introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a branched-chain saturated fatty acid comprising hexadecanoic (palmitic) acid substituted at position 15 by a methyl group. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isoheptadecanoate.
IUPAC name: 15-methylhexadecanoic acid
SMILES: CC(C)CCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
Topological polar surface area: 37.3
XLogP: 6.6
The molecule is an indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-methoxyglucobrassicin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
SMILES: COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
SELFIES: [C][O][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring2][Ring1][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][C][Ring2][Ring1][=N][=Ring2][Ring1][=Branch2]
InChI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1
Topological polar surface area: 225.0
XLogP: -0.1
The molecule is an oligosaccharide sulfate consisting of 2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 6-O-sulfo-2-sulfoamino-alpha-D-glucopyranosyl and 2-O-sulfo-L-idopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is an oligosaccharide sulfate and a member of sulfamic acids.
IUPAC name: (2R,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)C(O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][O][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][S][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][O][C@H1][Ring1][=N][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][S][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C24H40N2O36S5/c27-1-3-7(28)8(29)5(25-63(38,39)40)22(54-3)59-14-11(32)16(62-67(50,51)52)24(60-18(14)20(35)36)57-12-4(2-53-65(44,45)46)55-23(6(9(12)30)26-64(41,42)43)58-13-10(31)15(61-66(47,48)49)21(37)56-17(13)19(33)34/h3-18,21-32,37H,1-2H2,(H,33,34)(H,35,36)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/t3-,4-,5-,6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,21?,22-,23-,24-/m1/s1
Topological polar surface area: 646.0
XLogP: -11.1
The molecule is a phospholipid consisting of 1,1-dimethylpiperidinium-4-yl hydrogen phosphate in which the hydrogen is replaced by a stearyl (octadecyl) group. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a phospholipid and an ammonium betaine. It derives from an octadecan-1-ol.
IUPAC name: (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
SELFIES: [C][C][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][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3
Topological polar surface area: 58.6
XLogP: 8.3
The molecule is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has a role as an anaesthetic. It is an organofluorine compound, an organochlorine compound and an ether. It derives from a methoxyethane.
IUPAC name: 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane
SMILES: FC(F)OC(F)(F)C(F)Cl
SELFIES: [F][C][Branch1][C][F][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Cl]
InChI: InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
Topological polar surface area: 9.2
XLogP: 2.1
The molecule is a member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. It has a role as an EC 3.5.1.5 (urease) inhibitor and an algal metabolite. It derives from an acetamide. It is a tautomer of a N-hydroxyacetimidic acid.
IUPAC name: N-hydroxyacetamide
SMILES: CC(O)=NO
SELFIES: [C][C][Branch1][C][O][=N][O]
InChI: InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
Topological polar surface area: 49.3
XLogP: -1.6
The molecule is a zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group. It is a tautomer of a diphthamide.
IUPAC name: (2S)-3-[2-[(3S)-4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-5-yl]-2-azaniumylpropanoate
SMILES: C[N+](C)(C)[C@@H](CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=N)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][O][C][=Branch1][C][=N][O]
InChI: InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1
Topological polar surface area: 140.0
XLogP: -2.9
The molecule is a disaccharide that is D-galactitol in which the hydroxy group at position 3 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a galactitol.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H27NO11/c1-5(19)15-9-12(24)11(23)8(4-18)25-14(9)26-13(7(21)3-17)10(22)6(20)2-16/h6-14,16-18,20-24H,2-4H2,1H3,(H,15,19)/t6-,7+,8-,9-,10+,11-,12-,13-,14+/m1/s1
Topological polar surface area: 209.0
XLogP: -5.2
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with the hydroxy group of ethanol. It has a role as a human xenobiotic metabolite and a human blood serum metabolite. It derives from an arachidonic acid.
IUPAC name: ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
SELFIES: [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][C]
InChI: InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3/b9-8-,12-11-,15-14-,18-17-
Topological polar surface area: 26.3
XLogP: 7.0
The molecule is a norlignan that is 3-deoxypentodialdo-5,4-oxirose substituted at positions 1 and 4 by 3,4-dihydroxyphenyl groups. It is isolated from the rhizomes of Curculigo crassifolia and exhibits strong radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, an epoxide, a tertiary alcohol, a secondary alcohol, a norlignan, an aromatic ketone and a secondary alpha-hydroxy ketone.
IUPAC name: 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-3-hydroxyoxiran-2-yl]-2-hydroxypropan-1-one
SMILES: O=C(c1ccc(O)c(O)c1)C(O)CC1(c2ccc(O)c(O)c2)OC1O
SELFIES: [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][O][O]
InChI: InChI=1S/C17H16O8/c18-10-3-1-8(5-12(10)20)15(23)14(22)7-17(16(24)25-17)9-2-4-11(19)13(21)6-9/h1-6,14,16,18-22,24H,7H2
Topological polar surface area: 151.0
XLogP: 0.4
The molecule is the structure is based on pmid:19138128. There is not evidence supporting the stereoconfiguration of the (R)-citryl group on N(2), so if you find evidence supporting it being (S) you are welcome to change the structure. It is a conjugate base of a staphyloferrin A.
IUPAC name: 2-[2-[[(4R)-4-carboxylato-4-[(3,4-dicarboxylato-3-hydroxybutanoyl)amino]butyl]amino]-2-oxoethyl]-2-hydroxybutanedioate
SMILES: O=C([O-])CC(O)(CC([O-])=NCCC[C@@H](N=C([O-])CC(O)(CC(=O)[O-])C(=O)O)C(=O)[O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch2][Ring2][#Branch2][C][C][Branch1][C][O-1][=N][C][C][C][C@@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-5/t8-,16?,17?/m1/s1
Topological polar surface area: 299.0
XLogP: -1.2
The molecule is a sphingoid that is hexadecasphingosine substituted at position 14 by a methyl group. It is an aminodiol and a sphingoid. It is a conjugate base of a 14-methylhexadecasphingosine(1+).
IUPAC name: (E,2S,3R)-2-amino-14-methylhexadec-4-ene-1,3-diol
SMILES: CCC(C)CCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C17H35NO2/c1-3-15(2)12-10-8-6-4-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/b13-11+/t15?,16-,17+/m0/s1
Topological polar surface area: 66.5
XLogP: 4.5
The molecule is the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is an organic sodium salt and a one-carbon compound. It contains a clondronate(2-).
IUPAC name: disodium;[dichloro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate
SMILES: O=P([O-])([O-])C(Cl)(Cl)P(=O)(O)O.[Na+].[Na+]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][P][=Branch1][C][=O][Branch1][C][O][O].[Na+1].[Na+1]
InChI: InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2
Topological polar surface area: 121.0
The molecule is an L-lysyl-L-glutamine dipetide in which the N(6) of the lysyl residue is linked to an acid-form fluorescein derivative and the glutamine residue carries an N-(2,4-dinitrophenyl)-L-alanine-containing substituent. It is used as a fluorescently labelled hapten. It has a role as an epitope and a hapten. It contains a 2,4-dinitrophenyl group.
IUPAC name: 5-[[(5S)-5-amino-6-[[(2S)-1-[[(5S)-6-amino-5-[3-[2-[2-[[(2S)-2-carboxy-2-(2,4-dinitroanilino)ethyl]amino]-2-oxoethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILES: N=C(O)[C@H](CCCCN=C(O)[C@H](CCC(=O)O)N=C(O)[C@@H](N)CCCCN=C(S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)N=C(O)CCOCCOCC(O)=NC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
SELFIES: [N][=C][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][S][N][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][S][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch2][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][Branch1][C][O][=N][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C54H63N11O20S/c55-37(5-1-3-19-58-54(86)60-29-7-11-33(36(23-29)52(75)76)48-34-12-9-31(66)25-43(34)85-44-26-32(67)10-13-35(44)48)50(73)63-40(15-16-47(70)71)51(74)57-18-4-2-6-39(49(56)72)62-45(68)17-20-83-21-22-84-28-46(69)59-27-41(53(77)78)61-38-14-8-30(64(79)80)24-42(38)65(81)82/h7-14,23-26,37,39-41,61,66H,1-6,15-22,27-28,55H2,(H2,56,72)(H,57,74)(H,59,69)(H,62,68)(H,63,73)(H,70,71)(H,75,76)(H,77,78)(H2,58,60,86)/t37-,39-,40-,41-/m0/s1
Topological polar surface area: 522.0
XLogP: -1.6
The molecule is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotricyclic compound and a polyphenol.
IUPAC name: 2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILES: CC(C)=CCc1c(O)cc2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][O][Ring2][Ring1][C]
InChI: InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-9,23-24H,6H2,1-4H3
Topological polar surface area: 93.1
XLogP: 4.9
The molecule is a carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality. It has a role as a hapten. It derives from a butyric acid.
IUPAC name: 5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoic acid
SMILES: CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)O)cc1
SELFIES: [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#C]
InChI: InChI=1S/C17H21NO5/c1-12(19)11-15(20)10-7-13-5-8-14(9-6-13)18-16(21)3-2-4-17(22)23/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,18,21)(H,22,23)
Topological polar surface area: 101.0
XLogP: 0.7
The molecule is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a member of benzothiazoles, an organochlorine pesticide and an ethyl ester. It derives from a benazolin.
IUPAC name: ethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILES: CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21
SELFIES: [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][O]
InChI: InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3
Topological polar surface area: 71.9
XLogP: 2.8
The molecule is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enone, an enamide, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid.
IUPAC name: N-[2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]-3-methylbut-2-enamide
SMILES: COC(CN=C(O)C=C(C)C)C1=CC(=O)c2nccc3c2c1nc1ccccc13
SELFIES: [C][O][C][Branch1][=N][C][N][=C][Branch1][C][O][C][=C][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C23H21N3O3/c1-13(2)10-20(28)25-12-19(29-3)16-11-18(27)23-21-15(8-9-24-23)14-6-4-5-7-17(14)26-22(16)21/h4-11,19H,12H2,1-3H3,(H,25,28)
Topological polar surface area: 81.2
XLogP: 2.7
The molecule is a cinnamate ester that is the methyl ester of (E)-3-hydroxycinnamic acid It is a cinnamate ester, a member of phenols and a methyl ester. It derives from a trans-3-coumaric acid.
IUPAC name: methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
SMILES: COC(=O)/C=C/c1cccc(O)c1
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H10O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-7,11H,1H3/b6-5+
Topological polar surface area: 46.5
XLogP: 2.1
The molecule is dianion of pyridoxine 5'-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pyridoxine 5'-phosphate.
IUPAC name: [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate
SMILES: Cc1ncc(COP(=O)([O-])O)c(CO)c1[O-]
SELFIES: [C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch1][Ring1][C][O][=C][Ring1][=C][O-1]
InChI: InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2
Topological polar surface area: 126.0
XLogP: -2.0
The molecule is a mixture of caffeine and sodium benzoate. It is used for the treatment of acute respiratory depression associated with overdosage of CNS depressant drugs and also used in combination with ergotamine to prevent vascular headaches. It contains a caffeine and a sodium benzoate.
IUPAC name: sodium;1,3,7-trimethylpurine-2,6-dione;benzoate
SMILES: Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C([O-])c1ccccc1.[Na+]
SELFIES: [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O].[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Na+1]
InChI: InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1
Topological polar surface area: 98.6
The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans, a monomethoxybenzene, a member of phenols and a primary alcohol.
IUPAC name: 2-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-5-methoxyphenol
SMILES: COc1ccc(-c2cc3cc(CCCO)ccc3o2)c(O)c1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][Branch1][C][C][C][O][=C][C][=C][Ring1][#Branch2][O][Ring1][=N][C][Branch1][C][O][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H18O4/c1-21-14-5-6-15(16(20)11-14)18-10-13-9-12(3-2-8-19)4-7-17(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3
Topological polar surface area: 62.8
XLogP: 3.5
The molecule is a flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding aldehyde. It is a flavin mononucleotide, a ribitol phosphate and an arenecarbaldehyde. It derives from a FMN. It is a conjugate acid of an 8-formyl-8-demethylriboflavin 5'-phosphate(3-).
IUPAC name: [(2R,3S,4S)-5-(8-formyl-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILES: Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C=O
SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C][=O]
InChI: InChI=1S/C17H19N4O10P/c1-7-2-9-10(3-8(7)5-22)21(15-13(18-9)16(26)20-17(27)19-15)4-11(23)14(25)12(24)6-31-32(28,29)30/h2-3,5,11-12,14,23-25H,4,6H2,1H3,(H,20,26,27)(H2,28,29,30)/t11-,12+,14-/m0/s1
Topological polar surface area: 219.0
XLogP: -3.5
The molecule is a UDP-amino sugar that is UDP-N-acetyl-alpha-D-glucosamine having an alpha-D-galactose-1-phospho moiety attached at position 6. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine(3-).
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxymethyl]oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](COP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch2][Ring1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1
Topological polar surface area: 426.0
XLogP: -9.9
The molecule is a member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively. It has a role as an antiparkinson drug, a dopamine agonist, an antidyskinesia agent and a radical scavenger. It is a member of benzothiazoles and a diamine. It is a conjugate base of a pramipexole(2+).
IUPAC name: (6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILES: CCCN[C@H]1CCc2[nH]c(=N)sc2C1
SELFIES: [C][C][C][N][C@H1][C][C][C][NH1][C][=Branch1][C][=N][S][C][=Ring1][=Branch1][C][Ring1][#Branch2]
InChI: InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1
Topological polar surface area: 79.2
XLogP: 1.9
The molecule is an N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. It has a role as an antiinfective agent, an antioxidant, an antiviral drug, an antidote to paracetamol poisoning, a vulnerary, a mucolytic, a human metabolite and a radical scavenger. It is a L-cysteine derivative, an acetylcysteine and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-cysteinate.
IUPAC name: (2R)-2-acetamido-3-sulfanylpropanoic acid
SMILES: CC(O)=N[C@@H](CS)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
Topological polar surface area: 67.4
XLogP: 0.4