 | | HK0 | | Name: | 3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one | | Formula: | C26 H26 N4 O6 | | SMILES: | [O-][N+](=O)c1ccc(cc1OC)c4ccc5C(=O)Nc3cccc(OCCN2CCOCC2)c3Nc5c4 | | InChi: | InChI=1S/C26H26N4O6/c1-34-24-16-18(6-8-22(24)30(32)33)17-5-7-19-21(15-17)27-25-20(28-26(19)31)3-2-4-23(25)36-14-11-29-9-12-35-13-10-29/h2-8,15-16,27H,9-14H2,1H3,(H,28,31) | | Definition date: | 2012-07-02 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | 3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one |
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 | | 17N | | Name: | 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid | | Formula: | C18 H12 O7 | | SMILES: | O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O | | InChi: | InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22) | | Definition date: | 2011-03-22 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid |
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 | | YZ6 | | Name: | (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide | | Formula: | C25 H35 N O6 | | SMILES: | O=C(NCCC(c1occc1)c2ccccc2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C | | InChi: | InChI=1S/C25H35NO6/c1-25(2,3)14-12-19(27)21(28)22(29)23(31-4)24(30)26-15-13-18(20-11-8-16-32-20)17-9-6-5-7-10-17/h5-12,14,16,18-19,21-23,27-29H,13,15H2,1-4H3,(H,26,30)/b14-12+/t18-,19-,21+,22-,23-/m1/s1 | | Definition date: | 2012-06-17 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | (2R,3R,4S,5R,6E)-N-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name) |
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 | | 0JX | | Name: | (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate | | Formula: | C4 H10 O8 P2 | | SMILES: | O=P(O)(O)OP(=O)(OCCC=CO)O | | InChi: | InChI=1S/C4H10O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h1,3,5H,2,4H2,(H,9,10)(H2,6,7,8)/b3-1+ | | Definition date: | 2012-01-27 | | Last modified: | 2012-08-31 | | Release date: | 2012-08-31 | | Identifier: | (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate |
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 | | 0RZ | | Name: | (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid | | Formula: | C11 H10 N2 O4 | | SMILES: | O=C(Nc1cc(ccc1)C(=O)N)C=CC(=O)O | | InChi: | InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+ | | Definition date: | 2012-05-11 | | Last modified: | 2012-08-31 | | Release date: | 2012-08-31 | | Identifier: | (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid |
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 | | 0S0 | | Name: | 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide | | Formula: | C11 H10 N4 O4 S | | SMILES: | O=C2C(/N=N/c1ccc(cc1)S(=O)(=O)N)=CC=C(O)N2 | | InChi: | InChI=1S/C11H10N4O4S/c12-20(18,19)8-3-1-7(2-4-8)14-15-9-5-6-10(16)13-11(9)17/h1-6H,(H2,12,18,19)(H2,13,16,17)/b15-14+ | | Definition date: | 2012-05-14 | | Last modified: | 2012-08-17 | | Identifier: | 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide |
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 | | 1U9 | | Name: | 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide | | Formula: | C21 H20 N2 O | | SMILES: | OCCc1cccc(c1)C=Cc3cc2ccc(C(=[N@H])N)cc2cc3 | | InChi: | InChI=1S/C21H20N2O/c22-21(23)20-9-8-18-13-17(6-7-19(18)14-20)5-4-15-2-1-3-16(12-15)10-11-24/h1-9,12-14,24H,10-11H2,(H3,22,23)/b5-4+ | | Definition date: | 2012-07-01 | | Last modified: | 2012-08-17 | | Identifier: | 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide |
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 | | 7HK | | Name: | methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate | | Formula: | C21 H18 N4 O3 | | SMILES: | O=C(OC)Cc4cc1c(Nc3c(C(=O)N1)ccc(Nc2ccncc2)c3)cc4 | | InChi: | InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27) | | Definition date: | 2012-07-06 | | Last modified: | 2012-08-17 | | Identifier: | methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate |
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 | | 5HK | | Name: | 2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide | | Formula: | C24 H22 N4 O5 | | SMILES: | [O-][N+](=O)c1ccc(cc1OC)c4cc3Nc2c(cc(cc2)CC(=O)N(C)C)NC(=O)c3cc4 | | InChi: | InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30) | | Definition date: | 2012-07-06 | | Last modified: | 2012-08-17 | | Identifier: | 2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide |
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 | | 3T1 | | Name: | (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | | Formula: | C26 H23 Cl N2 O3 | | SMILES: | Clc1c(O)c(OC)cc(c1)C5Nc2ccccc2NC4=C5C(=O)CC(c3ccccc3)C4 | | InChi: | InChI=1S/C26H23ClN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25-/m0/s1 | | Definition date: | 2011-08-01 | | Last modified: | 2012-08-17 | | Identifier: | (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one |
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 | | 3TI | | Name: | 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol | | Formula: | C17 H13 N O2 | | SMILES: | Oc3ccc(N=Cc1c2c(ccc1O)cccc2)cc3 | | InChi: | InChI=1S/C17H13NO2/c19-14-8-6-13(7-9-14)18-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,19-20H/b18-11+ | | Definition date: | 2011-08-26 | | Last modified: | 2012-08-17 | | Identifier: | 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol |
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 | | 6HK | | Name: | methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate | | Formula: | C20 H18 N4 O3 | | SMILES: | O=C(OC)Cc3cc4NC(=O)c2c(cc(c1cncn1C)cc2)Nc4cc3 | | InChi: | InChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26) | | Definition date: | 2012-07-06 | | Last modified: | 2012-08-17 | | Identifier: | methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate |
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 | | HK6 | | Name: | 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one | | Formula: | C13 H9 Cl N2 O | | SMILES: | Clc3cc1c(Nc2c(C(=O)N1)cccc2)cc3 | | InChi: | InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17) | | Definition date: | 2012-07-02 | | Last modified: | 2012-08-17 | | Identifier: | 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one |
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 | | HK7 | | Name: | 2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide | | Formula: | C20 H15 N3 O2 | | SMILES: | O=C(N)c1ccccc1c4cc3Nc2c(cccc2)NC(=O)c3cc4 | | InChi: | InChI=1S/C20H15N3O2/c21-19(24)14-6-2-1-5-13(14)12-9-10-15-18(11-12)22-16-7-3-4-8-17(16)23-20(15)25/h1-11,22H,(H2,21,24)(H,23,25) | | Definition date: | 2012-07-02 | | Last modified: | 2012-08-17 | | Identifier: | 2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide |
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 | | HK8 | | Name: | (3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid | | Formula: | C15 H11 Cl N2 O3 | | SMILES: | O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3 | | InChi: | InChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20) | | Definition date: | 2012-07-02 | | Last modified: | 2012-08-17 | | Identifier: | (3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid |
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 | | HK9 | | Name: | 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid | | Formula: | C21 H16 N2 O4 | | SMILES: | O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)NC(=O)c3cc4 | | InChi: | InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)(H,25,26) | | Definition date: | 2012-07-02 | | Last modified: | 2012-08-17 | | Identifier: | 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid |
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 | | TC6 | | Name: | (2E)-Hexenoyl-CoA | | Formula: | C27 H40 N7 O17 P3 S | | SMILES: | CCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23 | | InChi: | InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b7-6+/t16-,20-,21-,22+,26-/m1/s1 | | Definition date: | 2011-07-29 | | Last modified: | 2012-08-03 | | Identifier: | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-hex-2-enoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate |
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 | | FMR | | Name: | FUMARATE | | Formula: | C4 H2 O4 | | SMILES: | [O-]C(=O)C=CC([O-])=O | | InChi: | InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+ | | Definition date: | 1999-11-17 | | Last modified: | 2012-08-01 | | Identifier: | (2E)-but-2-enedioate |
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 | | 0JW | | Name: | (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile | | Formula: | C10 H10 N2 O3 | | SMILES: | N#C/C(=Cc1cc(O)c(O)cc1)C(O)N | | InChi: | InChI=1S/C10H10N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,10,13-15H,12H2/b7-3+/t10-/m1/s1 | | Definition date: | 2012-01-27 | | Last modified: | 2012-07-27 | | Identifier: | (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile |
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 | | 7SP | | Name: | (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide | | Formula: | C19 H17 N3 O2 | | SMILES: | O=C(NN=Cc2c1ccccc1c(O)cc2)C(c3ccccc3)N | | InChi: | InChI=1S/C19H17N3O2/c20-18(13-6-2-1-3-7-13)19(24)22-21-12-14-10-11-17(23)16-9-5-4-8-15(14)16/h1-12,18,23H,20H2,(H,22,24)/b21-12+/t18-/m1/s1 | | Definition date: | 2011-08-11 | | Last modified: | 2012-07-27 | | Identifier: | (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide |
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 | | Y0X | | Name: | 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid) | | Formula: | C34 H28 N6 O16 S4 | | SMILES: | O=S(=O)(O)c6c5ccc(/N=N/c1ccc(cc1OC)c4ccc(/N=N/c3ccc2c(cc(c(c2c3O)N)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4)c(O)c5c(N)c(c6)S(=O)(=O)O | | InChi: | InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+ | | Definition date: | 2011-10-06 | | Last modified: | 2012-07-13 | | Identifier: | 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid) |
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 | | RQX | | Name: | 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione | | Formula: | C15 H21 N O3 | | SMILES: | O=C1C(=C(C(=O)C(=C1OC)N)C)CC=C(/C)CCC | | InChi: | InChI=1S/C15H21NO3/c1-5-6-9(2)7-8-11-10(3)13(17)12(16)15(19-4)14(11)18/h7H,5-6,8,16H2,1-4H3/b9-7+ | | Definition date: | 2012-04-25 | | Last modified: | 2012-07-06 | | Identifier: | 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione |
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 | | H5W | | Name: | 6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | | Formula: | C21 H26 F N3 O | | SMILES: | Fc1cccc(c1)/C=C/CCOC2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C21H26FN3O/c1-15-9-19(25-21(23)10-15)12-17-13-24-14-20(17)26-8-3-2-5-16-6-4-7-18(22)11-16/h2,4-7,9-11,17,20,24H,3,8,12-14H2,1H3,(H2,23,25)/b5-2+/t17-,20+/m1/s1 | | Definition date: | 2011-11-23 | | Last modified: | 2012-07-06 | | Identifier: | 6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
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 | | WF3 | | Name: | methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate | | Formula: | C22 H19 F3 N2 O4 | | SMILES: | O=C(OC)C(=COC)c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C | | InChi: | InChI=1S/C22H19F3N2O4/c1-13-8-9-17-18(10-13)26-19(22(23,24)25)20(27-17)31-11-14-6-4-5-7-15(14)16(12-29-2)21(28)30-3/h4-10,12H,11H2,1-3H3/b16-12+ | | Definition date: | 2011-08-30 | | Last modified: | 2012-06-29 | | Identifier: | methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate |
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 | | 02I | | Name: | (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate | | Formula: | C10 H12 N5 O6 P | | SMILES: | O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4 | | InChi: | InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1 | | Definition date: | 2011-07-27 | | Last modified: | 2012-06-22 | | Identifier: | (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate |
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