 | | M42 | | Name: | 6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one | | Formula: | C11 H9 N O3 | | SMILES: | O=C1C=C(c3c(N1)c2OCOc2cc3)C | | InChi: | InChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13) | | Definition date: | 2010-06-29 | | Last modified: | 2012-01-06 | | Identifier: | 6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one |
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 | | 08W | | Name: | N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide | | Formula: | C15 H13 F3 N6 O5 S | | SMILES: | O=C(NC)c3ncn(c2c(cc1c(C(=O)N(C(=O)N1)NS(=O)(=O)C)c2)C(F)(F)F)c3 | | InChi: | 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)22-30(2,28)29/h3-6,22H,1-2H3,(H,19,25)(H,21,27) | | Definition date: | 2011-10-26 | | Last modified: | 2012-01-06 | | Identifier: | N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide |
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 | | TSL | | Name: | TRANS-ENAMINE INTERMEDIATE OF SULBACTAM | | Formula: | C8 H13 N O5 S | | SMILES: | O=S(O)C(C(NC=CC=O)C(=O)O)(C)C | | InChi: | InChI=1S/C8H13NO5S/c1-8(2,15(13)14)6(7(11)12)9-4-3-5-10/h3-6,9H,1-2H3,(H,11,12)(H,13,14)/b4-3+/t6-/m0/s1 | | Definition date: | 2005-07-28 | | Last modified: | 2012-01-05 | | Identifier: | N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine |
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 | | 45U | | Name: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide | | Formula: | C20 H28 N4 O3 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)COC2CCCC2)CCC3 | | InChi: | InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1 | | Definition date: | 2007-11-29 | | Last modified: | 2012-01-05 | | Identifier: | N-(4-carbamimidoylbenzyl)-1-[(cyclopentyloxy)acetyl]-L-prolinamide |
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 | | 46U | | Name: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide | | Formula: | C21 H30 N4 O3 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)COC2CCCCC2)CCC3 | | InChi: | InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1 | | Definition date: | 2007-11-29 | | Last modified: | 2012-01-05 | | Identifier: | N-(4-carbamimidoylbenzyl)-1-[(cyclohexyloxy)acetyl]-L-prolinamide |
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 | | 49U | | Name: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide | | Formula: | C21 H30 N4 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCC2CCCC2)CCC3 | | InChi: | InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1 | | Definition date: | 2007-11-29 | | Last modified: | 2012-01-05 | | Identifier: | N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)-L-prolinamide |
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 | | 2XY | | Name: | N-[2-nitro-4-(trifluoromethyl)phenyl]morpholin-4-amine | | Formula: | C11 H12 F3 N3 O3 | | SMILES: | [O-][N+](=O)c1cc(ccc1NN2CCOCC2)C(F)(F)F | | InChi: | InChI=1S/C11H12F3N3O3/c12-11(13,14)8-1-2-9(10(7-8)17(18)19)15-16-3-5-20-6-4-16/h1-2,7,15H,3-6H2 | | Definition date: | 2008-10-31 | | Last modified: | 2012-01-05 |
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 | | 31U | | Name: | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C19 H29 N5 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC(C)C)CCC2 | | InChi: | InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1 | | Definition date: | 2008-05-07 | | Last modified: | 2012-01-05 | | Identifier: | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | 32U | | Name: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide | | Formula: | C22 H28 N5 O2 | | SMILES: | O=C(NCc1ccc(C(=[NH2+])N)cc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 | | InChi: | InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/t18-,19+/m1/s1 | | Definition date: | 2007-11-22 | | Last modified: | 2012-01-05 | | Identifier: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide |
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 | | 33U | | Name: | beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C28 H31 N5 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4 | | InChi: | InChI=1S/C28H31N5O2/c29-25(24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(35)33-17-7-12-23(33)27(34)32-18-19-13-15-22(16-14-19)26(30)31/h1-6,8-11,13-16,23-25H,7,12,17-18,29H2,(H3,30,31)(H,32,34)/t23-,25+/m0/s1 | | Definition date: | 2008-05-12 | | Last modified: | 2012-01-05 | | Identifier: | beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | 34P | | Name: | N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE | | Formula: | C21 H32 N6 O4 S | | SMILES: | O=C(NCc1nc(cs1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3 | | InChi: | InChI=1S/C21H32N6O4S/c22-19(23)15-12-32-17(26-15)10-25-20(30)16-7-4-8-27(16)21(31)14(24-11-18(28)29)9-13-5-2-1-3-6-13/h12-14,16,24H,1-11H2,(H3,22,23)(H,25,30)(H,28,29)/t14-,16+/m1/s1 | | Definition date: | 2006-01-06 | | Last modified: | 2012-01-05 | | Identifier: | N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide |
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 | | 389 | | Name: | L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide | | Formula: | C27 H36 N4 O3 | | SMILES: | CC(C)[CH](NC(=O)[CH](C)N)C(=O)N1CCC[CH]1C(=O)NCC(c2ccccc2)c3ccccc3 | | InChi: | InChI=1S/C27H36N4O3/c1-18(2)24(30-25(32)19(3)28)27(34)31-16-10-15-23(31)26(33)29-17-22(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,18-19,22-24H,10,15-17,28H2,1-3H3,(H,29,33)(H,30,32)/t19-,23-,24-/m0/s1 | | Definition date: | 2008-11-12 | | Last modified: | 2012-01-05 |
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 | | 3PC | | Name: | (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE | | Formula: | C21 H42 N O7 P | | SMILES: | O=P([O-])(OCC[N+](C)(C)C)CCC(OC(=O)CCCCC)COC(=O)CCCCC | | InChi: | InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m0/s1 | | Definition date: | 2003-05-02 | | Last modified: | 2012-01-05 | | Identifier: | 2-(trimethylammonio)ethyl [(3S)-3,4-bis(hexanoyloxy)butyl]phosphonate |
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 | | 3SP | | Name: | N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE | | Formula: | C22 H33 N5 O4 S | | SMILES: | O=C(NCc1sc(cc1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3 | | InChi: | InChI=1S/C22H33N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h8-9,14,16-17,25H,1-7,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1 | | Definition date: | 2006-01-06 | | Last modified: | 2012-01-05 | | Identifier: | N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(5-carbamimidoylthiophen-2-yl)methyl]-L-prolinamide |
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 | | MCO | | Name: | 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID | | Formula: | C9 H15 N O3 S | | SMILES: | O=C(O)C1N(C(=O)C(C)CS)CCC1 | | InChi: | InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1 | | Definition date: | 2001-08-28 | | Last modified: | 2012-01-05 | | Identifier: | 1-[(2S)-2-methyl-3-sulfanylpropanoyl]-D-proline |
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 | | 50U | | Name: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide | | Formula: | C22 H32 N4 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCC2CCCCC2)CCC3 | | InChi: | InChI=1S/C22H32N4O2/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/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1 | | Definition date: | 2007-11-28 | | Last modified: | 2012-01-05 | | Identifier: | N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)-L-prolinamide |
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 | | F42 | | Name: | COENZYME F420 | | Formula: | C29 H36 N5 O18 P | | SMILES: | O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(OP(=O)(O)OCC(O)C(O)C(O)CN3c1c(ccc(O)c1)C=C2C3=NC(=O)NC2=O)C)CCC(=O)O | | InChi: | InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1 | | Definition date: | 2001-06-20 | | Last modified: | 2012-01-05 | | Identifier: | (3S,8S,11S,13R,16R,17S,18S)-13,16,17,18-tetrahydroxy-19-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-oxide (non-preferred name) |
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 | | H18 | | Name: | 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE | | Formula: | C18 H22 Cl N O2 S | | SMILES: | Clc3ccc1c(C(=C(C(=O)N1)CCC)S(=O)C2CCCCC2)c3 | | InChi: | InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m1/s1 | | Definition date: | 2004-07-22 | | Last modified: | 2012-01-05 | | Identifier: | 6-chloro-4-[(R)-cyclohexylsulfinyl]-3-propylquinolin-2(1H)-one |
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 | | MTW | | Name: | HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM | | Formula: | C19 H15 N7 O2 | | SMILES: | [O-][N+](=O)c4cccc(N=C1N=CCC(=N1)c2cc(ccc2)Cn3ncnc3)c4 | | InChi: | InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19- | | Definition date: | 2005-11-03 | | Last modified: | 2012-01-05 | | Identifier: | 3-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline |
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 | | PC5 | | Name: | 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE | | Formula: | C18 H36 N O6 P S2 | | SMILES: | O=C(OC(COP([S-])(=S)OCC[N+](C)(C)C)COC(=O)CCCC)CCCC | | InChi: | InChI=1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1 | | Definition date: | 2003-05-02 | | Last modified: | 2012-01-05 | | Identifier: | O-[(2R)-2,3-bis(pentanoyloxy)propyl] O-[2-(trimethylammonio)ethyl] dithiophosphate |
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 | | PHW | | Name: | N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide | | Formula: | C45 H48 N3 O9 P | | SMILES: | O=C(NC(CC=COC)P(Oc1ccccc1)(Oc2ccccc2)(O)O)C6N(C(=O)C(NC(=O)OCc3ccccc3)C(c4ccccc4)c5ccccc5)CCC6 | | InChi: | InChI=1S/C45H48N3O9P/c1-54-32-18-30-40(58(52,53,56-37-25-13-5-14-26-37)57-38-27-15-6-16-28-38)46-43(49)39-29-17-31-48(39)44(50)42(47-45(51)55-33-34-19-7-2-8-20-34)41(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h2-16,18-28,32,39-42,52-53H,17,29-31,33H2,1H3,(H,46,49)(H,47,51)/b32-18+/t39-,40-,42+/m0/s1 | | Definition date: | 2001-02-07 | | Last modified: | 2012-01-05 | | Identifier: | N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide |
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 | | 24U | | Name: | 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C17 H24 N4 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC)CCC2 | | InChi: | InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1 | | Definition date: | 2008-02-13 | | Last modified: | 2012-01-05 | | Identifier: | 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | 26U | | Name: | N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide | | Formula: | C19 H28 N4 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC(C)C)CCC2 | | InChi: | InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1 | | Definition date: | 2008-02-20 | | Last modified: | 2012-01-05 | | Identifier: | N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide |
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 | | 29U | | Name: | 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C17 H25 N5 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC)CCC2 | | InChi: | InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1 | | Definition date: | 2008-01-29 | | Last modified: | 2012-01-05 | | Identifier: | 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | SD5 | | Name: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine | | Formula: | C18 H21 F3 N6 O2 | | SMILES: | FC(F)(F)c1cc(ncc1c3nc(nc(N2CCOCC2)c3)N4CCOCC4)N | | InChi: | InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) | | Definition date: | 2011-06-14 | | Last modified: | 2011-12-30 | | Identifier: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine |
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