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J3S
J3S
表記:(6S)-6,8-disulfanyloctanamide
組成式:C8 H17 N O S2
SMILES:C(CCCCC(CCS)S)(N)=O
InChi:InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m0/s1
定義日:2018-08-07
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:(6S)-6,8-disulfanyloctanamide
J3T
J3T
表記:[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
組成式:C10 H11 B N2 O4 S
SMILES:NC(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2
InChi:InChI=1S/C10H11BN2O4S/c12-10(13)18-5-6-1-3-7(4-2-6)11-16-8(14)9(15)17-11/h1-4,8,14H,5H2,(H3,12,13)/t8-/m0/s1
定義日:2019-01-18
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
L1S
L1S
表記:methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate
組成式:C25 H23 N7 O4
SMILES:O=C(c5c4nc(c3ccc(C(N2CCN(c1ncc(cn1)C(OC)=O)CC2)=O)cc3)nc4ccc5)N
InChi:InChI=1S/C25H23N7O4/c1-36-24(35)17-13-27-25(28-14-17)32-11-9-31(10-12-32)23(34)16-7-5-15(6-8-16)22-29-19-4-2-3-18(21(26)33)20(19)30-22/h2-8,13-14H,9-12H2,1H3,(H2,26,33)(H,29,30)
定義日:2019-01-31
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate
L1V
L1V
表記:4-[(1R,2S)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid
組成式:C15 H16 O5
SMILES:C1CC(C(CC(=O)O)C1)C(c2ccc(cc2)C(O)=O)=O
InChi:InChI=1S/C15H16O5/c16-13(17)8-11-2-1-3-12(11)14(18)9-4-6-10(7-5-9)15(19)20/h4-7,11-12H,1-3,8H2,(H,16,17)(H,19,20)/t11-,12+/m0/s1
定義日:2019-01-31
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:4-[(1R,2S)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid
L1Y
L1Y
表記:4-[(1S,2R)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid
組成式:C15 H16 O5
SMILES:C1(C(CCC1)CC(=O)O)C(c2ccc(cc2)C(O)=O)=O
InChi:InChI=1S/C15H16O5/c16-13(17)8-11-2-1-3-12(11)14(18)9-4-6-10(7-5-9)15(19)20/h4-7,11-12H,1-3,8H2,(H,16,17)(H,19,20)/t11-,12+/m1/s1
定義日:2019-01-31
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:4-[(1S,2R)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid
KLQ
KLQ
表記:Bictegravir
組成式:C21 H18 F3 N3 O5
SMILES:OC1=C2N(C[CH]3O[CH]4CC[CH](C4)N3C2=O)C=C(C(=O)NCc5c(F)cc(F)cc5F)C1=O
InChi:InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
定義日:2019-06-06
最終更新日:2020-01-31
公開日:2020-02-05
QDJ
QDJ
表記:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:C37 H39 N3 O3 S
SMILES:CC(C)(OC(=O)NC(CSC(Cc2c1c(cccc1)ccc2)C(NCc3cnccc3)=O)Cc5c4ccccc4ccc5)C
InChi:InChI=1S/C37H39N3O3S/c1-37(2,3)43-36(42)40-31(21-29-16-8-14-27-12-4-6-18-32(27)29)25-44-34(35(41)39-24-26-11-10-20-38-23-26)22-30-17-9-15-28-13-5-7-19-33(28)30/h4-20,23,31,34H,21-22,24-25H2,1-3H3,(H,39,41)(H,40,42)/t31-,34+/m1/s1
定義日:2019-10-17
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QDP
QDP
表記:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:C38 H39 N3 O3 S
SMILES:C(SCC(NC(=O)OC(C)(C)C)Cc2c1ccccc1ccc2)(C(=O)N=CCc3cnccc3)Cc4cccc5c4cccc5
InChi:InChI=1S/C38H39N3O3S/c1-38(2,3)44-37(43)41-32(23-30-16-8-14-28-12-4-6-18-33(28)30)26-45-35(36(42)40-22-20-27-11-10-21-39-25-27)24-31-17-9-15-29-13-5-7-19-34(29)31/h4-19,21-22,25,32,35H,20,23-24,26H2,1-3H3,(H,41,43)/b40-22+/t32-,35-/m0/s1
定義日:2019-10-17
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QDV
QDV
表記:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:C32 H38 N4 O3 S
SMILES:C(C(NC(OC(C)(C)C)=O)Cc1cnc2ccccc12)SC(C(=O)NCCc3cccnc3)Cc4ccccc4
InChi:InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m0/s1
定義日:2019-10-17
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QDY
QDY
表記:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:C34 H39 N3 O3 S
SMILES:C(C(NC(OC(C)(C)C)=O)Cc2c1ccccc1ccc2)SC(C(NCCc3cccnc3)=O)Cc4ccccc4
InChi:InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m1/s1
定義日:2019-10-17
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QE4
QE4
表記:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:C34 H39 N3 O3 S
SMILES:CC(OC(NC(CSC(Cc1ccccc1)C(=O)NCCc2cnccc2)Cc3cccc4c3cccc4)=O)(C)C
InChi:InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m0/s1
定義日:2019-10-17
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QEA
QEA
表記:tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:C32 H38 N4 O3 S
SMILES:C(SC(C(=O)NCCc1cnccc1)Cc2ccccc2)C(Cc3cnc4c3cccc4)NC(=O)OC(C)(C)C
InChi:InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m1/s1
定義日:2019-10-18
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QEP
QEP
表記:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
組成式:C33 H38 N4 O3 S
SMILES:CC(OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc2cnccc2)Cc3cccc4c3cccc4)(C)C
InChi:InChI=1S/C33H38N4O3S/c1-33(2,3)40-32(39)37-28(19-26-14-9-13-25-12-7-8-17-29(25)26)22-41-23-30(36-27-15-5-4-6-16-27)31(38)35-21-24-11-10-18-34-20-24/h4-18,20,28,30,36H,19,21-23H2,1-3H3,(H,35,38)(H,37,39)/t28-,30-/m0/s1
定義日:2019-10-18
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
QES
QES
表記:tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
組成式:C31 H37 N5 O3 S
SMILES:CC(OC(NC(CSCC(C(NCc1cnccc1)=O)Nc2ccccc2)Cc4c3c(cccc3)nc4)=O)(C)C
InChi:InChI=1S/C31H37N5O3S/c1-31(2,3)39-30(38)36-25(16-23-19-33-27-14-8-7-13-26(23)27)20-40-21-28(35-24-11-5-4-6-12-24)29(37)34-18-22-10-9-15-32-17-22/h4-15,17,19,25,28,33,35H,16,18,20-21H2,1-3H3,(H,34,37)(H,36,38)/t25-,28-/m1/s1
定義日:2019-10-18
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
863
863
表記:5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one
組成式:C20 H28 N2 O3
SMILES:COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C
InChi:InChI=1S/C20H28N2O3/c1-13(2)22-19(23)20(3,4)18(21-22)14-10-11-16(24-5)17(12-14)25-15-8-6-7-9-15/h10-13,15H,6-9H2,1-5H3
定義日:2019-01-13
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
QMV
QMV
表記:6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
組成式:C18 H12 Cl F N6 O
SMILES:c1(c(cc(cc1)c4c(c3ccc2n(c(cn2)C#N)n3)n(cn4)CCO)Cl)F
InChi:InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
定義日:2019-11-22
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
QMY
QMY
表記:6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine
組成式:C18 H15 F2 N5
SMILES:C(C(F)F)n3c(c1ccc2n(c1)ccn2)c(nc3)c4cccc(C)n4
InChi:InChI=1S/C18H15F2N5/c1-12-3-2-4-14(23-12)17-18(25(11-22-17)10-15(19)20)13-5-6-16-21-7-8-24(16)9-13/h2-9,11,15H,10H2,1H3
定義日:2019-11-22
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine
QWM
QWM
表記:N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
組成式:C19 H23 F3 N6
SMILES:c4(c2nc(NC(C)C1CC1)nc(n2)NC(C3CC3)C)nc(C(F)(F)F)ccc4
InChi:InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1
定義日:2020-01-08
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
R3V
R3V
表記:(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
組成式:C29 H33 N O2
SMILES:C1C(C)CCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
InChi:InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27+,29-/m0/s1
定義日:2020-01-29
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
QAG
QAG
表記:4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
組成式:C24 H16 F N5 O S
SMILES:N#CC=[C@H]c4cc(C)c(Oc2c1sccc1nc(n2)Nc3cc(F)c(C#N)cc3)c(c4)C
InChi:InChI=1S/C24H16FN5OS/c1-14-10-16(4-3-8-26)11-15(2)21(14)31-23-22-20(7-9-32-22)29-24(30-23)28-18-6-5-17(13-27)19(25)12-18/h3-7,9-12H,1-2H3,(H,28,29,30)/b4-3+
定義日:2019-10-09
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
NMJ
NMJ
表記:6-chloropyrazine-2-carboxylic acid
組成式:C5 H3 Cl N2 O2
SMILES:c1c(C(O)=O)nc(cn1)Cl
InChi:InChI=1S/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)
定義日:2019-05-20
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:6-chloropyrazine-2-carboxylic acid
P6V
P6V
表記:4-(aminomethyl)-N-hydroxybenzamide
組成式:C8 H10 N2 O2
SMILES:C(NO)(c1ccc(CN)cc1)=O
InChi:InChI=1S/C8H10N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,5,9H2,(H,10,11)
定義日:2019-08-02
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:4-(aminomethyl)-N-hydroxybenzamide
P6Y
P6Y
表記:N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
組成式:C15 H12 F3 N3 O3
SMILES:c2(C(NCc1ccc(cc1)C(NO)=O)=O)cccnc2C(F)(F)F
InChi:InChI=1S/C15H12F3N3O3/c16-15(17,18)12-11(2-1-7-19-12)14(23)20-8-9-3-5-10(6-4-9)13(22)21-24/h1-7,24H,8H2,(H,20,23)(H,21,22)
定義日:2019-08-02
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
P7J
P7J
表記:4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide
組成式:C18 H26 N2 O2
SMILES:c3c(CNCC2CCC1CC2C1(C)C)ccc(C(NO)=O)c3
InChi:InChI=1S/C18H26N2O2/c1-18(2)15-8-7-14(16(18)9-15)11-19-10-12-3-5-13(6-4-12)17(21)20-22/h3-6,14-16,19,22H,7-11H2,1-2H3,(H,20,21)/t14-,15+,16+/m0/s1
定義日:2019-08-02
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide
P7V
P7V
表記:2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide
組成式:C10 H7 Br N2 O3
SMILES:C(c2coc(c1ccc(Br)cc1)n2)(NO)=O
InChi:InChI=1S/C10H7BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-5,15H,(H,13,14)
定義日:2019-08-06
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide

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件を2024-07-17に公開中

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