 | | E0R | | Name: | 4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid | | Formula: | C18 H15 N3 O4 | | SMILES: | CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12 | | InChi: | InChI=1S/C18H15N3O4/c1-19-14-4-2-3-11-9-13(17(23)21-15(11)14)16(22)20-12-7-5-10(6-8-12)18(24)25/h2-9,19H,1H3,(H,20,22)(H,21,23)(H,24,25) | | Synonyms: | 4-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid | | Definition date: | 2019-09-30 | | Last modified: | 2021-03-13 | | Release date: | 2020-05-06 | | Identifier: | 4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid |
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 | | E0U | | Name: | 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid | | Formula: | C19 H17 N3 O4 | | SMILES: | CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=O)Nc12 | | InChi: | InChI=1S/C19H17N3O4/c1-20-15-7-3-5-12-10-14(19(26)22-17(12)15)18(25)21-13-6-2-4-11(8-13)9-16(23)24/h2-8,10,20H,9H2,1H3,(H,21,25)(H,22,26)(H,23,24) | | Synonyms: | (3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}phenyl)acetic acid | | Definition date: | 2019-09-30 | | Last modified: | 2021-03-13 | | Release date: | 2020-05-06 | | Identifier: | 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid |
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 | | E3D | | Name: | dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium | | Formula: | C9 H10 Cl2 N2 Ru | | SMILES: | c1([Ru](Cl)Cl)n(C)c2c([n+]1C)cccc2 | | InChi: | InChI=1S/C9H10N2.2ClH.Ru/c1-10-7-11(2)9-6-4-3-5-8(9)10 | | Synonyms: | dichlorido(1,3-dimethylbenzimidazol-2-ylidene)ruthenium(II) | | Definition date: | 2017-11-29 | | Last modified: | 2021-03-13 | | Release date: | 2018-05-16 | | Identifier: | dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium |
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 | | E53 | | Name: | Everolimus | | Formula: | C53 H83 N O14 | | SMILES: | CO[CH]1C[CH](CC[CH]1OCCO)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC | | InChi: | InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11-,16-12-,33-17-,37-27+/t32-,34-,35+,36-,38+,39+,40-,41-,43-,44-,45+,46+,48-,49-,53+/m1/s1 | | Synonyms: | (1S,9R,12S,15R,16E,18R,19S,21R,23S,24Z,26Z,28Z,30R,32R,35S)-12-[(2S)-1-[(1S,3S,4R)-4-(2-hydroxyethyloxy)-3-methoxy-cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone | | Definition date: | 2019-10-16 | | Last modified: | 2021-03-13 | | Release date: | 2020-09-16 | | Identifier: | (1~{S},9~{R},12~{S},15~{R},16~{E},18~{R},19~{S},21~{R},23~{S},24~{Z},26~{Z},28~{Z},30~{R},32~{R},35~{S})-12-[(2~{S})-1-[(1~{S},3~{S},4~{R})-4-(2-hydroxyethyloxy)-3-methoxy-cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone |
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 | | EA1 | | Name: | 3H-IMIDAZO[2,1-I]PURINE | | Formula: | C7 H5 N5 | | SMILES: | n2cnc3ncn1c(ncc1)c23 | | InChi: | InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10) | | Synonyms: | 1,N6-ETHENOADENINE | | Definition date: | 2003-07-07 | | Last modified: | 2021-03-13 | | Identifier: | 3H-imidazo[2,1-i]purine |
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 | | 2HI | | Name: | (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4H-CHROMEN-4-ONE | | Formula: | C15 H12 O5 | | SMILES: | O=C1c3c(OC(O)C1c2ccc(O)cc2)cc(O)cc3 | | InChi: | InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m0/s1 | | Synonyms: | 2,7,4'-TRIHYDROXYISOFLAVANONE | | Definition date: | 2005-04-26 | | Last modified: | 2021-03-13 | | Identifier: | (2S,3R)-2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one |
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 | | 2IH | | Name: | 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) | | Formula: | C12 H18 N4 | | SMILES: | n1ccn(c1)CCCCCCn2ccnc2 | | InChi: | InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2 | | Synonyms: | 1,6-DI(IMIDAZOL-1-YL)HEXANE | | Definition date: | 2006-06-29 | | Last modified: | 2021-03-13 | | Identifier: | 1,1'-hexane-1,6-diylbis(1H-imidazole) |
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 | | 2K8 | | Name: | (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid | | Formula: | C7 H9 N5 O3 | | SMILES: | O=C(O)C2NC1=C(N=C(N)NC1=O)NC2 | | InChi: | InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/t2-/m1/s1 | | Synonyms: | 6-carboxy-5,6,7,8-tetrahydropterin | | Definition date: | 2013-11-14 | | Last modified: | 2021-03-13 | | Release date: | 2013-12-25 | | Identifier: | (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid |
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 | | 2LR | | Name: | N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide | | Formula: | C29 H47 N3 O6 | | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(O)C2(OC2)C)CC(C)C)CC(C)C)CC(C)C | | InChi: | InChI=1S/C29H47N3O6/c1-18(2)13-22(25(33)29(7)17-38-29)30-26(34)23(14-19(3)4)31-27(35)24(15-20(5)6)32-28(36)37-16-21-11-9-8-10-12-21/h8-12,18-20,22-25,33H,13-17H2,1-7H3,(H,30,34)(H,31,35)(H,32,36)/t22-,23-,24-,25+,29+/m0/s1 | | Synonyms: | PHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form | | Definition date: | 2013-11-28 | | Last modified: | 2021-03-13 | | Release date: | 2014-02-12 | | Identifier: | N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide |
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 | | 2PU | | Name: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA | | Formula: | C19 H22 N6 O2 | | SMILES: | O=C2c1cccc(c1C3N2CCC3)NC(=O)Nc4nnc(c4)C5NCCC5 | | InChi: | InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1 | | Synonyms: | N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRROLIDIN-2-YL)PYRAZOL-3-YL)UREA | | Definition date: | 2001-02-09 | | Last modified: | 2021-03-13 | | Identifier: | 1-[(9bS)-5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea |
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 | | 2QO | | Name: | (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid | | Formula: | C18 H16 O3 | | SMILES: | O=C(O)C=Cc2ccc(O)c(c1cc(ccc1)CC=C)c2 | | InChi: | InChI=1S/C18H16O3/c1-2-4-13-5-3-6-15(11-13)16-12-14(7-9-17(16)19)8-10-18(20)21/h2-3,5-12,19H,1,4H2,(H,20,21)/b10-8+ | | Synonyms: | (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid | | Definition date: | 2014-01-09 | | Last modified: | 2021-03-13 | | Release date: | 2014-10-08 | | Identifier: | (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid |
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 | | EFD | | Name: | avacopan | | Formula: | C33 H35 F4 N3 O2 | | SMILES: | C1N(C(C(CC1)C(Nc2ccc(c(c2)C(F)(F)F)C)=O)c3ccc(cc3)NC4CCCC4)C(c5c(cccc5F)C)=O | | InChi: | InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1 | | Synonyms: | (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide | | Definition date: | 2018-01-08 | | Last modified: | 2021-03-13 | | Release date: | 2018-05-30 | | Identifier: | (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide |
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 | | EFO | | Name: | Oligomycin A | | Formula: | C45 H74 O11 | | SMILES: | O=C2C(O)(C)C(O)C(C)CC=CC=CC(CC)CCC3OC1(OC(C(CC1)C)CC(O)C)C(C)C(OC(=O)C=CC(C)C(O)C(C(=O)C(C)C(O)C2C)C)C3C | | InChi: | InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1 | | Synonyms: | (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione | | Definition date: | 2012-05-23 | | Last modified: | 2021-03-13 | | Identifier: | (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione |
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 | | EHF | | Name: | (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]butanoic acid | | Formula: | C20 H18 N2 O5 | | SMILES: | O=C(O)C(O)(C=4C=C3c2nc1ccccc1cc2CN3C(=O)C=4CO)CC | | InChi: | InChI=1S/C20H18N2O5/c1-2-20(27,19(25)26)14-8-16-17-12(9-22(16)18(24)13(14)10-23)7-11-5-3-4-6-15(11)21-17/h3-8,23,27H,2,9-10H2,1H3,(H,25,26)/t20-/m0/s1 | | Synonyms: | Camptothecin, open form | | Definition date: | 2013-07-03 | | Last modified: | 2021-03-13 | | Release date: | 2013-07-24 | | Identifier: | (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]butanoic acid |
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 | | EL7 | | Name: | N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]heptadecanamide (non-preferred name) | | Formula: | C43 H76 N2 O10 | | SMILES: | OC2C(C(OC(OCC(NC(CCCCCCCCCCCCCCCC)=O)C(O)C(O)CCCC(NCCCCCCc1ccccc1)=O)C2O)CO)O | | InChi: | InChI=1S/C43H76N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-28-38(49)45-34(32-54-43-42(53)41(52)40(51)36(31-46)55-43)39(50)35(47)27-23-29-37(48)44-30-22-16-15-18-24-33-25-19-17-20-26-33/h17,19-20,25-26,34-36,39-43,46-47,50-53H,2-16,18,21-24,27-32H2,1H3,(H,44,48)(H,45,49)/t34-,35+,36+,39-,40-,41-,42+,43-/m0/s1 | | Synonyms: | aGSA[16,6P] | | Definition date: | 2018-01-19 | | Last modified: | 2021-03-13 | | Release date: | 2019-01-30 | | Identifier: | N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]heptadecanamide (non-preferred name) |
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 | | EM4 | | Name: | N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamide | | Formula: | C52 H94 N2 O10 | | SMILES: | C(C(NC(C(O)C(O)CCCC(=O)NCCCCCCc1ccccc1)COC2OC(CO)C(O)C(O)C2O)=O)CCCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C52H94N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-37-47(58)54-43(41-63-52-51(62)50(61)49(60)45(40-55)64-52)48(59)44(56)36-32-38-46(57)53-39-31-25-24-27-33-42-34-28-26-29-35-42/h26,28-29,34-35,43-45,48-52,55-56,59-62H,2-25,27,30-33,36-41H2,1H3,(H,53,57)(H,54,58)/t43-,44+,45+,48-,49-,50-,51+,52-/m0/s1 | | Synonyms: | aGSA[26,6P] | | Definition date: | 2018-01-19 | | Last modified: | 2021-03-13 | | Release date: | 2019-01-30 | | Identifier: | N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamide (non-preferred name) |
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 | | EMG | | Name: | N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide | | Formula: | C46 H82 N2 O10 | | SMILES: | O=C(CCCCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(O)C(O)CCCC(=O)NCCCCCCc2ccccc2 | | InChi: | InChI=1S/C46H82N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-41(52)48-37(35-57-46-45(56)44(55)43(54)39(34-49)58-46)42(53)38(50)30-26-32-40(51)47-33-25-19-18-21-27-36-28-22-20-23-29-36/h20,22-23,28-29,37-39,42-46,49-50,53-56H,2-19,21,24-27,30-35H2,1H3,(H,47,51)(H,48,52)/t37-,38+,39+,42-,43-,44-,45+,46-/m0/s1 | | Synonyms: | aGSA[20,6P] | | Definition date: | 2018-01-19 | | Last modified: | 2021-03-13 | | Release date: | 2019-01-30 | | Identifier: | N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide (non-preferred name) |
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 | | EMM | | Name: | [METHYL(VINYL)AMINO]METHANOL | | Formula: | C4 H7 N O2 | | SMILES: | O=C(O)N(C=C)C | | InChi: | InChI=1S/C4H7NO2/c1-3-5(2)4(6)7/h3H,1H2,2H3,(H,6,7) | | Synonyms: | N,N-ETHYLMETHYLCARBAMATE | | Definition date: | 2001-12-04 | | Last modified: | 2021-03-13 | | Identifier: | ethenyl(methyl)carbamic acid |
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 | | EOB | | Name: | {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOSPHONIC ACID) | | Formula: | C10 H14 N2 O8 P2 | | SMILES: | O=C(Nc1cccc(c1)NC(=O)CP(=O)(O)O)CP(=O)(O)O | | InChi: | InChI=1S/C10H14N2O8P2/c13-9(5-21(15,16)17)11-7-2-1-3-8(4-7)12-10(14)6-22(18,19)20/h1-4H,5-6H2,(H,11,13)(H,12,14)(H2,15,16,17)(H2,18,19,20) | | Synonyms: | 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DIYL)DIPHOSPHONIC ACID | | Definition date: | 2006-02-17 | | Last modified: | 2021-03-13 | | Identifier: | {benzene-1,3-diylbis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid) |
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 | | 4J6 | | Name: | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid | | Formula: | C15 H26 N4 O6 S2 | | SMILES: | CC(O)C(C=O)C2NC(C(O)=O)=C(SC1CNC(CNS(N)(=O)=O)C1)C2C | | InChi: | InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,17-19,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 | | Synonyms: | Doripenem(open form, pyrroline tautomer form 1, SP2 connection to Thio) | | Definition date: | 2015-11-18 | | Last modified: | 2021-03-13 | | Release date: | 2015-11-25 | | Identifier: | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
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 | | 4KX | | Name: | 1,5 Dienoyl-CoA | | Formula: | C28 H42 N7 O17 P3 S | | SMILES: | n1c(c4c(nc1)n(C2OC(C(C2O)OP(=O)(O)O)COP(O)(OP(O)(OCC(C(C(NCCC(NCCSC(C3=CCCC=C3)=O)=O)=O)O)(C)C)=O)=O)cn4)N | | InChi: | InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1 | | Synonyms: | Cyclohex-1,5-diene-1-carbonyl-CoA | | Definition date: | 2015-04-01 | | Last modified: | 2021-03-13 | | Release date: | 2015-06-24 | | 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} cyclohexa-1,5-diene-1-carbothioate (non-preferred name) |
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 | | 4RF | | Name: | Tripalmitoylglycerol | | Formula: | C51 H98 O6 | | SMILES: | C(CCCCCCCCC)CCCCCC(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC)=O | | InChi: | InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 | | Synonyms: | propane-1,2,3-triyl trihexadecanoate | | Definition date: | 2015-05-14 | | Last modified: | 2021-03-13 | | Release date: | 2016-02-10 | | Identifier: | propane-1,2,3-triyl trihexadecanoate |
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 | | ASS | | Name: | (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine | | Formula: | C29 H39 N3 O | | SMILES: | CC=CN(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n1C | | InChi: | InChI=1S/C29H39N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h4-7,9-10,12-13,16,20-21,24H,8,11,14-15,17-19,22-23H2,1-3H3/b16-4+ | | Synonyms: | ASS234, bound form | | Definition date: | 2014-03-03 | | Last modified: | 2021-03-13 | | Release date: | 2014-04-02 | | Identifier: | (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine |
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 | | AU1 | | Name: | 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine | | Formula: | C10 H16 N6 O9 P2 | | SMILES: | O=P(O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C10H16N6O9P2/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-27(22,23)15-26(19,20)21/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 | | Synonyms: | Adenosine 5-(alpha,beta-imido)diphosphate | | Definition date: | 2013-05-03 | | Last modified: | 2021-03-13 | | Release date: | 2013-07-17 | | Identifier: | 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine |
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 | | AZ8 | | Name: | pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione | | Formula: | C5 H3 N5 O2 | | SMILES: | c12c(ncnn1)C(=O)NC(=O)N2 | | InChi: | InChI=1S/C5H3N5O2/c11-4-2-3(8-5(12)9-4)10-7-1-6-2/h1H,(H2,8,9,10,11,12) | | Synonyms: | 1,6-didemethyltoxoflavin | | Definition date: | 2016-04-18 | | Last modified: | 2021-03-13 | | Release date: | 2016-05-04 | | Identifier: | pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione |
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