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JEV
JEV
表記:N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide
組成式:C16 H21 N O2
SMILES:C(NC(CC)=O)CC3CCc2ccc1OCCc1c23
InChi:InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
別名:Ramelteon
定義日:2018-09-06
最終更新日:2021-03-01
公開日:2019-04-24
識別子（ID）:N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide
3O1
3O1
表記:tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate
組成式:C15 H24 N2 O5 S
SMILES:O=S(=O)(N)c1ccc(OCCCCNC(=O)OC(C)(C)C)cc1
InChi:InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-10-4-5-11-21-12-6-8-13(9-7-12)23(16,19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H2,16,19,20)
別名:tert-butyl 6-(4-sulfamoylphenoxy)hexylcarbamate
定義日:2014-09-26
最終更新日:2021-03-01
公開日:2015-04-15
識別子（ID）:tert-butyl [4-(4-sulfamoylphenoxy)butyl]carbamate
3O5
3O5
表記:4-(4-sulfamoyl-phenoxy)-butylammonium
組成式:C10 H16 N2 O3 S
SMILES:O=S(=O)(N)c1ccc(OCCCCN)cc1
InChi:InChI=1S/C10H16N2O3S/c11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14/h3-6H,1-2,7-8,11H2,(H2,12,13,14)
別名:4-(4-aminobutoxy)benzenesulfonamide
定義日:2014-09-26
最終更新日:2021-03-01
公開日:2015-04-15
識別子（ID）:4-(4-aminobutoxy)benzenesulfonamide
UTX
UTX
表記:2-cyano-3-((6-(((2-((2-cyanoethyl)(borocaptate-10B)sulfonio)acetyl)carbamoyl)oxy)hexyl)amino)quinoxaline 1,4-dioxide
組成式:C21 H29 B12 N6 O5 S
SMILES:ON1[CH](NCCCCCCOC(=O)NC(=O)C[SH](CCC#N)[B]2345[B]678[B]9%10%11[B]%12%13%14[B]69%15[B]%12%16%17[B]%13%18%19[B]%10%14%20[B]27%11[B]3%18%20[B]4%16%19[B]58%15%17)[CH](C#N)N(O)c%21ccccc1%21
InChi:InChI=1S/C21H29B12N6O5S/c34-10-7-13-45(15-19(40)37-21(41)44-12-6-2-1-5-11-36-20-18(14-35)38(42)16-8-3-4-9-17(16)39(20)43)33-28-23-22-24(23,28)26(22)27(22)25(22,23)29(23,28,33)31(25,27,33)32(26,27,33)30(24,26,28)33/h3-4,8-9,18,20,36,42-43,45H,1-2,5-7,11-13,15H2,(H,37,40,41)/t18-,20+/m1/s1
別名:UTX-97
定義日:2016-12-08
最終更新日:2021-03-01
公開日:2017-06-28
3QA
3QA
表記:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol
組成式:C17 H27 N5 O3 S
SMILES:OCCOCCSCCC3CN(Cc2cnc1c2ncnc1N)CC3O
InChi:InChI=1S/C17H27N5O3S/c18-17-16-15(20-11-21-17)13(7-19-16)9-22-8-12(14(24)10-22)1-5-26-6-4-25-3-2-23/h7,11-12,14,19,23-24H,1-6,8-10H2,(H2,18,20,21)/t12-,14-/m0/s1
別名:2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A
定義日:2014-10-06
最終更新日:2021-03-01
公開日:2015-11-25
識別子（ID）:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol
3QM
3QM
表記:[(2R)-2-nitrosopropyl]benzene
組成式:C9 H11 N O
SMILES:O=NC(Cc1ccccc1)C
InChi:InChI=1S/C9H11NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m1/s1
別名:2-nitroso-1-phenylpropane
定義日:2014-10-08
最終更新日:2021-03-01
公開日:2017-05-10
識別子（ID）:[(2R)-2-nitrosopropyl]benzene
UVP
UVP
表記:1-[(5E)-5,6-dideoxy-2-O-methyl-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-2,4-dihydroxypyrimidin-1-ium
組成式:C11 H16 N2 O8 P
SMILES:O=P(O)([C@H]=CC1OC(C(C1O)OC)[n+]2c(O)nc(O)cc2)O
InChi:InChI=1S/C11H15N2O8P/c1-20-9-8(15)6(3-5-22(17,18)19)21-10(9)13-4-2-7(14)12-11(13)16/h2-6,8-10,15H,1H3,(H3,12,14,16,17,18,19)/p+1/b5-3+/t6-,8-,9-,10-/m1/s1
別名:uridine vinyl phosphonate
定義日:2016-11-15
最終更新日:2021-03-01
公開日:2016-12-14
識別子（ID）:1-[(5E)-5,6-dideoxy-2-O-methyl-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-2,4-dihydroxypyrimidin-1-ium
UW5
UW5
表記:1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
組成式:C22 H23 N5 O2
SMILES:OC(Cn2c1ncnc(c1c(n2)c3ccc4c(c3)ccc(c4)OC5CC5)N)(C)C
InChi:InChI=1S/C22H23N5O2/c1-22(2,28)11-27-21-18(20(23)24-12-25-21)19(26-27)15-4-3-14-10-17(29-16-7-8-16)6-5-13(14)9-15/h3-6,9-10,12,16,28H,7-8,11H2,1-2H3,(H2,23,24,25)
別名:UW1553
定義日:2017-10-30
最終更新日:2021-03-01
公開日:2017-12-06
識別子（ID）:1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
3T5
3T5
表記:(11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
組成式:C22 H30 F O8 P
SMILES:O=P(O)(O)OCC(=O)C4(O)C3(C(C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)C3)CC4C)C
InChi:InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
別名:Dexamethasone 21-phosphate
定義日:2011-08-15
最終更新日:2021-03-01
識別子（ID）:(11alpha,16beta)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
6AC
6AC
表記:prop-2-enenitrile
組成式:C3 H3 N
SMILES:N#CC=C
InChi:InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
別名:Acrylonitrile
定義日:2013-07-16
最終更新日:2021-03-01
公開日:2013-07-24
識別子（ID）:prop-2-enenitrile
6AD
6AD
表記:2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
組成式:C11 H17 N5 O10 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
InChi:InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
別名:2-methylthio-adenosine-5'-diphosphate
定義日:2014-03-31
最終更新日:2021-03-01
公開日:2014-04-30
識別子（ID）:2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
6AM
6AM
表記:4,6-diamino-1,3,5-triazin-2-ol
組成式:C3 H5 N5 O
SMILES:Oc1nc(nc(n1)N)N
InChi:InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
別名:Ammeline
定義日:2013-07-22
最終更新日:2021-03-01
公開日:2014-01-22
識別子（ID）:4,6-diamino-1,3,5-triazin-2-ol
6AT
6AT
表記:2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
組成式:C11 H18 N5 O13 P3 S
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
InChi:InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
別名:2-methylthio-adenosine-5'-triphosphate
定義日:2014-04-01
最終更新日:2021-03-01
公開日:2014-04-30
識別子（ID）:2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
V1L
V1L
表記:piperidin-2-one
組成式:C5 H9 N O
SMILES:O=C1CCCCN1
InChi:InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
別名:valerolactam
定義日:2017-07-17
最終更新日:2021-03-01
公開日:2018-10-10
識別子（ID）:piperidin-2-one
V2A
V2A
表記:neoseptin 3
組成式:C29 H34 N2 O4
SMILES:C(c1ccccc1)CC(C(OC(C)(C)C)=O)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N
InChi:InChI=1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m0/s1
別名:tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate
定義日:2020-06-17
最終更新日:2021-03-01
公開日:2020-07-01
識別子（ID）:tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate
V2H
V2H
表記:(1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol
組成式:C28 H44 O2
SMILES:OC3C(=C)/C(=CC=C1/CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12)CC(O)C3
InChi:InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
別名:1-alpha-hydroxy-vitamin D2
定義日:2008-07-02
最終更新日:2021-03-01
識別子（ID）:(1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol
V47
V47
表記:9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine
組成式:C19 H19 N5 O6
SMILES:OC2C(CCC(=O)c1cccc(C(=O)O)c1)OC(C2O)n4cnc3c4ncnc3N
InChi:InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
別名:Aminofutalosine
定義日:2020-06-23
最終更新日:2021-03-01
公開日:2020-07-15
識別子（ID）:9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine
6EU
6EU
表記:resiniferatoxin
組成式:C37 H40 O9
SMILES:COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)C(=C)C)O
InChi:InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
別名:RTX
定義日:2016-03-23
最終更新日:2021-03-01
公開日:2016-05-25
識別子（ID）:[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
6F0
6F0
表記:2-azanyl-6-fluoranyl-benzoic acid
組成式:C7 H6 F N O2
SMILES:O=C(O)c1c(F)cccc1N
InChi:InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
別名:6-fluoroanthranilate
定義日:2014-02-06
最終更新日:2021-03-01
公開日:2014-04-23
識別子（ID）:2-amino-6-fluorobenzoic acid
6FE
6FE
表記:4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline
組成式:C24 H28 N2 O
SMILES:COc1ccc(cc1)[C](=[C]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C
InChi:InChI=1S/C24H28N2O/c1-25(2)21-12-6-18(7-13-21)24(20-10-16-23(27-5)17-11-20)19-8-14-22(15-9-19)26(3)4/h6-17,21H,1-5H3/b24-18-/t21-/m0/s1
別名:MALACHITE GREEN DERIVATIVE MG-2P
定義日:2015-07-27
最終更新日:2021-03-01
公開日:2016-02-03
識別子（ID）:4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline
6GO
6GO
表記:6-O-methylguanine
組成式:C6 H7 N5 O
SMILES:n1c(OC)c2c(nc1N)ncn2
InChi:InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
別名:6-methoxy-7H-purin-2-amine
定義日:2008-12-30
最終更新日:2021-03-01
識別子（ID）:6-methoxy-7H-purin-2-amine
6GU
6GU
表記:6-chloroguanine
組成式:C5 H4 Cl N5
SMILES:Clc2nc(nc1c2ncn1)N
InChi:InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
別名:6-chloro-9H-purin-2-amine
定義日:2008-08-26
最終更新日:2021-03-01
識別子（ID）:6-chloro-9H-purin-2-amine
V6D
V6D
表記:(3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
組成式:C30 H43 N3 O4 S
SMILES:C1(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1)C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C)C
InChi:InChI=1S/C30H43N3O4S/c1-21(14-15-33(5)6)10-11-23(3)17-27-19-28-32-26(20-38-28)13-12-25(31)18-30(35)36-24(4)16-22(2)8-7-9-29(34)37-27/h7-11,14,17,20,24-25,27H,12-13,15-16,18-19,31H2,1-6H3/b9-7-,11-10+,21-14+,22-8+,23-17+/t24-,25+,27+/m0/s1
別名:des-methyl Pateamine A
定義日:2020-07-07
最終更新日:2021-03-01
公開日:2021-01-06
識別子（ID）:(3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
6GY
6GY
表記:5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
組成式:C29 H39 Cl N7 O2 P
SMILES:c1(cnc(nc1Nc2c(P(C)(=O)C)cccc2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
InChi:InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
別名:Brigatinib
定義日:2016-04-07
最終更新日:2021-03-01
公開日:2016-05-25
識別子（ID）:5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
6HS
6HS
表記:(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
組成式:C19 H36 N4 O8
SMILES:O(C2C(O)C(OC1OC(=CCC1N)CO)C(N)CC2N)C3OCC(O)(C(NC)C3O)C
InChi:InChI=1S/C19H36N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,9-18,23-27H,4-7,20-22H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
別名:6'-hydroxysisomicin
定義日:2012-09-03
最終更新日:2021-03-01
公開日:2013-04-03
識別子（ID）:(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside

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件を2025-07-09に公開中

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