 | | 3MU | | Name: | 3-methyluridine 5'-(dihydrogen phosphate) | | Formula: | C10 H15 N2 O9 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)N(C(=O)C=C1)C)C(O)C2O | | InChi: | InChI=1S/C10H15N2O9P/c1-11-6(13)2-3-12(10(11)16)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,14-15H,4H2,1H3,(H2,17,18,19)/t5-,7-,8-,9-/m1/s1 | | Definition date: | 2011-01-18 | | Last modified: | 2011-12-06 | | Identifier: | 3-methyluridine 5'-(dihydrogen phosphate) |
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 | | N68 | | Name: | 6-aminohexyl dihydrogen phosphate | | Formula: | C6 H16 N O4 P | | SMILES: | O=P(OCCCCCCN)(O)O | | InChi: | InChI=1S/C6H16NO4P/c7-5-3-1-2-4-6-11-12(8,9)10/h1-7H2,(H2,8,9,10) | | Definition date: | 2011-05-31 | | Last modified: | 2011-12-02 | | Identifier: | 6-aminohexyl dihydrogen phosphate |
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 | | XPO | | Name: | formyl phosphate | | Formula: | C H3 O5 P | | SMILES: | O[P](O)(=O)OC=O | | InChi: | InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5) | | Definition date: | 2011-04-05 | | Last modified: | 2011-12-02 | | Identifier: | phosphono methanoate |
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 | | TAE | | Name: | N1-[(E)-4-DIHYDROXYPHOSPHONYL-BUT-2-ENYL]-THYMINE | | Formula: | C9 H14 N2 O8 P2 | | SMILES: | CC1=CN(CC=CC[P](O)(=O)O[P](O)(O)=O)C(=O)NC1=O | | InChi: | InChI=1S/C9H14N2O8P2/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-20(14,15)19-21(16,17)18/h2-3,6H,4-5H2,1H3,(H,14,15)(H,10,12,13)(H2,16,17,18)/b3-2+ | | Definition date: | 2010-11-08 | | Last modified: | 2011-12-02 | | Identifier: | [(E)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]-phosphonooxy-phosphinic acid |
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 | | RB9 | | Name: | N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide | | Formula: | C30 H28 N4 O2 S | | SMILES: | O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CNCCc5c4ccccc4nc5 | | InChi: | InChI=1S/C30H28N4O2S/c35-27(19-31-16-15-23-18-32-26-14-8-7-13-24(23)26)34-30-28(25(20-37-30)22-11-5-2-6-12-22)29(36)33-17-21-9-3-1-4-10-21/h1-14,18,20,31-32H,15-17,19H2,(H,33,36)(H,34,35) | | Definition date: | 2010-12-16 | | Last modified: | 2011-12-02 | | Identifier: | N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide |
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 | | 3SE | | Name: | 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one | | Formula: | C14 H15 F3 N4 O2 S | | SMILES: | FC(F)(F)CCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3 | | InChi: | InChI=1S/C14H15F3N4O2S/c15-14(16,17)4-1-10(22)21-6-2-9(3-7-21)12-19-11(20-23-12)13-18-5-8-24-13/h5,8-9H,1-4,6-7H2 | | Definition date: | 2011-07-20 | | Last modified: | 2011-12-02 | | Identifier: | 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one |
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 | | 3SF | | Name: | 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one | | Formula: | C15 H17 F3 N4 O2 S | | SMILES: | FC(F)(F)CCCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3 | | InChi: | InChI=1S/C15H17F3N4O2S/c16-15(17,18)5-1-2-11(23)22-7-3-10(4-8-22)13-20-12(21-24-13)14-19-6-9-25-14/h6,9-10H,1-5,7-8H2 | | Definition date: | 2011-06-16 | | Last modified: | 2011-12-02 | | Identifier: | 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one |
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 | | 08E | | Name: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid | | Formula: | C20 H15 Cl N4 O3 | | SMILES: | O=C4NC=CC=C4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccnc(N)c3 | | InChi: | InChI=1S/C20H15ClN4O3/c21-12-3-4-15-14(9-12)17(13-2-1-6-24-19(13)26)18(20(27)28)25(15)10-11-5-7-23-16(22)8-11/h1-9H,10H2,(H2,22,23)(H,24,26)(H,27,28) | | Definition date: | 2011-10-13 | | Last modified: | 2011-12-02 | | Identifier: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid |
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 | | 08F | | Name: | 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 | | Formula: | C27 H23 Cl N6 O6 S2 | | SMILES: | O=S(=O)(Nc1cc(ccc1)S(=O)(=O)NC(=O)c3c(c2cc(Cl)ccc2n3Cc4ccnc(N)c4)C5=CC=CNC5=O)C | | InChi: | InChI=1S/C27H23ClN6O6S2/c1-41(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) | | Definition date: | 2011-10-13 | | Last modified: | 2011-12-02 | | Identifier: | 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 |
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 | | RX6 | | Name: | methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate | | Formula: | C26 H41 Cl N4 O5 | | SMILES: | Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NC(CC2CCCOC2)CNC)C3 | | InChi: | InChI=1S/C26H41ClN4O5/c1-28-16-23(14-19-6-5-12-35-18-19)30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 | | Definition date: | 2011-02-14 | | Last modified: | 2011-11-25 | | Identifier: | methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate |
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 | | DH8 | | Name: | (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate | | Formula: | C27 H34 N2 O8 | | SMILES: | O=C(OC6C7C5C(=C/C)C(OC1OC(C(O)C(O)C1O)CO)N4C7CC63c2ccccc2NC3C4C5)C | | InChi: | InChI=1S/C27H34N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-26,28,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+/m0/s1 | | Definition date: | 2011-11-10 | | Last modified: | 2011-11-25 | | Identifier: | (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate |
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 | | 0TP | | Name: | 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide | | Formula: | C19 H20 N4 O2 S | | SMILES: | O=C(c2c1sc(cc1c(nc2)N)c4ccc(N3CCOCC3)cc4)NC | | InChi: | InChI=1S/C19H20N4O2S/c1-21-19(24)15-11-22-18(20)14-10-16(26-17(14)15)12-2-4-13(5-3-12)23-6-8-25-9-7-23/h2-5,10-11H,6-9H2,1H3,(H2,20,22)(H,21,24) | | Definition date: | 2011-09-09 | | Last modified: | 2011-11-25 | | Identifier: | 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide |
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 | | FNA | | Name: | N-phenylnaphthalen-1-amine | | Formula: | C16 H13 N | | SMILES: | c3c(Nc1ccccc1)c2ccccc2cc3 | | InChi: | InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H | | Definition date: | 2011-05-17 | | Last modified: | 2011-11-25 | | Identifier: | N-phenylnaphthalen-1-amine |
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 | | G2Q | | Name: | GUANOSINE DIPHOSPHATE RIBOSE | | Formula: | C15 H23 N5 O14 P2 | | SMILES: | O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n2cnc3c2NC(=NC3=O)N)C(O)C4O | | InChi: | InChI=1S/C15H23N5O14P2/c16-15-18-12-8(13(25)19-15)17-4-20(12)14-11(24)10(23)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(22)5(21)1-30-6/h4-7,9-11,14,21-24H,1-3H2,(H,26,27)(H,28,29)(H3,16,18,19,25)/t5-,6+,7+,9-,10+,11+,14+/m0/s1 | | Definition date: | 2011-08-24 | | Last modified: | 2011-11-25 | | Identifier: | [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | 07U | | Name: | 2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine | | Formula: | C17 H19 N5 | | SMILES: | n2cc1cc(nc(c1cc2)NCC(N)(C)C)c3ccncc3 | | InChi: | 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) | | Definition date: | 2011-10-06 | | Last modified: | 2011-11-25 | | Identifier: | 2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine |
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 | | YJC | | Name: | (4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide | | Formula: | C25 H25 Cl2 N3 O4 S | | SMILES: | O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5 | | InChi: | InChI=1S/C25H25Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1 | | Definition date: | 2011-05-19 | | Last modified: | 2011-11-21 | | Identifier: | (4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide |
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 | | PMJ | | Name: | N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide | | Formula: | C23 H32 N8 O4 S | | SMILES: | O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)CCCNC(=[N@H])N)Cc2ccccc2 | | InChi: | InChI=1S/C23H32N8O4S/c24-21(25)18-10-8-16(9-11-18)13-29-20(32)14-30-22(33)19(7-4-12-28-23(26)27)31-36(34,35)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,31H,4,7,12-15H2,(H3,24,25)(H,29,32)(H,30,33)(H4,26,27,28)/t19-/m1/s1 | | Definition date: | 2010-11-22 | | Last modified: | 2011-11-18 | | Identifier: | N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide |
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 | | MKY | | Name: | ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate | | Formula: | C12 H14 N4 O3 S | | SMILES: | O=C(OCC)CN1c2ccc(O)cc2SC1=N/C(=[N@H])N | | InChi: | InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12- | | Definition date: | 2010-11-24 | | Last modified: | 2011-11-18 | | Identifier: | ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate |
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 | | 082 | | Name: | (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 | | Formula: | C26 H20 N4 O6 | | SMILES: | O=C1NC(=O)OC1(c2cccc(c2)CN6c3ccccc3N(c5noc4cc(OC)ccc45)C6=O)C | | InChi: | 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-/m1/s1 | | Definition date: | 2011-10-10 | | Last modified: | 2011-11-18 | | Identifier: | (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 |
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 | | 08K | | Name: | 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine | | Formula: | C17 H14 Cl N5 | | SMILES: | Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C | | InChi: | 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 | | Definition date: | 2011-10-13 | | Last modified: | 2011-11-18 | | Identifier: | 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine |
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 | | JMQ | | Name: | 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one | | Formula: | C12 H16 N4 O4 | | SMILES: | O=C2NC=Nc1c(cnc12)CN3C(C(O)C(O)C3)CO | | InChi: | InChI=1S/C12H16N4O4/c17-4-7-11(19)8(18)3-16(7)2-6-1-13-10-9(6)14-5-15-12(10)20/h1,5,7-8,11,13,17-19H,2-4H2,(H,14,15,20)/t7-,8+,11-/m1/s1 | | Definition date: | 2008-10-02 | | Last modified: | 2011-11-17 | | Identifier: | 7-{[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
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 | | BPB | | Name: | BACTERIOPHEOPHYTIN B | | Formula: | C55 H74 N4 O6 | | SMILES: | O=C(OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c4nc(cc1c(c(C(=O)C)c(n1)cc5nc(cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)/C(=C/C)C5C)C)C6C | | InChi: | InChI=1S/C55H74N4O6/c1-13-39-34(7)41-29-46-48(38(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(39)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/h13,25,27-32,34-35,40,51,57,59H,14-24,26H2,1-12H3/b33-25+,39-13+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,40+,51-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-11-17 | | Identifier: | methyl (3S,4S,13R,14E,21R)-9-acetyl-14-ethylidene-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate |
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 | | GGG | | Name: | glycylglycylglycine | | Formula: | C6 H11 N3 O4 | | SMILES: | O=C(NCC(=O)O)CNC(=O)CN | | InChi: | InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13) | | Definition date: | 2009-06-09 | | Last modified: | 2011-11-17 | | Identifier: | glycylglycylglycine |
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 | | 27U | | Name: | N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide | | Formula: | C22 H26 N4 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCc2ccccc2)CCC3 | | InChi: | InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1 | | Definition date: | 2008-02-11 | | Last modified: | 2011-11-17 | | Identifier: | N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide |
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 | | NLD | | Name: | NICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE | | Formula: | C17 H25 N3 O3 | | SMILES: | O=C(NCC)CCC(=O)OCC2C(c1cccnc1)N(C)CC2 | | InChi: | InChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21)/t14-,17-/m0/s1 | | Definition date: | 2011-05-27 | | Last modified: | 2011-11-11 | | Identifier: | [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate |
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