introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of 7-hydroxyisoflavones that is 3-phenyl-4H-chromen-4-one which is substituted by a hydroxy group at position 7 and chloro groups at positions 2' and 4'. It is a SIRT1 activator. It is a member of 7-hydroxyisoflavones and a dichlorobenzene.
IUPAC name: 3-(2,4-dichlorophenyl)-7-hydroxychromen-4-one
SMILES: O=c1c(-c2ccc(Cl)cc2Cl)coc2cc(O)ccc12
SELFIES: [O][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1]
InChI: InChI=1S/C15H8Cl2O3/c16-8-1-3-10(13(17)5-8)12-7-20-14-6-9(18)2-4-11(14)15(12)19/h1-7,18H
Topological polar surface area: 46.5
XLogP: 4.1
The molecule is a hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic. It is a hydroxamic acid and an aromatic ether.
IUPAC name: 2-(4-butoxyphenyl)-N-hydroxyacetamide
SMILES: CCCCOc1ccc(CC(O)=NO)cc1
SELFIES: [C][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][C][Branch1][C][O][=N][O][C][=C][Ring1][O]
InChI: InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
Topological polar surface area: 58.6
XLogP: 1.9
The molecule is a chromenol that is 2-(3,4-dihydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a chromenol, a polyphenol, a secondary allylic alcohol and an enol. It is a conjugate acid of a (4S)-2,3-dehydroleucocyanidin(1-).
IUPAC name: (4S)-2-(3,4-dihydroxyphenyl)-4H-chromene-3,4,5,7-tetrol
SMILES: OC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2[C@@H]1O
SELFIES: [O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13,16-21H/t13-/m0/s1
Topological polar surface area: 131.0
XLogP: 0.8
The molecule is a tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has a role as a bacterial metabolite. It is an aromatic ketone, a cyclic ketone, an enol, an enone, an ether, a polyphenol, a tetracenomycin and a disaccharide derivative.
IUPAC name: (1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
SMILES: CO[C@@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12
SELFIES: [C][O][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][O][C@@][Branch2][Ring2][=Branch1][O][C@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][N][O][C][C@@H1][Ring2][Ring2][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-40,42H,7,9-10H2,1-4H3/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1
Topological polar surface area: 239.0
XLogP: 1.5
The molecule is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a beclomethasone.
IUPAC name: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILES: CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
SELFIES: [C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][O][C]
InChI: InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
Topological polar surface area: 107.0
XLogP: 3.0
The molecule is a tetrapeptide composed of L-aspartic acid, two L-tryptophan units and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-tryptophan and a L-valine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](N)CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Branch1][N][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C31H36N6O7/c1-16(2)27(31(43)44)37-30(42)25(12-18-15-34-23-10-6-4-8-20(18)23)36-29(41)24(35-28(40)21(32)13-26(38)39)11-17-14-33-22-9-5-3-7-19(17)22/h3-10,14-16,21,24-25,27,33-34H,11-13,32H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,39)(H,43,44)/t21-,24-,25-,27-/m0/s1
Topological polar surface area: 220.0
XLogP: -0.7
The molecule is an N-acyl-L-glutamic acid in which the acyl group is specified as beta-citryl. It has a role as a human metabolite and an iron chelator. It is a tetracarboxylic acid and a N-acyl-L-glutamic acid. It derives from a citric acid.
IUPAC name: 3-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-3-hydroxypentanedioic acid
SMILES: O=C(O)CC[C@H](N=C(O)C(O)(CC(=O)O)CC(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1
Topological polar surface area: 199.0
XLogP: -2.8
The molecule is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl group at the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoberteroin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfanyl-N-sulfooxyhexanimidothioate
SMILES: CSCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][S][C][C][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9-/t8-,10-,11+,12-,13+/m1/s1
Topological polar surface area: 225.0
XLogP: -0.2
The molecule is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and a hexadecanoic acid.
IUPAC name: [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.0
The molecule is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp.
IUPAC name: (2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is a phenolate anion obtained by deprotonation of 5-hydroxy group of aklaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aklaviketone.
IUPAC name: (1R,2R)-2-ethyl-2,7-dihydroxy-1-methoxycarbonyl-4,6,11-trioxo-1,3-dihydrotetracen-5-olate
SMILES: CC[C@@]1(O)CC(=O)c2c(cc3c(c2O)C(=O)c2c([O-])cccc2C3=O)[C@H]1C(=O)OC
SELFIES: [C][C][C@@][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/p-1/t17-,22+/m0/s1
Topological polar surface area: 141.0
XLogP: 3.3
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate.
IUPAC name: 2-hydroxyethylazanium;nitrate
SMILES: O=[N+]([O-])[O-].[NH3+]CCO
SELFIES: [O][=N+1][Branch1][C][O-1][O-1].[NH3+1][C][C][O]
InChI: InChI=1S/C2H7NO.NO3/c3-1-2-4;2-1(3)4/h4H,1-3H2;/q;-1/p+1
Topological polar surface area: 111.0
The molecule is a polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite. It is an acetate ester, a cyclic ketal, an oxabicycloalkane, a polyketide, a tertiary alcohol and a tricarboxylic acid.
IUPAC name: (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILES: CC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC/C=C/[C@H](C)CCCc1ccccc1)[C@H]2O)[C@H](C)Cc1ccccc1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][Branch2][=Branch1][#Branch1][C][C][C][C@][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Ring2][O][Ring1][S][C@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][/C][=C][/C@H1][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring2][Ring2][O][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26+,30+,32+,33+,34+,38-,39+,40-/m0/s1
Topological polar surface area: 223.0
XLogP: 5.5
The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.
IUPAC name: (2R,3S)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one
SMILES: CC(C)=CC(=O)/C=C(/C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C
SELFIES: [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][C][C@@][Branch1][C][C][O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1][C@@H1][Ring1][S][C]
InChI: InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24+/m0/s1
Topological polar surface area: 72.8
XLogP: 5.1
The molecule is the trialkylammonium ion resulting from the protonation of the amino group of thebaine. It is a conjugate acid of a thebaine.
IUPAC name: (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium
SMILES: COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5
SELFIES: [C][O][C][=C][C][=C][C@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@][Ring1][N][Branch1][#Branch1][C][C][NH1+1][Ring1][=C][C][C@H1][Ring2][Ring1][Ring2][O][Ring1][=Branch2]
InChI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1
Topological polar surface area: 32.1
XLogP: 2.2
The molecule is a primary nitroalkane that is heptane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a heptane.
IUPAC name: 1-nitroheptane
SMILES: CCCCCCC[N+](=O)[O-]
SELFIES: [C][C][C][C][C][C][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H15NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3
Topological polar surface area: 45.8
XLogP: 3.2
The molecule is an organosulfonate oxoanion which is also a monocarboxylic acid anion obtained by deprotonation of the sulfo and carboxy groups of tartrazine acid. It is a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a tartrazine acid.
IUPAC name: 5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
SMILES: O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1
SELFIES: [O][=C][Branch1][C][O-1][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-3
Topological polar surface area: 229.0
XLogP: 0.9
The molecule is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.
IUPAC name: (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,30-dione
SMILES: COC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)OC
SELFIES: [C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C]
InChI: InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
Topological polar surface area: 52.6
XLogP: 12.3
The molecule is a synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an allyl group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane alkaloid and a tertiary alcohol. It is a conjugate base of a naloxone(1+). It derives from a hydride of a morphinan.
IUPAC name: (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
SELFIES: [C][=C][C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][Ring1][S]
InChI: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
Topological polar surface area: 70.0
XLogP: 2.1
The molecule is a guanidinium ion obtained by protonation of the guanidino group and cytidine ring of agmatidine. Nucleotide used in tRNA Ile2 at position 34 in Archaea. Ensures the tRNA only charges Ile and not Met.
IUPAC name: 4-[[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]butyl-(diaminomethylidene)azanium
SMILES: N=C(N)NCCCCNc1[nH]c(=[NH2+])cc[n+]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][N][C][NH1][C][=Branch1][C][=NH2+1][C][=C][N+1][=Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H6,15,16,17,18,19,20)/p+2/t8-,10-,11-,12-/m1/s1
Topological polar surface area: 191.0
XLogP: -2.1
The molecule is an enyne that is (4E,15Z,29Z)-dotriaconta-4,15,29-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28S-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
IUPAC name: (3R,4E,15Z,28S,29Z)-dotriaconta-4,15,29-trien-1,31-diyne-3,28-diol
SMILES: C#C/C=C\[C@@H](O)CCCCCCCCCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C
SELFIES: [C][#C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C][#C]
InChI: InChI=1S/C32H52O2/c1-3-5-28-32(34)30-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-29-31(33)4-2/h1-2,5-7,26,28-29,31-34H,8-25,27,30H2/b7-6-,28-5-,29-26+/t31-,32+/m0/s1
Topological polar surface area: 40.5
XLogP: 10.8
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]henicosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C38H77NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-37(42)39-35(33-40)38(43)36(41)31-28-25-22-20-19-21-24-27-30-34(2)3/h34-36,38,40-41,43H,4-33H2,1-3H3,(H,39,42)/t35-,36+,38-/m0/s1
Topological polar surface area: 89.8
XLogP: 14.1
The molecule is a secondary alcohol that is ethanol in which one of the hydrogens at position 1 has been replaced by a cyclopentyl group. It is a member of cyclopentanes and a secondary alcohol.
IUPAC name: 1-cyclopentylethanol
SMILES: CC(O)C1CCCC1
SELFIES: [C][C][Branch1][C][O][C][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C7H14O/c1-6(8)7-4-2-3-5-7/h6-8H,2-5H2,1H3
Topological polar surface area: 20.2
XLogP: 1.8
The molecule is a polyazaalkane that is the 1,5,9,13,17-pentaaza derivative of heptodecane. It has a role as a marine metabolite. It is a polyazaalkane, a primary amino compound and a secondary amino compound. It is a conjugate base of a caldopentamine(4+).
IUPAC name: N'-[3-[3-(3-aminopropylamino)propylamino]propyl]propane-1,3-diamine
SMILES: NCCCNCCCNCCCNCCCN
SELFIES: [N][C][C][C][N][C][C][C][N][C][C][C][N][C][C][C][N]
InChI: InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2
Topological polar surface area: 88.1
XLogP: -1.5
The molecule is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 5'. Isolated from the leaves of Macaranga sampsonii, it exhibits cytotoxicity against several human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of flavonols and a pentahydroxyflavone.
IUPAC name: 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxychromen-4-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(CC=C(C)C)c(O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C30H34O7/c1-16(2)7-6-8-18(5)10-12-21-22(13-19(11-9-17(3)4)26(33)27(21)34)30-29(36)28(35)25-23(32)14-20(31)15-24(25)37-30/h7,9-10,13-15,31-34,36H,6,8,11-12H2,1-5H3/b18-10+
Topological polar surface area: 127.0
XLogP: 7.9