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8BG
8BG
表記:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
組成式:C29 H39 N3 O7 S
SMILES:c5c(S(N(C1(CC1)C(C(NC(OC2COC3C2CCO3)=O)Cc4ccccc4)O)CC(C)C)(=O)=O)ccc(c5)N
InChi:InChI=1S/C29H39N3O7S/c1-19(2)17-32(40(35,36)22-10-8-21(30)9-11-22)29(13-14-29)26(33)24(16-20-6-4-3-5-7-20)31-28(34)39-25-18-38-27-23(25)12-15-37-27/h3-11,19,23-27,33H,12-18,30H2,1-2H3,(H,31,34)/t23-,24-,25-,26-,27+/m0/s1
定義日:2017-01-17
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
DUY
DUY
表記:(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
組成式:C29 H40 Br N3 O6
SMILES:C(N3CCC(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)CC3)(C4CCCN4C(OC(C)(C)C)=O)=O
InChi:InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1
定義日:2017-11-08
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
KU4
KU4
表記:2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
組成式:C26 H27 Cl N4 O5
SMILES:C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3CCCN3C(CCc4c(cccc4)Cl)=O
InChi:InChI=1S/C26H27ClN4O5/c27-19-10-5-4-7-17(19)12-13-21(32)31-15-6-11-20(31)24-29-22(23(33)26(35)30-24)25(34)28-14-16-36-18-8-2-1-3-9-18/h1-5,7-10,20,33H,6,11-16H2,(H,28,34)(H,29,30,35)/t20-/m0/s1
定義日:2017-06-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
CKD
CKD
表記:(S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C33 H32 F3 N3 O3 S
SMILES:C1(N(CCNC1)S(c2ccccc2)(=O)=O)CCc3c(cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(F)cc5)F
InChi:InChI=1S/C33H32F3N3O3S/c34-25-13-9-23(10-14-25)30(24-11-15-26(35)16-12-24)21-33(40)38-32-8-4-7-31(36)29(32)18-17-27-22-37-19-20-39(27)43(41,42)28-5-2-1-3-6-28/h1-16,27,30,37H,17-22H2,(H,38,40)/t27-/m0/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:3,3-bis(4-fluorophenyl)-N-(3-fluoro-2-{2-[(2S)-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)propanamide
CKM
CKM
表記:N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28+/m1/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CKS
CKS
表記:N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(N(CC(C)NC1)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28+/m1/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CKV
CKV
表記:N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(CNC(CN1S(c2ccccc2)(=O)=O)C)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CKY
CKY
表記:N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CN4
CN4
表記:N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C30 H32 F3 N3 O3 S
SMILES:C1C(N2CC(N1)CCCS2(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C30H32F3N3O3S/c31-22-10-6-20(7-11-22)27(21-8-12-23(32)13-9-21)17-30(37)35-29-5-1-4-28(33)26(29)15-14-25-18-34-24-3-2-16-40(38,39)36(25)19-24/h1,4-13,24-25,27,34H,2-3,14-19H2,(H,35,37)/t24-,25+/m1/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
7Y9
7Y9
表記:4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
組成式:C30 H30 N2 O3
SMILES:CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2
InChi:InChI=1S/C30H30N2O3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(31)32/h3-18,33H,19-20H2,1-2H3,(H3,31,32)
定義日:2017-02-09
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
FAW
FAW
表記:(2S)-3-hydroxypropane-1,2-diyl ditetradecanoate
組成式:C31 H60 O5
SMILES:O=C(OCC(CO)OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChi:InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
定義日:2015-04-14
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:(2S)-3-hydroxypropane-1,2-diyl ditetradecanoate
9YE
9YE
表記:4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
組成式:C23 H25 N O3
SMILES:CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C(C)C)c4c13
InChi:InChI=1S/C23H25NO3/c1-13(2)11-12-27-18-10-5-7-15-19(18)22-21(23(15)26)20-16(24(22)14(3)4)8-6-9-17(20)25/h5,7,10-11,14H,6,8-9,12H2,1-4H3
定義日:2017-08-02
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
C0S
C0S
表記:1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
組成式:C15 H11 F6 N3 O3
SMILES:N3(CC(c2nc(c1ccccc1)no2)C3)C(OC(C(F)(F)F)C(F)(F)F)=O
InChi:InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
定義日:2017-09-07
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
C2J
C2J
表記:N-[6-(4-hydroxyphenyl)-2H-indazol-3-yl]cyclopropanecarboxamide
組成式:C17 H15 N3 O2
SMILES:c1(ccc(cc1)c4ccc3c(NC(C2CC2)=O)nnc3c4)O
InChi:InChI=1S/C17H15N3O2/c21-13-6-3-10(4-7-13)12-5-8-14-15(9-12)19-20-16(14)18-17(22)11-1-2-11/h3-9,11,21H,1-2H2,(H2,18,19,20,22)
定義日:2017-09-11
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:N-[6-(4-hydroxyphenyl)-2H-indazol-3-yl]cyclopropanecarboxamide
C5Z
C5Z
表記:methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate
組成式:C26 H30 N6 O4
SMILES:COC(=O)c1cc(cnc1OC)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4
InChi:InChI=1S/C26H30N6O4/c1-16(2)32-7-5-31(6-8-32)15-19-13-28-25(36-19)20-9-17(11-23-22(20)14-29-30-23)18-10-21(26(33)35-4)24(34-3)27-12-18/h9-14,16H,5-8,15H2,1-4H3,(H,29,30)
定義日:2017-11-14
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate
TH3
TH3
表記:TRANS DELTA2 PALMITENOYL-COENZYMEA
組成式:C37 H64 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)/C=C/CCCCCCCCCCCCC
InChi:InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+
定義日:2007-03-30
最終更新日:2017-12-20
識別子（ID）:S-{17-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (2E)-hexadec-2-enethioate (non-preferred name)
XGH
XGH
表記:2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
組成式:C23 H23 F7 N2 O5 S2
SMILES:FC(F)(F)C(c1ccc2c(c1)SC(CN2S(=O)(=O)c3ccc(cc3)F)CC(NCC(C)(C)O)=O)(O)C(F)(F)F
InChi:InChI=1S/C23H23F7N2O5S2/c1-20(2,34)12-31-19(33)10-15-11-32(39(36,37)16-6-4-14(24)5-7-16)17-8-3-13(9-18(17)38-15)21(35,22(25,26)27)23(28,29)30/h3-9,15,34-35H,10-12H2,1-2H3,(H,31,33)/t15-/m0/s1
定義日:2017-11-17
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
B8V
B8V
表記:(2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
組成式:C35 H46 F3 N5 O2 S
SMILES:c1(ccc(C(F)(F)F)c(c1)SCCN2CCCCC2)c3nn(c4c3CNCC4)CC(CN5CCC(CC5)c6ccccc6OC)O
InChi:InChI=1S/C35H46F3N5O2S/c1-45-32-8-4-3-7-28(32)25-12-17-42(18-13-25)23-27(44)24-43-31-11-14-39-22-29(31)34(40-43)26-9-10-30(35(36,37)38)33(21-26)46-20-19-41-15-5-2-6-16-41/h3-4,7-10,21,25,27,39,44H,2,5-6,11-20,22-24H2,1H3/t27-/m0/s1
定義日:2017-08-07
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:(2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
B9S
B9S
表記:(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
組成式:C32 H41 F4 N5 O3 S
SMILES:c1cc(ccc1F)CNCc5cc(c2nn(c3c2CN(CC3)S(C)(=O)=O)CC(CN4CCC(C)(CC4)C)O)ccc5C(F)(F)F
InChi:InChI=1S/C32H41F4N5O3S/c1-31(2)11-14-39(15-12-31)19-26(42)20-41-29-10-13-40(45(3,43)44)21-27(29)30(38-41)23-6-9-28(32(34,35)36)24(16-23)18-37-17-22-4-7-25(33)8-5-22/h4-9,16,26,37,42H,10-15,17-21H2,1-3H3/t26-/m0/s1
定義日:2017-08-07
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
BC7
BC7
表記:2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone
組成式:C32 H44 F3 N5 O4 S
SMILES:CC(=O)N1CCc2n(C[CH](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1
InChi:InChI=1S/C32H44F3N5O4S/c1-21(41)39-15-10-27-25(19-39)30(36-40(27)18-24(42)17-37-13-8-23(9-14-37)31(2,3)44)22-6-7-26(32(33,34)35)28(16-22)45-20-29(43)38-11-4-5-12-38/h6-7,16,23-24,42,44H,4-5,8-15,17-20H2,1-3H3/t24-/m1/s1
定義日:2017-08-08
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone
BJ2
BJ2
表記:(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
組成式:C18 H28 N4 O8
SMILES:C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O
InChi:InChI=1S/C18H28N4O8/c1-9(15(25)22-7-3-5-12(22)17(27)28)20-14(18(29)30)11-4-2-6-21(11)16(26)10(19)8-13(23)24/h9-12,14,20H,2-8,19H2,1H3,(H,23,24)(H,27,28)(H,29,30)/t9-,10-,11-,12-,14-/m0/s1
定義日:2017-10-05
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
BJY
BJY
表記:5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium
組成式:C29 H34 F3 N6 O4 S
SMILES:c5(c1CN(CCc1n(CC(O)CN4CCC(c2cnc3cc[n+](cc23)O)CC4)n5)S(C)(=O)=O)c6ccc(cc6)C(F)(F)F
InChi:InChI=1S/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,39-40H,6-7,9-11,13,15-16,18H2,1H3/p+1/t22-/m0/s1
定義日:2017-08-08
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium
9QA
9QA
表記:7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
組成式:C23 H24 Cl N3 O3
SMILES:c1ccc(cc1)CCC(N2CCC(CC2)(CN4C=Nc3cc(Cl)ccc3C4=O)O)=O
InChi:InChI=1S/C23H24ClN3O3/c24-18-7-8-19-20(14-18)25-16-27(22(19)29)15-23(30)10-12-26(13-11-23)21(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,16,30H,6,9-13,15H2
定義日:2017-05-24
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
9QD
9QD
表記:N-[3-({4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
組成式:C32 H42 N6 O4
SMILES:N4(CCC(CN2C=Nc3cc(NC(=O)CCN1CCN(C)CC1)ccc3C2=O)(CC4)O)C(=O)CC(c5ccccc5)C
InChi:InChI=1S/C32H42N6O4/c1-24(25-6-4-3-5-7-25)20-30(40)37-14-11-32(42,12-15-37)22-38-23-33-28-21-26(8-9-27(28)31(38)41)34-29(39)10-13-36-18-16-35(2)17-19-36/h3-9,21,23-24,42H,10-20,22H2,1-2H3,(H,34,39)/t24-/m1/s1
定義日:2017-05-24
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:N-[3-({4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
C5W
C5W
表記:2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid
組成式:C25 H28 N6 O4
SMILES:COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4
InChi:InChI=1S/C25H28N6O4/c1-15(2)31-6-4-30(5-7-31)14-18-12-27-24(35-18)19-8-16(10-22-21(19)13-28-29-22)17-9-20(25(32)33)23(34-3)26-11-17/h8-13,15H,4-7,14H2,1-3H3,(H,28,29)(H,32,33)
定義日:2017-11-14
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid

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