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9K1
9K1
表記:(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
組成式:C21 H21 N5 O
SMILES:c31n(ccnc1NC(Cc2cccnc2)CO)c(cn3)c4ccc(C)cc4
InChi:InChI=1S/C21H21N5O/c1-15-4-6-17(7-5-15)19-13-24-21-20(23-9-10-26(19)21)25-18(14-27)11-16-3-2-8-22-12-16/h2-10,12-13,18,27H,11,14H2,1H3,(H,23,25)/t18-/m0/s1
定義日:2017-05-16
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
L2Q
L2Q
表記:[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate
組成式:C40 H54 N2 O8
SMILES:COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]3CCC(=O)[CH]4CCCC[CH]34)c5cccc(OCCN6CCOCC6)c5)cc1OC
InChi:InChI=1S/C40H54N2O8/c1-46-37-18-14-28(26-38(37)47-2)13-17-36(29-8-7-9-30(27-29)49-25-22-41-20-23-48-24-21-41)50-40(45)34-12-5-6-19-42(34)39(44)33-15-16-35(43)32-11-4-3-10-31(32)33/h7-9,14,18,26-27,31-34,36H,3-6,10-13,15-17,19-25H2,1-2H3/t31-,32-,33-,34+,36-/m1/s1
定義日:2019-07-16
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate
LHW
LHW
表記:MO(10)-O(35) Cluster
組成式:H16 Mo10 O35
SMILES:O[Mo]123[O+]4[Mo]56(O)(O)O[Mo]47(O)(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O[Mo]%11%12(O)(O)O[Mo](O)(O)(O5)(O[Mo]%13%14(O)(O6)O[Mo]%15(O)(O7)(O8)O[Mo](O)(O%11)(O%10)(O%13)[O++]1%14%15)[O+]2%12)[O+]39
InChi:InChI=1S/10Mo.16H2O.19O/h
定義日:2019-08-19
最終更新日:2019-12-13
公開日:2019-12-18
LJB
LJB
表記:MO(8)-O(26) Cluster
組成式:H15 Mo8 O26
SMILES:O[Mo]12[O+]3[Mo]4(O)(O)O[Mo]56(O)(O)O[Mo]78(O)(O)O[Mo]9%10(O)(O)O[Mo]%11(O)(O)(O[Mo]3(O)(O)(O)[O+]%11[Mo](O)([O+]45)([O+]79)[O++]168)[O+]2%10
InChi:InChI=1S/8Mo.15H2O.11O/h
定義日:2019-08-20
最終更新日:2019-12-13
公開日:2019-12-18
N6J
N6J
表記:N-{1-[(imidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea
組成式:C16 H15 N7 O2
SMILES:N(c3cnn(Cc2cn1ccccc1n2)c3)C(Nc4cc(C)on4)=O
InChi:InChI=1S/C16H15N7O2/c1-11-6-14(21-25-11)20-16(24)19-12-7-17-23(9-12)10-13-8-22-5-3-2-4-15(22)18-13/h2-9H,10H2,1H3,(H2,19,20,21,24)
定義日:2019-05-03
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:N-{1-[(imidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea
4I7
4I7
表記:(4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
組成式:C34 H32 F3 N5 O3 S
SMILES:COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37
InChi:InChI=1S/C34H32F3N5O3S/c1-44-28-11-10-21(18-29(28)45-19-22-6-2-5-9-26(22)34(35,36)37)30-24-7-3-4-8-25(24)33(43)42(40-30)23-12-15-41(16-13-23)32-31-27(14-17-46-31)38-20-39-32/h2-6,9-11,14,17-18,20,23-25H,7-8,12-13,15-16,19H2,1H3/t24-,25+/m0/s1
定義日:2018-11-29
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:(4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
BQX
BQX
表記:1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea
組成式:C19 H30 N10 O4 S2
SMILES:Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)NCCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12
InChi:InChI=1S/C19H30N10O4S2/c20-16-15-17(23-10-22-16)29(11-24-15)8-4-3-7-25-35(32,33)28-18(30)21-6-2-1-5-13-14-12(9-34-13)26-19(31)27-14/h10-14,25H,1-9H2,(H2,20,22,23)(H2,21,28,30)(H2,26,27,31)/t12-,13-,14-/m0/s1
定義日:2018-12-17
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea
GK7
GK7
表記:methyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
組成式:C40 H55 N7 O10 S
SMILES:c6(OC1CC2C(=O)NC3(C(C=CCCCCCC(C(N2C1)=O)NC(=O)C(NC(OC)=O)C(C)(C)C)C3)C(NS(C4(CC4)C)(=O)=O)=O)nc5cc(OC)ccc5nc6C
InChi:InChI=1S/C40H55N7O10S/c1-23-34(43-29-19-25(55-6)15-16-27(29)41-23)57-26-20-30-32(48)45-40(36(51)46-58(53,54)39(5)17-18-39)21-24(40)13-11-9-8-10-12-14-28(35(50)47(30)22-26)42-33(49)31(38(2,3)4)44-37(52)56-7/h11,13,15-16,19,24,26,28,30-31H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,49)(H,44,52)(H,45,48)(H,46,51)/b13-11-/t24-,26-,28+,30+,31-,40-/m1/s1
定義日:2018-05-24
最終更新日:2019-12-11
公開日:2019-07-31
識別子（ID）:methyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
6ZA
6ZA
表記:2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
組成式:C10 H12 N5 O6 P S
SMILES:N=4C(c3ncn(C2OC1COP(=S)(OC1C2O)O)c3NC=4N)=O
InChi:InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22-/m1/s1
定義日:2016-07-28
最終更新日:2019-12-11
公開日:2017-08-02
識別子（ID）:2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
QJJ
QJJ
表記:N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
組成式:C15 H17 F N4 O2 S
SMILES:C(NC1CC1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F
InChi:InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10-,12-,15-/m0/s1
定義日:2019-11-05
最終更新日:2019-12-06
公開日:2019-12-11
識別子（ID）:N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
QJM
QJM
表記:N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
組成式:C15 H17 F N4 O2 S
SMILES:C1C(C1NC(=O)c2ccc(cn2)F)C34C(COC3)CSC(=N4)N
InChi:InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10+,12+,15-/m0/s1
定義日:2019-11-05
最終更新日:2019-12-06
公開日:2019-12-11
識別子（ID）:N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
QJP
QJP
表記:(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide
組成式:C15 H23 N3 O2 S
SMILES:O=C(C1CC1C32COCC3CSC(N)=N2)NCC4C(C)C4
InChi:InChI=1S/C15H23N3O2S/c1-8-2-9(8)4-17-13(19)11-3-12(11)15-7-20-5-10(15)6-21-14(16)18-15/h8-12H,2-7H2,1H3,(H2,16,18)(H,17,19)/t8-,9+,10+,11-,12-,15+/m1/s1
定義日:2019-11-05
最終更新日:2019-12-06
公開日:2019-12-11
識別子（ID）:(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide
QJV
QJV
表記:(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide
組成式:C14 H23 N3 O2 S
SMILES:O=C(C3C(C12C(CSC(=N1)N)COC2)C3)NCCCC
InChi:InChI=1S/C14H23N3O2S/c1-2-3-4-16-12(18)10-5-11(10)14-8-19-6-9(14)7-20-13(15)17-14/h9-11H,2-8H2,1H3,(H2,15,17)(H,16,18)/t9-,10+,11+,14-/m0/s1
定義日:2019-11-05
最終更新日:2019-12-06
公開日:2019-12-11
識別子（ID）:(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide
QK7
QK7
表記:(4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
組成式:C21 H31 N5 O S
SMILES:C1C(C1C)COC(C2CC2C54CN(c3ncccn3)CC5CSC(N)=N4)(C)C
InChi:InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1
定義日:2019-11-06
最終更新日:2019-12-06
公開日:2019-12-11
識別子（ID）:(4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
QKA
QKA
表記:(1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide
組成式:C19 H26 N6 O S
SMILES:C5C(CNC(=O)C1CC1C34CN(c2ncccn2)CC3CSC(=N4)N)C5C
InChi:InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1
定義日:2019-11-06
最終更新日:2019-12-06
公開日:2019-12-11
識別子（ID）:(1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide
RSP
RSP
表記:4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidine-2(1H)-thione
組成式:C9 H14 N3 O7 P S
SMILES:NC1=NC(=S)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C9H14N3O7PS/c10-5-1-2-12(9(21)11-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H2,10,11,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
定義日:2010-01-11
最終更新日:2019-12-05
識別子（ID）:[(2R,3S,4R,5R)-5-(4-azanyl-2-sulfanylidene-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
Q4D
Q4D
表記:(4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
組成式:C40 H52 Cl F2 N5 O7 S
SMILES:C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C(C5)CC6)OCCN7CC(C7)(F)F)C)=O)(C(NS(=O)(N(C)C)=O)=O)O
InChi:InChI=1S/C40H52ClF2N5O7S/c1-45(2)56(52,53)44-37(50)40(51)21-36(49)46(3)16-5-4-8-34(54-18-17-47-24-39(42,43)25-47)31-12-9-28(31)22-48-23-38(26-55-35-14-10-29(40)20-33(35)48)15-6-7-27-19-30(41)11-13-32(27)38/h4,8,10-11,13-14,19-20,28,31,34,51H,5-7,9,12,15-18,21-26H2,1-3H3,(H,44,50)/b8-4+/t28-,31+,34-,38-,40+/m0/s1
定義日:2019-09-20
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:(4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
Q4S
Q4S
表記:(4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
組成式:C36 H47 Cl N4 O7 S
SMILES:C1C3(c2c(CC1)cc(cc2)Cl)CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C(C5)CC6)OC)C)=O)(C(NS(=O)(N(C)C)=O)=O)O
InChi:InChI=1S/C36H47ClN4O7S/c1-39(2)49(45,46)38-34(43)36(44)20-33(42)40(3)17-6-5-9-31(47-4)28-13-10-25(28)21-41-22-35(23-48-32-15-11-26(36)19-30(32)41)16-7-8-24-18-27(37)12-14-29(24)35/h5,9,11-12,14-15,18-19,25,28,31,44H,6-8,10,13,16-17,20-23H2,1-4H3,(H,38,43)/b9-5+/t25-,28+,31-,35-,36+/m0/s1
定義日:2019-09-23
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:(4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
Q4V
Q4V
表記:(4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid
組成式:C33 H39 Cl N2 O6
SMILES:C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C(C5)CC6)O)C)=O)(C(O)=O)O
InChi:InChI=1S/C33H39ClN2O6/c1-35-14-3-2-6-28(37)25-10-7-22(25)18-36-19-32(13-4-5-21-15-24(34)9-11-26(21)32)20-42-29-12-8-23(16-27(29)36)33(41,31(39)40)17-30(35)38/h2,6,8-9,11-12,15-16,22,25,28,37,41H,3-5,7,10,13-14,17-20H2,1H3,(H,39,40)/b6-2+/t22-,25+,28-,32-,33+/m0/s1
定義日:2019-09-23
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:(4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid
Q4Y
Q4Y
表記:(4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid
組成式:C30 H35 Cl N2 O5
SMILES:C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CC=CCCCC5)C)=O)(C(O)=O)O
InChi:InChI=1S/C30H35ClN2O5/c1-32-14-5-3-2-4-6-15-33-19-29(13-7-8-21-16-23(31)10-11-24(21)29)20-38-26-12-9-22(17-25(26)33)30(37,28(35)36)18-27(32)34/h3,5,9-12,16-17,37H,2,4,6-8,13-15,18-20H2,1H3,(H,35,36)/b5-3+/t29-,30+/m0/s1
定義日:2019-09-23
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:(4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid
Q9J
Q9J
表記:(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
組成式:C17 H17 N5 O2 S
SMILES:C5C4Cn3c(c(C(N)=O)c(c2cc1c(scn1)cc2)n3)NC(C4)C5O
InChi:InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m1/s1
定義日:2019-10-07
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
E33
E33
表記:(8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
組成式:C19 H28 N2 O3 S
SMILES:CC[S](=O)(=O)N1CCC[CH]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12
InChi:InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3/t15-,18+,19-/m1/s1
定義日:2019-10-03
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:(8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
E3F
E3F
表記:(8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
組成式:C19 H28 N2 O3 S
SMILES:CC[S](=O)(=O)N1CCC[CH]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12
InChi:InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3/t15-,18+,19+/m1/s1
定義日:2019-10-03
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:(8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
KQV
KQV
表記:[(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
組成式:C40 H44 F2 N7 O9 P
SMILES:c1(C(F)(P(=O)(O)O)F)cc2c(cc1)nc(c2)C(NC4C(=O)N3C(CCC3CCN(C4)C(=O)C)C(NC(C(=O)NC(c5ccccc5)c6ccccc6)CCC(=O)N)=O)=O
InChi:InChI=1S/C40H44F2N7O9P/c1-23(50)48-19-18-28-13-16-33(38(54)45-30(15-17-34(43)51)36(52)47-35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)49(28)39(55)32(22-48)46-37(53)31-21-26-20-27(12-14-29(26)44-31)40(41,42)59(56,57)58/h2-12,14,20-21,28,30,32-33,35,44H,13,15-19,22H2,1H3,(H2,43,51)(H,45,54)(H,46,53)(H,47,52)(H2,56,57,58)/t28-,30+,32+,33+/m1/s1
定義日:2019-01-07
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:[(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
H7B
H7B
表記:2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
組成式:C27 H31 Cl N6 O2
SMILES:COc1ccc2n3c(C)nnc3[CH](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1
InChi:InChI=1S/C27H31ClN6O2/c1-17-30-31-27-23(16-25(35)33-13-11-20(12-14-33)32(2)3)29-26(18-5-7-19(28)8-6-18)22-15-21(36-4)9-10-24(22)34(17)27/h5-10,15,20,23H,11-14,16H2,1-4H3/t23-/m0/s1
定義日:2018-11-19
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone

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件を2024-06-26に公開中

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