| D8P | Name: | [(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol | Formula: | C12 H19 N3 O | SMILES: | c21CNCCC(N(c1nc(cc2)C)C)CO | InChi: | InChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1 | Definition date: | 2017-10-23 | Last modified: | 2020-04-17 | Release date: | 2020-04-22 | Identifier: | [(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol |
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| M4H | Name: | 5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid | Formula: | C19 H19 N3 O4 | SMILES: | OC(=O)C1=CN(CC2(CCCC2)n3ccc4cccnc34)C=C(O)C1=O | InChi: | InChI=1S/C19H19N3O4/c23-15-11-21(10-14(16(15)24)18(25)26)12-19(6-1-2-7-19)22-9-5-13-4-3-8-20-17(13)22/h3-5,8-11,23H,1-2,6-7,12H2,(H,25,26) | Definition date: | 2019-10-03 | Last modified: | 2020-04-10 | Release date: | 2020-04-15 | Identifier: | 5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid |
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| KDZ | Name: | (3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid | Formula: | C16 H16 B O5 S | SMILES: | OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12 | InChi: | InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m0/s1 | Definition date: | 2019-05-14 | Last modified: | 2020-04-09 | Release date: | 2020-03-25 | Identifier: | (4~{R})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid |
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| KL8 | Name: | (3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid | Formula: | C16 H16 B O5 S | SMILES: | OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12 | InChi: | InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m1/s1 | Definition date: | 2019-06-04 | Last modified: | 2020-04-09 | Release date: | 2020-03-25 | Identifier: | (4~{S})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid |
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| RH7 | Name: | methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate | Formula: | C13 H15 N3 O3 | SMILES: | c41nccnc1C3CC2CN(C(OC)=O)CC2(O3)C4 | InChi: | InChI=1S/C13H15N3O3/c1-18-12(17)16-6-8-4-10-11-9(14-2-3-15-11)5-13(8,7-16)19-10/h2-3,8,10H,4-7H2,1H3/t8-,10-,13+/m0/s1 | Definition date: | 2020-02-12 | Last modified: | 2020-04-03 | Release date: | 2020-04-08 | Identifier: | methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate |
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| RJG | Name: | (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one | Formula: | C16 H18 N2 O | SMILES: | N13C5CC2CNCC12C(CC5c4c(C3)cccc4)=O | InChi: | InChI=1S/C16H18N2O/c19-15-6-13-12-4-2-1-3-10(12)8-18-14(13)5-11-7-17-9-16(11,15)18/h1-4,11,13-14,17H,5-9H2/t11-,13-,14-,16+/m1/s1 | Definition date: | 2020-02-12 | Last modified: | 2020-04-03 | Release date: | 2020-04-08 | Identifier: | (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one |
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| R7V | Name: | (1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid | Formula: | C30 H29 F8 N O5 S | SMILES: | c1c(cc2c(c1)C3(C(CC2)N(CC3)C(=O)C4CCC(CC4C)C(O)=O)S(c5ccc(cc5)F)(=O)=O)C(C(F)(F)F)(F)C(F)(F)F | InChi: | InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1 | Definition date: | 2020-02-06 | Last modified: | 2020-04-03 | Release date: | 2020-04-08 | Identifier: | (1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid |
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| KW8 | Name: | (1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole | Formula: | C13 H16 N2 | SMILES: | CC[CH]1NCCc2c1[nH]c3ccccc23 | InChi: | InChI=1S/C13H16N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-6,11,14-15H,2,7-8H2,1H3/t11-/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-04-03 | Release date: | 2020-04-08 | Identifier: | (1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole |
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| KWH | Name: | (1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole | Formula: | C14 H18 N2 | SMILES: | CCC[CH]1NCCc2c1[nH]c3ccccc23 | InChi: | InChI=1S/C14H18N2/c1-2-5-13-14-11(8-9-15-13)10-6-3-4-7-12(10)16-14/h3-4,6-7,13,15-16H,2,5,8-9H2,1H3/t13-/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-04-03 | Release date: | 2020-04-08 | Identifier: | (1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole |
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| KWQ | Name: | (1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole | Formula: | C15 H20 N2 | SMILES: | CC(C)C[CH]1NCCc2c1[nH]c3ccccc23 | InChi: | InChI=1S/C15H20N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-6,10,14,16-17H,7-9H2,1-2H3/t14-/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-04-03 | Release date: | 2020-04-08 | Identifier: | (1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole |
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| MJD | Name: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate | Formula: | C33 H42 F2 N4 O8 S | SMILES: | C12CC3COC1OCC2C3OC(=O)NC(Cc4cc(cc(c4)F)F)C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C | InChi: | InChI=1S/C33H42F2N4O8S/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)46-32(37-26)36-18(3)4)14-28(40)27(9-19-7-21(34)11-22(35)8-19)38-33(41)47-30-20-10-24-25(30)16-45-31(24)44-15-20/h5-8,11-12,17-18,20,24-25,27-28,30-31,40H,9-10,13-16H2,1-4H3,(H,36,37)(H,38,41)/t20-,24-,25-,27+,28-,30+,31+/m1/s1 | Definition date: | 2019-04-04 | Last modified: | 2020-04-03 | Release date: | 2020-04-08 | Identifier: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate |
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| T67 | Name: | 1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one | Formula: | C14 H18 N4 O | SMILES: | N1(CCN(CC1)C(=O)Cc2cnc3ncccc23)C | InChi: | InChI=1S/C14H18N4O/c1-17-5-7-18(8-6-17)13(19)9-11-10-16-14-12(11)3-2-4-15-14/h2-4,10H,5-9H2,1H3,(H,15,16) | Definition date: | 2020-03-16 | Last modified: | 2020-03-20 | Release date: | 2020-03-25 | Identifier: | 1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one |
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| Y35 | Name: | (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-) | Formula: | C44 H46 B N4 O5 | SMILES: | O=C(N2CCC(c1cc(ccc1)CN)CC2)c3cccc(c3)c4cc(ccc4)[B-]5(Oc6c(O5)cc(cc6)C(=O)N7CCC(CC7)c8cc(ccc8)CN)O | InChi: | InChI=1S/C44H46BN4O5/c46-28-30-5-1-7-34(23-30)32-15-19-48(20-16-32)43(50)38-11-3-9-36(25-38)37-10-4-12-40(26-37)45(52)53-41-14-13-39(27-42(41)54-45)44(51)49-21-17-33(18-22-49)35-8-2-6-31(24-35)29-47/h1-14,23-27,32-33,52H,15-22,28-29,46-47H2/q-1/t45-/m1/s1 | Definition date: | 2019-05-20 | Last modified: | 2020-03-20 | Release date: | 2020-03-25 | Identifier: | (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-) |
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| QNA | Name: | (1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid | Formula: | C10 H9 B F O5 | SMILES: | OC(=O)c1c(F)ccc2[CH]3C[CH]3[B-](O)(O)Oc12 | InChi: | InChI=1S/C10H9BFO5/c12-7-2-1-4-5-3-6(5)11(15,16)17-9(4)8(7)10(13)14/h1-2,5-6,15-16H,3H2,(H,13,14)/q-1/t5-,6-/m1/s1 | Definition date: | 2019-11-24 | Last modified: | 2020-03-20 | Release date: | 2020-03-25 | Identifier: | (2~{S},4~{R})-9-fluoranyl-5,5-bis(oxidanyl)-6-oxa-5-boranuidatricyclo[5.4.0.0^{2,4}]undeca-1(11),7,9-triene-8-carboxylic acid |
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| RM9 | Name: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid | Formula: | C10 H8 B F O4 | SMILES: | B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O | InChi: | InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1 | Definition date: | 2019-11-24 | Last modified: | 2020-03-20 | Release date: | 2020-03-25 | Identifier: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid |
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| DYC | Name: | 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole | Formula: | C11 H7 Br N2 S | SMILES: | Brc1ccc(cc1)c2csc3nccn23 | InChi: | InChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-7H | Definition date: | 2019-09-18 | Last modified: | 2020-03-20 | Release date: | 2020-03-25 | Identifier: | 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole |
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| DO9 | Name: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea | Formula: | C19 H15 N5 S2 | SMILES: | S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N | InChi: | InChI=1S/C19H15N5S2/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25) | Definition date: | 2019-08-20 | Last modified: | 2020-03-20 | Release date: | 2020-03-25 | Identifier: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea |
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| DU6 | Name: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea | Formula: | C19 H15 N5 O S | SMILES: | O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N | InChi: | InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25) | Definition date: | 2019-08-27 | Last modified: | 2020-03-20 | Release date: | 2020-03-25 | Identifier: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea |
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| SIW | Name: | Keggin (STA) | Formula: | O40 Si W12 | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.O1[W]234O[W]567O[W]89%10O[W]1%11%12O[W]%13%14(O8)O[W]%15%16%17O[W]%18(O2)(O%11)O[W]%19%20(O[W]%21(O3)(O5)O[W]%22%23(O%19)O[W]%24(O6)(O9)O[W](O%13)(O%15)(O%22)[O]%23%24[Si]([O]47%21)([O]%10%12%14)[O]%16%18%20)O%17 | InChi: | InChI=1S/O4Si.12H2O.24O.12W/c1-5(2,3)4 | Definition date: | 2019-02-21 | Last modified: | 2020-03-13 | Release date: | 2020-03-18 |
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| M36 | Name: | 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid | Formula: | C31 H36 O8 | SMILES: | COc1c(CC=C(C)C)c2C(=O)c3c(O)c4C=CC(C)(C)Oc4cc3Oc2cc1OCCCCCCC(O)=O | InChi: | InChI=1S/C31H36O8/c1-18(2)11-12-20-26-22(17-24(30(20)36-5)37-15-9-7-6-8-10-25(32)33)38-23-16-21-19(13-14-31(3,4)39-21)28(34)27(23)29(26)35/h11,13-14,16-17,34H,6-10,12,15H2,1-5H3,(H,32,33) | Definition date: | 2019-07-26 | Last modified: | 2020-03-13 | Release date: | 2020-03-18 | Identifier: | 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid |
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| M6O | Name: | lauric acid functionalized hexamolybdoaluminate | Formula: | C16 H30 Al Mo6 N O25 | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC(=O)N[C]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79C1)[O]%10%11C2 | InChi: | InChI=1S/C16H30NO4.Al.6Mo.12H2O.9O/c1-2-3-4-5-6-7-8-9-10-11-15(21)17-16(12-18,13-19)14-20 | Definition date: | 2020-01-23 | Last modified: | 2020-03-13 | Release date: | 2020-03-18 |
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| NG8 | Name: | 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide | Formula: | C16 H21 B F2 N3 O | SMILES: | CCNC(=O)CCc1ccc2Cc3n(c(C)cc3C)[B-](F)(F)n12 | InChi: | InChI=1S/C16H21BF2N3O/c1-4-20-16(23)8-7-13-5-6-14-10-15-11(2)9-12(3)21(15)17(18,19)22(13)14/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,23)/q-1 | Definition date: | 2019-11-29 | Last modified: | 2020-02-28 | Release date: | 2020-03-04 | Identifier: | 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide |
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| Y8A | Name: | 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline | Formula: | C20 H19 Cl N2 O | SMILES: | c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4)Cl | InChi: | InChI=1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3 | Definition date: | 2019-11-29 | Last modified: | 2020-02-21 | Release date: | 2020-02-26 | Identifier: | 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline |
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| N6W | Name: | benzo[b][1]benzazepine-11-carboxamide | Formula: | C15 H12 N2 O | SMILES: | NC(=O)N1c2ccccc2C=Cc3ccccc13 | InChi: | InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) | Definition date: | 2019-11-14 | Last modified: | 2020-02-21 | Release date: | 2020-02-26 | Identifier: | benzo[b][1]benzazepine-11-carboxamide |
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| JA5 | Name: | methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate | Formula: | C9 H9 N O3 S | SMILES: | COC(=O)c1[nH]c2sc(CO)cc2c1 | InChi: | InChI=1S/C9H9NO3S/c1-13-9(12)7-3-5-2-6(4-11)14-8(5)10-7/h2-3,10-11H,4H2,1H3 | Definition date: | 2019-02-13 | Last modified: | 2020-02-21 | Release date: | 2020-02-26 | Identifier: | methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate |
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