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S7M
S7M
Name:[(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}ethyls ulfonium
Formula:C16 H25 N6 O5 S
SMILES:O=C(O)C(N)CC[S+](CC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C16H24N6O5S/c1-2-28(4-3-8(17)16(25)26)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24H,2-5,17H2,1H3,(H2-,18,19,20,25,26)/p+1/t8-,9+,11+,12+,15+,28-/m0/s1
Synonyms:S-ADENOSYL ETHIONINE
Definition date:2013-06-07
Last modified:2020-06-17
Release date:2013-06-19
Identifier:[(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}ethylsulfonium (non-preferred name)
225
225
Name:FELODIPINE
Formula:C18 H19 Cl2 N O4
SMILES:O=C(OC)C1=C(NC(=C(C(=O)OCC)C1c2cccc(Cl)c2Cl)C)C
InChi:InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m1/s1
Synonyms:ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Definition date:2006-10-26
Last modified:2020-06-17
Identifier:ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
22U
22U
Name:D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
Formula:C21 H24 Cl N3 O2
SMILES:O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
Synonyms:(2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
Definition date:2007-11-07
Last modified:2020-06-17
Identifier:D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
232
232
Name:1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-ETHYL]-PIPERIDIN-4-YL]-PROPANE
Formula:C49 H56 N6 O2
SMILES:O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CCN5CCC(CC5)CCCC%10CCN(CC[n+]9cc8c7c6cc(OC)ccc6nc7ccc8cc9)CC%10)C
InChi:InChI=1S/C49H54N6O2/c1-56-38-8-12-44-40(30-38)48-42-32-54(24-18-36(42)6-10-46(48)50-44)28-26-52-20-14-34(15-21-52)4-3-5-35-16-22-53(23-17-35)27-29-55-25-19-37-7-11-47-49(43(37)33-55)41-31-39(57-2)9-13-45(41)51-47/h6-13,18-19,24-25,30-35H,3-5,14-17,20-23,26-29H2,1-2H3/p+2
Synonyms:BIS INTERCALATOR D232
Definition date:1999-10-08
Last modified:2020-06-17
Identifier:2,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)
233
233
Name:[5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER
Formula:C14 H26 N2 O8
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)CCCCCNC(=O)OC
InChi:InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1
Synonyms:BMSC-0013
Definition date:2002-08-13
Last modified:2020-06-17
Identifier:N-{6-[(methoxycarbonyl)amino]hexanoyl}-beta-D-galactopyranosylamine
239
239
Name:6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-NAPHTHAMIDE
Formula:C19 H18 N4 O
SMILES:O=C(Nc1ccc(cc1)CN)c3cc2ccc(C(=[N@H])N)cc2cc3
InChi:InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)
Synonyms:6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
Definition date:2003-04-09
Last modified:2020-06-17
Identifier:N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide
S98
S98
Name:6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C14 H12 N6 O S
SMILES:O=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4
InChi:InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)
Synonyms:1-(2-thienyl)methyl-2-amino-lin-Benzogunaine
Definition date:2008-01-31
Last modified:2020-06-17
Identifier:6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
23Y
23Y
Name:(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside
Formula:C34 H32 O11
SMILES:O(c4cc5OC(c1ccc(O)cc1)C(c2cc(O)cc(O)c2)c5c(C=Cc3ccc(O)cc3)c4)C6OC(C(O)C(O)C6O)CO
InChi:InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1
Synonyms:POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE
Definition date:2013-08-27
Last modified:2020-06-17
Release date:2013-09-11
Identifier:(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside
23Z
23Z
Name:(2R)-1-{5-acetyl-3-[3-{[2-oxo-2-(1H-pyrrol-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazo lo[4,3-c]pyridin-1-yl}-3-[4-(1-hydroxy-1-methylethyl)piperidin-1-yl]propan-2-ol
Formula:C32 H40 F3 N5 O4 S
SMILES:CC(=O)N1CCc2n(C[CH](O)CN3CC[CH](CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)n5cccc5)c4)C(F)(F)F)c2C1
InChi:InChI=1S/C32H40F3N5O4S/c1-21(41)39-15-10-27-25(19-39)30(36-40(27)18-24(42)17-37-13-8-23(9-14-37)31(2,3)44)22-6-7-26(32(33,34)35)28(16-22)45-20-29(43)38-11-4-5-12-38/h4-7,11-12,16,23-24,42,44H,8-10,13-15,17-20H2,1-3H3/t24-/m1/s1
Synonyms:Thioether Acetamide P3 inhibitor
Definition date:2010-01-18
Last modified:2020-06-17
Identifier:2-[5-[5-ethanoyl-1-[(2R)-2-hydroxy-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrol-1-yl-ethanone
S9T
S9T
Name:(1~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Formula:C20 H25 N O4
SMILES:COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23)cc1OC
InChi:InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m0/s1
Synonyms:S-Tetrahydropapaverine
Definition date:2016-07-11
Last modified:2020-06-17
Release date:2016-09-07
Identifier:(1~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
24B
24B
Name:(2,4-DIFLUOROPHENYL)METHANOL
Formula:C7 H6 F2 O
SMILES:Fc1cc(F)ccc1CO
InChi:InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
Synonyms:2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHYL)BENZENE
Definition date:2003-09-11
Last modified:2020-06-17
Identifier:(2,4-difluorophenyl)methanol
24D
24D
Name:N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
Formula:C17 H18 Cl2 N4 O2
SMILES:Clc1ccc(CNC(=O)N2CCC(CC2)Oc3ncccn3)c(Cl)c1
InChi:InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
Synonyms:4-(Pyrimidin-2-yloxy)-piperidine-1-carboxylic acid 2,4-dichloro-benzylamide
Definition date:2009-11-20
Last modified:2020-06-17
Identifier:N-[(2,4-dichlorophenyl)methyl]-4-pyrimidin-2-yloxy-piperidine-1-carboxamide
SA8
SA8
Name:S-5'-AZAMETHIONINE-5'-DEOXYADENOSINE
Formula:C15 H23 N7 O5
SMILES:O=C(O)C(N)CCN(C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
Synonyms:5'-[N-[(3S)-3-AMINO-3-CARBOXYPROPYL]-N-METHYLAMINO]-5'-DEOXYADENOSINE
Definition date:2005-03-16
Last modified:2020-06-17
Identifier:5'-{[(3S)-3-amino-3-carboxypropyl](methyl)amino}-5'-deoxyadenosine
SAG
SAG
Name:(S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE]
Formula:C17 H17 F N2 O2
SMILES:O=C(N)C(/N=C/c2ccc(OCc1cccc(F)c1)cc2)C
InChi:InChI=1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1
Synonyms:SAFINAMIDE
Definition date:2007-07-12
Last modified:2020-06-17
Identifier:(E)-N~2~-({4-[(3-fluorobenzyl)oxy]phenyl}methylidene)-L-alaninamide
SAK
SAK
Name:(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one
Formula:C16 H14 O5
SMILES:O=C2c3c(OC(c1ccc(O)cc1)C2)cc(OC)cc3O
InChi:InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
Synonyms:sakuranetin
Definition date:2008-05-12
Last modified:2020-06-17
Identifier:(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one
SAO
SAO
Name:5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine
Formula:C14 H21 N6 O5 S
SMILES:[NH3+]C(C(O)=O)CCSCC1OC(C(C1O)O)n2cnc3c2ncnc3N
InChi:InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1
Synonyms:S-ADENOSYL-L-HOMOCYSTEINE
Definition date:2016-04-08
Last modified:2020-06-17
Release date:2017-03-15
Identifier:5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine
SAS
SAS
Name:2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID
Formula:C18 H14 N4 O5 S
SMILES:O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(C(=O)O)c(O)cc2)cc3
InChi:InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
Synonyms:SULFASALAZINE
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:2-hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid
SAU
SAU
Name:13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium
Formula:C20 H14 N O4
SMILES:O1c3c(OC1)c2c[n+](c5c(c2cc3)ccc6cc4OCOc4cc56)C
InChi:InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
Synonyms:Sanguinarine
Definition date:2010-07-25
Last modified:2020-06-17
Identifier:13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium
254
254
Name:6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
Formula:C26 H27 N O3
SMILES:O=C(O)c2ccc1cc(ccc1c2)C(=NO)/c3ccc4c(c3)C(CCC4(C)C)(C)C
InChi:InChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23+
Synonyms:SR11254
Definition date:2000-08-08
Last modified:2020-06-17
Identifier:6-[(E)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
SAZ
SAZ
Name:(1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM
Formula:C14 H26 N
SMILES:C1=C(C)CCC([NH+](C)CCC=C(/C)C)C1
InChi:InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1
Synonyms:(4S)-7-AZABISABOLENE
Definition date:2005-03-04
Last modified:2020-06-17
Identifier:(1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium
25B
25B
Name:(1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide
Formula:C27 H34 Cl N O4 S
SMILES:O=C(c1ccc(Cl)cc1)C3C(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCCC)CCCC3
InChi:InChI=1S/C27H34ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-17,22,24-25H,2-3,7-9,12-13,18-19H2,1H3,(H,29,31)/t22-,24+,25+/m0/s1
Synonyms:(1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)hept-1-en-3-yl)cyclohexanecarboxamide
Definition date:2009-05-13
Last modified:2020-06-17
Identifier:(1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide
SB9
SB9
Name:HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE
Formula:C10 H14 N2 O2
SMILES:O=CN(O)CCCc1nc(ccc1)C
InChi:InChI=1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3
Synonyms:SB-505684
Definition date:2005-08-16
Last modified:2020-06-17
Identifier:N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]formamide
262
262
Name:2-FORMYLPHENYL DIHYDROGEN PHOSPHATE
Formula:C7 H7 O5 P
SMILES:O=P(Oc1ccccc1C=O)(O)O
InChi:InChI=1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)
Synonyms:RU78262
Definition date:2003-06-20
Last modified:2020-06-17
Identifier:2-formylphenyl dihydrogen phosphate
PHU
PHU
Name:1-phenylurea
Formula:C7 H8 N2 O
SMILES:O=C(Nc1ccccc1)N
InChi:InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
Synonyms:Phenylurea
Definition date:2011-06-24
Last modified:2020-06-17
Identifier:1-phenylurea
PI2
PI2
Name:2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL] -6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-8-YL}-ACETAMIDE
Formula:C23 H36 N4 O5
SMILES:O=C1NC(C(O)CNCCC(C)C)Cc2ccc(OCCCC(=O)NC1CC(=O)N)cc2
InChi:InChI=1S/C23H36N4O5/c1-15(2)9-10-25-14-20(28)18-12-16-5-7-17(8-6-16)32-11-3-4-22(30)26-19(13-21(24)29)23(31)27-18/h5-8,15,18-20,25,28H,3-4,9-14H2,1-2H3,(H2,24,29)(H,26,30)(H,27,31)/t18-,19-,20+/m0/s1
Synonyms:MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 2
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:2-[(8S,11S)-11-{(1R)-1-hydroxy-2-[(3-methylbutyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide

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数据于2024-07-17公开中

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