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TP7
TP7
Name:Coenzyme B
Formula:C11 H22 N O7 P S
SMILES:C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCS)C(O)=O
InChi:InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1
Synonyms:7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(2S,3R)-3-phosphonooxy-2-(7-sulfanylheptanoylamino)butanoic acid
SH0
SH0
Name:3,3',3'',3'''-[(1R,2S,3S,4S,7S,8S,11S,12S,13S,16S,19S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-1,2,3,4,7,8,11,12,13,16,19,20,22,24-tetradecahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate
Formula:C42 H52 N4 O16
SMILES:O=C(O)CCC1=C(C2=NC1CC5N=C(C=C4NC(=CC3NC(=C2)C(C)(C3CCC(=O)O)CC(=O)O)C(CC(=O)O)(C)C4CCC(=O)O)C(CC(=O)O)C5CCC(=O)O)CC(=O)O
InChi:InChI=1S/C42H52N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,19,21,23-26,30,45-46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t19-,21-,23+,24+,25+,26-,30+,41-,42-/m0/s1
Synonyms:Sirohydrochlorin
Definition date:2014-07-09
Last modified:2021-03-01
Release date:2014-07-16
Identifier:3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,12S,13S,19S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,8,11,12,13,19,20-decahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
WJZ
WJZ
Name:TIOPRONIN
Formula:C5 H9 N O3 S
SMILES:C[CH](S)C(=O)NCC(O)=O
InChi:InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m0/s1
Synonyms:THIOLA
Definition date:2015-06-25
Last modified:2021-03-01
Release date:2015-07-07
Identifier:2-[[(2S)-2-sulfanylpropanoyl]amino]ethanoic 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
QVV
QVV
Name:benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
Formula:C23 H25 N9 O5
SMILES:CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)O)C(NCCn4c3ncnc(c3nc4)N)=O
InChi:InChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35)
Synonyms:SJ000988248
Definition date:2020-01-02
Last modified:2021-03-01
Release date:2021-02-10
Identifier:benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
W42
W42
Name:5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE
Formula:C21 H26 Cl2 N2 O6
SMILES:Clc3c(OCCCCCc1onc(c1)COCOCCO)c(Cl)cc(C2=NCCO2)c3
InChi:InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2
Synonyms:COMPOUND WIN VIII
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}isoxazol-3-yl)methoxy]methoxy}ethanol
VPD
VPD
Name:6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C19 H29 Cl N5 O9 P
SMILES:C(CO)(OCC1C(C(C(O1)n4c2c(c(nc(Cl)n2)NC3CCCC3)cn4)O)O)(COC)P(=O)(O)O
InChi:InChI=1S/C19H29ClN5O9P/c1-32-9-19(8-26,35(29,30)31)33-7-12-13(27)14(28)17(34-12)25-16-11(6-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h6,10,12-14,17,26-28H,2-5,7-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19-/m1/s1
Synonyms:OP-0105244
Definition date:2020-08-31
Last modified:2021-03-01
Release date:2020-09-23
Identifier:6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
TAK
TAK
Name:6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
Formula:C24 H25 N5 O
SMILES:O(c4ccc(c2cn3ncc(c1ccncc1)c3nc2)cc4)CCN5CCCCC5
InChi:InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
Synonyms:Dorsomorphin
Definition date:2008-01-21
Last modified:2021-03-01
Identifier:6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
TAP
TAP
Name:7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Formula:C21 H28 N7 O16 P3 S
SMILES:NC(=S)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Synonyms:TATP
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
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
VPP
VPP
Name:(2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:C23 H29 N5 O8 S
SMILES:O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
InChi:InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17+/m1/s1
Synonyms:(5S)-Penicilloic Acid
Definition date:2013-07-18
Last modified:2021-03-01
Release date:2013-11-06
Identifier:(2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SHH
SHH
Name:OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE
Formula:C14 H20 N2 O3
SMILES:O=C(Nc1ccccc1)CCCCCCC(=O)NO
InChi:InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
Synonyms:SAHA
Definition date:1999-07-30
Last modified:2021-03-01
Identifier:N-hydroxy-N'-phenyloctanediamide
ROF
ROF
Name:3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE
Formula:C17 H14 Cl2 F2 N2 O3
SMILES:Clc3c(NC(=O)c2ccc(OC(F)F)c(OCC1CC1)c2)c(Cl)cnc3
InChi:InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
Synonyms:ROFLUMILAST
Definition date:2004-11-16
Last modified:2021-03-01
Identifier:3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide
SHI
SHI
Name:(S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID
Formula:C6 H8 N2 O4
SMILES:O=C(O)C(N)Cc1conc1O
InChi:InChI=1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
Synonyms:(S)-DES-ME-AMPA
Definition date:2002-09-18
Last modified:2021-03-01
Identifier:3-(3-hydroxyisoxazol-4-yl)-L-alanine
TAX
TAX
Name:(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINIUM
Formula:C26 H30 N O
SMILES:O(c1ccc(cc1)C(c2ccccc2)=C(c3ccccc3)CC)CC[NH+](C)C
InChi:InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25+
Synonyms:CIS FORM OF TAMOXIFEN
Definition date:2000-08-14
Last modified:2021-03-01
Identifier:2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanaminium
B40
B40
Name:(2S)-N-methyl-1-phenylpropan-2-amine
Formula:C10 H15 N
SMILES:N(C(Cc1ccccc1)C)C
InChi:InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
Synonyms:Methamphetamine
Definition date:2009-03-19
Last modified:2021-03-01
Identifier:(2S)-N-methyl-1-phenylpropan-2-amine
TAY
TAY
Name:2,2-dimethylpropanamide
Formula:C5 H11 N O
SMILES:CC(C)(C)C(N)=O
InChi:InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
Synonyms:Trimethylacetamide
Definition date:2009-10-07
Last modified:2021-03-01
Identifier:2,2-dimethylpropanamide
VPU
VPU
Name:[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate
Formula:C18 H25 N3 O7
SMILES:O=C(ON=C1/OC(CO)C(O)C(O)C1NC(=O)CCCC)Nc2ccccc2
InChi:InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1
Synonyms:N-Valeryl-PUGNAc
Definition date:2009-04-15
Last modified:2021-03-01
Identifier:N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]pentanamide (non-preferred name)
TPV
TPV
Name:N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE
Formula:C31 H33 F3 N2 O5 S
SMILES:FC(F)(F)c1ccc(nc1)S(=O)(=O)Nc2cccc(c2)C(C=3C(=O)OC(CCC)(CC=3O)CCc4ccccc4)CC
InChi:InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1
Synonyms:TIPRANAVIR
Definition date:1999-10-06
Last modified:2021-03-01
Identifier:N-(3-{(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide
TBH
TBH
Name:5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID
Formula:C31 H47 N3 O9
SMILES:O=C(O)c1cc(ccc1OCC(=O)O)CC(NC(O)C(NC(O)OC(C)(C)C)Cc2ccccc2)C(O)NCCCCC
InChi:InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1
Synonyms:PNU177836
Definition date:2001-06-26
Last modified:2021-03-01
Identifier:5-[(2S,3R)-2-{[(1S,2S)-2-{[(S)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid
W54
W54
Name:5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE
Formula:C18 H20 Cl2 N2 O3
SMILES:Clc3c(OCCCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3
InChi:InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
Synonyms:WIN54954
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole
5YB
5YB
Name:N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine
Formula:C24 H27 N5 O7
SMILES:C(c1ccc(C(=N)N)cc1)(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O
InChi:InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t17-,18-/m0/s1
Synonyms:Ro-435054
Definition date:2016-01-05
Last modified:2021-03-01
Release date:2016-02-03
Identifier:N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine
W56
W56
Name:5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE
Formula:C19 H24 N2 O3
SMILES:N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3
InChi:InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1
Synonyms:COMPOUND V(S)
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:3-methyl-5-(5-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}pentyl)isoxazole
TBL
TBL
Name:N-[(4-methoxyphenyl)sulfonyl]-D-alanine
Formula:C10 H13 N O5 S
SMILES:O=C(O)C(NS(=O)(=O)c1ccc(OC)cc1)C
InChi:InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
Synonyms:(R)-2-(4-methoxyphenylsulfonamido)propanoic acid
Definition date:2008-09-18
Last modified:2021-03-01
Identifier:N-[(4-methoxyphenyl)sulfonyl]-D-alanine
W59
W59
Name:5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE
Formula:C22 H30 N2 O3
SMILES:N1=C(OCC1CC)c3ccc(OCCCCCCCc2onc(c2)C)cc3
InChi:InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1
Synonyms:COMPOUND III(S)
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methylisoxazole

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