 | | LDU | | Name: | DIDEOXY-IMINO-LYXITOL | | Formula: | C5 H11 N O3 | | SMILES: | OC[CH]1NC[CH](O)[CH]1O | | InChi: | InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5+/m1/s1 | | Definition date: | 2015-03-17 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | (2R,3S,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol |
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 | | MRZ | | Name: | piperidine-1-carboximidamide | | Formula: | C6 H13 N3 | | SMILES: | [N@H]=C(N)N1CCCCC1 | | InChi: | InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8) | | Definition date: | 2014-12-08 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | piperidine-1-carboximidamide |
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 | | 33G | | Name: | (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | | Formula: | C25 H20 F N5 O | | SMILES: | Fc1cccc(c1)c2cc(C#N)cc(c2)C4(C(C#N)=C(Oc3nnc(c34)C)N)C5CCC5 | | InChi: | InChI=1S/C25H20FN5O/c1-14-22-24(31-30-14)32-23(29)21(13-28)25(22,18-5-3-6-18)19-9-15(12-27)8-17(10-19)16-4-2-7-20(26)11-16/h2,4,7-11,18H,3,5-6,29H2,1H3,(H,30,31)/t25-/m0/s1 | | Definition date: | 2014-06-09 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile |
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 | | Q02 | | Name: | [(R)-amino(phenyl)methyl]phosphonic acid | | Formula: | C7 H10 N O3 P | | SMILES: | O=P(O)(O)C(N)c1ccccc1 | | InChi: | InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/t7-/m1/s1 | | Definition date: | 2014-07-29 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | [(R)-amino(phenyl)methyl]phosphonic acid |
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 | | Q03 | | Name: | [(R)-amino(cyclohexyl)methyl]phosphonic acid | | Formula: | C7 H16 N O3 P | | SMILES: | O=P(O)(O)C(N)C1CCCCC1 | | InChi: | InChI=1S/C7H16NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h6-7H,1-5,8H2,(H2,9,10,11)/t7-/m1/s1 | | Definition date: | 2014-08-07 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | [(R)-amino(cyclohexyl)methyl]phosphonic acid |
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 | | Q04 | | Name: | [(1R)-1-amino-2-cyclohexylethyl]phosphonic acid | | Formula: | C8 H18 N O3 P | | SMILES: | O=P(O)(O)C(N)CC1CCCCC1 | | InChi: | InChI=1S/C8H18NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,9H2,(H2,10,11,12)/t8-/m1/s1 | | Definition date: | 2014-08-06 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | [(1R)-1-amino-2-cyclohexylethyl]phosphonic acid |
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 | | Q06 | | Name: | [(1R)-1-amino-3-cyclopentylpropyl]phosphonic acid | | Formula: | C8 H18 N O3 P | | SMILES: | O=P(O)(O)C(N)CCC1CCCC1 | | InChi: | InChI=1S/C8H18NO3P/c9-8(13(10,11)12)6-5-7-3-1-2-4-7/h7-8H,1-6,9H2,(H2,10,11,12)/t8-/m1/s1 | | Definition date: | 2014-07-31 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | [(1R)-1-amino-3-cyclopentylpropyl]phosphonic acid |
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 | | Q07 | | Name: | [(1R,2S)-1-amino-2-methylpentyl]phosphonic acid | | Formula: | C6 H16 N O3 P | | SMILES: | O=P(O)(O)C(N)C(CCC)C | | InChi: | InChI=1S/C6H16NO3P/c1-3-4-5(2)6(7)11(8,9)10/h5-6H,3-4,7H2,1-2H3,(H2,8,9,10)/t5-,6+/m0/s1 | | Definition date: | 2014-07-29 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | [(1R,2S)-1-amino-2-methylpentyl]phosphonic acid |
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 | | Q08 | | Name: | [(1R)-1-amino-2-propylpentyl]phosphonic acid | | Formula: | C8 H20 N O3 P | | SMILES: | O=P(O)(O)C(N)C(CCC)CCC | | InChi: | InChI=1S/C8H20NO3P/c1-3-5-7(6-4-2)8(9)13(10,11)12/h7-8H,3-6,9H2,1-2H3,(H2,10,11,12)/t8-/m1/s1 | | Definition date: | 2014-07-29 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | [(1R)-1-amino-2-propylpentyl]phosphonic acid |
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 | | 99S | | Name: | methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate | | Formula: | C24 H21 N5 O3 S | | SMILES: | N#CC2=C(Oc1nnc(c1C2(c4cc(C#N)cc(c3sc(C(=O)OC)cc3)c4)C(C)C)C)N | | InChi: | InChI=1S/C24H21N5O3S/c1-12(2)24(17(11-26)21(27)32-22-20(24)13(3)28-29-22)16-8-14(10-25)7-15(9-16)18-5-6-19(33-18)23(30)31-4/h5-9,12H,27H2,1-4H3,(H,28,29)/t24-/m0/s1 | | Definition date: | 2014-06-09 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate |
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 | | 3EM | | Name: | N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide | | Formula: | C43 H51 N5 O8 S | | SMILES: | O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)OCC=3c4ccc(N(CC)CC)cc4OC(=O)C=3)C(C)C)Cc5ccccc5 | | InChi: | InChI=1S/C43H51N5O8S/c1-5-48(6-2)33-17-18-35-31(21-39(50)56-38(35)23-33)25-54-43(53)47-40(28(3)4)41(51)45-32(19-29-13-9-7-10-14-29)22-37(49)36(20-30-15-11-8-12-16-30)46-42(52)55-26-34-24-44-27-57-34/h7-18,21,23-24,27-28,32,36-37,40,49H,5-6,19-20,22,25-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)/t32-,36-,37-,40-/m0/s1 | | Definition date: | 2014-08-01 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide |
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 | | 3EN | | Name: | N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide | | Formula: | C28 H36 N4 O4 S | | SMILES: | O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(N)C(C)C)Cc3ccccc3 | | InChi: | InChI=1S/C28H36N4O4S/c1-19(2)26(29)27(34)31-22(13-20-9-5-3-6-10-20)15-25(33)24(14-21-11-7-4-8-12-21)32-28(35)36-17-23-16-30-18-37-23/h3-12,16,18-19,22,24-26,33H,13-15,17,29H2,1-2H3,(H,31,34)(H,32,35)/t22-,24-,25-,26-/m0/s1 | | Definition date: | 2014-08-01 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide |
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 | | DZX | | Name: | DEOXY-GALACTO-NOEUROSTEGINE | | Formula: | C8 H15 N O3 | | SMILES: | OC[CH]1[CH](O)[CH](O)[CH]2CC[CH]1N2 | | InChi: | InChI=1S/C8H15NO3/c10-3-4-5-1-2-6(9-5)8(12)7(4)11/h4-12H,1-3H2/t4-,5+,6-,7-,8+/m0/s1 | | Definition date: | 2015-03-17 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | (1R,2R,3S,4R,5S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,4-diol |
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 | | 4E1 | | Name: | 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid | | Formula: | C16 H9 I N2 O2 | | SMILES: | c32c1nc4c(c1c(nc2cccc3)C(O)=O)cccc4I | | InChi: | InChI=1S/C16H9IN2O2/c17-10-6-3-5-9-12-14(19-13(9)10)8-4-1-2-7-11(8)18-15(12)16(20)21/h1-7,19H,(H,20,21) | | Definition date: | 2015-03-05 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid |
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 | | 4E2 | | Name: | 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid | | Formula: | C16 H8 Cl I N2 O2 | | SMILES: | O=C(O)c1c3c(c2c(n1)ccc(c2)I)nc4c3cccc4Cl | | InChi: | InChI=1S/C16H8ClIN2O2/c17-10-3-1-2-8-12-14(20-13(8)10)9-6-7(18)4-5-11(9)19-15(12)16(21)22/h1-6,20H,(H,21,22) | | Definition date: | 2015-03-05 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid |
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 | | 4E3 | | Name: | 10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid | | Formula: | C16 H8 Br I N2 O2 | | SMILES: | O=C(O)c1c3c(c2c(n1)ccc(c2)I)nc4c3cccc4Br | | InChi: | InChI=1S/C16H8BrIN2O2/c17-10-3-1-2-8-12-14(20-13(8)10)9-6-7(18)4-5-11(9)19-15(12)16(21)22/h1-6,20H,(H,21,22) | | Definition date: | 2015-03-05 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid |
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 | | 4H5 | | Name: | (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile | | Formula: | C14 H10 Cl N3 O | | SMILES: | c21ccc(cc1n(c3c2ccnc3Cl)CC#N)OC | | InChi: | InChI=1S/C14H10ClN3O/c1-19-9-2-3-10-11-4-6-17-14(15)13(11)18(7-5-16)12(10)8-9/h2-4,6,8H,7H2,1H3 | | Definition date: | 2015-03-18 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile |
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 | | 2K9 | | Name: | 9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one | | Formula: | C19 H11 N3 O | | SMILES: | O=C4N=C2C(=Cc3c(c1ccccc1)cccc23)n5ccnc45 | | InChi: | InChI=1S/C19H11N3O/c23-19-18-20-9-10-22(18)16-11-15-13(12-5-2-1-3-6-12)7-4-8-14(15)17(16)21-19/h1-11H | | Definition date: | 2013-11-14 | | Last modified: | 2015-03-20 | | Release date: | 2015-03-25 | | Identifier: | 9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one |
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 | | US4 | | Name: | [(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate | | Formula: | C21 H28 N7 O11 P | | SMILES: | O=C1C(=CN(C(=O)N1)C5OC(COP(=O)(O)O)C(OCOCC4OC(n3cnc2c(ncnc23)N)CC4O)C5)C | | InChi: | InChI=1S/C21H28N7O11P/c1-10-4-27(21(31)26-20(10)30)16-3-12(14(39-16)6-37-40(32,33)34)36-9-35-5-13-11(29)2-15(38-13)28-8-25-17-18(22)23-7-24-19(17)28/h4,7-8,11-16,29H,2-3,5-6,9H2,1H3,(H2,22,23,24)(H,26,30,31)(H2,32,33,34)/t11-,12-,13+,14+,15+,16+/m0/s1 | | Definition date: | 2009-06-12 | | Last modified: | 2015-03-19 | | Identifier: | [(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name) |
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 | | X2A | | Name: | (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide | | Formula: | C50 H58 N6 O8 | | SMILES: | O=C(N2CCC(c1cccc(c1)CN)CC2)c3cc(ccc3)NC(=O)C5(O)OC(OC45CCC4)(C(=O)Nc8cc(C(=O)N7CCC(c6cccc(c6)CN)CC7)ccc8)C9(O)CCC9 | | InChi: | InChI=1S/C50H58N6O8/c51-31-33-7-1-9-37(27-33)35-15-23-55(24-16-35)43(57)39-11-3-13-41(29-39)53-45(59)49(62)48(21-6-22-48)63-50(64-49,47(61)19-5-20-47)46(60)54-42-14-4-12-40(30-42)44(58)56-25-17-36(18-26-56)38-10-2-8-34(28-38)32-52/h1-4,7-14,27-30,35-36,61-62H,5-6,15-26,31-32,51-52H2,(H,53,59)(H,54,60)/t49-,50+/m0/s1 | | Definition date: | 2013-09-16 | | Last modified: | 2015-03-13 | | Release date: | 2015-03-18 | | Identifier: | (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide |
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 | | 3YT | | Name: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide | | Formula: | C19 H23 N9 O | | SMILES: | O=C(N)c1cnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N | | InChi: | InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1 | | Definition date: | 2014-12-11 | | Last modified: | 2015-03-13 | | Release date: | 2015-03-18 | | Identifier: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide |
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 | | 3YV | | Name: | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide | | Formula: | C18 H22 N10 O | | SMILES: | O=C(N)c1nnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N | | InChi: | InChI=1S/C18H22N10O/c19-13-6-1-2-7-14(13)24-18-25-17(15(16(20)29)26-27-18)23-11-4-3-5-12(10-11)28-21-8-9-22-28/h3-5,8-10,13-14H,1-2,6-7,19H2,(H2,20,29)(H2,23,24,25,27)/t13-,14+/m0/s1 | | Definition date: | 2014-12-11 | | Last modified: | 2015-03-13 | | Release date: | 2015-03-18 | | Identifier: | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide |
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 | | 3YX | | Name: | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide | | Formula: | C18 H22 N8 O | | SMILES: | O=C(N)c1nnc(nc1Nc2cccc3c2ncc3)NC4CCCCC4N | | InChi: | InChI=1S/C18H22N8O/c19-11-5-1-2-6-12(11)23-18-24-17(15(16(20)27)25-26-18)22-13-7-3-4-10-8-9-21-14(10)13/h3-4,7-9,11-12,21H,1-2,5-6,19H2,(H2,20,27)(H2,22,23,24,26)/t11-,12+/m0/s1 | | Definition date: | 2014-12-11 | | Last modified: | 2015-03-13 | | Release date: | 2015-03-18 | | Identifier: | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide |
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 | | 40D | | Name: | 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine | | Formula: | C17 H17 Br F3 N O | | SMILES: | CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2 | | InChi: | InChI=1S/C17H17BrF3NO/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-8-7-13(11-14(16)18)17(19,20)21/h2-8,11,15,22H,9-10H2,1H3 | | Definition date: | 2014-12-22 | | Last modified: | 2015-03-13 | | Release date: | 2015-03-18 | | Identifier: | 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine |
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 | | WG8 | | Name: | (4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid | | Formula: | C13 H10 N2 O3 S | | SMILES: | O=C(O)C1N=C(SC1)c2nc3c(cc2)cccc3O | | InChi: | InChI=1S/C13H10N2O3S/c16-10-3-1-2-7-4-5-8(14-11(7)10)12-15-9(6-19-12)13(17)18/h1-5,9,16H,6H2,(H,17,18)/t9-/m1/s1 | | Definition date: | 2014-05-05 | | Last modified: | 2015-03-13 | | Release date: | 2015-03-18 | | Identifier: | (4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
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