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XDM
XDM
Name:~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
Formula:C17 H19 Cl N2 O2
SMILES:CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc(Cl)c2
InChi:InChI=1S/C17H19ClN2O2/c1-4-14-15(11(3)21)10(2)20-16(14)17(22)19-9-12-6-5-7-13(18)8-12/h5-8,20H,4,9H2,1-3H3,(H,19,22)
Synonyms:XDM1
Definition date:2016-08-13
Last modified:2021-03-01
Release date:2017-08-16
Identifier:~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
ZZ0
ZZ0
Name:2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID
Formula:C12 H9 Cl N2 O2
SMILES:Clc1ccc(cc1)Nc2ncccc2C(=O)O
InChi:InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
Synonyms:2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID
Definition date:2009-06-30
Last modified:2021-03-01
Identifier:2-[(4-chlorophenyl)amino]pyridine-3-carboxylic acid
S80
S80
Name:N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE
Formula:C20 H37 N3 O6
SMILES:O=C(NO)C(CCCO)C(C(=O)NC1C(=O)N(CCOC)CCCC1)CC(C)C
InChi:InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
Synonyms:A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 INHIBITOR
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(2S,3R)-N~1~-hydroxy-2-(3-hydroxypropyl)-N~4~-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide
HJ1
HJ1
Name:N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide
Formula:C11 H16 N2 O3
SMILES:C(N)CC(NCCc1cc(c(cc1)O)O)=O
InChi:InChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)
Synonyms:beta-alanyl-dopamine
Definition date:2018-07-03
Last modified:2021-03-01
Release date:2019-01-30
Identifier:N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide
S8F
S8F
Name:3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine
Formula:C17 H18 F N5
SMILES:Fc1cccc(c1)CCCNCc2nc(ncc2)n3ccnc3
InChi:InChI=1S/C17H18FN5/c18-15-5-1-3-14(11-15)4-2-7-19-12-16-6-8-21-17(22-16)23-10-9-20-13-23/h1,3,5-6,8-11,13,19H,2,4,7,12H2
Synonyms:N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE
Definition date:2014-10-21
Last modified:2021-03-01
Release date:2014-12-24
Identifier:3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine
ZIO
ZIO
Name:(3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPIRO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSIDE
Formula:C35 H61 N O12
SMILES:O=C4C(C)C(O)C(C)C(OC(=O)C(C(OC1OC(C(O)C(OC)C1)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC43OC3)C)C
InChi:InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35-/m0/s1
Synonyms:OLEANDOMYCIN
Definition date:2006-07-13
Last modified:2021-03-01
Identifier:(3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside
ZIP
ZIP
Name:N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE
Formula:C10 H13 N5
SMILES:n2c1c(ncn1)c(nc2)NCC=C(/C)C
InChi:InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
Synonyms:ISOPENTENYLADENINE
Definition date:2004-06-23
Last modified:2021-03-01
Identifier:N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine
XX6
XX6
Name:2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL
Formula:C20 H23 N O4
SMILES:OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO
InChi:InChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m1/s1
Synonyms:(R)-DIHYDROXY-PHENANTHRENOLOL
Definition date:2007-06-19
Last modified:2021-03-01
Identifier:2-{[(2R)-2-hydroxy-3-(phenanthren-9-yloxy)propyl]amino}propane-1,3-diol
S91
S91
Name:[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID
Formula:C20 H19 N5 O3
SMILES:O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)Nc3cc(ccc3)C
InChi:InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
Synonyms:(4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC ACID
Definition date:2005-03-22
Last modified:2021-03-01
Identifier:[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid
WZC
WZC
Name:(13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE
Formula:C19 H27 N O5 S
SMILES:O=S(=O)(OC4CCC3C2C(c1cc(OC)c(O)cc1CC2)CCC34C)N
InChi:InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1
Synonyms:2-METHOXYESTRADIOL 17-O-SULFAMATE
Definition date:2009-11-23
Last modified:2021-03-01
Identifier:(13alpha,14beta,17alpha)-3-hydroxy-2-methoxyestra-1,3,5(10)-trien-17-yl sulfamate
UPG
UPG
Name:URIDINE-5'-DIPHOSPHATE-GLUCOSE
Formula:C15 H24 N2 O17 P2
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O
InChi:InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
Synonyms:URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
V47
V47
Name:9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine
Formula:C19 H19 N5 O6
SMILES:OC2C(CCC(=O)c1cccc(C(=O)O)c1)OC(C2O)n4cnc3c4ncnc3N
InChi:InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
Synonyms:Aminofutalosine
Definition date:2020-06-23
Last modified:2021-03-01
Release date:2020-07-15
Identifier:9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine
XXT
XXT
Name:[(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
Formula:C19 H26 O7
SMILES:C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(C)=O)[C]3(C)[CH](O)C[CH](OC(C)=O)[CH]13
InChi:InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1
Synonyms:Britannin
Definition date:2016-06-28
Last modified:2021-03-01
Release date:2017-06-28
Identifier:[(3~{a}~{S},5~{R},5~{a}~{S},6~{S},8~{S},8~{a}~{S},9~{S},9~{a}~{R})-9-acetyloxy-5,8~{a}-dimethyl-1-methylidene-8-oxidanyl-2-oxidanylidene-4,5,5~{a},6,7,8,9,9~{a}-octahydro-3~{a}~{H}-azuleno[6,5-b]furan-6-yl] ethanoate
YFF
YFF
Name:2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
Formula:C15 H19 F N4 O4
SMILES:FCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O
InChi:InChI=1S/C15H19FN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1
Synonyms:o-F-amidine
Definition date:2011-08-16
Last modified:2021-03-01
Identifier:2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
W01
W01
Name:2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL
Formula:C17 H21 N5 O2
SMILES:n1n(nnc1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
InChi:InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3
Synonyms:WIN61209
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:5-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-2-methyl-2H-tetrazole
W02
W02
Name:2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL
Formula:C17 H21 N5 O2
SMILES:n1c(nnn1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
InChi:InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3
Synonyms:WIN68934
Definition date:1999-07-20
Last modified:2021-03-01
Identifier:2-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazole
XYA
XYA
Name:2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
Formula:C10 H13 N5 O4
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
InChi:InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1
Synonyms:9-BETA-D-XYLOFURANOSYL-ADENINE
Definition date:2003-06-23
Last modified:2021-03-01
Identifier:9-beta-D-xylofuranosyl-9H-purin-6-amine
XYB
XYB
Name:4-O-beta-D-xylopyranosyl-beta-D-xylopyranose
Formula:C10 H18 O9
SMILES:O(C1COC(O)C(O)C1O)C2OCC(O)C(O)C2O
InChi:InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1
Synonyms:xylobiose
Definition date:2012-05-29
Last modified:2021-03-01
Release date:2016-08-31
Identifier:4-O-beta-D-xylopyranosyl-beta-D-xylopyranose
UQA
UQA
Name:5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
Formula:C12 H12 N2 O3
SMILES:CCC1(C(NC(=O)NC1=O)=O)c2ccccc2
InChi:InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
Synonyms:Phenobarbital
Definition date:2020-05-27
Last modified:2021-03-01
Release date:2020-09-09
Identifier:5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
ZK9
ZK9
Name:[3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE
Formula:C20 H20 F2 N4 O2
SMILES:Fc3c(Oc1cc(C(=[NH2+])N)ccc1)nc(Oc2cccc(c2)C[NH3+])c(F)c3C
InChi:InChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25)/p+2
Synonyms:ZK-806299
Definition date:1999-08-24
Last modified:2021-03-01
Identifier:{amino[3-({6-[3-(ammoniomethyl)phenoxy]-3,5-difluoro-4-methylpyridin-2-yl}oxy)phenyl]methylidene}ammonium
SA2
SA2
Name:(3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE
Formula:C13 H19 N O9 S
SMILES:O=C(OCC(S(=O)O)(C(C(=O)O)NC=CC=O)C)CCCC(=O)O
InChi:InChI=1S/C13H19NO9S/c1-13(24(21)22,11(12(19)20)14-6-3-7-15)8-23-10(18)5-2-4-9(16)17/h3,6-7,11,14H,2,4-5,8H2,1H3,(H,16,17)(H,19,20)(H,21,22)/b6-3+/t11-,13-/m0/s1
Synonyms:4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID
Definition date:2006-06-09
Last modified:2021-03-01
Identifier:(3R)-4-[(4-carboxybutanoyl)oxy]-N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine
HL0
HL0
Name:N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide
Formula:C14 H25 N O3
SMILES:O=C1OCCC1NC(=O)CCCCCCCCC
InChi:InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
Synonyms:N-decanoyl-L-homoserine lactone
Definition date:2011-02-15
Last modified:2021-03-01
Identifier:N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide
XYQ
XYQ
Name:(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE
Formula:C17 H25 N5 O15 P2
SMILES:O=C(OC1OC(C(O)C1O)COP(=O)(O)OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
InChi:InChI=1S/C17H25N5O15P2/c1-6(23)34-17-13(27)11(25)8(36-17)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
Synonyms:ACETYL-RIBOSYL-ADP
Definition date:2006-07-13
Last modified:2021-03-01
Identifier:(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl acetate (non-preferred name)
URD
URD
Name:1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMETHYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE
Formula:C10 H13 N O6
SMILES:O=C1C=CN(C(=O)C1)C2OC(C(O)C2O)CO
InChi:InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1
Synonyms:3-DEAZAURIDINE
Definition date:2005-04-08
Last modified:2021-03-01
Identifier:1-beta-D-ribofuranosylpyridine-2,4(1H,3H)-dione
SAY
SAY
Name:[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:C12 H15 O8 P
SMILES:O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2ccc(C=O)c(O)c2
InChi:InChI=1S/C12H15O8P/c13-5-8-2-1-7(3-9(8)14)11-4-10(15)12(20-11)6-19-21(16,17)18/h1-3,5,10-12,14-15H,4,6H2,(H2,16,17,18)/t10-,11+,12+/m0/s1
Synonyms:2'-DEOXY-1'-(3-HYDROXY-4-FORMYLPHENYL)RIBOSE-5'-MONOPHOSPHATE
Definition date:2010-11-15
Last modified:2021-03-01
Identifier:[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate

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