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XOC
XOC
表記:N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide
組成式:C19 H21 N3 O S
SMILES:O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24
InChi:InChI=1S/C19H21N3OS/c23-19(14-21-12-6-1-7-13-21)20-22-15-8-2-4-10-17(15)24-18-11-5-3-9-16(18)22/h2-5,8-11H,1,6-7,12-14H2,(H,20,23)
別名:FD44
定義日:2015-07-27
最終更新日:2021-03-01
公開日:2017-01-25
識別子（ID）:N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide
TCI
TCI
表記:(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
組成式:C21 H30 O2
SMILES:CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1
InChi:InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
別名:Tetrahydrocannabinol
定義日:2010-02-23
最終更新日:2021-03-01
識別子（ID）:(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]isochromen-1-ol
RPR
RPR
表記:3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER
組成式:C27 H30 N4 O3
SMILES:O=C(OC)C(Cc1cc(C(=[N@H])N)ccc1)C(NC(=O)c3ccc(c2cccc(c2)CN)cc3)C
InChi:InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
別名:RPR128515
定義日:2000-05-22
最終更新日:2021-03-01
識別子（ID）:methyl (2R,3R)-3-({[3'-(aminomethyl)biphenyl-4-yl]carbonyl}amino)-2-(3-carbamimidoylbenzyl)butanoate
X8W
X8W
表記:(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
組成式:C15 H12 O5
SMILES:O=C(c1c(O)cc(O)cc1O)C=Cc2ccc(O)cc2
InChi:InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H
別名:NARINGENIN CHALCONE
定義日:2014-04-24
最終更新日:2021-03-01
公開日:2015-04-08
識別子（ID）:(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
TCU
TCU
表記:5-HEXYL-2-(2-METHYLPHENOXY)PHENOL
組成式:C19 H24 O2
SMILES:O(c1c(cccc1)C)c2ccc(cc2O)CCCCCC
InChi:InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3
別名:2-(O-TOLYLOXY)-5-HEXYLPHENOL
定義日:2010-01-10
最終更新日:2021-03-01
識別子（ID）:5-hexyl-2-(2-methylphenoxy)phenol
SY2
SY2
表記:N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine
組成式:C24 H41 N5 O6
SMILES:O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCCC1)C(C)C)C(C)C)C(C)C
InChi:InChI=1S/C24H41N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h10-11,13-17,19-20H,7-9,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/t16-,17+,19+,20+/m1/s1
別名:Syringolin B
定義日:2009-03-30
最終更新日:2021-03-01
識別子（ID）:N-{[(1S)-2-methyl-1-{[(3E,5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine
Z84
Z84
表記:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
組成式:C26 H30 N6 O2 S
SMILES:Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccncc4)n3)C(C)(C)C
InChi:InChI=1S/C26H30N6O2S/c1-18-5-7-21(8-6-18)32-23(15-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-14-34-16-19-9-12-27-13-10-19/h5-10,12-13,15,17H,11,14,16H2,1-4H3,(H2,28,29,30,33)
別名:1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-4-ylmethoxy)ethyl)thiazol-2-yl)urea
定義日:2010-01-24
最終更新日:2021-03-01
識別子（ID）:1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea
S4E
S4E
表記:N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
組成式:C24 H30 N6 O3
SMILES:COc1cc2ncnc(Nc3cnc(OCCC4CC4)nc3)c2cc1OCC5CCNCC5
InChi:InChI=1S/C24H30N6O3/c1-31-21-11-20-19(10-22(21)33-14-17-4-7-25-8-5-17)23(29-15-28-20)30-18-12-26-24(27-13-18)32-9-6-16-2-3-16/h10-13,15-17,25H,2-9,14H2,1H3,(H,28,29,30)
別名:~{N}-[2-(2-cyclopropylethoxy)pyrimidin-5-yl]-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
定義日:2020-11-06
最終更新日:2021-03-01
公開日:2021-03-03
識別子（ID）:~{N}-[2-(2-cyclopropylethoxy)pyrimidin-5-yl]-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
Z85
Z85
表記:1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
組成式:C27 H31 N5 O2 S
SMILES:Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccccc4)n3)C(C)(C)C
InChi:InChI=1S/C27H31N5O2S/c1-19-10-12-22(13-11-19)32-24(16-23(31-32)27(2,3)4)29-25(33)30-26-28-21(18-35-26)14-15-34-17-20-8-6-5-7-9-20/h5-13,16,18H,14-15,17H2,1-4H3,(H2,28,29,30,33)
別名:1-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
定義日:2010-01-24
最終更新日:2021-03-01
識別子（ID）:1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea
WSK
WSK
表記:(2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL
組成式:C17 H18 Br2 N2 O
SMILES:Brc3cc2c1cc(Br)ccc1n(c2cc3)CC(O)CN(C)C
InChi:InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1
別名:(S)-WISKOSTATIN
定義日:2004-06-01
最終更新日:2021-03-01
識別子（ID）:(2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol
Z86
Z86
表記:(4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbamoyl)amino]-3-tert-butyl-1H-pyrazol-1-yl}phenyl)acetic acid
組成式:C28 H31 N5 O4 S
SMILES:CC(C)(C)c1cc(NC(=O)Nc2scc(CCOCc3ccccc3)n2)n(n1)c4ccc(CC(O)=O)cc4
InChi:InChI=1S/C28H31N5O4S/c1-28(2,3)23-16-24(33(32-23)22-11-9-19(10-12-22)15-25(34)35)30-26(36)31-27-29-21(18-38-27)13-14-37-17-20-7-5-4-6-8-20/h4-12,16,18H,13-15,17H2,1-3H3,(H,34,35)(H2,29,30,31,36)
別名:2-(4-(5-(3-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)ureido)-3-tert-butyl-1H-pyrazol-1-yl)phenyl)acetic acid
定義日:2010-01-24
最終更新日:2021-03-01
識別子（ID）:2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]ethanoic acid
WA1
WA1
表記:1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea
組成式:C9 H8 N4 O S
SMILES:O=C(Nc1ccccc1)Nc2snnc2
InChi:InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
別名:THIDIAZURON
定義日:2011-07-29
最終更新日:2021-03-01
識別子（ID）:1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea
ZRA
ZRA
表記:BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE
組成式:C18 H28 F N5 O4
SMILES:FCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCNC(N)N)C
InChi:InChI=1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/t12-,14-/m0/s1
別名:benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate
TRW
TRW
表記:TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL
組成式:C17 H18 N4 O2
SMILES:O=CC(N)Cc2c1ccc(c(O)c1nc2)NNc3ccccc3
InChi:InChI=1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/t12-/m0/s1
別名:PHENYLHYDRAZINE ADDUCT
定義日:2002-08-19
最終更新日:2021-03-01
識別子（ID）:(2S)-2-amino-3-[7-hydroxy-6-(2-phenylhydrazino)-1H-indol-3-yl]propanal
RCB
RCB
表記:4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside
組成式:C24 H35 N O18
SMILES:[O-][N+](=O)c4ccc(OC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)cc4
InChi:InChI=1S/C24H35NO18/c26-5-10-13(29)14(30)17(33)23(39-10)42-21-12(7-28)41-24(19(35)16(21)32)43-20-11(6-27)40-22(18(34)15(20)31)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1
別名:p-nitrophenyl beta-D-cellotrioside
定義日:2009-10-23
最終更新日:2021-03-01
識別子（ID）:4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside
ULI
ULI
表記:tetracontane
組成式:C40 H82
SMILES:C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
別名:n-Tetracontane
定義日:2011-08-18
最終更新日:2021-03-01
識別子（ID）:tetracontane
RCC
RCC
表記:3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid
組成式:C35 H38 N4 O7
SMILES:O=C5C(C=C)=C(C(=CC4=N/C(=C2c1nc(c(c1C(=O)C2C(=O)OC)C)Cc3c(c(c(C=O)n3)C)CC)C(CCC(=O)O)C4C)N5)C
InChi:InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/s1
別名:Red chlorophyll catabolite
定義日:2010-04-02
最終更新日:2021-03-01
識別子（ID）:3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid
5VO
5VO
表記:6-oxidanylidene-6-phenyl-hexanoic acid
組成式:C12 H14 O3
SMILES:OC(=O)CCCCC(=O)c1ccccc1
InChi:InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)
別名:5-Benzoylpentanoic Acid
定義日:2015-12-10
最終更新日:2021-03-01
公開日:2015-12-23
識別子（ID）:6-oxidanylidene-6-phenyl-hexanoic acid
YOL
YOL
表記:[[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
組成式:C21 H14 Fe N2 O4
SMILES:O=C(O)c6ccc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6
InChi:InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25
別名:SALOPHEN-10-CARBOXYLATE IRON CHELATE
定義日:2005-03-09
最終更新日:2021-03-01
識別子（ID）:[3,4-bis({[2-(hydroxy-kappaO)phenyl]methylidene}amino-kappaN)benzoato(2-)]iron(2+)
YOM
YOM
表記:2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
組成式:C20 H14 Fe N2 O2
SMILES:O1c6c(C=[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)cccc6
InChi:InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24
別名:SALOPHEN IRON CHELATE
定義日:2005-03-15
最終更新日:2021-03-01
識別子（ID）:[2,2'-{benzene-1,2-diylbis[(nitrilo-kappaN)methylylidene]}diphenolato(2-)-kappaO]iron(2+)
XPE
XPE
表記:3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL
組成式:C20 H42 O11
SMILES:O(CCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO
InChi:InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2
別名:DECAETHYLENE GLYCOL
定義日:2004-06-23
最終更新日:2021-03-01
識別子（ID）:3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol
VF1
VF1
表記:(2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol
組成式:C28 H32 N2 O2
SMILES:C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C5(C6)C)c7ccccc7)OC
InChi:InChI=1S/C28H32N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3/t22-,23-,24+,25+,26-,27+,28+/m1/s1
別名:BU72
定義日:2020-08-05
最終更新日:2021-03-01
公開日:2021-02-10
識別子（ID）:(2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol
TS2
TS2
表記:2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID
組成式:C27 H47 N9 O10 S2
SMILES:O=C(O)C(N)CCC(=O)NC1C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)C(NC(=O)CCC(C(=O)O)N)CSSC1
InChi:InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1
別名:RING WITH GLUTATHIONE AND SPERMIDINE
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaazacyclotetracosane-4,23-diyl]diimino}bis(2-amino-5-oxopentanoic acid) (non-preferred name)
XPG
XPG
表記:7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
組成式:C20 H34 O5
SMILES:O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC
InChi:InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
別名:Prostaglandin E1
定義日:2013-09-17
最終更新日:2021-03-01
公開日:2014-09-10
識別子（ID）:(11alpha,12alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oic acid
WAD
WAD
表記:(10R)-10-hydroxyoctadecanoic acid
組成式:C18 H36 O3
SMILES:C(CCCCC(CCCCCCCCC(O)=O)O)CCC
InChi:InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1
別名:(R)-10-Hydroxystearic acid
定義日:2020-10-05
最終更新日:2021-03-01
公開日:2021-01-06
識別子（ID）:(10R)-10-hydroxyoctadecanoic acid

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