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IMK
IMK
Name:2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE
Formula:C14 H18 N2 O5
SMILES:OC1C(O)C(O)C(OC1CO)c3nc2cc(ccc2n3)C
InChi:InChI=1S/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/t9-,10-,11+,12-,13-/m1/s1
Synonyms:2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,2,3-BENZIMIDAZOLE
Definition date:2004-10-05
Last modified:2020-06-17
Identifier:(1S)-1,5-anhydro-1-(5-methyl-1H-benzimidazol-2-yl)-D-glucitol
2GZ
2GZ
Name:P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(neopentylamino)-1-oxopentan-2-yl)phosphonamidic acid
Formula:C20 H34 N3 O5 P
SMILES:O=C(NCC(C)(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
InChi:InChI=1S/C20H34N3O5P/c1-15(2)11-17(18(24)21-13-20(3,4)5)23-29(26,27)14-22-19(25)28-12-16-9-7-6-8-10-16/h6-10,15,17H,11-14H2,1-5H3,(H,21,24)(H,22,25)(H2,23,26,27)/t17-/m0/s1
Synonyms:N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2,2-dimethylpropyl)-L-leucinamide
Definition date:2013-10-17
Last modified:2020-06-17
Release date:2014-04-02
Identifier:N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2,2-dimethylpropyl)-L-leucinamide
2H3
2H3
Name:(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol
Formula:C6 H12 O6
SMILES:OC1C(O)C(O)C(O)C(O)C1O
InChi:InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
Synonyms:scyllo-inositol
Definition date:2013-10-18
Last modified:2020-06-17
Release date:2015-04-15
Identifier:(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol
IMR
IMR
Name:IMINORIBITOL
Formula:C5 H11 N O3
SMILES:OCC1NCC(O)C1O
InChi:InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5-/m1/s1
Synonyms:2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
Definition date:2001-03-29
Last modified:2020-06-17
Identifier:(2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol
2HB
2HB
Name:N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
Formula:C21 H23 N5 O3 S
SMILES:O=S5(=O)CCN(Cc4ccc(c2cccc1nc(nn12)NC(=O)C3CC3)cc4)CC5
InChi:InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
Synonyms:G146034
Definition date:2014-03-28
Last modified:2020-06-17
Release date:2014-11-19
Identifier:N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
2HC
2HC
Name:(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID
Formula:C9 H8 O3
SMILES:O=C(O)/C=C/c1ccccc1O
InChi:InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
Synonyms:TRANS-2-HYDROXYCINNAMIC ACID
Definition date:2003-12-22
Last modified:2020-06-17
Identifier:(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid
IN0
IN0
Name:N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID
Formula:C30 H31 Cl N2 O7
SMILES:O=C(O)CC(C(=O)O)NC(=O)CC1OC(c2cc(Cl)ccc2N(C1=O)CC(C)(C)C)c4c3ccccc3ccc4
InChi:InChI=1S/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/t22-,24+,27+/m0/s1
Synonyms:CP-320473
Definition date:2000-05-24
Last modified:2020-06-17
Identifier:N-{[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid
IN8
IN8
Name:[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
Formula:C19 H18 N4 O3 S2
SMILES:O=C(Nc1nnc(S)s1)CC(c2ccccc2)NC(=O)OCc3ccccc3
InChi:InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1
Synonyms:PNU-141803
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:benzyl {(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl}carbamate
2HN
2HN
Name:(1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
Formula:C14 H11 F5 O6
SMILES:O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2c(F)c(F)c(F)c(F)c2F
InChi:InChI=1S/C14H11F5O6/c15-6-3(7(16)9(18)10(19)8(6)17)1-4-11(21)12(22)5(20)2-14(4,25)13(23)24/h4-5,12,20,22,25H,1-2H2,(H,23,24)/t4-,5-,12+,14-/m1/s1
Synonyms:(1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
Definition date:2012-08-14
Last modified:2020-06-17
Release date:2012-12-14
Identifier:(1R,2S,4S,5R)-1,4,5-trihydroxy-3-oxo-2-(pentafluorobenzyl)cyclohexanecarboxylic acid
2K2
2K2
Name:PKC412
Formula:C35 H30 N4 O4
SMILES:O=C(c1ccccc1)N(C9C(OC)C8(OC(n6c5c3n8c2ccccc2c3c4c(C(=O)NC4)c5c7ccccc67)C9)C)C
InChi:InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
Synonyms:N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonon a[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide
Definition date:2013-11-13
Last modified:2020-06-17
Release date:2015-04-01
Identifier:N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide
JYD
JYD
Name:(2S)-2-sulfanylbutanedioic acid
Formula:C4 H6 O4 S
SMILES:C(C(=O)O)C(S)C(O)=O
InChi:InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1
Synonyms:thiomalate
Definition date:2018-10-18
Last modified:2020-06-17
Release date:2019-01-30
Identifier:(2S)-2-sulfanylbutanedioic acid
2KZ
2KZ
Name:2-amino maleic acid
Formula:C4 H5 N O4
SMILES:O=C(O)C=C(N)C(=O)O
InChi:InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h1H,5H2,(H,6,7)(H,8,9)/b2-1+
Synonyms:(2E)-2-aminobut-2-enedioic acid
Definition date:2014-04-11
Last modified:2020-06-17
Release date:2015-03-11
Identifier:(2E)-2-aminobut-2-enedioic acid
JY
JY
Name:3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL
Formula:C28 H38 O2
SMILES:OC4CC(=C/C=C2CCCC3(C)C(C(C)Cc1cccc(O)c1)CCC23)/C(=C)CC4
InChi:InChI=1S/C28H38O2/c1-19-9-12-25(30)18-23(19)11-10-22-7-5-15-28(3)26(13-14-27(22)28)20(2)16-21-6-4-8-24(29)17-21/h4,6,8,10-11,17,20,25-27,29-30H,1,5,7,9,12-16,18H2,2-3H3/b22-10+,23-11-/t20-,25+,26-,27+,28-/m1/s1
Synonyms:22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3
Definition date:2001-06-06
Last modified:2020-06-17
Identifier:3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}phenol (non-preferred name)
JZ0
JZ0
Name:o-cresol
Formula:C7 H8 O
SMILES:Cc1ccccc1O
InChi:InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Synonyms:ortho-cresol,2-methylphenol
Definition date:2009-06-15
Last modified:2020-06-17
Identifier:2-methylphenol
JZ3
JZ3
Name:Guaiacol
Formula:C7 H8 O2
SMILES:Oc1ccccc1OC
InChi:InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
Synonyms:2-methoxyphenol
Definition date:2009-06-16
Last modified:2020-06-17
Identifier:2-methoxyphenol
JZA
JZA
Name:4-[(1,1-dioxido-1,2-thiazetidin-2-yl)carbonyl]morpholine
Formula:C7 H12 N2 O4 S
SMILES:O=C(N1CCOCC1)N2CCS2(=O)=O
InChi:InChI=1S/C7H12N2O4S/c10-7(8-1-4-13-5-2-8)9-3-6-14(9,11)12/h1-6H2
Synonyms:beta-sultam
Definition date:2009-08-10
Last modified:2020-06-17
Identifier:(1,1-dioxido-1,2-thiazetidin-2-yl)(morpholin-4-yl)methanone
JZQ
JZQ
Name:(4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula:C33 H35 F2 N3 O6 S
SMILES:O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(F)cccc3F)Cc4ccccc4)CSC5(C)C
InChi:InChI=1S/C33H35F2N3O6S/c1-33(2)30(31(42)37-27-21-12-7-6-11-20(21)16-25(27)39)38(18-45-33)32(43)28(41)24(15-19-9-4-3-5-10-19)36-26(40)17-44-29-22(34)13-8-14-23(29)35/h3-14,24-25,27-28,30,39,41H,15-18H2,1-2H3,(H,36,40)(H,37,42)/t24-,25+,27-,28-,30+/m0/s1
Synonyms:KNI-10265
Definition date:2009-10-23
Last modified:2020-06-17
Identifier:(4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
2MD
2MD
Name:GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER
Formula:C20 H28 N10 O13 P2 S2
SMILES:O=C1C=2NC3C(S)C(S)C(OC3NC=2N=C(N)N1)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(O)C6O
InChi:InChI=1S/C20H28N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-12,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,11+,12-,17-,18-/m1/s1
Synonyms:MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE DINUCLEOTIDE)
Definition date:1999-10-08
Last modified:2020-06-17
Identifier:5'-O-[(R)-{[(S)-{[(5aR,6R,7S,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
2NA
2NA
Name:naphthalen-2-ylmethanol
Formula:C11 H10 O
SMILES:OCc2ccc1c(cccc1)c2
InChi:InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
Synonyms:Naphthalenemethanol
Definition date:2008-09-10
Last modified:2020-06-17
Identifier:naphthalen-2-ylmethanol
2O7
2O7
Name:7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile
Formula:C22 H15 Cl2 N3 O
SMILES:Clc4cc(C=1C(=O)N3C(C=1C#N)(Cc2ccc(C#N)cc2)CCC3)cc(Cl)c4
InChi:InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1
Synonyms:(7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile
Definition date:2007-07-16
Last modified:2020-06-17
Identifier:(7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile
K21
K21
Name:4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE
Formula:C25 H32 N2 O2 S
SMILES:O=C(N1Cc2c(SCC1)ccc(OC)c2)CCN4CCC(Cc3ccccc3)CC4
InChi:InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
Synonyms:K201
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
2OW
2OW
Name:methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate
Formula:C20 H24 F N5 O3
SMILES:O=C(OC)N3CCN(Cc2c(F)c(NC(=O)Nc1ccc(nc1)C)ccc2)CC3
InChi:InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
Synonyms:omecamtiv mercarbil
Definition date:2014-04-23
Last modified:2020-06-17
Release date:2015-07-07
Identifier:methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate
544
544
Name:2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
Formula:C31 H30 N2 O5
SMILES:O=C(O)C(N/C(=CC(=O)c1ccccc1)C)Cc4ccc(OCCc2nc(oc2C)c3ccccc3)cc4
InChi:InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1
Synonyms:GW409544
Definition date:2001-10-25
Last modified:2020-06-17
Identifier:N-[(1Z)-1-methyl-3-oxo-3-phenylprop-1-en-1-yl]-O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-L-tyrosine
547
547
Name:2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE
Formula:C25 H26 N4 O
SMILES:n1ccc(c2c1oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5
InChi:InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)
Synonyms:FURANOPYRIDINE 8
Definition date:2007-01-12
Last modified:2020-06-17
Identifier:2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine
K37
K37
Name:4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE
Formula:C8 H4 Br4 N2 S
SMILES:Brc2c1nc(SC)nc1c(Br)c(Br)c2Br
InChi:InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
Synonyms:S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
Definition date:2005-05-18
Last modified:2020-06-17
Identifier:4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-benzimidazole

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数据于2025-07-02公开中

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