| QFP | 表記: | 2-hydroxyethyl hydrogen phenylboronate | 組成式: | C8 H11 B O3 | SMILES: | c1ccccc1B(OCCO)O | InChi: | InChI=1S/C8H11BO3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2 | 定義日: | 2019-10-23 | 最終更新日: | 2019-10-25 | 公開日: | 2019-10-30 | 識別子(ID): | 2-hydroxyethyl hydrogen phenylboronate |
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| QFS | 表記: | 2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate | 組成式: | C9 H13 B O4 | SMILES: | c1ccc(cc1B(OCCO)O)OC | InChi: | InChI=1S/C9H13BO4/c1-13-9-4-2-3-8(7-9)10(12)14-6-5-11/h2-4,7,11-12H,5-6H2,1H3 | 定義日: | 2019-10-23 | 最終更新日: | 2019-10-25 | 公開日: | 2019-10-30 | 識別子(ID): | 2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate |
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| H9E | 表記: | [5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide | 組成式: | C9 H9 B Br O3 S | SMILES: | O[B-](O)(O)c1sc2ccc(CBr)cc2c1 | InChi: | InChI=1S/C9H9BBrO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5H2/q-1 | 定義日: | 2018-12-03 | 最終更新日: | 2019-10-18 | 公開日: | 2019-05-15 | 識別子(ID): | [5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide |
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| BI7 | 表記: | 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium | 組成式: | C22 H28 Cl N4 O3 S | SMILES: | C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4cc(on4)c5sc(Cl)cc5 | InChi: | InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)18-14-6-4-9-25(14)20(19(18)22(26)29)13-12-15(30-24-13)16-7-8-17(23)31-16/h7-8,12,14,18-20H,4-6,9-11H2,1-3H3/q+1/t14-,18-,19-,20-/m0/s1 | 定義日: | 2008-08-28 | 最終更新日: | 2019-10-18 | 識別子(ID): | 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium |
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| K9B | 表記: | (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid | 組成式: | C19 H29 B N3 O6 | SMILES: | NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O | InChi: | InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1 | 定義日: | 2019-05-07 | 最終更新日: | 2019-10-18 | 公開日: | 2019-09-11 | 識別子(ID): | (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid |
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| KL5 | 表記: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea | 組成式: | C15 H16 B N2 O3 S | SMILES: | O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12 | InChi: | InChI=1S/C15H16BN2O3S/c19-16(20)14-8-13(7-6-12(14)10-21-16)18-15(22)17-9-11-4-2-1-3-5-11/h1-8,19-20H,9-10H2,(H2,17,18,22)/q-1 | 定義日: | 2019-06-03 | 最終更新日: | 2019-10-18 | 公開日: | 2019-08-28 | 識別子(ID): | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea |
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| 6M4 | 表記: | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium | 組成式: | C7 H8 B O3 | SMILES: | c1c2c(ccc1)[B+](OC2)(O)O | InChi: | InChI=1S/C7H8BO3/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-4,9-10H,5H2/q-1 | 定義日: | 2016-05-04 | 最終更新日: | 2019-10-18 | 公開日: | 2016-10-19 | 識別子(ID): | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium |
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| OK3 | 表記: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid | 組成式: | C17 H18 B N2 O6 | SMILES: | NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O | InChi: | InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1 | 定義日: | 2015-12-08 | 最終更新日: | 2019-10-18 | 公開日: | 2016-08-10 | 識別子(ID): | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid |
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| BVZ | 表記: | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide | 組成式: | C21 H25 B N3 O5 S | SMILES: | O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34 | InChi: | InChI=1S/C21H25BN3O5S/c26-22(27,28)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)31(29,30)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-28H,4,11-14,16H2/q-1 | 定義日: | 2017-10-19 | 最終更新日: | 2019-10-18 | 公開日: | 2018-10-31 | 識別子(ID): | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide |
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| R29 | 表記: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea | 組成式: | C15 H16 B N2 O4 | SMILES: | O[B-]1(O)OCc2ccc(NC(=O)NCc3ccccc3)cc12 | InChi: | InChI=1S/C15H16BN2O4/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-22-16(20,21)14(12)8-13/h1-8,20-21H,9-10H2,(H2,17,18,19)/q-1 | 定義日: | 2019-06-03 | 最終更新日: | 2019-10-18 | 公開日: | 2019-08-28 | 識別子(ID): | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea |
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| KRT | 表記: | (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid | 組成式: | C9 H9 B O4 | SMILES: | OB(O)c1cccc(C=CC(O)=O)c1 | InChi: | InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+ | 定義日: | 2019-06-19 | 最終更新日: | 2019-10-04 | 公開日: | 2019-10-09 | 識別子(ID): | (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid |
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| B4R | 表記: | {4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid | 組成式: | C28 H39 B N2 O9 S | SMILES: | O=S(=O)(N(CC(O)C(NC(OC1CCOC2C1CCO2)=O)Cc3ccccc3)CC(C)C)c4ccc(cc4)B(O)O | InChi: | InChI=1S/C28H39BN2O9S/c1-19(2)17-31(41(36,37)22-10-8-21(9-11-22)29(34)35)18-25(32)24(16-20-6-4-3-5-7-20)30-28(33)40-26-13-15-39-27-23(26)12-14-38-27/h3-11,19,23-27,32,34-35H,12-18H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1 | 定義日: | 2019-09-04 | 最終更新日: | 2019-10-04 | 公開日: | 2019-10-09 | 識別子(ID): | {4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid |
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| Q1D | 表記: | {4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid | 組成式: | C29 H39 B N2 O9 S | SMILES: | c1c(ccc(c1)B(O)O)S(N(CC(O)C(Cc2ccccc2)NC(OC5C3COC4C(C3)C5CO4)=O)CC(C)C)(=O)=O | InChi: | InChI=1S/C29H39BN2O9S/c1-18(2)14-32(42(37,38)22-10-8-21(9-11-22)30(35)36)15-26(33)25(12-19-6-4-3-5-7-19)31-29(34)41-27-20-13-23-24(27)17-40-28(23)39-16-20/h3-11,18,20,23-28,33,35-36H,12-17H2,1-2H3,(H,31,34)/t20-,23-,24-,25+,26-,27+,28+/m1/s1 | 定義日: | 2019-09-04 | 最終更新日: | 2019-10-04 | 公開日: | 2019-10-09 | 識別子(ID): | {4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid |
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| LH2 | 表記: | 4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide | 組成式: | C16 H18 B N3 O2 | SMILES: | NC(=N)c1ccc(NC[CH]2Cc3ccccc3B(O)O2)cc1 | InChi: | InChI=1S/C16H18BN3O2/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14/h1-8,14,20-21H,9-10H2,(H3,18,19)/t14-/m0/s1 | 定義日: | 2019-08-15 | 最終更新日: | 2019-09-20 | 公開日: | 2019-09-25 | 識別子(ID): | 4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide |
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| LH5 | 表記: | 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide | 組成式: | C21 H20 B N3 O3 | SMILES: | NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3 | InChi: | InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m0/s1 | 定義日: | 2019-08-15 | 最終更新日: | 2019-09-20 | 公開日: | 2019-09-25 | 識別子(ID): | 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide |
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| LH8 | 表記: | 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide | 組成式: | C15 H15 B N2 O2 | SMILES: | NC(=N)c1ccc(cc1)[CH]2Cc3ccccc3B(O)O2 | InChi: | InChI=1S/C15H15BN2O2/c17-15(18)11-7-5-10(6-8-11)14-9-12-3-1-2-4-13(12)16(19)20-14/h1-8,14,19H,9H2,(H3,17,18)/t14-/m0/s1 | 定義日: | 2019-08-15 | 最終更新日: | 2019-09-20 | 公開日: | 2019-09-25 | 識別子(ID): | 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide |
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| RH5 | 表記: | 4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide | 組成式: | C21 H20 B N3 O3 | SMILES: | NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3 | InChi: | InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m1/s1 | 定義日: | 2019-08-16 | 最終更新日: | 2019-09-20 | 公開日: | 2019-09-25 | 識別子(ID): | 4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide |
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| 622 | 表記: | 6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine | 組成式: | C21 H19 F2 N5 O | SMILES: | c1(cc2c(nc1)ncc2Cc4c(nc(NCc3c(OC)ncc(c3)F)cc4)F)C | InChi: | InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26) | 定義日: | 2018-11-15 | 最終更新日: | 2019-09-13 | 公開日: | 2019-09-18 | 識別子(ID): | 6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine |
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| OKP | 表記: | {5-[(3-aminopropyl)amino]pentyl}boronic acid | 組成式: | C8 H21 B N2 O2 | SMILES: | C(B(O)O)CCCCNCCCN | InChi: | InChI=1S/C8H21BN2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11-13H,1-8,10H2 | 定義日: | 2019-06-26 | 最終更新日: | 2019-09-13 | 公開日: | 2019-09-18 | 識別子(ID): | {5-[(3-aminopropyl)amino]pentyl}boronic acid |
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| JDN | 表記: | 1~{H}-indol-5-ylboronic acid | 組成式: | C8 H8 B N O2 | SMILES: | OB(O)c1ccc2[nH]ccc2c1 | InChi: | InChI=1S/C8H8BNO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10-12H | 定義日: | 2019-02-19 | 最終更新日: | 2019-09-13 | 公開日: | 2019-09-18 | 識別子(ID): | 1~{H}-indol-5-ylboronic acid |
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| KJK | 表記: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid | 組成式: | C19 H28 B N3 O5 | SMILES: | NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O | InChi: | InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1 | 定義日: | 2019-05-24 | 最終更新日: | 2019-09-06 | 公開日: | 2019-09-11 | 識別子(ID): | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
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| HUJ | 表記: | [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron | 組成式: | C20 H31 B N5 O8 | SMILES: | COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N[CH](CC(C)C)[B](O)(O)O)c(OC)c1OC | InChi: | InChI=1S/C20H31BN5O8/c1-12(2)10-16(21(29,30)31)23-20(28)14-11-26(25-24-14)9-8-22-19(27)13-6-7-15(32-3)18(34-5)17(13)33-4/h6-7,11-12,16,29-31H,8-10H2,1-5H3,(H,22,27)(H,23,28)/t16-/m0/s1 | 定義日: | 2018-07-20 | 最終更新日: | 2019-09-06 | 公開日: | 2019-09-11 | 識別子(ID): | [3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron |
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| O0A | 表記: | 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide | 組成式: | C28 H26 N4 O2 | SMILES: | c5c(C2C(NC(c1cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)ccc(c5)C | InChi: | InChI=1S/C28H26N4O2/c1-17-12-14-20(15-13-17)24-23-19(3)31-32(22-10-5-4-6-11-22)26(23)30-28(34)25(24)29-27(33)21-9-7-8-18(2)16-21/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1 | 定義日: | 2019-06-03 | 最終更新日: | 2019-09-06 | 公開日: | 2019-09-11 | 識別子(ID): | 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide |
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| O37 | 表記: | N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide | 組成式: | C29 H31 F N4 O2 | SMILES: | N(C(c1cc(C)ccc1)=O)C2C(=O)N(CC)c4c(C2c3ccc(cc3)F)c(C)nn4C5CC=CCC5 | InChi: | InChI=1S/C29H31FN4O2/c1-4-33-28-24(19(3)32-34(28)23-11-6-5-7-12-23)25(20-13-15-22(30)16-14-20)26(29(33)36)31-27(35)21-10-8-9-18(2)17-21/h5-6,8-10,13-17,23,25-26H,4,7,11-12H2,1-3H3,(H,31,35)/t23-,25+,26+/m1/s1 | 定義日: | 2019-06-05 | 最終更新日: | 2019-09-06 | 公開日: | 2019-09-11 | 識別子(ID): | N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide |
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| FHH | 表記: | methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate | 組成式: | C14 H18 N2 O4 | SMILES: | COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O | InChi: | InChI=1S/C14H18N2O4/c1-20-12(17)6-3-7-15-13(18)10-8-9-4-2-5-11(9)16-14(10)19/h8H,2-7H2,1H3,(H,15,18)(H,16,19) | 定義日: | 2018-07-06 | 最終更新日: | 2019-09-04 | 公開日: | 2019-01-30 | 識別子(ID): | methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate |
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