introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a branched amino tetrasaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an epitope.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](N=C(C)O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][C][O][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring1][P][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C28H48N2O20/c1-7-15(36)19(40)20(41)28(44-7)49-23-14(30-9(3)35)27(50-24-17(38)11(5-32)45-25(43)21(24)42)47-12(6-33)22(23)48-26-13(29-8(2)34)18(39)16(37)10(4-31)46-26/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-/m0/s1
Topological polar surface area: 345.0
XLogP: -7.4
The molecule is an azoxy compound that is acrylic acid in which the olefinic hydrogen at position 2 has been replaced by an isobutyl-ONN-azoxy group. It has a role as a bacterial metabolite and an antimicrobial agent. It is an azoxy compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid.
IUPAC name: 1-carboxyethenylimino-(2-methylpropyl)-oxidoazanium
SMILES: C=C(N=[N+]([O-])CC(C)C)C(=O)O
SELFIES: [C][=C][Branch1][N][N][=N+1][Branch1][C][O-1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12N2O3/c1-5(2)4-9(12)8-6(3)7(10)11/h5H,3-4H2,1-2H3,(H,10,11)
Topological polar surface area: 78.4
XLogP: 1.4
The molecule is a disaccharide derivative that is sesaminol in which the hydroxy group at position 5 has been substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group. It is a metabolite found in sesame seeds. It has a role as a plant metabolite. It is a gentiobioside, a disaccharide derivative, a furofuran and a member of benzodioxoles. It derives from a sesaminol.
IUPAC name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(cc3[C@H]3OC[C@H]5[C@@H]3CO[C@@H]5c3ccc5c(c3)OCO5)OCO4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][=Branch1][Ring1][O][C][C@H1][O][C@@H1][Branch2][Ring2][=C][O][C][=C][C][=C][Branch2][Ring1][S][C][=C][Ring1][=Branch1][C@H1][O][C][C@H1][C@@H1][Ring1][Branch1][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][C][O][Ring2][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2/t14-,15-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
Topological polar surface area: 234.0
XLogP: -1.6
The molecule is an N-monosubstituted putrescine where the N-substituent is methyl. It has a role as a mouse metabolite. It is a conjugate base of a N-methylputrescinium(2+).
IUPAC name: N'-methylbutane-1,4-diamine
SMILES: CNCCCCN
SELFIES: [C][N][C][C][C][C][N]
InChI: InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3
Topological polar surface area: 38.0
XLogP: -0.4
The molecule is the hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug, a dopaminergic agent and an antidyskinesia agent. It is a member of hydrazines, a hydrate, a monocarboxylic acid and a member of catechols. It contains a carbidopa (anhydrous).
IUPAC name: (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid;hydrate
SMILES: C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O
SELFIES: [C][C@@][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][Ring1][N][N][C][=Branch1][C][=O][O].[O]
InChI: InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1
Topological polar surface area: 117.0
The molecule is an organic thiophosphate that is S,S'-methanediyl bis[dihydrogen (phosphorodithioate)] in which all the hydroxy groups have been converted to their corresponding ethyl esters respectively. Ethion is an organophosphate insecticide with inhibitory activity towards the enzyme acetylcholinesterase ( EC 3.1.1.7). It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an insecticide and an environmental contaminant.
IUPAC name: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C]
InChI: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
Topological polar surface area: 152.0
XLogP: 5.1
The molecule is a phenylpyrazole insecticide that is 3-acetyl-1H-pyralole which is substituted at positions 1, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, methylsulfinyl, and amino groups, respectively. A GABA-gated chloride channel antagonist, it was formerly used as an insecticide and acaricide for the control of sucking and chewing insect pests. It has a role as an acaricide, a nematicide and a GABA-gated chloride channel antagonist. It is a phenylpyrazole insecticide, a sulfoxide, a primary amino compound, a dichlorobenzene, a member of (trifluoromethyl)benzenes and an aromatic ketone.
IUPAC name: 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]ethanone
SMILES: CC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O
SELFIES: [C][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Cl][C][Branch1][C][N][=C][Ring2][Ring1][C][S][Branch1][C][C][=O]
InChI: InChI=1S/C13H10Cl2F3N3O2S/c1-5(22)9-11(24(2)23)12(19)21(20-9)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,19H2,1-2H3
Topological polar surface area: 97.2
XLogP: 3.4
The molecule is a biflavonoid obtained by coupling of two units of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavan, a methoxyflavan, a polyphenol and a ring assembly.
IUPAC name: (2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol
SMILES: COc1cc(-c2cc(OC)c(O)c3c2CC[C@@H](c2cc(O)c(OC)c(OC)c2)O3)c2c(c1O)O[C@H](c1cc(O)c(OC)c(OC)c1)CC2
SELFIES: [C][O][C][=C][C][Branch2][Ring2][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][C][C][C@@H1][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][Ring1][P][=C][C][=Branch1][=Branch1][=C][Ring2][Ring1][=C][O][O][C@H1][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C36H38O12/c1-41-27-15-21(19-7-9-25(47-33(19)31(27)39)17-11-23(37)35(45-5)29(13-17)43-3)22-16-28(42-2)32(40)34-20(22)8-10-26(48-34)18-12-24(38)36(46-6)30(14-18)44-4/h11-16,25-26,37-40H,7-10H2,1-6H3/t25-,26-/m0/s1
Topological polar surface area: 155.0
XLogP: 5.7
The molecule is an oligosaccharide sulfate consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2,4-dideoxy-beta-D-xylo-hexopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate and an amino disaccharide. It derives from a N-acetyl-beta-D-galactosamine 4-sulfate and a N-acetyl-beta-D-glucosamine.
IUPAC name: [(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C16H28N2O14S/c1-5(21)17-9-11(23)13(7(3-19)29-15(9)25)31-16-10(18-6(2)22)12(24)14(8(4-20)30-16)32-33(26,27)28/h7-16,19-20,23-25H,3-4H2,1-2H3,(H,17,21)(H,18,22)(H,26,27,28)/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16+/m1/s1
Topological polar surface area: 259.0
XLogP: -5.7
The molecule is an aminopyridine that is 3-aminopyridine carrying an additional iodo substituent at postion 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aminopyridine and an organoiodine compound.
IUPAC name: 4-iodopyridin-3-amine
SMILES: Nc1cnccc1I
SELFIES: [N][C][=C][N][=C][C][=C][Ring1][=Branch1][I]
InChI: InChI=1S/C5H5IN2/c6-4-1-2-8-3-5(4)7/h1-3H,7H2
Topological polar surface area: 38.9
XLogP: 0.8
The molecule is a D-alpha-amino acid and a selenocysteine. It is a conjugate base of a D-selenocysteinium. It is a conjugate acid of a D-selenocysteinate(1-). It is an enantiomer of a L-selenocysteine.
SMILES: N[C@H](C[Se])C(=O)O
SELFIES: [N][C@H1][Branch1][Ring1][C][Se][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1
Topological polar surface area: 63.3
The molecule is a deoxytalose that is alpha-D-talopyranose in which the hydroxy goroup at position 6 has been replaced by a hydrogen.
IUPAC name: (2S,3S,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol
SMILES: C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5+,6+/m1/s1
Topological polar surface area: 90.2
XLogP: -2.1
The molecule is the dianion obtained by removal of two protons from the phosphonic acid group of cidofovir. It is a pyrimidone and an organophosphonate oxoanion. It is a conjugate base of a member of cidofovir anhydrous and a cidofovir(1-).
IUPAC name: 4-amino-1-[(2S)-3-hydroxy-2-(phosphonatomethoxy)propyl]pyrimidin-2-one
SMILES: N=c1ccn(C[C@@H](CO)OCP(=O)([O-])O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch1][P][C][C@@H1][Branch1][Ring1][C][O][O][C][P][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch1][C][O-1][=N][Ring1][P]
InChI: InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/t6-/m0/s1
Topological polar surface area: 151.0
XLogP: -3.8
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 10-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 10-hydroxycapric acid.
IUPAC name: 10-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][O][C@@H1][Branch1][S][O][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C25H35NO7/c1-17-22(33-24(30)19-16-26-20-12-9-8-11-18(19)20)15-21(27)25(32-17)31-14-10-6-4-2-3-5-7-13-23(28)29/h8-9,11-12,16-17,21-22,25-27H,2-7,10,13-15H2,1H3,(H,28,29)/t17-,21+,22+,25+/m0/s1
Topological polar surface area: 118.0
XLogP: 4.5
The molecule is an organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions. It has a role as a fluorochrome. It is an organosulfonic acid and a member of 1,3,5-triazines. It is a conjugate acid of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate. It derives from a hydride of a stilbene.
IUPAC name: 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILES: O=S(=O)(O)c1cc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)ccc1/C=C/c1ccc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)cc1S(=O)(=O)O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch2][Ring1][P][N][=C][NH1][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=N][C][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][O][/C][=C][/C][=C][C][=C][Branch2][Ring1][P][N][=C][NH1][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=N][C][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+
Topological polar surface area: 338.0
XLogP: 3.5
The molecule is a penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta. It has a role as an antibacterial agent and an antibacterial drug. It is a conjugate acid of an oxacillin(1-).
IUPAC name: (2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
SELFIES: [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1
Topological polar surface area: 138.0
XLogP: 2.4
The molecule is a peptide zwitterion obtained by transfer of two protons from the carboxy to the amino groups of Cys-Gly disulfide; major species at pH 7.3. It is a tautomer of a Cys-Gly disulfide.
IUPAC name: 2-[[2-azaniumyl-3-[[2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
SMILES: NC(CSSCC(N)C(O)=NCC(=O)O)C(O)=NCC(=O)O
SELFIES: [N][C][Branch2][Ring1][Ring2][C][S][S][C][C][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)
Topological polar surface area: 244.0
XLogP: -6.3
The molecule is an O-acylcarnitine having (13Z,16Z)-docosadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
IUPAC name: 3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[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][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,27H,5-8,11,14-26H2,1-4H3/b10-9-,13-12-
Topological polar surface area: 66.4
XLogP: 9.3
The molecule is a dicarboxylic acid monoamide that is the mono-(2,3-dichloroanilide) of tetrachlorophthalic acid. It is used for the treatment of bacterial leaf blight in paddy rice. It has a role as an antibacterial agent and an agrochemical. It is a dicarboxylic acid monoamide, a tetrachlorobenzene, a dichlorobenzene and a benzanilide fungicide.
IUPAC name: 2,3,4,5-tetrachloro-6-[(2,3-dichlorophenyl)carbamoyl]benzoic acid
SMILES: O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=Nc1cccc(Cl)c1Cl
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Branch1][C][O][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C14H5Cl6NO3/c15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(23)24)10(18)12(20)11(19)9(6)17/h1-3H,(H,21,22)(H,23,24)
Topological polar surface area: 66.4
XLogP: 5.8
The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and an octanoic acid. It is a conjugate acid of a N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[2-(octanoylamino)ethoxy]phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C(O)CCCCCCC
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][=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][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C]
InChI: InChI=1S/C47H88NO9P/c1-4-7-10-13-15-17-19-21-22-24-26-28-30-33-36-39-47(51)57-44(43-56-58(52,53)55-41-40-48-45(49)37-34-31-12-9-6-3)42-54-46(50)38-35-32-29-27-25-23-20-18-16-14-11-8-5-2/h15,17,21-22,44H,4-14,16,18-20,23-43H2,1-3H3,(H,48,49)(H,52,53)/b17-15-,22-21-/t44-/m1/s1
Topological polar surface area: 138.0
XLogP: 15.3
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp.
IUPAC name: (2S,4S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate
SMILES: O=C(O)[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)CN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C@H1][Branch1][P][O][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][N][Ring1][#C]
InChI: InChI=1S/C10H17NO7/c12-3-6-7(13)8(14)10(18-6)17-4-1-5(9(15)16)11-2-4/h4-8,10-14H,1-3H2,(H,15,16)/t4-,5-,6-,7-,8+,10-/m0/s1
Topological polar surface area: 136.0
XLogP: -3.7
The molecule is a sulfonamide that is the N-4-toluenesulfonyl (N-tosyl) derivative of N-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a sulfonamide, a quinoxaline derivative, a benzothiadiazole and an aromatic amine.
IUPAC name: N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILES: Cc1ccc(S(=O)(=O)N=c2[nH]c3ccccc3nc2Nc2ccc3nsnc3c2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
Topological polar surface area: 146.0
XLogP: 4.2
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and lauroyl respectively. It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] heptadecanoate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C32H63O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-31(33)38-28-30(29-39-41(35,36)37)40-32(34)27-25-23-21-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)/t30-/m1/s1
Topological polar surface area: 119.0
XLogP: 11.3
The molecule is an organic sodium salt that is the monosodium salt of glyoxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It contains a glyoxylate.
IUPAC name: sodium;oxaldehydate
SMILES: O=CC(=O)[O-].[Na+]
SELFIES: [O][=C][C][=Branch1][C][=O][O-1].[Na+1]
InChI: InChI=1S/C2H2O3.Na/c3-1-2(4)5;/h1H,(H,4,5);/q;+1/p-1
Topological polar surface area: 57.2
The molecule is a berberine alkaloid isolated from the plants of the family papaveraceae. It has a role as a plant metabolite. It is an organic heterohexacyclic compound and a berberine alkaloid.
IUPAC name: (1S)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
SMILES: c1cc2c(c3c1C[C@H]1c4cc5c(cc4CCN1C3)OCO5)OCO2
SELFIES: [C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][C][C@H1][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][Ring1][=C][O][C][O][Ring1][O][O][C][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1
Topological polar surface area: 40.2
XLogP: 3.0
The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone, a monomethoxyflavone, a trihydroxyflavone and a beta-D-glucoside. It derives from an isorhamnetin and a beta-D-glucose.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][N][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@@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][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
Topological polar surface area: 196.0
XLogP: 0.7