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9M0
9M0
表記:3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
組成式:C22 H13 F N2 O4 S
SMILES:c56c(C(c1c(c(nc1c2sccn2)Cc4cc3OCOc3cc4)O5)=O)c(F)ccc6
InChi:InChI=1S/C22H13FN2O4S/c23-12-2-1-3-15-17(12)20(26)18-19(22-24-6-7-30-22)25-13(21(18)29-15)8-11-4-5-14-16(9-11)28-10-27-14/h1-7,9,25H,8,10H2
定義日:2018-05-31
最終更新日:2018-09-14
公開日:2018-09-19
識別子（ID）:3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
9T9
9T9
表記:3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
組成式:C29 H28 F N5 O4 S
SMILES:c1c(c7c(cc1NCCN2CCN(CC2)C)Oc3c(c(nc3Cc5cc4OCOc4cc5)c6nccs6)C7=O)F
InChi:InChI=1S/C29H28FN5O4S/c1-34-7-9-35(10-8-34)6-4-31-18-14-19(30)24-23(15-18)39-28-20(12-17-2-3-21-22(13-17)38-16-37-21)33-26(25(28)27(24)36)29-32-5-11-40-29/h2-3,5,11,13-15,31,33H,4,6-10,12,16H2,1H3
定義日:2018-07-26
最終更新日:2018-09-14
公開日:2018-09-19
識別子（ID）:3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
BUH
BUH
表記:~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide
組成式:C19 H15 Cl F7 N5 O2
SMILES:C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F
InChi:InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
定義日:2017-10-13
最終更新日:2018-09-14
公開日:2018-09-19
識別子（ID）:~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide
CGY
CGY
表記:(1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
組成式:C10 H17 N4 O8 P
SMILES:c1(cc(c(N)nc1N)N(O)O)C2OC(C(C2)O)COP(=O)(O)O
InChi:InChI=1S/C10H17N4O8P/c11-9-4(1-5(14(16)17)10(12)13-9)7-2-6(15)8(22-7)3-21-23(18,19)20/h1,6-8,15-17H,2-3H2,(H4,11,12,13)(H2,18,19,20)/t6-,7+,8+/m0/s1
定義日:2017-09-22
最終更新日:2018-09-14
公開日:2018-09-19
識別子（ID）:(1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
CJ1
CJ1
表記:7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
組成式:C11 H14 N3 O8 P
SMILES:c3(nc2n(C1CC(C(COP(O)(=O)O)O1)O)ccc2c(n3)O)O
InChi:InChI=1S/C11H14N3O8P/c15-6-3-8(22-7(6)4-21-23(18,19)20)14-2-1-5-9(14)12-11(17)13-10(5)16/h1-2,6-8,15H,3-4H2,(H2,18,19,20)(H2,12,13,16,17)/t6-,7+,8+/m0/s1
定義日:2017-09-22
最終更新日:2018-09-14
公開日:2018-09-19
識別子（ID）:7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
CJ8
CJ8
表記:(2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide
組成式:C10 H20 N2 O4
SMILES:CCCNC(=O)[CH](O)[CH](O)C(=O)NCCC
InChi:InChI=1S/C10H20N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h7-8,13-14H,3-6H2,1-2H3,(H,11,15)(H,12,16)/t7-,8-/m1/s1
定義日:2017-11-28
最終更新日:2018-09-14
公開日:2018-09-19
識別子（ID）:(2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide
E01
E01
表記:(1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine
組成式:C15 H25 N
SMILES:C1(CCC2(CC1)C3CC4CC2CC(C3)C4)N
InChi:InChI=1S/C15H25N/c16-14-1-3-15(4-2-14)12-6-10-5-11(8-12)9-13(15)7-10/h10-14H,1-9,16H2/t10-,11+,12-,13+,14-,15-
定義日:2017-11-20
最終更新日:2018-09-14
公開日:2018-09-19
識別子（ID）:(1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine
S0L
S0L
表記:4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
組成式:C23 H21 N7 O
SMILES:N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4)n5cnc(c5)C6CC6
InChi:InChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)
定義日:2018-07-13
最終更新日:2018-09-14
公開日:2018-09-19
識別子（ID）:4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
S77
S77
表記:2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
組成式:C18 H19 F N6
SMILES:Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4
InChi:InChI=1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3
定義日:2018-04-16
最終更新日:2018-09-14
公開日:2018-09-19
識別子（ID）:2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
NOS
NOS
表記:INOSINE
組成式:C10 H12 N4 O5
SMILES:OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
InChi:InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
定義日:1999-07-08
最終更新日:2018-09-13
識別子（ID）:9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-purin-6-one
G9K
G9K
表記:[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
組成式:C21 H15 N3 O4
SMILES:COc2c1c(OC=CO1)cc(c2)C(c3cnc(n3)c5c4c(cccc4)nc5)=O
InChi:InChI=1S/C21H15N3O4/c1-26-17-8-12(9-18-20(17)28-7-6-27-18)19(25)16-11-23-21(24-16)14-10-22-15-5-3-2-4-13(14)15/h2-11,22H,1H3,(H,23,24)
定義日:2018-04-27
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
FYH
FYH
表記:3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide
組成式:C19 H19 F3 N2 O3
SMILES:FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
InChi:InChI=1S/C19H19F3N2O3/c20-19(21,22)27-17-6-4-16(5-7-17)23-18(25)15-3-1-2-14(12-15)13-24-8-10-26-11-9-24/h1-7,12H,8-11,13H2,(H,23,25)
定義日:2018-08-17
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide
EZE
EZE
表記:trans-oxyresveratrol
組成式:C14 H12 O4
SMILES:Oc1ccc(C=Cc2cc(O)cc(O)c2)c(O)c1
InChi:InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+
定義日:2018-05-10
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]benzene-1,3-diol
EZH
EZH
表記:cis-oxyresveratrol
組成式:C14 H12 O4
SMILES:Oc1ccc(C=Cc2cc(O)cc(O)c2)c(O)c1
InChi:InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1-
定義日:2018-05-10
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:4-[(~{Z})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]benzene-1,3-diol
EM9
EM9
表記:N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
組成式:C34 H54 Cl N O3
SMILES:C(CCCCCCCCCC(N(CCCC)C)=O)C1C3C(c2c(C1)cc(cc2)O)CCC4(C(O)C(Cl)CC34)C
InChi:InChI=1S/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h16-17,22,24,28-30,32-33,37,39H,4-15,18-21,23H2,1-3H3/t24-,28-,29+,30-,32-,33+,34+/m1/s1
定義日:2018-06-21
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
EPW
EPW
表記:Cystargolide B- bound form
組成式:C17 H30 N2 O7
SMILES:CC(C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(C)C)C(O)=O
InChi:InChI=1S/C17H30N2O7/c1-7(2)10(16(23)24)13(20)15(22)18-11(8(3)4)14(21)19-12(9(5)6)17(25)26/h7-13,20H,1-6H3,(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t10-,11-,12-,13+/m0/s1
定義日:2018-04-06
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid
EQE
EQE
表記:(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid
組成式:C24 H36 N2 O7
SMILES:CC(C)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(=O)N[CH](C(C)C)C(=O)OCc1ccccc1
InChi:InChI=1S/C24H36N2O7/c1-13(2)17(23(30)31)20(27)22(29)25-18(14(3)4)21(28)26-19(15(5)6)24(32)33-12-16-10-8-7-9-11-16/h7-11,13-15,17-20,27H,12H2,1-6H3,(H,25,29)(H,26,28)(H,30,31)/t17-,18-,19-,20+/m0/s1
定義日:2018-04-09
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid
K7V
K7V
表記: neo-Inositol pentakisphosphate
組成式:C6 H17 O21 P5
SMILES:O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6-
定義日:2018-01-31
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:[(1~{S},2~{R},4~{S},5~{R})-3-oxidanyl-2,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate
KGN
KGN
表記:D-chiro inositol hexakisphosphate
組成式:C6 H18 O24 P6
SMILES:O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6+/m0/s1
定義日:2018-01-30
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
HRY
HRY
表記:5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one
組成式:C29 H34 Cl N7 O
SMILES:n3c2ccc(C=1C=CC(=O)N(C=1)C)cc2c(nc3N4CCN(CC4)CCN(C)C)NCc5cc(Cl)ccc5
InChi:InChI=1S/C29H34ClN7O/c1-34(2)11-12-36-13-15-37(16-14-36)29-32-26-9-7-22(23-8-10-27(38)35(3)20-23)18-25(26)28(33-29)31-19-21-5-4-6-24(30)17-21/h4-10,17-18,20H,11-16,19H2,1-3H3,(H,31,32,33)
定義日:2018-07-19
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one
N7G
N7G
表記:(2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide
組成式:C15 H30 N2 O4
SMILES:CC(C)(C)C(O)C(NCCC(NCCCCCOC)=O)=O
InChi:InChI=1S/C15H30N2O4/c1-15(2,3)13(19)14(20)17-10-8-12(18)16-9-6-5-7-11-21-4/h13,19H,5-11H2,1-4H3,(H,16,18)(H,17,20)/t13-/m0/s1
定義日:2017-09-06
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:(2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide
BWA
BWA
表記:N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea
組成式:C22 H18 N4 O3
SMILES:c1(ccc(cc1)CN3C(=O)c2ccccc2C3=O)NC(=O)NCc4cnccc4
InChi:InChI=1S/C22H18N4O3/c27-20-18-5-1-2-6-19(18)21(28)26(20)14-15-7-9-17(10-8-15)25-22(29)24-13-16-4-3-11-23-12-16/h1-12H,13-14H2,(H2,24,25,29)
定義日:2017-08-29
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea
BWS
BWS
表記:L-gamma-glutamyl-L-alanylglycine
組成式:C10 H17 N3 O6
SMILES:NC(CCC(=O)NC(C(NCC(=O)O)=O)C)C(=O)O
InChi:InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
定義日:2017-08-31
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:L-gamma-glutamyl-L-alanylglycine
BXJ
BXJ
表記:N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide
組成式:C34 H37 N7 O4
SMILES:C1(=NC(C=NC1=O)c4c(c(NC(c3ccc(N2CCCCC2)cc3)=O)ccc4)C)Nc6ccc(C(N5CCOCC5)=O)c(c6)N
InChi:InChI=1S/C34H37N7O4/c1-22-26(6-5-7-29(22)39-32(42)23-8-11-25(12-9-23)40-14-3-2-4-15-40)30-21-36-33(43)31(38-30)37-24-10-13-27(28(35)20-24)34(44)41-16-18-45-19-17-41/h5-13,20-21,30H,2-4,14-19,35H2,1H3,(H,37,38)(H,39,42)
定義日:2017-09-01
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide
BXM
BXM
表記:4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
組成式:C34 H37 N5 O4
SMILES:c4(C=3C=C(Nc1ccc(cn1)C(=O)N2CCOCC2)C(=O)N(C=3)C)cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C
InChi:InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-12-26(13-10-23)34(2,3)4)25-19-29(33(42)38(5)21-25)36-30-14-11-24(20-35-30)32(41)39-15-17-43-18-16-39/h6-14,19-21H,15-18H2,1-5H3,(H,35,36)(H,37,40)
定義日:2017-09-01
最終更新日:2018-09-07
公開日:2018-09-12
識別子（ID）:4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide

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件を2024-10-30に公開中

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