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37U
37U
Name:D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide
Formula:C21 H24 F N3 O2
SMILES:O=C(NCc1cccc(F)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
Synonyms:(2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-((3-fluorophenyl)methyl)pyrrolidine-2-carboxamide
Definition date:2007-11-30
Last modified:2021-03-01
Identifier:D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide
MUS
MUS
Name:4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDEOXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID
Formula:C21 H25 N O11
SMILES:O=C3Oc2c(ccc(OC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(=O)O)c2)C(=C3)C
InChi:InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18+,19+,21+/m0/s1
Synonyms:METHYLUMBELLIFERYL SIALIC ACID
Definition date:2004-01-19
Last modified:2021-03-01
Identifier:4-methyl-2-oxo-2H-chromen-7-yl 5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
ARH
ARH
Name:3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE
Formula:C19 H18 N2 O3
SMILES:O=C3c2n(c(c1ccccc1)c(c2C(=O)C(=C3)N4C(C4)C)CO)C
InChi:InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21+/m1/s1
Synonyms:ARH019
Definition date:2001-06-08
Last modified:2021-03-01
Identifier:3-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenyl-1H-indole-4,7-dione
ARJ
ARJ
Name:(2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentanone
Formula:C11 H13 N5 O3
SMILES:O=C3C(O)C(n1c2ncnc(c2nc1)N)CC3CO
InChi:InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,9,17,19H,1-2H2,(H2,12,13,14)/t5-,6-,9+/m1/s1
Synonyms:3'-keto-aristeromycin
Definition date:2008-03-05
Last modified:2021-03-01
Identifier:(2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentanone
W71
W71
Name:5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE
Formula:C20 H26 N2 O3
SMILES:N1=C(OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3
InChi:InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3
Synonyms:COMPOUND IV
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methylisoxazole
TDK
TDK
Name:3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HYDROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[(S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM
Formula:C15 H26 N4 O11 P3 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)(P(=O)(OC)O)C
InChi:InChI=1S/C15H25N4O11P3S/c1-9-12(5-6-29-33(26,27)30-32(23,24)25)34-14(15(3,20)31(21,22)28-4)19(9)8-11-7-17-10(2)18-13(11)16/h7,20H,5-6,8H2,1-4H3,(H5-,16,17,18,21,22,23,24,25,26,27)/p+1/t15-/m0/s1
Synonyms:2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE
Definition date:2005-12-01
Last modified:2021-03-01
Identifier:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(methoxy)phosphoryl]ethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
SYN
SYN
Name:ethenylbenzene
Formula:C8 H8
SMILES:C=Cc1ccccc1
InChi:InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
Synonyms:styrene
Definition date:2012-10-15
Last modified:2021-03-01
Release date:2013-05-01
Identifier:ethenylbenzene
X2W
X2W
Name:N-ACETYL-L-GLUTAMYL 5-PHOSPHATE
Formula:C7 H12 N O8 P
SMILES:O=C(OP(=O)(O)O)CCC(C(=O)O)NC(=O)C
InChi:InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1
Synonyms:N-ACETYL-5-OXO-5-(PHOSPHONOOXY)-L-NORVALINE
Definition date:2010-01-18
Last modified:2021-03-01
Identifier:N-acetyl-5-oxo-5-(phosphonooxy)-L-norvaline
Z23
Z23
Name:DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE
Formula:C20 H19 F2 N5 O2
SMILES:Fc3c(Oc1cc(C(=[NH2+])N)ccc1)nc(Oc2cccc(C(=[NH2+])N)c2)c(F)c3C
InChi:InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+2
Synonyms:ZK-805623
Definition date:1999-08-30
Last modified:2021-03-01
Identifier:[(3,5-difluoro-4-methylpyridine-2,6-diyl)bis(oxybenzene-3,1-diyl)]bis(aminomethaniminium)
TDL
TDL
Name:3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM
Formula:C15 H23 N4 O10 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)(C(=O)O)C
InChi:InChI=1S/C15H22N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,24)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,22H,4-5,7H2,1-3H3,(H5-,16,17,18,20,21,23,24,25,26,27)/p+1/t15-/m1/s1
Synonyms:2-LACTYLTHIAMIN DIPHOSPHATE
Definition date:2005-12-01
Last modified:2021-03-01
Identifier:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1S)-1-carboxy-1-hydroxyethyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
381
381
Name:(S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid
Formula:C10 H22 N O2 P
SMILES:O=P(O)(CC1CCCCC1)CCCN
InChi:InChI=1S/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13)
Synonyms:CGP 46381
Definition date:2013-09-19
Last modified:2021-03-01
Release date:2013-12-11
Identifier:(S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid
PC1
PC1
Name:1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Formula:C44 H88 N O8 P
SMILES:O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
Synonyms:3-SN-PHOSPHATIDYLCHOLINE
Definition date:2003-07-09
Last modified:2021-03-01
Identifier:(2R)-2,3-bis(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
383
383
Name:[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACETIC ACID
Formula:C17 H23 N3 O9
SMILES:O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C3N(O)C2OCC(O)(C2O)C3O
InChi:InChI=1S/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,17+/m0/s1
Synonyms:SB-219383
Definition date:2001-07-05
Last modified:2021-03-01
Identifier:(2S)-[(1S,3S,4S,5R,8R)-2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)ethanoic acid
O2Y
O2Y
Name:3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid
Formula:C8 H7 N O4 S
SMILES:O=C(CSc1c(nccc1)C(=O)O)O
InChi:InChI=1S/C8H7NO4S/c10-6(11)4-14-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13)
Synonyms:3-(carboxymethylthio)picolinic acid
Definition date:2019-06-05
Last modified:2021-03-01
Release date:2019-09-18
Identifier:3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid
RR1
RR1
Name:5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2-SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID
Formula:C19 H16 N8 O10 S3
SMILES:O=S(=O)(O)c4ccccc4/N=N/c2c(O)c1c(cc(cc1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3nc(nc(n3)N)N
InChi:InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+
Synonyms:REACTIVE RED 1 DYE
Definition date:2001-03-07
Last modified:2021-03-01
Identifier:5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
ARR
ARR
Name:N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE
Formula:C20 H20 Cl N3 S
SMILES:Clc1cccc(c1)CNCCc3ccc(NC(=[N@H])c2sccc2)cc3
InChi:InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)
Synonyms:N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-THIOPHECARBOXAMIDINE
Definition date:2004-02-18
Last modified:2021-03-01
Identifier:N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
TDS
TDS
Name:8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN-4-ONE
Formula:C25 H38 O5
SMILES:O=C1c2c(OC(=C1C)CCCCCCCCCCCCC)c(O)c(OC)cc2OC
InChi:InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-18(2)23(26)22-20(28-3)17-21(29-4)24(27)25(22)30-19/h17,27H,5-16H2,1-4H3
Synonyms:TRIDECYL-STIGMATELLIN
Definition date:2003-10-02
Last modified:2021-03-01
Identifier:8-hydroxy-5,7-dimethoxy-3-methyl-2-tridecyl-4H-chromen-4-one
ULI
ULI
Name:tetracontane
Formula: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
Synonyms:n-Tetracontane
Definition date:2011-08-18
Last modified:2021-03-01
Identifier:tetracontane
RR6
RR6
Name:3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENYLAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAMINO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DISULFONIC ACID
Formula:C35 H25 N9 O22 S6
SMILES:O=S(=O)(O)c7cc(/N=N/c2c(O)c1ccc(c(c1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3ncnc(n3)Nc4c(c6c(cc4)c(O)c(/N=N/c5cc(ccc5O)S(=O)(=O)O)c(c6)S(=O)(=O)O)S(=O)(=O)O)c(O)cc7
InChi:InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+
Synonyms:AZO-DYE RR6 HAPTEN
Definition date:2000-07-14
Last modified:2021-03-01
Identifier:2,2'-(1,3,5-triazine-2,4-diyldiimino)bis{5-hydroxy-6-[(E)-(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid}
NOG
NOG
Name:13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE
Formula:C21 H28 O2
SMILES:O=C4C=C3C(C2CCC1(C(CCC1(C#C)O)C2CC3)CC)CC4
InChi:InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
Synonyms:NORGESTREL
Definition date:2002-04-29
Last modified:2021-03-01
Identifier:(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
ARX
ARX
Name:(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide
Formula:C28 H47 N15 O7
SMILES:O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCNC(=[N@H])N)CCCNC(=[N@H])N
InChi:InChI=1S/C28H47N15O7/c29-21-17-23(39-12-38-21)43(13-40-17)26-19(46)18(45)20(50-26)25(49)35-9-3-1-2-8-16(44)41-15(7-5-11-37-28(33)34)24(48)42-14(22(30)47)6-4-10-36-27(31)32/h12-15,18-20,26,45-46H,1-11H2,(H2,30,47)(H,35,49)(H,41,44)(H,42,48)(H2,29,38,39)(H4,31,32,36)(H4,33,34,37)/t14-,15-,18+,19-,20+,26-/m1/s1
Synonyms:ARC-1034
Definition date:2008-01-30
Last modified:2021-03-01
Identifier:(2S,3S,4R,5R)-N-(6-{[(2R)-1-{[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino}-5-carbamimidamido-1-oxopentan-2-yl]amino}-6-oxohexyl)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
TDZ
TDZ
Name:(5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE
Formula:C24 H27 N O5 S
SMILES:O=C1NC(=O)SC1Cc4ccc(OCC3(Oc2c(c(c(O)c(c2CC3)C)C)C)C)cc4
InChi:InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1
Synonyms:TROGLITAZONE
Definition date:2007-07-20
Last modified:2021-03-01
Identifier:(5R)-5-(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]methoxy}benzyl)-1,3-thiazolidine-2,4-dione
MVC
MVC
Name:MONOVACCENIN
Formula:C21 H40 O4
SMILES:O=C(OCC(O)CO)CCCCCCCCCC=C/CCCCCC
InChi:InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-/t20-/m1/s1
Synonyms:11.7 MAG
Definition date:2011-06-08
Last modified:2021-03-01
Identifier:(2R)-2,3-dihydroxypropyl (11Z)-octadec-11-enoate
OIN
OIN
Name:(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE
Formula:C17 H23 N O3
SMILES:O=C(OC2CC1N(C)C(CC1)C2)C(c3ccccc3)CO
InChi:InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1
Synonyms:ATROPINE
Definition date:2004-06-01
Last modified:2021-03-01
Identifier:(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate
TE4
TE4
Name:Tetracaine
Formula:C15 H24 N2 O2
SMILES:O=C(OCCN(C)C)c1ccc(NCCCC)cc1
InChi:InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
Synonyms:2-(dimethylamino)ethyl 4-(butylamino)benzoate
Definition date:2014-02-11
Last modified:2021-03-01
Release date:2014-11-19
Identifier:2-(dimethylamino)ethyl 4-(butylamino)benzoate

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