 | | 3KK | | Name: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxy-2-methylpropanethioate | | Formula: | C25 H42 N7 O18 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(O)(C)C | | InChi: | InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,16-,17-,18+,22-/m1/s1 | | Synonyms: | 2-Hydroxyisobutyryl-Coenzyme A | | Definition date: | 2014-09-04 | | Last modified: | 2021-03-01 | | Release date: | 2015-03-11 | | Identifier: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxy-2-methylpropanethioate (non-preferred name) |
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 | | 3KL | | Name: | (5beta,9beta)-3-oxocholan-24-oic acid | | Formula: | C24 H38 O3 | | SMILES: | O=C(O)CCC(C1CCC2C1(C)CCC4C2CCC3CC(=O)CCC34C)C | | InChi: | InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 | | Synonyms: | 3-keto-lithocholic acid | | Definition date: | 2013-02-08 | | Last modified: | 2021-03-01 | | Release date: | 2013-06-26 | | Identifier: | (5beta,9beta)-3-oxocholan-24-oic acid |
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 | | 3L1 | | Name: | (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol | | Formula: | C10 H13 N5 O3 | | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N | | InChi: | InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m1/s1 | | Synonyms: | L-2'-deoxyadenosine | | Definition date: | 2008-02-18 | | Last modified: | 2021-03-01 | | Identifier: | 9-(2-deoxy-beta-L-erythro-pentofuranosyl)-9H-purin-6-amine |
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 | | 3L2 | | Name: | (4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione | | Formula: | C27 H34 O9 | | SMILES: | O=C1OC5CC4OC2C=C(C)CCC2(COC(=O)C(O)C(C)CCOC(=O)C=CC=C1)C5(C)C34OC3 | | InChi: | InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1 | | Synonyms: | Verrucarin A | | Definition date: | 2014-09-11 | | Last modified: | 2021-03-01 | | Release date: | 2014-10-22 | | Identifier: | (4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione |
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 | | 3LA | | Name: | 3-OXODODECANOIC ACID | | Formula: | C12 H22 O3 | | SMILES: | O=C(CCCCCCCCC)CC(=O)O | | InChi: | InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15) | | Synonyms: | 3-OXO-LAURIC ACID | | Definition date: | 2009-11-16 | | Last modified: | 2021-03-01 | | Identifier: | 3-oxododecanoic acid |
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 | | 3M5 | | Name: | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide | | Formula: | C14 H23 N O4 | | SMILES: | O=C1OCCC1NC(=O)CC(=O)CCCCCCC | | InChi: | InChI=1S/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17)/t12-/m0/s1 | | Synonyms: | N-(3-Oxodecanoyl)-L-homoserine lactone | | Definition date: | 2014-09-22 | | Last modified: | 2021-03-01 | | Release date: | 2015-02-25 | | Identifier: | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide |
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 | | 3ML | | Name: | [(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid | | Formula: | C7 H8 O4 | | SMILES: | O=C1OC(C(=C1)C)CC(=O)O | | InChi: | InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/t5-/m0/s1 | | Synonyms: | 3-methylmuconolactone | | Definition date: | 2009-05-14 | | Last modified: | 2021-03-01 | | Identifier: | [(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid |
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 | | 591 | | Name: | (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one | | Formula: | C19 H19 N7 O | | SMILES: | O=C4N(C(=NC4(c1cn(nc1)CC)c3cccc(c2cncnc2)c3)N)C | | InChi: | InChI=1S/C19H19N7O/c1-3-26-11-16(10-23-26)19(17(27)25(2)18(20)24-19)15-6-4-5-13(7-15)14-8-21-12-22-9-14/h4-12H,3H2,1-2H3,(H2,20,24)/t19-/m0/s1 | | Synonyms: | WAY-256591 | | Definition date: | 2011-06-03 | | Last modified: | 2021-03-01 | | Identifier: | (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one |
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 | | QB5 | | Name: | N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide | | Formula: | C21 H22 N4 O3 | | SMILES: | CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3 | | InChi: | InChI=1S/C21H22N4O3/c1-15(26)25-19-8-7-17(21(27)23-10-9-18-12-22-14-24-18)11-20(19)28-13-16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24)(H,23,27)(H,25,26) | | Synonyms: | 4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide | | Definition date: | 2020-06-01 | | Last modified: | 2021-03-01 | | Release date: | 2020-07-29 | | Identifier: | 4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide |
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 | | 5A0 | | Name: | 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine | | Formula: | C17 H21 F2 N5 S2 | | SMILES: | c12ncnc(c1cc(CC(F)F)s2)N3CCN(CC3)C4=NCC(S4)(C)C | | InChi: | InChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3 | | Synonyms: | MI-859 | | Definition date: | 2015-08-28 | | Last modified: | 2021-03-01 | | Release date: | 2015-09-09 | | Identifier: | 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine |
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 | | 5A1 | | Name: | 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine | | Formula: | C17 H18 F5 N5 S2 | | SMILES: | c14c(c(ncn1)N2CCN(CC2)C=3SC(C)(C)CN=3)cc(C(C(F)(F)F)(F)F)s4 | | InChi: | InChI=1S/C17H18F5N5S2/c1-15(2)8-23-14(29-15)27-5-3-26(4-6-27)12-10-7-11(16(18,19)17(20,21)22)28-13(10)25-9-24-12/h7,9H,3-6,8H2,1-2H3 | | Synonyms: | MI-273 | | Definition date: | 2015-08-28 | | Last modified: | 2021-03-01 | | Release date: | 2015-09-09 | | Identifier: | 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine |
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 | | 5AA | | Name: | N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE | | Formula: | C12 H19 N6 O6 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c2ncnc1N(C)C)C(O)C3N | | InChi: | InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1 | | Synonyms: | PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE | | Definition date: | 2004-12-29 | | Last modified: | 2021-03-01 | | Identifier: | 3'-amino-3'-deoxy-N,N-dimethyladenosine 5'-(dihydrogen phosphate) |
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 | | 5AE | | Name: | 4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one | | Formula: | C8 H12 N4 O5 | | SMILES: | O=C1N=C(N=CN1C2OC(C(O)C2O)CO)N | | InChi: | InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 | | Synonyms: | 5-azacytidine | | Definition date: | 2014-05-19 | | Last modified: | 2021-03-01 | | Release date: | 2014-06-25 | | Identifier: | 4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one |
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 | | 5AL | | Name: | 5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphoryl]adenosine | | Formula: | C13 H19 N6 O8 P | | SMILES: | O=P(OC(=O)C(N)C)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 | | Synonyms: | Alanyl Adenylate | | Definition date: | 2009-06-25 | | Last modified: | 2021-03-01 | | Identifier: | 5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphoryl]adenosine |
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 | | 5AZ | | Name: | 6-amino-1,3,5-triazin-2(1H)-one | | Formula: | C3 H4 N4 O | | SMILES: | NC1=NC=NC(=O)N1 | | InChi: | InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8) | | Synonyms: | 5-Azacytosine | | Definition date: | 2010-01-08 | | Last modified: | 2021-03-01 | | Identifier: | 6-azanyl-1H-1,3,5-triazin-2-one |
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 | | 5BQ | | Name: | 2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione | | Formula: | C14 H13 Cl O5 S | | SMILES: | O=C1C(C(CCC1)=O)C(=O)c2ccc(cc2Cl)S(=O)(C)=O | | InChi: | InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 | | Synonyms: | Sulcotrione | | Definition date: | 2015-09-03 | | Last modified: | 2021-03-01 | | Release date: | 2016-09-07 | | Identifier: | 2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione |
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 | | QDN | | Name: | Quinidine | | Formula: | C20 H24 N2 O2 | | SMILES: | O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C | | InChi: | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 | | Synonyms: | (9S)-6'-methoxycinchonan-9-ol | | Definition date: | 2014-10-15 | | Last modified: | 2021-03-01 | | Release date: | 2015-01-14 | | Identifier: | (9S)-6'-methoxycinchonan-9-ol |
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 | | QEI | | Name: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | | Formula: | C12 H15 N5 O3 | | SMILES: | O=C1c2c(cnc2N=C(N1)N)CNC3C=CC(O)C3O | | InChi: | InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1 | | Synonyms: | queuine | | Definition date: | 2007-12-13 | | Last modified: | 2021-03-01 | | Identifier: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
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 | | 5DK | | Name: | (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine | | Formula: | C14 H22 N5 O7 P | | SMILES: | c1(C)ncc(c(c1O)/C=N/C(CCCN/C(N)=N)C(O)=O)COP(O)(O)=O | | InChi: | InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m1/s1 | | Synonyms: | PLP-DArg | | Definition date: | 2015-09-09 | | Last modified: | 2021-03-01 | | Release date: | 2015-11-25 | | Identifier: | (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine |
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 | | 5DL | | Name: | [(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid | | Formula: | C5 H10 N3 O4 P | | SMILES: | n1cncn1CC(CP(O)(O)=O)O | | InChi: | InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m0/s1 | | Synonyms: | (S)-C348 | | Definition date: | 2015-09-10 | | Last modified: | 2021-03-01 | | Release date: | 2016-09-28 | | Identifier: | [(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid |
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 | | 5H1 | | Name: | 1H-indol-5-ol | | Formula: | C8 H7 N O | | SMILES: | Oc1cc2c(cc1)ncc2 | | InChi: | InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H | | Synonyms: | 5-hydroxyindole | | Definition date: | 2009-01-20 | | Last modified: | 2021-03-01 | | Identifier: | 1H-indol-5-ol |
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 | | 5HY | | Name: | [(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid | | Formula: | C5 H6 N2 O4 | | SMILES: | O=C1NC(=O)NC1CC(=O)O | | InChi: | InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m1/s1 | | Synonyms: | Hydantoin-5-acetic acid | | Definition date: | 2011-03-21 | | Last modified: | 2021-03-01 | | Identifier: | [(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid |
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 | | QKM | | Name: | 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile | | Formula: | C22 H17 F2 N5 O S | | SMILES: | CC(C(c1c(ccc(c1)F)F)(Cn2ncnc2)O)c4nc(c3ccc(cc3)C#N)cs4 | | InChi: | InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 | | Synonyms: | Isavuconazole | | Definition date: | 2019-11-07 | | Last modified: | 2021-03-01 | | Release date: | 2020-10-21 | | Identifier: | 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile |
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 | | LOP | | Name: | (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE | | Formula: | C35 H68 N O8 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCC=C/CCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCC | | InChi: | InChI=1S/C35H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h15-16,33H,3-14,17-32,36H2,1-2H3,(H,39,40)/b16-15-/t33-/m1/s1 | | Synonyms: | LAURYL OLEYL PHOSPHATIDYL ETHANOLAMINE | | Definition date: | 2006-02-09 | | Last modified: | 2021-03-01 | | Identifier: | (1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(dodecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate |
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 | | LPS | | Name: | O-{HYDROXY[((2R)-2-HYDROXY-3-{[(1S)-1-HYDROXYPENTADECYL]OXY}PROPYL)OXY]PHOSPHORYL}-L-SERINE | | Formula: | C21 H44 N O9 P | | SMILES: | O=C(O)C(N)COP(=O)(OCC(O)COC(O)CCCCCCCCCCCCCC)O | | InChi: | InChI=1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19+,20-/m1/s1 | | Synonyms: | LYSOPHOSPHOTIDYLSERINE | | Definition date: | 2003-02-21 | | Last modified: | 2021-03-01 | | Identifier: | O-[(R)-hydroxy{[(2R)-2-hydroxy-3-{[(1R)-1-hydroxypentadecyl]oxy}propyl]oxy}phosphoryl]-L-serine |
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