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PY8
PY8
Name:6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE
Formula:C13 H14 Br N5 O2 S
SMILES:Brc1c3nc(nc1)Nc2cccc(c2)S(=O)(=O)NCCCN3
InChi:InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)
Synonyms:1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZENACYLCLANONAPHANE-4,4-DIOXIDE
Definition date:2006-11-13
Last modified:2021-03-13
Identifier:6-bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide
SDF
SDF
Name:[(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic acid
Formula:C7 H7 Cl2 O3 P S
SMILES:Clc1cc(Cl)ccc1C(S)P(=O)(O)O
InChi:InChI=1S/C7H7Cl2O3PS/c8-4-1-2-5(6(9)3-4)7(14)13(10,11)12/h1-3,7,14H,(H2,10,11,12)/t7-/m1/s1
Synonyms:alpha-Sulfanyl(2,4-dichlorobenzyl)phosphonic acid
Definition date:2009-08-19
Last modified:2021-03-13
Identifier:[(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic acid
SDN
SDN
Name:[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
Formula:C16 H14 O5
SMILES:O=C2c1c(O)cccc1C=C3C2=C(OC(C3)CC(=O)O)C
InChi:InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1
Synonyms:4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3-c]-pyran-3-(S)-acetic acid
Definition date:2007-11-30
Last modified:2021-03-13
Identifier:[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
PYQ
PYQ
Name:PYROQUILON
Formula:C11 H11 N O
SMILES:O=C3N2c1c(cccc1CC2)CC3
InChi:InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
Synonyms:1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE
Definition date:2000-10-25
Last modified:2021-03-13
Identifier:1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
B08
B08
Name:(1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID
Formula:C20 H20 O7 P2
SMILES:O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3cccc(c2ccccc2)c3
InChi:InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
Synonyms:[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Definition date:2007-01-30
Last modified:2021-03-13
Identifier:[1-hydroxy-2-(1,1':3',1''-terphenyl-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
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
RKS
RKS
Name:methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate
Formula:C24 H36 N4 O10
SMILES:O=C(OC)C(NC(=O)C(NC(=O)c1cccc(O)c1O)CCCCN(O)C(=O)C)CCCCN(O)C(=O)C
InChi:InChI=1S/C24H36N4O10/c1-15(29)27(36)13-6-4-10-18(25-22(33)17-9-8-12-20(31)21(17)32)23(34)26-19(24(35)38-3)11-5-7-14-28(37)16(2)30/h8-9,12,18-19,31-32,36-37H,4-7,10-11,13-14H2,1-3H3,(H,25,33)(H,26,34)/t18-,19+/m1/s1
Synonyms:2,3-catecholamide bis-lysine(hydroxamate) methyl ester
Definition date:2009-06-19
Last modified:2021-03-13
Identifier:methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate
TMJ
TMJ
Name:N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
Formula:C15 H15 Cl N2 O2 S
SMILES:Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNCC3
InChi:InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
Synonyms:7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
Definition date:2007-01-26
Last modified:2021-03-13
Identifier:N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
STD
STD
Name:STREPTOLYDIGIN
Formula:C32 H44 N2 O9
SMILES:O=C(NC)C(C)C2C(=O)/C(C(=O)N2C1OC(C)C(O)CC1)=C(O)/C=C/C(=C/C(C5OC4(OC(C=CC34OC3)C5C)C)C)C
InChi:InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1
Synonyms:2-PYRROLIDINEACETAMIDE
Definition date:2005-08-01
Last modified:2021-03-13
Identifier:(2S)-2-{(2S,4E)-4-{(2E,4E,6R)-6-[(1R,2R,5R,6S,7R)-1,6-dimethylspiro[8,9-dioxabicyclo[3.3.1]non-3-ene-2,2'-oxiran]-7-yl]-1-hydroxy-4-methylhepta-2,4-dien-1-ylidene}-1-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3,5-dioxopyrrolidin-2-yl}-N-methylpropanamide
XBT
XBT
Name:2-[(1R)-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-/m1/s1
Synonyms:2-sec-butyl-4,5-dihydrothiazole
Definition date:2009-12-16
Last modified:2021-03-13
Identifier:2-[(2R)-butan-2-yl]-4,5-dihydro-1,3-thiazole
T8B
T8B
Name:Thermorubin
Formula:C32 H24 O12
SMILES:O=C(OC)C=5OC(=O)c4c(O)c3c(OC)c2c(OC)c(C(=O)C=C(/O)c1ccccc1O)c(cc2cc3cc4C=5)CC(=O)O
InChi:InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-
Synonyms:{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
Definition date:2011-12-09
Last modified:2021-03-13
Identifier:{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
TNF
TNF
Name:PICRIC ACID
Formula:C6 H3 N3 O7
SMILES:O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1O)[N+]([O-])=O
InChi:InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
Synonyms:2,4,6-TRINITROPHENOL
Definition date:2002-02-27
Last modified:2021-03-13
Identifier:2,4,6-trinitrophenol
QFM
QFM
Name:2-((2-chlorobenzyl)thio)-4,5-dihydro-1H-imidazole
Formula:C10 H11 Cl N2 S
SMILES:C1N=C(NC1)SCc2ccccc2Cl
InChi:InChI=1S/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)
Synonyms:2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
Definition date:2019-10-22
Last modified:2021-03-13
Release date:2019-11-20
Identifier:2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
SUB
SUB
Name:3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER
Formula:C23 H28 N2 O5 S2
SMILES:O=S(=O)(N2C(C(=O)NC(C(=O)OCC)Cc1ccccc1)CSCC2)c3ccc(cc3)C
InChi:InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1
Synonyms:(3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-PHENYLALANINE ETHYL ESTER
Definition date:2001-10-18
Last modified:2021-03-13
Identifier:ethyl N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-phenylalaninate
SFC
SFC
Name:(S)-IBUPROFENOYL-COENZYME A
Formula:C34 H53 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O)C(c4ccc(cc4)CC(C)C)C
InChi:InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H8,35,36,37,38,39,42,45,47,48,49,50,51,52,53)/p+1/t20-,23+,26+,27+,28-,32+/m0/s1
Synonyms:[5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID
Definition date:2006-03-23
Last modified:2021-03-13
Identifier:6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-{(3S,5R,9R,20S)-3,5,9-trihydroxy-8,8-dimethyl-20-[4-(2-methylpropyl)phenyl]-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-1-yl}tetrahydrofuran-2-yl]-7H-purin-9-ium (non-preferred name)
TNM
TNM
Name:[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxy-phosphinic acid
Formula:C9 H15 N5 O7 P2
SMILES:C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)O[P](O)(O)=O
InChi:InChI=1S/C9H15N5O7P2/c1-6(20-5-22(15,16)21-23(17,18)19)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1
Synonyms:Tenofovir-monophosphate
Definition date:2008-12-18
Last modified:2021-03-13
Identifier:[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxy-phosphinic acid
B20
B20
Name:1,2-dihydro-1,2-azaborinine
Formula:C4 H6 B N
SMILES:B1C=CC=CN1
InChi:InChI=1S/C4H6BN/c1-2-4-6-5-3-1/h1-6H
Synonyms:1,2-DIHYDRO-1,2-AZABORINE
Definition date:2009-05-21
Last modified:2021-03-13
Identifier:1,2-dihydro-1,2-azaborinine
RML
RML
Name:(11,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)
Formula:C40 H26 N12 Ru
SMILES:n1c3c6c5c4c(c3nc2c1cc(c(c2)C)C)cccn4[Ru+2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%10c89)n%13c%14c%11c(nccn%11%12)ccc%14ncc%13
InChi:InChI=1S/C20H14N4.2C10H6N4.Ru/c1-11-9-15-16(10-12(11)2)24-20-14-6-4-8-22-18(14)17-13(19(20)23-15)5-3-7-21-17
Synonyms:Lambda-[Ru(1,4,5,8-tetraazaphenanthrene)2(11,12-dimethyl-dipyridophenazine)]2+
Definition date:2012-03-07
Last modified:2021-03-13
Release date:2013-03-06
Identifier:(11,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)
B24
B24
Name:1-ethyl-1,2-dihydro-1,2-azaborinine
Formula:C6 H10 B N
SMILES:B1C=CC=CN1CC
InChi:InChI=1S/C6H10BN/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Synonyms:1-ETHYL-2-HYDRO-1,2-AZABORINE
Definition date:2009-05-21
Last modified:2021-03-13
Identifier:1-ethyl-1,2-dihydro-1,2-azaborinine
XCT
XCT
Name:4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)PYRIMIDIN-2(1H)-ONE
Formula:C10 H16 N3 O7 P
SMILES:O=C1N=C(N)C=CN1C2OC(C(O)CC2)COP(=O)(O)O
InChi:InChI=1S/C10H16N3O7P/c11-8-3-4-13(10(15)12-8)9-2-1-6(14)7(20-9)5-19-21(16,17)18/h3-4,6-7,9,14H,1-2,5H2,(H2,11,12,15)(H2,16,17,18)/t6-,7+,9+/m0/s1
Synonyms:2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE
Definition date:2006-06-20
Last modified:2021-03-13
Identifier:4-amino-1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)pyrimidin-2(1H)-one
S13
S13
Name:(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Formula:C15 H21 N O6
SMILES:O1C(C(O)C(O)C(O)C13ONC(c2ccc(cc2)C)C3)CO
InChi:InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
Synonyms:(1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
Definition date:2007-09-04
Last modified:2021-03-13
Identifier:(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
B28
B28
Name:(1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID
Formula:C20 H20 O7 P2
SMILES:O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3ccc(c2ccccc2)cc3
InChi:InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
Synonyms:[1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Definition date:2007-01-30
Last modified:2021-03-13
Identifier:[1-hydroxy-2-(1,1':4',1''-terphenyl-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
B29
B29
Name:[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID
Formula:C20 H18 O8 P2
SMILES:O=P(O)(O)C(O)(P(=O)(O)O)Cc4cccc(c2cccc1c3c(oc12)cccc3)c4
InChi:InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
Synonyms:[2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Definition date:2007-01-30
Last modified:2021-03-13
Identifier:[2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)
ZZ4
ZZ4
Name:4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine
Formula:C16 H11 Cl2 N5
SMILES:Clc1ccc(c(Cl)c1)c3nc(ncc3/N=N/c2ccccc2)N
InChi:InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+
Synonyms:4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE
Definition date:2009-05-08
Last modified:2021-03-13
Identifier:4-(2,4-dichlorophenyl)-5-[(E)-phenyldiazenyl]pyrimidin-2-amine
QGB
QGB
Name:5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine
Formula:C19 H27 Cl N6 O
SMILES:C[CH]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[CH](CO1)Cc4ccc(Cl)cc4
InChi:InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1
Synonyms:5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine
Definition date:2020-06-16
Last modified:2021-03-13
Release date:2020-11-11
Identifier:5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine

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