 | 4O7 | Name: | (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1
5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol | Formula: | C28 H30 N4 O3 | SMILES: | O1C2n6c4c3n(C1(C(C(C2)NC)OC)C)c8c(c3C7C(c4c5ccccc56)C(NC7)O)cccc8 | InChi: | InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,16-17,20,23,26-27,29-30,33H,12-13H2,1-3H3/t16-,17-,20-,23-,26-,27-,28+/m1/s1 | Synonyms: | staurosporine | Definition date: | 2015-04-27 | Last modified: | 2020-06-17 | Release date: | 2016-03-09 | Identifier: | (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol |
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 | 4OP | Name: | (2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium | Formula: | C7 H14 N O3 | SMILES: | O=C(O)C1[N+](C)(C)CC(O)C1 | InChi: | InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1 | Synonyms: | CIS-4OH-D-PROLINE BETAINE | Definition date: | 2013-01-30 | Last modified: | 2020-06-17 | Release date: | 2013-02-08 | Identifier: | (2R,4R)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium |
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 | M27 | Name: | bis(mu2-oxo)-octaoxo-dimolybdenum (VI) | Formula: | Mo2 O10 | SMILES: | [O-][Mo]1([O-])([O-])([O-])O[Mo]([O-])([O-])([O-])([O-])O1 | InChi: | InChI=1S/2Mo.10O/q | Synonyms: | dimolybdate [Mo(VI)2O10]8- | Definition date: | 2013-06-04 | Last modified: | 2020-06-17 | Identifier: | 2,2,2,2,4,4,4,4-octakis(oxidanidyl)-1,3-dioxa-2$l^{6},4$l^{6}-dimolybdacyclobutane |
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 | M28 | Name: | 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID | Formula: | C9 H11 N O4 S | SMILES: | O=S(=O)(c1ccc(cc1)CCC(=O)O)N | InChi: | InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14) | Synonyms: | P-CARBOXYETHYLBENZENESULFONAMIDE | Definition date: | 2006-10-27 | Last modified: | 2020-06-17 | Identifier: | 3-(4-sulfamoylphenyl)propanoic acid |
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 | 4P4 | Name: | 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide | Formula: | C22 H20 F N5 O2 | SMILES: | c1c(F)cccc1c5nc2c(c(cnc2N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5 | InChi: | InChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29) | Synonyms: | GNE-495 | Definition date: | 2015-04-30 | Last modified: | 2020-06-17 | Release date: | 2015-09-02 | Identifier: | 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide |
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 | 4P6 | Name: | (3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine | Formula: | C15 H14 N2 S | SMILES: | c1cncc(c1)C=2/C(CCCN=2)=C/c3cccs3 | InChi: | InChI=1S/C15H14N2S/c1-5-13(11-16-7-1)15-12(4-2-8-17-15)10-14-6-3-9-18-14/h1,3,5-7,9-11H,2,4,8H2/b12-10+ | Synonyms: | 2-thiophenylmethylene anabaseine | Definition date: | 2015-04-30 | Last modified: | 2020-06-17 | Release date: | 2015-05-13 | Identifier: | (3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine |
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 | 4P7 | Name: | (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine | Formula: | C15 H15 N3 | SMILES: | c1cc(cnc1)C=3C(=Cc2ccnc2)CCCN=3 | InChi: | InChI=1S/C15H15N3/c1-4-14(11-16-6-1)15-13(3-2-7-18-15)9-12-5-8-17-10-12/h1,4-6,8-11,17H,2-3,7H2/b13-9+ | Synonyms: | 3-pyrrolylmethylene anabaseine | Definition date: | 2015-04-30 | Last modified: | 2020-06-17 | Release date: | 2015-05-13 | Identifier: | (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine |
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 | M30 | Name: | N-cyclohexylglycine | Formula: | C8 H15 N O2 | SMILES: | O=C(O)CNC1CCCCC1 | InChi: | InChI=1S/C8H15NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h7,9H,1-6H2,(H,10,11) | Synonyms: | (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide | Definition date: | 2011-02-17 | Last modified: | 2020-06-17 | Identifier: | N-cyclohexylglycine |
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 | 4PL | Name: | 7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one | Formula: | C8 H7 N O3 | SMILES: | O=C1OCc2c1c(O)c(nc2)C | InChi: | InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3 | Synonyms: | 4-Pyridoxolactone | Definition date: | 2011-05-18 | Last modified: | 2020-06-17 | Identifier: | 7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one |
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 | 4PO | Name: | alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone | Formula: | C10 H14 N2 O2 | SMILES: | CC(C)(C)[N+]([O-])=Cc1cc[n+]([O-])cc1 | InChi: | InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8- | Synonyms: | 4-POBN | Definition date: | 2010-01-21 | Last modified: | 2020-06-17 | Identifier: | N-tert-butyl-1-(1-oxidanidylpyridin-1-ium-4-yl)methanimine oxide |
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 | 4PT | Name: | (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY
BUTOXY)PROPYL BUTYRATE | Formula: | C17 H36 O22 P4 | SMILES: | O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O | InChi: | InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1 | Synonyms: | DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE | Definition date: | 2004-06-21 | Last modified: | 2020-06-17 | Identifier: | (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butanoate |
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 | 4PW | Name: | Levoglucosan | Formula: | C6 H10 O5 | SMILES: | OC1C(C2OC(C1O)OC2)O | InChi: | InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 | Synonyms: | (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol | Definition date: | 2015-05-05 | Last modified: | 2020-06-17 | Release date: | 2015-09-16 | Identifier: | (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) |
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 | 4Q1 | Name: | fumitremorgen B | Formula: | C27 H33 N3 O5 | SMILES: | COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCCC3C(N4C5C=C(/C)C)=O)O)O)CC=C(C)C | InChi: | InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 | Synonyms: | (5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-
octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione | Definition date: | 2015-05-07 | Last modified: | 2020-06-17 | Release date: | 2015-11-04 | Identifier: | (5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione |
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 | M51 | Name: | {(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone | Formula: | C22 H30 N6 O S | SMILES: | O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2)C)CC4)C5 | InChi: | InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 | Synonyms: | Teneligliptin | Definition date: | 2011-11-08 | Last modified: | 2020-06-17 | Release date: | 2012-10-19 | Identifier: | {(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone |
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 | 4ST | Name: | 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE | Formula: | C28 H30 N4 O3 | SMILES: | O=C4NCc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8 | InChi: | InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,17,20,26,29H,4,6,8,10,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | Synonyms: | AFN941 | Definition date: | 2005-03-14 | Last modified: | 2020-06-17 | Identifier: | (5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,10,11,12,13,15,16-decahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one |
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 | 4TZ | Name: | 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE | Formula: | C16 H14 N6 O3 S | SMILES: | O=S(=O)(Oc1ccc(cc1)CN(n2cnnc2)c3ccc(C#N)cc3)N | InChi: | InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24) | Synonyms: | 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE | Definition date: | 2005-02-01 | Last modified: | 2020-06-17 | Identifier: | 4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate |
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 | 4U3 | Name: | 5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate) | Formula: | C9 H13 Cl N3 O7 P | SMILES: | C1(N=C(N)C(Cl)=CN1C2OC(COP(=O)(O)O)C(O)C2)=O | InChi: | InChI=1S/C9H13ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 | Synonyms: | 5-Chloro-5'-deoxycytidine | Definition date: | 2015-05-27 | Last modified: | 2020-06-17 | Release date: | 2015-08-19 | Identifier: | 5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate) |
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 | 4UO | Name: | 2,3-dihydroxanthosine | Formula: | C10 H12 N4 O6 | SMILES: | O=C1NC(=O)Nc2c1ncn2C3C(C(C(O3)CO)O)O | InChi: | InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 | Synonyms: | Xanthosine | Definition date: | 2015-06-01 | Last modified: | 2020-06-17 | Release date: | 2015-07-01 | Identifier: | 2,3-dihydroxanthosine |
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 | M8F | Name: | N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine | Formula: | C14 H25 N3 O6 S2 | SMILES: | O=C(NC(C(=O)O)CCSC)C(NC(=O)CCCC(C(=O)O)N)CS | InChi: | InChI=1S/C14H25N3O6S2/c1-25-6-5-9(14(22)23)17-12(19)10(7-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9+,10-/m0/s1 | Synonyms: | L-D-(A-aminoadipoyl)-L-cysteinyl-D-methionine | Definition date: | 2011-01-19 | Last modified: | 2020-06-17 | Identifier: | N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine |
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 | 4V6 | Name: | (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide | Formula: | C10 H13 Cl N2 O2 S | SMILES: | c2c1S(N(C(C)N(c1ccc2Cl)C)C)(=O)=O | InChi: | InChI=1S/C10H13ClN2O2S/c1-7-12(2)9-5-4-8(11)6-10(9)16(14,15)13(7)3/h4-7H,1-3H3/t7-/m1/s1 | Synonyms: | BPAM-321 | Definition date: | 2015-06-04 | Last modified: | 2020-06-17 | Release date: | 2016-02-17 | Identifier: | (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide |
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 | M98 | Name: | (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHY
L)PYRIDINE 1-OXIDE | Formula: | C23 H18 F8 N2 O4 S | SMILES: | FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4 | InChi: | InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m0/s1 | Synonyms: | 2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3
-HEXAFLUOROPROPAN-2-OL | Definition date: | 2006-01-20 | Last modified: | 2020-06-17 | Identifier: | 2-{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol |
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 | 4VO | Name: | (2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-m
ethanonaphtho[2,1-g]indol-10-ol | Formula: | C28 H32 N2 O2 | SMILES: | C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C5(C6)C)c7ccccc7)OC | InChi: | InChI=1S/C28H32N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3/t22-,23+,24+,25+,26-,27+,28+/m1/s1 | Synonyms: | BU72 | Definition date: | 2015-06-06 | Last modified: | 2020-06-17 | Release date: | 2015-08-05 | Identifier: | (2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol |
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 | MA5 | Name: | 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETHYL)-2H-PY
RAN-3,4,5-TRIOL | Formula: | C20 H36 O11 | SMILES: | O(CCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO | InChi: | InChI=1S/C20H36O11/c21-8-11-13(23)14(24)16(26)20(29-11)31-18-12(9-22)30-19(17(27)15(18)25)28-7-6-10-4-2-1-3-5-10/h10-27H,1-9H2/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1 | Synonyms: | CYCLOHEXYLETHYL-BETA-D-MALTOSIDE | Definition date: | 2005-10-19 | Last modified: | 2020-06-17 | Identifier: | 2-cyclohexylethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
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 | 4WW | Name: | bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~]
diiron(2+) | Formula: | C8 H6 Fe2 N2 O3 S2 | SMILES: | O=C1[Fe]|2(S|3CCCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+] | InChi: | InChI=1S/C3H6S2.2CN.3CO.2Fe/c4-2-1-3-5 | Synonyms: | propane-dithiolato-bridged [2Fe2S] cluster | Definition date: | 2015-06-15 | Last modified: | 2020-06-17 | Release date: | 2015-11-11 |
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 | 4WX | Name: | bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(sulfanediyldimethanethiolatato-1kappaS:2kappaS)diiron(2+) | Formula: | C7 H4 Fe2 N2 O3 S3 | SMILES: | O=C1[Fe]|2(S|3CSCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+] | InChi: | InChI=1S/C2H4S3.2CN.3CO.2Fe/c3-1-5-2-4 | Synonyms: | sulfuro-dimethyl-dithiolato-bridged [2Fe2S] cluster | Definition date: | 2015-06-15 | Last modified: | 2020-06-17 | Release date: | 2015-11-11 |
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