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0WN
0WN
表記:N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
組成式:C24 H27 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)CCCN(C)C
InChi:InChI=1S/C24H27ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h5-6,10-12,14,16H,3-4,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/t16-/m0/s1
別名:Afatinib, bound form
定義日:2012-07-27
最終更新日:2020-06-17
公開日:2012-08-24
識別子（ID）:N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
0WU
0WU
表記:(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
組成式:C10 H14 O
SMILES:O=C1C(=CCC(C(=C)C)C1)C
InChi:InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1
別名:S-carvone
定義日:2012-08-03
最終更新日:2020-06-17
公開日:2012-08-24
識別子（ID）:(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
0Z6
0Z6
表記:D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
組成式:C25 H36 Cl N6 O3
SMILES:ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[NH2+])N
InChi:InChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/p+1/t19-,20+,21+,22-/m1/s1
別名:FFRCK
定義日:2008-07-30
最終更新日:2020-06-17
識別子（ID）:D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
0ZC
0ZC
表記:(3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
組成式:C23 H25 N3 O5
SMILES:O=C(NC(C(=O)N3C(C(=O)O)Cc2c1ccccc1nc2C3)CC(C)C)c4occc4
InChi:InChI=1S/C23H25N3O5/c1-13(2)10-17(25-21(27)20-8-5-9-31-20)22(28)26-12-18-15(11-19(26)23(29)30)14-6-3-4-7-16(14)24-18/h3-9,13,17,19,24H,10-12H2,1-2H3,(H,25,27)(H,29,30)/t17-,19-/m0/s1
別名:Furoyl-LeusycloTrp
定義日:2008-08-05
最終更新日:2020-06-17
識別子（ID）:(3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
0ZE
0ZE
表記:[[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-b enzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium
組成式:C29 H38 N7 O3 S
SMILES:O=C4N1C(CCC1C(=O)NC(CCCNC(=[NH2+])N)C(O)c2nc3ccccc3s2)CCC4(N)Cc5ccccc5
InChi:InChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/p+1/t19-,21+,22+,24+,29+/m1/s1
別名:MOL-168
定義日:2008-08-05
最終更新日:2020-06-17
識別子（ID）:amino{[(4S,5S)-4-({[(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizin-3-yl]carbonyl}amino)-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]amino}methaniminium (non-preferred name)
115
115
表記:(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
組成式:C24 H26 F N O4
SMILES:c12ccccc1n(c(c2c3ccc(cc3)F)C=CC(CC(O)CC(=O)O)O)C(C)C
InChi:InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1
別名:FLUVASTATIN
定義日:2001-01-16
最終更新日:2020-06-17
識別子（ID）:(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
11D
11D
表記:11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid
組成式:C23 H34 N2 O4 S
SMILES:O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc12)N(C)C
InChi:InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)
別名:11-(Dansylamino)undecanoic acid
定義日:2010-07-20
最終更新日:2020-06-17
識別子（ID）:11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid
11W
11W
表記:(4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid
組成式:C20 H21 N3 O4
SMILES:O=C(O)C(N)CC(C(=O)O)C/C=C/c2ccc(/N=N/c1ccccc1)cc2
InChi:InChI=1S/C20H21N3O4/c21-18(20(26)27)13-15(19(24)25)6-4-5-14-9-11-17(12-10-14)23-22-16-7-2-1-3-8-16/h1-5,7-12,15,18H,6,13,21H2,(H,24,25)(H,26,27)/b5-4+,23-22+/t15-,18+/m1/s1
別名:trans-GluAzo
定義日:2012-10-01
最終更新日:2020-06-17
公開日:2013-09-25
識別子（ID）:(4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid
13X
13X
表記:benzene-1,3,5-triol
組成式:C6 H6 O3
SMILES:Oc1cc(O)cc(O)c1
InChi:InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
別名:Phloroglucinol
定義日:2012-10-05
最終更新日:2020-06-17
公開日:2012-10-19
識別子（ID）:benzene-1,3,5-triol
141
141
表記:Oxypurinol
組成式:C5 H4 N4 O2
SMILES:O=C1N=C2C(C(=O)N1)=CNN2
InChi:InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
別名:Alloxanthine
定義日:2001-08-21
最終更新日:2020-06-17
識別子（ID）:1H-pyrazolo[3,4-d]pyrimidine-4,6(2H,5H)-dione
143
143
表記:S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE
組成式:C8 H13 N3 O5 S
SMILES:O=C(O)C(C=1ONC(SCC(N)C(=O)O)C=1)N
InChi:InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5+,6-/m0/s1
別名:2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZOL-3-YLSULFANYL]-PROPIONIC ACID
定義日:2001-09-05
最終更新日:2020-06-17
識別子（ID）:S-{(3R)-5-[(S)-amino(carboxy)methyl]-2,3-dihydroisoxazol-3-yl}-L-cysteine
15M
15M
表記:(5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMIDE
組成式:C25 H37 N O4
SMILES:O=C(NCC)CCC/C=CCC2C(/C=C/C(O)CCc1ccccc1)C(O)CC2O
InChi:InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1
別名:BIMATOPROST
定義日:2005-12-07
最終更新日:2020-06-17
識別子（ID）:(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide
15U
15U
表記:(2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid
組成式:C23 H36 N6 O5 S
SMILES:O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cccc2c3NCC(C)C2)CCCNC(=[N@H])N
InChi:InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15+,17+,18-/m1/s1
別名:S-argatroban
定義日:2012-10-16
最終更新日:2020-06-17
公開日:2013-03-13
識別子（ID）:(2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid
15W
15W
表記:7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
組成式:C16 H12 O4
SMILES:O=C1c3c(OC(=C1)c2ccc(OC)cc2)cc(O)cc3
InChi:InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
別名:7-hydroxy-4'-methoxyflavone
定義日:2012-10-18
最終更新日:2020-06-17
公開日:2012-10-26
識別子（ID）:7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
16D
16D
表記:HEXANE-1,6-DIAMINE
組成式:C6 H16 N2
SMILES:NCCCCCCN
InChi:InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
別名:1,6-DIAMINOHEXANE
定義日:2004-08-18
最終更新日:2020-06-17
識別子（ID）:hexane-1,6-diamine
16S
16S
表記:2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
組成式:C15 H10 O4
SMILES:O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cccc3
InChi:InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
別名:3',4'-Dihydroxyflavone
定義日:2012-10-22
最終更新日:2020-06-17
公開日:2012-10-26
識別子（ID）:2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
17E
17E
表記:5-methylcytosine
組成式:C5 H7 N3 O
SMILES:O=C1N=C(N)C(=CN1)C
InChi:InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
別名:4-amino-5-methylpyrimidin-2(1H)-one
定義日:2013-03-18
最終更新日:2020-06-17
公開日:2014-09-17
識別子（ID）:4-amino-5-methylpyrimidin-2(1H)-one
17R
17R
表記:(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
組成式:C20 H19 F4 N5 O2 S
SMILES:FC(F)(F)c1cc(F)ccc1N2CC(N(CC2)S(=O)(=O)c4cccc(n3ncnc3)c4)C
InChi:InChI=1S/C20H19F4N5O2S/c1-14-11-27(19-6-5-15(21)9-18(19)20(22,23)24)7-8-29(14)32(30,31)17-4-2-3-16(10-17)28-13-25-12-26-28/h2-6,9-10,12-14H,7-8,11H2,1H3/t14-/m1/s1
別名:(R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine
定義日:2009-05-15
最終更新日:2020-06-17
識別子（ID）:(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
17Z
17Z
表記:2-methylnaphthalene-1,4-diol
組成式:C11 H10 O2
SMILES:Oc2c1ccccc1c(O)c(c2)C
InChi:InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3
別名:Menadione, bound form
定義日:2012-10-31
最終更新日:2020-06-17
公開日:2013-03-06
識別子（ID）:2-methylnaphthalene-1,4-diol
18J
18J
表記:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide
組成式:C18 H21 N O3 S
SMILES:O=S(=O)(Nc1ccc(cc1)C=Cc2cc(c(O)c(c2)C)C)CC
InChi:InChI=1S/C18H21NO3S/c1-4-23(21,22)19-17-9-7-15(8-10-17)5-6-16-11-13(2)18(20)14(3)12-16/h5-12,19-20H,4H2,1-3H3/b6-5+
別名:(E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMIDE, bound form
定義日:2012-11-01
最終更新日:2020-06-17
公開日:2013-12-04
識別子（ID）:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide
18L
18L
表記:(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
組成式:C21 H39 O7 P
SMILES:O=P(OCC(O)COC(=O)CCCCCCCC=C/CC=C/CCCCC)(O)O
InChi:InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-/t20-/m1/s1
別名:D (+)-sn-1-O-linoleoyl-glyceryl-3-phosphate
定義日:2011-01-26
最終更新日:2020-06-17
識別子（ID）:(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
18N
18N
表記:1H-benzo[de]isoquinoline-1,3(2H)-dione
組成式:C12 H7 N O2
SMILES:O=C2c1c3c(ccc1)cccc3C(=O)N2
InChi:InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)
別名:1,8-NAPHTHALIMIDE
定義日:2008-10-28
最終更新日:2020-06-17
識別子（ID）:1H-benzo[de]isoquinoline-1,3(2H)-dione
18T
18T
表記:[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate
組成式:C16 H26 N2 O15 P2
SMILES:O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)C)O)O)C
InChi:InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1
別名:dTDP-6-deoxy-d-allose
定義日:2012-11-05
最終更新日:2020-06-17
識別子（ID）:[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
7LB
7LB
表記:(E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine
組成式:C17 H20 N2 O
SMILES:CNC(C[C@H]=Cc1cncc(c1)Oc2ccccc2)C
InChi:InChI=1S/C17H20N2O/c1-14(18-2)7-6-8-15-11-17(13-19-12-15)20-16-9-4-3-5-10-16/h3-6,8-14,18H,7H2,1-2H3/b8-6+/t14-/m0/s1
別名:(2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine
定義日:2016-11-09
最終更新日:2020-06-17
公開日:2016-11-30
識別子（ID）:(2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine
7MI
7MI
表記:methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene) -5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate
組成式:C26 H34 O8
SMILES:COC(=O)[C]1(C)OC(=O)[CH]2[C]3(C)[CH](O)C(=O)[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3CC(=C)[C]2(C)C1=O
InChi:InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,16-18,29H,1,9-11H2,2-8H3/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1
別名:methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,6,8-tetraoxohexadecahydro-2H-n aphtho[1,2-h]isochromene-2-carboxylate
定義日:2016-12-06
最終更新日:2020-06-17
公開日:2017-07-26
識別子（ID）:methyl (2~{S},4~{a}~{R},4~{b}~{S},5~{S},6~{a}~{S},10~{a}~{S},10~{b}~{S},12~{a}~{S})-2,4~{b},7,7,10~{a},12~{a}-hexamethyl-12-methylidene-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-5,6~{a},9,10,10~{b},11-hexahydro-4~{a}~{H}-naphtho[1,2-h]isochromene-2-carboxylate

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件を2024-07-31に公開中

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