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RV2
RV2
表記:5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid
組成式:C19 H13 Cl N2 O5
SMILES:OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3
InChi:InChI=1S/C19H13ClN2O5/c20-13-4-5-16(15(9-13)19(25)26)22-18(24)17(23)21-14-3-1-2-11(8-14)12-6-7-27-10-12/h1-10H,(H,21,23)(H,22,24)(H,25,26)
別名:5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid
定義日:2020-10-21
最終更新日:2021-02-12
公開日:2021-02-17
識別子（ID）:5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid
FZ0
FZ0
表記:2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide
組成式:C9 H9 F3 N2 O2
SMILES:NCC(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C9H9F3N2O2/c10-9(11,12)16-7-3-1-2-6(4-7)14-8(15)5-13/h1-4H,5,13H2,(H,14,15)
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-azanyl-~{N}-[3-(trifluoromethyloxy)phenyl]ethanamide
BWG
BWG
表記:N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannopyranosylamine
組成式:C11 H16 N2 O6 S
SMILES:O1C(CO)C(O)C(O)C(O)C1Nc2ncc(s2)C(O)C
InChi:InChI=1S/C11H18N2O6S/c1-4(15)6-2-12-11(20-6)13-10-9(18)8(17)7(16)5(3-14)19-10/h2,4-5,7-10,14-18H,3H2,1H3,(H,12,13)/t4-,5-,7-,8+,9+,10+/m1/s1
別名:N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannosylamine
定義日:2013-01-28
最終更新日:2020-07-17
公開日:2013-07-10
識別子（ID）:N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannopyranosylamine
MCH
MCH
表記:trichloromethane
組成式:C H Cl3
SMILES:ClC(Cl)Cl
InChi:InChI=1S/CHCl3/c2-1(3)4/h1H
別名:Chloroform CHCl3
定義日:2009-02-16
最終更新日:2020-06-17
識別子（ID）:trichloromethane
RDC
RDC
表記:RADICICOL
組成式:C18 H17 Cl O6
SMILES:O=C2C=CC=CC3OC3CC(OC(=O)c1c(O)cc(O)c(Cl)c1C2)C
InChi:InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
別名:MONORDEN
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:(1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione
DCE
DCE
表記:1,2-DICHLOROETHANE
組成式:C2 H4 Cl2
SMILES:ClCCCl
InChi:InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
別名:ETHYLENE DICHLORIDE
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:1,2-dichloroethane
FER
FER
表記:3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID
組成式:C10 H10 O4
SMILES:O=C(O)C=Cc1cc(OC)c(O)cc1
InChi:InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
別名:FERULIC ACID
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
6MK
6MK
表記:(2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-oxo-but-2-enoic acid
組成式:C17 H15 N3 O4
SMILES:O=C(c1c(ccnc1)Cc2ccccc2)NNC(=O)C=CC(=O)O
InChi:InChI=1S/C17H15N3O4/c21-15(6-7-16(22)23)19-20-17(24)14-11-18-9-8-13(14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,21)(H,20,24)(H,22,23)/b7-6+
別名:SHF-3
定義日:2014-04-09
最終更新日:2020-06-17
公開日:2014-10-01
識別子（ID）:(2E)-4-{2-[(4-benzylpyridin-3-yl)carbonyl]hydrazinyl}-4-oxobut-2-enoic acid
6ZV
6ZV
表記:N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine
組成式:C27 H32 F2 N8
SMILES:C(C)N1CCN(CC1)Cc5ccc(Nc2nc(c(F)cn2)c4cc3c(nc(C)n3C(C)C)c(c4)F)nc5
InChi:InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
別名:Abemaciclib
定義日:2016-08-03
最終更新日:2020-06-17
公開日:2016-08-23
識別子（ID）:N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine
6ZZ
6ZZ
表記:7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
組成式:C23 H30 N8 O
SMILES:c1(nc2c(cn1)cc(C(N(C)C)=O)n2C3CCCC3)Nc4ncc(cc4)N5CCNCC5
InChi:InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
別名:Ribociclib
定義日:2016-08-03
最終更新日:2020-06-17
公開日:2016-08-23
識別子（ID）:7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
8GC
8GC
表記:3-carbamoyl-1-methylpyridin-1-ium
組成式:C7 H9 N2 O
SMILES:C(N)(=O)c1ccc[n+](C)c1
InChi:InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
別名:1-methylnicotinamide
定義日:2017-07-03
最終更新日:2020-06-17
公開日:2017-08-02
識別子（ID）:3-carbamoyl-1-methylpyridin-1-ium
E3U
E3U
表記:(6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one
組成式:C16 H12 O6
SMILES:Oc1ccc2c(OC[C]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O
InChi:InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m0/s1
定義日:2019-10-04
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:(6~{a}~{R})-3,4,6~{a},10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one
8PY
8PY
表記:[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C28 H25 N6 O8 P
SMILES:CC(=O)N(c1cc2ccc3cccc4ccc(c1)c2c34)c5nc6C(=O)NC(=Nc6n5[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N
InChi:InChI=1S/C28H25N6O8P/c1-13(35)33(18-9-16-7-5-14-3-2-4-15-6-8-17(10-18)23(16)22(14)15)28-30-24-25(31-27(29)32-26(24)37)34(28)21-11-19(36)20(42-21)12-41-43(38,39)40/h2-10,19-21,36H,11-12H2,1H3,(H2,38,39,40)(H3,29,31,32,37)/t19-,20+,21+/m0/s1
定義日:2016-04-22
最終更新日:2019-05-07
公開日:2016-06-01
識別子（ID）:[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
6SL
6SL
表記:2-pyridin-3-yl-1~{H}-benzimidazole
組成式:C12 H9 N3
SMILES:[nH]1c2ccccc2nc1c3cccnc3
InChi:InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
定義日:2016-06-15
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:2-pyridin-3-yl-1~{H}-benzimidazole
8PJ
8PJ
表記:3-nitropyridin-2-ol
組成式:C5 H4 N2 O3
SMILES:Oc1ncccc1[N+]([O-])=O
InChi:InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)
定義日:2017-02-24
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:3-nitropyridin-2-ol
51R
51R
表記:3-(trifluoromethyl)aniline
組成式:C7 H6 F3 N
SMILES:c1ccc(cc1C(F)(F)F)N
InChi:InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
定義日:2015-07-13
最終更新日:2016-07-29
公開日:2016-08-03
識別子（ID）:3-(trifluoromethyl)aniline
LSH
LSH
表記:[(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
組成式:C11 H16 N3 O10 P S
SMILES:CC1=CN([CH]2O[C]3(CO[P](O)(O)=O)C[S](=O)(=O)N[CH]2[CH]3O)C(=O)NC1=O
InChi:InChI=1S/C11H16N3O10PS/c1-5-2-14(10(17)12-8(5)16)9-6-7(15)11(24-9,3-23-25(18,19)20)4-26(21,22)13-6/h2,6-7,9,13,15H,3-4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,9-,11+/m1/s1
定義日:2015-08-05
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:[(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
4JE
4JE
表記:4-propylbenzenesulfonamide
組成式:C9 H13 N O2 S
SMILES:C(Cc1ccc(cc1)S(=O)(=O)N)C
InChi:InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)
定義日:2015-03-23
最終更新日:2016-01-29
公開日:2016-02-03
識別子（ID）:4-propylbenzenesulfonamide
CV7
CV7
表記:DESISOBUYTYRYL CICLESONIDE
組成式:C28 H38 O6
SMILES:O=C1C=C6C(C=C1)(C5C(C3C(C2(OC(OC2C3)C4CCCCC4)C(=O)CO)(C)CC5O)CC6)C
InChi:InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1
定義日:2014-12-09
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-cyclohexyl-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
GMV
GMV
表記:GUANOSINE-5'-PHOSPHOVANADATE
組成式:C10 H17 N5 O12 P V
SMILES:O=P(O[V](O)(O)(O)O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:InChI=1S/C10H14N5O8P.4H2O.V/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21
定義日:2013-06-04
最終更新日:2014-09-05
公開日:2013-07-17
識別子（ID）:vanadium(5+) hydroxide 5'-O-[(R)-hydroxyphosphinato]guanosine (1:4:1)
7J5
7J5
表記:4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide
組成式:C24 H31 N5 O4
SMILES:O=C(N)c3nccc(N2C(=O)N(CCC(CCOc1ccc(C=NOCC)cc1)C)CC2)c3
InChi:InChI=1S/C24H31N5O4/c1-3-33-27-17-19-4-6-21(7-5-19)32-15-10-18(2)9-12-28-13-14-29(24(28)31)20-8-11-26-22(16-20)23(25)30/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,25,30)/b27-17+/t18-/m0/s1
定義日:2013-11-12
最終更新日:2014-09-05
公開日:2014-02-12
識別子（ID）:4-{3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]-2-oxoimidazolidin-1-yl}pyridine-2-carboxamide
1B1
1B1
表記:(2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine
組成式:C21 H20 N4
SMILES:N1=C(C(=NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)N)C
InChi:InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)/t21-/m1/s1
定義日:2012-07-10
最終更新日:2014-09-05
公開日:2012-10-05
識別子（ID）:(2R)-2-cyclopropyl-5-methyl-2-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}-2H-imidazol-4-amine
SXI
SXI
表記:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
組成式:C17 H20 Cl N5 O3
SMILES:O=C(O)C4NCC3C(CC(Oc1c(c(Cl)ccc1)c2nnnn2)CC3)C4
InChi:InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1
定義日:2013-09-11
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
5ZE
5ZE
表記:4,6-dimethylpyrimidin-2-amine
組成式:C6 H9 N3
SMILES:n1c(cc(nc1N)C)C
InChi:InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
定義日:2013-07-30
最終更新日:2014-02-21
公開日:2014-02-26
識別子（ID）:4,6-dimethylpyrimidin-2-amine
1OK
1OK
表記:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
組成式:C28 H30 N4 O5 S
SMILES:O=S(=O)(c1ccccc1)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
InChi:InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1
定義日:2013-04-11
最終更新日:2013-07-19
公開日:2013-07-24
識別子（ID）:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide

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