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CRE
CRE
Name:GERMACRENE A
Formula:C15 H24
SMILES:C1(=CCCC(=CCC(C(=C)C)CC1)C)C
InChi:InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/t15-/m1/s1
Synonyms:8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE
Definition date:2000-06-08
Last modified:2021-03-13
Identifier:(1Z,5E,8R)-1,5-dimethyl-8-(1-methylethenyl)cyclodeca-1,5-diene
XGU
XGU
Name:2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE
Formula:C11 H16 N5 O7 P
SMILES:O=C2NC(=Nc1n(cnc12)C3OC(C(O)CC3)COP(=O)(O)O)N
InChi:InChI=1S/C11H16N5O7P/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-2-1-5(17)6(23-7)3-22-24(19,20)21/h4-7,17H,1-3H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1
Synonyms:2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE
Definition date:2006-06-20
Last modified:2021-03-13
Identifier:2-amino-9-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)-1,9-dihydro-6H-purin-6-one
HLZ
HLZ
Name:1-hydrazinophthalazine
Formula:C8 H8 N4
SMILES:n2nc(c1ccccc1c2)NN
InChi:InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
Synonyms:Hydralazine
Definition date:2010-03-02
Last modified:2021-03-13
Identifier:1-hydrazinylphthalazine
CTF
CTF
Name:(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate
Formula:C21 H28 N2 O4 S
SMILES:O=S(=O)(Oc1cc3c(cc1OC)C2CCC4(C(CCC4C2CC3)CC#N)C)N
InChi:InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1
Synonyms:2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O-sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[(aminosulfonyl)oxy]-2-methoxy
Definition date:2007-11-22
Last modified:2021-03-13
Identifier:(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate
HMU
HMU
Name:5-HYDROXYMETHYL URACIL
Formula:C5 H6 N2 O3
SMILES:O=C1C(=CNC(=O)N1)CO
InChi:InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
Synonyms:5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE
Definition date:2003-03-19
Last modified:2021-03-13
Identifier:5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione
XXG
XXG
Name:3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid
Formula:C6 H6 O6 S
SMILES:O=S(=O)(O)C1=CC(O)(O)C(=O)C=C1
InChi:InChI=1S/C6H6O6S/c7-5-2-1-4(13(10,11)12)3-6(5,8)9/h1-3,8-9H,(H,10,11,12)
Synonyms:1,1-dihydroxy-2-keto-5-sulfonyl-cyclohexa-3,5-diene
Definition date:2008-09-09
Last modified:2021-03-13
Identifier:3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid
HN2
HN2
Name:1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
Formula:C16 H21 N O4
SMILES:O=C(c1ccccc1)CC2N3C(C(O)CC2)C(O)C(O)C3
InChi:InChI=1S/C16H21NO4/c18-12-7-6-11(17-9-14(20)16(21)15(12)17)8-13(19)10-4-2-1-3-5-10/h1-5,11-12,14-16,18,20-21H,6-9H2/t11-,12-,14-,15-,16-/m1/s1
Synonyms:(1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(phenyl)ethyl]-1,2,8-trihydroxy-indolizidine
Definition date:2008-09-25
Last modified:2021-03-13
Identifier:1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
HN3
HN3
Name:1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
Formula:C17 H23 N O4
SMILES:O=C(c1ccc(cc1)C)CC2N3C(C(O)CC2)C(O)C(O)C3
InChi:InChI=1S/C17H23NO4/c1-10-2-4-11(5-3-10)14(20)8-12-6-7-13(19)16-17(22)15(21)9-18(12)16/h2-5,12-13,15-17,19,21-22H,6-9H2,1H3/t12-,13-,15-,16-,17-/m1/s1
Synonyms:(1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-methylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine
Definition date:2008-09-25
Last modified:2021-03-13
Identifier:1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
HN4
HN4
Name:1-(4-tert-butylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
Formula:C20 H29 N O4
SMILES:O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C(O)C(O)C3
InChi:InChI=1S/C20H29NO4/c1-20(2,3)13-6-4-12(5-7-13)16(23)10-14-8-9-15(22)18-19(25)17(24)11-21(14)18/h4-7,14-15,17-19,22,24-25H,8-11H2,1-3H3/t14-,15-,17-,18-,19-/m1/s1
Synonyms:(1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine
Definition date:2008-09-25
Last modified:2021-03-13
Identifier:1-(4-tert-butylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
CTZ
CTZ
Name:C2-HYDROXY-COELENTERAZINE
Formula:C26 H21 N3 O4
SMILES:O=C1N3C=C(N=C(C3=NC1(O)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5
InChi:InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(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-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
Definition date:2000-03-21
Last modified:2021-03-13
Identifier:(2S)-8-benzyl-2-hydroxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one
HN6
HN6
Name:(1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol
Formula:C20 H31 N O3
SMILES:OC1CCC(N2C1C(O)C(O)C2)CCc3ccc(cc3)C(C)(C)C
InChi:InChI=1S/C20H31NO3/c1-20(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16(22)18-19(24)17(23)12-21(15)18/h4-5,7-8,15-19,22-24H,6,9-12H2,1-3H3/t15-,16-,17-,18-,19-/m1/s1
Synonyms:(1S,2R,5R,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine
Definition date:2008-09-25
Last modified:2021-03-13
Identifier:(1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol
CUF
CUF
Name:[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (II)
Formula:C34 H38 Cu F2 N4 O4
SMILES:Fc8cc3c(N5=Cc7c(O[Cu]54Oc2cc(OCCN1CCCCC1)ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F
InChi:InChI=1S/C34H40F2N4O4.Cu/c35-29-21-31(37-23-25-7-9-27(19-33(25)41)43-17-15-39-11-3-1-4-12-39)32(22-30(29)36)38-24-26-8-10-28(20-34(26)42)44-18-16-40-13-5-2-6-14-40
Synonyms:N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Copper (II)
Definition date:2011-03-03
Last modified:2021-03-13
Identifier:[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper
HNT
HNT
Name:[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL
Formula:C10 H12 N2 O3
SMILES:[O-][N+](=O)c1ccc2c(c1)CNC(C2)CO
InChi:InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1
Synonyms:3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLINE
Definition date:2006-03-08
Last modified:2021-03-13
Identifier:[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CUR
CUR
Name:(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Formula:C21 H20 O6
SMILES:O=C(C=C(/O)C=Cc1ccc(O)c(OC)c1)C=C/c2cc(OC)c(O)cc2
InChi:InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4-,16-13-
Synonyms:Curcumin, enol form
Definition date:2014-05-29
Last modified:2021-03-13
Release date:2014-10-08
Identifier:(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
XYD
XYD
Name:2,5-DIMETHYLANILINE
Formula:C8 H11 N
SMILES:Nc1cc(ccc1C)C
InChi:InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3
Synonyms:2,5-XYLIDINE
Definition date:2002-02-07
Last modified:2021-03-13
Identifier:2,5-dimethylaniline
HO6
HO6
Name:5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid
Formula:C10 H8 N2 O2 S2
SMILES:O=C(O)c2nnsc2Sc1ccc(cc1)C
InChi:InChI=1S/C10H8N2O2S2/c1-6-2-4-7(5-3-6)15-10-8(9(13)14)11-12-16-10/h2-5H,1H3,(H,13,14)
Synonyms:4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole
Definition date:2011-06-22
Last modified:2021-03-13
Identifier:5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid
Z96
Z96
Name:tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate
Formula:C28 H32 Cl N5 O3
SMILES:Cn1cncc1[CH](O)C2=Cc3cccnc3[CH](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25
InChi:InChI=1S/C28H32ClN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(35)23-16-30-17-32(23)4/h5-9,14-17,25-26,35H,10-13H2,1-4H3/t25-,26+/m0/s1
Synonyms:1,1-DIMETHYLETHYL 4-[8-CHLORO-6-[HYDROXY(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-11H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRIDIN-11(S)-YL]-1-PIPERAZINECARBOXYLATE
Definition date:2009-12-12
Last modified:2021-03-13
Z99
Z99
Name:2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine
Formula:C20 H19 N O5
SMILES:N[C](CC1c2ccccc2Oc3ccccc13)([CH]4C[CH]4C(O)=O)C(O)=O
InChi:InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1
Synonyms:(1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid
Definition date:2009-12-01
Last modified:2021-03-13
Identifier:(1S,2S)-2-[(2S)-2-azanyl-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid
CW7
CW7
Name:Cotylenin A
Formula:C33 H50 O11
SMILES:O4C(C5OC6C(O)C(OC2C1=C(C(C)C)CCC1(C)CC3C(O)(COC)CCC3C(=C)C2O)OC(C46O5)COC)(C7OC7)C
InChi:InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h16,19-22,24-29,34-36H,3,8-15H2,1-2,4-7H3/t19-,20-,21-,22+,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+/m0/s1
Synonyms:(1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol
Definition date:2011-07-07
Last modified:2021-03-13
Identifier:(1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name)
YR3
YR3
Name:(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
Formula:C28 H42 O5
SMILES:O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)CC(O)CO
InChi:InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1
Synonyms:(2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol
Definition date:2008-01-17
Last modified:2021-03-13
Identifier:(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
ZBT
ZBT
Name:2-[(1S)-1-methylpropyl]-4,5-dihydro-1,3-thiazole
Formula:C7 H13 N S
SMILES:CC[CH](C)C1=NCCS1
InChi:InChI=1S/C7H13NS/c1-3-6(2)7-8-4-5-9-7/h6H,3-5H2,1-2H3/t6-/m0/s1
Synonyms:2-sec-butyl-4,5-dihydrothiazole
Definition date:2009-12-16
Last modified:2021-03-13
Identifier:2-[(2S)-butan-2-yl]-4,5-dihydro-1,3-thiazole
CY8
CY8
Name:Cyclopamine
Formula:C27 H41 N O2
SMILES:OC6CC5=CCC4C(CC3=C(C1(OC2CC(CNC2C1C)C)CCC34)C)C5(C)CC6
InChi:InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
Synonyms:(3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol
Definition date:2014-01-07
Last modified:2021-03-13
Release date:2014-03-05
Identifier:(3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol
HS1
HS1
Name:2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-N-oxo-ethanamide
Formula:C12 H16 N2 O7 S
SMILES:O=NC(=O)CN(S(=O)(=O)c1ccc(OC)cc1)CC(O)CO
InChi:InChI=1S/C12H16N2O7S/c1-21-10-2-4-11(5-3-10)22(19,20)14(6-9(16)8-15)7-12(17)13-18/h2-5,9,15-16H,6-8H2,1H3/t9-/m0/s1
Synonyms:(S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-oxoethyl)benzenesulfonamide
Definition date:2008-11-04
Last modified:2021-03-13
Identifier:N~2~-[(2S)-2,3-dihydroxypropyl]-N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxoglycinamide
YTT
YTT
Name:(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
Formula:C18 H18 N2 O4
SMILES:O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3
InChi:InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
Synonyms:cyclo(tyrosyl-tyrosyl)
Definition date:2009-03-12
Last modified:2021-03-13
Identifier:(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
CZM
CZM
Name:'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-DIAMINE'
Formula:C22 H20 N2 O2
SMILES:Oc3c(/C=N/c2ccccc2/N=C/c1cccc(c1O)C)cccc3C
InChi:InChI=1S/C22H20N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h3-14,25-26H,1-2H3/b23-13+,24-14+
Synonyms:3,3'-ME2-SALOPHEN
Definition date:2003-01-30
Last modified:2021-03-13
Identifier:2,2'-{benzene-1,2-diylbis[nitrilo(E)methylylidene]}bis(6-methylphenol)

245396

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