introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a ribonucleoside triphosphate oxoanion that is the heptaanion of guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate hexaanion.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidophosphoryl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][N][O][C][=Ring2][Ring2][C][NH1][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-7/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 408.0
XLogP: -8.5
The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
IUPAC name: (2S,3S,4R,5R,6R)-6-[(2S,3S,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-2-[(3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3R)-4-[[(2R)-1-[[(2S)-1-[(3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-(3-hydroxydotriacontanoylamino)-3-phenylpropanoyl]amino]-4-oxobutan-2-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-5-methoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=N[C@H](Cc1ccccc1)C(O)=N[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)[C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O
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][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch2][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][O][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][O][O][C@@H1][Branch1][C][C][O][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][Ring1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][P][O][C][C@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C92H160N4O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-60(97)49-62(98)95-61(48-59-45-42-41-43-46-59)84(109)96-63(85(110)94-52(3)83(108)93-51(2)50-118-87-72(107)77(115-12)75(114-11)58(9)122-87)53(4)119-92-81(66(101)64(99)54(5)121-92)128-89-71(106)76(65(100)55(6)120-89)126-90-80(117-14)70(105)74(57(8)124-90)125-88-68(103)67(102)78(82(129-88)86(111)112)127-91-79(116-13)69(104)73(113-10)56(7)123-91/h41-43,45-46,51-58,60-61,63-82,87-92,97,99-107H,15-40,44,47-50H2,1-14H3,(H,93,108)(H,94,110)(H,95,98)(H,96,109)(H,111,112)/t51-,52+,53+,54-,55-,56-,57-,58-,60?,61+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,80-,81+,82-,87?,88+,89-,90-,91-,92?/m0/s1
Topological polar surface area: 513.0
XLogP: 9.5
The molecule is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 9beta-positions. It has a role as a plant metabolite.
IUPAC name: (2R,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol
SMILES: C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@]2(O)CC1
SELFIES: [C][=C][C@@][Branch1][C][C][C][=C][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][=Branch2][Branch1][C][C][C@][Ring1][=C][Branch1][C][O][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1
Topological polar surface area: 40.5
XLogP: 4.0
The molecule is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has R configuration. A proherbicide for quizalofop-P, it is used to control annual and perennial grass weeds in a variety of crops, including potatoes, sugar beet, peanuts, cotton and flax. It has a role as a proherbicide and an agrochemical. It is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate and a quinoxaline herbicide. It derives from a quizalofop-P. It is an enantiomer of a (S)-quizalofop-ethyl.
IUPAC name: ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
SMILES: CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1
Topological polar surface area: 70.5
XLogP: 4.3
The molecule is a member of the class of quinomethanes that is 3-methylidene-6-oxocyclohexa-1,4-diene-1-carboxylic acid in which the methylidene hydrogens are replaced by 4-carboxy-3-hydroxyphenyl groups. The trisodium salt is the biological stain 'chrome violet CG' while the triammonium salt is 'aluminon'. It has a role as a histological dye, an insulin-like growth factor receptor 1 antagonist and a fluorochrome. It is a monohydroxybenzoic acid, a member of quinomethanes and a tricarboxylic acid. It is a conjugate acid of an aurintricarboxylate.
IUPAC name: 5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid
SMILES: O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][O][=O]
InChI: InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
Topological polar surface area: 169.0
XLogP: 4.3
The molecule is an anthocyanin cation consisting of delphinidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 7-hydroxy position. It is a rutinoside, a beta-D-glucoside, a disaccharide derivative and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside betaine.
IUPAC name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(=[O+][C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc-4oc3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch1][C][O][C][C@H1][O][C@@H1][Branch2][Branch1][=N][O][C][C][=C][C][Branch1][C][O][=C][C][=Branch2][Ring1][Branch1][=O+1][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][=C][Ring2][Ring1][Ring1][O][C][=Ring2][Ring1][#Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-13(35)4-11(50-32-28(46)25(43)22(40)18(7-34)53-32)5-16(12)51-30(17)10-2-14(36)21(39)15(37)3-10/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1/t9-,18+,19+,20-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
Topological polar surface area: 340.0
The molecule is a sesquiterpenoid isolated from Cyperus rotundus and Cyperus articulatus and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enone, a sesquiterpenoid and a bridged compound.
IUPAC name: (8S)-1,5-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-4-en-3-one
SMILES: CC1=CC(=O)C2C3C1C2(C)CC[C@H]3C(C)C
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][Branch1][C][C][C]
InChI: InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12?,13?,14?,15?/m0/s1
Topological polar surface area: 17.1
XLogP: 3.4
The molecule is the cyclic tetrapyrrole anion formed by loss of a proton from each of the four carboxy groups of coproporphyrinogen I. It is a conjugate base of a coproporphyrinogen I.
IUPAC name: 3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILES: Cc1c2[nH]c(c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)C2
SELFIES: [C][C][=C][NH1][C][=Branch1][O][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][Ring2][Ring2][=C]
InChI: InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4
Topological polar surface area: 224.0
XLogP: 6.2
The molecule is a bicyclic sesquiterpenoid that is 2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-ol carrying four additional methyl substiuents at positions 1, 4, 8 and 8. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a homoallylic alcohol.
IUPAC name: (1R,3aZ,6R,9aS)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol
SMILES: C/C1=C2\CC[C@@H](C)[C@@H]2CC(C)(C)C[C@@H](O)C1
SELFIES: [C][/C][=C][\C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#C]
InChI: InChI=1S/C15H26O/c1-10-5-6-13-11(2)7-12(16)8-15(3,4)9-14(10)13/h10,12,14,16H,5-9H2,1-4H3/b13-11-/t10-,12+,14+/m1/s1
Topological polar surface area: 20.2
XLogP: 3.5
The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#34 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#34 and a (3R)-3,19-dihydroxynonadecanoic acid. It is a conjugate acid of a bhos#34(1-).
IUPAC name: (3R)-19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonadecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][N][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C25H48O7/c1-20-22(27)19-23(28)25(32-20)31-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21(26)18-24(29)30/h20-23,25-28H,2-19H2,1H3,(H,29,30)/t20-,21+,22+,23+,25+/m0/s1
Topological polar surface area: 116.0
XLogP: 5.7
The molecule is an N(2)-acyl-L-glutamine that is L-glutamine in which one of the hydrogens of the alpha-amino group has been replaced by a 4-(2,4-dichlorophenoxy)butanoyl group. It is a N(2)-acyl-L-glutamine, a dichlorobenzene and an aromatic ether. It derives from a 2,4-DB. It is a conjugate acid of a N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine(1-).
IUPAC name: (2S)-5-amino-2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)CCCOc1ccc(Cl)cc1Cl)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H18Cl2N2O5/c16-9-3-5-12(10(17)8-9)24-7-1-2-14(21)19-11(15(22)23)4-6-13(18)20/h3,5,8,11H,1-2,4,6-7H2,(H2,18,20)(H,19,21)(H,22,23)/t11-/m0/s1
Topological polar surface area: 119.0
XLogP: 2.1
The molecule is a D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is an enantiomer of a L-phenylalanine zwitterion. It is a tautomer of a D-phenylalanine.
IUPAC name: (2R)-2-azaniumyl-3-phenylpropanoate
SMILES: N[C@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
Topological polar surface area: 67.8
XLogP: -0.9
The molecule is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidin-4-amine which is substituted by methyl groups at positions 2, 5, and 6, by a mesityl group at position 7, and in which the amino substituent at position 4 has been substituted by ethyl and butyl groups. It is an antagonist of corticotropin-releasing factor 1 (CRF-1) receptors (Ki = 1 nM). It has a role as a corticotropin-releasing factor receptor antagonist. It is a pyrrolopyrimidine and a tertiary amino compound.
IUPAC name: N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES: CCCCN(CC)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
SELFIES: [C][C][C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C]
InChI: InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3
Topological polar surface area: 34.0
XLogP: 6.6
The molecule is a carbon oxoacid that is carbonic acid in which one of the hydrogens is replaced by a nitrosoxy group. At physiological pH, nitrosoperoxycarbonic acid is highly unstable, rapidly decomposing to give CO2, NO2, and hydroxyl radicals. It is a carbon oxoacid, a nitroso compound and an organic peroxide. It is a conjugate acid of a nitrosoperoxycarbonate(1-).
IUPAC name: nitrosooxy hydrogen carbonate
SMILES: O=NOOC(=O)O
SELFIES: [O][=N][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)
Topological polar surface area: 85.2
XLogP: 0.2
The molecule is an L-tyrosine derivative that is the ethyl ester of N-acetyltyrosine. It is an ethyl ester, a member of acetamides, a member of phenols and a L-tyrosine derivative.
IUPAC name: ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
SMILES: CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)O
SELFIES: [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1
Topological polar surface area: 75.6
XLogP: 0.7
The molecule is a member of the class of naphthols that is naproxen in which the 6-methoxy group has been demethylated. It has a role as a drug metabolite, an environmental contaminant, a human blood serum metabolite and a human urinary metabolite. It is a monocarboxylic acid and a member of naphthols. It is a conjugate acid of a desmethylnaproxen(1-).
IUPAC name: (2S)-2-(6-hydroxynaphthalen-2-yl)propanoic acid
SMILES: C[C@H](C(=O)O)c1ccc2cc(O)ccc2c1
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O]
InChI: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)/t8-/m0/s1
Topological polar surface area: 57.5
XLogP: 3.0
The molecule is a monocarboxylic acid anion that is the conjugate base of (+)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (+)-DCA-CL. It is an enantiomer of a (-)-DCA-CL(1-).
IUPAC name: (E)-3-[(2S,3S)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
SMILES: COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2C=O)ccc1[O-]
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=N][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@@H1][Ring1][S][C][=O][=C][C][=C][Ring2][Ring1][Branch2][O-1]
InChI: InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1
Topological polar surface area: 105.0
XLogP: 2.8
The molecule is the 1H-tautomer of benzimidazole. It is a benzimidazole and a polycyclic heteroarene. It is a conjugate acid of a benzimidazolide. It is a tautomer of a 4H-benzimidazole, a 2H-benzimidazole and a 3aH-benzimidazole.
IUPAC name: 1H-benzimidazole
SMILES: c1ccc2[nH]cnc2c1
SELFIES: [C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
Topological polar surface area: 28.7
XLogP: 1.3
The molecule is a sesquiterpene lactone isolated from Ixeris chinensis and has been shown to exhibit cytotoxic activity against human PC-3 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene lactone, a carboxylic ester, a member of phenols and a secondary alcohol. It derives from a 4-hydroxyphenylacetic acid.
IUPAC name: [(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
SMILES: C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C@H1][C][=Branch1][C][=C][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=C][C][C@@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H24O6/c1-11-8-18(28-19(26)9-14-4-6-15(24)7-5-14)21-13(3)23(27)29-22(21)20-12(2)17(25)10-16(11)20/h4-7,16-18,20-22,24-25H,1-3,8-10H2/t16-,17-,18+,20-,21+,22+/m0/s1
Topological polar surface area: 93.1
XLogP: 2.2
The molecule is a sesquiterpene lactone of the eudesmanolide group. It has been isolated from Inula helenium. It has a role as an apoptosis inducer, an antifungal agent and a plant metabolite. It is a sesquiterpene lactone and a eudesmane sesquiterpenoid.
IUPAC name: (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILES: C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C][C@@][Branch1][C][C][C][C][C][C][=Branch1][C][=C][C@@H1][Ring1][Branch2][C][C@H1][Ring1][S][Ring1][N]
InChI: InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1
Topological polar surface area: 26.3
XLogP: 3.4
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2,4-dihydroxy-3-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (R)-2,4-dihydroxy-3-oxobutanoate.
IUPAC name: (2S)-2,4-dihydroxy-3-oxobutanoate
SMILES: O=C([O-])[C@@H](O)C(=O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m0/s1
Topological polar surface area: 97.7
XLogP: -0.9
The molecule is a monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is an acetal, an oxime O-ether, a member of 1,3-thiazoles and a secondary carboxamide.
IUPAC name: 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-butyl-3,3-dimethoxypropanamide
SMILES: CCCCN=C(O)C(N=C(O)/C(=N\OC)c1csc(=N)[nH]1)C(OC)OC
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][/C][=Branch1][Ring2][=N][\O][C][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C][Branch1][Ring1][O][C][O][C]
InChI: InChI=1S/C15H25N5O5S/c1-5-6-7-17-12(21)11(14(23-2)24-3)19-13(22)10(20-25-4)9-8-26-15(16)18-9/h8,11,14H,5-7H2,1-4H3,(H2,16,18)(H,17,21)(H,19,22)/b20-10-
Topological polar surface area: 165.0
XLogP: 1.2
The molecule is the L-enantiomer of alaninium. It has a role as a fundamental metabolite. It is a conjugate acid of a L-alanine. It is an enantiomer of a D-alaninium.
IUPAC name: [(1S)-1-carboxyethyl]azanium
SMILES: C[C@H]([NH3+])C(=O)O
SELFIES: [C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1
Topological polar surface area: 64.9
XLogP: -3.0
The molecule is a glycosylgalactose consisting of alpha-D-galactofuranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-galactofuranose and a D-galactopyranose.
IUPAC name: (3R,4S,5R,6R)-3-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@@H](O)[C@@H]1O[C@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H22O11/c13-1-3(15)9-7(18)8(19)12(22-9)23-10-6(17)5(16)4(2-14)21-11(10)20/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10-,11?,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2