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Q6K
Q6K
表記:~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
組成式:C28 H35 N7 O2
SMILES:CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:InChI=1S/C28H35N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h8-13,16-18H,7,14-15H2,1-6H3,(H,30,36)(H,29,31,32)
定義日:2020-05-25
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
QKJ
QKJ
表記:3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
組成式:C18 H24 N4 O4
SMILES:c1ccc(CCC(=O)O)cc1OCCCOc2c(CC)nc(nc2N)N
InChi:InChI=1S/C18H24N4O4/c1-2-14-16(17(19)22-18(20)21-14)26-10-4-9-25-13-6-3-5-12(11-13)7-8-15(23)24/h3,5-6,11H,2,4,7-10H2,1H3,(H,23,24)(H4,19,20,21,22)
定義日:2019-11-06
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
C5F
C5F
表記:2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
組成式:C13 H14 Cl2 O3
SMILES:C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)C
InChi:InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1
定義日:2019-01-23
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
CD0
CD0
表記:2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
組成式:C21 H32 O2
SMILES:c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O
InChi:InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1
定義日:2018-05-09
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
F80
F80
表記:N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine
組成式:C19 H25 N5 O
SMILES:CNc1cc(C)nc(Nc2ccc(OC)c(c2)C3=CCNCCC3)n1
InChi:InChI=1S/C19H25N5O/c1-13-11-18(20-2)24-19(22-13)23-15-6-7-17(25-3)16(12-15)14-5-4-9-21-10-8-14/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24)
定義日:2020-04-08
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:~{N}2-[4-methoxy-3-(2,3,4,7-tetrahydro-1~{H}-azepin-5-yl)phenyl]-~{N}4,6-dimethyl-pyrimidine-2,4-diamine
H3U
H3U
表記:8-(3-(3-aminobenzamido)-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid
組成式:C25 H21 N3 O11 S3
SMILES:Cc1ccc(cc1NC(=O)c2cccc(N)c2)C(=O)Nc3ccc(c4cc(cc(c34)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
InChi:InChI=1S/C25H21N3O11S3/c1-13-5-6-15(10-20(13)28-24(29)14-3-2-4-16(26)9-14)25(30)27-19-7-8-21(41(34,35)36)18-11-17(40(31,32)33)12-22(23(18)19)42(37,38)39/h2-12H,26H2,1H3,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)(H,37,38,39)
定義日:2020-11-02
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:8-[[3-[(3-aminophenyl)carbonylamino]-4-methyl-phenyl]carbonylamino]naphthalene-1,3,5-trisulfonic acid
E0O
E0O
表記:2-(4-chloranylphenoxy)-2-methyl-propanoic acid
組成式:C10 H11 Cl O3
SMILES:CC(C)(Oc1ccc(Cl)cc1)C(O)=O
InChi:InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
定義日:2019-09-30
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:2-(4-chloranylphenoxy)-2-methyl-propanoic acid
EA6
EA6
表記:1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
組成式:C14 H19 Cl F N5 O2
SMILES:CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl
InChi:InChI=1S/C14H19ClFN5O2/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20)
定義日:2019-11-28
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
EWL
EWL
表記:6-azanyl-2-butoxy-9-(phenylmethyl)-7H-purin-8-one
組成式:C16 H19 N5 O2
SMILES:CCCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1
InChi:InChI=1S/C16H19N5O2/c1-2-3-9-23-15-19-13(17)12-14(20-15)21(16(22)18-12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,18,22)(H2,17,19,20)
定義日:2020-02-13
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:6-azanyl-2-butoxy-9-(phenylmethyl)-7~{H}-purin-8-one
EWR
EWR
表記:(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
組成式:C25 H29 N O4 S
SMILES:CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O
InChi:InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1
定義日:2020-02-13
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:(2~{S})-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
EWU
EWU
表記:6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7H-purin-8-one
組成式:C15 H17 N5 O3
SMILES:COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1
InChi:InChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)
定義日:2020-02-13
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7~{H}-purin-8-one
EWX
EWX
表記:6-azanyl-2-(2-methoxyethoxy)-9-(pyridin-3-ylmethyl)-7H-purin-8-one
組成式:C14 H16 N6 O3
SMILES:COCCOc1nc(N)c2NC(=O)N(Cc3cccnc3)c2n1
InChi:InChI=1S/C14H16N6O3/c1-22-5-6-23-13-18-11(15)10-12(19-13)20(14(21)17-10)8-9-3-2-4-16-7-9/h2-4,7H,5-6,8H2,1H3,(H,17,21)(H2,15,18,19)
定義日:2020-02-13
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:6-azanyl-2-(2-methoxyethoxy)-9-(pyridin-3-ylmethyl)-7~{H}-purin-8-one
EX0
EX0
表記:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
組成式:C26 H29 F N8 O
SMILES:CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
InChi:InChI=1S/C26H29FN8O/c1-3-36-26-31-23(28)22-25(32-26)35(24(30-22)18-8-19(27)11-29-10-18)13-17-6-4-16(5-7-17)12-34-15-20-9-21(34)14-33(20)2/h4-8,10-11,20-21H,3,9,12-15H2,1-2H3,(H2,28,31,32)/t20-,21-/m0/s1
定義日:2020-02-13
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
EX3
EX3
表記:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
組成式:C27 H30 F N7 O
SMILES:CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
InChi:InChI=1S/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/t22-,23-/m0/s1
定義日:2020-02-13
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
F5A
F5A
表記:2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid
組成式:C17 H15 Cl O4
SMILES:C(C(=O)O)(C)(C)Oc1ccc(cc1)C(c2ccc(cc2)Cl)=O
InChi:InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
定義日:2019-01-23
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid
N47
N47
表記:N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
組成式:C20 H29 N5 O2
SMILES:N(c3nc(Nc2cc(OCCCN1CCCC1)c(OC)cc2)nc(C)c3)C
InChi:InChI=1S/C20H29N5O2/c1-15-13-19(21-2)24-20(22-15)23-16-7-8-17(26-3)18(14-16)27-12-6-11-25-9-4-5-10-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,21,22,23,24)
定義日:2019-05-02
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
GB9
GB9
表記:N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide
組成式:C12 H8 Cl F N2 O
SMILES:Fc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2
InChi:InChI=1S/C12H8ClFN2O/c13-11-6-5-10(7-15-11)16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17)
別名:ztz240
定義日:2020-08-17
最終更新日:2020-11-05
公開日:2020-09-16
識別子（ID）:~{N}-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide
FBX
FBX
表記:ethyl N-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
組成式:C16 H18 F N3 O2
SMILES:CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChi:InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
別名:Retigabine, Ezogabine
定義日:2020-04-27
最終更新日:2020-11-05
公開日:2020-09-16
識別子（ID）:ethyl ~{N}-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
4D6
4D6
表記:Vaborbactam
組成式:C12 H16 B N O5 S
SMILES:c2ccc(CC(NC1CCC(OB1O)CC(=O)O)=O)s2
InChi:InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
別名:{(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid
定義日:2015-03-03
最終更新日:2020-11-04
公開日:2015-04-01
識別子（ID）:{(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid
TUS
TUS
表記:(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
組成式:C23 H29 N O5
SMILES:C23(C4C(CC1(C5(C(CC1C4CCC2=CC(C=C3)=O)OC(C)=N5)C(CO)=O)C)O)C
InChi:InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1
定義日:2020-03-31
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
WFY
WFY
表記:4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
組成式:C15 H18 Cl F N4 O
SMILES:Clc1cc(C(=O)N)nc2c1c(C)cn2C(C)C3(CNCC3)F
InChi:InChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15-/m0/s1
定義日:2020-10-27
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
V4A
V4A
表記:Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]
組成式:C22 H16 N8 Pt
SMILES:c3cccc4c2n1c(cccc1)nn2[Pt+2]6(n34)n8c(c5ccccn56)n7c(cccc7)n8
InChi:InChI=1S/2C11H8N4.Pt/c2*1-3-7-12-9(5-1)11-14-13-10-6-2-4-8-15(10)11
定義日:2020-06-24
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:bis[3-(pyridin-2-yl-kappaN)[1,2,4]triazolo[4,3-a]pyridine-kappaN~2~]platinum(2+)
QOQ
QOQ
表記:5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
組成式:C18 H19 Cl F2 N6
SMILES:Cc1cc(CN2CCC[CH](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1
InChi:InChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1
定義日:2020-07-13
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
TJG
TJG
表記:7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
組成式:C21 H27 N3 O2
SMILES:c4c(C(NC1CCC(C(C)(O)C)CC1)=O)cc3ccc(C2CC2)nc3n4
InChi:InChI=1S/C21H27N3O2/c1-21(2,26)16-6-8-17(9-7-16)23-20(25)15-11-14-5-10-18(13-3-4-13)24-19(14)22-12-15/h5,10-13,16-17,26H,3-4,6-9H2,1-2H3,(H,23,25)/t16-,17-
定義日:2020-03-23
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
R4P
R4P
表記:1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid
組成式:C21 H17 N3 O2
SMILES:c1(cc(cc2c1n(C)nn2)c3ccc(cc3)c4c(cccc4)C)C(=O)O
InChi:InChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)
定義日:2020-01-30
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid

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