 | | BRA | | Name: | 9-[4-(n,n-dimethylamino)phenylamino]-3,6-bis(3-pyrrolidinopropionamido) acridine | | Formula: | C35 H43 N7 O2 | | SMILES: | O=C(Nc5cc4nc2cc(NC(=O)CCN1CCCC1)ccc2c(Nc3ccc(N(C)C)cc3)c4cc5)CCN6CCCC6 | | InChi: | InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39) | | Synonyms: | N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) | | Definition date: | 2008-03-18 | | Last modified: | 2021-03-13 | | Identifier: | N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) |
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 | | BSC | | Name: | (2S)-2-amino-4-(S-butylsulfonimidoyl)butanoic acid | | Formula: | C8 H18 N2 O3 S | | SMILES: | CCCCS(=N)(=O)CCC(C(=O)O)N | | InChi: | InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14+/m0/s1 | | Synonyms: | L-BUTHIONINE-[S,R]-SULFOXIMINE | | Definition date: | 2006-05-05 | | Last modified: | 2021-03-13 | | Identifier: | (2S)-2-amino-4-(S-butylsulfonimidoyl)butanoic acid |
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 | | BSO | | Name: | BIOTIN-D-SULFOXIDE | | Formula: | C10 H16 N2 O4 S | | SMILES: | O=S2CC1NC(=O)NC1C2CCCCC(=O)O | | InChi: | InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17-/m0/s1 | | Synonyms: | 5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID | | Definition date: | 2005-09-19 | | Last modified: | 2021-03-13 | | Identifier: | 5-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid |
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 | | 27J | | Name: | alpha-zearalanol | | Formula: | C18 H26 O5 | | SMILES: | O=C1OC(CCCC(O)CCCCCc2cc(O)cc(O)c12)C | | InChi: | InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 | | Synonyms: | (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one | | Definition date: | 2013-09-05 | | Last modified: | 2021-03-13 | | Release date: | 2014-09-03 | | Identifier: | (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one |
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 | | 29N | | Name: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one | | Formula: | C12 H21 N3 O3 | | SMILES: | O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC | | InChi: | InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3 | | Synonyms: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form | | Definition date: | 2013-09-12 | | Last modified: | 2021-03-13 | | Release date: | 2014-02-05 | | Identifier: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one |
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 | | BVX | | Name: | 3-[2-[(~{Z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid | | Formula: | C33 H36 N4 O6 | | SMILES: | CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,13-15,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13?,27-14-,28-15- | | Synonyms: | Biliverdine IX alpha, bound form | | Definition date: | 2020-07-02 | | Last modified: | 2021-03-13 | | Release date: | 2020-10-28 | | Identifier: | 3-[2-[(~{Z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
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 | | C08 | | Name: | difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron | | Formula: | C22 H31 B F2 N2 O2 | | SMILES: | F[B-]3(F)[N+]=1C(C=CC=1CCCCC(=O)O)=Cc2ccc(n23)CCCCCCCC | | InChi: | InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29) | | Synonyms: | 4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pentanoic acid | | Definition date: | 2008-03-17 | | Last modified: | 2021-03-13 | | Identifier: | difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron |
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 | | 2DD | | Name: | 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE | | Formula: | C17 H15 Cl N4 O5 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)CNC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2 | | InChi: | InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27) | | Synonyms: | N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE | | Definition date: | 2005-08-02 | | Last modified: | 2021-03-13 | | Identifier: | 5-(5-chloro-2,4-dihydroxyphenyl)-N-(4-sulfamoylbenzyl)-1H-pyrazole-4-carboxamide |
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 | | 2DT | | Name: | 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE | | Formula: | C10 H15 N2 O7 P | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(CC2)COP(=O)(O)O | | InChi: | InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 | | Synonyms: | 2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE | | Definition date: | 1999-07-07 | | Last modified: | 2021-03-13 | | Identifier: | [(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate |
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 | | C0R | | Name: | CORTICOSTERONE | | Formula: | C21 H30 O4 | | SMILES: | O=C(CO)C3C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C | | InChi: | InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 | | Synonyms: | (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE | | Definition date: | 2005-01-18 | | Last modified: | 2021-03-13 | | Identifier: | (9beta,11alpha)-11,21-dihydroxypregn-4-ene-3,20-dione |
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 | | C0T | | Name: | Calicheamicin T0 | | Formula: | C24 H28 N2 O9 S3 | | SMILES: | O=C(OC)NC3=C2C(=C/CSSSC)C(O)(C#CC=CC#CC2OC1OC(C(NO)C(O)C1O)C)CC3=O | | InChi: | InChI=1S/C24H28N2O9S3/c1-13-18(26-32)20(28)21(29)22(34-13)35-16-8-6-4-5-7-10-24(31)12-15(27)19(25-23(30)33-2)17(16)14(24)9-11-37-38-36-3/h4-5,9,13,16,18,20-22,26,28-29,31-32H,11-12H2,1-3H3,(H,25,30)/b5-4-,14-9+/t13-,16+,18-,20+,21-,22+,24+/m1/s1 | | Synonyms: | methyl {(1R,4Z,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino)-beta-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate | | Definition date: | 2010-10-21 | | Last modified: | 2021-03-13 | | Identifier: | methyl {(1R,4Z,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino)-beta-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate |
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 | | C1P | | Name: | N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide | | Formula: | C28 H39 N3 O5 S | | SMILES: | O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCOCC3 | | InChi: | InChI=1S/C28H39N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1 | | Synonyms: | K11017, bound form | | Definition date: | 2003-02-11 | | Last modified: | 2021-03-13 | | Identifier: | N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide |
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 | | 2FR | | Name: | 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide | | Formula: | C24 H25 N5 O | | SMILES: | O=C(N)CCc1cc(ccc1)n4nc(c2c4cc(nc2)NC(c3ccccc3)C)C | | InChi: | InChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1 | | Synonyms: | 3-{3-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-phenyl}-propionamide | | Definition date: | 2008-06-16 | | Last modified: | 2021-03-13 | | Identifier: | 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide |
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 | | 824 | | Name: | 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE | | Formula: | C20 H12 N2 O3 | | SMILES: | O=C5c4c2c1cc(O)ccc1nc2cc(c3ccccc3)c4C(=O)N5 | | InChi: | InChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25) | | Synonyms: | 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE | | Definition date: | 2004-08-25 | | Last modified: | 2021-03-13 | | Identifier: | 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione |
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 | | 834 | | Name: | N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide | | Formula: | C23 H24 Cl N3 O3 | | SMILES: | Clc1ccccc1c2nc(c(n2NC(=O)c4ccc3OCCOc3c4C)C(C)C)C | | InChi: | InChI=1S/C23H24ClN3O3/c1-13(2)20-15(4)25-22(17-7-5-6-8-18(17)24)27(20)26-23(28)16-9-10-19-21(14(16)3)30-12-11-29-19/h5-10,13H,11-12H2,1-4H3,(H,26,28) | | Synonyms: | N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxamide | | Definition date: | 2009-09-18 | | Last modified: | 2021-03-13 | | Identifier: | N-[2-(2-chlorophenyl)-4-methyl-5-(propan-2-yl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide |
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 | | 83P | | Name: | (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide | | Formula: | C27 H24 N6 O3 | | SMILES: | CNC(=O)C3Cc2c1c(cccc1)nc2CN3C(=O)c4occc4CNc5cc6c(cc5)nccn6 | | InChi: | InChI=1S/C27H24N6O3/c1-28-26(34)24-13-19-18-4-2-3-5-20(18)32-23(19)15-33(24)27(35)25-16(8-11-36-25)14-31-17-6-7-21-22(12-17)30-10-9-29-21/h2-12,24,31-32H,13-15H2,1H3,(H,28,34)/t24-/m1/s1 | | Synonyms: | (3R)-N-methyl-2-(3-{[(quinoxalin-6-yl)amino]methyl}furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxamide | | Definition date: | 2016-12-22 | | Last modified: | 2021-03-13 | | Release date: | 2017-01-18 | | Identifier: | (3R)-N-methyl-2-(3-{[(quinoxalin-6-yl)amino]methyl}furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxamide |
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 | | JG2 | | Name: | 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol | | Formula: | C20 H23 N3 O3 | | SMILES: | n3c(c1nnc(o1)C(O)(O)CCCCCCc2ccccc2)cccc3 | | InChi: | InChI=1S/C20H23N3O3/c24-20(25,14-8-2-1-4-10-16-11-5-3-6-12-16)19-23-22-18(26-19)17-13-7-9-15-21-17/h3,5-7,9,11-13,15,24-25H,1-2,4,8,10,14H2 | | Synonyms: | 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, bound form | | Definition date: | 2011-11-02 | | Last modified: | 2021-03-13 | | Identifier: | 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol |
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 | | 84D | | Name: | Dibekacin | | Formula: | C18 H37 N5 O8 | | SMILES: | C3C(N)C(OC2C(N)CC(C(OC1OC(C(O)C(C1O)N)CO)C2O)N)OC(C3)CN | | InChi: | InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 | | Synonyms: | (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside | | Definition date: | 2016-12-23 | | Last modified: | 2021-03-13 | | Release date: | 2018-04-11 | | Identifier: | (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside |
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 | | 84G | | Name: | Arbekacin | | Formula: | C22 H44 N6 O10 | | SMILES: | C(CN)C(C(=O)NC3C(OC1OC(C(C(C1O)N)O)CO)C(O)C(OC2OC(CCC2N)CN)C(C3)N)O | | InChi: | InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1 | | Synonyms: | (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide | | Definition date: | 2016-12-23 | | Last modified: | 2021-03-13 | | Release date: | 2018-04-11 | | Identifier: | (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide |
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 | | JH3 | | Name: | methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate | | Formula: | C16 H26 O3 | | SMILES: | O=C(OC)C=C(CC/C=C(/CCC1OC1(C)C)C)C | | InChi: | InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1 | | Synonyms: | JH III | | Definition date: | 2009-05-07 | | Last modified: | 2021-03-13 | | Identifier: | methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate |
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 | | 858 | | Name: | C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN | | Formula: | C53 H78 N2 O12 | | SMILES: | O=C5C(=O)N1CCCCC1C(=O)OC(C(=C/C4CCC(Oc3cc2ccn(c2cc3)CC)C(OC)C4)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C6OC5(O)C(C)CC6OC)C)C)CC | | InChi: | InChI=1S/C53H78N2O12/c1-11-37-24-31(3)23-32(4)25-46(63-9)49-47(64-10)27-34(6)53(61,67-49)50(58)51(59)55-21-14-13-15-41(55)52(60)66-48(35(7)42(56)30-43(37)57)33(5)26-36-16-19-44(45(28-36)62-8)65-39-17-18-40-38(29-39)20-22-54(40)12-2/h17-18,20,22,24,26,29,32,34-37,41-42,44-49,56,61H,11-16,19,21,23,25,27-28,30H2,1-10H3/b31-24+,33-26+/t32-,34+,35+,36-,37+,41-,42-,44+,45+,46-,47-,48+,49+,53+/m0/s1 | | Synonyms: | L-709,858 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-ethyl-3-[(E)-2-{(1R,3R,4R)-4-[(1-ethyl-1H-indol-5-yl)oxy]-3-methoxycyclohexyl}-1-methylethenyl]-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone |
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 | | 85A | | Name: | 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE | | Formula: | C23 H22 Cl N7 O3 | | SMILES: | Clc4cc2c(OCCCCCOc1nc(cnc1C#N)NC(=O)N2)cc4NCc3ccncc3 | | InChi: | InChI=1S/C23H22ClN7O3/c24-16-10-18-20(11-17(16)27-13-15-4-6-26-7-5-15)33-8-2-1-3-9-34-22-19(12-25)28-14-21(30-22)31-23(32)29-18/h4-7,10-11,14,27H,1-3,8-9,13H2,(H2,29,30,31,32) | | Synonyms: | 7-CHLORO-3-OXO-8-[(PYRIDIN-4-YLMETHYL)-AMINO]-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(21),5(10)6,8,18(22),19-HEXAENE-19-CARBONITRILE | | Definition date: | 2007-02-01 | | Last modified: | 2021-03-13 | | Identifier: | 18-chloro-2-oxo-17-[(pyridin-4-ylmethyl)amino]-2,3,11,12,13,14-hexahydro-1H,10H-4,8-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecine-7-carbonitrile |
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 | | JI2 | | Name: | N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine | | Formula: | C12 H21 N5 | | SMILES: | n1c(N)cccc1CC2CNCC2NCCN | | InChi: | InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1 | | Synonyms: | (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine | | Definition date: | 2007-10-23 | | Last modified: | 2021-03-13 | | Identifier: | N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine |
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 | | JI4 | | Name: | N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine | | Formula: | C21 H30 F N5 | | SMILES: | Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1 | | Synonyms: | N1-[(3' S,4' S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Definition date: | 2009-09-22 | | Last modified: | 2021-03-13 | | Identifier: | N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine |
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 | | JI7 | | Name: | N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine | | Formula: | C20 H28 Cl N5 | | SMILES: | Clc1cccc(c1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1 | | Synonyms: | (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine | | Definition date: | 2007-10-23 | | Last modified: | 2021-03-13 | | Identifier: | N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine |
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