 | T1Y | Name: | 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one | Formula: | C12 H15 F N2 O3 S | SMILES: | N2(CCN(S(c1cccc(c1)F)(=O)=O)CC2)C(=O)C | InChi: | InChI=1S/C12H15FN2O3S/c1-10(16)14-5-7-15(8-6-14)19(17,18)12-4-2-3-11(13)9-12/h2-4,9H,5-8H2,1H3 | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-03-25 | Identifier: | 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
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 | 4HH | Name: | 4'-phosphopanthetheine-serine | Formula: | C14 H28 N3 O9 P S | SMILES: | O=C(O)C(N)COP(O)(=O)OCC(C)(C(C(=O)NCCC(=O)NCCS)O)C | InChi: | InChI=1S/C14H28N3O9PS/c1-14(2,8-26-27(23,24)25-7-9(15)13(21)22)11(19)12(20)17-4-3-10(18)16-5-6-28/h9,11,19,28H,3-8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t9-,11-/m0/s1 | Synonyms: | O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine | Definition date: | 2015-09-08 | Last modified: | 2024-09-27 | Release date: | 2015-09-23 | Identifier: | O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine |
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 | RF9 | Name: | N~6~-[(1R)-1-carboxyethyl]-L-lysine | Formula: | C9 H18 N2 O4 | SMILES: | NC(CCCCNC(C)C(O)=O)C(O)=O | InChi: | InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 | Definition date: | 2019-02-05 | Last modified: | 2024-09-27 | Release date: | 2019-02-27 | Identifier: | N~6~-[(1R)-1-carboxyethyl]-L-lysine |
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 | XXY | Name: | 2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate | Formula: | C12 H16 N5 O4 | SMILES: | [O-]c1c(nc(n1CC(=O)O)C(N)C(O)C)Cc2cncn2 | InChi: | InChI=1S/C12H17N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h3,5-6,10,18,21H,2,4,13H2,1H3,(H,14,15)(H,19,20)/p-1/t6-,10+/m1/s1 | Synonyms: | CHROMOPHORE THR-HIS-GLY | Definition date: | 2006-02-10 | Last modified: | 2024-09-27 | Identifier: | 2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate |
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 | YB9 | Name: | 1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol | Formula: | C6 H15 N2 O7 P | SMILES: | O=P(O)(O)OCC(O)C(O)CCNC(N)=O | InChi: | InChI=1S/C6H15N2O7P/c7-6(11)8-2-1-4(9)5(10)3-15-16(12,13)14/h4-5,9-10H,1-3H2,(H3,7,8,11)(H2,12,13,14)/t4-,5-/m0/s1 | Definition date: | 2023-01-22 | Last modified: | 2024-09-27 | Release date: | 2023-04-26 | Identifier: | 1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol |
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 | PTL | Name: | PENTANAL | Formula: | C5 H10 O | SMILES: | O=CCCCC | InChi: | InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | pentanal |
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 | NCY | Name: | N-METHYLCYSTEINE | Formula: | C4 H9 N O2 S | SMILES: | O=C(O)C(NC)CS | InChi: | InChI=1S/C4H9NO2S/c1-5-3(2-8)4(6)7/h3,5,8H,2H2,1H3,(H,6,7)/t3-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | N-methyl-L-cysteine |
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 | 4HJ | Name: | O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine | Formula: | C21 H32 N3 O11 P S | SMILES: | NC(COP(O)(OCC(C)(C)C(C(NCCC(NCCSC(c1c(cccc1)O)=O)=O)=O)O)=O)C(=O)O | InChi: | InChI=1S/C21H32N3O11PS/c1-21(2,12-35-36(32,33)34-11-14(22)19(29)30)17(27)18(28)24-8-7-16(26)23-9-10-37-20(31)13-5-3-4-6-15(13)25/h3-6,14,17,25,27H,7-12,22H2,1-2H3,(H,23,26)(H,24,28)(H,29,30)(H,32,33)/t14-,17-/m0/s1 | Definition date: | 2015-09-08 | Last modified: | 2024-09-27 | Release date: | 2015-09-23 | Identifier: | O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine |
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 | YOF | Name: | 3-FLUOROTYROSINE | Formula: | C9 H10 F N O3 | SMILES: | Fc1cc(ccc1O)CC(C(=O)O)N | InChi: | InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 3-fluoro-L-tyrosine |
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 | PTM | Name: | ALPHA-METHYL-O-PHOSPHOTYROSINE | Formula: | C10 H14 N O6 P | SMILES: | O=P(Oc1ccc(cc1)CC(C(=O)O)(N)C)(O)O | InChi: | InChI=1S/C10H14NO6P/c1-10(11,9(12)13)6-7-2-4-8(5-3-7)17-18(14,15)16/h2-5H,6,11H2,1H3,(H,12,13)(H2,14,15,16)/t10-/m0/s1 | Definition date: | 2001-09-19 | Last modified: | 2024-09-27 | Identifier: | alpha-methyl-O-phosphono-L-tyrosine |
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 | VVI | Name: | 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea | Formula: | C21 H17 Br Cl2 N6 O4 | SMILES: | COc1cc(Br)c(CO)nc1NC(=O)Nc2cc(O[CH](C)c3c(Cl)cncc3Cl)c(cn2)C#N | InChi: | InChI=1S/C21H17BrCl2N6O4/c1-10(19-13(23)7-26-8-14(19)24)34-16-4-18(27-6-11(16)5-25)29-21(32)30-20-17(33-2)3-12(22)15(9-31)28-20/h3-4,6-8,10,31H,9H2,1-2H3,(H2,27,28,29,30,32)/t10-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2024-09-27 | Release date: | 2024-07-31 | Identifier: | 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea |
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 | X5V | Name: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine | Formula: | C17 H16 N2 O8 | SMILES: | Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O | InChi: | InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1 | Definition date: | 2022-10-31 | Last modified: | 2024-09-27 | Release date: | 2023-02-08 | Identifier: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine |
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 | XY1 | Name: | 4-[(E)-[5-(2-azanylethyl)-2-oxidanyl-phenyl]diazenyl]benzoic acid | Formula: | C15 H15 N3 O3 | SMILES: | O=C(O)c2ccc(/N=N/c1cc(ccc1O)CCN)cc2 | InChi: | InChI=1S/C15H15N3O3/c16-8-7-10-1-6-14(19)13(9-10)18-17-12-4-2-11(3-5-12)15(20)21/h1-6,9,19H,7-8,16H2,(H,20,21)/b18-17+ | Synonyms: | 4-[5-(2-Aminoethyl)-2-hydroxyphenylazo]-benzoic acid | Definition date: | 2013-03-12 | Last modified: | 2024-09-27 | Release date: | 2014-03-26 | Identifier: | 4-{(E)-[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl}benzoic acid |
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 | 4HL | Name: | (6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxybenzyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate | Formula: | C16 H17 N3 O5 | SMILES: | O=C1C=C([O-])/C(C=C1CC(C(=O)O)N)=[NH+]/NCc2ccc(O)cc2 | InChi: | InChI=1S/C16H17N3O5/c17-12(16(23)24)5-10-6-13(15(22)7-14(10)21)19-18-8-9-1-3-11(20)4-2-9/h1-4,6-7,12,18,20,22H,5,8,17H2,(H,23,24)/b19-13+/t12-/m0/s1 | Definition date: | 2006-11-30 | Last modified: | 2024-09-27 | Identifier: | (6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxybenzyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate |
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 | NR0 | Name: | N-[(3R,4R)-4-aminooxolan-3-yl]-2-(6-amino-9H-purin-9-yl)-N-(2-oxoethyl)acetamide | Formula: | C13 H17 N7 O4 | SMILES: | OC(=O)CN(C1COCC1N)C(=O)Cn1cnc2c(N)ncnc21 | InChi: | InChI=1S/C13H17N7O4/c14-7-3-24-4-8(7)20(2-10(22)23)9(21)1-19-6-18-11-12(15)16-5-17-13(11)19/h5-8H,1-4,14H2,(H,22,23)(H2,15,16,17)/t7-,8-/m0/s1 | Definition date: | 2022-04-07 | Last modified: | 2024-09-27 | Release date: | 2023-04-05 | Identifier: | N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine |
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 | XY2 | Name: | N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE | Formula: | C12 H15 N5 O4 | SMILES: | [O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(=O)C)C)C | InChi: | InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3 | Definition date: | 2005-12-06 | Last modified: | 2024-09-27 | Identifier: | N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide |
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 | RTY | Name: | 4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid | Formula: | C14 H20 Br N O4 | SMILES: | BrCC(O)C(N)Cc1ccc(OCCCC(=O)O)cc1 | InChi: | InChI=1S/C14H20BrNO4/c15-9-13(17)12(16)8-10-3-5-11(6-4-10)20-7-1-2-14(18)19/h3-6,12-13,17H,1-2,7-9,16H2,(H,18,19)/t12-,13-/m0/s1 | Definition date: | 2009-07-01 | Last modified: | 2024-09-27 | Identifier: | 4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid |
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 | UNH | Name: | ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER | Formula: | C35 H54 N6 O8 | SMILES: | O=C(N)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCC(C)C)C2CCCCC2)CC(C)C)CCC | InChi: | InChI=1S/C35H54N6O8/c1-6-13-25(30(43)34(47)37-19-27(42)40-28(31(36)44)23-14-9-7-10-15-23)38-32(45)26(18-21(2)3)39-33(46)29(24-16-11-8-12-17-24)41-35(48)49-20-22(4)5/h7,9-10,14-15,21-22,24-26,28-29H,6,8,11-13,16-20H2,1-5H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t25-,26-,28-,29-/m0/s1 | Definition date: | 2005-07-27 | Last modified: | 2024-09-27 | Identifier: | N-[(1S)-1-{[(2-{[(1S)-2-amino-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}butyl]-N~2~-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetyl]-L-leucinamide |
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 | ND1 | Name: | (2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide | Formula: | C30 H29 F4 N5 O2 | SMILES: | c1cc(cnc1OCCNC[C@H]=[C@H]C(N(C)C)=O)C(=C(/c2ccccc2)CC(F)(F)F)c4cc3c(F)nnc3cc4 | InChi: | InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6?,28-24- | Definition date: | 2019-05-10 | Last modified: | 2024-09-27 | Release date: | 2019-06-19 | Identifier: | (2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide |
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 | V1A | Name: | S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate | Formula: | C8 H15 N2 O3 S2 | SMILES: | ON1C(C(SS(=O)(=O)C)=NC1(C)C)(C)C | InChi: | InChI=1S/C8H16N2O3S2/c1-7(2)6(14-15(5,12)13)9-8(3,4)10(7)11/h11H,1-5H3 | Definition date: | 2009-11-09 | Last modified: | 2024-09-27 | Identifier: | S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate |
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 | R1R | Name: | [2-[2-[[1-[4-[(1S)-1-[[5-fluoranyl-4-[(4S)-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium | Formula: | C32 H49 F N7 O5 S2 | SMILES: | CC(C)[CH]1COC(=O)N1c2nc(N[CH](C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F | InChi: | InChI=1S/C32H49FN7O5S2/c1-22(2)29-20-45-32(42)39(29)30-28(33)17-34-31(36-30)35-23(3)25-7-9-27(10-8-25)38-13-11-26(12-14-38)37-47(43,44)16-15-46-21-24(19-41)18-40(4,5)6/h7-10,17,19,22-24,26,29,37H,11-16,18,20-21H2,1-6H3,(H,34,35,36)/q+1/t23-,24?,29+/m0/s1 | Definition date: | 2022-11-22 | Last modified: | 2024-09-27 | Release date: | 2023-05-24 | Identifier: | [2-[2-[[1-[4-[(1~{S})-1-[[5-fluoranyl-4-[(4~{S})-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium |
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 | UA9 | Name: | [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate | Formula: | C40 H56 N4 O7 | SMILES: | COC1=CC(=O)N([CH]1Cc2ccccc2)C(=O)CC[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)OC(=O)[CH](Cc3ccccc3)N(C)C | InChi: | InChI=1S/C40H56N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-18,25-28,31-33,35H,19-24H2,1-8H3,(H,41,47)(H,42,48)/t28-,31-,32-,33-,35-/m0/s1 | Definition date: | 2023-01-31 | Last modified: | 2024-09-27 | Release date: | 2024-02-21 | Identifier: | [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate |
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 | V1C | Name: | (2S)-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid | Formula: | C16 H21 N3 O2 | SMILES: | CC(C)Cn1cc(cn1)c2ccc(C[CH](N)C(O)=O)cc2 | InChi: | InChI=1S/C16H21N3O2/c1-11(2)9-19-10-14(8-18-19)13-5-3-12(4-6-13)7-15(17)16(20)21/h3-6,8,10-11,15H,7,9,17H2,1-2H3,(H,20,21)/t15-/m0/s1 | Definition date: | 2023-07-03 | Last modified: | 2024-09-27 | Release date: | 2023-11-01 | Identifier: | (2~{S})-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid |
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 | S8T | Name: | 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine | Formula: | C17 H17 F S | SMILES: | CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1 | InChi: | InChI=1S/C17H17FS/c1-11(2)13-6-8-16-14(9-13)4-3-12-5-7-15(18)10-17(12)19-16/h5-11H,3-4H2,1-2H3 | Synonyms: | Isofloxythepin | Definition date: | 2020-11-11 | Last modified: | 2024-09-27 | Release date: | 2020-12-02 | Identifier: | 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine |
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 | XY5 | Name: | 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal | Formula: | C16 H16 N4 O2 | SMILES: | Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1 | InChi: | InChI=1S/C16H16N4O2/c17-12-5-3-10-1-2-11-4-6-13(18-9-16(21)22)8-15(11)20-19-14(10)7-12/h3-8,18H,1-2,9,17H2,(H,21,22)/b20-19- | Definition date: | 2018-11-27 | Last modified: | 2024-09-27 | Release date: | 2019-02-06 | Identifier: | 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanoic acid |
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