREXKBMW-FAWFAMGLSA-N    		 CCc1c(c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c\5
    /c6n/c(c\c1[nH]2)/C(=C6C(=O)[C@@H]5C(=O)
    OC)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C
    (\C)/CCC=C(C)C)C)C(=C3C(=O)C)C)C; CCc1c(
    C)c2[nH]c1cc3nc4c([CH](C(=O)OC)C(=O)c4c3
    C)c5[nH]c(cc6nc(c2)c(C(C)=O)c6C)c(C)c5CC
    C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C;
    CCc1c(c2cc3nc(cc4c(c(c([nH]4)c5c6nc(cc1[
    nH]2)C(=C6C(=O)C5C(=O)OC)C)CCC(=O)OCC=C(
    C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C(=C3C(=O)
    C)C)C; CCc1c(C)c2[nH]c1cc3nc4c([C@@H](C(
    =O)OC)C(=O)c4c3C)c5[nH]c(cc6nc(c2)c(C(C)
    =O)c6C)c(C)c5CCC(=O)OC\C=C(/C)CC\C=C(C)\
    CC\C=C(/C)CCC=C(C)C    		 Trans-Geranyl BACTERIOPHEOPHYTIN A
    294
    08J
    CHEMBL655
    DB00683
    ZINC000095626706    		 7 C18 H13 Cl F N3 InChI=1S/C18H13ClFN3/c1-1
    1-21-9-13-10-22-18(14-4-2
    -3-5-16(14)20)15-8-12(19)
    6-7-17(15)23(11)13/h2-9H,
    10H2,1H3;
    DDLIGBOFAVUZHB-UHFFFAOYSA-N    		 Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12; F
    c4ccccc4C2=NCc1cnc(n1c3c2cc(Cl)cc3)C; Cc
    1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl    		 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;
    Midazolam
    295
    08K
    CHEMBL1958337
    ZINC000060085058    		 1 C17 H14 Cl N5 InChI=1S/C17H14ClN5/c1-11
    -19-20-17-22(2)21-16(12-6
    -4-3-5-7-12)14-10-13(18)8
    -9-15(14)23(11)17/h3-10H,
    1-2H3;
    UYIVCPRWMLOCSB-UHFFFAOYSA-N    		 Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C;
    Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl;
    CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14    		 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
    296
    08L
    CHEMBL4465847
    ZINC000098207777    		 0 C36 H46 N8 O8 InChI=1S/C36H46N8O8/c45-3
    0-13-14-31(46)42-27(20-23
    -8-3-1-4-9-23)34(49)44-28
    (21-24-10-5-2-6-11-24)35(
    50)43-25(32(47)40-17-15-2
    6(41-30)36(51)52)12-7-16-
    39-33(48)29-22-37-18-19-3
    8-29/h2,5-6,10-11,13-14,1
    8-19,22-23,25-28H,1,3-4,7
    -9,12,15-17,20-21H2,(H,39
    ,48)(H,40,47)(H,41,45)(H,
    42,46)(H,43,50)(H,44,49)(
    H,51,52)/b14-13-/t25-,26-
    ,27-,28-/m0/s1;
    LHFIQSGZMYMEJJ-SCQOSXKUSA-N    		 O=C(O)C1NC(=O)C=CC(=O)NC(C(=O)NC(C(=O)NC
    (C(=O)NCC1)CCCNC(=O)c2nccnc2)Cc3ccccc3)C
    C4CCCCC4; c1ccc(cc1)CC2C(=O)NC(C(=O)NCCC
    (NC(=O)C=CC(=O)NC(C(=O)N2)CC3CCCCC3)C(=O
    )O)CCCNC(=O)c4cnccn4; OC(=O)[CH]1CCNC(=O
    )[CH](CCCNC(=O)c2cnccn2)NC(=O)[CH](Cc3cc
    ccc3)NC(=O)[CH](CC4CCCCC4)NC(=O)C=CC(=O)
    N1; OC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)
    c2cnccn2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@
    H](CC4CCCCC4)NC(=O)\C=C/C(=O)N1; c1ccc(c
    c1)C[C@H]2C(=O)N[C@H](C(=O)NCC[C@H](NC(=
    O)C=CC(=O)N[C@H](C(=O)N2)CC3CCCCC3)C(=O)
    O)CCCNC(=O)c4cnccn4    		 (2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid
    297
    08M
    ZINC000002567637    		 0 C10 H14 N4 O3 InChI=1S/C10H14N4O3/c11-7
    (10(16)17)2-1-3-14-9(15)8
    -6-12-4-5-13-8/h4-7H,1-3,
    11H2,(H,14,15)(H,16,17)/t
    7-/m0/s1;
    GJGIGJGNECGMMN-ZETCQYMHSA-N    		 c1cnc(cn1)C(=O)NCCCC(C(=O)O)N; N[CH](CCC
    NC(=O)c1cnccn1)C(O)=O; O=C(NCCCC(C(=O)O)
    N)c1nccnc1; c1cnc(cn1)C(=O)NCCC[C@@H](C(
    =O)O)N; N[C@@H](CCCNC(=O)c1cnccn1)C(O)=O    		 N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine
    298
    08N
    CHEMBL364713
    DB06174
    ZINC000019418974    		 5 C22 H23 N O7 InChI=1S/C22H23NO7/c1-23-
    8-7-11-9-14-20(29-10-28-1
    4)21(27-4)15(11)17(23)18-
    12-5-6-13(25-2)19(26-3)16
    (12)22(24)30-18/h5-6,9,17
    -18H,7-8,10H2,1-4H3/t17-,
    18+/m1/s1;
    AKNNEGZIBPJZJG-MSOLQXFVSA-N    		 CN1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)OC
    )OC)OC)OCO3; CN1CCc2cc3c(c(c2[C@@H]1[C@@
    H]4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3; COc1
    ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc
    5OCOc5c(OC)c34; COc1c2OCOc2cc2CCN(C)C(C3
    OC(=O)c4c(OC)c(ccc43)OC)c12; COc1ccc2[CH
    ](OC(=O)c2c1OC)[CH]3N(C)CCc4cc5OCOc5c(OC
    )c34    		 noscapine;
    (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one
    299
    08O
    CHEMBL1173380
    ZINC000008220981    		 1 C22 H42 O2 InChI=1S/C22H42O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-21-22
    (23)24/h9-10H,2-8,11-21H2
    ,1H3,(H,23,24)/b10-9-;
    DPUOLQHDNGRHBS-KTKRTIGZSA-N    		 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O; CCCCCCCC
    C=CCCCCCCCCCCCC(O)=O; CCCCCCCC\C=C/CCCCC
    CCCCCCC(O)=O; CCCCCCCCC=CCCCCCCCCCCCC(=O
    )O    		 (Z)-docos-13-enoic acid
    300
    08P
    CHEMBL2030868
    ZINC000084758366    		 2 C5 H7 N O5 S InChI=1S/C5H7NO5S/c7-3(5(
    10)11)6-2(1-12)4(8)9/h2,1
    2H,1H2,(H,6,7)(H,8,9)(H,1
    0,11)/t2-/m1/s1;
    JOFZGZRXVKSFKN-UWTATZPHSA-N    		 C([C@H](C(=O)O)NC(=O)C(=O)O)S; OC(=O)[CH
    ](CS)NC(=O)C(O)=O; OC(=O)[C@@H](CS)NC(=O
    )C(O)=O; O=C(C(=O)O)NC(C(=O)O)CS; C(C(C(
    =O)O)NC(=O)C(=O)O)S    		 N-(carboxycarbonyl)-D-cysteine;
    N-oxalyl-D-cysteine
    301
    08Q
    ZINC000098207779    		 0 C12 H20 N3 O7 P S InChI=1S/C12H20N3O7PS/c1-
    7-5-15(12(18)14-11(7)17)1
    0-4-8(16)9(22-10)6-21-23(
    19,20)13-2-3-24/h5,8-10,1
    6,24H,2-4,6H2,1H3,(H2,13,
    19,20)(H,14,17,18)/t8-,9+
    ,10-/m0/s1;
    NNHLQGCWACQGSN-AEJSXWLSSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NCCS
    )O)O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(
    =O)NCCS)O2)C(=O)NC1=O; CC1=CN([C@@H]2C[C
    @H](O)[C@@H](CO[P](O)(=O)NCCS)O2)C(=O)NC
    1=O; CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C
    @H](O2)COP(=O)(NCCS)O)O; O=P(O)(OCC2OC(N
    1C(=O)NC(=O)C(=C1)C)CC2O)NCCS    		 5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
    302
    08R
    CHEMBL1956739
    ZINC000073309992    		 2 C21 H30 N4 O2 InChI=1S/C21H30N4O2/c1-15
    -9-18(25-21(22)10-15)11-1
    7-13-24-14-20(17)27-8-7-2
    3-12-16-5-3-4-6-19(16)26-
    2/h3-6,9-10,17,20,23-24H,
    7-8,11-14H2,1-2H3,(H2,22,
    25)/t17-,20+/m0/s1;
    CNZPKQOAIMARQF-FXAWDEMLSA-N    		 Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccc
    cc3OC; O(CCNCc1ccccc1OC)C2C(CNC2)Cc3nc(N
    )cc(c3)C; Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3c
    cccc3OC; COc1ccccc1CNCCO[CH]2CNC[CH]2Cc3
    cc(C)cc(N)n3; COc1ccccc1CNCCO[C@@H]2CNC[
    C@@H]2Cc3cc(C)cc(N)n3    		 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    303
    08S
    ZINC000064746605    		 2 C22 H20 Cl F N4 O3 S3 InChI=1S/C22H20ClFN4O3S3/
    c1-12(2)21-26-27-22(33-21
    )28-34(30,31)15-6-3-13(4-
    7-15)9-10-25-20(29)19-18(
    23)16-8-5-14(24)11-17(16)
    32-19/h3-8,11-12H,9-10H2,
    1-2H3,(H,25,29)(H,27,28);
    XDXFUKUYVISSEI-UHFFFAOYSA-N    		 CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=
    O)c3c(c4ccc(cc4s3)F)Cl; CC(C)c1sc(N[S](=
    O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)c
    c2)nn1    		 3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CARBOXAMIDE
    304
    08T    		 164 C10 H14 Be F3 N5 O10 P2 InChI=1S/C10H15N5O10P2.Be
    .3FH/c11-8-5-9(13-2-12-8)
    15(3-14-5)10-7(17)6(16)4(
    24-10)1-23-27(21,22)25-26
    (18,19)20;;;;/h2-4,6-7,10
    ,16-17H,1H2,(H,21,22)(H2,
    11,12,13)(H2,18,19,20);;3
    *1H/q;+4;;;/p-4/t4-,6-,7-
    ,10-;;;;/m1..../s1;
    WOGYHYSOODLXII-KWIZKVQNSA-J    		 [Be](OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)(F)(F)F
    ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)
    (=O)O[P](O)(=O)O[Be](F)(F)F)[C@@H](O)[C@
    H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O
    )(=O)O[P](O)(=O)O[Be](F)(F)F)[CH](O)[CH]
    3O; [Be](OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)
    n2cnc3c2ncnc3N)O)O)(F)(F)F    		 [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-tris(fluoranyl)beryllium
    305
    08U
    CHEMBL5205460    		 1 C7 H12 Br N O5 InChI=1S/C7H12BrNO5/c8-1-
    4(11)9-7-6(13)5(12)3(2-10
    )14-7/h3,5-7,10,12-13H,1-
    2H2,(H,9,11)/t3-,5-,6+,7-
    /m0/s1;
    VXNDJHIRTVJHQB-OIADKPKDSA-N    		 OC[C@@H]1O[C@H](NC(=O)CBr)[C@H](O)[C@H]1
    O; C([C@H]1[C@@H]([C@H]([C@H](O1)NC(=O)C
    Br)O)O)O; OC[CH]1O[CH](NC(=O)CBr)[CH](O)
    [CH]1O; C(C1C(C(C(O1)NC(=O)CBr)O)O)O    		 2-bromanyl-N-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
    306
    08V
    CHEMBL228082
    ZINC000000607911    		 4 C21 H25 N O4 InChI=1S/C21H25NO4/c1-22-
    7-6-12-9-18(25-4)21(26-5)
    20-14-11-17(24-3)16(23-2)
    10-13(14)8-15(22)19(12)20
    /h9-11,15H,6-8H2,1-5H3/t1
    5-/m0/s1;
    RUZIUYOSRDWYQF-HNNXBMFYSA-N    		 CN1CCc2cc(c(c-3c2[C@@H]1Cc4c3cc(c(c4)OC)
    OC)OC)OC; COc1cc2C[C@@H]3N(C)CCc4cc(OC)c
    (OC)c(c2cc1OC)c34; CN1CCc2cc(c(c-3c2C1Cc
    4c3cc(c(c4)OC)OC)OC)OC; COc1cc2C[CH]3N(C
    )CCc4cc(OC)c(OC)c(c2cc1OC)c34; COc1cc2c(
    CC3c4c(CCN3C)cc(OC)c(OC)c24)cc1OC    		 glaucine;
    (6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
    307
    08W
    CHEMBL1940324
    ZINC000073221748    		 1 C15 H13 F3 N6 O5 S InChI=1S/C15H13F3N6O5S/c1
    -19-12(25)10-5-23(6-20-10
    )11-3-7-9(4-8(11)15(16,17
    )18)21-14(27)24(13(7)26)2
    2-30(2,28)29/h3-6,22H,1-2
    H3,(H,19,25)(H,21,27);
    HFRCANFHOYZAQE-UHFFFAOYSA-N    		 CNC(=O)c1cn(cn1)c2cc3c(cc2C(F)(F)F)NC(=O
    )N(C3=O)NS(=O)(=O)C; O=C(NC)c3ncn(c2c(cc
    1c(C(=O)N(C(=O)N1)NS(=O)(=O)C)c2)C(F)(F)
    F)c3; CNC(=O)c1cn(cn1)c2cc3c(NC(=O)N(N[S
    ](C)(=O)=O)C3=O)cc2C(F)(F)F    		 N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide
    308
    08X
    ZINC000098207781    		 0 C38 H49 N9 O7 InChI=1S/C38H49N9O7/c39-3
    4(50)27-18-20-43-35(51)28
    (15-8-19-42-36(52)31-24-4
    0-21-22-41-31)46-38(54)30
    (23-26-11-5-2-6-12-26)47-
    37(53)29(45-33(49)17-16-3
    2(48)44-27)14-7-13-25-9-3
    -1-4-10-25/h1,3-4,7,9-10,
    13,16-17,21-22,24,26-30H,
    2,5-6,8,11-12,14-15,18-20
    ,23H2,(H2,39,50)(H,42,52)
    (H,43,51)(H,44,48)(H,45,4
    9)(H,46,54)(H,47,53)/b13-
    7+,17-16-/t27-,28-,29-,30
    -/m0/s1;
    WWKVFSPICQNZHM-ILFUNVDESA-N    		 NC(=O)[CH]1CCNC(=O)[CH](CCCNC(=O)c2cnccn
    2)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](CC=Cc4
    ccccc4)NC(=O)C=CC(=O)N1; NC(=O)[C@@H]1CC
    NC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H
    ](CC3CCCCC3)NC(=O)[C@H](C\C=C\c4ccccc4)N
    C(=O)\C=C/C(=O)N1; c1ccc(cc1)C=CC[C@H]2C
    (=O)N[C@H](C(=O)N[C@H](C(=O)NCC[C@H](NC(
    =O)/C=C\C(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3
    )CC4CCCCC4; c1ccc(cc1)C=CCC2C(=O)NC(C(=O
    )NC(C(=O)NCCC(NC(=O)C=CC(=O)N2)C(=O)N)CC
    CNC(=O)c3cnccn3)CC4CCCCC4; O=C1NC(C(=O)N
    C(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1C\C=
    C\c2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4    		 (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
    309
    08Y
    CHEMBL493
    DB01200
    ZINC000053683151    		 4 C32 H40 Br N5 O5 InChI=1S/C32H40BrN5O5/c1-
    16(2)12-24-29(40)37-11-7-
    10-25(37)32(42)38(24)30(4
    1)31(43-32,17(3)4)35-28(3
    9)18-13-20-19-8-6-9-22-26
    (19)21(27(33)34-22)14-23(
    20)36(5)15-18/h6,8-9,13,1
    6-18,23-25,34,42H,7,10-12
    ,14-15H2,1-5H3,(H,35,39)/
    t18-,23-,24+,25+,31-,32+/
    m1/s1;
    OZVBMTJYIDMWIL-AYFBDAFISA-N    		 CC(C)C[CH]1N2C(=O)[C](NC(=O)[CH]3CN(C)[C
    H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C]2(O
    )[CH]7CCCN7C1=O)C(C)C; Brc7nc6cccc5C4=CC
    (C(=O)NC1(OC3(O)N(C1=O)C(C(=O)N2CCCC23)C
    C(C)C)C(C)C)CN(C)C4Cc7c56; CC(C)C[C@@H]1
    N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c
    (Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@
    H]7CCCN7C1=O)C(C)C; CC(C)CC1C(=O)N2CCCC2
    C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5Cc6c7
    c(cccc7[nH]c6Br)C5=C4)C)O; CC(C)C[C@H]1C
    (=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C
    )C)NC(=O)[C@H]4CN([C@@H]5Cc6c7c(cccc7[nH
    ]c6Br)C5=C4)C)O    		 bromoergocryptine;
    bromocriptine
    310
    08Z
    CHEMBL2377865
    ZINC000095920775    		 1 C16 H13 N5 O2 S InChI=1S/C16H13N5O2S/c17-
    14-13(12(22)10-2-1-7-19-8
    -10)24-16(21-14)20-11-5-3
    -9(4-6-11)15(18)23/h1-8H,
    17H2,(H2,18,23)(H,20,21);
    LWEUMOYBSFDLPX-UHFFFAOYSA-N    		 O=C(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)c
    c3; c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)
    C(=O)N)N; NC(=O)c1ccc(Nc2sc(c(N)n2)C(=O)
    c3cccnc3)cc1    		 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide
    311
    090
    ZINC000016052697    		 4 C18 H16 N5 O3 InChI=1S/C18H15N5O3/c1-25
    -13-6-5-12-14(15(13)26-2)
    21-18(23-9-8-20-16(12)23)
    22-17(24)11-4-3-7-19-10-1
    1/h3-10H,1-2H3,(H,20,21,2
    2,24)/p+1;
    GLZPAFCYKOIQQZ-UHFFFAOYSA-O    		 COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc
    2c1OC; COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3)
    NC(=O)c4cccnc4; O=C(c1cccnc1)Nc3nc2c(OC)
    c(OC)ccc2c4[n+]3ccn4    		 N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE;
    N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE;
    PIK-90
    312
    091
    CHEMBL2181988
    ZINC000095577096    		 1 C11 H12 N2 O InChI=1S/C11H12N2O/c14-10
    -11(5-6-12-7-11)8-3-1-2-4
    -9(8)13-10/h1-4,12H,5-7H2
    ,(H,13,14)/t11-/m1/s1;
    FQSHLSLQUHZOMV-LLVKDONJSA-N    		 c1ccc2c(c1)C3(CCNC3)C(=O)N2; c1ccc2c(c1)
    [C@]3(CCNC3)C(=O)N2; O=C1Nc2ccccc2[C@]13
    CCNC3; O=C2Nc1c(cccc1)C23CCNC3; O=C1Nc2c
    cccc2[C]13CCNC3    		 (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one
    313
    092
    CHEMBL2181997
    ZINC000095580315    		 1 C13 H14 N2 O3 InChI=1S/C13H14N2O3/c1-18
    -11(16)10-6-13(7-14-10)8-
    4-2-3-5-9(8)15-12(13)17/h
    2-5,10,14H,6-7H2,1H3,(H,1
    5,17)/t10-,13-/m1/s1;
    WBRZAMFFUKWSQR-ZWNOBZJWSA-N    		 COC(=O)[CH]1C[C]2(CN1)C(=O)Nc3ccccc23; O
    =C(OC)C3NCC1(c2c(NC1=O)cccc2)C3; COC(=O)
    C1CC2(CN1)c3ccccc3NC2=O; COC(=O)[C@H]1C[
    C@@]2(CN1)c3ccccc3NC2=O; COC(=O)[C@H]1C[
    C@]2(CN1)C(=O)Nc3ccccc23    		 methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
    314
    093
    CHEMBL1229535
    DB06836
    ZINC000003817546    		 18 C14 H16 Cl N3 O4 S2 InChI=1S/C14H16ClN3O4S2/c
    1-8-13(23-14(17-8)18-9(2)
    20)10-3-4-11(15)12(7-10)2
    4(21,22)16-5-6-19/h3-4,7,
    16,19H,5-6H2,1-2H3,(H,17,
    18,20);
    JFVNFXCESCXMBC-UHFFFAOYSA-N    		 O=C(\N=C1/SC(=C(N1)C)c2ccc(Cl)c(c2)S(=O)
    (=O)NCCO)C; CC1=C(SC(=NC(=O)C)N1)c2ccc(c
    (c2)S(=O)(=O)NCCO)Cl; CC(=O)N=C1NC(=C(S1
    )c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C    		 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE;
    PIK-93;
    N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE
    315
    094
    ZINC000014958140    		 1 C24 H18 Cl2 F2 N4 O S InChI=1S/C24H18Cl2F2N4OS/
    c25-16-2-1-3-17(26)22(16)
    32-20-11-15(13-6-8-29-9-7
    -13)23(31-19(20)12-30-24(
    32)33)34-21-5-4-14(27)10-
    18(21)28/h1-6,10-11,29H,7
    -9,12H2,(H,30,33);
    PZUXNWPJBLCJKB-UHFFFAOYSA-N    		 Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c
    (Cl)cccc5Cl)c(F)c1; Clc1cccc(Cl)c1N3c2cc
    (c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5; c1
    cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(c
    c4F)F)C5=CCNCC5)Cl    		 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE
    316
    095
    CHEMBL2181998
    ZINC000095577682    		 1 C17 H20 N2 O4 InChI=1S/C17H20N2O4/c20-1
    5(23-11-5-7-22-8-6-11)14-
    9-17(10-18-14)12-3-1-2-4-
    13(12)19-16(17)21/h1-4,11
    ,14,18H,5-10H2,(H,19,21)/
    t14-,17-/m1/s1;
    HIOAPSYSJQPIRC-RHSMWYFYSA-N    		 c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCOCC4)C(=O
    )N2; c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)O
    C4CCOCC4)C(=O)N2; O=C(OC1CCOCC1)[CH]2C[C
    ]3(CN2)C(=O)Nc4ccccc34; O=C(OC1CCOCC1)[C
    @H]2C[C@]3(CN2)C(=O)Nc4ccccc34; O=C(OC1C
    COCC1)C4NCC3(c2ccccc2NC3=O)C4    		 tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
    317
    096
    ZINC000039309890    		 2 C23 H30 N4 O3 S InChI=1S/C23H30N4O3S/c1-2
    5-9-11-26(12-10-25)8-4-5-
    17-13-20(28)21(30-2)14-19
    (17)23-27(22(29)16-31-23)
    18-6-3-7-24-15-18/h3,6-7,
    13-15,23,28H,4-5,8-12,16H
    2,1-2H3/t23-/m1/s1;
    XIVRJFPRMXOMLE-HSZRJFAPSA-N    		 COc1cc([C@H]2SCC(=O)N2c3cccnc3)c(CCCN4CC
    N(C)CC4)cc1O; O=C2N(c1cnccc1)C(SC2)c3cc(
    OC)c(O)cc3CCCN4CCN(C)CC4; COc1cc([CH]2SC
    C(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O; C
    N1CCN(CC1)CCCc2cc(c(cc2[C@@H]3N(C(=O)CS3
    )c4cccnc4)OC)O; CN1CCN(CC1)CCCc2cc(c(cc2
    C3N(C(=O)CS3)c4cccnc4)OC)O    		 (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
    318
    097
    CHEMBL279785
    DB00786
    ZINC000001544157    		 5 C15 H29 N3 O5 InChI=1S/C15H29N3O5/c1-8(
    2)7-9(10(19)13(21)18-23)1
    2(20)17-11(14(22)16-6)15(
    3,4)5/h8-11,19,23H,7H2,1-
    6H3,(H,16,22)(H,17,20)(H,
    18,21)/t9-,10+,11-/m1/s1;
    OCSMOTCMPXTDND-OUAUKWLOSA-N    		 CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)
    (C)C; CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[
    C@H](O)C(=O)NO)C(C)(C)C; CNC(=O)[CH](NC(
    =O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C;
    CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H]
    (C(=O)NC)C(C)(C)C    		 (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide;
    MARIMASTAT
    319
    098
    CHEMBL24398
    ZINC000052957190    		 2 C24 H29 N3 O5 InChI=1S/C24H29N3O5/c28-1
    7-6-3-4-15(10-17)11-19(22
    (24(31)27-32)25-13-14-8-9
    -14)23(30)26-21-18-7-2-1-
    5-16(18)12-20(21)29/h1-7,
    10,14,19-22,25,28-29,32H,
    8-9,11-13H2,(H,26,30)(H,2
    7,31)/t19-,20-,21+,22+/m1
    /s1;
    UACUZULRKJKTHE-CZYKHXBRSA-N    		 ONC(=O)[C@@H](NCC1CC1)[C@@H](Cc2cccc(O)c
    2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34; c1ccc
    2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c
    3)O)[C@@H](C(=O)NO)NCC4CC4)O; O=C(NO)C(N
    CC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O)
    c4; c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O
    )C(C(=O)NO)NCC4CC4)O; ONC(=O)[CH](NCC1CC
    1)[CH](Cc2cccc(O)c2)C(=O)N[CH]3[CH](O)Cc
    4ccccc34    		 (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide
    320
    099
    CHEMBL8943
    DB06837
    ZINC000013436282    		 2 C20 H22 N2 O5 InChI=1S/C20H22N2O5/c23-1
    5-6-3-4-12(9-15)8-14(11-1
    8(25)22-27)20(26)21-19-16
    -7-2-1-5-13(16)10-17(19)2
    4/h1-7,9,14,17,19,23-24,2
    7H,8,10-11H2,(H,21,26)(H,
    22,25)/t14-,17-,19+/m1/s1;
    VXDKQRWTOJFQKH-BJZITVGISA-N    		 c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3c
    ccc(c3)O)CC(=O)NO)O; ONC(=O)C[C@@H](Cc1c
    ccc(O)c1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23
    ; ONC(=O)C[CH](Cc1cccc(O)c1)C(=O)N[CH]2[
    CH](O)Cc3ccccc23; O=C(NO)CC(C(=O)NC2c1cc
    ccc1CC2O)Cc3cccc(O)c3; c1ccc2c(c1)CC(C2N
    C(=O)C(Cc3cccc(c3)O)CC(=O)NO)O    		 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
    321
    09A
    CHEMBL2181979
    ZINC000095579894    		 1 C19 H18 N2 O3 InChI=1S/C19H18N2O3/c22-1
    7(24-11-13-6-2-1-3-7-13)1
    6-10-19(12-20-16)14-8-4-5
    -9-15(14)21-18(19)23/h1-9
    ,16,20H,10-12H2,(H,21,23)
    /t16-,19-/m1/s1;
    WDDNNMQSTPFSMZ-VQIMIIECSA-N    		 c1ccc(cc1)COC(=O)[C@H]2C[C@@]3(CN2)c4ccc
    cc4NC3=O; O=C(OCc1ccccc1)C4NCC2(c3c(NC2=
    O)cccc3)C4; O=C(OCc1ccccc1)[C@H]2C[C@]3(
    CN2)C(=O)Nc4ccccc34; O=C(OCc1ccccc1)[CH]
    2C[C]3(CN2)C(=O)Nc4ccccc34; c1ccc(cc1)CO
    C(=O)C2CC3(CN2)c4ccccc4NC3=O    		 benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
    322
    09B
    CHEMBL2181980
    ZINC000095573978    		 1 C20 H17 N3 O3 InChI=1S/C20H17N3O3/c21-1
    0-13-5-7-14(8-6-13)11-26-
    18(24)17-9-20(12-22-17)15
    -3-1-2-4-16(15)23-19(20)2
    5/h1-8,17,22H,9,11-12H2,(
    H,23,25)/t17-,20-/m1/s1;
    QVGGPTMZUCXDDT-YLJYHZDGSA-N    		 c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(cc4)C#
    N)C(=O)N2; c1ccc2c(c1)[C@]3(C[C@@H](NC3)
    C(=O)OCc4ccc(cc4)C#N)C(=O)N2; O=C1Nc2ccc
    cc2[C@@]13CN[C@H](C3)C(=O)OCc4ccc(cc4)C#
    N; O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OCc4
    ccc(cc4)C#N; N#Cc1ccc(cc1)COC(=O)C4NCC2(
    c3c(NC2=O)cccc3)C4    		 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
    323
    09C
    CHEMBL541209
    ZINC000015266927    		 4 C20 H16 Br2 N4 O InChI=1S/C20H16Br2N4O/c21
    -10-1-3-12-14(7-23-16(12)
    5-10)18-9-25-20(27)19(26-
    18)15-8-24-17-6-11(22)2-4
    -13(15)17/h1-8,18-19,23-2
    4,26H,9H2,(H,25,27)/t18-,
    19-/m0/s1;
    OXVVLWOQGFZGEO-OALUTQOASA-N    		 Brc1ccc2c([nH]cc2[C@@H]3CNC(=O)[C@@H](N3
    )c4c[nH]c5cc(Br)ccc45)c1; Brc1ccc2c([nH]
    cc2[CH]3CNC(=O)[CH](N3)c4c[nH]c5cc(Br)cc
    c45)c1; Brc1cc2c(cc1)c(cn2)C5C(=O)NCC(c3
    cnc4cc(Br)ccc34)N5; c1cc2c(cc1Br)[nH]cc2
    [C@H]3C(=O)NCC(N3)c4c[nH]c5c4ccc(c5)Br;
    c1cc2c(cc1Br)[nH]cc2C3CNC(=O)C(N3)c4c[nH
    ]c5c4ccc(c5)Br    		 (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one;
    cis-3,4-dihydrohamacanthin B
    324
    09D
    ZINC000095579712    		 1 C21 H19 Br N2 O3 S InChI=1S/C21H19BrN2O3S/c2
    2-12-5-6-18-13(9-12)17(7-
    8-28-18)27-19(25)16-10-21
    (11-23-16)14-3-1-2-4-15(1
    4)24-20(21)26/h1-6,9,16-1
    7,23H,7-8,10-11H2,(H,24,2
    6)/t16-,17+,21-/m1/s1;
    OPUJSFZMYKHRTH-LLGFUMIMSA-N    		 c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)O[C@H]
    4CCSc5c4cc(cc5)Br)C(=O)N2; Brc1ccc2SCC[C
    H](OC(=O)[CH]3C[C]4(CN3)C(=O)Nc5ccccc45)
    c2c1; Brc1ccc2SCC[C@H](OC(=O)[C@H]3C[C@]
    4(CN3)C(=O)Nc5ccccc45)c2c1; O=C2Nc1ccccc
    1C23CC(NC3)C(=O)OC4c5c(SCC4)ccc(Br)c5; c
    1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCSc5c4cc(cc
    5)Br)C(=O)N2    		 (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
    325
    09E
    ZINC000095577446    		 1 C21 H19 Br N2 O5 S InChI=1S/C21H19BrN2O5S/c2
    2-12-5-6-18-13(9-12)17(7-
    8-30(18,27)28)29-19(25)16
    -10-21(11-23-16)14-3-1-2-
    4-15(14)24-20(21)26/h1-6,
    9,16-17,23H,7-8,10-11H2,(
    H,24,26)/t16-,17+,21-/m1/
    s1;
    AENVIUXFIDGFED-LLGFUMIMSA-N    		 c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCS(=O)(=O)
    c5c4cc(cc5)Br)C(=O)N2; c1ccc2c(c1)[C@]3(
    C[C@@H](NC3)C(=O)O[C@H]4CCS(=O)(=O)c5c4c
    c(cc5)Br)C(=O)N2; Brc1ccc2c(c1)[CH](CC[S
    ]2(=O)=O)OC(=O)[CH]3C[C]4(CN3)C(=O)Nc5cc
    ccc45; Brc1ccc2c(c1)[C@H](CC[S]2(=O)=O)O
    C(=O)[C@H]3C[C@]4(CN3)C(=O)Nc5ccccc45; O
    =C2Nc1ccccc1C23CC(NC3)C(=O)OC5c4c(ccc(Br
    )c4)S(=O)(=O)CC5    		 (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
    326
    09F
    CHEMBL2181985
    ZINC000095575049    		 1 C19 H21 N3 O3 InChI=1S/C19H21N3O3/c20-1
    1-18(8-4-1-5-9-18)25-16(2
    3)15-10-19(12-21-15)13-6-
    2-3-7-14(13)22-17(19)24/h
    2-3,6-7,15,21H,1,4-5,8-10
    ,12H2,(H,22,24)/t15-,19-/
    m1/s1;
    VRCMTLQTPNLTIN-DNVCBOLYSA-N    		 O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OC4(CCC
    CC4)C#N; N#CC4(OC(=O)C3NCC1(c2c(NC1=O)cc
    cc2)C3)CCCCC4; c1ccc2c(c1)C3(CC(NC3)C(=O
    )OC4(CCCCC4)C#N)C(=O)N2; O=C1Nc2ccccc2[C
    @@]13CN[C@H](C3)C(=O)OC4(CCCCC4)C#N; c1c
    cc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4(CCCCC
    4)C#N)C(=O)N2    		 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
    327
    09G
    CHEMBL2181982
    ZINC000095579138    		 1 C20 H16 Br N3 O3 InChI=1S/C20H16BrN3O3/c21
    -15-7-12(5-6-13(15)9-22)1
    0-27-18(25)17-8-20(11-23-
    17)14-3-1-2-4-16(14)24-19
    (20)26/h1-7,17,23H,8,10-1
    1H2,(H,24,26)/t17-,20-/m1
    /s1;
    DJYALAFSFGHFLN-YLJYHZDGSA-N    		 c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4cc
    c(c(c4)Br)C#N)C(=O)N2; Brc1cc(COC(=O)[CH
    ]2C[C]3(CN2)C(=O)Nc4ccccc34)ccc1C#N; Brc
    1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc4cccc
    c34)ccc1C#N; c1ccc2c(c1)C3(CC(NC3)C(=O)O
    Cc4ccc(c(c4)Br)C#N)C(=O)N2; N#Cc1ccc(cc1
    Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4    		 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
    328
    09H
    CHEMBL2037017
    ZINC000084714532    		 1 C22 H22 N4 O2 S InChI=1S/C22H22N4O2S/c27-
    21(24-17-3-1-2-4-19(17)26
    -10-8-23-9-11-26)18-14-29
    -22(25-18)16-5-6-20-15(13
    -16)7-12-28-20/h1-6,13-14
    ,23H,7-12H2,(H,24,27);
    WRGSHXQBWJUKQD-UHFFFAOYSA-N    		 c1ccc(c(c1)NC(=O)c2csc(n2)c3ccc4c(c3)CCO
    4)N5CCNCC5; O=C(c1nc(sc1)c3cc2c(OCC2)cc3
    )Nc5ccccc5N4CCNCC4; O=C(Nc1ccccc1N2CCNCC
    2)c3csc(n3)c4ccc5OCCc5c4    		 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
    329
    09I
    CHEMBL4207715    		 1 C20 H22 F N7 O2 InChI=1S/C20H22FN7O2/c21-
    12-6-5-7-13-11(12)10-14(3
    0-13)15-18(28-8-3-1-2-4-9
    -28)26-17(22)16(25-15)19(
    29)27-20(23)24/h5-7,10H,1
    -4,8-9H2,(H2,22,26)(H4,23
    ,24,27,29);
    ITMHCPYYAUUUAC-UHFFFAOYSA-N    		 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3c(o2)
    cccc3F)N4CCCCCC4)N; c1cc2c(cc(o2)c3c(nc(
    c(n3)C(=O)NC(=N)N)N)N4CCCCCC4)c(c1)F; NC
    (=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N
    4CCCCCC4    		 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide
    330
    09J
    CHEMBL1945723
    ZINC000082156178    		 1 C24 H21 Cl F N5 O2 InChI=1S/C24H21ClFN5O2/c1
    -3-30-24(33)17(16-11-14(8
    -7-13(16)2)23(32)27-15-9-
    10-15)12-20-28-29-22(31(2
    0)30)21-18(25)5-4-6-19(21
    )26/h4-8,11-12,15H,3,9-10
    H2,1-2H3,(H,27,32);
    JCOILWGRHHMFON-UHFFFAOYSA-N    		 O=C(NC1CC1)c5cc(C3=Cc2nnc(n2N(C3=O)CC)c4
    c(F)cccc4Cl)c(cc5)C; CCN1C(=O)C(=Cc2n1c(
    nn2)c3c(cccc3Cl)F)c4cc(ccc4C)C(=O)NC5CC5
    ; CCN1n2c(C=C(C1=O)c3cc(ccc3C)C(=O)NC4CC
    4)nnc2c5c(F)cccc5Cl    		 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
    331
    09K
    CHEMBL115994    		 1 C15 H14 F3 N3 O2 InChI=1S/C15H14F3N3O2/c16
    -15(17,18)23-11-5-1-9(2-6
    -11)7-14(22)19-13-8-12(20
    -21-13)10-3-4-10/h1-2,5-6
    ,8,10H,3-4,7H2,(H2,19,20,
    21,22);
    YFXWYMXXKFMSOB-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)Nc2cc(n[nH]2)C3CC3)OC(F)(
    F)F; FC(F)(F)Oc1ccc(cc1)CC(=O)Nc2cc(nn2)
    C3CC3; FC(F)(F)Oc1ccc(CC(=O)Nc2[nH]nc(c2
    )C3CC3)cc1    		 N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
    332
    09L
    CHEMBL521686
    DB09074
    ZINC000040430143    		 17 C24 H23 F N4 O3 InChI=1S/C24H23FN4O3/c25-
    20-8-5-15(14-21-17-3-1-2-
    4-18(17)22(30)27-26-21)13
    -19(20)24(32)29-11-9-28(1
    0-12-29)23(31)16-6-7-16/h
    1-5,8,13,16H,6-7,9-12,14H
    2,(H,27,30);
    FDLYAMZZIXQODN-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4
    CCN(CC4)C(=O)C5CC5)F; O=C(N4CCN(C(=O)c1c
    (F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5
    ; Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4
    CCN(CC4)C(=O)C5CC5    		 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one;
    Olaparib
    333
    09M
    ZINC000098207782    		 3 C17 H18 N3 O7 P InChI=1S/C17H18N3O7P/c1-1
    0-16(21)13(12(7-18-10)9-2
    7-28(24,25)26)8-19-14-6-1
    1-4-2-3-5-15(11)20(23)17(
    14)22/h2-7,19,21,23H,8-9H
    2,1H3,(H2,24,25,26);
    ZKPXUQQBRMXHLJ-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3ccccc3N(O
    )C2=O)c1O; O=P(O)(O)OCc1cnc(c(O)c1CNC3=C
    c2c(cccc2)N(O)C3=O)C; Cc1c(c(c(cn1)COP(=
    O)(O)O)CNC2=Cc3ccccc3N(C2=O)O)O    		 (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    334
    09N
    CHEMBL558552
    ZINC000087520316    		 4 C44 H83 N O9 InChI=1S/C44H83NO9/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-23-25-27-29-31-33-39(
    48)45-36(35-53-44-43(52)4
    2(51)41(50)38(34-46)54-44
    )40(49)37(47)32-30-28-26-
    24-22-16-14-12-10-8-6-4-2
    /h11,13,17-18,36-38,40-44
    ,46-47,49-52H,3-10,12,14-
    16,19-35H2,1-2H3,(H,45,48
    )/b13-11-,18-17-/t36-,37+
    ,38+,40-,41-,42-,43+,44-/
    m0/s1;
    WSXMIFGRYXQZQZ-ULOPOQRHSA-N    		 CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)
    O)O)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O)O; O=C
    (NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCC
    CCCCCCCC)CCCCCCCCC\C=C/C\C=C/CCCCC; CCCC
    CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H
    ]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=
    O)CCCCCCCCC\C=C/C\C=C/CCCCC; CCCCCCCCCCC
    CCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@
    H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC
    CC/C=C\C/C=C\CCCCC)O)O; CCCCCCCCCCCCCC[C
    H](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCC
    C    		 (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide;
    C20:2-alpha-galactosylceramide
    335
    09O
    CHEMBL71085
    ZINC000013704061    		 15 C10 H15 N3 InChI=1S/C10H15N3/c1-3-10
    (9-12-4-1)13-7-2-5-11-6-8
    -13/h1,3-4,9,11H,2,5-8H2;
    JBOVXXZNZSULJJ-UHFFFAOYSA-N    		 c1cc(cnc1)N2CCCNCC2; n1cc(ccc1)N2CCCNCC2
    ; C1CNCCN(C1)c2cccnc2    		 1-(pyridin-3-yl)-1,4-diazepane
    336
    09P    		 50 C12 H19 N3 O InChI=1S/C12H19N3O/c1-2-1
    6-12-8-11(9-14-10-12)15-6
    -3-4-13-5-7-15/h8-10,13H,
    2-7H2,1H3;
    RQXFSCANOMMTFZ-UHFFFAOYSA-N    		 O(c1cc(cnc1)N2CCCNCC2)CC; CCOc1cc(cnc1)N
    2CCCNCC2; CCOc1cncc(c1)N2CCCNCC2    		 1-(5-ethoxypyridin-3-yl)-1,4-diazepane
    337
    09Q
    CHEMBL303889    		 26 C16 H19 N3 InChI=1S/C16H19N3/c1-2-5-
    14(6-3-1)15-11-16(13-18-1
    2-15)19-9-4-7-17-8-10-19/
    h1-3,5-6,11-13,17H,4,7-10
    H2;
    YAWZOEAWIFAGIV-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(cnc2)N3CCCNCC3; n2cc(cc(c
    1ccccc1)c2)N3CCCNCC3; C1CNCCN(C1)c2cncc(
    c2)c3ccccc3    		 1-(5-phenylpyridin-3-yl)-1,4-diazepane
    338
    09R
    CHEMBL306387
    ZINC000000023623    		 120 C10 H14 Br N3 InChI=1S/C10H14BrN3/c11-1
    0-3-2-9(8-13-10)14-6-1-4-
    12-5-7-14/h2-3,8,12H,1,4-
    7H2;
    JRNYLCIPPWHNEJ-UHFFFAOYSA-N    		 c1cc(ncc1N2CCCNCC2)Br; Brc1ncc(cc1)N2CCC
    NCC2; Brc1ccc(cn1)N2CCCNCC2    		 1-(6-bromopyridin-3-yl)-1,4-diazepane
    339
    09S
    CHEMBL72433
    ZINC000013703975    		 40 C12 H18 Br N3 O InChI=1S/C12H18BrN3O/c1-2
    -17-11-8-10(9-15-12(11)13
    )16-6-3-4-14-5-7-16/h8-9,
    14H,2-7H2,1H3;
    UGNNTIXQGYYUAP-UHFFFAOYSA-N    		 Brc1ncc(cc1OCC)N2CCCNCC2; CCOc1cc(cnc1Br
    )N2CCCNCC2    		 1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane
    340
    09T
    CHEMBL1945507
    ZINC000004747684    		 16 C16 H14 Cl2 N2 InChI=1S/C16H14Cl2N2/c1-1
    0-5-15-16(6-11(10)2)20(9-
    19-15)8-12-3-4-13(17)14(1
    8)7-12/h3-7,9H,8H2,1-2H3;
    PCJBTWVYIQBUCM-UHFFFAOYSA-N    		 Cc1cc2c(cc1C)n(cn2)Cc3ccc(c(c3)Cl)Cl; Cc
    1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C; Clc1cc
    c(cc1Cl)Cn2c3cc(c(cc3nc2)C)C    		 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole
    341
    09U
    ZINC000080866062    		 2 C5 H10 O InChI=1S/C5H10O/c1-6-4-5-
    2-3-5/h5H,2-4H2,1H3;
    XZUHEKNCBBQEBT-UHFFFAOYSA-N    		 COCC1CC1; ether (methoxymethyl)cyclopropane
    342
    09V
    ZINC000001760657    		 4 C4 H8 O InChI=1S/C4H8O/c5-3-4-1-2
    -4/h4-5H,1-3H2;
    GUDMZGLFZNLYEY-UHFFFAOYSA-N    		 OCC1CC1; C1CC1CO cyclopropylmethanol
    343
    09W    		 10 C21 H19 N3 O2 S InChI=1S/C21H19N3O2S/c22-
    20(23)17-11-16(13-5-2-1-3
    -6-13)18(27-17)12-24-21(2
    5)15-8-4-7-14-9-10-26-19(
    14)15/h1-8,11H,9-10,12H2,
    (H3,22,23)(H,24,25);
    RQRHDWNYROBPKE-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(sc2CNC(=O)c3cccc4c3OCC4)C
    (=N)N; [H]/N=C(/c1cc(c(s1)CNC(=O)c2cccc3
    c2OCC3)c4ccccc4)\N; NC(=N)c1sc(CNC(=O)c2
    cccc3CCOc23)c(c1)c4ccccc4    		 ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
    344
    09X
    CHEMBL5190500    		 1 C7 H12 Br N O5 InChI=1S/C7H12BrNO5/c8-1-
    4(11)9-7-6(13)5(12)3(2-10
    )14-7/h3,5-7,10,12-13H,1-
    2H2,(H,9,11)/t3-,5-,6+,7+
    /m0/s1;
    VXNDJHIRTVJHQB-DOAVWBMOSA-N    		 C([C@H]1[C@@H]([C@H]([C@@H](O1)NC(=O)CBr
    )O)O)O; OC[CH]1O[CH](NC(=O)CBr)[CH](O)[C
    H]1O; C(C1C(C(C(O1)NC(=O)CBr)O)O)O; OC[C
    @@H]1O[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O    		 2-bromanyl-N-[(2R,3R,4R,5S}-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
    345
    09Y    		 2 C20 H20 N4 O4 InChI=1S/C20H20N4O4/c1-12
    -5-3-4-6-14(12)18-23-16(1
    7(25)20(27)24-18)19(26)22
    -10-8-13-7-9-21-15(11-13)
    28-2/h3-7,9,11,25H,8,10H2
    ,1-2H3,(H,22,26)(H,23,24,
    27);
    NCYTYISCUURTPV-UHFFFAOYSA-N    		 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3cc
    nc(c3)OC; COc1cc(CCNC(=O)C2=C(O)C(=O)NC(
    =N2)c3ccccc3C)ccn1; OC1=C(N=C(NC1=O)c1cc
    ccc1C)C(=O)NCCc1ccnc(OC)c1    		 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    346
    09Z
    CHEMBL2377831
    ZINC000095921014    		 1 C12 H14 N4 O S InChI=1S/C12H14N4OS/c1-7(
    2)15-12-16-11(13)10(18-12
    )9(17)8-4-3-5-14-6-8/h3-7
    H,13H2,1-2H3,(H,15,16);
    PDIHMNDWUQWWNQ-UHFFFAOYSA-N    		 CC(C)Nc1nc(c(s1)C(=O)c2cccnc2)N; CC(C)Nc
    1sc(c(N)n1)C(=O)c2cccnc2; O=C(c1sc(nc1N)
    NC(C)C)c2cccnc2    		 [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
    347
    0A
    ZINC000001532515    		 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7-,1
    0-/m0/s1;
    UDMBCSSLTHHNCD-DEGSGYPDSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@H]3O[
    C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]3O; O=
    P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    )O)O)N; c1nc(c2c(n1)n(cn2)[C@@H]3[C@H]([
    C@H]([C@@H](O3)COP(=O)(O)O)O)O)N    		 L-ADENOSINE-5'-MONOPHOSPHATE
    348
    0A0
    ZINC000002516276    		 1 C5 H9 N O4 InChI=1S/C5H9NO4/c1-5(6,4
    (9)10)2-3(7)8/h2,6H2,1H3,
    (H,7,8)(H,9,10)/t5-/m0/s1;
    CWAYDJFPMMUKOI-YFKPBYRVSA-N    		 CC(CC(=O)O)(C(=O)O)N; C[C@](N)(CC(O)=O)C
    (O)=O; C[C](N)(CC(O)=O)C(O)=O; O=C(O)CC(
    N)(C(=O)O)C; C[C@](CC(=O)O)(C(=O)O)N    		 2-methyl-L-aspartic acid
    349
    0A1
    ZINC000000388371    		 4 C10 H13 N O3 InChI=1S/C10H13NO3/c1-14-
    8-4-2-7(3-5-8)6-9(11)10(1
    2)13/h2-5,9H,6,11H2,1H3,(
    H,12,13)/t9-/m0/s1;
    GEYBMYRBIABFTA-VIFPVBQESA-N    		 COc1ccc(C[C@H](N)C(O)=O)cc1; O=C(O)C(N)C
    c1ccc(OC)cc1; COc1ccc(cc1)CC(C(=O)O)N; C
    Oc1ccc(cc1)C[C@@H](C(=O)O)N; COc1ccc(C[C
    H](N)C(O)=O)cc1    		 O-methyl-L-tyrosine
    350
    0A2
    ZINC000263620915    		 0 C9 H24 B N2 O3 InChI=1S/C9H24BN2O3/c1-3-
    14-10(13,15-4-2)9(12)7-5-
    6-8-11/h9,13H,3-8,11-12H2
    ,1-2H3/q-1/t9-/m0/s1;
    PXBXSVLNVFCWMU-VIFPVBQESA-N    		 [B-]([C@H](CCCCN)N)(O)(OCC)OCC; CCO[B-](
    O)(OCC)[CH](N)CCCCN; CCO[B-](O)(OCC)[C@@
    H](N)CCCCN; [B-](C(CCCCN)N)(O)(OCC)OCC;
    O[B-](OCC)(OCC)C(N)CCCCN    		 [(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)
    351
    0A3    		 0 C14 H17 N5 O6 S2 InChI=1S/C14H17N5O6S2/c1-
    5-3-26-11(18-7(5)12(21)22
    )9(13(23)24)17-10(20)8(19
    -25-2)6-4-27-14(15)16-6/h
    4,9,11,18H,3H2,1-2H3,(H2,
    15,16)(H,17,20)(H,21,22)(
    H,23,24)/b19-8-/t9-,11+/m
    0/s1;
    WTIAJRXHONNHHK-KTFFUYHOSA-N    		 CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)/C(
    =N\OC)/c2csc(n2)N)C(=O)O; CO\N=C(/C(=O)N
    [C@@H]([C@@H]1NC(=C(C)CS1)C(O)=O)C(O)=O)
    c2csc(N)n2; CC1=C(NC(SC1)C(C(=O)O)NC(=O)
    C(=NOC)c2csc(n2)N)C(=O)O; CON=C(C(=O)N[C
    H]([CH]1NC(=C(C)CS1)C(O)=O)C(O)=O)c2csc(
    N)n2; O=C(O)C(NC(=O)/C(=N\OC)c1nc(sc1)N)
    C2SCC(=C(N2)C(=O)O)C    		 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    352
    0A4
    ZINC000058632653    		 0 C14 H14 N2 O5 S2 InChI=1S/C14H14N2O5S2/c1-
    7-6-23-12(16-10(7)13(18)1
    9)11(14(20)21)15-9(17)5-8
    -3-2-4-22-8/h2-4,11-12H,1
    ,5-6H2,(H,15,17)(H,18,19)
    (H,20,21)/t11-,12+/m0/s1;
    PYSTWTYTGVRHPO-NWDGAFQWSA-N    		 OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2SCC(=C)C(
    =N2)C(O)=O; O=C(O)C(NC(=O)Cc1sccc1)C2N=C
    (\C(=C)CS2)C(=O)O; C=C1CSC(N=C1C(=O)O)C(
    C(=O)O)NC(=O)Cc2cccs2; C=C1CS[C@@H](N=C1
    C(=O)O)[C@@H](C(=O)O)NC(=O)Cc2cccs2; OC(
    =O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCC(=C)C(
    =N2)C(O)=O    		 (2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    353
    0A5    		 0 C4 H7 Br O2 InChI=1S/C4H7BrO2/c5-3-1-
    2-4(6)7/h1-3H2,(H,6,7);
    GRHQDJDRGZFIPO-UHFFFAOYSA-N    		 OC(=O)CCCBr; C(CC(=O)O)CBr 4-bromobutanoic acid
    354
    0A6    		 0 C6 H10 O5 InChI=1S/C6H10O5/c1-2-11-
    6(10)4(7)3-5(8)9/h4,7H,2-
    3H2,1H3,(H,8,9)/t4-/m1/s1;
    FHHFKGGCXNOIAY-SCSAIBSYSA-N    		 CCOC(=O)[C@H](O)CC(O)=O; O=C(O)CC(O)C(=O
    )OCC; CCOC(=O)[C@@H](CC(=O)O)O; CCOC(=O)
    C(CC(=O)O)O; CCOC(=O)[CH](O)CC(O)=O    		 (3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid
    355
    0A7
    CHEMBL1229545
    ZINC000000265888    		 0 C9 H8 O4 InChI=1S/C9H8O4/c10-8(11)
    5-6-3-1-2-4-7(6)9(12)13/h
    1-4H,5H2,(H,10,11)(H,12,1
    3);
    ZHQLTKAVLJKSKR-UHFFFAOYSA-N    		 c1ccc(c(c1)CC(=O)O)C(=O)O; OC(=O)Cc1cccc
    c1C(O)=O; O=C(O)Cc1ccccc1C(=O)O    		 2-(carboxymethyl)benzoic acid
    356
    0A8
    ZINC000058632656    		 0 C6 H11 Cl N2 O3 S InChI=1S/C6H11ClN2O3S/c7-
    1-2-9-6(12)13-3-4(8)5(10)
    11/h4H,1-3,8H2,(H,9,12)(H
    ,10,11)/t4-/m0/s1;
    JFWAKRSZKNRPNA-BYPYZUCNSA-N    		 N[C@@H](CSC(=O)NCCCl)C(O)=O; O=C(O)C(N)C
    SC(=O)NCCCl; N[CH](CSC(=O)NCCCl)C(O)=O;
    C(CCl)NC(=O)SCC(C(=O)O)N; C(CCl)NC(=O)SC
    [C@@H](C(=O)O)N    		 S-[(2-chloroethyl)carbamoyl]-L-cysteine
    357
    0A9
    CHEMBL51969
    DB06838
    ZINC000019419113    		 7 C10 H13 N O2 InChI=1S/C10H13NO2/c1-13-
    10(12)9(11)7-8-5-3-2-4-6-
    8/h2-6,9H,7,11H2,1H3/t9-/
    m0/s1;
    VSDUZFOSJDMAFZ-VIFPVBQESA-N    		 COC(=O)[CH](N)Cc1ccccc1; COC(=O)[C@@H](N
    )Cc1ccccc1; COC(=O)[C@H](Cc1ccccc1)N; CO
    C(=O)C(Cc1ccccc1)N; O=C(OC)C(N)Cc1ccccc1    		 methyl L-phenylalaninate
    358
    0AA    		 0 C6 H13 N O2 InChI=1/C6H13NO2/c1-4(2)5
    (7)6(8)9-3/h4-5H,7H2,1-3H
    3/t5-/m0/s1;
    CEMZBWPSKYISTN-YFKPBYRVBU    		 CC(C)[C@@H](C(=O)OC)N; COC(=O)[CH](N)C(C
    )C; O=C(OC)C(N)C(C)C; COC(=O)[C@@H](N)C(
    C)C; CC(C)C(C(=O)OC)N    		 methyl L-valinate
    359
    0AB
    ZINC000058632658    		 0 C6 H9 N O2 InChI=1S/C6H9NO2/c1-4-2-3
    -9-6(8)5(4)7/h2-5H,7H2,1H
    3/t4-,5-/m0/s1;
    SBDJAXOULWQEQY-WHFBIAKZSA-N    		 CC1C=COC(=O)C1N; C[C@H]1C=COC(=O)[C@H]1N
    ; C[CH]1C=COC(=O)[CH]1N; O=C1OC=CC(C)C1N    		 (3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one
    360
    0AC    		 0 C12 H17 N O3 InChI=1S/C12H17NO3/c13-10
    (11(14)6-7-12(15)16)8-9-4
    -2-1-3-5-9/h1-5,10-11,14H
    ,6-8,13H2,(H,15,16)/t10-,
    11-/m0/s1;
    RZDSOGPADIZKDQ-QWRGUYRKSA-N    		 N[C@@H](Cc1ccccc1)[C@@H](O)CCC(O)=O; O=C
    (O)CCC(O)C(N)Cc1ccccc1; c1ccc(cc1)CC(C(C
    CC(=O)O)O)N; c1ccc(cc1)C[C@@H]([C@H](CCC
    (=O)O)O)N; N[CH](Cc1ccccc1)[CH](O)CCC(O)
    =O    		 (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid
    361
    0AD
    ZINC000038377606    		 0 C13 H20 N5 O7 P InChI=1S/C13H20N5O7P/c1-2
    -3-14-13-16-11-10(12(20)1
    7-13)15-6-18(11)9-4-7(19)
    8(25-9)5-24-26(21,22)23/h
    6-9,19H,2-5H2,1H3,(H2,21,
    22,23)(H2,14,16,17,20)/t7
    -,8+,9+/m0/s1;
    OWYUJGCLBCUIHH-DJLDLDEBSA-N    		 CCCNC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH
    ](CO[P](O)(O)=O)O3; CCCNC1=Nc2n(cnc2C(=O
    )N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)
    O3; O=C1c2ncn(c2N=C(NCCC)N1)C3OC(C(O)C3)
    COP(=O)(O)O; CCCNC1=Nc2c(ncn2C3CC(C(O3)C
    OP(=O)(O)O)O)C(=O)N1; CCCNC1=Nc2c(ncn2[C
    @H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)
    N1    		 2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate)
    362
    0AE    		 1 C37 H47 N6 O InChI=1S/C37H46N6O/c1-27(
    2)35-36(15-7-16-36)24-43(
    35)22-29-13-14-31-30(19-2
    9)11-6-12-32(31)39-23-37(
    44)17-8-18-42(25-37)34-20
    -33(40-26-41-34)38-21-28-
    9-4-3-5-10-28/h3-6,9-14,1
    9-20,26-27,35,39,44H,7-8,
    15-18,21-25H2,1-2H3,(H,38
    ,40,41)/p+1/t35-,37+/m0/s
    1;
    DAMVLLAQUZPVCW-YBZKQSBQSA-O    		 CC(C)[CH]1[NH+](Cc2ccc3c(NC[C]4(O)CCCN(C
    4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7;
    CC(C)[C@H]1C2(CCC2)C[NH+]1Cc3ccc4c(c3)c
    ccc4NC[C@@]5(CCCN(C5)c6cc(ncn6)NCc7ccccc
    7)O; CC(C)[C@@H]1[NH+](Cc2ccc3c(NC[C@]4(
    O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)C
    C17CCC7; CC(C)C1C2(CCC2)C[NH+]1Cc3ccc4c(
    c3)cccc4NCC5(CCCN(C5)c6cc(ncn6)NCc7ccccc
    7)O    		 (3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol
    363
    0AF
    ZINC000014982898    		 0 C11 H12 N2 O3 InChI=1S/C11H12N2O3/c12-8
    (11(15)16)4-6-5-13-10-7(6
    )2-1-3-9(10)14/h1-3,5,8,1
    3-14H,4,12H2,(H,15,16)/t8
    -/m0/s1;
    VQSRKJZICBNQJG-QMMMGPOBSA-N    		 c1cc2c(c[nH]c2c(c1)O)CC(C(=O)O)N; N[CH](
    Cc1c[nH]c2c(O)cccc12)C(O)=O; c1cc2c(c[nH
    ]c2c(c1)O)C[C@@H](C(=O)O)N; O=C(O)C(N)Cc
    2c1cccc(O)c1nc2; N[C@@H](Cc1c[nH]c2c(O)c
    ccc12)C(O)=O    		 7-hydroxy-L-tryptophan
    364
    0AG
    DB06839    		 0 C9 H17 N O4 InChI=1S/C9H17NO4/c1-4-14
    -9(13)10-7(8(11)12)5-6(2)
    3/h6-7H,4-5H2,1-3H3,(H,10
    ,13)(H,11,12)/t7-/m0/s1;
    WJYLMMNPQWEDQG-ZETCQYMHSA-N    		 CCOC(=O)N[C@@H](CC(C)C)C(O)=O; CCOC(=O)N
    [C@@H](CC(C)C)C(=O)O; CCOC(=O)N[CH](CC(C
    )C)C(O)=O; CCOC(=O)NC(CC(C)C)C(=O)O; O=C
    (OCC)NC(C(=O)O)CC(C)C    		 N-(ethoxycarbonyl)-L-leucine
    365
    0AH
    ZINC000058638351    		 0 C5 H8 Br N O4 InChI=1S/C5H8BrNO4/c6-1-4
    (8)11-2-3(7)5(9)10/h3H,1-
    2,7H2,(H,9,10)/t3-/m0/s1;
    PNOKHJAKXLINKP-VKHMYHEASA-N    		 N[C@@H](COC(=O)CBr)C(O)=O; N[CH](COC(=O)
    CBr)C(O)=O; C(C(C(=O)O)N)OC(=O)CBr; C([C
    @@H](C(=O)O)N)OC(=O)CBr; BrCC(=O)OCC(C(=
    O)O)N    		 O-(bromoacetyl)-L-serine
    366
    0AI
    ZINC000058638352    		 0 C9 H15 N O7 InChI=1S/C9H15NO7/c1-3(11
    )10-4-5(12)6(13)7(8(14)15
    )17-9(4)16-2/h4-7,9,12-13
    H,1-2H3,(H,10,11)(H,14,15
    )/t4-,5-,6-,7+,9+/m1/s1;
    HPXHVBAASZCSSR-LVAAGULDSA-N    		 O=C(O)C1OC(OC)C(NC(=O)C)C(O)C1O; CC(=O)N
    C1C(C(C(OC1OC)C(=O)O)O)O; CO[CH]1O[CH]([
    CH](O)[CH](O)[CH]1NC(C)=O)C(O)=O; CO[C@H
    ]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(C)=O)
    C(O)=O; CC(=O)N[C@@H]1[C@H]([C@H]([C@H](
    O[C@@H]1OC)C(=O)O)O)O    		 methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosiduronic acid
    367
    0AJ
    ZINC000032163169    		 0 C5 H12 S2 InChI=1S/C5H12S2/c1-4-7-5
    (2)6-3/h5H,4H2,1-3H3/t5-/
    m1/s1;
    RLVVEDPRNSYGPR-RXMQYKEDSA-N    		 CCS[C@H](C)SC; S(C)C(SCC)C; CCS[CH](C)SC
    ; CCSC(C)SC    		 (1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane
    368
    0AK
    ZINC000058631559    		 0 C6 H10 Cl N O4 InChI=1S/C6H10ClNO4/c7-1-
    2-12-5(9)3-4(8)6(10)11/h4
    H,1-3,8H2,(H,10,11)/t4-/m
    0/s1;
    TZDZYSQZECUBEP-BYPYZUCNSA-N    		 C(CCl)OC(=O)C[C@@H](C(=O)O)N; N[C@@H](CC
    (=O)OCCCl)C(O)=O; O=C(OCCCl)CC(N)C(=O)O;
    N[CH](CC(=O)OCCCl)C(O)=O; C(CCl)OC(=O)C
    C(C(=O)O)N    		 (2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid
    369
    0AL    		 0 C7 H15 O10 P InChI=1/C7H15O10P/c8-1-2(
    9)5-6(17-18(13,14)15)3(10
    )4(11)7(12)16-5/h2-12H,1H
    2,(H2,13,14,15)/t2-,3-,4+
    ,5-,6+,7-/m1/s1/f/h13-14H;
    JDFMKMOMBHLESC-ZXGHKZRODH    		 OC[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]
    1O[P](O)(O)=O; O=P(O)(O)OC1C(OC(O)C(O)C1
    O)C(O)CO; OC[C@@H](O)[C@H]1O[C@@H](O)[C@
    @H](O)[C@@H](O)[C@@H]1O[P](O)(O)=O; C(C(
    C1C(C(C(C(O1)O)O)O)OP(=O)(O)O)O)O; C([C@
    H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)
    O)O)O)OP(=O)(O)O)O)O    		 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose
    370
    0AM    		 0 C16 H26 N5 O6 P S2 InChI=1/C16H26N5O6PS2/c1-
    2-5-29-30-6-3-4-17-15-14-
    16(19-9-18-15)21(10-20-14
    )13-7-11(22)12(27-13)8-26
    -28(23,24)25/h9-13,22H,2-
    8H2,1H3,(H,17,18,19)(H2,2
    3,24,25)/t11-,12+,13+/m0/
    s1/f/h17,23-24H;
    NGHHQXIMUJEXSI-ZHKZWPBFDM    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCCSSCCC
    )CC3O; CCCSSCCCNc1ncnc2n(cnc12)[CH]3C[CH
    ](O)[CH](CO[P](O)(O)=O)O3; CCCSSCCCNc1c2
    c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O; CC
    CSSCCCNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C
    @H](O3)COP(=O)(O)O)O; CCCSSCCCNc1ncnc2n(
    cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=
    O)O3    		 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate)
    371
    0AN    		 2 C28 H26 Cl3 N3 O3 S InChI=1S/C28H26Cl3N3O3S/c
    29-21-14-22(30)16-24(15-2
    1)38(36,37)34-26-9-5-10-2
    7(34)28(35)33(18-23-7-3-4
    -13-32-23)17-20(26)12-11-
    19-6-1-2-8-25(19)31/h1-4,
    6-8,11-16,20,26-27H,5,9-1
    0,17-18H2/b12-11+/t20-,26
    +,27-/m0/s1;
    LZVLUVFCVSNKDX-MGLWIZITSA-N    		 c1ccc(c(c1)C=CC2CN(C(=O)C3CCCC2N3S(=O)(=
    O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl; c1ccc(c
    (c1)/C=C/[C@H]2CN(C(=O)[C@@H]3CCC[C@H]2N
    3S(=O)(=O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl;
    Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[C@@H]3CCC
    [C@H]2C(=O)N(C[C@@H]3/C=C/c4ccccc4Cl)Cc5
    ccccn5; Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[CH
    ]3CCC[CH]2C(=O)N(C[CH]3C=Cc4ccccc4Cl)Cc5
    ccccn5    		 (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
    372
    0AO
    ZINC000101279165    		 0 C13 H13 N O InChI=1S/C13H13NO/c14-12(
    9-15)8-11-6-3-5-10-4-1-2-
    7-13(10)11/h1-7,9,12H,8,1
    4H2/t12-/m0/s1;
    VDSBYCKQQBUKLD-LBPRGKRZSA-N    		 c1ccc2c(c1)cccc2C[C@@H](C=O)N; N[CH](Cc1
    cccc2ccccc12)C=O; O=CC(N)Cc2cccc1ccccc12
    ; N[C@@H](Cc1cccc2ccccc12)C=O; c1ccc2c(c
    1)cccc2CC(C=O)N    		 (2S)-2-amino-3-naphthalen-1-ylpropanal
    373
    0AP
    CHEMBL1229558    		 0 C9 H15 N3 O10 P2 InChI=1S/C9H15N3O10P2/c10
    -7-1-2-12(9(13)11-7)8-3-5
    (22-24(17,18)19)6(21-8)4-
    20-23(14,15)16/h1-2,5-6,8
    H,3-4H2,(H2,10,11,13)(H2,
    14,15,16)(H2,17,18,19)/t5
    -,6+,8+/m0/s1;
    PIILJQRMNSOCFD-SHYZEUOFSA-N    		 O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2)COP(
    =O)(O)O; C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O
    )(O)O)OP(=O)(O)O; C1[C@@H]([C@H](O[C@H]1
    N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)O;
    NC1=NC(=O)N(C=C1)[CH]2C[CH](O[P](O)(O)=O
    )[CH](CO[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1
    )[C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P](
    O)(O)=O)O2    		 2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)
    374
    0AR
    ZINC000004155291    		 0 C8 H16 N4 O3 InChI=1S/C8H16N4O3/c1-5(1
    3)12-8(10)11-4-2-3-6(9)7(
    14)15/h6H,2-4,9H2,1H3,(H,
    14,15)(H3,10,11,12,13)/t6
    -/m0/s1;
    IHBIRUKKKZVHQW-LURJTMIESA-N    		 CC(=O)NC(=N)NCCCC(C(=O)O)N; CC(=O)NC(=N)
    NCCC[C@H](N)C(O)=O; [H]/N=C(/NCCC[C@@H](
    C(=O)O)N)\NC(=O)C; CC(=O)NC(=N)NCCC[CH](
    N)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])NC(=O)C    		 N-[N-[(4S)-4-azanyl-5-hydroxy-5-oxo-pentyl]carbamimidoyl]ethanamide
    375
    0AS
    CHEMBL404313
    DB14054
    ZINC000008221271    		 1 C30 H48 O5 InChI=1S/C30H48O5/c1-17-9
    -12-30(25(34)35)14-13-28(
    5)19(23(30)18(17)2)7-8-22
    -26(3)15-20(32)24(33)27(4
    ,16-31)21(26)10-11-29(22,
    28)6/h7,17-18,20-24,31-33
    H,8-16H2,1-6H3,(H,34,35)/
    t17-,18+,20-,21-,22-,23+,
    24+,26+,27+,28-,29-,30+/m
    1/s1;
    JXSVIVRDWWRQRT-UYDOISQJSA-N    		 C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)C
    [CH](O)[CH](O)[C](C)(CO)[CH]5CC[C]34C)[C
    H]2[CH]1C)C(O)=O; C[C@@H]1CC[C@@]2(CC[C@
    ]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H
    ](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]
    2[C@H]1C)C(O)=O; O=C(O)C54C(C3=CCC1C(CCC
    2C1(C)CC(O)C(O)C2(C)CO)(C)C3(C)CC4)C(C)C
    (C)CC5; C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[
    C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]
    ([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(
    =O)O; CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C
    (C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O    		 asiatic acid;
    (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid
    376
    0AT    		 0 C8 H16 N O9 P InChI=1/C8H16NO9P/c1-3(10
    )9-5-7(12)6(11)4(18-8(5)1
    3)2-17-19(14,15)16/h4-8,1
    1-13H,2H2,1H3,(H,9,10)(H2
    ,14,15,16)/t4-,5-,6-,7-,8
    +/m1/s1/f/h9,14-15H;
    BRGMHAYQAZFZDJ-AYXGEMCZDW    		 CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]1O; CC(=O)NC1C(C(C(OC1O)COP(=O
    )(O)O)O)O; O=P(O)(O)OCC1OC(O)C(NC(=O)C)C
    (O)C1O; CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@@H]1O; CC(=O)N[C@
    @H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)
    (O)O)O)O    		 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyranose
    377
    0AU    		 0 C9 H12 I N2 O9 P InChI=1/C9H12IN2O9P/c10-3
    -1-12(9(16)11-7(3)15)8-6(
    14)5(13)4(21-8)2-20-22(17
    ,18)19/h1,4-6,8,13-14H,2H
    2,(H,11,15,16)(H2,17,18,1
    9)/t4-,5-,6-,8-/m1/s1/f/h
    11,17-18H;
    HXJLWCWPONZYNP-AKEJSHTLDN    		 IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O
    )(O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(
    O)=O)N2C=C(I)C(=O)NC2=O; O[C@H]1[C@@H](O
    )[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(I)C(
    =O)NC2=O; C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C
    OP(=O)(O)O)O)O)I; C1=C(C(=O)NC(=O)N1[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
    )I    		 5-iodouridine 5'-(dihydrogen phosphate)
    378
    0AV    		 0 C11 H16 N5 O7 P InChI=1/C11H16N5O7P/c1-21
    -8-7(17)5(2-22-24(18,19)2
    0)23-11(8)16-4-15-6-9(12)
    13-3-14-10(6)16/h3-5,7-8,
    11,17H,2H2,1H3,(H2,12,13,
    14)(H2,18,19,20)/t5-,7-,8
    -,11-/m1/s1/f/h18-19H,12H
    2;
    TVGFEBXIZUYVFR-XNALEWAGDG    		 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n
    2cnc3c(N)ncnc23; O=P(O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(OC)C3O; CO[C@@H]1[C@H](O)[C@
    @H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc2
    3; COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O
    )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c
    2ncnc3N)COP(=O)(O)O)O    		 2'-O-methyladenosine 5'-(dihydrogen phosphate)
    379
    0AW    		 15 C21 H19 N3 O2 S InChI=1S/C21H19N3O2S/c22-
    20(23)18-11-16(13-4-2-1-3
    -5-13)19(27-18)12-24-21(2
    5)15-6-7-17-14(10-15)8-9-
    26-17/h1-7,10-11H,8-9,12H
    2,(H3,22,23)(H,24,25);
    OKYRJCCVSZQTDE-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(sc2CNC(=O)c3ccc4c(c3)CCO4
    )C(=N)N; [H]/N=C(/c1cc(c(s1)CNC(=O)c2ccc
    3c(c2)CCO3)c4ccccc4)\N; NC(=N)c1sc(CNC(=
    O)c2ccc3OCCc3c2)c(c1)c4ccccc4    		 ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
    380
    0AX    		 1 C34 H42 N4 O6 InChI=1S/C34H42N4O6/c39-3
    0(34(43)36-21-23-12-5-2-6
    -13-23)26(19-25-15-9-17-3
    5-31(25)40)37-32(41)27(18
    -22-10-3-1-4-11-22)38-33(
    42)29-20-24-14-7-8-16-28(
    24)44-29/h2,5-8,12-14,16,
    20,22,25-27,30,39H,1,3-4,
    9-11,15,17-19,21H2,(H,35,
    40)(H,36,43)(H,37,41)(H,3
    8,42)/t25-,26-,27-,30+/m0
    /s1;
    QBWBVQMSMXVSSF-NJBJSMFESA-N    		 O[C@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H
    ](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc
    5ccccc5; c1ccc(cc1)CNC(=O)[C@@H]([C@H](C
    [C@@H]2CCCNC2=O)NC(=O)[C@H](CC3CCCCC3)NC
    (=O)c4cc5ccccc5o4)O; O[CH]([CH](C[CH]1CC
    CNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4c
    cccc4c3)C(=O)NCc5ccccc5; c1ccc(cc1)CNC(=
    O)C(C(CC2CCCNC2=O)NC(=O)C(CC3CCCCC3)NC(=
    O)c4cc5ccccc5o4)O    		 N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
    381
    0AY
    DB06840
    ZINC000169748490    		 0 C9 H23 B N2 O2 InChI=1S/C9H23BN2O2/c1-3-
    13-10(14-4-2)9(12)7-5-6-8
    -11/h9H,3-8,11-12H2,1-2H3
    /t9-/m0/s1;
    FYUGRVWDCBMIQX-VIFPVBQESA-N    		 CCOB(OCC)[CH](N)CCCCN; CCOB(OCC)[C@@H](N
    )CCCCN; O(B(OCC)C(N)CCCCN)CC; B(C(CCCCN)
    N)(OCC)OCC; B([C@H](CCCCN)N)(OCC)OCC    		 diethyl [(1R)-1,5-diaminopentyl]boronate
    382
    0AZ    		 0 C5 H9 N O3 InChI=1S/C5H9NO3/c7-3-1-4
    (5(8)9)6-2-3/h3-4,6-7H,1-
    2H2,(H,8,9)/t3-,4-/m1/s1;
    PMMYEEVYMWASQN-QWWZWVQMSA-N    		 C1C(CNC1C(=O)O)O; O[CH]1CN[CH](C1)C(O)=O
    ; O=C(O)C1NCC(O)C1; C1[C@H](CN[C@H]1C(=O
    )O)O; O[C@H]1CN[C@H](C1)C(O)=O    		 (4R)-4-hydroxy-D-proline
    383
    0B0    		 1 C22 H26 N6 O InChI=1S/C22H26N6O/c29-22
    -19(26-16-6-2-1-3-7-16)9-
    5-13-28(22)17-8-4-12-27(1
    4-17)21-18-10-11-23-20(18
    )24-15-25-21/h1-3,6-7,10-
    11,15,17,19,26H,4-5,8-9,1
    2-14H2,(H,23,24,25)/t17-,
    19-/m1/s1;
    BYRYLAFNCJLOIQ-IEBWSBKVSA-N    		 c1ccc(cc1)NC2CCCN(C2=O)C3CCCN(C3)c4c5cc[
    nH]c5ncn4; c1ccc(cc1)N[C@@H]2CCCN(C2=O)[
    C@@H]3CCCN(C3)c4c5cc[nH]c5ncn4; O=C1C(CC
    CN1C1CN(CCC1)c1ncnc2[NH]ccc21)Nc1ccccc1;
    O=C1[CH](CCCN1[CH]2CCCN(C2)c3ncnc4[nH]c
    cc34)Nc5ccccc5; O=C1[C@@H](CCCN1[C@@H]2C
    CCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5    		 (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one
    384
    0B1
    CHEMBL2169933
    ZINC000095557316    		 1 C21 H21 N3 O2 InChI=1S/C21H21N3O2/c1-24
    -20(25)12-19(23-21(24)22)
    18-11-17(18)15-7-3-5-13(9
    -15)14-6-4-8-16(10-14)26-
    2/h3-10,12,17-18H,11H2,1-
    2H3,(H2,22,23)/t17-,18-/m
    0/s1;
    QECXNBWGUGUPSI-ROUUACIJSA-N    		 CN1C(=O)C=C(N=C1N)C2CC2c3cccc(c3)c4cccc(
    c4)OC; COc1cccc(c1)c2cccc(c2)[CH]3C[CH]3
    C4=CC(=O)N(C)C(=N4)N; O=C1C=C(N=C(N)N1C)
    C4CC4c3cccc(c2cccc(OC)c2)c3; CN1C(=O)C=C
    (N=C1N)[C@H]2C[C@H]2c3cccc(c3)c4cccc(c4)
    OC; COc1cccc(c1)c2cccc(c2)[C@@H]3C[C@@H]
    3C4=CC(=O)N(C)C(=N4)N    		 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one
    385
    0B2
    ZINC000098207783    		 0 C12 H23 N O2 InChI=1S/C12H23NO2/c1-9(8
    -14)12(15)11(13)7-10-5-3-
    2-4-6-10/h9-11,14H,2-8,13
    H2,1H3/t9-,11+/m1/s1;
    OEWIJBYSGPNZTD-KOLCDFICSA-N    		 C[C@H](CO)C(=O)[C@H](CC1CCCCC1)N; CC(CO)
    C(=O)C(CC1CCCCC1)N; O=C(C(N)CC1CCCCC1)C(
    C)CO; C[C@H](CO)C(=O)[C@@H](N)CC1CCCCC1;
    C[CH](CO)C(=O)[CH](N)CC1CCCCC1    		 (2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3-one
    386
    0B3
    CHEMBL3040447
    ZINC000028827218    		 1 C14 H19 N3 O InChI=1S/C14H19N3O/c1-14(
    9-8-11-6-4-3-5-7-11)10-12
    (18)17(2)13(15)16-14/h3-7
    H,8-10H2,1-2H3,(H2,15,16)
    /t14-/m1/s1;
    NHJCZSSEYRWDOJ-CQSZACIVSA-N    		 C[C@]1(CC(=O)N(C(=N1)N)C)CCc2ccccc2; O=C
    2N(C(=NC(CCc1ccccc1)(C2)C)N)C; CN1C(=O)C
    [C](C)(CCc2ccccc2)N=C1N; CN1C(=O)C[C@@](
    C)(CCc2ccccc2)N=C1N; CC1(CC(=O)N(C(=N1)N
    )C)CCc2ccccc2    		 (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one
    387
    0B4
    CHEMBL3040534
    ZINC000095920555    		 1 C15 H19 N3 O InChI=1S/C15H19N3O/c1-15(
    9-13(19)18(2)14(16)17-15)
    12-8-11(12)10-6-4-3-5-7-1
    0/h3-7,11-12H,8-9H2,1-2H3
    ,(H2,16,17)/t11-,12+,15-/
    m0/s1;
    YBXYDJCRBQOXMI-ZOWXZIJZSA-N    		 C[C@]1(CC(=O)N(C(=N1)N)C)[C@@H]2C[C@H]2c
    3ccccc3; CC1(CC(=O)N(C(=N1)N)C)C2CC2c3cc
    ccc3; CN1C(=O)C[C](C)(N=C1N)[CH]2C[CH]2c
    3ccccc3; CN1C(=O)C[C@](C)(N=C1N)[C@@H]2C
    [C@H]2c3ccccc3; O=C3N(C(=NC(C2CC2c1ccccc
    1)(C3)C)N)C    		 (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one
    388
    0B5
    CHEMBL4226994    		 1 C19 H18 F5 N5 O3 InChI=1S/C19H18F5N5O3/c1-
    18(14(22)15(19(2,23)24)32
    -17(25)29-18)10-5-9(3-4-1
    1(10)21)28-16(30)12-6-27-
    13(7-26-12)31-8-20/h3-7,1
    4-15H,8H2,1-2H3,(H2,25,29
    )(H,28,30)/t14-,15-,18+/m
    0/s1;
    DKIWJWSKVCKJPV-RLFYNMQTSA-N    		 CC1(C(C(OC(=N1)N)C(C)(F)F)F)c2cc(ccc2F)N
    C(=O)c3cnc(cn3)OCF; CC(F)(F)[C@H]1OC(=N[
    C@@](C)([C@H]1F)c2cc(NC(=O)c3cnc(OCF)cn3
    )ccc2F)N; C[C@]1([C@H]([C@H](OC(=N1)N)C(
    C)(F)F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF;
    CC(F)(F)[CH]1OC(=N[C](C)([CH]1F)c2cc(NC
    (=O)c3cnc(OCF)cn3)ccc2F)N    		 ~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    389
    0B6
    CHEMBL4213486    		 1 C19 H15 F2 N5 O2 InChI=1S/C19H15F2N5O2/c1-
    19(7-13(8-20)28-18(23)26-
    19)14-6-12(3-4-15(14)21)2
    5-17(27)16-5-2-11(9-22)10
    -24-16/h2-7,10H,8H2,1H3,(
    H2,23,26)(H,25,27)/t19-/m
    0/s1;
    ORHZQSYKGHHDOP-IBGZPJMESA-N    		 C[C@]1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O)
    c3ccc(cn3)C#N; C[C]1(C=C(CF)OC(=N1)N)c2c
    c(NC(=O)c3ccc(cn3)C#N)ccc2F; C[C@]1(C=C(
    CF)OC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc
    2F; CC1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O
    )c3ccc(cn3)C#N    		 ~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
    390
    0B7    		 7 C21 H18 N4 O S InChI=1S/C21H18N4OS/c22-2
    0(23)18-11-16(13-4-2-1-3-
    5-13)19(27-18)12-25-21(26
    )15-7-6-14-8-9-24-17(14)1
    0-15/h1-11,24H,12H2,(H3,2
    2,23)(H,25,26);
    AWDSOCIOIXYPGZ-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(sc2CNC(=O)c3ccc4cc[nH]c4c
    3)C(=N)N; NC(=N)c1sc(CNC(=O)c2ccc3cc[nH]
    c3c2)c(c1)c4ccccc4; [H]/N=C(/c1cc(c(s1)C
    NC(=O)c2ccc3cc[nH]c3c2)c4ccccc4)\N    		 ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1~{H}-indole-6-carboxamide
    391
    0B8    		 1 C37 H30 N2 O8 InChI=1S/C37H30N2O8/c1-20
    -24(35(43)34-27(40)7-4-8-
    28(34)41)14-15-26-31(20)3
    6(44)39(37(45)38(26)2)19-
    30(42)47-18-17-46-29-16-1
    2-23-10-9-21-5-3-6-22-11-
    13-25(29)33(23)32(21)22/h
    3,5-6,9-16,40H,4,7-8,17-1
    9H2,1-2H3;
    VGRDNFRONVWWKB-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)OCCOc3c
    cc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)
    O; CN1C(=O)N(CC(=O)OCCOc2ccc3ccc4cccc5cc
    c2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)C
    CCC7=O    		 2-pyren-1-yloxyethyl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate
    392
    0B9
    CHEMBL5205957    		 1 C22 H24 Cl F N6 O InChI=1S/C22H24ClFN6O/c23
    -14-8-15(24)10-17(9-14)28
    -19(13-3-4-13)22(31)29-16
    -2-1-7-30(11-16)21-18-5-6
    -25-20(18)26-12-27-21/h5-
    6,8-10,12-13,16,19,28H,1-
    4,7,11H2,(H,29,31)(H,25,2
    6,27)/t16-,19-/m1/s1;
    OETOLISJTPMUFM-VQIMIIECSA-N    		 c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)NC(=O)[C
    @@H](C4CC4)Nc5cc(cc(c5)Cl)F; Fc1cc(Cl)cc
    (N[CH](C2CC2)C(=O)N[CH]3CCCN(C3)c4ncnc5[
    nH]ccc45)c1; Fc1cc(cc(Cl)c1)NC(C1CC1)C(=
    O)NC1CCCN(C1)c1ncnc2[NH]ccc12; Fc1cc(Cl)
    cc(N[C@H](C2CC2)C(=O)N[C@@H]3CCCN(C3)c4n
    cnc5[nH]ccc45)c1; c1c[nH]c2c1c(ncn2)N3CC
    CC(C3)NC(=O)C(C4CC4)Nc5cc(cc(c5)Cl)F    		 (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
    393
    0BA    		 1 C29 H38 N6 O3 InChI=1S/C29H38N6O3/c1-19
    (2)24-28(8-3-9-28)16-35(2
    4)14-20-5-6-21(23(36)13-2
    0)27(37)31-15-29(38)10-4-
    12-34(17-29)26-22-7-11-30
    -25(22)32-18-33-26/h5-7,1
    1,13,18-19,24,36,38H,3-4,
    8-10,12,14-17H2,1-2H3,(H,
    31,37)(H,30,32,33)/t24-,2
    9+/m0/s1;
    KWHHOOQYPVRBOP-PWUYWRBVSA-N    		 CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C(=O)NC[C@]3
    (O)CCCN(C3)c4ncnc5[nH]ccc45)CC16CCC6; CC
    (C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CC
    CN(C3)c4ncnc5[nH]ccc45)CC16CCC6; CC(C)C1
    C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NCC4(CCCN(
    C4)c5c6cc[nH]c6ncn5)O; CC(C)[C@H]1C2(CCC
    2)CN1Cc3ccc(c(c3)O)C(=O)NC[C@@]4(CCCN(C4
    )c5c6cc[nH]c6ncn5)O    		 2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
    394
    0BB
    CHEMBL1807643
    ZINC000072178162    		 1 C21 H20 N2 O3 S InChI=1S/C21H20N2O3S/c1-1
    4-6-4-9-18-20(14)15(13-27
    -18)12-23-17-8-3-2-7-16(1
    7)22(21(23)26)11-5-10-19(
    24)25/h2-4,6-9,13H,5,10-1
    2H2,1H3,(H,24,25);
    WYBNXPWKJQJMLG-UHFFFAOYSA-N    		 Cc1cccc2scc(CN3C(=O)N(CCCC(O)=O)c4ccccc3
    4)c12; O=C(O)CCCN2c1ccccc1N(C2=O)Cc3c4c(
    cccc4sc3)C; Cc1cccc2c1c(cs2)CN3c4ccccc4N
    (C3=O)CCCC(=O)O    		 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid
    395
    0BC
    CHEMBL4210443    		 2 C21 H18 N6 O3 S InChI=1S/C21H18N6O3S/c1-3
    -30-19-5-4-13(12(2)28)9-1
    7(19)23-21(29)16-7-14(18-
    10-31-11-22-18)6-15(8-16)
    20-24-26-27-25-20/h4-11H,
    3H2,1-2H3,(H,23,29)(H,24,
    25,26,27);
    BCRZPXIIINLQPD-UHFFFAOYSA-N    		 CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)
    c4cscn4)C(C)=O; CCOc1ccc(cc1NC(=O)c2cc(c
    c(c2)c3n[nH]nn3)c4cscn4)C(=O)C    		 ~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
    396
    0BD
    ZINC000058632489    		 2 C21 H40 O11 InChI=1S/C21H40O11/c1-9(2
    )5-11(6-10(3)4)29-20-18(2
    8)16(26)19(13(8-23)31-20)
    32-21-17(27)15(25)14(24)1
    2(7-22)30-21/h9-28H,5-8H2
    ,1-4H3/t12-,13+,14+,15-,1
    6+,17-,18+,19+,20+,21+/m0
    /s1;
    RCXNRCWFTSDLDY-RDEKNSNJSA-N    		 CC(C)CC(CC(C)C)O[CH]1O[CH](CO)[CH](O[CH]
    2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[C
    H]1O; CC(C)CC(CC(C)C)O[C@@H]1O[C@H](CO)[
    C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O
    )[C@@H]2O)[C@H](O)[C@H]1O; CC(C)CC(CC(C)
    C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO
    )O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO
    )O)O)O)O)O; CC(C)CC(CC(C)C)OC1C(C(C(C(O1
    )CO)OC2C(C(C(C(O2)CO)O)O)O)O)O    		 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside;
    2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside
    397
    0BE    		 3 Be InChI=1S/Be/q+2;
    PWOSZCQLSAMRQW-UHFFFAOYSA-N    		 [Be+2]; [Be++] BERYLLIUM
    398
    0BF
    CHEMBL5075017    		 6 C24 H23 Cl N2 O3 S InChI=1S/C24H23ClN2O3S/c2
    5-14-22(28)26-12-10-24(11
    -13-26)27(23(29)16-31-24)
    15-18-8-9-21(30-18)20-7-3
    -5-17-4-1-2-6-19(17)20/h1
    -9H,10-16H2;
    CQONNOYAHGRTDI-UHFFFAOYSA-N    		 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4
    cccc5ccccc45; c1ccc2c(c1)cccc2c3ccc(o3)C
    N4C(=O)CSC45CCN(CC5)C(=O)CCl    		 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
    399
    0BG    		 1 C17 H20 N6 O InChI=1S/C17H20N6O/c1-23(
    17-14-7-8-19-16(14)21-12-
    22-17)10-9-18-15(24)11-20
    -13-5-3-2-4-6-13/h2-8,12,
    20H,9-11H2,1H3,(H,18,24)(
    H,19,21,22);
    IALQDQHYKWZILI-UHFFFAOYSA-N    		 O=C(CNc1ccccc1)NCCN(C)c1ncnc2[NH]ccc21;
    CN(CCNC(=O)CNc1ccccc1)c2c3cc[nH]c3ncn2;
    CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23    		 N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide
    400
    0BH    		 1 C36 H44 N6 O3 S InChI=1S/C36H44N6O3S/c1-2
    4(2)33-35(11-4-12-35)21-4
    2(33)19-25-8-9-28(29(43)1
    6-25)34(44)38-20-36(45)13
    -5-14-41(22-36)32-17-31(3
    9-23-40-32)37-18-26-6-3-7
    -30-27(26)10-15-46-30/h3,
    6-10,15-17,23-24,33,43,45
    H,4-5,11-14,18-22H2,1-2H3
    ,(H,38,44)(H,37,39,40)/t3
    3-,36+/m0/s1;
    FQPKMDSGULSMPX-MSEJLTFDSA-N    		 CC(C)C1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NCC
    4(CCCN(C4)c5cc(ncn5)NCc6cccc7c6ccs7)O; C
    C(C)[C@H]1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)
    NC[C@@]4(CCCN(C4)c5cc(ncn5)NCc6cccc7c6cc
    s7)O; CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[
    C]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4)
    CC17CCC7; CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C(
    =O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc6sccc5
    6)ncn4)CC17CCC7    		 N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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