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CUE
CUE
Name:Coumestrol
Formula:C15 H8 O5
SMILES:O=C3Oc4cc(O)ccc4c2oc1c(ccc(O)c1)c23
InChi:InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Synonyms:3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
Definition date:2009-09-29
Last modified:2020-06-17
Identifier:3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
28U
28U
Name:(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Formula:C15 H26 O
SMILES:OC(/C=C)(CC/C=C(/CC/C=C(C)C)C)C
InChi:InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1
Synonyms:trans-Nerolidol
Definition date:2013-09-10
Last modified:2020-06-17
Release date:2014-01-29
Identifier:(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
292
292
Name:N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMIDE
Formula:C18 H17 N3 O
SMILES:O=C(Nc1cc(nn1)C2CC2)Cc4cc3ccccc3cc4
InChi:InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
Synonyms:PNU-292137 INHIBITOR
Definition date:2004-05-07
Last modified:2020-06-17
Identifier:N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-naphthalen-2-ylacetamide
CV1
CV1
Name:(2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8 ,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^.0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate 8,10-dioxide
Formula:C15 H21 Br N5 O13 P2
SMILES:Brc2nc1c(N)[n+]4cnc1n2C3OC(C(O)C3O)COP(=O)(OP(=O)(O)OCC5OC4C(O)C5O)O
InChi:InChI=1S/C15H20BrN5O13P2/c16-15-19-6-11(17)20-3-18-12(6)21(15)14-10(25)8(23)5(33-14)2-31-36(28,29)34-35(26,27)30-1-4-7(22)9(24)13(20)32-4/h3-5,7-10,13-14,17,22-25H,1-2H2,(H2,26,27,28,29)/p-1/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1
Synonyms:8-BROMO-CYCLIC-ADP-RIBOSE
Definition date:2011-09-07
Last modified:2020-06-17
Identifier:(2R,3R,4S,5R,8R,10R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,8,10,14,15-hexahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-1(24),18,20,22-tetraene 8,10-dioxide (non-preferred name)
299
299
Name:2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE
Formula:C9 H9 O6 P
SMILES:O=P(Oc1c(cc(cc1C=O)C)C=O)(O)O
InChi:InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)
Synonyms:RU78299
Definition date:2003-06-20
Last modified:2020-06-17
Identifier:2,6-diformyl-4-methylphenyl dihydrogen phosphate
29S
29S
Name:Bazedoxifene
Formula:C30 H34 N2 O3
SMILES:Oc1ccc(cc1)c3c(c2cc(O)ccc2n3Cc5ccc(OCCN4CCCCCC4)cc5)C
InChi:InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
Synonyms:1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
Definition date:2013-09-13
Last modified:2020-06-17
Release date:2016-01-13
Identifier:1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
29W
29W
Name:(5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid
Formula:C19 H18 N2 O6 S
SMILES:O=S(=O)(c1ccc(cc1)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C19H18N2O6S/c1-12-3-6-15(7-4-12)28(25,26)20-19(24)17-10-13-9-14(27-2)5-8-16(13)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)
Synonyms:2-(5-METHOXY-2-(TOSYLCARBAMOYL)-1H-INDOL-1-YL)ACETIC ACID
Definition date:2013-09-16
Last modified:2020-06-17
Release date:2014-08-27
Identifier:(5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid
CWH
CWH
Name:[(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimeth yl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate
Formula:C27 H49 N O8
SMILES:C[CH](CCNC(=O)[CH](C)O)CC[CH](O)CC[CH](C)CC[CH](C[CH]1O[CH](O)[CH](C)C(=O)[CH]1C)OC(C)=O
InChi:InChI=1S/C27H49NO8/c1-16(7-10-22(31)11-8-17(2)13-14-28-26(33)20(5)29)9-12-23(35-21(6)30)15-24-18(3)25(32)19(4)27(34)36-24/h16-20,22-24,27,29,31,34H,7-15H2,1-6H3,(H,28,33)/t16-,17+,18-,19+,20+,22+,23+,24-,27+/m1/s1
Synonyms:LC-KA05
Definition date:2017-12-11
Last modified:2020-06-17
Release date:2018-09-19
Identifier:[(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimethyl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate
CX7
CX7
Name:Cotylenol
Formula:C21 H34 O4
SMILES:O(C)CC3(O)C2=CC1(C(=C(CC1)C(C)C)C(O)C(O)C(C2CC3)C)C
InChi:InChI=1S/C21H34O4/c1-12(2)14-6-8-20(4)10-16-15(7-9-21(16,24)11-25-5)13(3)18(22)19(23)17(14)20/h10,12-13,15,18-19,22-24H,6-9,11H2,1-5H3/b16-10+/t13-,15+,18-,19-,20-,21+/m1/s1
Synonyms:(1R,3aS,4R,5R,6R,9aR,10E)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a ,d][8]annulene-1,5,6-triol
Definition date:2011-07-06
Last modified:2020-06-17
Release date:2016-05-04
Identifier:(1R,3aS,4R,5R,6R,9aR,10E)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulene-1,5,6-triol
2BA
2BA
Name:(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide
Formula:C20 H24 N10 O12 P2
SMILES:O=P5(OCC7OC(n1c2ncnc(N)c2nc1)C(O)C7OP(=O)(O)OCC6OC(n3c4ncnc(N)c4nc3)C(O)C6O5)O
InChi:InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Synonyms:bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate
Definition date:2008-01-29
Last modified:2020-06-17
Identifier:(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide
CX9
CX9
Name:3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]PURINE-2,6-DIONE
Formula:C16 H18 N8 O4
SMILES:Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12
InChi:InChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)
Synonyms:BISDIONIN F
Definition date:2011-03-10
Last modified:2020-06-17
Identifier:3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-9H-purin-1-yl)propyl]purine-2,6-dione
CXN
CXN
Name:CLOXACILLIN
Formula:C19 H18 Cl N3 O5 S
SMILES:O=C(O)C3N4C(=O)C(NC(=O)c2c(onc2c1ccccc1Cl)C)C4SC3(C)C
InChi:InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
Synonyms:[3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN
Definition date:2000-08-10
Last modified:2020-06-17
Identifier:(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
2BQ
2BQ
Name:2-hydroxysaclofen
Formula:C9 H12 Cl N O4 S
SMILES:Clc1ccc(cc1)C(O)(CN)CS(=O)(=O)O
InChi:InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1
Synonyms:(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
Definition date:2013-09-19
Last modified:2020-06-17
Release date:2013-12-11
Identifier:(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
2BS
2BS
Name:ethyl 2-amino-1,3-benzothiazole-6-carboxylate
Formula:C10 H10 N2 O2 S
SMILES:CCOC(=O)c1ccc2nc(N)sc2c1
InChi:InChI=1S/C10H10N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12)
Synonyms:2-amino-benzothiazole-6-carboxylic acid ethyl ester
Definition date:2009-11-03
Last modified:2020-06-17
Identifier:ethyl 2-azanyl-1,3-benzothiazole-6-carboxylate
CXR
CXR
Name:CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE
Formula:C15 H21 N5 O13 P2
SMILES:O=P4(OCC5OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C(O)C3O)COP(=O)(O)O4)C(O)C5O)O
InChi:InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/b16-12+/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Synonyms:CYCLIC ADP-RIBOSE
Definition date:2005-10-05
Last modified:2020-06-17
Identifier:(2R,3R,4S,5R,8S,10R,13R,14S,15R,16R,24E)-24-imino-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-triene-3,4,8,10,14,15-hexol 8,10-dioxide (non-preferred name)
2BW
2BW
Name:(S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid
Formula:C8 H20 N O4 P
SMILES:O=P(O)(CCCN)C(OCC)OCC
InChi:InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)
Synonyms:CGP 35348
Definition date:2013-09-19
Last modified:2020-06-17
Release date:2013-12-11
Identifier:(S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid
CXV
CXV
Name:(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolid ine-4-carboxylic acid
Formula:C19 H20 Cl N3 O5 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2Cl)C
InChi:InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15-,17+/m0/s1
Synonyms:CLOXACILLIN open form (1R form)
Definition date:2011-08-17
Last modified:2020-06-17
Identifier:(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
2BY
2BY
Name:phaclofen
Formula:C9 H13 Cl N O3 P
SMILES:Clc1ccc(cc1)C(CP(=O)(O)O)CN
InChi:InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)/t8-/m1/s1
Synonyms:[(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
Definition date:2013-09-19
Last modified:2020-06-17
Release date:2013-12-11
Identifier:[(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
CXX
CXX
Name:3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE
Formula:C19 H23 Cl N2
SMILES:Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C
InChi:InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
Synonyms:3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine
Definition date:2007-06-07
Last modified:2020-06-17
Identifier:3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine
2C0
2C0
Name:baclofen
Formula:C10 H12 Cl N O2
SMILES:Clc1ccc(cc1)C(CN)CC(=O)O
InChi:InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
Synonyms:(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
Definition date:2013-09-19
Last modified:2020-06-17
Release date:2013-12-11
Identifier:(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
2CC
2CC
Name:3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid
Formula:C22 H13 Cl2 N3 O4
SMILES:Clc1cccc2c1ncc2c5c(C(=O)O)nc(C(=O)O)c5c4c3cccc(Cl)c3nc4
InChi:InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)
Synonyms:11,11'-Dichlorochromopyrrolic Acid
Definition date:2009-04-13
Last modified:2020-06-17
Identifier:3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid
CYR
CYR
Name:N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)METHYL]-L-ORNITHINATE
Formula:C9 H19 N4 O4 S
SMILES:O=C(O)C(N)CCCNC(SCC(N)C(=O)O)=[NH2+]
InChi:InChI=1S/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/p+1/t5-,6-/m0/s1
Synonyms:L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE
Definition date:2005-08-04
Last modified:2020-06-17
Identifier:{[(4S)-4-amino-4-carboxybutyl]amino}{[(2R)-2-amino-2-carboxyethyl]sulfanyl}methaniminium
CYZ
CYZ
Name:CYCLOTHIAZIDE
Formula:C14 H16 Cl N3 O4 S2
SMILES:O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C4C3C=CC(C3)C4)N
InChi:InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)/t7-,8+,9-,14-/m0/s1
Synonyms:3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE
Definition date:2002-04-08
Last modified:2020-06-17
Identifier:(3S)-3-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
CZB
CZB
Name:(2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
Formula:C26 H22 Br N3 O4
SMILES:Brc1ccc(cc1)CC5(OO)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O
InChi:InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26-/m0/s1
Synonyms:BR-COELENETERAZINE
Definition date:2003-07-07
Last modified:2020-06-17
Identifier:(2S,8S)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
CZH
CZH
Name:C2-HYDROPEROXY-COELENTERAZINE
Formula:C26 H21 N3 O5
SMILES:O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5
InChi:InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1
Synonyms:8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
Definition date:2000-03-07
Last modified:2020-06-17
Identifier:(2S)-8-benzyl-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one

223790

數據於2024-08-14公開中

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