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3BK
3BK
表記:(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
組成式:C17 H18 Cl2 N6 O4
SMILES:Clc1ccc(cc1Cl)CNc3nc2c(ncnc2n3C4OC(C(O)C4O)CO)N
InChi:InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
別名:8-[(3,4-dichlorobenzyl)amino]adenosine
定義日:2009-01-28
最終更新日:2020-06-17
識別子（ID）:8-[(3,4-dichlorobenzyl)amino]adenosine
3BT
3BT
表記:2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA
組成式:C12 H18 N4 S2
SMILES:S(C(=[N@H])N)CCc1cccc(c1)CCSC(=[N@H])N
InChi:InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
別名:S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
定義日:1999-09-23
最終更新日:2020-06-17
識別子（ID）:benzene-1,3-diyldiethane-2,1-diyl bis(imidothiocarbamate)
3C0
3C0
表記:N-methyl scopolamine
組成式:C18 H24 N O4
SMILES:O=C(OC1CC2[N+](C(C1)C3OC23)(C)C)C(c4ccccc4)CO
InChi:InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
別名:(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
定義日:2014-07-23
最終更新日:2020-06-17
公開日:2014-11-26
識別子（ID）:(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
3DG
3DG
表記:9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE
組成式:C10 H13 N5 O4
SMILES:O=C1c2ncn(c2N=C(N)N1)C3OC(CC3O)CO
InChi:InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1
別名:3-DEOXYGUANOSINE
定義日:2003-11-10
最終更新日:2020-06-17
識別子（ID）:3'-deoxyguanosine
3DH
3DH
表記:5'-S-ethyl-5'-thioadenosine
組成式:C12 H17 N5 O3 S
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCC)N
InChi:InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
別名:S-adenosylethane
定義日:2008-06-20
最終更新日:2020-06-17
識別子（ID）:5'-S-ethyl-5'-thioadenosine
3DU
3DU
表記:4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one
組成式:C10 H14 N O9 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)C=C(O)C=C1)C(O)C2O
InChi:InChI=1S/C10H14NO9P/c12-5-1-2-11(7(13)3-5)10-9(15)8(14)6(20-10)4-19-21(16,17)18/h1-3,6,8-10,12,14-15H,4H2,(H2,16,17,18)/t6-,8-,9-,10-/m1/s1
別名:3-deazauridine 5'-monophosphate
定義日:2013-12-05
最終更新日:2020-06-17
公開日:2013-12-18
識別子（ID）:4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one
3EV
3EV
表記:(1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
組成式:C27 H44 O3
SMILES:OC3C(=C)C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
InChi:InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25+,27-/m1/s1
別名:1alpha,25-dihydroxy-3-epi-vitamin D3
定義日:2009-09-30
最終更新日:2020-06-17
識別子（ID）:(1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
3F1
3F1
表記:N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide
組成式:C21 H21 N O3 S2
SMILES:Cc1ccc(cc1)[S](=O)(=O)N=[S](C)c2ccc(OCc3ccccc3)cc2
InChi:InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/t26-/m1/s1
別名:N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzenesulfonamide
定義日:2010-01-18
最終更新日:2020-06-17
識別子（ID）:4-methyl-N-[(R)-methyl-(4-phenylmethoxyphenyl)-$l^{4}-sulfanylidene]benzenesulfonamide
3FP
3FP
表記:(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
組成式:C22 H23 F4 N5 O2
SMILES:FC(F)(F)c1cc(c(F)cc1)Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3
InChi:InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
別名:1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
定義日:2002-06-11
最終更新日:2020-06-17
識別子（ID）:(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol
3FR
3FR
表記:3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
組成式:C28 H24 Cl N5 O
SMILES:O=C(N)c1ccccc1c2cc(cc(Cl)c2)n5nc(c3c5cc(nc3)NC(c4ccccc4)C)C
InChi:InChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1
別名:3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide
定義日:2008-06-16
最終更新日:2020-06-17
識別子（ID）:3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
3GO
3GO
表記:4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le
組成式:C28 H26 N8 O4
SMILES:N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O
InChi:InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1
別名:5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
定義日:2009-01-28
最終更新日:2020-06-17
識別子（ID）:5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
3GY
3GY
表記:(2R)-butan-2-ylbenzene
組成式:C10 H14
SMILES:c1ccccc1C(CC)C
InChi:InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1
別名:sec-Butylbenzene
定義日:2014-08-18
最終更新日:2020-06-17
公開日:2015-04-01
識別子（ID）:(2R)-butan-2-ylbenzene
3H4
3H4
表記:(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate
組成式:C31 H45 N3 O7
SMILES:O=C(OC(CC=C/C)C/C=CNC(=O)C(NC(=O)C=C/C=CC(=CC(C)C1OC(=O)C(OC)=CC1)C)C(C)(C)C)N
InChi:InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1
別名:PM060184
定義日:2014-08-19
最終更新日:2020-06-17
公開日:2014-09-03
識別子（ID）:(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methyl-L-valyl)amino]octa-1,6-dien-4-yl carbamate
3HA
3HA
表記:3-HYDROXYANTHRANILIC ACID
組成式:C7 H7 N O3
SMILES:O=C(O)c1cccc(O)c1N
InChi:InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
別名:2-AMINO-3-HYDROXYBENZOIC ACID
定義日:2004-08-16
最終更新日:2020-06-17
識別子（ID）:2-amino-3-hydroxybenzoic acid
3J8
3J8
表記:5-methylphenazin-1(5H)-one
組成式:C13 H10 N2 O
SMILES:O=C3C2=Nc1c(cccc1)N(C2=CC=C3)C
InChi:InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3
別名:Pyocyanin
定義日:2009-09-25
最終更新日:2020-06-17
識別子（ID）:5-methylphenazin-1(5H)-one
3JD
3JD
表記:2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide
組成式:C19 H20 N4 O
SMILES:O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N
InChi:InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
別名:Niraparib
定義日:2014-08-26
最終更新日:2020-06-17
公開日:2015-09-09
識別子（ID）:2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide
3JL
3JL
表記:3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid
組成式:C12 H12 O6
SMILES:O=C(O)c1cccc(c1C(=O)O)CCCC(=O)O
InChi:InChI=1S/C12H12O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1,3,5H,2,4,6H2,(H,13,14)(H,15,16)(H,17,18)
別名:3-carboxypropyl-phthalic acid
定義日:2014-08-27
最終更新日:2020-06-17
公開日:2014-12-10
識別子（ID）:3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid
3JM
3JM
表記:3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid
組成式:C11 H10 O6
SMILES:O=C(O)c1cccc(c1C(=O)O)CCC(=O)O
InChi:InChI=1S/C11H10O6/c12-8(13)5-4-6-2-1-3-7(10(14)15)9(6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)(H,16,17)
別名:3-carboxy-ethyl-phthalic acid
定義日:2014-08-27
最終更新日:2020-06-17
公開日:2014-12-10
識別子（ID）:3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid
3K8
3K8
表記:(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline
組成式:C24 H27 N O3
SMILES:O(c2ccc1c5c(c3c(c1c2)cc(OC)c(OC)c3)CC4N(CCCC4)C5)C
InChi:InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1
別名:Cryptopleurine
定義日:2014-09-01
最終更新日:2020-06-17
公開日:2014-10-22
識別子（ID）:(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline
3KA
3KA
表記:1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione
組成式:C9 H13 N2 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
InChi:InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m1/s1
別名:L-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
定義日:2014-09-03
最終更新日:2020-06-17
公開日:2015-05-06
識別子（ID）:1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione
3KE
3KE
表記:4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid
組成式:C24 H21 N5 O4
SMILES:O=C(O)c1ccc(cc1)CNC(=O)c4cccc(c2nn(nn2)Cc3ccc(OC)cc3)c4
InChi:InChI=1S/C24H21N5O4/c1-33-21-11-7-17(8-12-21)15-29-27-22(26-28-29)19-3-2-4-20(13-19)23(30)25-14-16-5-9-18(10-6-16)24(31)32/h2-13H,14-15H2,1H3,(H,25,30)(H,31,32)
別名:4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)methyl)benzoic acid
定義日:2009-10-29
最終更新日:2020-06-17
識別子（ID）:4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid
6UB
6UB
表記:amlodipine
組成式:C20 H25 Cl N2 O5
SMILES:CCOC(=O)C1=C(COCCN)NC(=C([CH]1c2ccccc2Cl)C(=O)OC)C
InChi:InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1
別名:~{O}3-ethyl ~{O}5-methyl (4~{S})-2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
定義日:2016-06-27
最終更新日:2020-06-17
公開日:2016-08-31
識別子（ID）:~{O}3-ethyl ~{O}5-methyl (4~{S})-2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
6UR
6UR
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]p hosphonamidic acid
組成式:C20 H24 N7 O6 P
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O
InChi:InChI=1S/C20H24N7O6P/c21-18-15-19(24-9-23-18)27(10-25-15)20-17(29)16(28)14(33-20)8-32-34(30,31)26-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,28-29H,5-6,8H2,(H2,21,23,24)(H2,26,30,31)/t14-,16-,17-,20-/m1/s1
別名:TpAd
定義日:2016-06-28
最終更新日:2020-06-17
公開日:2017-06-28
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid
6UT
6UT
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~ {S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid
組成式:C22 H27 N8 O8 P
SMILES:CNC(=O)[CH](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N
InChi:InChI=1S/C22H27N8O8P/c1-24-19(33)13(6-10-7-25-12-5-3-2-4-11(10)12)29-39(35,36)37-8-14-16(31)17(32)21(38-14)30-9-26-15-18(30)27-22(23)28-20(15)34/h2-5,7,9,13-14,16-17,21,25,31-32H,6,8H2,1H3,(H,24,33)(H2,29,35,36)(H3,23,27,28,34)/t13-,14+,16+,17+,21+/m0/s1
別名:L-Trp-G
定義日:2016-06-28
最終更新日:2020-06-17
公開日:2017-06-28
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid
6UZ
6UZ
表記:omega-undecylenyl-beta-D-maltopyranoside
組成式:C23 H42 O11
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCCCCCC=C)O[CH]2CO)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C23H42O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h2,14-30H,1,3-13H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1
別名:(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl )-6-undec-10-enoxy-oxan-3-yl]oxy-oxane-3,4,5-triol
定義日:2016-06-29
最終更新日:2020-06-17
公開日:2017-03-22
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-undec-10-enoxy-oxan-3-yl]oxy-oxane-3,4,5-triol

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件を2024-07-31に公開中

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