| A2I | Name: | 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide | Formula: | C21 H21 N3 O2 S | SMILES: | Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1 | InChi: | InChI=1S/C21H21N3O2S/c1-15-11-16(2)23-21(22-15)27-14-20(25)24-18-8-6-7-17(12-18)13-26-19-9-4-3-5-10-19/h3-12H,13-14H2,1-2H3,(H,24,25) | Definition date: | 2017-11-15 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[3-(phenoxymethyl)phenyl]ethanamide |
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| A2X | Name: | 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide | Formula: | C20 H19 N3 O S2 | SMILES: | Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n1 | InChi: | InChI=1S/C20H19N3OS2/c1-14-12-15(2)22-20(21-14)25-13-19(24)23-16-8-10-18(11-9-16)26-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,23,24) | Definition date: | 2017-11-15 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-(4-phenylsulfanylphenyl)ethanamide |
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| BKJ | Name: | 1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one | Formula: | C26 H28 N6 O2 | SMILES: | C6CC(n5c1CCN(C(C)=O)Cc1c(c2cccc3c2cnc(c3)c4cnn(c4)C)n5)CCO6 | InChi: | InChI=1S/C26H28N6O2/c1-17(33)31-9-6-25-23(16-31)26(29-32(25)20-7-10-34-11-8-20)21-5-3-4-18-12-24(27-14-22(18)21)19-13-28-30(2)15-19/h3-5,12-15,20H,6-11,16H2,1-2H3 | Definition date: | 2017-08-09 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one |
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| RTF | Name: | 3-[[6-(3,5-dimethylpyridin-2-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid | Formula: | C23 H21 N3 O4 | SMILES: | Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ncc(C)cc4C)cc13 | InChi: | InChI=1S/C23H21N3O4/c1-14-9-15(2)22(24-12-14)30-18-7-8-19-20(11-18)26(3)21(25-19)13-29-17-6-4-5-16(10-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28) | Definition date: | 2018-02-02 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 3-[[6-(3,5-dimethylpyridin-2-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid |
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| D0V | Name: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one | Formula: | C26 H19 Cl F N3 O2 S2 | SMILES: | C=1(C(=O)NC(CC=1O)(c2ccsc2)c3cccc(n3)Nc4ccc(cc4)F)Sc5ccccc5Cl | InChi: | InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,32H,14H2,(H,29,30)(H,31,33)/t26-/m1/s1 | Definition date: | 2017-10-13 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one |
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| D0Y | Name: | (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one | Formula: | C27 H19 Cl F N O3 S2 | SMILES: | C=1(C(=O)OC(CC=1O)(c3cc(Nc2ccc(cc2)F)ccc3)c4ccsc4)Sc5ccccc5Cl | InChi: | InChI=1S/C27H19ClFNO3S2/c28-22-6-1-2-7-24(22)35-25-23(31)15-27(33-26(25)32,18-12-13-34-16-18)17-4-3-5-21(14-17)30-20-10-8-19(29)9-11-20/h1-14,16,30-31H,15H2/t27-/m1/s1 | Definition date: | 2017-10-13 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one |
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| C30 | Name: | 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose | Formula: | C38 H65 N O12 P2 | SMILES: | CC(=CCC/C(C)=C/CCC(C)=[C@H]CC/C(C)=C/CCC(=[C@H]CCC(=C/COP(O)(=O)OP(=O)(O)OC1C(C(C(C(CO)O1)O)O)NC(C)=O)C)C)C | InChi: | InChI=1S/C38H65NO12P2/c1-27(2)14-9-15-28(3)16-10-17-29(4)18-11-19-30(5)20-12-21-31(6)22-13-23-32(7)24-25-48-52(44,45)51-53(46,47)50-38-35(39-33(8)41)37(43)36(42)34(26-40)49-38/h14,16,18,20,22,24,34-38,40,42-43H,9-13,15,17,19,21,23,25-26H2,1-8H3,(H,39,41)(H,44,45)(H,46,47)/b28-16+,29-18+,30-20+,31-22-,32-24-/t34-,35-,36-,37-,38-/m1/s1 | Definition date: | 2018-10-09 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose |
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| DUE | Name: | (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid | Formula: | C26 H28 N6 O6 S2 | SMILES: | NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[CH](CCCNC(N)=N)C(O)=O | InChi: | InChI=1S/C26H28N6O6S2/c27-14-15-3-5-16(6-4-15)18-12-17-7-10-38-22(17)21(13-18)40(36,37)32-19-8-11-39-23(19)24(33)31-20(25(34)35)2-1-9-30-26(28)29/h3-8,10-13,20,32H,1-2,9,14,27H2,(H,31,33)(H,34,35)(H4,28,29,30)/t20-/m0/s1 | Definition date: | 2018-01-31 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid |
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| F5G | Name: | (2R,3R,4S,5R,6S)-3-(acetylamino)-5-(formylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) | Formula: | C18 H28 N4 O16 P2 | SMILES: | C(OP(OP(OC1C(NC(=O)C)C(C(NC=O)C(C)O1)O)(=O)O)(O)=O)C3C(C(C(N2C(NC(C=C2)=O)=O)O3)O)O | InChi: | InChI=1S/C18H28N4O16P2/c1-7-11(19-6-23)14(27)12(20-8(2)24)17(35-7)37-40(32,33)38-39(30,31)34-5-9-13(26)15(28)16(36-9)22-4-3-10(25)21-18(22)29/h3-4,6-7,9,11-17,26-28H,5H2,1-2H3,(H,19,23)(H,20,24)(H,30,31)(H,32,33)(H,21,25,29)/t7-,9+,11-,12+,13+,14-,15+,16+,17+/m0/s1 | Definition date: | 2018-02-28 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | (2R,3R,4S,5R,6S)-3-(acetylamino)-5-(formylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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| FVK | Name: | ~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide | Formula: | C16 H25 N3 O5 | SMILES: | O[CH](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2 | InChi: | InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/t14-/m0/s1 | Definition date: | 2018-07-31 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | ~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide |
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| FVN | Name: | ~{N}-[5-[(1~{S})-2-[[(2~{S})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide | Formula: | C19 H24 N2 O4 | SMILES: | COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c(NC=O)c2)cc1 | InChi: | InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1 | Definition date: | 2018-07-31 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | ~{N}-[5-[(1~{S})-2-[[(2~{S})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide |
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| GJG | Name: | 6-(cyclohexylamino)pyridine-3-carboxamide | Formula: | C12 H17 N3 O | SMILES: | n1cc(ccc1NC2CCCCC2)C(=O)N | InChi: | InChI=1S/C12H17N3O/c13-12(16)9-6-7-11(14-8-9)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,13,16)(H,14,15) | Definition date: | 2018-05-23 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 6-(cyclohexylamino)pyridine-3-carboxamide |
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| GKY | Name: | N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine | Formula: | C23 H33 N O2 | SMILES: | c1(ccc(c(c1)OCCc2ccccc2)OC)CCN(CCC)CCC | InChi: | InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3 | Definition date: | 2018-05-29 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine |
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| GM4 | Name: | (2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol | Formula: | C19 H27 N O | SMILES: | C1(C)C2(c3c(CC1N(CC2)C[C@H]=C(C)C)ccc(c3)O)C | InChi: | InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1 | Definition date: | 2018-05-29 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | (2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol |
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| GMJ | Name: | 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one | Formula: | C21 H23 Cl F N O2 | SMILES: | C(CC(c1ccc(F)cc1)=O)CN2CCC(O)(CC2)c3ccc(cc3)Cl | InChi: | InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | Definition date: | 2018-05-30 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one |
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| GQ5 | Name: | 1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide | Formula: | C22 H24 N6 O | SMILES: | C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2 | InChi: | InChI=1S/C22H24N6O/c1-14-4-3-9-28(14)13-21-25-18-7-6-17(11-19(18)26-21)24-22(29)15-5-8-20-16(10-15)12-23-27(20)2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,29)(H,25,26)/t14-/m0/s1 | Definition date: | 2018-10-02 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide |
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| GQ8 | Name: | 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide | Formula: | C24 H26 N6 O | SMILES: | C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(ncc5c4)C6CC6)ccc3n2 | InChi: | InChI=1S/C24H26N6O/c1-15-3-2-10-29(15)14-23-27-20-8-5-18(12-21(20)28-23)26-24(31)16-4-9-22-17(11-16)13-25-30(22)19-6-7-19/h4-5,8-9,11-13,15,19H,2-3,6-7,10,14H2,1H3,(H,26,31)(H,27,28)/t15-/m0/s1 | Definition date: | 2018-10-02 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide |
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| GUQ | Name: | 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione | Formula: | C18 H13 N3 O3 S | SMILES: | COc1ccccc1C2=C(Nc3sc4ccccc4n3)C(=O)NC2=O | InChi: | InChI=1S/C18H13N3O3S/c1-24-12-8-4-2-6-10(12)14-15(17(23)21-16(14)22)20-18-19-11-7-3-5-9-13(11)25-18/h2-9H,1H3,(H2,19,20,21,22,23) | Definition date: | 2018-10-10 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione |
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| JFJ | Name: | 1-(3-chlorophenyl)-N-methylmethanamine | Formula: | C8 H10 Cl N | SMILES: | CNCc1cccc(Cl)c1 | InChi: | InChI=1S/C8H10ClN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3 | Definition date: | 2018-09-10 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 1-(3-chlorophenyl)-N-methylmethanamine |
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| JFM | Name: | N-(2-phenylethyl)methanesulfonamide | Formula: | C9 H13 N O2 S | SMILES: | c1cccc(CCNS(C)(=O)=O)c1 | InChi: | InChI=1S/C9H13NO2S/c1-13(11,12)10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 | Definition date: | 2018-09-10 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | N-(2-phenylethyl)methanesulfonamide |
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| JFP | Name: | N-(4-methyl-1,3-thiazol-2-yl)propanamide | Formula: | C7 H10 N2 O S | SMILES: | CCC(=O)Nc1nc(cs1)C | InChi: | InChI=1S/C7H10N2OS/c1-3-6(10)9-7-8-5(2)4-11-7/h4H,3H2,1-2H3,(H,8,9,10) | Definition date: | 2018-09-10 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | N-(4-methyl-1,3-thiazol-2-yl)propanamide |
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| JFV | Name: | methyl 2-(4-aminophenoxy)benzoate | Formula: | C14 H13 N O3 | SMILES: | c2(Oc1ccc(cc1)N)c(C(OC)=O)cccc2 | InChi: | InChI=1S/C14H13NO3/c1-17-14(16)12-4-2-3-5-13(12)18-11-8-6-10(15)7-9-11/h2-9H,15H2,1H3 | Definition date: | 2018-09-10 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | methyl 2-(4-aminophenoxy)benzoate |
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| JFY | Name: | N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide | Formula: | C11 H17 N O2 S | SMILES: | c1c(C(CC)C)ccc(c1)NS(C)(=O)=O | InChi: | InChI=1S/C11H17NO2S/c1-4-9(2)10-5-7-11(8-6-10)12-15(3,13)14/h5-9,12H,4H2,1-3H3/t9-/m0/s1 | Definition date: | 2018-09-10 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide |
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| JG4 | Name: | 2-(thiophen-2-yl)-1H-imidazole | Formula: | C7 H6 N2 S | SMILES: | c2cc(c1nccn1)sc2 | InChi: | InChI=1S/C7H6N2S/c1-2-6(10-5-1)7-8-3-4-9-7/h1-5H,(H,8,9) | Definition date: | 2018-09-10 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 2-(thiophen-2-yl)-1H-imidazole |
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| JGA | Name: | N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea | Formula: | C7 H11 N3 O2 | SMILES: | CCNC(=O)Nc1noc(c1)C | InChi: | InChI=1S/C7H11N3O2/c1-3-8-7(11)9-6-4-5(2)12-10-6/h4H,3H2,1-2H3,(H2,8,9,10,11) | Definition date: | 2018-09-10 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea |
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