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4O6
4O6
表記:(E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
組成式:C19 H24 Cl N3 O5 S
SMILES:O=C(N1CCOCC1)C(N3C(=O)C(NS(=O)(=O)C=Cc2ccc(Cl)cc2)CC3)C
InChi:InChI=1S/C19H24ClN3O5S/c1-14(18(24)22-9-11-28-12-10-22)23-8-6-17(19(23)25)21-29(26,27)13-7-15-2-4-16(20)5-3-15/h2-5,7,13-14,17,21H,6,8-12H2,1H3/b13-7+/t14-,17-/m0/s1
別名:GTC000406
定義日:2015-02-13
最終更新日:2020-06-17
公開日:2015-09-30
識別子（ID）:(E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
4O7
4O7
表記:(5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol
組成式:C28 H30 N4 O3
SMILES:O1C2n6c4c3n(C1(C(C(C2)NC)OC)C)c8c(c3C7C(c4c5ccccc56)C(NC7)O)cccc8
InChi:InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,16-17,20,23,26-27,29-30,33H,12-13H2,1-3H3/t16-,17-,20-,23-,26-,27-,28+/m1/s1
別名:staurosporine
定義日:2015-04-27
最終更新日:2020-06-17
公開日:2016-03-09
識別子（ID）:(5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol
G9P
G9P
表記:(11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoquinoline-10-sulfonic acid
組成式:C15 H11 N O5 S
SMILES:O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[CH](c2c1)c34
InChi:InChI=1S/C15H11NO5S/c17-15-9-2-1-3-13-14(9)11(7-16-15)10-6-8(22(18,19)20)4-5-12(10)21-13/h1-6,11H,7H2,(H,16,17)(H,18,19,20)/t11-/m1/s1
別名:1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H)-one-10-sulphonic acid
定義日:2009-11-03
最終更新日:2020-06-17
4OP
4OP
表記:(2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
組成式:C7 H14 N O3
SMILES:O=C(O)C1[N+](C)(C)CC(O)C1
InChi:InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1
別名:CIS-4OH-D-PROLINE BETAINE
定義日:2013-01-30
最終更新日:2020-06-17
公開日:2013-02-08
識別子（ID）:(2R,4R)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
GA3
GA3
表記:GIBBERELLIN A3
組成式:C19 H22 O6
SMILES:O=C(O)C5C21CC(O)(C(=C)C1)CCC2C34OC(=O)C(C)(C(O)C=C3)C45
InChi:InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
別名:(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epo xymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
定義日:2008-09-04
最終更新日:2020-06-17
識別子（ID）:(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
4OX
4OX
表記:4-OXODECANEDIOIC ACID
組成式:C10 H16 O5
SMILES:O=C(O)CCC(=O)CCCCCC(=O)O
InChi:InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)
別名:4-OXOSEBACIC ACID
定義日:2001-08-01
最終更新日:2020-06-17
識別子（ID）:4-oxodecanedioic acid
GAB
GAB
表記:3-AMINOBENZOIC ACID
組成式:C7 H7 N O2
SMILES:O=C(O)c1cc(N)ccc1
InChi:InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
別名:GABACULINE
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:3-aminobenzoic acid
4P4
4P4
表記:8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
組成式:C22 H20 F N5 O2
SMILES:c1c(F)cccc1c5nc2c(c(cnc2N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5
InChi:InChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29)
別名:GNE-495
定義日:2015-04-30
最終更新日:2020-06-17
公開日:2015-09-02
識別子（ID）:8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
4P6
4P6
表記:(3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
組成式:C15 H14 N2 S
SMILES:c1cncc(c1)C=2/C(CCCN=2)=C/c3cccs3
InChi:InChI=1S/C15H14N2S/c1-5-13(11-16-7-1)15-12(4-2-8-17-15)10-14-6-3-9-18-14/h1,3,5-7,9-11H,2,4,8H2/b12-10+
別名:2-thiophenylmethylene anabaseine
定義日:2015-04-30
最終更新日:2020-06-17
公開日:2015-05-13
識別子（ID）:(3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
4P7
4P7
表記:(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
組成式:C15 H15 N3
SMILES:c1cc(cnc1)C=3C(=Cc2ccnc2)CCCN=3
InChi:InChI=1S/C15H15N3/c1-4-14(11-16-6-1)15-13(3-2-7-18-15)9-12-5-8-17-10-12/h1,4-6,8-11,17H,2-3,7H2/b13-9+
別名:3-pyrrolylmethylene anabaseine
定義日:2015-04-30
最終更新日:2020-06-17
公開日:2015-05-13
識別子（ID）:(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
GAJ
GAJ
表記:N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE
組成式:C14 H9 N5 O4 S
SMILES:O=S(=O)(/N=C1/NN=NN1)c3cc2C(=O)c4c(Oc2cc3)cccc4
InChi:InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)
別名:N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE
定義日:2005-10-24
最終更新日:2020-06-17
識別子（ID）:N-(1,4-dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide
4PO
4PO
表記:alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone
組成式:C10 H14 N2 O2
SMILES:CC(C)(C)[N+]([O-])=Cc1cc[n+]([O-])cc1
InChi:InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-
別名:4-POBN
定義日:2010-01-21
最終更新日:2020-06-17
識別子（ID）:N-tert-butyl-1-(1-oxidanidylpyridin-1-ium-4-yl)methanimine oxide
4PT
4PT
表記:(2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE
組成式:C17 H36 O22 P4
SMILES:O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O
InChi:InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1
別名:DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
定義日:2004-06-21
最終更新日:2020-06-17
識別子（ID）:(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butanoate
4PW
4PW
表記:Levoglucosan
組成式:C6 H10 O5
SMILES:OC1C(C2OC(C1O)OC2)O
InChi:InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
別名:(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
定義日:2015-05-05
最終更新日:2020-06-17
公開日:2015-09-16
識別子（ID）:(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)
4Q1
4Q1
表記:fumitremorgen B
組成式:C27 H33 N3 O5
SMILES:COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCCC3C(N4C5C=C(/C)C)=O)O)O)CC=C(C)C
InChi:InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
別名:(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a- octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
定義日:2015-05-07
最終更新日:2020-06-17
公開日:2015-11-04
識別子（ID）:(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
5IQ
5IQ
表記:ISOQUINOLIN-5-AMINE
組成式:C9 H8 N2
SMILES:n2ccc1c(cccc1N)c2
InChi:InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
別名:5-AMINOISOQUINOLINE
定義日:2005-11-18
最終更新日:2020-06-17
識別子（ID）:isoquinolin-5-amine
KV4
KV4
表記:5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine
組成式:C27 H31 Cl N6 O3 S
SMILES:C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc4ccc(cc4)c5ccc(cc5)Cl
InChi:InChI=1S/C27H31ClN6O3S/c28-20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-30-11-1-2-12-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-10,15-16,21,23-24,27,30,35-36H,1-2,11-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
別名:SGC8158
定義日:2019-01-18
最終更新日:2020-06-17
公開日:2019-01-30
識別子（ID）:5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine
5J6
5J6
表記:methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
組成式:C20 H18 Br F N4 O3 S
SMILES:Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4
InChi:InChI=1S/C20H18BrFN4O3S/c1-28-20(27)16-15(11-26-5-7-29-8-6-26)24-18(19-23-4-9-30-19)25-17(16)13-3-2-12(22)10-14(13)21/h2-4,9-10H,5-8,11H2,1H3
別名:NVR10-001E2
定義日:2015-09-29
最終更新日:2020-06-17
公開日:2015-12-09
識別子（ID）:methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
5JK
5JK
表記:7alpha-hydroxycholesterol
組成式:C27 H46 O2
SMILES:CC34CCC2C1(CCC(O)CC1=CC(C2C3CCC4C(C)CCCC(C)C)O)C
InChi:InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
別名:(3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol
定義日:2015-10-02
最終更新日:2020-06-17
公開日:2016-04-13
識別子（ID）:(3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol
5JO
5JO
表記:2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)
組成式:C13 H16 N5 O7 P
SMILES:O(CC1C(O)C(OCC#C)C(O1)n2c3c(nc2)c(N)ncn3)P(O)(O)=O
InChi:InChI=1S/C13H16N5O7P/c1-2-3-23-10-9(19)7(4-24-26(20,21)22)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19H,3-4H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1
別名:2'-Propargyl-Adenosine
定義日:2015-10-02
最終更新日:2020-06-17
公開日:2015-12-02
識別子（ID）:2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)
5KO
5KO
表記:(3R)-3-hydroxybutanal
組成式:C4 H8 O2
SMILES:O=CCC(C)O
InChi:InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1
別名:Faropenem adduct
定義日:2015-10-13
最終更新日:2020-06-17
公開日:2016-10-26
識別子（ID）:(3R)-3-hydroxybutanal
5KY
5KY
表記:2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid
組成式:C16 H14 F3 N3 O3
SMILES:c1(c(cc(cc1)C)NC(=O)Nc2ccc(C(F)(F)F)cc2N)C(O)=O
InChi:InChI=1S/C16H14F3N3O3/c1-8-2-4-10(14(23)24)13(6-8)22-15(25)21-12-5-3-9(7-11(12)20)16(17,18)19/h2-7H,20H2,1H3,(H,23,24)(H2,21,22,25)
別名:BF174
定義日:2015-10-15
最終更新日:2020-06-17
公開日:2016-10-26
識別子（ID）:2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid
5L8
5L8
表記:(2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
組成式:C14 H15 Cl2 N3 O
SMILES:O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
InChi:InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m1/s1
別名:R-desthio-prothioconazole
定義日:2015-10-19
最終更新日:2020-06-17
公開日:2016-02-10
識別子（ID）:(2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
5LN
5LN
表記:chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium
組成式:C2 H8 Cl O4 Ru
SMILES:OC[Ru](O)(O)(Cl)CO
InChi:InChI=1S/2CH3O.ClH.2H2O.Ru/c2*1-2
別名:Ru(CO)2Cl(OH2)2
定義日:2015-10-20
最終更新日:2020-06-17
公開日:2016-10-26
識別子（ID）:chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium
5LU
5LU
表記:Prochloraz
組成式:C15 H16 Cl3 N3 O2
SMILES:CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n2ccnc2
InChi:InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
別名:~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide
定義日:2015-10-21
最終更新日:2020-06-17
公開日:2016-02-10
識別子（ID）:~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide

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