 | | SSO | | Name: | 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT | | Formula: | C9 H18 O9 S2 | | SMILES: | [O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1 | | InChi: | InChI=1S/C9H20O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6-,7+,8-,9+,19-/m1/s1 | | Synonyms: | SALACINOL | | Definition date: | 2004-06-22 | | Last modified: | 2021-03-01 | | Identifier: | ({[(1S,2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name) |
|
 | | SSS | | Name: | N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID | | Formula: | C13 H19 N4 O12 P | | SMILES: | O=C(O)CC(C(=O)O)NC(=O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9-,12+/m0/s1 | | Synonyms: | N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID | | Definition date: | 2006-05-24 | | Last modified: | 2021-03-01 | | Identifier: | N-{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid |
|
 | | VOG | | Name: | (1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol | | Formula: | C10 H21 N O7 | | SMILES: | C1(CC(C(C(C1O)O)O)NC(CO)CO)(O)CO | | InChi: | InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 | | Synonyms: | voglibose | | Definition date: | 2018-01-30 | | Last modified: | 2021-03-01 | | Release date: | 2018-02-28 | | Identifier: | (1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
|
 | | XIY | | Name: | 2-HYDROXYMETHYL-BENZOIMIDAZOLE | | Formula: | C8 H8 N2 O | | SMILES: | OCc2nc1ccccc1n2 | | InChi: | InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10) | | Synonyms: | 1H-BENZIMIDAZOL-2-YLMETHANOL | | Definition date: | 2010-07-01 | | Last modified: | 2021-03-01 | | Identifier: | 1H-benzimidazol-2-ylmethanol |
|
 | | U16 | | Name: | METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE | | Formula: | C22 H35 N3 O5 | | SMILES: | O=C(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C(C)C)C)CC(C)C | | InChi: | InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1 | | Synonyms: | 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL ESTER | | Definition date: | 2006-04-03 | | Last modified: | 2021-03-01 | | Identifier: | methyl N-{(2S,3R)-3-amino-2-hydroxy-3-[4-(1-methylethyl)phenyl]propanoyl}-L-alanyl-D-leucinate |
|
 | | XIZ | | Name: | (E)-PYRIDIN-4-YL-ACRYLIC ACID | | Formula: | C8 H7 N O2 | | SMILES: | O=C(O)C=Cc1ccncc1 | | InChi: | InChI=1S/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)/b2-1+ | | Synonyms: | (2E)-3-PYRIDIN-4-YLPROP-2-ENOIC ACID | | Definition date: | 2010-07-01 | | Last modified: | 2021-03-01 | | Identifier: | (2E)-3-pyridin-4-ylprop-2-enoic acid |
|
 | | SE8 | | Name: | 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid | | Formula: | C16 H24 N4 O11 | | SMILES: | O=C(NCC(C(=O)O)N)CC(O)(C(=O)O)CC(=O)NCCNC(=O)CCC(=O)C(=O)O | | InChi: | InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1 | | Synonyms: | Staphyloferrin B | | Definition date: | 2010-05-14 | | Last modified: | 2021-03-01 | | Identifier: | 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid |
|
 | | R71 | | Name: | [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE | | Formula: | C23 H27 Br F N O2 | | SMILES: | O=C(c1ccc(Br)cc1)c2ccc(OCCCCCCN(CC=C)C)cc2F | | InChi: | InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 | | Synonyms: | Ro 48-8071 | | Definition date: | 2002-01-09 | | Last modified: | 2021-03-01 | | Identifier: | (4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone |
|
 | | QSB | | Name: | 3 bromo 4 hydroxybenzoic acid | | Formula: | C7 H5 Br O3 | | SMILES: | OC(=O)c1ccc(O)c(Br)c1 | | InChi: | InChI=1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11) | | Synonyms: | 3-bromanyl-4-oxidanyl-benzoic acid | | Definition date: | 2020-07-31 | | Last modified: | 2021-03-01 | | Release date: | 2020-09-16 | | Identifier: | 3-bromanyl-4-oxidanyl-benzoic acid |
|
 | | UGA | | Name: | URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID | | Formula: | C15 H22 N2 O18 P2 | | SMILES: | O=C(O)C3OC(OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O)C(O)C(O)C3O | | InChi: | InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 | | Synonyms: | UDP-GLUCURONIC ACID | | Definition date: | 1999-12-13 | | Last modified: | 2021-03-01 | | Identifier: | (2S,3S,4S,5R,6R)-6-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) |
|
 | | SEH | | Name: | S-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE | | Formula: | C10 H13 N O4 S2 | | SMILES: | O=S(=O)(O)ON=C(/SCC)Cc1ccccc1 | | InChi: | InChI=1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10- | | Synonyms: | ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE | | Definition date: | 2004-10-08 | | Last modified: | 2021-03-01 | | Identifier: | ethyl (1Z)-2-phenyl-N-(sulfooxy)ethanimidothioate |
|
 | | UGC | | Name: | (2S)-(carbamoylamino)(hydroxy)ethanoic acid | | Formula: | C3 H6 N2 O4 | | SMILES: | O=C(O)C(O)NC(=O)N | | InChi: | InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1 | | Synonyms: | (S)-Ureidoglycolate | | Definition date: | 2014-04-09 | | Last modified: | 2021-03-01 | | Release date: | 2014-07-23 | | Identifier: | (2S)-(carbamoylamino)(hydroxy)ethanoic acid |
|
 | | U1K | | Name: | (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPRIONIC ACID | | Formula: | C10 H16 N2 O3 S | | SMILES: | [O-]c1nsc(c1CC(C(=O)O)[NH3+])C(C)(C)C | | InChi: | InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1 | | Synonyms: | THIO-ATPA | | Definition date: | 2003-08-05 | | Last modified: | 2021-03-01 | | Identifier: | 4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate |
|
 | | YIN | | Name: | (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine | | Formula: | C24 H16 Br2 N4 O | | SMILES: | Brc1ccc(cc1)C2N6N=CNC6=NC4=C2C(Oc3ccccc34)c5ccc(Br)cc5 | | InChi: | InChI=1S/C24H16Br2N4O/c25-16-9-5-14(6-10-16)22-20-21(29-24-27-13-28-30(22)24)18-3-1-2-4-19(18)31-23(20)15-7-11-17(26)12-8-15/h1-13,22-23H,(H,27,28,29)/t22-,23+/m0/s1 | | Synonyms: | chromenotriazolopyrimidine 1 | | Definition date: | 2009-09-25 | | Last modified: | 2021-03-01 | | Identifier: | (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine |
|
 | | X3X | | Name: | bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate | | Formula: | C6 H15 O8 P | | SMILES: | O=P(OCC(O)CO)(OCC(O)CO)O | | InChi: | InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6-/m0/s1 | | Synonyms: | diglycerolphosphate | | Definition date: | 2013-10-14 | | Last modified: | 2021-03-01 | | Release date: | 2013-11-13 | | Identifier: | bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate |
|
 | | UTX | | Name: | 2-cyano-3-((6-(((2-((2-cyanoethyl)(borocaptate-10B)sulfonio)acetyl)carbamoyl)oxy)hexyl)amino)quinoxaline 1,4-dioxide | | Formula: | C21 H29 B12 N6 O5 S | | SMILES: | ON1[CH](NCCCCCCOC(=O)NC(=O)C[SH](CCC#N)[B]2345[B]678[B]9%10%11[B]%12%13%14[B]69%15[B]%12%16%17[B]%13%18%19[B]%10%14%20[B]27%11[B]3%18%20[B]4%16%19[B]58%15%17)[CH](C#N)N(O)c%21ccccc1%21 | | InChi: | InChI=1S/C21H29B12N6O5S/c34-10-7-13-45(15-19(40)37-21(41)44-12-6-2-1-5-11-36-20-18(14-35)38(42)16-8-3-4-9-17(16)39(20)43)33-28-23-22-24(23,28)26(22)27(22)25(22,23)29(23,28,33)31(25,27,33)32(26,27,33)30(24,26,28)33/h3-4,8-9,18,20,36,42-43,45H,1-2,5-7,11-13,15H2,(H,37,40,41)/t18-,20+/m1/s1 | | Synonyms: | UTX-97 | | Definition date: | 2016-12-08 | | Last modified: | 2021-03-01 | | Release date: | 2017-06-28 |
|
 | | 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 |
|
 | | YIX | | Name: | 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea | | Formula: | C19 H23 N5 O S | | SMILES: | O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C | | InChi: | InChI=1S/C19H23N5OS/c1-4-20-19(25)21-11-14-7-5-6-8-16(14)26-15-9-10-17-22-23-18(13(2)3)24(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H2,20,21,25) | | Synonyms: | CE-159167 | | Definition date: | 2011-05-17 | | Last modified: | 2021-03-01 | | Identifier: | 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea |
|
 | | 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 |
|
 | | TNC | | Name: | 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5-TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE | | Formula: | C21 H20 N2 O6 | | SMILES: | O=C(N)C4=C(O)C3=C(O)c2c(O)c1c(O)cccc1cc2CC3C(N(C)C)C4=O | | InChi: | InChI=1S/C21H20N2O6/c1-23(2)16-10-7-9-6-8-4-3-5-11(24)12(8)17(25)13(9)18(26)14(10)19(27)15(20(16)28)21(22)29/h3-6,10,16,24-27H,7H2,1-2H3,(H2,22,29)/t10-,16+/m1/s1 | | Synonyms: | DEHYDRATED SANCYCLINE | | Definition date: | 2003-01-03 | | Last modified: | 2021-03-01 | | Identifier: | (4S,4aR)-4-(dimethylamino)-1,10,11,12-tetrahydroxy-3-oxo-3,4,4a,5-tetrahydrotetracene-2-carboxamide |
|
 | | 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 |
|
 | | SEZ | | Name: | 1,3,5-trimethylbenzene | | Formula: | C9 H12 | | SMILES: | Cc1cc(C)cc(C)c1 | | InChi: | InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 | | Synonyms: | mesitylene | | Definition date: | 2020-11-13 | | Last modified: | 2021-03-01 | | Release date: | 2020-12-02 | | Identifier: | 1,3,5-trimethylbenzene |
|
 | | RZX | | Name: | 2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole | | Formula: | C18 H21 N3 O3 S | | SMILES: | O=S(c2nc1ccccc1n2)Cc3nccc(OCCCOC)c3C | | InChi: | InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1 | | Synonyms: | Rabeprazole | | Definition date: | 2010-11-09 | | Last modified: | 2021-03-01 | | Identifier: | 2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole |
|
 | | 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 |
|
 | | 5R2 | | Name: | 2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate | | Formula: | C37 H50 N6 O9 S | | SMILES: | CCc1nc2ccc(OC)cc2nc1O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C | | InChi: | InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10+/t22-,24+,28-,30-,37+/m0/s1 | | Synonyms: | MK-5172 P1-P3 macrocyclic analogue | | Definition date: | 2015-11-12 | | Last modified: | 2021-03-01 | | Release date: | 2016-01-13 |
|
