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NPI

NPI
Name:	(2S)-2-aminoheptanedioic acid
Formula:	C7 H13 N O4
SMILES:	O=C(O)C(N)CCCCC(=O)O
InChi:	InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1
Synonyms:	L-2-AMINOPIMELIC ACID
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	(2S)-2-aminoheptanedioic acid

NPJ

NPJ
Name:	4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACTOPYRANOSIDE
Formula:	C18 H25 N O13
SMILES:	[O-][N+](=O)c3ccc(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)cc3
InChi:	InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1
Synonyms:	P-NITROPHENYL MALTOSIDE
Definition date:	2006-04-07
Last modified:	2020-06-17
Identifier:	4-nitrophenyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside

75D

75D
Name:	2,4,6-tri(propan-2-yl)benzenesulfonic acid
Formula:	C15 H24 O3 S
SMILES:	O=S(=O)(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChi:	InChI=1S/C15H24O3S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,16,17,18)
Synonyms:	2,4,6-triisopropylbenzenesulfonic acid
Definition date:	2013-12-13
Last modified:	2020-06-17
Release date:	2014-11-19
Identifier:	2,4,6-tri(propan-2-yl)benzenesulfonic acid

75U

75U
Name:	ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
Formula:	C22 H25 Br N2 O3 S
SMILES:	c1(CN(C)C)c(O)c(cc2c1c(C(OCC)=O)c(n2C)CSc3ccccc3)Br
InChi:	InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
Synonyms:	Arbidol
Definition date:	2016-09-02
Last modified:	2020-06-17
Release date:	2017-01-04
Identifier:	ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

766

766
Name:	5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide
Formula:	C24 H21 F N2 O3 S
SMILES:	N(CCCCc1sc2c(c1)cncc2)C(c3c(c(cc(c3)c4ccc(cc4)F)O)O)=O
InChi:	InChI=1S/C24H21FN2O3S/c25-18-6-4-15(5-7-18)16-12-20(23(29)21(28)13-16)24(30)27-9-2-1-3-19-11-17-14-26-10-8-22(17)31-19/h4-8,10-14,28-29H,1-3,9H2,(H,27,30)
Synonyms:	4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide
Definition date:	2016-09-02
Last modified:	2020-06-17
Release date:	2017-08-30
Identifier:	4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide

H70

H70
Name:	2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL
Formula:	C10 H4 Br3 Cl2 N O
SMILES:	Brc2c(c1cc(Cl)cc(Cl)c1O)nc(Br)c2Br
InChi:	InChI=1S/C10H4Br3Cl2NO/c11-6-7(12)10(13)16-8(6)4-1-3(14)2-5(15)9(4)17/h1-2,16-17H
Synonyms:	TRIBROMODICHLOROPSEUDILIN
Definition date:	2010-08-10
Last modified:	2020-06-17
Identifier:	2,4-dichloro-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol

76A

76A
Name:	3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4-DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE
Formula:	C29 H27 N3 O3
SMILES:	O=C(NC1CCC(O)CC1)c2cc6c(cc2)c3c(c(nn3)c5ccc(c4ccc(O)cc4)cc5)C6
InChi:	InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
Synonyms:	3-(4'-HYDROXY-BIPHENYL-4-YL)-1,4-DIHYDRO-INDENO[1,2-C]PYRAZOLE-6-CARBOXYLIC ACID (4-HYDROXY-CYCLOHEXYL)-AMIDE
Definition date:	2007-01-31
Last modified:	2020-06-17
Identifier:	3-(4'-hydroxybiphenyl-4-yl)-N-(trans-4-hydroxycyclohexyl)-1,4-dihydroindeno[1,2-c]pyrazole-6-carboxamide

76D

76D
Name:	2,4,6-tri(propan-2-yl)benzoic acid
Formula:	C16 H24 O2
SMILES:	O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChi:	InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)
Synonyms:	2,4,6-triisopropylbenzoic acid
Definition date:	2013-12-13
Last modified:	2020-06-17
Release date:	2014-11-19
Identifier:	2,4,6-tri(propan-2-yl)benzoic acid

76T

76T
Name:	5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide
Formula:	C28 H23 F N4 O3
SMILES:	C(NCc3cc(CNc2cc1c(nnc1)cc2)ccc3)(c4c(c(O)cc(c4)c5ccc(cc5)F)O)=O
InChi:	InChI=1S/C28H23FN4O3/c29-22-6-4-19(5-7-22)20-12-24(27(35)26(34)13-20)28(36)31-15-18-3-1-2-17(10-18)14-30-23-8-9-25-21(11-23)16-32-33-25/h1-13,16,30,34-35H,14-15H2,(H,31,36)(H,32,33)
Synonyms:	4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide
Definition date:	2016-09-07
Last modified:	2020-06-17
Release date:	2017-08-30
Identifier:	4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide

772

772
Name:	2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE
Formula:	C10 H7 N2 O4 P
SMILES:	O=P(O)(O)Oc1cccc2ccc(C#N)nc12
InChi:	InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)
Synonyms:	RU79072
Definition date:	2003-06-20
Last modified:	2020-06-17
Identifier:	2-cyanoquinolin-8-yl dihydrogen phosphate

H8D

H8D
Name:	(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide
Formula:	C20 H25 N3 O2
SMILES:	c3ccc2C=1C(N(C)CC(C(NC(CO)CC)=O)C=1)Cc4c2c3nc4
InChi:	InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
Synonyms:	methylergonovine
Definition date:	2018-06-15
Last modified:	2020-06-17
Release date:	2018-08-29
Identifier:	(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide

787

787
Name:	(PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID
Formula:	C7 H10 O6 P2
SMILES:	O=P(O)(O)C(c1ccccc1)P(=O)(O)O
InChi:	InChI=1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)
Synonyms:	RU78783
Definition date:	2003-06-20
Last modified:	2020-06-17
Identifier:	(phenylmethanediyl)bis(phosphonic acid)

H97

H97
Name:	(1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol
Formula:	C31 H44 F6 O4
SMILES:	FC(F)(F)C(O)(C#CCC(CCCC(O)(C)C)C2CCC3C(=CC=C1CC(O)CC(O)C1)CCCC23C)C(F)(F)F
InChi:	InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23-,24-,25-,26+,28-/m1/s1
Synonyms:	1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalcifero l (Gemini--0097)
Definition date:	2010-07-22
Last modified:	2020-06-17
Identifier:	(1R,3R,7E,17beta)-17-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol

001

001
Name:	1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER
Formula:	C35 H42 F2 N2 O6
SMILES:	O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4
InChi:	InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1
Synonyms:	FKB-001
Definition date:	2001-11-06
Last modified:	2020-06-17
Identifier:	(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

007

007
Name:	1-METHYLAMINE-1-BENZYL-CYCLOPENTANE
Formula:	C12 H17 N
SMILES:	c1c(cccc1)C2(CN)CCCC2
InChi:	InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
Synonyms:	1-(1-PHENYLCYCLOPENTYL)METHANAMINE
Definition date:	2005-06-09
Last modified:	2020-06-17
Identifier:	1-(1-phenylcyclopentyl)methanamine

00J

00J
Name:	N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-YL]OXY}-1-BENZOFURAN-3-CARBOXAMIDE
Formula:	C26 H27 N3 O5
SMILES:	O=C(NC)c4c5ccc(Oc3ccnc2cc(OCCN1CCOCC1)ccc23)cc5oc4C
InChi:	InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30)
Synonyms:	PF-00337210
Definition date:	2010-06-30
Last modified:	2020-06-17
Identifier:	N,2-dimethyl-6-{[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy}-1-benzofuran-3-carboxamide

HAG

HAG
Name:	4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL
Formula:	C19 H33 N3 O8 S
SMILES:	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC1C(OC(O)C1)CCCCC
InChi:	InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13+,14-,17+/m0/s1
Synonyms:	GSHNA
Definition date:	1999-07-27
Last modified:	2020-06-17
Identifier:	L-gamma-glutamyl-S-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-cysteinylglycine

016

016
Name:	(4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula:	C35 H41 N3 O6 S
SMILES:	O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C
InChi:	InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30+,32+/m0/s1
Synonyms:	KNI-10772
Definition date:	2010-07-12
Last modified:	2020-06-17
Identifier:	(4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

01T

01T
Name:	[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
Formula:	C22 H30 N2 O2
SMILES:	O=C(O)Cc1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)(C)C)CC
InChi:	InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
Synonyms:	TAK-100
Definition date:	2010-08-06
Last modified:	2020-06-17
Identifier:	[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid

HBC

HBC
Name:	(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE
Formula:	C20 H21 N O
SMILES:	O=C(c1ccccc1)C4(N)C2CCC(C2)C4c3ccccc3
InChi:	InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1
Synonyms:	BICYCLO[2.2.1]HEPTANE
Definition date:	2001-08-06
Last modified:	2020-06-17
Identifier:	[(1R,2R,3S,4S)-2-amino-3-phenylbicyclo[2.2.1]hept-2-yl](phenyl)methanone

022

022
Name:	3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
Formula:	C24 H22 N4 O3
SMILES:	O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc(C(=O)N)cc3)C
InChi:	InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
Synonyms:	N6022
Definition date:	2011-02-09
Last modified:	2020-06-17
Identifier:	3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid

HBM

HBM
Name:	2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL]-AMIDE
Formula:	C23 H20 Cl2 N4 O4 S
SMILES:	O=S(=O)(Nc1ccc(cc1)CCNC(=O)c2ccc(O)c3nc(nc23)c4ccc(Cl)cc4Cl)C
InChi:	InChI=1S/C23H20Cl2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)
Synonyms:	2-(2,4-DICHLOROPHENYL)-4-HYDROXY-N-(2-{4-[(METHYLSULFONYL)AMINO]PHENYL}ETHYL)-1H-BENZIMIDAZOLE-7-CARBOXAMIDE
Definition date:	2006-12-14
Last modified:	2020-06-17
Identifier:	2-(2,4-dichlorophenyl)-4-hydroxy-N-(2-{4-[(methylsulfonyl)amino]phenyl}ethyl)-1H-benzimidazole-7-carboxamide

HC2

HC2
Name:	20-HYDROXYCHOLESTEROL
Formula:	C27 H46 O2
SMILES:	OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C
InChi:	InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
Synonyms:	(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL
Definition date:	2005-05-09
Last modified:	2020-06-17
Identifier:	(3beta,14beta,17alpha,20R)-cholest-5-ene-3,20-diol

HC3

HC3
Name:	25-HYDROXYCHOLESTEROL
Formula:	C27 H46 O2
SMILES:	OC(C)(C)CCCC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
InChi:	InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
Synonyms:	(3BETA)-CHOLEST-5-ENE-3,25-DIOL
Definition date:	2005-05-10
Last modified:	2020-06-17
Identifier:	(3beta,14beta,17alpha)-cholest-5-ene-3,25-diol

HC7

HC7
Name:	(2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium
Formula:	C24 H35 N2 O7 P
SMILES:	O=P(O)(O)OCC[N+](C)(C)CC(=O)c1ccc(cc1)c2ccc(cc2)C3(O)OCC[N+](C)(C)C3
InChi:	InChI=1S/C24H33N2O7P/c1-25(2,14-16-33-34(29,30)31)17-23(27)21-7-5-19(6-8-21)20-9-11-22(12-10-20)24(28)18-26(3,4)13-15-32-24/h5-12,28H,13-18H2,1-4H3/p+2/t24-/m1/s1
Synonyms:	2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl}acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4-ium
Definition date:	2008-12-04
Last modified:	2020-06-17
Identifier:	(2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium

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數據於2025-11-19公開中

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