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NJM
NJM
表記:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
組成式:C28 H38 N2 O8 S
SMILES:C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)C)S(c4ccc(cc4)CO)(=O)=O)O
InChi:InChI=1S/C28H38N2O8S/c1-19(2)15-30(39(34,35)22-10-8-21(17-31)9-11-22)16-25(32)24(14-20-6-4-3-5-7-20)29-28(33)38-26-18-37-27-23(26)12-13-36-27/h3-11,19,23-27,31-32H,12-18H2,1-2H3,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1
定義日:2019-05-14
最終更新日:2019-08-16
公開日:2019-08-21
識別子（ID）:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
J6P
J6P
表記:(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
組成式:C21 H23 Cl2 N3 O
SMILES:c1(c(cc3c(c1)nc2C(C4C6(Cc23)CN5C(C4)(CCC5)C(=O)N6)(C)C)Cl)Cl
InChi:InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1
定義日:2018-08-15
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
GK2
GK2
表記:[(2~{R})-1-[(2~{R})-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]boronic acid
組成式:C9 H19 B N2 O3
SMILES:CC(C)[CH](N)C(=O)N1CCC[CH]1B(O)O
InChi:InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8+/m0/s1
定義日:2018-09-19
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:[(2~{R})-1-[(2~{R})-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]boronic acid
JJN
JJN
表記:(6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one
組成式:C22 H25 N3 O
SMILES:CN1CCC(C)(CC1)[C]23NC(=O)c4ccccc4[CH]2c5ccccc5N3
InChi:InChI=1S/C22H25N3O/c1-21(11-13-25(2)14-12-21)22-19(17-9-5-6-10-18(17)23-22)15-7-3-4-8-16(15)20(26)24-22/h3-10,19,23H,11-14H2,1-2H3,(H,24,26)/t19-,22+/m0/s1
定義日:2019-02-28
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:(6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one
JJQ
JJQ
表記:(3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole
組成式:C14 H20 N2
SMILES:CC1(C)C[C]2(C)c3ccccc3N[C]2(C)N1
InChi:InChI=1S/C14H20N2/c1-12(2)9-13(3)10-7-5-6-8-11(10)15-14(13,4)16-12/h5-8,15-16H,9H2,1-4H3/t13-,14-/m0/s1
定義日:2019-02-28
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:(3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole
C9O
C9O
表記:~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide
組成式:C21 H14 Br F2 N7 O3 S
SMILES:COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(Br)c5)c4F
InChi:InChI=1S/C21H14BrF2N7O3S/c1-34-21-14-7-11(9-25-20(14)27-28-21)17-10-31(30-26-17)19-15(23)5-6-16(18(19)24)29-35(32,33)13-4-2-3-12(22)8-13/h2-10,29H,1H3,(H,25,27,28)
定義日:2019-04-22
最終更新日:2019-07-19
公開日:2019-07-24
識別子（ID）:~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide
BX6
BX6
表記:[(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
組成式:C12 H18 B N O3 S
SMILES:C[CH](CS)C(=O)N[CH](Cc1ccccc1)B(O)O
InChi:InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(1~{R})-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
BX9
BX9
表記:[(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
組成式:C11 H15 B F N O3 S
SMILES:C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1
InChi:InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10+/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(~{R})-(4-fluorophenyl)-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
BXU
BXU
表記:[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
組成式:C11 H15 B F N O3 S
SMILES:C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1
InChi:InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10-/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(~{S})-(4-fluorophenyl)-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
BY0
BY0
表記:[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
組成式:C14 H18 B N O4 S
SMILES:C[CH](CS)C(=O)N[CH](Cc1coc2ccccc12)B(O)O
InChi:InChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(1~{S})-2-(1-benzofuran-3-yl)-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
L9J
L9J
表記:(1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide
組成式:C40 H54 F2 N6 O9 S
SMILES:C34CN(C(C(=O)NC2(C(NS(C1(CC1)C)(=O)=O)=O)C(C(F)F)C2)C3CC)C(C(C(C)(C)C)NC(=O)OC7C(CCCCCc6c(O4)nc5cc(OC)ccc5n6)C7)=O
InChi:InChI=1S/C40H54F2N6O9S/c1-7-23-29-20-48(30(23)33(49)46-40(19-24(40)32(41)42)36(51)47-58(53,54)39(5)15-16-39)35(50)31(38(2,3)4)45-37(52)57-28-17-21(28)11-9-8-10-12-26-34(56-29)44-27-18-22(55-6)13-14-25(27)43-26/h13-14,18,21,23-24,28-32H,7-12,15-17,19-20H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/t21-,23-,24+,28-,29+,30+,31-,40-/m1/s1
定義日:2019-02-15
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:(1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide
H3W
H3W
表記:bisphenol-B
組成式:C16 H18 O2
SMILES:CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
InChi:InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
定義日:2018-11-15
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
KQE
KQE
表記:6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine
組成式:C18 H11 F3 N4 O
SMILES:FC(F)(F)Oc1cccc(c1)c2cnc3ccc(nn23)c4ccncc4
InChi:InChI=1S/C18H11F3N4O/c19-18(20,21)26-14-3-1-2-13(10-14)16-11-23-17-5-4-15(24-25(16)17)12-6-8-22-9-7-12/h1-11H
定義日:2019-06-18
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine
KQK
KQK
表記:~{N},~{N}-dimethyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
組成式:C12 H12 N6
SMILES:CN(C)c1nccc(n1)c2cnn3ncccc23
InChi:InChI=1S/C12H12N6/c1-17(2)12-13-7-5-10(16-12)9-8-15-18-11(9)4-3-6-14-18/h3-8H,1-2H3
定義日:2019-06-18
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:~{N},~{N}-dimethyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
KQW
KQW
表記:~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
組成式:C14 H14 N6
SMILES:CN(C1CC1)c2nccc(n2)c3cnn4ncccc34
InChi:InChI=1S/C14H14N6/c1-19(10-4-5-10)14-15-8-6-12(18-14)11-9-17-20-13(11)3-2-7-16-20/h2-3,6-10H,4-5H2,1H3
定義日:2019-06-18
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
KQZ
KQZ
表記:~{N},~{N}-dimethyl-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
組成式:C13 H13 N5
SMILES:CN(C)c1nccc(n1)c2c[nH]c3ncccc23
InChi:InChI=1S/C13H13N5/c1-18(2)13-15-7-5-11(17-13)10-8-16-12-9(10)4-3-6-14-12/h3-8H,1-2H3,(H,14,16)
定義日:2019-06-18
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:~{N},~{N}-dimethyl-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
KR8
KR8
表記:~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
組成式:C17 H14 N6
SMILES:CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34
InChi:InChI=1S/C17H14N6/c1-22(13-6-3-2-4-7-13)17-18-11-9-15(21-17)14-12-20-23-16(14)8-5-10-19-23/h2-12H,1H3
定義日:2019-06-18
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
KRK
KRK
表記:3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine
組成式:C14 H13 F N6
SMILES:F[CH]1CCN(C1)c2nccc(n2)c3cnn4ncccc34
InChi:InChI=1S/C14H13FN6/c15-10-4-7-20(9-10)14-16-6-3-12(19-14)11-8-18-21-13(11)2-1-5-17-21/h1-3,5-6,8,10H,4,7,9H2/t10-/m0/s1
定義日:2019-06-19
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine
KRQ
KRQ
表記:~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
組成式:C11 H10 N6
SMILES:CNc1nccc(n1)c2cnn3ncccc23
InChi:InChI=1S/C11H10N6/c1-12-11-13-6-4-9(16-11)8-7-15-17-10(8)3-2-5-14-17/h2-7H,1H3,(H,12,13,16)
定義日:2019-06-19
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
JT7
JT7
表記:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
組成式:C19 H30 B Cl N2 O5
SMILES:Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
InChi:InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
定義日:2017-11-01
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
9O9
9O9
表記:1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol
組成式:C18 H22 N3 O9 P
SMILES:C3(=O)C2=Cc1c(cc(c(C)c1)C)N(C2=NC(N3)=O)CC(C(C(O)COP(O)(O)=O)O)O
InChi:InChI=1S/C18H22N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-5,13-15,22-24H,6-7H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t13-,14+,15-/m0/s1
定義日:2018-06-12
最終更新日:2019-06-19
公開日:2019-05-29
識別子（ID）:1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol
MVM
MVM
表記:N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide
組成式:C22 H20 Cl N7 O
SMILES:C1CC(CNC1)N(c2c(Cl)cccn2)C(c3ccc(cc3)n5c4ncccc4nn5)=O
InChi:InChI=1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/t17-/m1/s1
定義日:2019-04-17
最終更新日:2019-06-14
公開日:2019-06-19
識別子（ID）:N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide
H61
H61
表記:2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
組成式:C22 H22 N4 O2 S
SMILES:C(=O)(O)c2c1sc(cc1ncc2)c4nc3ccccc3n4CCN5CCCCC5
InChi:InChI=1S/C22H22N4O2S/c27-22(28)15-8-9-23-17-14-19(29-20(15)17)21-24-16-6-2-3-7-18(16)26(21)13-12-25-10-4-1-5-11-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,27,28)
定義日:2018-06-11
最終更新日:2019-06-07
公開日:2019-06-12
識別子（ID）:2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
J3N
J3N
表記:1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
組成式:C20 H22 N8 O
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
InChi:InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1
定義日:2019-01-18
最終更新日:2019-05-29
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
JUJ
JUJ
表記:1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
組成式:C18 H16 Cl2 N4 O2
SMILES:C4N(C(CO)=O)Cc1c(nc3c1c(c2cnc(N)cc2)cc(c3Cl)Cl)C4
InChi:InChI=1S/C18H16Cl2N4O2/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-24(15(26)8-25)4-3-13(11)23-18(16)17(12)20/h1-2,5-6,23,25H,3-4,7-8H2,(H2,21,22)
定義日:2018-09-24
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one

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件を2024-07-10に公開中

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