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R8T
R8T
表記:(3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid
組成式:C12 H21 N O7
SMILES:CC(=O)N[CH]1[CH](O)C[CH](C[CH]1[CH](O)[CH](O)CO)C(O)=O
InChi:InChI=1S/C12H21NO7/c1-5(15)13-10-7(11(18)9(17)4-14)2-6(12(19)20)3-8(10)16/h6-11,14,16-18H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8+,9-,10+,11+/m1/s1
別名:isocarba-DANA
定義日:2020-09-18
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:(3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid
QA1
QA1
表記:Danazol
組成式:C22 H27 N O2
SMILES:C21C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)onc5)C)C
InChi:InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
別名:(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8 ]phenanthro[3,2-d][1,2]oxazol-1-ol
定義日:2019-10-08
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol
QC8
QC8
表記:(2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
組成式:C23 H23 F N2 O4
SMILES:CNC(=O)c1cc(cc2[CH]([CH](CF)Oc12)c3ccccc3)C(=O)NC4[CH]5COC[CH]45
InChi:InChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16-,17+,18-,19+,20+/m1/s1
定義日:2020-06-04
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:(2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
TFJ
TFJ
表記:(1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate
組成式:C32 H58 N2 O8
SMILES:N(C=O)([C@H]=CC(C(C(C)C(CCC(C(OC)CC(C(C)C)OC(=O)CCCN)C)OC(C1OCCC1)=O)OC)C)CC
InChi:InChI=1S/C32H58N2O8/c1-9-34(21-35)18-16-24(5)31(39-8)25(6)26(42-32(37)27-12-11-19-40-27)15-14-23(4)29(38-7)20-28(22(2)3)41-30(36)13-10-17-33/h16,18,21-29,31H,9-15,17,19-20,33H2,1-8H3/b18-16+/t23-,24+,25-,26+,27+,28-,29-,31+/m0/s1
定義日:2020-03-20
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:(1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate
ND5
ND5
表記:3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid
組成式:C10 H9 Br2 N O4
SMILES:OC(=O)CCON=Cc1cc(Br)cc(Br)c1O
InChi:InChI=1S/C10H9Br2NO4/c11-7-3-6(10(16)8(12)4-7)5-13-17-2-1-9(14)15/h3-5,16H,1-2H2,(H,14,15)/b13-5+
定義日:2019-11-22
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid
UOV
UOV
表記:N-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
組成式:C21 H24 N2 O2
SMILES:C1N(CCC2(C1)CCO2)C(=O)Nc4ccc(c3ccc(C)cc3)cc4
InChi:InChI=1S/C21H24N2O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)22-20(24)23-13-10-21(11-14-23)12-15-25-21/h2-9H,10-15H2,1H3,(H,22,24)
定義日:2020-05-26
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:N-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
V0Y
V0Y
表記:4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
組成式:C24 H23 F2 N5 O2
SMILES:N#Cc1c(cc(cc1)C=3N=C(N2CCC(N)CC2)N(C(C=3c4cc(F)c(OC)cc4)=O)C)F
InChi:InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
定義日:2020-06-11
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
VU7
VU7
表記:6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide
組成式:C24 H18 F2 N2 O2
SMILES:CONC(=O)c1c(C)c(nc2c1cc(cc2)F)c4ccc(c3c(cccc3)F)cc4
InChi:InChI=1S/C24H18F2N2O2/c1-14-22(24(29)28-30-2)19-13-17(25)11-12-21(19)27-23(14)16-9-7-15(8-10-16)18-5-3-4-6-20(18)26/h3-13H,1-2H3,(H,28,29)
定義日:2020-09-15
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide
OWW
OWW
表記:3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide
組成式:C28 H26 F3 N3 O4
SMILES:C[CH](C#Cc1cccc(c1)C(=O)NCC[CH](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O
InChi:InChI=1S/C28H26F3N3O4/c1-19(34(37)27(32)36)10-11-20-6-5-9-23(18-20)26(35)33-17-16-25(21-7-3-2-4-8-21)22-12-14-24(15-13-22)38-28(29,30)31/h2-9,12-15,18-19,25,37H,16-17H2,1H3,(H2,32,36)(H,33,35)/t19-,25+/m1/s1
定義日:2020-04-06
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide
E5O
E5O
表記:2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine
組成式:C11 H16 Br Cu N5 S
SMILES:CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C
InChi:InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4
定義日:2019-10-18
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine
EU9
EU9
表記:[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3R)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium
組成式:C21 H26 N7 O7 S
SMILES:N[CH](CC[S+](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O
InChi:InChI=1S/C21H25N7O7S/c22-12(21(31)32)5-6-36(7-11-3-1-2-4-13(11)28(33)34)8-14-16(29)17(30)20(35-14)27-10-26-15-18(23)24-9-25-19(15)27/h1-4,9-10,12,14,16-17,20,29-30H,5-8,22H2,(H2-,23,24,25,31,32)/p+1/t12-,14-,16-,17-,20-,36-/m1/s1
定義日:2020-01-24
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium
I6P
I6P
表記:INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
組成式:C6 H18 O24 P6
SMILES:O=P(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)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-
別名:MYO-INOSITOL HEXAKISPHOSPHATE
定義日:2010-03-31
最終更新日:2020-10-14
識別子（ID）:(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]
NLZ
NLZ
表記:2,4-bis(oxidanyl)benzamide
組成式:C7 H7 N O3
SMILES:NC(=O)c1ccc(O)cc1O
InChi:InChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11)
定義日:2019-12-06
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:2,4-bis(oxidanyl)benzamide
NMW
NMW
表記:[2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
組成式:C23 H22 N2 O5
SMILES:COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
InChi:InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3/t22-/m1/s1
定義日:2019-12-06
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:[2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
NN8
NN8
表記:[2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
組成式:C23 H22 N2 O5
SMILES:COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
InChi:InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3/t22-/m0/s1
定義日:2019-12-06
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:[2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
FKR
FKR
表記:4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
組成式:C18 H14 F N3 O4
SMILES:CNc1cc(F)cc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12
InChi:InChI=1S/C18H14FN3O4/c1-20-14-8-11(19)6-10-7-13(17(24)22-15(10)14)16(23)21-12-4-2-9(3-5-12)18(25)26/h2-8,20H,1H3,(H,21,23)(H,22,24)(H,25,26)
定義日:2020-05-29
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
FKU
FKU
表記:4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
組成式:C21 H22 F N5 O4
SMILES:CNc1cc(F)cc2c1NC(=O)C(=C2NCCCN)C(=O)Nc3ccc(cc3)C(O)=O
InChi:InChI=1S/C21H22FN5O4/c1-24-15-10-12(22)9-14-17(15)27-20(29)16(18(14)25-8-2-7-23)19(28)26-13-5-3-11(4-6-13)21(30)31/h3-6,9-10,24H,2,7-8,23H2,1H3,(H,26,28)(H,30,31)(H2,25,27,29)
定義日:2020-05-29
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
HL9
HL9
表記:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
組成式:C20 H29 N5 O2 S
SMILES:O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC3CCN(CC3)c4ccncc4
InChi:InChI=1S/C20H29N5O2S/c26-18(4-2-1-3-17-19-16(13-28-17)23-20(27)24-19)22-14-7-11-25(12-8-14)15-5-9-21-10-6-15/h5-6,9-10,14,16-17,19H,1-4,7-8,11-13H2,(H,22,26)(H2,23,24,27)/t16-,17-,19-/m0/s1
定義日:2019-10-04
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
S7V
S7V
表記:[(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol
組成式:C12 H17 N O2
SMILES:c1(ccccc1)CN2CCOC(CO)C2
InChi:InChI=1S/C12H17NO2/c14-10-12-9-13(6-7-15-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m1/s1
定義日:2020-03-05
最終更新日:2020-10-09
公開日:2020-04-15
識別子（ID）:[(2R)-4-benzylmorpholin-2-yl]methanol
MUE
MUE
表記:naphthalene-2-sulfonamide
組成式:C10 H9 N O2 S
SMILES:N[S](=O)(=O)c1ccc2ccccc2c1
InChi:InChI=1S/C10H9NO2S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)
定義日:2019-10-24
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:naphthalene-2-sulfonamide
N2K
N2K
表記:~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
組成式:C14 H21 F3 N2 O2 S
SMILES:CCN(CC)CCN[S](=O)(=O)Cc1ccc(cc1)C(F)(F)F
InChi:InChI=1S/C14H21F3N2O2S/c1-3-19(4-2)10-9-18-22(20,21)11-12-5-7-13(8-6-12)14(15,16)17/h5-8,18H,3-4,9-11H2,1-2H3
定義日:2019-11-08
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
7GD
7GD
表記:7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:C12 H11 N5
SMILES:c1c(cccc1)Cc2cc(nc3c2nnn3)N
InChi:InChI=1S/C12H11N5/c13-10-7-9(6-8-4-2-1-3-5-8)11-12(14-10)16-17-15-11/h1-5,7H,6H2,(H3,13,14,15,16,17)
定義日:2016-10-19
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OHZ
OHZ
表記:1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea
組成式:C16 H14 Cl F3 N2 O3
SMILES:OCCc1ccccc1NC(=O)Nc2cc(Cl)cc(OC(F)(F)F)c2
InChi:InChI=1S/C16H14ClF3N2O3/c17-11-7-12(9-13(8-11)25-16(18,19)20)21-15(24)22-14-4-2-1-3-10(14)5-6-23/h1-4,7-9,23H,5-6H2,(H2,21,22,24)
別名:1-[3-chloranyl-5-(trifluoromethyloxy)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
定義日:2020-03-13
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:1-[3-chloranyl-5-(trifluoromethyloxy)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
Q9M
Q9M
表記:2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
組成式:C23 H21 N7 O3 S2
SMILES:C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc(NC(=O)Cc4ccccc4)s5
InChi:InChI=1S/C23H21N7O3S2/c31-18(11-15-7-3-1-4-8-15)24-20-26-28-22(34-20)30-13-17(14-30)33-23-29-27-21(35-23)25-19(32)12-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,24,26,31)(H,25,27,32)
定義日:2019-10-08
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
QA4
QA4
表記:2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
組成式:C19 H25 N7 O3 S2
SMILES:N(C(CC1CC1)=O)c5nnc(OC4CCN(c2sc(nn2)NC(CC3CC3)=O)CC4)s5
InChi:InChI=1S/C19H25N7O3S2/c27-14(9-11-1-2-11)20-16-22-24-18(30-16)26-7-5-13(6-8-26)29-19-25-23-17(31-19)21-15(28)10-12-3-4-12/h11-13H,1-10H2,(H,20,22,27)(H,21,23,28)
定義日:2019-10-09
最終更新日:2020-10-09
公開日:2020-10-14
識別子（ID）:2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

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件を2025-07-09に公開中

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