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SVI
SVI
表記:(4S)-[1,2,4]triazolo[4,3-a]pyrazine
組成式:C5 H4 N4
SMILES:c1cncc2nncn12
InChi:InChI=1S/C5H4N4/c1-2-9-4-7-8-5(9)3-6-1/h1-4H
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(4S)-[1,2,4]triazolo[4,3-a]pyrazine
TJA
TJA
表記:(4S)-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
組成式:C6 H10 N4
SMILES:Cc1nnc2CNCCn12
InChi:InChI=1S/C6H10N4/c1-5-8-9-6-4-7-2-3-10(5)6/h7H,2-4H2,1H3
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(4S)-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
TJX
TJX
表記:1-[(4S)-imidazo[1,2-a]pyridin-7-yl]methanamine
組成式:C8 H9 N3
SMILES:NCc1cc2nccn2cc1
InChi:InChI=1S/C8H9N3/c9-6-7-1-3-11-4-2-10-8(11)5-7/h1-5H,6,9H2
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-[(4S)-imidazo[1,2-a]pyridin-7-yl]methanamine
K7L
K7L
表記:(4S)-imidazo[1,2-a]pyrimidine-5,7-diol
組成式:C6 H5 N3 O2
SMILES:Oc1nc2nccn2c(O)c1
InChi:InChI=1S/C6H5N3O2/c10-4-3-5(11)9-2-1-7-6(9)8-4/h1-3,11H,(H,7,8,10)
定義日:2023-08-10
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(4S)-imidazo[1,2-a]pyrimidine-5,7-diol
W5W
W5W
表記:(1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
組成式:C18 H20 O7
SMILES:CO[C]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c(C)c3O[CH]12)C
InChi:InChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1
定義日:2023-05-03
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(1~{S},2~{S},11~{a}~{S})-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11~{a}-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
XKE
XKE
表記:(1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol
組成式:C32 H40 N4 O
SMILES:C=C(c1ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2)=C1c1ccccc1
InChi:InChI=1S/C32H40N4O/c1-24(25-15-10-7-11-16-25)32-22-21-29(37)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30-33-35-36-34-30/h7-8,10-13,15-18,28-29,37H,1-6,9,14,19-23H2,(H,33,34,35,36)/t28-,29+,32-/m0/s1
定義日:2022-11-23
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(1R,3aR,6aR)-4-phenyl-3a-(1-phenylethenyl)-5-[9-(1H-tetrazol-5-yl)nonyl]-1,2,3,3a,6,6a-hexahydropentalen-1-ol (non-preferred name)
W9X
W9X
表記:[6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl)methanone
組成式:C23 H25 N7 O2
SMILES:Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C3)c5nc(C)c(C)nc25
InChi:InChI=1S/C23H25N7O2/c1-12-5-6-17(31)13(2)20(12)30-21(24)18(19-22(30)27-15(4)14(3)26-19)23(32)28-9-10-29-16(11-28)7-8-25-29/h5-8,31H,9-11,24H2,1-4H3
定義日:2023-09-29
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:[6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl)methanone
XUZ
XUZ
表記:N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide
組成式:C29 H14 Cl F5 N6 O2
SMILES:FC(F)(F)c1cc(cc(F)c1)C(=O)Nc1cc(cc2C(=O)NC(c3cc(F)ccc3Cl)c21)c1ccc2ncnn2c1C#N
InChi:InChI=1S/C29H14ClF5N6O2/c30-21-3-1-16(31)10-19(21)26-25-20(28(43)40-26)7-13(18-2-4-24-37-12-38-41(24)23(18)11-36)8-22(25)39-27(42)14-5-15(29(33,34)35)9-17(32)6-14/h1-10,12,26H,(H,39,42)(H,40,43)/t26-/m0/s1
別名:RLY-2608
定義日:2023-11-13
最終更新日:2023-11-17
公開日:2023-11-22
識別子（ID）:N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide
X3I
X3I
表記:(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)
組成式:C28 H43 F O2
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCC#C
InChi:InChI=1S/C28H43FO2/c1-5-16-31-22-12-14-27(3)20(17-22)7-9-23-25-11-10-24(19(2)6-8-21(30)18-29)28(25,4)15-13-26(23)27/h1,19-20,22-26H,6-18H2,2-4H3/t19-,20-,22-,23+,24-,25+,26+,27+,28-/m1/s1
定義日:2022-10-26
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)
NM0
NM0
表記:2-(3-chlorophenyl)-N-[(4R)-imidazo[1,2-a]pyridin-3-yl]acetamide
組成式:C15 H12 Cl N3 O
SMILES:Clc1cccc(c1)CC(=O)Nc1cnc2ccccn12
InChi:InChI=1S/C15H12ClN3O/c16-12-5-3-4-11(8-12)9-15(20)18-14-10-17-13-6-1-2-7-19(13)14/h1-8,10H,9H2,(H,18,20)
定義日:2023-08-16
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:2-(3-chlorophenyl)-N-[(4R)-imidazo[1,2-a]pyridin-3-yl]acetamide
NRX
NRX
表記:2-(3-chlorophenyl)-N-[(4S)-imidazo[1,5-a]pyridin-1-yl]acetamide
組成式:C15 H12 Cl N3 O
SMILES:Clc1cccc(c1)CC(=O)Nc1ncn2ccccc12
InChi:InChI=1S/C15H12ClN3O/c16-12-5-3-4-11(8-12)9-14(20)18-15-13-6-1-2-7-19(13)10-17-15/h1-8,10H,9H2,(H,18,20)
定義日:2023-08-16
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:2-(3-chlorophenyl)-N-[(4S)-imidazo[1,5-a]pyridin-1-yl]acetamide
OGV
OGV
表記:2-(3-chlorophenyl)-N-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetamide
組成式:C14 H11 Cl N4 O
SMILES:Clc1cccc(c1)CC(=O)Nc1nnc2ccccn21
InChi:InChI=1S/C14H11ClN4O/c15-11-5-3-4-10(8-11)9-13(20)16-14-18-17-12-6-1-2-7-19(12)14/h1-8H,9H2,(H,16,18,20)
定義日:2023-08-17
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:2-(3-chlorophenyl)-N-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetamide
OPU
OPU
表記:(4R)-6-chloro-N-[(4S)-7-methyl[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C17 H15 Cl N4 O2
SMILES:Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21
InChi:InChI=1S/C17H15ClN4O2/c1-10-4-6-22-9-19-21-16(22)15(10)20-17(23)12-5-7-24-14-3-2-11(18)8-13(12)14/h2-4,6,8-9,12H,5,7H2,1H3,(H,20,23)/t12-/m1/s1
定義日:2023-08-17
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4R)-6-chloro-N-[(4S)-7-methyl[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
QXI
QXI
表記:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(4R,8S)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C27 H25 Cl N6 O3
SMILES:CC1c2nncn2CCN1C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C27H25ClN6O3/c1-17-25-32-30-16-33(25)9-10-34(17)24(35)13-27(8-11-37-23-7-6-19(28)12-21(23)27)26(36)31-22-15-29-14-18-4-2-3-5-20(18)22/h2-7,12,14-17H,8-11,13H2,1H3,(H,31,36)/t17-,27-/m0/s1
定義日:2023-08-21
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(4R,8S)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
KPN
KPN
表記:N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine
組成式:C16 H18 N4 O3
SMILES:O=C(O)CN(C(=O)Cc2cnc(c1ncccc1)cc2)CCN
InChi:InChI=1S/C16H18N4O3/c17-6-8-20(11-16(22)23)15(21)9-12-4-5-14(19-10-12)13-3-1-2-7-18-13/h1-5,7,10H,6,8-9,11,17H2,(H,22,23)
定義日:2010-04-20
最終更新日:2023-11-03
識別子（ID）:N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine
JQ0
JQ0
表記:methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
組成式:C15 H24 N2 O3
SMILES:COC(=O)CN1[CH](CC(C)C)C=C[CH]2CCN[CH]2C1=O
InChi:InChI=1S/C15H24N2O3/c1-10(2)8-12-5-4-11-6-7-16-14(11)15(19)17(12)9-13(18)20-3/h4-5,10-12,14,16H,6-9H2,1-3H3/t11-,12-,14-/m0/s1
定義日:2023-08-08
最終更新日:2023-11-03
公開日:2023-08-16
識別子（ID）:methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
7MD
7MD
表記:5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine
組成式:C17 H27 N8 O9 P
SMILES:O=C(O)CC(N)C(=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/t8-,9+,12+,13+,17+,35+/m0/s1
定義日:2011-09-11
最終更新日:2023-11-03
識別子（ID）:5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine
SVA
SVA
表記:SERINE VANADATE
組成式:C3 H7 N O7 V
SMILES:[O-][V]([O-])([O-])(O)OCC(N)C(=O)O
InChi:InChI=1S/C3H6NO3.H2O.3O.V/c4-2(1-5)3(6)7
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:For multi-component charged structures, a total zero charge is required!
TLX
TLX
表記:N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE
組成式:C13 H27 N3
SMILES:N21CCCC1N(CCC2)CC(N)CC(C)C
InChi:InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:(2S)-1-[(8aR)-hexahydropyrrolo[1,2-a]pyrimidin-1(2H)-yl]-4-methylpentan-2-amine
ODA
ODA
表記:9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPINE-1-CARBOXYLIC ACID
組成式:C10 H15 N3 O4
SMILES:O=C(O)C2N1C(=O)C(N)CCC(=O)N1CCC2
InChi:InChI=1S/C10H15N3O4/c11-6-3-4-8(14)12-5-1-2-7(10(16)17)13(12)9(6)15/h6-7H,1-5,11H2,(H,16,17)/t6-,7-/m0/s1
定義日:1999-10-14
最終更新日:2023-11-03
識別子（ID）:(1S,9S)-9-amino-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid
WG0
WG0
表記:[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid
組成式:C19 H17 Cl N4 O2 S
SMILES:O=C(O)CC1N=C(c2ccc(Cl)cc2)c2c(C)c(C)sc2n2c(C)nnc21
InChi:InChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m0/s1
定義日:2022-09-07
最終更新日:2023-11-03
公開日:2023-10-04
識別子（ID）:[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid
OCW
OCW
表記:Tetracenomycin X
組成式:C24 H22 O11
SMILES:COC(=O)c1c(C)c2c(O)c3C(=O)[C]4(OC)C(=O)C=C(OC)[CH](O)[C]4(O)C(=O)c3cc2cc1OC
InChi:InChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1
別名:methyl (6aR,7S,10aR)-3,8,10a-trimethoxy-1-methyl-6a,7,12-tris(oxidanyl)-6,10,11-tris(oxidanylidene)-7H-tetracene-2-carboxylate
定義日:2020-02-27
最終更新日:2023-10-31
公開日:2020-07-01
識別子（ID）:methyl (6~{a}~{R},7~{S},10~{a}~{R})-3,8,10~{a}-trimethoxy-1-methyl-6~{a},7,12-tris(oxidanyl)-6,10,11-tris(oxidanylidene)-7~{H}-tetracene-2-carboxylate
YHL
YHL
表記:tetrabenazine
組成式:C19 H27 N O3
SMILES:CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O
InChi:InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1
別名:(3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
定義日:2023-06-17
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
WSR
WSR
表記:(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
組成式:C25 H41 F O5 S
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(=O)(=O)O
InChi:InChI=1S/C25H41FO5S/c1-16(4-6-18(27)15-26)21-8-9-22-20-7-5-17-14-19(31-32(28,29)30)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-17,19-23H,4-15H2,1-3H3,(H,28,29,30)/t16-,17-,19-,20+,21-,22+,23+,24+,25-/m1/s1
定義日:2022-10-17
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
WU5
WU5
表記:(5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)
組成式:C25 H41 F O2
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChi:InChI=1S/C25H41FO2/c1-16(4-6-19(28)15-26)21-8-9-22-20-7-5-17-14-18(27)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-18,20-23,27H,4-15H2,1-3H3/t16-,17-,18-,20+,21-,22+,23+,24+,25-/m1/s1
定義日:2022-10-19
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:(5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)

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件を2024-09-18に公開中

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