introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tricyclic sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 1, 4 and 7. It has a role as a plant metabolite. It is a carbotricyclic compound, a sesquiterpene and a polycyclic olefin. It is an enantiomer of a (-)-alpha-gurjunene.
IUPAC name: (1aS,4S,4aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
SMILES: CC1=C2[C@@H](CC1)[C@@H](C)CC[C@H]1[C@@H]2C1(C)C
SELFIES: [C][C][=C][C@@H1][Branch1][Branch1][C][C][Ring1][Branch1][C@@H1][Branch1][C][C][C][C][C@H1][C@@H1][Ring1][#Branch2][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m0/s1
Topological polar surface area: 0.0
XLogP: 4.1
The molecule is a methanesulfonate (mesylate) salt prepared from equimolar amounts of dabrafenib and methanesulfonic acid. Used for treatment of metastatic melanoma. It has a role as an antineoplastic agent and a B-Raf inhibitor. It contains a dabrafenib.
IUPAC name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methanesulfonic acid
SMILES: CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2cc[nH]c(=N)n2)s1.CS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][F][=C][Branch1][N][C][C][=C][NH1][C][=Branch1][C][=N][N][=Ring1][#Branch1][S][Ring2][Ring1][#C].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)
Topological polar surface area: 210.0
The molecule is an organoammonium salt obtained by combining zofenoprilat with one molar equivalent of L-arginine. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a vasodilator agent. It contains a L-argininium(1+) and a zofenoprilat(1-).
IUPAC name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILES: C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O.N=C(N)NCCC[C@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O].[N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H19NO3S2.C6H14N4O2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11;7-4(5(11)12)2-1-3-10-6(8)9/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-,12+,13+;4-/m10/s1
Topological polar surface area: 212.0
The molecule is a branched amino hexasaccharide, which is a constituent of human breast milk. It is an amino hexasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][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][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][=N][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][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][Ring2][=Branch1][Ring2][O]
InChI: InChI=1S/C40H68N2O31/c1-9(48)41-17-22(53)31(70-38-28(59)24(55)19(50)11(3-43)65-38)14(6-46)67-36(17)63-8-16-21(52)34(30(61)40(69-16)72-33-13(5-45)64-35(62)27(58)26(33)57)73-37-18(42-10(2)49)23(54)32(15(7-47)68-37)71-39-29(60)25(56)20(51)12(4-44)66-39/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35?,36-,37+,38+,39+,40+/m1/s1
Topological polar surface area: 524.0
XLogP: -12.8
The molecule is an emericellamide derived from N-[(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
IUPAC name: (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES: CCCCCC[C@H](C)[C@H]1OC(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)CN=C(O)[C@@H]1C
SELFIES: [C][C][C][C][C][C][C@H1][Branch1][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Ring2][Ring2][C][C]
InChI: InChI=1S/C31H55N5O7/c1-10-11-12-13-14-19(6)26-20(7)27(38)32-16-24(37)36-25(18(4)5)30(41)35-23(15-17(2)3)29(40)33-21(8)28(39)34-22(9)31(42)43-26/h17-23,25-26H,10-16H2,1-9H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t19-,20+,21-,22-,23-,25-,26+/m0/s1
Topological polar surface area: 172.0
XLogP: 4.9
The molecule is the conjugate base of methoxymycolic acid type-3 (IX). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
IUPAC name: (Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoate
SMILES: CC[C@H](C)[C@H](C/C=C\C[C@@H](O)[C@@H](CC)C(=O)[O-])OC
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][/C][=C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O][C]
InChI: InChI=1S/C15H28O4/c1-5-11(3)14(19-4)10-8-7-9-13(16)12(6-2)15(17)18/h7-8,11-14,16H,5-6,9-10H2,1-4H3,(H,17,18)/p-1/b8-7-/t11-,12+,13+,14-/m0/s1
Topological polar surface area: 69.6
XLogP: 3.5
The molecule is an aminoglycoside antibiotic produced by Micromonospora rhodorangea. It blocks polypeptide synthesis by inhibiting the elongation step in both prokaryotic and eukaryotic cells. It has a role as an antiinfective agent, an antiparasitic agent, an antiprotozoal drug and a coccidiostat.
IUPAC name: (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
SELFIES: [C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][N][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@H1][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][N][C@@H1][Branch1][C][N][C][C@H1][Ring2][Ring1][Branch1][N][O][C][C@][Ring2][Ring1][=C][Branch1][C][C][O]
InChI: InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1
Topological polar surface area: 248.0
XLogP: -5.8
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and glutaryl respectively. It derives from a glutaric acid. It is a conjugate acid of a 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-).
IUPAC name: [(2R)-2-(4-carboxybutanoyloxy)-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-25-27(39-29(33)21-19-20-28(31)32)26-38-40(34,35)37-24-22-30(2,3)4/h27H,5-26H2,1-4H3,(H-,31,32,34,35)/t27-/m1/s1
Topological polar surface area: 131.0
XLogP: 6.3
The molecule is a pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-pentol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O-acyl bonds of fumonisin B1. It is a pentol and a primary amino compound. It is a conjugate base of a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol(1+).
IUPAC name: (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol
SMILES: CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N
SELFIES: [C][C][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][N]
InChI: InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1
Topological polar surface area: 127.0
XLogP: 2.7
The molecule is anthracene substituted at C-9 by a propionic acid group and at C-10 by a methyl group. It is a member of anthracenes and a monocarboxylic acid.
IUPAC name: 3-(10-methylanthracen-9-yl)propanoic acid
SMILES: Cc1c2ccccc2c(CCC(=O)O)c2ccccc12
SELFIES: [C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1]
InChI: InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)
Topological polar surface area: 37.3
XLogP: 5.1
The molecule is a dipeptide consisting of glycine having an L-prolyl group attached to its alpha-amino nitrogen. It is a tautomer of a L-prolinylglycine zwitterion.
IUPAC name: 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid
SMILES: O=C(O)CN=C(O)[C@@H]1CCCN1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1
Topological polar surface area: 78.4
XLogP: -3.0
The molecule is the monocarboxylate anion of cromoglycic acid. It is a conjugate base of a cromoglycic acid. It is a conjugate acid of a cromoglycate(2-).
IUPAC name: 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SMILES: O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C]
InChI: InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-1
Topological polar surface area: 169.0
XLogP: 2.6
The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of valproic acid. It has a role as an antimanic drug. It derives from a valerate. It is a conjugate base of a valproic acid.
IUPAC name: 2-propylpentanoate
SMILES: CCCC(CCC)C(=O)[O-]
SELFIES: [C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1
Topological polar surface area: 40.1
XLogP: 3.4
The molecule is a phenylalanine derivative that is methyl phenylalaninate substituted by a nitro group at position 4 on the benzene ring. It is an alpha-amino acid ester and a phenylalanine derivative. It derives from a 4-nitrophenylalanine.
IUPAC name: methyl 2-amino-3-(4-nitrophenyl)propanoate
SMILES: COC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3
Topological polar surface area: 98.1
XLogP: 1.4
The molecule is a perchlorometallate anion having six chlorines and rhodium(III) as the metal component. It is a rhodium coordination entity and a perchlorometallate anion.
IUPAC name: hexachlororhodium(3-)
SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Rh+3]
SELFIES: [Cl-1].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Rh+3]
InChI: InChI=1S/6ClH.Rh/h6*1H;/q;;;;;;+3/p-6
Topological polar surface area: 0.0
The molecule is an alkylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding octadecyl ether. It is used in cosmetics as a stabilising ingredient and skin-conditioning agent.
IUPAC name: 3-octadecoxypropane-1,2-diol
SMILES: CCCCCCCCCCCCCCCCCCOCC(O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3
Topological polar surface area: 49.7
XLogP: 7.6
The molecule is a toluate that is the conjugate base of m-toluic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a m-toluic acid.
IUPAC name: 3-methylbenzoate
SMILES: Cc1cccc(C(=O)[O-])c1
SELFIES: [C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1
Topological polar surface area: 40.1
XLogP: 3.0
The molecule is conjugate base of dethiobiotin; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dethiobiotin.
IUPAC name: 6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoate
SMILES: CC1N=C(O)NC1CCCCCC(=O)[O-]
SELFIES: [C][C][N][=C][Branch1][C][O][N][C][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1
Topological polar surface area: 81.3
XLogP: 1.4
The molecule is an oxysterol that is cholesterol carrying two additional hydroxy groups at the 4beta and 7alpha positions. It has a role as a human xenobiotic metabolite. It is an oxysterol, a 7alpha-hydroxy steroid, a triol, a 3beta-sterol, a 4-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
IUPAC name: (3S,4R,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,7-triol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)18-9-10-19-24-20(11-13-26(18,19)4)27(5)14-12-22(28)25(30)21(27)15-23(24)29/h15-20,22-25,28-30H,6-14H2,1-5H3/t17-,18-,19+,20+,22+,23-,24+,25-,26-,27-/m1/s1
Topological polar surface area: 60.7
XLogP: 6.3
The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines in which the hydrogen at position 2 is substituted by a nitro group and in which the oxazine ring is fully saturated. It is a C-nitro compound, a member of imidazo[2,1-b][1,3]oxazines and a bicyclic nitroimidazole.
IUPAC name: 2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILES: O=[N+]([O-])c1cn2c(n1)OCCC2
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][O][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C6H7N3O3/c10-9(11)5-4-8-2-1-3-12-6(8)7-5/h4H,1-3H2
Topological polar surface area: 72.9
XLogP: 0.5
The molecule is a very long-chain omega-6 fatty acid that is hexacosanoic acid containing five double bonds located at positions 8, 11, 14, 17 and 20 (the 8Z,11Z,14Z,17Z,20Z-isomer). It is an omega-6 fatty acid and a hexacosapentaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate.
IUPAC name: (8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
SELFIES: [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][=Branch1][C][=O][O]
InChI: InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-25H2,1H3,(H,27,28)/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 9.1
The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (11Z)-icos-11-enoic acid with ammonia. It has a role as a human metabolite. It derives from an (11Z)-icos-11-enoic acid.
IUPAC name: (Z)-icos-11-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=N)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H2,21,22)/b10-9-
Topological polar surface area: 43.1
XLogP: 7.7
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine.
IUPAC name: 2-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][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][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/p+1/b23-21-/t42-/m1/s1
Topological polar surface area: 108.0
XLogP: 14.8
The molecule is a member of the class of benzamides in which benzamide is substituted on nitrogen by a 2-(2-aminoethoxy)ethyl group and at the para-position by a 2-hydroxy-4-phenylcyclohexyl group. It is an ether and a member of benzamides. It derives from a benzamide.
IUPAC name: N-[2-(2-aminoethoxy)ethyl]-4-(2-hydroxy-4-phenylcyclohexyl)benzamide
SMILES: NCCOCCNC(=O)c1ccc(C2CCC(c3ccccc3)CC2O)cc1
SELFIES: [N][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C23H30N2O3/c24-12-14-28-15-13-25-23(27)19-8-6-18(7-9-19)21-11-10-20(16-22(21)26)17-4-2-1-3-5-17/h1-9,20-22,26H,10-16,24H2,(H,25,27)
Topological polar surface area: 84.6
XLogP: 2.3
The molecule is the 4-guanidino derivative of butanoic acid. It has a role as a fungal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a 4-guanidinobutanoate. It is a tautomer of a 4-guanidinobutanoic acid zwitterion.
IUPAC name: 4-(diaminomethylideneamino)butanoic acid
SMILES: N=C(N)NCCCC(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
Topological polar surface area: 102.0
XLogP: -1.5
The molecule is penicillanic acid carrying a (p-hydroxybenzylidene)amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten.
IUPAC name: (2S,5R,6R)-6-[(4-hydroxyphenyl)methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C)S[C@@H]2[C@H](N=Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][=C][N][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H16N2O4S/c1-15(2)11(14(20)21)17-12(19)10(13(17)22-15)16-7-8-3-5-9(18)6-4-8/h3-7,10-11,13,18H,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1
Topological polar surface area: 116.0
XLogP: 2.2
The molecule is a steroid ester that is the 3,12-diacetyl derivative of digoxigenin. It is a 14beta-hydroxy steroid and a steroid ester. It derives from a digoxigenin.
IUPAC name: [(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][O][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][Ring2][Ring1][N][O][C][Ring2][Ring1][=C]
InChI: InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1
Topological polar surface area: 99.1
XLogP: 2.2
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[3-hydroxy-3-(4-hydroxyphenyl)propanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)c1ccc([O-])cc1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 441.0
XLogP: -5.5