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MF1
MF1
表記:[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
組成式:C29 H47 O4 P
SMILES:CCCCCCCCCCCCCCCCCCOC(P(O)(O)=O)c1cccc2c1cccc2
InChi:InChI=1S/C29H47O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-29(34(30,31)32)28-24-20-22-26-21-17-18-23-27(26)28/h17-18,20-24,29H,2-16,19,25H2,1H3,(H2,30,31,32)/t29-/m0/s1
定義日:2019-03-29
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
MFJ
MFJ
表記:[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid
組成式:C23 H29 O4 P
SMILES:c1ccc2c(cccc2c1)C(OCC=[C@H]/C=CCC/C=CCCC)P(=O)(O)O
InChi:InChI=1S/C23H29O4P/c1-2-3-4-5-6-7-8-9-10-13-19-27-23(28(24,25)26)22-18-14-16-20-15-11-12-17-21(20)22/h4-5,8-18,23H,2-3,6-7,19H2,1H3,(H2,24,25,26)/b5-4-,9-8-,13-10+/t23-/m1/s1
定義日:2019-03-29
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid
OOD
OOD
表記:2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
組成式:C23 H23 N7 O3
SMILES:C(=O)(OCC(Nc1n(nc(C(C)(C)C)c1)c2ccccc2)=O)c3ccc(cc3)n4cnnn4
InChi:InChI=1S/C23H23N7O3/c1-23(2,3)19-13-20(30(26-19)18-7-5-4-6-8-18)25-21(31)14-33-22(32)16-9-11-17(12-10-16)29-15-24-27-28-29/h4-13,15H,14H2,1-3H3,(H,25,31)
定義日:2019-07-02
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
OOM
OOM
表記:N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
組成式:C22 H23 N7 O2 S
SMILES:CC(C)(C)c1nn(c(c1)NC(CSc3nnnn3c2ccc(cc2)O)=O)c4ccccc4
InChi:InChI=1S/C22H23N7O2S/c1-22(2,3)18-13-19(28(25-18)15-7-5-4-6-8-15)23-20(31)14-32-21-24-26-27-29(21)16-9-11-17(30)12-10-16/h4-13,30H,14H2,1-3H3,(H,23,31)
定義日:2019-07-02
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
LGQ
LGQ
表記:6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
組成式:C18 H13 F3 N6
SMILES:Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4
InChi:InChI=1S/C18H13F3N6/c19-18(20,21)11-6-8-12(9-7-11)23-16-13-14(22)24-15(25-17(13)27-26-16)10-4-2-1-3-5-10/h1-9H,(H4,22,23,24,25,26,27)
定義日:2019-08-15
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
NRS
NRS
表記:N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
組成式:C19 H15 N3 O4 S
SMILES:O=S(c1ccc2c(c1)NC(C(N2)=O)=O)(N(C)c3ccc4c(c3)cccc4)=O
InChi:InChI=1S/C19H15N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3,(H,20,23)(H,21,24)
定義日:2019-05-28
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
NRV
NRV
表記:N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine
組成式:C16 H20 F N5 S
SMILES:Cn2c1ccc(cc1c3c2nc(SCCN(CC)CC)nn3)F
InChi:InChI=1S/C16H20FN5S/c1-4-22(5-2)8-9-23-16-18-15-14(19-20-16)12-10-11(17)6-7-13(12)21(15)3/h6-7,10H,4-5,8-9H2,1-3H3
定義日:2019-05-28
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine
NRY
NRY
表記:1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
組成式:C21 H15 F2 N2 O
SMILES:c2[n+](c(c1ccc(F)cc1)c3cccn3c2)CC(=O)c4ccc(cc4)F
InChi:InChI=1S/C21H15F2N2O/c22-17-7-3-15(4-8-17)20(26)14-25-13-12-24-11-1-2-19(24)21(25)16-5-9-18(23)10-6-16/h1-13H,14H2/q+1
定義日:2019-05-28
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
MWG
MWG
表記:(3R)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate
組成式:C10 H18 F2 O7 P2
SMILES:C=C/C(C)(CCC=C(/CF)CF)OP(=O)(O)OP(O)(O)=O
InChi:InChI=1S/C10H18F2O7P2/c1-3-10(2,6-4-5-9(7-11)8-12)18-21(16,17)19-20(13,14)15/h3,5H,1,4,6-8H2,2H3,(H,16,17)(H2,13,14,15)/t10-/m0/s1
定義日:2019-04-23
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:(3R)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate
JC4
JC4
表記:2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
組成式:C19 H19 N O10
SMILES:c3cc(c1cc([N+](=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O)O)O)cc3
InChi:InChI=1S/C19H19NO10/c21-8-14-15(22)16(23)17(24)19(30-14)29-13-4-2-1-3-12(13)9-5-10(18(25)26)7-11(6-9)20(27)28/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14-,15+,16+,17-,19-/m1/s1
定義日:2018-08-29
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
JC7
JC7
表記:N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
組成式:C22 H25 F3 N2 O8 S
SMILES:c3ccc(OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(=O)(=O)C)ccc2)c3C(F)(F)F
InChi:InChI=1S/C22H25F3N2O8S/c1-11(29)26-18-20(31)19(30)16(10-28)35-21(18)34-15-8-4-7-14(22(23,24)25)17(15)12-5-3-6-13(9-12)27-36(2,32)33/h3-9,16,18-21,27-28,30-31H,10H2,1-2H3,(H,26,29)/t16-,18-,19+,20-,21-/m1/s1
定義日:2018-08-29
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
JCD
JCD
表記:2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
組成式:C21 H22 N2 O10
SMILES:[N+](=O)(c1cc(cc(c1)c3c(OC2C(NC(C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-]
InChi:InChI=1S/C21H22N2O10/c1-10(25)22-17-19(27)18(26)16(9-24)33-21(17)32-15-5-3-2-4-14(15)11-6-12(20(28)29)8-13(7-11)23(30)31/h2-8,16-19,21,24,26-27H,9H2,1H3,(H,22,25)(H,28,29)/t16-,17-,18+,19-,21-/m1/s1
定義日:2018-08-29
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
JLW
JLW
表記:3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide
組成式:C22 H29 N5 O5 S
SMILES:CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[CH](c3oc(C)cc3)C(C)(C)C)c1O
InChi:InChI=1S/C22H29N5O5S/c1-12-8-10-14(17(28)16(12)21(29)27(6)7)23-19-20(26-33(30,31)25-19)24-18(22(3,4)5)15-11-9-13(2)32-15/h8-11,18,28H,1-7H3,(H,23,25)(H,24,26)/t18-/m0/s1
定義日:2019-03-11
最終更新日:2019-08-30
公開日:2019-09-04
識別子（ID）:3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide
JQK
JQK
表記:[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate
組成式:C30 H39 N4 O9 P
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CCc5ccccc5)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
InChi:InChI=1S/C30H39N4O9P/c1-16-12-20-24-23(17(16)2)30(3,4)13-19(11-10-18-8-6-5-7-9-18)34(24)25-27(31-29(39)32-28(25)38)33(20)14-21(35)26(37)22(36)15-43-44(40,41)42/h5-9,12,19,21-22,26,35-37H,10-11,13-15H2,1-4H3,(H2,40,41,42)(H2,31,32,38,39)/t19-,21+,22-,26+/m1/s1
定義日:2019-03-20
最終更新日:2019-08-23
公開日:2019-08-28
識別子（ID）:[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate
JQQ
JQQ
表記:[(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
組成式:C30 H38 F N4 O9 P
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[CH](F)Cc5ccccc5)C(=O)NC(=N3)O
InChi:InChI=1S/C30H38FN4O9P/c1-15-10-19-24-23(16(15)2)30(3,4)12-20(18(31)11-17-8-6-5-7-9-17)35(24)25-27(32-29(40)33-28(25)39)34(19)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,18,20-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,32,33,39,40)/t18-,20-,21-,22+,26-/m0/s1
定義日:2019-03-20
最終更新日:2019-08-23
公開日:2019-08-28
識別子（ID）:[(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
JQZ
JQZ
表記:prFMN cofactor and phenylpropiolic acid
組成式:C31 H36 N4 O11 P
SMILES:Cc1cc2c3c(c1C)C(C)(C)C[CH]4C(=C(c5ccccc5)[c]6(C(=O)NC(=O)Nc6[n]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)[n]34)C(O)=O
InChi:InChI=1S/C31H36N4O11P/c1-14-10-17-24-22(15(14)2)30(3,4)11-18-21(26(39)40)23(16-8-6-5-7-9-16)31(35(18)24)27(32-29(42)33-28(31)41)34(17)12-19(36)25(38)20(37)13-46-47(43,44)45/h5-10,18-20,25,36-38H,11-13H2,1-4H3,(H,39,40)(H2,43,44,45)(H2,32,33,41,42)/t18-,19-,20+,25-/m0/s1
定義日:2019-03-21
最終更新日:2019-08-23
公開日:2019-08-28
JRH
JRH
表記:prFMN cofactor and crotonic acid adduct
組成式:C25 H35 N4 O9 P
SMILES:C[CH]1C[CH]2CC(C)(C)c3c(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C]15[N]2c34
InChi:InChI=1S/C25H35N4O9P/c1-11-6-15-19-18(13(11)3)24(4,5)8-14-7-12(2)25(29(14)19)21(26-23(34)27-22(25)33)28(15)9-16(30)20(32)17(31)10-38-39(35,36)37/h6,12,14,16-17,20,30-32H,7-10H2,1-5H3,(H,27,33,34)(H2,35,36,37)/t12-,14-,16+,17-,20+,25+/m1/s1
定義日:2019-03-21
最終更新日:2019-08-23
公開日:2019-08-28
JRK
JRK
表記:prFMN cofactor and butynoic acid adduct
組成式:C26 H33 N4 O11 P
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(C)c(c1C)c25)C(=C4C)C(O)=O
InChi:InChI=1S/C26H33N4O11P/c1-10-6-13-19-18(11(10)2)25(4,5)7-14-17(21(34)35)12(3)26(30(14)19)22(27-24(37)28-23(26)36)29(13)8-15(31)20(33)16(32)9-41-42(38,39)40/h6,14-16,20,31-33H,7-9H2,1-5H3,(H,34,35)(H,28,36,37)(H2,38,39,40)/t14-,15-,16+,20-,26-/m0/s1
定義日:2019-03-21
最終更新日:2019-08-23
公開日:2019-08-28
JRN
JRN
表記:prFMN cofactor and pentafluorocinnamic acid adduct
組成式:C30 H34 F5 N4 O9 P
SMILES:Cc1cc2c3c(c1C)C(C)(C)C[CH](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
InChi:InChI=1S/C30H32F5N4O9P/c1-11-7-15-24-18(12(11)2)30(3,4)8-13(5-6-14-19(31)21(33)23(35)22(34)20(14)32)39(24)25-27(36-29(44)37-28(25)43)38(15)9-16(40)26(42)17(41)10-48-49(45,46)47/h7,13,16-17,26,40-42H,5-6,8-10H2,1-4H3,(H2-,37,43,44,45,46,47)/p+2/t13-,16+,17-,26+/m1/s1
定義日:2019-03-21
最終更新日:2019-08-23
公開日:2019-08-28
識別子（ID）:[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-16-[2-[2,3,4,5,6-pentakis(fluoranyl)phenyl]ethyl]-4,6-diaza-1,8-diazoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,7,9,11,13(17)-pentaen-8-yl]pentyl] dihydrogen phosphate
JSH
JSH
表記:prFMN cofactor and cinnamic acid adduct
組成式:C30 H37 N4 O9 P
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[CH](C[CH]5CC(C)(C)c(c1C)c2[N]45)c6ccccc6
InChi:InChI=1S/C30H37N4O9P/c1-15-10-20-24-23(16(15)2)29(3,4)12-18-11-19(17-8-6-5-7-9-17)30(34(18)24)26(31-28(39)32-27(30)38)33(20)13-21(35)25(37)22(36)14-43-44(40,41)42/h5-10,18-19,21-22,25,35-37H,11-14H2,1-4H3,(H,32,38,39)(H2,40,41,42)/t18-,19+,21+,22-,25+,30+/m1/s1
定義日:2019-03-22
最終更新日:2019-08-23
公開日:2019-08-28
JUQ
JUQ
表記:(1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid
組成式:C24 H23 N3 O4
SMILES:COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O)[CH]5C[CH]5C(O)=O
InChi:InChI=1S/C24H23N3O4/c1-31-23-20(12-25-22(26-23)21(28)17-11-18(17)24(29)30)27(13-14-9-10-14)19-8-4-6-15-5-2-3-7-16(15)19/h2-8,12,14,17-18H,9-11,13H2,1H3,(H,29,30)/t17-,18-/m0/s1
定義日:2019-03-29
最終更新日:2019-08-23
公開日:2019-08-28
識別子（ID）:(1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid
K9Q
K9Q
表記:(2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C20 H25 N3 O2
SMILES:NC[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)[CH]3C[CH](O)CN3
InChi:InChI=1S/C20H25N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-13,21H2,(H,23,25)/t17-,18+,19-/m0/s1
定義日:2019-05-08
最終更新日:2019-08-23
公開日:2019-08-28
識別子（ID）:(2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
K9W
K9W
表記:(2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
組成式:C21 H24 N4 O
SMILES:NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCN3
InChi:InChI=1S/C21H24N4O/c22-13-16-5-9-18(10-6-16)17-7-3-15(4-8-17)12-19(14-23)25-21(26)20-2-1-11-24-20/h3-10,19-20,24H,1-2,11-12,14,23H2,(H,25,26)/t19-,20-/m0/s1
定義日:2019-05-08
最終更新日:2019-08-23
公開日:2019-08-28
識別子（ID）:(2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
K9Z
K9Z
表記:(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C21 H24 N4 O2
SMILES:NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](O)CN3
InChi:InChI=1S/C21H24N4O2/c22-11-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-18(12-23)25-21(27)20-10-19(26)13-24-20/h1-8,18-20,24,26H,9-10,12-13,23H2,(H,25,27)/t18-,19-,20-/m0/s1
定義日:2019-05-08
最終更新日:2019-08-23
公開日:2019-08-28
識別子（ID）:(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
KA8
KA8
表記:(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
組成式:C21 H23 F N4 O
SMILES:NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3
InChi:InChI=1S/C21H23FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,12-13,24H2,(H,26,27)/t18-,19-,20-/m0/s1
定義日:2019-05-08
最終更新日:2019-08-23
公開日:2019-08-28
識別子（ID）:(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

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