 | | 9D2 | | Name: | 2-ethyl-2-(hydroxymethyl)propane-1,3-diol | | Formula: | C6 H14 O3 | | SMILES: | CCC(CO)(CO)CO | | InChi: | InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3 | | Definition date: | 2017-05-09 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | 2-ethyl-2-(hydroxymethyl)propane-1,3-diol |
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 | | 4YY | | Name: | N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide | | Formula: | C26 H33 F N4 O4 S | | SMILES: | C1CC1(F)C(=O)NC(C(C)(C)C)C(=O)N2CC(O)CC2C(=O)NCc3ccc(cc3)c4scnc4C | | InChi: | InChI=1S/C26H33FN4O4S/c1-15-20(36-14-29-15)17-7-5-16(6-8-17)12-28-22(33)19-11-18(32)13-31(19)23(34)21(25(2,3)4)30-24(35)26(27)9-10-26/h5-8,14,18-19,21,32H,9-13H2,1-4H3,(H,28,33)(H,30,35)/t18-,19+,21-/m1/s1 | | Definition date: | 2015-06-29 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide |
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 | | CGG | | Name: | Chlorogenic acid | | Formula: | C16 H18 O9 | | SMILES: | O[CH]1C[C](O)(C[CH](OC(=O)C=Cc2ccc(O)c(O)c2)[CH]1O)C(O)=O | | InChi: | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14-,16-/m0/s1 | | Definition date: | 2016-11-11 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | (1~{S},3~{R},4~{S},5~{S})-3-[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid |
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 | | 8OH | | Name: | 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine | | Formula: | C19 H16 N4 S | | SMILES: | Nc1ccc2c(NCc3sccc3)nc(nc2c1)c4ccccc4 | | InChi: | InChI=1S/C19H16N4S/c20-14-8-9-16-17(11-14)22-18(13-5-2-1-3-6-13)23-19(16)21-12-15-7-4-10-24-15/h1-11H,12,20H2,(H,21,22,23) | | Definition date: | 2017-02-14 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine |
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 | | 8OK | | Name: | 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine | | Formula: | C26 H27 N5 O | | SMILES: | Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5 | | InChi: | InChI=1S/C26H27N5O/c27-21-8-11-23-24(18-21)29-25(30-26(23)28-13-12-19-4-2-1-3-5-19)20-6-9-22(10-7-20)31-14-16-32-17-15-31/h1-11,18H,12-17,27H2,(H,28,29,30) | | Definition date: | 2017-02-14 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine |
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 | | 8ON | | Name: | 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone | | Formula: | C28 H30 N6 O | | SMILES: | CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc(NCCc4ccccc4)c5ccc(N)cc5n3 | | InChi: | InChI=1S/C28H30N6O/c1-20(35)33-15-17-34(18-16-33)24-10-7-22(8-11-24)27-31-26-19-23(29)9-12-25(26)28(32-27)30-14-13-21-5-3-2-4-6-21/h2-12,19H,13-18,29H2,1H3,(H,30,31,32) | | Definition date: | 2017-02-14 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone |
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 | | 8OT | | Name: | 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine | | Formula: | C20 H18 N4 S | | SMILES: | Nc1ccc2c(NCCc3sccc3)nc(nc2c1)c4ccccc4 | | InChi: | InChI=1S/C20H18N4S/c21-15-8-9-17-18(13-15)23-19(14-5-2-1-3-6-14)24-20(17)22-11-10-16-7-4-12-25-16/h1-9,12-13H,10-11,21H2,(H,22,23,24) | | Definition date: | 2017-02-14 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine |
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 | | 8OW | | Name: | ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine | | Formula: | C21 H17 F N4 | | SMILES: | Nc1ccc2c(NCc3ccc(F)cc3)nc(nc2c1)c4ccccc4 | | InChi: | InChI=1S/C21H17FN4/c22-16-8-6-14(7-9-16)13-24-21-18-11-10-17(23)12-19(18)25-20(26-21)15-4-2-1-3-5-15/h1-12H,13,23H2,(H,24,25,26) | | Definition date: | 2017-02-14 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine |
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 | | 8RO | | Name: | [(2~{R},3~{S},5~{R})-5-(5-methyl-2-oxidanylidene-7-thia-1,3-diazabicyclo[4.1.0]hept-5-en-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite | | Formula: | C10 H15 N2 O6 P S | | SMILES: | CC1=C2SN2C(=O)N(C1)[CH]3C[CH](O)[CH](COP(O)O)O3 | | InChi: | InChI=1S/C10H15N2O6PS/c1-5-3-11(10(14)12-9(5)20-12)8-2-6(13)7(18-8)4-17-19(15)16/h6-8,13,15-16H,2-4H2,1H3/t6-,7+,8+,12?/m0/s1 | | Definition date: | 2017-09-01 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | [(2~{R},3~{S},5~{R})-5-(5-methyl-2-oxidanylidene-7-thia-1,3-diazabicyclo[4.1.0]hept-5-en-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite |
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 | | BW1 | | Name: | ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine | | Formula: | C23 H22 N4 O | | SMILES: | Nc1ccc2c(NCc3occ(CC4CC4)c3)nc(nc2c1)c5ccccc5 | | InChi: | InChI=1S/C23H22N4O/c24-18-8-9-20-21(12-18)26-22(17-4-2-1-3-5-17)27-23(20)25-13-19-11-16(14-28-19)10-15-6-7-15/h1-5,8-9,11-12,14-15H,6-7,10,13,24H2,(H,25,26,27) | | Definition date: | 2017-02-14 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine |
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 | | B4B | | Name: | 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline | | Formula: | C25 H22 N6 | | SMILES: | C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5cccc6ncccc56 | | InChi: | InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2 | | Definition date: | 2017-09-07 | | Last modified: | 2017-09-15 | | Release date: | 2017-09-20 | | Identifier: | 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline |
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 | | 4EX | | Name: | (3~{a}~{S},6~{S},6~{a}~{R})-3~{a}-methyl-2,2-bis(oxidanyl)-6,6~{a}-dihydro-5~{H}-furo[2,3-d][1,3,2]dioxaborol-6-ol | | Formula: | C5 H10 B O6 | | SMILES: | C[C]12OC[CH](O)[CH]1O[B](O)(O)O2 | | InChi: | InChI=1S/C5H10BO6/c1-5-4(3(7)2-10-5)11-6(8,9)12-5/h3-4,7-9H,2H2,1H3/t3-,4+,5+/m0/s1 | | Definition date: | 2015-03-13 | | Last modified: | 2017-09-11 | | Release date: | 2016-03-23 | | Identifier: | (3aS,6S,6aR)-3a-methyl-2,2-bis(oxidanyl)-6,6a-dihydro-5H-furo[2,3-d][1,3,2]dioxaborol-6-ol |
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 | | JR4 | | Name: | ~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide | | Formula: | C17 H18 F N3 O3 S | | SMILES: | CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc3ccc(F)cc3 | | InChi: | InChI=1S/C17H18FN3O3S/c1-11-8-14-15(21(3)17(22)20(14)2)9-16(11)25(23,24)19-10-12-4-6-13(18)7-5-12/h4-9,19H,10H2,1-3H3 | | Definition date: | 2017-08-16 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | ~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide |
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 | | JR5 | | Name: | (2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide | | Formula: | C18 H21 F N4 O3 S | | SMILES: | Cn1nc2CCCc2c1NC(=O)[CH]3CCCN3[S](=O)(=O)c4ccc(F)cc4 | | InChi: | InChI=1S/C18H21FN4O3S/c1-22-17(14-4-2-5-15(14)21-22)20-18(24)16-6-3-11-23(16)27(25,26)13-9-7-12(19)8-10-13/h7-10,16H,2-6,11H2,1H3,(H,20,24)/t16-/m0/s1 | | Definition date: | 2017-08-16 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | (2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide |
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 | | JR6 | | Name: | 2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide | | Formula: | C16 H19 N3 O2 S | | SMILES: | COc1ccc(SCC(=O)Nc2n(C)nc3CCCc23)cc1 | | InChi: | InChI=1S/C16H19N3O2S/c1-19-16(13-4-3-5-14(13)18-19)17-15(20)10-22-12-8-6-11(21-2)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,17,20) | | Definition date: | 2017-08-16 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | 2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide |
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 | | SGT | | Name: | 2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione | | Formula: | C10 H16 N5 O12 P3 S | | SMILES: | P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)n2cnc3C(=S)NC(=Nc23)N)(O)=O | | InChi: | InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(31)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,31)/t4-,5+,6+/m0/s1 | | Definition date: | 2017-08-03 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | 2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione |
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 | | MSW | | Name: | [(1S)-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid | | Formula: | C13 H20 N O5 P | | SMILES: | CCC[P](O)(=O)O[CH](CNC(=O)OC)c1ccccc1 | | InChi: | InChI=1S/C13H20NO5P/c1-3-9-20(16,17)19-12(10-14-13(15)18-2)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,14,15)(H,16,17)/t12-/m1/s1 | | Definition date: | 2016-09-06 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | [(1~{S})-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid |
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 | | 9W6 | | Name: | ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate | | Formula: | C15 H12 N4 O4 S2 | | SMILES: | N(C(OCC)=O)C(=O)c1ccsc1NC(c3sc2ccncc2n3)=O | | InChi: | InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22) | | Definition date: | 2017-06-05 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate |
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 | | 73Y | | Name: | 6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide | | Formula: | C29 H18 Br N5 O | | SMILES: | Brc1cnc2[nH]cnc2c1C(=O)N[CH]3c4ccccc4c5c3cccc5c6cnc7ccccc7c6 | | InChi: | InChI=1S/C29H18BrN5O/c30-22-14-32-28-27(33-15-34-28)25(22)29(36)35-26-20-8-3-2-7-19(20)24-18(9-5-10-21(24)26)17-12-16-6-1-4-11-23(16)31-13-17/h1-15,26H,(H,35,36)(H,32,33,34)/t26-/m1/s1 | | Definition date: | 2016-08-22 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | 6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide |
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 | | 75Q | | Name: | 1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine | | Formula: | C23 H24 Cl2 N4 O | | SMILES: | C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4ccc(C)nc4C | | InChi: | InChI=1S/C23H24Cl2N4O/c1-15-3-4-18(16(2)28-15)14-30-23-20(24)11-19(12-21(23)25)17-5-6-27-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3 | | Definition date: | 2016-09-02 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | 1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine |
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 | | 75R | | Name: | 1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine | | Formula: | C23 H24 Cl2 N4 O | | SMILES: | C1N(CCNC1)c2cc(ccn2)c3cc(Cl)c(c(c3)Cl)OCc4c(C)ccnc4C | | InChi: | InChI=1S/C23H24Cl2N4O/c1-15-3-5-27-16(2)19(15)14-30-23-20(24)11-18(12-21(23)25)17-4-6-28-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3 | | Definition date: | 2016-09-02 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | 1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine |
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 | | 75S | | Name: | 1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine | | Formula: | C22 H22 Cl2 N4 O | | SMILES: | C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4cccnc4C | | InChi: | InChI=1S/C22H22Cl2N4O/c1-15-17(3-2-5-26-15)14-29-22-19(23)11-18(12-20(22)24)16-4-6-27-21(13-16)28-9-7-25-8-10-28/h2-6,11-13,25H,7-10,14H2,1H3 | | Definition date: | 2016-09-02 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | 1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine |
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 | | 75T | | Name: | 2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine | | Formula: | C24 H26 N2 O | | SMILES: | C1CNCCC1c2cc(ccc2)c3ccc(cc3)OCc4c(nccc4)C | | InChi: | InChI=1S/C24H26N2O/c1-18-23(6-3-13-26-18)17-27-24-9-7-19(8-10-24)21-4-2-5-22(16-21)20-11-14-25-15-12-20/h2-10,13,16,20,25H,11-12,14-15,17H2,1H3 | | Definition date: | 2016-09-02 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | 2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine |
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 | | A1Y | | Name: | 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile | | Formula: | C12 H15 N3 O | | SMILES: | N2(c1c(C#N)c(C)cc(C)n1)CCOCC2 | | InChi: | InChI=1S/C12H15N3O/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3 | | Definition date: | 2017-07-05 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile |
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 | | A2J | | Name: | 3-(trifluoromethyl)quinoxalin-2(1H)-one | | Formula: | C9 H5 F3 N2 O | | SMILES: | c21c(cccc1)NC(=O)C(=N2)C(F)(F)F | | InChi: | InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15) | | Definition date: | 2017-07-05 | | Last modified: | 2017-09-08 | | Release date: | 2017-09-13 | | Identifier: | 3-(trifluoromethyl)quinoxalin-2(1H)-one |
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