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SNZ
SNZ
表記:N-(3,4-dihydroxyphenyl)-N'-[2-(3,4-dihydroxyphenyl)ethyl]urea
組成式:C15 H16 N2 O5
SMILES:N(c1cc(c(O)cc1)O)C(=O)NCCc2ccc(c(c2)O)O
InChi:InChI=1S/C15H16N2O5/c18-11-3-1-9(7-13(11)20)5-6-16-15(22)17-10-2-4-12(19)14(21)8-10/h1-4,7-8,18-21H,5-6H2,(H2,16,17,22)
定義日:2019-09-19
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:N-(3,4-dihydroxyphenyl)-N'-[2-(3,4-dihydroxyphenyl)ethyl]urea
OQE
OQE
表記:[2-[2-oxidanylidene-2-(2-phenylethylamino)ethoxy]phenyl]phosphonic acid
組成式:C16 H18 N O5 P
SMILES:O[P](O)(=O)c1ccccc1OCC(=O)NCCc2ccccc2
InChi:InChI=1S/C16H18NO5P/c18-16(17-11-10-13-6-2-1-3-7-13)12-22-14-8-4-5-9-15(14)23(19,20)21/h1-9H,10-12H2,(H,17,18)(H2,19,20,21)
定義日:2020-03-27
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:[2-[2-oxidanylidene-2-(2-phenylethylamino)ethoxy]phenyl]phosphonic acid
Q25
Q25
表記:6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
組成式:C18 H20 Cl N3 O S
SMILES:CCCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
InChi:InChI=1S/C18H20ClN3OS/c1-2-3-4-5-6-17-21-14(11-24-17)10-22-12-20-16-8-7-13(19)9-15(16)18(22)23/h7-9,11-12H,2-6,10H2,1H3
定義日:2020-05-06
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:6-chloranyl-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
Q3J
Q3J
表記:12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one
組成式:C16 H20 B F2 N3 O
SMILES:CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F)(F)c2c1)C
InChi:InChI=1S/C16H20BF2N3O/c1-5-21(6-2)13-8-7-12-9-15-16(23)20(4)11(3)22(15)17(18,19)14(12)10-13/h7-10H,5-6H2,1-4H3
定義日:2019-09-13
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one
Q4E
Q4E
表記:3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one
組成式:C16 H16 Cl N3 O S
SMILES:CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
InChi:InChI=1S/C16H16ClN3OS/c1-16(2,3)15-19-11(8-22-15)7-20-9-18-13-5-4-10(17)6-12(13)14(20)21/h4-6,8-9H,7H2,1-3H3
定義日:2020-05-07
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one
Q4T
Q4T
表記:2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid
組成式:C26 H22 Cl F3 N2 O4
SMILES:OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[CH]4CCCNC4)c(Cl)cc3F
InChi:InChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1
定義日:2020-05-11
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid
Q4W
Q4W
表記:6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
組成式:C15 H16 Cl N3 O S
SMILES:CC(C)[CH]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2=O
InChi:InChI=1S/C15H16ClN3OS/c1-9(2)14-18-11(7-21-14)6-19-8-17-13-4-3-10(16)5-12(13)15(19)20/h3-5,7-9,14,18H,6H2,1-2H3/t14-/m0/s1
定義日:2020-05-12
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
QAE
QAE
表記:6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
組成式:C17 H18 Cl N3 O S
SMILES:CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
InChi:InChI=1S/C17H18ClN3OS/c1-2-3-4-5-16-20-13(10-23-16)9-21-11-19-15-7-6-12(18)8-14(15)17(21)22/h6-8,10-11H,2-5,9H2,1H3
定義日:2020-05-29
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:6-chloranyl-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
QDH
QDH
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
組成式:C20 H24 Cl F N4 O9 P2
SMILES:C[CH](Nc1cc(Cl)nc2n(ncc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c4ccccc4F
InChi:InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
定義日:2020-06-08
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
LN4
LN4
表記:1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea
組成式:C25 H21 F4 N7 O3 S
SMILES:CN(c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3
InChi:InChI=1S/C25H21F4N7O3S/c1-36(22-11-12-31-23(35-22)32-17-3-2-4-19(14-17)40(30,38)39)18-8-6-16(7-9-18)33-24(37)34-21-13-15(25(27,28)29)5-10-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37)
定義日:2019-03-05
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea
V7Y
V7Y
表記:2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C30 H24 N8 O2
SMILES:Cn1cc(cn1)C#Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3ncccn3nc4N)c5ccccc5
InChi:InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1
定義日:2020-07-13
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
V81
V81
表記:5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
組成式:C24 H22 F3 N7 O
SMILES:C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c4nc6n(cc4)nc(c6c5cn(C)nc5)N)F
InChi:InChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/t12-/m0/s1
定義日:2020-07-13
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
V87
V87
表記:N-(4-phenylbutyl)formamide
組成式:C11 H15 N O
SMILES:C(NCCCCc1ccccc1)=O
InChi:InChI=1S/C11H15NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,12,13)
定義日:2020-07-14
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:N-(4-phenylbutyl)formamide
VK7
VK7
表記:trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
組成式:C30 H26 F8 N2 O5 S
SMILES:c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N
InChi:InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1
定義日:2020-08-19
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
P7K
P7K
表記:(3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
組成式:C20 H16 O5
SMILES:COc1cccc2C(=O)c3c(ccc4C[C](C)(O)CC(=O)c34)C(=O)c12
InChi:InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1
定義日:2020-04-16
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:(3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
P7Q
P7Q
表記:(3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
組成式:C20 H16 O6
SMILES:COc1cccc2C(=O)c3c4C(=O)C[C](C)(O)Cc4cc(O)c3C(=O)c12
InChi:InChI=1S/C20H16O6/c1-20(25)7-9-6-11(21)16-17(14(9)12(22)8-20)18(23)10-4-3-5-13(26-2)15(10)19(16)24/h3-6,21,25H,7-8H2,1-2H3/t20-/m1/s1
定義日:2020-04-16
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:(3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
PJK
PJK
表記:(3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
組成式:C12 H11 Cl F3 N O2
SMILES:OC(=O)[CH]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F
InChi:InChI=1S/C12H11ClF3NO2/c13-10-2-1-8(5-9(10)12(14,15)16)17-4-3-7(6-17)11(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m0/s1
定義日:2020-04-22
最終更新日:2020-09-11
公開日:2020-09-16
識別子（ID）:(3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
DY9
DY9
表記:Fluostatin C
組成式:C18 H12 O6
SMILES:C[C]12O[CH]1[CH](O)c3c(cc(O)c4c5c(O)cccc5C(=O)c34)C2=O
InChi:InChI=1S/C18H12O6/c1-18-16(23)7-5-9(20)12-10-6(3-2-4-8(10)19)14(21)13(12)11(7)15(22)17(18)24-18/h2-5,15,17,19-20,22H,1H3/t15-,17+,18-/m1/s1
定義日:2019-09-18
最終更新日:2020-09-11
公開日:2020-09-16
106
106
表記:4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide
組成式:C14 H11 Br N4 O3 S
SMILES:N1C(/C(c2cc(ccc12)Br)=NNc3ccc(cc3)S(=O)(=O)N)=O
InChi:InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,18H,(H2,16,21,22)(H,17,19,20)
定義日:2000-10-03
最終更新日:2020-09-09
識別子（ID）:4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide
NKV
NKV
表記:N-(2-methylpropanoyl)adenosine
組成式:C14 H19 N5 O5
SMILES:C3(C(C(n2c1c(c(NC(C(C)C)=O)ncn1)nc2)OC3CO)O)O
InChi:InChI=1S/C14H19N5O5/c1-6(2)13(23)18-11-8-12(16-4-15-11)19(5-17-8)14-10(22)9(21)7(3-20)24-14/h4-7,9-10,14,20-22H,3H2,1-2H3,(H,15,16,18,23)/t7-,9-,10-,14-/m1/s1
定義日:2019-05-17
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:N-(2-methylpropanoyl)adenosine
FWX
FWX
表記:2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
組成式:C22 H29 N5 O2
SMILES:CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc3ccc(cc3)C(C)C
InChi:InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)
定義日:2020-06-29
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-4-carboxamide
GZ6
GZ6
表記:Guanidinium
組成式:C H6 N3
SMILES:C(N)(N)=[NH2+]
InChi:InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1
定義日:2020-07-29
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:diaminomethaniminium
QTH
QTH
表記:1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine
組成式:C22 H23 N2
SMILES:C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2
InChi:InChI=1S/C22H23N2/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24/h1-3,6-13,16-17H,4-5,14-15,18H2/q+1
定義日:2020-08-06
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridin-1-ium
QTK
QTK
表記:1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium
組成式:C16 H19 N2
SMILES:C1CCN(C1)c2cc[n+](Cc3ccccc3)cc2
InChi:InChI=1S/C16H19N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-3,6-9,12-13H,4-5,10-11,14H2/q+1
定義日:2020-08-07
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium
OOH
OOH
表記:3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione
組成式:C15 H14 O7
SMILES:CCCCC(=O)C1=C(O)C(=O)c2c(O)c(O)cc(O)c2C1=O
InChi:InChI=1S/C15H14O7/c1-2-3-4-6(16)10-13(20)9-7(17)5-8(18)12(19)11(9)15(22)14(10)21/h5,17-19,21H,2-4H2,1H3
定義日:2020-03-25
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione

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