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PXB
PXB
Name:parecoxib
Formula:C19 H18 N2 O4 S
SMILES:O=C(NS(=O)(=O)c3ccc(c2c(onc2c1ccccc1)C)cc3)CC
InChi:InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
Synonyms:N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
Definition date:2008-06-17
Last modified:2020-06-17
Identifier:N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
PXD
PXD
Name:2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
Formula:C16 H14 F5 N5 O5 S
SMILES:FC(F)(F)c1cccc(OCC(F)F)c1S(=O)(=O)Nc2nc3c(OC)cnc(OC)n3n2
InChi:InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
Synonyms:Penoxsulam
Definition date:2014-06-05
Last modified:2020-06-17
Release date:2018-02-14
Identifier:2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
PXN
PXN
Name:(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol
Formula:C17 H36 O8
SMILES:O(CC(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C
InChi:InChI=1S/C17H36O8/c1-13(18)5-22-9-17(10-23-6-14(2)19,11-24-7-15(3)20)12-25-8-16(4)21/h13-16,18-21H,5-12H2,1-4H3/t13-,14-,15-,16+/m1/s1
Synonyms:PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH)
Definition date:2010-04-21
Last modified:2020-06-17
Identifier:(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol
PY5
PY5
Name:2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID
Formula:C13 H21 N2 O7 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC
InChi:InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
Synonyms:VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID
Definition date:1999-08-18
Last modified:2020-06-17
Identifier:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-norvaline
PY6
PY6
Name:2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID
Formula:C14 H23 N2 O7 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCC
InChi:InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1
Synonyms:VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID
Definition date:1999-08-18
Last modified:2020-06-17
Identifier:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-norleucine
PYV
PYV
Name:4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
Formula:C16 H13 Br N2 O2 S
SMILES:Brc2c1c(cccc1)c(cc2)S(=O)(=O)NCc3ncccc3
InChi:InChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2
Synonyms:Pyrabactin
Definition date:2010-06-09
Last modified:2020-06-17
Identifier:4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
5FC
5FC
Name:5-FORMYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
Formula:C10 H14 N3 O8 P
SMILES:O=CC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N
InChi:InChI=1S/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Synonyms:2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE
Definition date:2004-04-06
Last modified:2020-06-17
Identifier:2'-deoxy-5-formylcytidine 5'-(dihydrogen phosphate)
5FR
5FR
Name:4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe ridin-4-yl)benzamide
Formula:C30 H34 Cl N7 O3
SMILES:O=C(N)CCc1cc(cc(Cl)c1)n5nc(c2c5cc(nc2)Nc4ccc(C(=O)NC3CCN(C)CC3)cc4OC)C
InChi:InChI=1S/C30H34ClN7O3/c1-18-24-17-33-29(16-26(24)38(36-18)23-13-19(4-7-28(32)39)12-21(31)15-23)35-25-6-5-20(14-27(25)41-3)30(40)34-22-8-10-37(2)11-9-22/h5-6,12-17,22H,4,7-11H2,1-3H3,(H2,32,39)(H,33,35)(H,34,40)
Synonyms:4-{1-[3-(2-carbamoyl-ethyl)-5-chloro-phenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-ylamino}-3-methoxy-N-(1-methyl-piperi din-4-yl)-benzamide
Definition date:2008-06-16
Last modified:2020-06-17
Identifier:4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
5G9
5G9
Name:4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
Formula:C17 H11 Cl N4 S
SMILES:n1c(ccc2ncccc12)c4c(c3cc(Cl)ccc3)nc(N)s4
InChi:InChI=1S/C17H11ClN4S/c18-11-4-1-3-10(9-11)15-16(23-17(19)22-15)14-7-6-12-13(21-14)5-2-8-20-12/h1-9H,(H2,19,22)
Synonyms:GW780159X
Definition date:2015-09-22
Last modified:2020-06-17
Release date:2015-09-30
Identifier:4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
5H5
5H5
Name:(2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide
Formula:C19 H22 N6 O3
SMILES:C(=O)(C(C)Oc4ccc3c1n(cc(n1)c2n(C(C)C)ncn2)CCOc3c4)N
InChi:InChI=1S/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/m0/s1
Synonyms:GDC-0326
Definition date:2015-09-24
Last modified:2020-06-17
Release date:2016-01-27
Identifier:(2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide
5HM
5HM
Name:5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
Formula:C10 H16 N3 O9 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)CO)C(O)C2O
InChi:InChI=1S/C10H16N3O9P/c11-8-4(2-14)1-13(10(17)12-8)9-7(16)6(15)5(22-9)3-21-23(18,19)20/h1,5-7,9,14-16H,2-3H2,(H2,11,12,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
Synonyms:5-hydroxymethylcytidine 5'-monophosphate
Definition date:2014-01-22
Last modified:2020-06-17
Release date:2014-06-25
Identifier:5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
5HV
5HV
Name:N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide
Formula:C36 H38 F4 N4 O2 S
SMILES:CCN(CC)CCN(Cc2ccc(c1ccc(C(F)(F)F)cc1)cc2)C(=O)CN3C(=NC(C4=C3CCC4)=O)SCc5ccc(cc5)F
InChi:InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
Synonyms:Darapladib
Definition date:2015-09-28
Last modified:2020-06-17
Release date:2016-06-15
Identifier:N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide
5I5
5I5
Name:7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
Formula:C11 H13 I N4 O3
SMILES:Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)C)N
InChi:InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
Synonyms:5'-DEOXY-5-IODOTUBERCIDIN
Definition date:2006-10-20
Last modified:2020-06-17
Identifier:7-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine
5ID
5ID
Name:(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL
Formula:C11 H13 I N4 O4
SMILES:Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
InChi:InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
Synonyms:5-IODOTUBERCIDIN
Definition date:2005-10-16
Last modified:2020-06-17
Identifier:5-iodo-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
5J6
5J6
Name:methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
Formula: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
Synonyms:NVR10-001E2
Definition date:2015-09-29
Last modified:2020-06-17
Release date:2015-12-09
Identifier:methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
5JK
5JK
Name:7alpha-hydroxycholesterol
Formula: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
Synonyms:(3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol
Definition date:2015-10-02
Last modified:2020-06-17
Release date:2016-04-13
Identifier:(3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol
5JO
5JO
Name:2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)
Formula: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
Synonyms:2'-Propargyl-Adenosine
Definition date:2015-10-02
Last modified:2020-06-17
Release date:2015-12-02
Identifier:2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)
9KL
9KL
Name:(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
Formula:C16 H14 O3
SMILES:c1cc(C(C)C(=O)O)cc(c1)C(=O)c2ccccc2
InChi:InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
Synonyms:Dexketoprofen
Definition date:2018-05-21
Last modified:2020-06-17
Release date:2019-03-13
Identifier:(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
9KU
9KU
Name:5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
Formula:C21 H19 N3 O6
SMILES:C4(NC(C1CCCN1C(=O)COc3cccc2ccccc23)=NC(=C4O)C(O)=O)=O
InChi:InChI=1S/C21H19N3O6/c25-16(11-30-15-9-3-6-12-5-1-2-7-13(12)15)24-10-4-8-14(24)19-22-17(21(28)29)18(26)20(27)23-19/h1-3,5-7,9,14,26H,4,8,10-11H2,(H,28,29)(H,22,23,27)/t14-/m0/s1
Synonyms:SRI-29789
Definition date:2017-07-11
Last modified:2020-06-17
Release date:2018-01-03
Identifier:5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
Q82
Q82
Name:{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}
Formula:C36 H38 N4 O4
SMILES:N#CN=C1N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO
InChi:InChI=1S/C36H38N4O4/c37-25-38-36-39(21-28-11-15-30(23-41)16-12-28)32(19-26-7-3-1-4-8-26)34(43)35(44)33(20-27-9-5-2-6-10-27)40(36)22-29-13-17-31(24-42)18-14-29/h1-18,32-35,41-44H,19-24H2/t32-,33-,34+,35+/m1/s1
Synonyms:Q8261
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:{(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidene}cyanamide
Q86
Q86
Name:4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Formula:C12 H13 N3 O
SMILES:O=C(CCc1ccccc1)Cn2ncnc2
InChi:InChI=1S/C12H13N3O/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2
Synonyms:4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
Definition date:2009-10-06
Last modified:2020-06-17
Identifier:4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
9RC
9RC
Name:5'-O-[(S)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine
Formula:C16 H18 N3 O10 P
SMILES:O=C1NC(=O)C(C)=CN1C2CC(O)C(O2)COP(Oc3ccc([N+]([O-])=O)cc3)(=O)O
InChi:InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)/t12-,13+,14+/m0/s1
Synonyms:PNP-TMP
Definition date:2018-06-28
Last modified:2020-06-17
Release date:2019-03-13
Identifier:5'-O-[(S)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine
QAQ
QAQ
Name:[(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile
Formula:C18 H14 N8 O
SMILES:N#CCNc1ncnc(n1)n3c4ccccc4nc3Nc2cccc(O)c2
InChi:InChI=1S/C18H14N8O/c19-8-9-20-16-21-11-22-17(25-16)26-15-7-2-1-6-14(15)24-18(26)23-12-4-3-5-13(27)10-12/h1-7,10-11,27H,9H2,(H,23,24)(H,20,21,22,25)
Synonyms:2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-ylamino)acetonitrile
Definition date:2011-01-13
Last modified:2020-06-17
Identifier:[(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile
QAR
QAR
Name:1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine
Formula:C14 H13 N9
SMILES:n1c(nc(nc1n2c4ccccc4nc2Nc3nncc3)N)C
InChi:InChI=1S/C14H13N9/c1-8-17-12(15)21-13(18-8)23-10-5-3-2-4-9(10)19-14(23)20-11-6-7-16-22-11/h2-7H,1H3,(H2,15,17,18,21)(H2,16,19,20,22)
Synonyms:1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzo[d]imidazol-2-amine
Definition date:2011-01-13
Last modified:2020-06-17
Identifier:1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine
9TG
9TG
Name:3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid
Formula:C15 H16 B N O5 S
SMILES:c2c(C(=O)O)cc(CC(B(O)O)NC(=O)Cc1cccs1)cc2
InChi:InChI=1S/C15H16BNO5S/c18-14(9-12-5-2-6-23-12)17-13(16(21)22)8-10-3-1-4-11(7-10)15(19)20/h1-7,13,21-22H,8-9H2,(H,17,18)(H,19,20)/t13-/m0/s1
Synonyms:boronic acid transition state inhibitor EC04
Definition date:2017-06-07
Last modified:2020-06-17
Release date:2017-11-29
Identifier:3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid

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數據於2024-08-14公開中

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