 | | 9UH | | 表記: | (2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione | | 組成式: | C20 H24 N10 O13 P2 | | SMILES: | Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)n1cnc2c1N=C(N)NC2=O | | InChi: | InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13+,18-,19-/m1/s1 | | 定義日: | 2021-10-27 | | 最終更新日: | 2022-10-07 | | 公開日: | 2022-10-12 | | 識別子（ID）: | (2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione |
|
 | | 86W | | 表記: | 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione | | 組成式: | C19 H16 F3 N3 O3 | | SMILES: | CN1C(=O)NC(=O)C(=C1c2ccc(Oc3ncccc3C(F)(F)F)cc2C)C | | InChi: | InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27) | | 別名: | Tavapadon | | 定義日: | 2022-03-03 | | 最終更新日: | 2022-10-06 | | 公開日: | 2022-06-15 | | 識別子（ID）: | 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione |
|
 | | Z80 | | 表記: | 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine | | 組成式: | C17 H19 Cl N2 S | | SMILES: | CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 | | InChi: | InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 | | 別名: | Chlorpromazine | | 定義日: | 2010-02-24 | | 最終更新日: | 2022-10-05 | | 識別子（ID）: | 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine |
|
 | | 33E | | 表記: | 4-iodo-3-nitrobenzamide | | 組成式: | C7 H5 I N2 O3 | | SMILES: | Ic1ccc(cc1[N+](=O)[O-])C(=O)N | | InChi: | InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11) | | 別名: | Iniparib | | 定義日: | 2014-06-06 | | 最終更新日: | 2022-10-05 | | 公開日: | 2014-10-15 | | 識別子（ID）: | 4-iodo-3-nitrobenzamide |
|
 | | IRM | | 表記: | 1,2-Dihydro-psi,psi-caroten-1-ol | | 組成式: | C40 H58 O | | SMILES: | CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O | | InChi: | InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ | | 別名: | Rhodopin | | 定義日: | 2022-04-07 | | 最終更新日: | 2022-10-05 | | 公開日: | 2022-10-05 | | 識別子（ID）: | (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol |
|
 | | 9B0 | | 表記: | [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate | | 組成式: | C40 H66 N2 O9 | | SMILES: | CC[CH](O)[CH](C)[CH]1O[CH]1C[C](C)(O)C=CC=C(C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH](OC(=O)N3CCN(CC3)C4CCCCCC4)C=C[CH]2C | | InChi: | InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,16-17,19,28-34,36-37,43-44,47-48H,7-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1 | | 定義日: | 2018-03-01 | | 最終更新日: | 2022-10-04 | | 公開日: | 2018-03-21 | | 識別子（ID）: | [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate |
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 | | 2KW | | 表記: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile | | 組成式: | C17 H11 Cl F3 N5 O3 | | SMILES: | FC(F)(F)C2=C(Oc1cc(C#N)cc(Cl)c1)C(=O)N(C=C2)CC3=NNC(=O)N3C | | InChi: | InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) | | 別名: | Doravirine | | 定義日: | 2013-11-21 | | 最終更新日: | 2022-10-03 | | 公開日: | 2014-02-12 | | 識別子（ID）: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile |
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 | | UX2 | | 表記: | 9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine | | 組成式: | C13 H8 Cl N5 O | | SMILES: | Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4 | | InChi: | InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16) | | 定義日: | 2021-03-25 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | 9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine |
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 | | AU0 | | 表記: | Caylin-1 | | 組成式: | C30 H28 Cl4 N4 O4 | | SMILES: | COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5 | | InChi: | InChI=1S/C30H28Cl4N4O4/c1-16(2)42-25-14-19(41-3)6-7-20(25)29-36-27(17-4-8-21(31)23(33)12-17)28(18-5-9-22(32)24(34)13-18)38(29)30(40)37-11-10-35-26(39)15-37/h4-9,12-14,16,27-28H,10-11,15H2,1-3H3,(H,35,39)/t27-,28+/m0/s1 | | 別名: | 4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one | | 定義日: | 2021-12-01 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | 4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one |
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 | | WFW | | 表記: | benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate | | 組成式: | C24 H26 N8 O5 | | SMILES: | O=C(OCc1ccccc1)NC(C)(C)C1=NC(=O)C(O)=C(N1)C(=O)NCCn1ccc2c(N)ncnc21 | | InChi: | InChI=1S/C24H26N8O5/c1-24(2,31-23(36)37-12-14-6-4-3-5-7-14)22-29-16(17(33)21(35)30-22)20(34)26-9-11-32-10-8-15-18(25)27-13-28-19(15)32/h3-8,10,13,33H,9,11-12H2,1-2H3,(H,26,34)(H,31,36)(H2,25,27,28)(H,29,30,35) | | 定義日: | 2022-09-07 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
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 | | ZE0 | | 表記: | (3'E)-3',4'-didehydro-1,2-dihydro-psi,psi-caroten-1-ol | | 組成式: | C40 H56 O | | SMILES: | OC(C)(C)CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CC=C(C)C)C)C)C)C)C)C | | InChi: | InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-17,19-30,41H,18,31-32H2,1-10H3/b12-11+,22-13+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ | | 定義日: | 2012-12-18 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | (3'E)-3',4'-didehydro-1,2-dihydro-psi,psi-caroten-1-ol |
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 | | PWL | | 表記: | 6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine | | 組成式: | C7 H6 Br N3 | | SMILES: | Brc1cc2[NH]ccc2nc1N | | InChi: | InChI=1S/C7H6BrN3/c8-4-3-6-5(1-2-10-6)11-7(4)9/h1-3,10H,(H2,9,11) | | 定義日: | 2022-05-31 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | 6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine |
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 | | PWX | | 表記: | 7-chloro-1-methyl-1H-benzimidazol-2-amine | | 組成式: | C8 H8 Cl N3 | | SMILES: | Clc1cccc2nc(N)n(C)c12 | | InChi: | InChI=1S/C8H8ClN3/c1-12-7-5(9)3-2-4-6(7)11-8(12)10/h2-4H,1H3,(H2,10,11) | | 定義日: | 2022-05-31 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | 7-chloro-1-methyl-1H-benzimidazol-2-amine |
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 | | LU9 | | 表記: | [(2R,3S,4R,5R,6R)-2-[[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-4-[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-oxidanyl-4-[(3S)-3-oxidanyltetradecanoyl]oxy-5-[[(3R)-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate | | 組成式: | C93 H164 N2 O39 P2 | | SMILES: | CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH](CO[CH]2O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](O)CO)C(O)=O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O[P]([O-])([O-])=O)[CH](OC(=O)CCOC(=O)CCCCCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[CH](O[P]([O-])([O-])=O)[CH]1NC(=O)C[CH](O)CCCCCCCCCC | | InChi: | InChI=1S/C93H168N2O39P2/c1-6-11-16-21-26-30-34-38-43-48-64(99)55-77(108)129-86-78(94-72(103)54-63(98)47-42-37-33-29-24-19-14-9-4)89(134-136(119,120)121)126-70(82(86)111)61-123-88-79(95-73(104)56-65(49-44-39-35-31-27-22-17-12-7-2)125-75(106)51-46-41-36-32-28-23-18-13-8-3)87(128-76(107)52-53-122-74(105)50-45-40-25-20-15-10-5)85(133-135(116,117)118)71(127-88)62-124-92(90(112)113)58-69(81(110)84(131-92)68(102)60-97)130-93(91(114)115)57-66(100)80(109)83(132-93)67(101)59-96/h63-71,78-89,96-102,109-111H,6-62H2,1-5H3,(H,94,103)(H,95,104)(H,112,113)(H,114,115)(H2,116,117,118)(H2,119,120,121)/p-4/t63-,64+,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,92-,93-/m1/s1 | | 別名: | LIPOPOLYSACCHARIDE | | 定義日: | 2022-07-12 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | [(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-4-[(3~{S})-3-oxidanyltetradecanoyl]oxy-5-[[(3~{R})-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate |
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 | | WIU | | 表記: | (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate | | 組成式: | C24 H32 N10 O2 | | SMILES: | CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(=O)NCCN)c1ccccc1 | | InChi: | InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1 | | 定義日: | 2022-09-13 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate |
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 | | L4O | | 表記: | tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate | | 組成式: | C10 H18 N2 O2 | | SMILES: | CC(C)(C)OC(=O)N1CC2CC1CN2 | | InChi: | InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1 | | 定義日: | 2022-02-28 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate |
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 | | L4X | | 表記: | Nalpha-{(2R,4E)-2-[(N-benzylglycyl)amino]-5-phenylpent-4-enoyl}-N,4-dimethyl-L-phenylalaninamide | | 組成式: | C31 H36 N4 O3 | | SMILES: | CNC(=O)C(Cc1ccc(C)cc1)NC(=O)C(C/C=C/c1ccccc1)NC(=O)CNCc1ccccc1 | | InChi: | InChI=1S/C31H36N4O3/c1-23-16-18-25(19-17-23)20-28(30(37)32-2)35-31(38)27(15-9-14-24-10-5-3-6-11-24)34-29(36)22-33-21-26-12-7-4-8-13-26/h3-14,16-19,27-28,33H,15,20-22H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b14-9+/t27-,28+/m1/s1 | | 定義日: | 2022-02-28 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | Nalpha-{(2R,4E)-2-[(N-benzylglycyl)amino]-5-phenylpent-4-enoyl}-N,4-dimethyl-L-phenylalaninamide |
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 | | L5L | | 表記: | (4R)-4-(4-methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine | | 組成式: | C14 H15 N O S | | SMILES: | COc1ccc(cc1)C1NCCc2sccc21 | | InChi: | InChI=1S/C14H15NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,7,9,14-15H,6,8H2,1H3/t14-/m1/s1 | | 定義日: | 2022-02-28 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | (4R)-4-(4-methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine |
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 | | L5X | | 表記: | 3-{[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino}phenol | | 組成式: | C10 H12 N2 O S | | SMILES: | CC1CN=C(Nc2cc(O)ccc2)S1 | | InChi: | InChI=1S/C10H12N2OS/c1-7-6-11-10(14-7)12-8-3-2-4-9(13)5-8/h2-5,7,13H,6H2,1H3,(H,11,12)/t7-/m0/s1 | | 定義日: | 2022-02-28 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | 3-{[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino}phenol |
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 | | L6A | | 表記: | 4-azanyl-7-[3-(hydroxymethyl)phenyl]quinazoline-6-carboxamide | | 組成式: | C16 H14 N4 O2 | | SMILES: | NC(=O)c1cc2c(N)ncnc2cc1c3cccc(CO)c3 | | InChi: | InChI=1S/C16H14N4O2/c17-15-13-5-12(16(18)22)11(6-14(13)19-8-20-15)10-3-1-2-9(4-10)7-21/h1-6,8,21H,7H2,(H2,18,22)(H2,17,19,20) | | 定義日: | 2022-06-20 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | 4-azanyl-7-[3-(hydroxymethyl)phenyl]quinazoline-6-carboxamide |
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 | | L6F | | 表記: | (1R)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-5-amine | | 組成式: | C15 H16 N2 | | SMILES: | Nc1cccc2c1CCNC2c1ccccc1 | | InChi: | InChI=1S/C15H16N2/c16-14-8-4-7-13-12(14)9-10-17-15(13)11-5-2-1-3-6-11/h1-8,15,17H,9-10,16H2/t15-/m1/s1 | | 定義日: | 2022-02-28 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | (1R)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-5-amine |
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 | | L6O | | 表記: | (5R)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine | | 組成式: | C10 H11 F N2 S | | SMILES: | CC1CN=C(Nc2ccc(F)cc2)S1 | | InChi: | InChI=1S/C10H11FN2S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1 | | 定義日: | 2022-02-28 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | (5R)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine |
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 | | L6U | | 表記: | (2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide | | 組成式: | C28 H34 N4 O5 S | | SMILES: | O=C(NC(c1cccs1)C(=O)NC(CCc1ccccc1)C(=O)NC)CNCc1ccc(OC)cc1OC | | InChi: | InChI=1S/C28H34N4O5S/c1-29-27(34)22(14-11-19-8-5-4-6-9-19)31-28(35)26(24-10-7-15-38-24)32-25(33)18-30-17-20-12-13-21(36-2)16-23(20)37-3/h4-10,12-13,15-16,22,26,30H,11,14,17-18H2,1-3H3,(H,29,34)(H,31,35)(H,32,33)/t22-,26+/m0/s1 | | 定義日: | 2022-02-28 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | (2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide |
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 | | L73 | | 表記: | N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide | | 組成式: | C30 H44 N4 O4 | | SMILES: | COc1cc(CC(NC(=O)C(Cc2ccc(cc2)C(C)(C)C)NC(=O)CNCCCC)C(=O)NC)ccc1 | | InChi: | InChI=1S/C30H44N4O4/c1-7-8-16-32-20-27(35)33-26(18-21-12-14-23(15-13-21)30(2,3)4)29(37)34-25(28(36)31-5)19-22-10-9-11-24(17-22)38-6/h9-15,17,25-26,32H,7-8,16,18-20H2,1-6H3,(H,31,36)(H,33,35)(H,34,37)/t25-,26+/m0/s1 | | 定義日: | 2022-02-28 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide |
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 | | MF6 | | 表記: | (1S,3R,4R,6R,9S,11R,14R,15S,16R,18R)-4-(6-amino-9H-purin-9-yl)-9,11,15,16,18-pentahydroxy-2,5,8,10,12,17-hexaoxa-9lambda~5~,11lambda~5~-diphosphatricyclo[12.2.1.1~3,6~]octadecane-9,11-dione | | 組成式: | C15 H21 N5 O13 P2 | | SMILES: | Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OP(=O)(O)OCC3OC(OC1C2O)C(O)C3O | | InChi: | InChI=1S/C15H21N5O13P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11-9(22)6(30-14)2-29-35(26,27)33-34(24,25)28-1-5-8(21)10(23)15(31-5)32-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 | | 別名: | 1'-2' gcADPR | | 定義日: | 2022-03-16 | | 最終更新日: | 2022-09-30 | | 公開日: | 2022-10-05 | | 識別子（ID）: | (1S,3R,4R,6R,9S,11R,14R,15S,16R,18R)-4-(6-amino-9H-purin-9-yl)-9,11,15,16,18-pentahydroxy-2,5,8,10,12,17-hexaoxa-9lambda~5~,11lambda~5~-diphosphatricyclo[12.2.1.1~3,6~]octadecane-9,11-dione |
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