| IRE | Name: | Gefitinib | Formula: | C22 H24 Cl F N4 O3 | SMILES: | Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1 | InChi: | InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | Definition date: | 2006-05-25 | Last modified: | 2024-03-19 | Identifier: | N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine |
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| ZSN | Name: | 1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid | Formula: | C3 H7 N3 O3 | SMILES: | O=C(N)CN(N)C(=O)O | InChi: | InChI=1S/C3H7N3O3/c4-2(7)1-6(5)3(8)9/h1,5H2,(H2,4,7)(H,8,9) | Synonyms: | Aza-asparagine | Definition date: | 2012-06-01 | Last modified: | 2023-11-03 | Release date: | 2013-06-26 | Identifier: | 1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid |
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| ZT1 | Name: | N~6~-[(1-methyl-1H-imidazol-5-yl)methyl]-N~6~-propan-2-yl-L-lysine | Formula: | C14 H26 N4 O2 | SMILES: | Cn1cncc1CN(CCCCC(N)C(=O)O)C(C)C | InChi: | InChI=1S/C14H26N4O2/c1-11(2)18(9-12-8-16-10-17(12)3)7-5-4-6-13(15)14(19)20/h8,10-11,13H,4-7,9,15H2,1-3H3,(H,19,20)/t13-/m0/s1 | Definition date: | 2021-05-28 | Last modified: | 2023-11-03 | Release date: | 2021-07-21 | Identifier: | N~6~-[(1-methyl-1H-imidazol-5-yl)methyl]-N~6~-propan-2-yl-L-lysine |
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| HSE | Name: | L-HOMOSERINE | Formula: | C4 H9 N O3 | SMILES: | O=C(O)C(N)CCO | InChi: | InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 | Definition date: | 2000-02-02 | Last modified: | 2023-11-03 | Identifier: | L-homoserine |
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| XZA | Name: | diazanecarboxylic acid | Formula: | C H4 N2 O2 | SMILES: | NNC(O)=O | InChi: | InChI=1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5) | Definition date: | 2016-06-03 | Last modified: | 2023-11-03 | Release date: | 2017-06-28 | Identifier: | diazanecarboxylic acid |
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| Y1V | Name: | (4R)-5-amino-L-leucine | Formula: | C6 H14 N2 O2 | SMILES: | C(O)(=O)C(CC(CN)C)N | InChi: | InChI=1S/C6H14N2O2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5+/m1/s1 | Definition date: | 2021-01-27 | Last modified: | 2023-11-03 | Release date: | 2021-08-11 | Identifier: | (4R)-5-amino-L-leucine |
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| KY7 | Name: | {(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid | Formula: | C14 H14 N4 O6 S | SMILES: | NC(CS)C1=N/C(C(N1CC(=O)O)=O)=Cc2cc(c(cc2)O)[N+](=O)[O-] | InChi: | InChI=1S/C14H14N4O6S/c15-8(6-25)13-16-9(14(22)17(13)5-12(20)21)3-7-1-2-11(19)10(4-7)18(23)24/h1-4,8,19,25H,5-6,15H2,(H,20,21)/b9-3-/t8-/m1/s1 | Synonyms: | CHROMOPHORE (CYS-TYR-GLY)-3-NO2 | Definition date: | 2019-01-23 | Last modified: | 2023-11-03 | Release date: | 2019-06-12 | Identifier: | {(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
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| HD0 | Name: | (2S)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid | Formula: | C10 H12 N4 O4 | SMILES: | O=C(O)C(N1C(=O)CC(C1=O)N)Cc2ncnc2 | InChi: | InChI=1S/C10H12N4O4/c11-6-2-8(15)14(9(6)16)7(10(17)18)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,17,18)/t6-,7-/m0/s1 | Definition date: | 2010-11-01 | Last modified: | 2023-11-03 | Release date: | 2022-06-29 | Identifier: | (2S)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid |
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| P2Q | Name: | 2-hydroxy-5-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1yl]amino}-L-tyrosine | Formula: | C20 H22 N2 O6 | SMILES: | N[CH](Cc1cc(N[CH](C=O)C=CCOc2ccccc2)c(O)cc1O)C(O)=O | InChi: | InChI=1S/C20H22N2O6/c21-16(20(26)27)9-13-10-17(19(25)11-18(13)24)22-14(12-23)5-4-8-28-15-6-2-1-3-7-15/h1-7,10-12,14,16,22,24-25H,8-9,21H2,(H,26,27)/b5-4+/t14-,16-/m0/s1 | Synonyms: | 3-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1-yl]amino}-6-hydroxy-L-tyrosine | Definition date: | 2009-11-10 | Last modified: | 2023-11-03 | Identifier: | (2S)-2-azanyl-3-[2,4-dihydroxy-5-[[(E,2S)-1-oxo-5-phenoxy-pent-3-en-2-yl]amino]phenyl]propanoic acid |
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| QQ8 | Name: | (4~{S})-4-azanyl-5-formamido-pentanamide | Formula: | C6 H13 N3 O2 | SMILES: | N[CH](CCC(N)=O)CNC=O | InChi: | InChI=1S/C6H13N3O2/c7-5(3-9-4-10)1-2-6(8)11/h4-5H,1-3,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1 | Definition date: | 2020-07-23 | Last modified: | 2023-11-03 | Release date: | 2021-06-09 | Identifier: | (4~{S})-4-azanyl-5-formamido-pentanamide |
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| QQB | Name: | ~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide | Formula: | C14 H16 N2 O | SMILES: | N[CH](CNC=O)Cc1cccc2ccccc12 | InChi: | InChI=1S/C14H16N2O/c15-13(9-16-10-17)8-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,10,13H,8-9,15H2,(H,16,17)/t13-/m0/s1 | Definition date: | 2020-07-23 | Last modified: | 2023-11-03 | Release date: | 2021-06-09 | Identifier: | ~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide |
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| HEA | Name: | HEME-A | Formula: | C49 H56 Fe N4 O6 | SMILES: | O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CCC=C(/C)CCC=C(/C)CCC=C(/C)C)C)/C=C)C | InChi: | InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39 | Definition date: | 1999-07-08 | Last modified: | 2023-10-11 | Identifier: | [3,3'-{7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipropanoato(2-)]iron |
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| VER | Name: | IRON-OCTAETHYLPORPHYRIN | Formula: | C30 H27 Fe N4 O3 | SMILES: | CC1=CC2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C | InChi: | InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29 | Synonyms: | VERDOHEME | Definition date: | 2004-07-28 | Last modified: | 2023-09-23 |
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| BCL | Name: | BACTERIOCHLOROPHYLL A | Formula: | C55 H74 Mg N4 O6 | SMILES: | [Mg++].CC[CH]1[CH](C)C2=Cc3[n-]c(C=C4N=C([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[CH]5C(=O)OC)C)c(C)c3C(C)=O | InChi: | InChI=1S/C55H75N4O6.Mg/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 | Definition date: | 1999-07-08 | Last modified: | 2023-09-23 |
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| 1FH | Name: | 12-PHENYLHEME | Formula: | C40 H38 Fe N4 O4 | SMILES: | C[CH]1[CH](C=C)C2=Cc3n4[Fe++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C | InChi: | InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39 | Definition date: | 2004-05-06 | Last modified: | 2023-09-23 |
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| PMR | Name: | Protochlorophyllide | Formula: | C35 H32 Mg N4 O5 | SMILES: | CCC1=C(C)C2=[N+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N+]7[Mg]35[N]9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[CH](C(=O)OC)C(=O)c6c4C | InChi: | InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22 | Definition date: | 2008-04-24 | Last modified: | 2023-09-23 |
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| YTT | Name: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione | Formula: | C18 H18 N2 O4 | SMILES: | O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3 | InChi: | InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1 | Synonyms: | cyclo(tyrosyl-tyrosyl) | Definition date: | 2009-03-12 | Last modified: | 2021-03-13 | Identifier: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione |
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| XD2 | Name: | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | Formula: | C18 H20 N6 O5 S2 | SMILES: | O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C | InChi: | InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1 | Synonyms: | Cefamandole, bound form | Definition date: | 2010-06-09 | Last modified: | 2021-03-13 | Identifier: | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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| BFF | Name: | 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide | Formula: | C20 H24 Br F2 N5 O3 S | SMILES: | NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F | InChi: | InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) | Synonyms: | 3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide | Definition date: | 2010-01-16 | Last modified: | 2021-03-13 | Identifier: | 3-[(4-bromo-2,6-difluoro-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide |
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| L4D | Name: | {(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kappa~2~N,O}iron(2+) | Formula: | C17 H21 Fe N4 O2 | SMILES: | O=C5O[Fe+2]346n1ccccc1CN6(CCN4(Cc2ccccn23)C)C5 | InChi: | InChI=1S/C17H22N4O2.Fe/c1-20(12-15-6-2-4-8-18-15)10-11-21(14-17(22)23)13-16-7-3-5-9-19-16 | Synonyms: | {N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl}iron(2+) | Definition date: | 2012-12-13 | Last modified: | 2021-03-13 | Release date: | 2013-04-17 | Identifier: | {(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kappa~2~N,O}iron(2+) |
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| CZM | Name: | 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-DIAMINE' | Formula: | C22 H20 N2 O2 | SMILES: | Oc3c(/C=N/c2ccccc2/N=C/c1cccc(c1O)C)cccc3C | InChi: | InChI=1S/C22H20N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h3-14,25-26H,1-2H3/b23-13+,24-14+ | Synonyms: | 3,3'-ME2-SALOPHEN | Definition date: | 2003-01-30 | Last modified: | 2021-03-13 | Identifier: | 2,2'-{benzene-1,2-diylbis[nitrilo(E)methylylidene]}bis(6-methylphenol) |
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| YOL | Name: | [[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON | Formula: | C21 H14 Fe N2 O4 | SMILES: | O=C(O)c6ccc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6 | InChi: | InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25 | Synonyms: | SALOPHEN-10-CARBOXYLATE IRON CHELATE | Definition date: | 2005-03-09 | Last modified: | 2021-03-01 | Identifier: | [3,4-bis({[2-(hydroxy-kappaO)phenyl]methylidene}amino-kappaN)benzoato(2-)]iron(2+) |
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| YOM | Name: | 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON | Formula: | C20 H14 Fe N2 O2 | SMILES: | O1c6c(C=[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)cccc6 | InChi: | InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24 | Synonyms: | SALOPHEN IRON CHELATE | Definition date: | 2005-03-15 | Last modified: | 2021-03-01 | Identifier: | [2,2'-{benzene-1,2-diylbis[(nitrilo-kappaN)methylylidene]}diphenolato(2-)-kappaO]iron(2+) |
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| YCL | Name: | 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid | Formula: | C15 H19 Cl N4 O4 | SMILES: | ClCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O | InChi: | InChI=1S/C15H19ClN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1 | Synonyms: | o-Cl-amidine | Definition date: | 2011-08-08 | Last modified: | 2021-03-01 | Identifier: | 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid |
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| YFF | Name: | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid | Formula: | C15 H19 F N4 O4 | SMILES: | FCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O | InChi: | InChI=1S/C15H19FN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1 | Synonyms: | o-F-amidine | Definition date: | 2011-08-16 | Last modified: | 2021-03-01 | Identifier: | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid |
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