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SI5
SI5
表記:(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
組成式:C17 H18 F2 N4 O S
SMILES:Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cn(nc3)C)N
InChi:InChI=1S/C17H18F2N4OS/c1-23-7-10(6-21-23)15-4-11-8-25-16(20)22-17(11,9-24-15)13-3-2-12(18)5-14(13)19/h2-3,5-7,11,15H,4,8-9H2,1H3,(H2,20,22)/t11-,15+,17-/m0/s1
定義日:2015-01-26
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
RC5
RC5
表記:[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-phenylpentyl]phosphonic acid
組成式:C14 H22 N O5 P
SMILES:O=P(O)(O)CC(CCCc1ccccc1)CC(=O)N(O)C
InChi:InChI=1S/C14H22NO5P/c1-15(17)14(16)10-13(11-21(18,19)20)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H2,18,19,20)/t13-/m1/s1
定義日:2015-02-12
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-phenylpentyl]phosphonic acid
RF7
RF7
表記:{(2R)-4-[hydroxy(methyl)amino]-4-oxo-2-phenylbutyl}phosphonic acid
組成式:C11 H16 N O5 P
SMILES:O=P(O)(O)CC(c1ccccc1)CC(=O)N(O)C
InChi:InChI=1S/C11H16NO5P/c1-12(14)11(13)7-10(8-18(15,16)17)9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H2,15,16,17)/t10-/m0/s1
定義日:2015-02-13
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:{(2R)-4-[hydroxy(methyl)amino]-4-oxo-2-phenylbutyl}phosphonic acid
35Q
35Q
表記:N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
組成式:C29 H32 F3 N5 O3
SMILES:CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cccc(CN5CCOCC5)c4
InChi:InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
定義日:2014-06-19
最終更新日:2015-03-27
公開日:2014-12-17
識別子（ID）:N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
1FS
1FS
表記:2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
組成式:C20 H9 Cl N4 O6
SMILES:Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2ccc([N+]([O-])=O)cc2C#N)cc3
InChi:InChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H
定義日:2013-01-17
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
3E2
3E2
表記:(3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
組成式:C11 H8 N4 O2 S
SMILES:O=C(O)CN2c1c(cccc1)C3=NNC(=S)N=C23
InChi:InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
定義日:2014-08-05
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:(3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
3GZ
3GZ
表記:hexylbenzene
組成式:C12 H18
SMILES:c1ccccc1CCCCCC
InChi:InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
定義日:2014-08-18
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:hexylbenzene
3H0
3H0
表記:propylbenzene
組成式:C9 H12
SMILES:c1ccccc1CCC
InChi:InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
定義日:2014-08-18
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:propylbenzene
3H2
3H2
表記:pentylbenzene
組成式:C11 H16
SMILES:c1ccccc1CCCCC
InChi:InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3
定義日:2014-08-18
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:pentylbenzene
45Z
45Z
表記:2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
組成式:C20 H9 F N4 O6
SMILES:[O-][N+](=O)c3ccc(Oc2ccc(F)cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c3
InChi:InChI=1S/C20H9FN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H
定義日:2015-02-10
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
48S
48S
表記:[(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid
組成式:C12 H18 N O5 P
SMILES:O=P(O)(O)CC(c1ccc(cc1)C)CC(=O)N(O)C
InChi:InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(8-19(16,17)18)7-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
定義日:2015-02-13
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:[(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid
BUR
BUR
表記:1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
組成式:C23 H22 F3 N3 O3
SMILES:FC(F)(F)Oc1ccc(cc1)NC(=O)Nc3cccnc3Oc2c(cccc2)C(C)(C)C
InChi:InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
定義日:2015-01-22
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
2ID
2ID
表記:[(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
組成式:C13 H18 I N5 O8 P2
SMILES:O=P(O)(O)OC3CC(n1c2nc(I)nc(c2nc1)NC)C4CC34COP(=O)(O)O
InChi:InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1
定義日:2015-01-22
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:[(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
2K6
2K6
表記:(3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile
組成式:C13 H15 N O2
SMILES:O=C(C)CC(c1ccc(OC)cc1)CC#N
InChi:InChI=1S/C13H15NO2/c1-10(15)9-12(7-8-14)11-3-5-13(16-2)6-4-11/h3-6,12H,7,9H2,1-2H3/t12-/m1/s1
定義日:2014-04-08
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:(3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile
JPY
JPY
表記:N-(pyren-1-ylmethyl)acetamide
組成式:C19 H15 N O
SMILES:O=C(NCc4ccc2ccc1cccc3c1c2c4cc3)C
InChi:InChI=1S/C19H15NO/c1-12(21)20-11-16-8-7-15-6-5-13-3-2-4-14-9-10-17(16)19(15)18(13)14/h2-10H,11H2,1H3,(H,20,21)
定義日:2015-01-13
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:N-(pyren-1-ylmethyl)acetamide
LA4
LA4
表記:beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
組成式:C24 H42 O21
SMILES:C1(C(C(O)C(OC1OC2C(C(OC(C2O)CO)OC3C(C(OC(C3O)CO)OC4C(C(OC(C4O)CO)O)O)O)O)CO)O)O
InChi:InChI=1S/C24H42O21/c25-1-5-9(29)13(33)14(34)22(40-5)44-19-11(31)7(3-27)42-24(16(19)36)45-20-12(32)8(4-28)41-23(17(20)37)43-18-10(30)6(2-26)39-21(38)15(18)35/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1
定義日:2014-07-14
最終更新日:2015-03-25
公開日:2015-03-18
識別子（ID）:beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
LA5
LA5
表記:beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
組成式:C30 H52 O26
SMILES:C1(C(C(C(C(O1)CO)O)O)O)OC5C(C(OC(OC2C(C(OC(C2O)OC4C(C(OC(OC3C(C(OC(O)C3O)CO)O)C4O)CO)O)CO)O)C5O)CO)O
InChi:InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1
定義日:2014-07-17
最終更新日:2015-03-25
公開日:2015-03-18
識別子（ID）:beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
39N
39N
表記:beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
組成式:C18 H32 O16
SMILES:C1(C(C(O)C(CO)OC1OC2C(C(OC(C2O)CO)OC3C(C(OC(C3O)CO)O)O)O)O)O
InChi:InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1
定義日:2014-07-11
最終更新日:2015-03-25
公開日:2015-03-18
識別子（ID）:beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
3B7
3B7
表記:beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
組成式:C36 H62 O31
SMILES:O(C1C(O)C(O)C(C(O1)CO)O)C6C(C(OC(OC5C(C(OC(OC4C(C(OC(OC3C(C(OC(OC2C(C(OC(O)C2O)CO)O)C3O)CO)O)C4O)CO)O)C5O)CO)O)C6O)CO)O
InChi:InChI=1S/C36H62O31/c37-1-7-13(43)19(49)20(50)32(58-7)64-27-15(45)9(3-39)60-34(22(27)52)66-29-17(47)11(5-41)62-36(24(29)54)67-30-18(48)12(6-42)61-35(25(30)55)65-28-16(46)10(4-40)59-33(23(28)53)63-26-14(44)8(2-38)57-31(56)21(26)51/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1
定義日:2014-07-17
最終更新日:2015-03-25
公開日:2015-03-18
識別子（ID）:beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
XX9
XX9
表記:N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
組成式:C26 H28 Cl2 N2 O2
SMILES:O=C(c1c(Cl)cc(cc1Cl)N(C)C)N(c2cc(c(O)cc2)C(C)(C)C)Cc3ccccc3
InChi:InChI=1S/C26H28Cl2N2O2/c1-26(2,3)20-13-18(11-12-23(20)31)30(16-17-9-7-6-8-10-17)25(32)24-21(27)14-19(29(4)5)15-22(24)28/h6-15,31H,16H2,1-5H3
定義日:2014-01-24
最終更新日:2015-03-20
公開日:2015-03-25
識別子（ID）:N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
Q02
Q02
表記:[(R)-amino(phenyl)methyl]phosphonic acid
組成式:C7 H10 N O3 P
SMILES:O=P(O)(O)C(N)c1ccccc1
InChi:InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/t7-/m1/s1
定義日:2014-07-29
最終更新日:2015-03-20
公開日:2015-03-25
識別子（ID）:[(R)-amino(phenyl)methyl]phosphonic acid
Q03
Q03
表記:[(R)-amino(cyclohexyl)methyl]phosphonic acid
組成式:C7 H16 N O3 P
SMILES:O=P(O)(O)C(N)C1CCCCC1
InChi:InChI=1S/C7H16NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h6-7H,1-5,8H2,(H2,9,10,11)/t7-/m1/s1
定義日:2014-08-07
最終更新日:2015-03-20
公開日:2015-03-25
識別子（ID）:[(R)-amino(cyclohexyl)methyl]phosphonic acid
Q04
Q04
表記:[(1R)-1-amino-2-cyclohexylethyl]phosphonic acid
組成式:C8 H18 N O3 P
SMILES:O=P(O)(O)C(N)CC1CCCCC1
InChi:InChI=1S/C8H18NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,9H2,(H2,10,11,12)/t8-/m1/s1
定義日:2014-08-06
最終更新日:2015-03-20
公開日:2015-03-25
識別子（ID）:[(1R)-1-amino-2-cyclohexylethyl]phosphonic acid
Q06
Q06
表記:[(1R)-1-amino-3-cyclopentylpropyl]phosphonic acid
組成式:C8 H18 N O3 P
SMILES:O=P(O)(O)C(N)CCC1CCCC1
InChi:InChI=1S/C8H18NO3P/c9-8(13(10,11)12)6-5-7-3-1-2-4-7/h7-8H,1-6,9H2,(H2,10,11,12)/t8-/m1/s1
定義日:2014-07-31
最終更新日:2015-03-20
公開日:2015-03-25
識別子（ID）:[(1R)-1-amino-3-cyclopentylpropyl]phosphonic acid
Q07
Q07
表記:[(1R,2S)-1-amino-2-methylpentyl]phosphonic acid
組成式:C6 H16 N O3 P
SMILES:O=P(O)(O)C(N)C(CCC)C
InChi:InChI=1S/C6H16NO3P/c1-3-4-5(2)6(7)11(8,9)10/h5-6H,3-4,7H2,1-2H3,(H2,8,9,10)/t5-,6+/m0/s1
定義日:2014-07-29
最終更新日:2015-03-20
公開日:2015-03-25
識別子（ID）:[(1R,2S)-1-amino-2-methylpentyl]phosphonic acid

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