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6ZU
6ZU
表記:3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate
組成式:C18 H16 O5 S
SMILES:c23OC(=O)C(Cc1ccccc1)=C(C)c2ccc(c3)OS(C)(=O)=O
InChi:InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
定義日:2016-08-03
最終更新日:2017-03-03
公開日:2017-03-08
識別子（ID）:3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate
6ZW
6ZW
表記:7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one
組成式:C14 H17 N O2
SMILES:O=C2Oc1cc(ccc1C(=C2)C)N(CC)CC
InChi:InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
定義日:2016-08-03
最終更新日:2017-03-03
公開日:2017-03-08
識別子（ID）:7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one
6ZY
6ZY
表記:2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one
組成式:C22 H25 N O4
SMILES:C2(=O)C(CCC(=O)N1CCCCC1)=C(c3c(O2)cc4c(c3)c(c(o4)C)C)C
InChi:InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3
定義日:2016-08-03
最終更新日:2017-03-03
公開日:2017-03-08
識別子（ID）:2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one
8LA
8LA
表記:N-[4-chloro-3-(alpha-D-ribofuranosyloxy)phenyl]-N'-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
組成式:C24 H29 Cl N2 O6
SMILES:c3(C(C)(C)NC(=O)Nc1ccc(c(c1)OC2C(O)C(O)C(CO)O2)Cl)cccc(c3)/C(C)=C
InChi:InChI=1S/C24H29ClN2O6/c1-13(2)14-6-5-7-15(10-14)24(3,4)27-23(31)26-16-8-9-17(25)18(11-16)32-22-21(30)20(29)19(12-28)33-22/h5-11,19-22,28-30H,1,12H2,2-4H3,(H2,26,27,31)/t19-,20-,21-,22+/m1/s1
定義日:2017-02-13
最終更新日:2017-03-03
公開日:2017-03-08
識別子（ID）:N-[4-chloro-3-(alpha-D-ribofuranosyloxy)phenyl]-N'-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
8N1
8N1
表記:N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-xylofuranosylamine
組成式:C24 H30 Cl N3 O5
SMILES:c1(cccc(c1)C(=C)C)C(C)(C)NC(Nc2ccc(c(c2)NC3OC(C(C3O)O)CO)Cl)=O
InChi:InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(12-29)33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20+,21-,22-/m1/s1
定義日:2017-02-20
最終更新日:2017-03-03
公開日:2017-03-08
識別子（ID）:N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-xylofuranosylamine
8OS
8OS
表記:5'-O-[(S)-hydroxy(4-methyl-1H-imidazol-5-yl)phosphoryl]guanosine
組成式:C14 H18 N7 O7 P
SMILES:O=C1NC(N)=Nc2c1ncn2C3OC(C(C3O)O)COP(c4ncnc4C)(O)=O
InChi:InChI=1S/C14H18N7O7P/c1-5-12(17-3-16-5)29(25,26)27-2-6-8(22)9(23)13(28-6)21-4-18-7-10(21)19-14(15)20-11(7)24/h3-4,6,8-9,13,22-23H,2H2,1H3,(H,16,17)(H,25,26)(H3,15,19,20,24)/t6-,8-,9-,13-/m1/s1
定義日:2017-02-22
最終更新日:2017-03-03
公開日:2017-03-08
識別子（ID）:5'-O-[(S)-hydroxy(4-methyl-1H-imidazol-5-yl)phosphoryl]guanosine
8OY
8OY
表記:4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid
組成式:C26 H27 N3 O3
SMILES:O=C(Nc1c(cc(cc1)C(O)=O)Nc2ccccc2)c4nc(CC3CCCCC3)ccc4
InChi:InChI=1S/C26H27N3O3/c30-25(23-13-7-12-21(28-23)16-18-8-3-1-4-9-18)29-22-15-14-19(26(31)32)17-24(22)27-20-10-5-2-6-11-20/h2,5-7,10-15,17-18,27H,1,3-4,8-9,16H2,(H,29,30)(H,31,32)
定義日:2017-02-23
最終更新日:2017-03-03
公開日:2017-03-08
識別子（ID）:4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid
8QG
8QG
表記:4-(5-chlorothiophen-2-yl)-1H-pyrazole
組成式:C7 H5 Cl N2 S
SMILES:c1nncc1c2ccc(Cl)s2
InChi:InChI=1S/C7H5ClN2S/c8-7-2-1-6(11-7)5-3-9-10-4-5/h1-4H,(H,9,10)
定義日:2017-03-01
最終更新日:2017-03-03
公開日:2017-03-08
識別子（ID）:4-(5-chlorothiophen-2-yl)-1H-pyrazole
HYT
HYT
表記:2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide
組成式:C16 H10 F4 N4 O2
SMILES:Cn1nc(O)c(n1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3
InChi:InChI=1S/C16H10F4N4O2/c1-24-22-14(16(26)23-24)15(25)21-13-11(19)9(17)8(10(18)12(13)20)7-5-3-2-4-6-7/h2-6H,1H3,(H,21,25)(H,23,26)
定義日:2017-01-16
最終更新日:2017-03-03
公開日:2017-03-08
識別子（ID）:2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide
YMZ
YMZ
表記:Mefloquine
組成式:C17 H16 F6 N2 O
SMILES:O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1
定義日:2017-01-30
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:(~{R})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol
TI8
TI8
表記:3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate
組成式:C22 H25 Cl N6 O5
SMILES:Nc1ncnc2n([CH]3O[CH](CCCOC(=O)C=C)[CH](O)[CH]3O)c(NCc4ccc(Cl)cc4)nc12
InChi:InChI=1S/C22H25ClN6O5/c1-2-15(30)33-9-3-4-14-17(31)18(32)21(34-14)29-20-16(19(24)26-11-27-20)28-22(29)25-10-12-5-7-13(23)8-6-12/h2,5-8,11,14,17-18,21,31-32H,1,3-4,9-10H2,(H,25,28)(H2,24,26,27)/t14-,17-,18-,21-/m1/s1
定義日:2016-12-05
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate
83M
83M
表記:N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine
組成式:C34 H54 N6 O7
SMILES:C(CCCCCCCC(NC(C(=O)O)CCC(=O)NC(Cc1ccc(O)cc1)C=2NC(C(NCC(N)=O)=O)CCN=2)=O)CCCCC
InChi:InChI=1S/C34H54N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-30(43)38-27(34(46)47)18-19-31(44)39-28(22-24-14-16-25(41)17-15-24)32-36-21-20-26(40-32)33(45)37-23-29(35)42/h14-17,26-28,41H,2-13,18-23H2,1H3,(H2,35,42)(H,36,40)(H,37,45)(H,38,43)(H,39,44)(H,46,47)/t26-,27-,28+/m0/s1
定義日:2016-12-21
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine
755
755
表記:4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid
組成式:C18 H25 Cl N2 O3
SMILES:OC(=O)c2c(NCC1C(CCC1)NC(C(C)(C)C)=O)cc(Cl)cc2
InChi:InChI=1S/C18H25ClN2O3/c1-18(2,3)17(24)21-14-6-4-5-11(14)10-20-15-9-12(19)7-8-13(15)16(22)23/h7-9,11,14,20H,4-6,10H2,1-3H3,(H,21,24)(H,22,23)/t11-,14-/m0/s1
定義日:2016-08-25
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid
758
758
表記:2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-N-(1H-imidazol-2-yl)benzamide
組成式:C16 H19 Cl N4 O2
SMILES:c1(ccc(c(c1)C(=O)Nc2nccn2)Cl)CNC(=O)C(C)(C)C
InChi:InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
定義日:2016-08-25
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-N-(1H-imidazol-2-yl)benzamide
7AK
7AK
表記:(+)-Discodermolide
組成式:C33 H55 N O8
SMILES:C[CH](CC(C)=C[CH](C)[CH](O)[CH](C)C=C[CH](O)C[CH]1OC(=O)[CH](C)[CH](O)[CH]1C)[CH](O)[CH](C)[CH](OC(N)=O)[CH](C)C=CC=C
InChi:InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1
定義日:2016-09-23
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:[(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] carbamate
7DN
7DN
表記:2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid
組成式:C30 H35 N3 O3
SMILES:OC(=O)c5c(CCC4C(NC(C3CCN(c1ccc2c(n1)c(ccc2)C)CC3)=O)CCC4)cccc5
InChi:InChI=1S/C30H35N3O3/c1-20-6-4-9-23-14-15-27(32-28(20)23)33-18-16-24(17-19-33)29(34)31-26-11-5-8-22(26)13-12-21-7-2-3-10-25(21)30(35)36/h2-4,6-7,9-10,14-15,22,24,26H,5,8,11-13,16-19H2,1H3,(H,31,34)(H,35,36)/t22-,26-/m0/s1
定義日:2016-10-11
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid
7GF
7GF
表記:methyl (2Z)-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]propanoate
組成式:C13 H13 Br N2 O3 S
SMILES:COC(=O)C(CN)=C1SCC(=O)N1c2ccc(Br)cc2
InChi:InChI=1S/C13H13BrN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-8(14)3-5-9/h2-5H,6-7,15H2,1H3/b12-10-
定義日:2016-10-20
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:methyl (2~{Z})-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]propanoate
7LF
7LF
表記:1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
組成式:C22 H18 F N2 O
SMILES:[n+]3(c(c1ccc(F)cc1)c2cccn2cc3)CC(=O)c4ccc(cc4)C
InChi:InChI=1S/C22H18FN2O/c1-16-4-6-17(7-5-16)21(26)15-25-14-13-24-12-2-3-20(24)22(25)18-8-10-19(23)11-9-18/h2-14H,15H2,1H3/q+1
定義日:2016-11-10
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
OIA
OIA
表記:[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetic acid
組成式:C10 H9 N O3
SMILES:OC(=O)CC2c1ccccc1NC2=O
InChi:InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/t7-/m0/s1
定義日:2016-04-25
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetic acid
6F3
6F3
表記:N-methyl-3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzenesulfonamide
組成式:C14 H12 N2 O4 S
SMILES:CN[S](=O)(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2
InChi:InChI=1S/C14H12N2O4S/c1-15-21(18,19)10-4-2-3-9(7-10)13-8-11-12(20-13)5-6-16-14(11)17/h2-8,15H,1H3,(H,16,17)
定義日:2016-05-11
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:~{N}-methyl-3-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)benzenesulfonamide
6K0
6K0
表記:N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea
組成式:C22 H19 F2 N7 O2
SMILES:c1n(C(C)C)c4c(c1C(c3ccnc(NC(Nc2c(cc(cc2)F)F)=O)c3)=O)c(N)ncn4
InChi:InChI=1S/C22H19F2N7O2/c1-11(2)31-9-14(18-20(25)27-10-28-21(18)31)19(32)12-5-6-26-17(7-12)30-22(33)29-16-4-3-13(23)8-15(16)24/h3-11H,1-2H3,(H2,25,27,28)(H2,26,29,30,33)
定義日:2016-04-20
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea
6K1
6K1
表記:N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
組成式:C23 H21 Cl N6 O2
SMILES:c2c(c1c(ncnc1n2C(C)C)N)C(=O)c4cncc(NC(Cc3ccc(cc3)Cl)=O)c4
InChi:InChI=1S/C23H21ClN6O2/c1-13(2)30-11-18(20-22(25)27-12-28-23(20)30)21(32)15-8-17(10-26-9-15)29-19(31)7-14-3-5-16(24)6-4-14/h3-6,8-13H,7H2,1-2H3,(H,29,31)(H2,25,27,28)
定義日:2016-04-20
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
6K2
6K2
表記:2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
組成式:C24 H20 N6 O2
SMILES:c1n(C(C)C)c4c(c1C(c2cncc(c2)NC(=O)Cc3ccc(cc3)C#N)=O)cncn4
InChi:InChI=1S/C24H20N6O2/c1-15(2)30-13-21(20-12-27-14-28-24(20)30)23(32)18-8-19(11-26-10-18)29-22(31)7-16-3-5-17(9-25)6-4-16/h3-6,8,10-15H,7H2,1-2H3,(H,29,31)
定義日:2016-04-20
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
6K4
6K4
表記:N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide
組成式:C23 H22 Cl N7 O3
SMILES:C(O)C(C)(C)n2cc(c1cnc(N)nc12)C(=O)c4cc(NC(Cc3ncc(cc3)Cl)=O)cnc4
InChi:InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30)
定義日:2016-04-20
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide
6NS
6NS
表記:(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid
組成式:C18 H19 F2 N5 O2
SMILES:CC(C)(C)[CH](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23
InChi:InChI=1S/C18H19F2N5O2/c1-18(2,3)13(5-14(26)27)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15/h4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25)/t13-/m1/s1
定義日:2016-05-11
最終更新日:2017-02-24
公開日:2017-03-01
識別子（ID）:(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid

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件を2024-10-09に公開中

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