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HS5
HS5
Name:2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide
Formula:C10 H11 F N2 O5 S
SMILES:O=S(=O)(c1ccc(F)cc1)N(CC(=O)N=O)CCO
InChi:InChI=1S/C10H11FN2O5S/c11-8-1-3-9(4-2-8)19(17,18)13(5-6-14)7-10(15)12-16/h1-4,14H,5-7H2
Synonyms:4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)benzenesulfonamide
Definition date:2008-11-04
Last modified:2021-03-01
Identifier:N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-(2-hydroxyethyl)-N-oxoglycinamide
ZMG
ZMG
Name:(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one
Formula:C12 H13 F N2 O S
SMILES:Fc1ccccc1NC2=NC(=O)C(S2)C(C)C
InChi:InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1
Synonyms:(R)-2-(2-fluorophenylamino)-5-isopropylthiazol-4(5H)-one
Definition date:2008-01-09
Last modified:2021-03-01
Identifier:(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one
2M1
2M1
Name:N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide
Formula:C28 H47 N3 O6 S
SMILES:O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
InChi:InChI=1S/C28H47N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-12,19-21,23-25H,13-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/t23-,24+,25+/m1/s1
Synonyms:PHQ-Leu-Leu-Leu-vinylsulfone
Definition date:2013-12-02
Last modified:2021-03-01
Release date:2014-02-12
Identifier:N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide
HT6
HT6
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol
Formula:C18 H29 N5 O S
SMILES:OC1C(CSCCCCCC)CN(C1)Cc2cnc3c2ncnc3N
InChi:InChI=1S/C18H29N5OS/c1-2-3-4-5-6-25-11-14-9-23(10-15(14)24)8-13-7-20-17-16(13)21-12-22-18(17)19/h7,12,14-15,20,24H,2-6,8-11H2,1H3,(H2,19,21,22)/t14-,15+/m1/s1
Synonyms:Hexylthio-DADMe-Immucillin-A
Definition date:2017-09-11
Last modified:2021-03-01
Release date:2018-09-12
Identifier:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol
HTS
HTS
Name:2-MERCAPTOPHENOL
Formula:C6 H6 O S
SMILES:c1c(c(ccc1)S)O
InChi:InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Synonyms:2-HYDROXYTHIOPHENOL
Definition date:2007-02-27
Last modified:2021-03-01
Identifier:2-sulfanylphenol
HTX
HTX
Name:heptan-2-one
Formula:C7 H14 O
SMILES:CCCCCC(C)=O
InChi:InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
Synonyms:2-heptanone
Definition date:2009-11-05
Last modified:2021-03-01
Identifier:heptan-2-one
ZOL
ZOL
Name:ZOLEDRONIC ACID
Formula:C5 H10 N2 O7 P2
SMILES:O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChi:InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
Synonyms:(1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID
Definition date:2005-06-06
Last modified:2021-03-01
Identifier:[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)
ZON
ZON
Name:1-(1,2-benzoxazol-3-yl)methanesulfonamide
Formula:C8 H8 N2 O3 S
SMILES:O=S(=O)(N)Cc2noc1ccccc12
InChi:InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
Synonyms:Zonisamide
Definition date:2010-11-26
Last modified:2021-03-01
Identifier:1-(1,2-benzoxazol-3-yl)methanesulfonamide
ZPH
ZPH
Name:methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoate
Formula:C15 H24 N O5 P
SMILES:O=C(OC)C(OP(=O)(O)C(N)CC(C)C)Cc1ccccc1
InChi:InChI=1S/C15H24NO5P/c1-11(2)9-14(16)22(18,19)21-13(15(17)20-3)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,16H2,1-3H3,(H,18,19)/t13-,14+/m0/s1
Synonyms:LP(0)PHEOMe
Definition date:2010-10-22
Last modified:2021-03-01
Identifier:methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoate
2OY
2OY
Name:N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form)
Formula:C14 H23 Cl N2 O3 S
SMILES:O=S(=O)(NC(CCCCN)C(O)CCl)c1ccc(cc1)C
InChi:InChI=1S/C14H23ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13-14,17-18H,2-4,9-10,16H2,1H3/t13-,14+/m0/s1
Synonyms:Tosyllysine Chloromethyl Ketone (Bound Form)
Definition date:2013-12-19
Last modified:2021-03-01
Release date:2014-04-23
Identifier:N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide
ZPR
ZPR
Name:N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL
Formula:C18 H22 N2 O4
SMILES:O=C(N1C(C=O)CCC1)C3N(C(=O)OCc2ccccc2)CCC3
InChi:InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
Synonyms:Z-PRO-PROLINAL
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:benzyl (2S)-2-{[(2S)-2-formylpyrrolidin-1-yl]carbonyl}pyrrolidine-1-carboxylate
HWU
HWU
Name:(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Formula:C17 H27 N3 O16 P2 S
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3SC(C(O)C(O)C3NC(=O)C)CO)O)O
InChi:InChI=1S/C17H27N3O16P2S/c1-6(22)18-10-13(26)12(25)8(4-21)39-16(10)35-38(31,32)36-37(29,30)33-5-7-11(24)14(27)15(34-7)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12+,13-,14-,15-,16?/m1/s1
Synonyms:URIDINE DIPHOSPHO-5-THIO-N-ACETYLGALACTOSAMINE
Definition date:2014-04-30
Last modified:2021-03-01
Release date:2014-05-28
Identifier:(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
4BQ
4BQ
Name:(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid
Formula:C18 H20 N2 O4
SMILES:O=C(O)C(N)CCC(=O)Nc2ccc(OCc1ccccc1)cc2
InChi:InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1
Synonyms:N-[4-(phenylmethoxy)phenyl]-L-glutamine
Definition date:2008-03-14
Last modified:2021-03-01
Identifier:N-[4-(benzyloxy)phenyl]-L-glutamine
4C0
4C0
Name:3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine
Formula:C19 H19 N3 O3
SMILES:O=C(O)C(NC(=O)CCc1ccccc1)Cc3nc2ccccc2n3
InChi:InChI=1S/C19H19N3O3/c23-18(11-10-13-6-2-1-3-7-13)22-16(19(24)25)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1
Synonyms:(R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamino)-propionic acid
Definition date:2009-10-22
Last modified:2021-03-01
Identifier:3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine
FXV
FXV
Name:METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINOBENZYL)-PROPIONATE
Formula:C25 H27 N4 O4
SMILES:O=C(OC)C(Cc1cc(C(=[NH2+])N)ccc1)C(NC(=O)c3ccc(c2cc[n+]([O-])cc2)cc3)C
InChi:InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1/t16-,22-/m1/s1
Synonyms:FXV673
Definition date:2002-01-31
Last modified:2021-03-01
Identifier:amino{3-[(2R,3R)-2-(methoxycarbonyl)-3-({[4-(1-oxidopyridin-4-yl)phenyl]carbonyl}amino)butyl]phenyl}methaniminium
4D8
4D8
Name:(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
Formula:C29 H46 O3
SMILES:O=C(O)C1(C2CCC3=C(C2(CCC1O)C)CCC4(C)C(C(C)CCC=C(/C)C)CCC34)C
InChi:InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
Synonyms:4alpha-carboxy-4beta-methyl-zymosterol
Definition date:2015-01-29
Last modified:2021-03-01
Release date:2015-02-11
Identifier:(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
FYP
FYP
Name:ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Formula:C15 H14 F N3 O3
SMILES:CCOC(c3c2CN(C(c1c(ccc(c1)F)n2cn3)=O)C)=O
InChi:InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
Synonyms:Flumazenil
Definition date:2018-04-25
Last modified:2021-03-01
Release date:2018-06-27
Identifier:ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
FYU
FYU
Name:2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
Formula:C5 H4 N2 O3
SMILES:N1C(NC(C(=C1)C=O)=O)=O
InChi:InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)
Synonyms:5-formyluracil
Definition date:2015-06-22
Last modified:2021-03-01
Release date:2015-10-21
Identifier:2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
4DW
4DW
Name:N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid
Formula:C20 H19 N5 O6
SMILES:c1(ccc(cc1)C(=O)NC(C(O)=O)[C@H]=[C@H]C(=O)O)CCc2c3c(nc2)NC(=NC3=O)N
InChi:InChI=1S/C20H19N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,7-9,13H,3,6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/b8-7+/t13-/m0/s1
Synonyms:pemetrexed
Definition date:2015-03-05
Last modified:2021-03-01
Release date:2015-12-16
Identifier:(2E,4S)-4-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pent-2-enedioic acid
4FZ
4FZ
Name:4-formylbenzenecarboximidamide
Formula:C8 H8 N2 O
SMILES:NC(=N)c1ccc(C=O)cc1
InChi:InChI=1S/C8H8N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5H,(H3,9,10)
Synonyms:4-formylbenzimidamide
Definition date:2009-11-19
Last modified:2021-03-01
Identifier:4-methanoylbenzenecarboximidamide
G1R
G1R
Name:[(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
Formula:C15 H23 N5 O15 P2
SMILES:O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC3OC(O)C(O)C3O)N
InChi:InChI=1S/C15H23N5O15P2/c16-15-18-11-6(12(25)19-15)17-3-20(11)13-9(23)7(21)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(22)10(24)14(26)34-5/h3-5,7-10,13-14,21-24,26H,1-2H2,(H,27,28)(H,29,30)(H3,16,18,19,25)/t4-,5-,7+,8-,9-,10-,13-,14+/m1/s1
Synonyms:GUANOSINE DIPHOSPHORIBOSE
Definition date:2006-08-30
Last modified:2021-03-01
Identifier:[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
G23
G23
Name:(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
Formula:C23 H27 N3 O4 S
SMILES:O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)O)(C)C)Cc3ccccc3
InChi:InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1
Synonyms:GR123976
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
G2K
G2K
Name:2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
Formula:C25 H25 Cl N4 O5
SMILES:C2(=O)C(O)=C(C(=O)NCCc1ccccc1)N=C(N2)C3CCCN3C(COc4ccccc4Cl)=O
InChi:InChI=1S/C25H25ClN4O5/c26-17-9-4-5-11-19(17)35-15-20(31)30-14-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-13-12-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
Synonyms:SRI-29843
Definition date:2017-07-11
Last modified:2021-03-01
Release date:2018-01-03
Identifier:2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
G2R
G2R
Name:[(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
Formula:C15 H23 N5 O14 P2
SMILES:O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O
InChi:InChI=1S/C15H23N5O14P2/c16-15-18-12-8(13(25)19-15)17-4-20(12)14-11(24)10(23)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(22)5(21)1-30-6/h4-7,9-11,14,21-24H,1-3H2,(H,26,27)(H,28,29)(H3,16,18,19,25)/t5-,6+,7+,9-,10-,11+,14+/m0/s1
Synonyms:GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE
Definition date:2006-08-30
Last modified:2021-03-01
Identifier:[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
G3K
G3K
Name:2-{(2R)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
Formula:C19 H20 Cl N3 O6
SMILES:C1(NC(=NC(=C1O)C(O)=O)C3CCCN3C(=O)C(C)(C)Oc2ccc(Cl)cc2)=O
InChi:InChI=1S/C19H20ClN3O6/c1-19(2,29-11-7-5-10(20)6-8-11)18(28)23-9-3-4-12(23)15-21-13(17(26)27)14(24)16(25)22-15/h5-8,12,24H,3-4,9H2,1-2H3,(H,26,27)(H,21,22,25)/t12-/m1/s1
Synonyms:SRI-29782
Definition date:2017-07-11
Last modified:2021-03-01
Release date:2018-01-03
Identifier:2-{(2R)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid

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數據於2024-09-04公開中

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