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X6G
X6G
表記:1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
組成式:C20 H24 N6 O
SMILES:n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc4cc(cc(c4)C)C
InChi:InChI=1S/C20H24N6O/c1-13-6-14(2)8-17(7-13)22-20-21-5-4-19(23-20)26-10-16(15(3)24-26)9-25-11-18(27)12-25/h4-8,10,18,27H,9,11-12H2,1-3H3,(H,21,22,23)
定義日:2015-01-09
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
5SR
5SR
表記:[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
組成式:C13 H18 N4 O9 P2 S
SMILES:Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)=O)c(N)n1
InChi:InChI=1S/C13H18N4O9P2S/c1-7-10(3-4-25-28(23,24)26-27(20,21)22)29-12(13(18)19)17(7)6-9-5-15-8(2)16-11(9)14/h5H,3-4,6H2,1-2H3,(H5-,14,15,16,18,19,20,21,22,23,24)
定義日:2015-11-24
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
X7G
X7G
表記:1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
組成式:C20 H22 N8 O
SMILES:n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc5cc4cnn(c4cc5)C
InChi:InChI=1S/C20H22N8O/c1-13-15(9-27-11-17(29)12-27)10-28(25-13)19-5-6-21-20(24-19)23-16-3-4-18-14(7-16)8-22-26(18)2/h3-8,10,17,29H,9,11-12H2,1-2H3,(H,21,23,24)
定義日:2015-01-13
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
X8G
X8G
表記:1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
組成式:C20 H21 Cl N8 O
SMILES:Clc5nn(c1c5cc(cc1)Nc2nccc(n2)n3nc(c(c3)CN4CC(O)C4)C)C
InChi:InChI=1S/C20H21ClN8O/c1-12-13(8-28-10-15(30)11-28)9-29(25-12)18-5-6-22-20(24-18)23-14-3-4-17-16(7-14)19(21)26-27(17)2/h3-7,9,15,30H,8,10-11H2,1-2H3,(H,22,23,24)
定義日:2015-01-14
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
X9G
X9G
表記:1-[(1-{2-[(3-chloro-1,2-dimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
組成式:C22 H24 Cl N7 O
SMILES:Clc2c1cc(ccc1n(c2C)C)Nc3nccc(n3)n4nc(c(c4)CN5CC(O)C5)C
InChi:InChI=1S/C22H24ClN7O/c1-13-15(9-29-11-17(31)12-29)10-30(27-13)20-6-7-24-22(26-20)25-16-4-5-19-18(8-16)21(23)14(2)28(19)3/h4-8,10,17,31H,9,11-12H2,1-3H3,(H,24,25,26)
定義日:2015-01-14
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:1-[(1-{2-[(3-chloro-1,2-dimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
5V1
5V1
表記:2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid
組成式:C14 H14 N2 O2
SMILES:OC(=O)c1ccnc(CNCc2ccccc2)c1
InChi:InChI=1S/C14H14N2O2/c17-14(18)12-6-7-16-13(8-12)10-15-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,17,18)
定義日:2015-12-04
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid
5V3
5V3
表記:8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C15 H14 N4 O
SMILES:O=C1N=CNc2c(CNCc3ccccc3)nccc12
InChi:InChI=1S/C15H14N4O/c20-15-12-6-7-17-13(14(12)18-10-19-15)9-16-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,18,19,20)
定義日:2015-12-04
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one
5W4
5W4
表記:(3~{S})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3~{H}-isoindol-1-one
組成式:C20 H18 N2 O2
SMILES:CN1[CH](c2ccccc2)c3cc(ccc3C1=O)c4c(C)onc4C
InChi:InChI=1S/C20H18N2O2/c1-12-18(13(2)24-21-12)15-9-10-16-17(11-15)19(22(3)20(16)23)14-7-5-4-6-8-14/h4-11,19H,1-3H3/t19-/m0/s1
定義日:2015-12-15
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:(3~{S})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3~{H}-isoindol-1-one
O2T
O2T
表記:[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,1,2-tris(oxidanyl)-2-oxidanylidene-ethyl]-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
組成式:C14 H20 N4 O11 P2 S
SMILES:Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)(O)C(O)=O)c(N)n1
InChi:InChI=1S/C14H20N4O11P2S/c1-7-10(3-4-28-31(26,27)29-30(23,24)25)32-12(14(21,22)13(19)20)18(7)6-9-5-16-8(2)17-11(9)15/h5,21-22H,3-4,6H2,1-2H3,(H5-,15,16,17,19,20,23,24,25,26,27)
定義日:2015-11-24
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,1,2-tris(oxidanyl)-2-oxidanylidene-ethyl]-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
5WP
5WP
表記:Rifampin-phosphate
組成式:C43 H69 N4 O14 P
SMILES:CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](C)CC=C[CH](C)[CH](O[P](O)(O)=O)[CH](C)[CH](O)[CH](C)[CH](O[CH](C)O)[CH](C)[CH](OC)C=CO[CH](O)c1c2cc3CNN4CCN(C)CC4
InChi:InChI=1S/C43H69N4O14P/c1-11-58-41-28(7)37(50)33-31-21-30(22-44-47-18-16-46(9)17-19-47)35(38(33)51)45-42(52)24(3)14-12-13-23(2)39(61-62(54,55)56)26(5)36(49)27(6)40(60-29(8)48)25(4)32(57-10)15-20-59-43(53)34(31)41/h12-13,15,20-21,23-27,29,32,36,39-40,43-44,48-51,53H,11,14,16-19,22H2,1-10H3,(H,45,52)(H2,54,55,56)/b13-12+,20-15+/t23-,24+,25-,26-,27+,29+,32+,36-,39+,40-,43-/m1/s1
定義日:2015-12-16
最終更新日:2015-12-24
公開日:2015-12-29
5WQ
5WQ
表記:Rifampin
組成式:C43 H64 N4 O11
SMILES:CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](C)CC=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[CH](O)c1c2cc3CNN4CCN(C)CC4
InChi:InChI=1S/C43H64N4O11/c1-11-56-41-28(7)38(51)33-31-21-30(22-44-47-18-16-46(9)17-19-47)35(39(33)52)45-42(53)24(3)14-12-13-23(2)36(49)26(5)37(50)27(6)40(58-29(8)48)25(4)32(55-10)15-20-57-43(54)34(31)41/h12-13,15,20-21,23-27,32,37,40,43-44,50-52,54H,11,14,16-19,22H2,1-10H3,(H,45,53)/b13-12+,20-15-/t23-,24+,25-,26+,27+,32-,37-,40-,43-/m1/s1
定義日:2015-12-16
最終更新日:2015-12-24
公開日:2015-12-29
5XD
5XD
表記:4-ethyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)benzenesulfonamide
組成式:C18 H21 N3 O4 S
SMILES:CCc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2OC
InChi:InChI=1S/C18H21N3O4S/c1-5-12-6-8-13(9-7-12)26(23,24)19-14-10-15-16(11-17(14)25-4)21(3)18(22)20(15)2/h6-11,19H,5H2,1-4H3
定義日:2015-12-20
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:4-ethyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)benzenesulfonamide
5XF
5XF
表記:~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide
組成式:C21 H24 N4 O3
SMILES:COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCC4
InChi:InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)
定義日:2015-12-20
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide
KNM
KNM
表記:ADA-(AHX)3-(LEU)3-VINYL SULFONE
組成式:C51 H92 N6 O8 S
SMILES:CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChi:InChI=1S/C51H92N6O8S/c1-36(2)26-42(21-25-66(7,64)65)55-49(62)44(28-38(5)6)57-50(63)43(27-37(3)4)56-47(60)20-12-8-9-15-22-52-45(58)18-13-10-16-23-53-46(59)19-14-11-17-24-54-48(61)35-51-32-39-29-40(33-51)31-41(30-39)34-51/h36-44H,8-35H2,1-7H3,(H,52,58)(H,53,59)(H,54,61)(H,55,62)(H,56,60)(H,57,63)/t39?,40?,41?,42-,43+,44+,51?/m1/s1
定義日:2015-05-12
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:7-[6-[6-[2-(1-adamantyl)ethanoylamino]hexanoylamino]hexanoylamino]-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonyl-hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]heptanamide
0Z7
0Z7
表記:N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
組成式:C27 H38 Cl N6 O4
SMILES:C(C(C(NC(C(NC(C(NC(=O)C)Cc1ccccc1)=O)Cc2ccccc2)=O)CCCNC(=N)N)O)Cl
InChi:InChI=1S/C27H37ClN6O4/c1-18(35)32-22(15-19-9-4-2-5-10-19)25(37)34-23(16-20-11-6-3-7-12-20)26(38)33-21(24(36)17-28)13-8-14-31-27(29)30/h2-7,9-12,21-24,36H,8,13-17H2,1H3,(H,32,35)(H,33,38)(H,34,37)(H4,29,30,31)/p+1/t21-,22+,23-,24+/m0/s1
定義日:2015-04-10
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
4T8
4T8
表記:5'-({[(2R,3R)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosine
組成式:C25 H44 N9 O12 P S2
SMILES:OP(OCC(C(C(NCCC(NCCSC(CS(NCC3C(O)C(O)C(n2c1ncnc(c1nc2)N)O3)(=O)=O)C(N)CO)=O)=O)O)(C)C)O
InChi:InChI=1S/C25H44N9O12PS2/c1-25(2,10-45-47(41)42)20(39)23(40)29-4-3-16(36)28-5-6-48-15(13(26)8-35)9-49(43,44)33-7-14-18(37)19(38)24(46-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,35,37-39,41-42H,3-10,26H2,1-2H3,(H,28,36)(H,29,40)(H2,27,30,31)/t13-,14-,15+,18-,19-,20+,24-/m1/s1
定義日:2015-05-21
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:5'-({[(2R,3R)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosine
4ZK
4ZK
表記:3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine
組成式:C14 H12 Cl2 N2 O3
SMILES:NC(C(O)=O)Cc1cc(Cl)c(Cl)c(c1)c2cncc(c2)O
InChi:InChI=1S/C14H12Cl2N2O3/c15-11-2-7(3-12(17)14(20)21)1-10(13(11)16)8-4-9(19)6-18-5-8/h1-2,4-6,12,19H,3,17H2,(H,20,21)/t12-/m0/s1
定義日:2015-07-02
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine
E42
E42
表記:(R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid
組成式:C15 H15 N O3
SMILES:c1c(cccc1CC(C(=O)O)N)c2cccc(c2)O
InChi:InChI=1S/C15H15NO3/c16-14(15(18)19)8-10-3-1-4-11(7-10)12-5-2-6-13(17)9-12/h1-7,9,14,17H,8,16H2,(H,18,19)/t14-/m1/s1
定義日:2015-07-02
最終更新日:2015-12-24
公開日:2015-12-29
識別子（ID）:(2R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid (non-preferred name)
45H
45H
表記:beta,beta-carotene-4,4'-dione
組成式:C40 H52 O2
SMILES:O=C1CCC(C)(C(=C1C)[C@H]=[C@H]C(C)=[C@H][C@H]=[C@H]C(=[C@H]C=CC=C(C=CC=C(C=CC=2C(C)(CCC(=O)C=2C)C)C)C)C)C
InChi:InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
別名:Isomer of Canthaxanthin
定義日:2015-02-09
最終更新日:2015-12-21
公開日:2015-07-15
識別子（ID）:beta,beta-carotene-4,4'-dione
UP8
UP8
表記:3-AMINOBENZENE-1,2-DICARBOXYLIC ACID
組成式:C8 H7 N O4
SMILES:Nc1cccc(C(O)=O)c1C(O)=O
InChi:InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
定義日:2015-12-02
最終更新日:2015-12-18
公開日:2015-12-23
識別子（ID）:3-azanylphthalic acid
5PF
5PF
表記:(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
組成式:C18 H21 F N2 O
SMILES:O[CH](C[CH]1n2cncc2c3cccc(F)c13)C4CCCCC4
InChi:InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2/t15-,17+/m0/s1
定義日:2015-11-04
最終更新日:2015-12-18
公開日:2015-12-23
識別子（ID）:(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
5PJ
5PJ
表記:1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone
組成式:C18 H19 F N2 O
SMILES:Fc1cccc2c3cncn3[CH](CC(=O)C4CCCCC4)c12
InChi:InChI=1S/C18H19FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15H,1-3,5-6,9H2/t15-/m0/s1
定義日:2015-11-04
最終更新日:2015-12-18
公開日:2015-12-23
識別子（ID）:1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone
5PK
5PK
表記:(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
組成式:C18 H22 N2 O
SMILES:O[CH](C[CH]1n2cncc2c3ccccc13)C4CCCCC4
InChi:InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m0/s1
定義日:2015-11-04
最終更新日:2015-12-18
公開日:2015-12-23
識別子（ID）:(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
Y3J
Y3J
表記:5,5-DIFLUOROMETHYL ADENOSINE
組成式:C10 H11 F2 N5 O3
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](C(F)F)[CH](O)[CH]3O
InChi:InChI=1S/C10H11F2N5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-7,10,18-19H,(H2,13,14,15)/t4-,5-,6-,10+/m0/s1
定義日:2015-10-05
最終更新日:2015-12-18
公開日:2015-12-23
識別子（ID）:(2R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(fluoranyl)methyl]oxolane-3,4-diol
R2N
R2N
表記:5-bromo-1-methyl-1H-indole-2-carboxylic acid
組成式:C10 H8 Br N O2
SMILES:Cn1c(cc2cc(Br)ccc12)C(O)=O
InChi:InChI=1S/C10H8BrNO2/c1-12-8-3-2-7(11)4-6(8)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)
定義日:2015-12-16
最終更新日:2015-12-18
公開日:2015-12-23
識別子（ID）:5-bromanyl-1-methyl-indole-2-carboxylic acid

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