introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is heptaanionic form of precorrin-2. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a precorrin-2.
IUPAC name: 3-[(1Z,2S,3S,4Z,7S,8S,9Z)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,15,21,23,24-hexahydroporphyrin-21-ium-2-yl]propanoate
SMILES: C[C@@]1(CC(=O)O)/C2=C/c3[nH]c(c(CCC(=O)[O-])c3CC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])/C=C3\N/C(=C\C(=N2)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-]
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][/C][=C][/C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][/C][=C][\N][/C][=Branch2][Ring1][Ring2][=C][\C][=Branch1][Branch1][=N][Ring2][Ring2][=Branch1][C@H1][Ring2][Ring2][N][C][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1
Topological polar surface area: 382.0
XLogP: 3.0
The molecule is the simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. It has a role as a nutraceutical, a hepatoprotective agent, an EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor, a NMDA receptor agonist, a micronutrient, a fundamental metabolite and a neurotransmitter. It is an alpha-amino acid, a serine family amino acid and a proteinogenic amino acid. It is a conjugate base of a glycinium. It is a conjugate acid of a glycinate. It is a tautomer of a glycine zwitterion.
IUPAC name: 2-aminoacetic acid
SMILES: NCC(=O)O
SELFIES: [N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
Topological polar surface area: 63.3
XLogP: -3.2
The molecule is an oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2. It has a role as a metabolite. It is an oxazolidinone and a carbamate ester.
IUPAC name: 1,3-oxazolidin-2-one
SMILES: OC1=NCCO1
SELFIES: [O][C][=N][C][C][O][Ring1][Branch1]
InChI: InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
Topological polar surface area: 38.3
XLogP: -0.3
The molecule is a monoacylglycerol 16:1 in which the acyl group specified at position 2 is 9Z)-hexadecenoyl. It derives from a palmitoleic acid.
IUPAC name: 1,3-dihydroxypropan-2-yl (Z)-hexadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-
Topological polar surface area: 66.8
XLogP: 5.2
The molecule is a glycol that is tetracosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a tetracosane.
IUPAC name: tetracosane-1,2-diol
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)CO
SELFIES: [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][O]
InChI: InChI=1S/C24H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)23-25/h24-26H,2-23H2,1H3
Topological polar surface area: 40.5
XLogP: 10.5
The molecule is a member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug and a teratogenic agent. It is a member of benzimidazoles, a carbamate ester, an organofluorine compound and an aromatic ketone.
IUPAC name: methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate
SMILES: COC(O)=Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1
SELFIES: [C][O][C][Branch1][C][O][=N][C][=N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][NH1][Ring2][Ring1][C]
InChI: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
Topological polar surface area: 84.1
XLogP: 2.9
The molecule is a p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. It is an enantiomer of a (-)-menthol.
IUPAC name: (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1O
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
Topological polar surface area: 20.2
XLogP: 3.0
The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 6 and 22 (the (6alpha)-stereoisomer). It has been isolated from the fungi Aschersonia and Hypocrella. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.
IUPAC name: (3S,3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-ol
SMILES: CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C@@H1][Branch1][C][O][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
Topological polar surface area: 40.5
XLogP: 8.5
The molecule is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine substituted by methoxy groups at positions 6 and 9, methyl group at position 7 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has a role as a metabolite, an antimycobacterial drug, an antimalarial, an antifungal agent, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a dibenzooxepine, an aromatic ether and a polyphenol.
IUPAC name: 1,4-dimethoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-3,7-diol
SMILES: COc1c(O)c(C)c(OC)c2c1CCc1c(O)cccc1O2
SELFIES: [C][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][Ring1][N]
InChI: InChI=1S/C17H18O5/c1-9-14(19)16(21-3)11-8-7-10-12(18)5-4-6-13(10)22-17(11)15(9)20-2/h4-6,18-19H,7-8H2,1-3H3
Topological polar surface area: 68.2
XLogP: 3.3
The molecule is an organic chloride salt comprising equal numbers of chlormequat and chloride ions. A gibberellin biosynthesis inhibitor, it is used as a plant growth retardant to produce plants with sturdier, thicker stalks, facilitating the havesting of ornamental flowers and cereal crops. It has a role as a plant growth retardant and an agrochemical. It is an organic chloride salt and a quaternary ammonium salt. It contains a chlormequat.
IUPAC name: 2-chloroethyl(trimethyl)azanium;chloride
SMILES: C[N+](C)(C)CCCl.[Cl-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Cl].[Cl-1]
InChI: InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is an organic sodium salt having 2-{(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzene-1-sulfonate as the counterion. Used as a substitute for Light green SF yellowish in Masson's trichrome as it is less likely to fade, and is more brilliant in colour. Also used as a food colouring agent. It has a role as a histological dye, a fluorochrome and a food colouring. It contains a Fast green FCF(2-).
IUPAC name: disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
SMILES: CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=O)C=C2S(=O)(=O)O)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1.[Na+].[Na+]
SELFIES: [C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Branch1][N][C][=Branch2][Ring1][Ring2][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring2][=Branch1].[Na+1].[Na+1]
InChI: InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2
Topological polar surface area: 223.0
The molecule is a monocarboxylic acid amide that is the propyl amide of adenosine 5'-carboxylic acid. It is a member of adenosines and a monocarboxylic acid amide.
IUPAC name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide
SMILES: CCCN=C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][N][=C][Branch1][C][O][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]
InChI: InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
Topological polar surface area: 148.0
XLogP: -0.2
The molecule is a HETE anion that is the conjugate base of 10-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 10-HETE.
IUPAC name: (5Z,8Z,11Z,14Z)-10-hydroxyicosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C(O)/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][Branch1][C][O][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,9-8-,16-13-,17-14-
Topological polar surface area: 60.4
XLogP: 5.8
The molecule is a hydrate that is the monohydrate form of ceftaroline fosamil acetate. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antimicrobial agent, an antibacterial drug and a prodrug. It contains a ceftaroline fosamil acetate.
IUPAC name: acetic acid;(6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
SMILES: CC(=O)O.CCO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nc(=NP(=O)([O-])O)s[nH]1.O
SELFIES: [C][C][=Branch1][C][=O][O].[C][C][O][/N][=C][Branch2][Branch1][=Branch1][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][=Branch1][S][C][=N][C][Branch1][N][C][=C][C][=N+1][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][S][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][=N][C][=Branch1][#Branch2][=N][P][=Branch1][C][=O][Branch1][C][O-1][O][S][NH1][Ring1][#Branch2].[O]
InChI: InChI=1S/C22H21N8O8PS4.C2H4O2.H2O/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10;1-2(3)4;/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37);1H3,(H,3,4);1H2/b26-13-;;/t14-,19-;;/m1../s1
Topological polar surface area: 369.0
The molecule is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia. It has a role as a xenobiotic, an environmental contaminant and an antilipemic drug. It is a monocarboxylic acid, an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid amide. It derives from a propionic acid.
IUPAC name: 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
Topological polar surface area: 75.6
XLogP: 3.8
The molecule is a monocarboxylic acid amide that is butanamide substituted by a diisopropylamino group at position 4, a phenyl group at position 2 and a pyridin-2-yl group at position 2. It is used as a anti-arrhythmia drug. It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of pyridines and a tertiary amino compound.
IUPAC name: 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide
SMILES: CC(C)N(CCC(C(=N)O)(c1ccccc1)c1ccccn1)C(C)C
SELFIES: [C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=N][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C]
InChI: InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
Topological polar surface area: 59.2
XLogP: 3.2
The molecule is a carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(ethoxycarbonyl)amino]phenyl group. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It derives from a phenylcarbamic acid.
IUPAC name: [3-(ethoxycarbonylamino)phenyl] N-phenylcarbamate
SMILES: CCOC(O)=Nc1cccc(OC(O)=Nc2ccccc2)c1
SELFIES: [C][C][O][C][Branch1][C][O][=N][C][=C][C][=C][C][Branch1][#C][O][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S]
InChI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
Topological polar surface area: 76.7
XLogP: 3.4
The molecule is an N-acetyl-L-amino acid that is L-arginine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite. It is a conjugate acid of a N(alpha)-acetyl-L-argininate.
IUPAC name: (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid
SMILES: CC(O)=N[C@@H](CCCNC(=N)N)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
Topological polar surface area: 131.0
XLogP: -1.7
The molecule is an indenofuran that is (3E)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one which is substituted at position 3 by a ({[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene) group. It is an indenofuran and a synthetic strigolactone.
IUPAC name: (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
SMILES: CC1=CC(O/C=C2/C(=O)OC3c4ccccc4CC23)OC1=O
SELFIES: [C][C][=C][C][Branch2][Ring1][Branch2][O][/C][=C][/C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][Ring1][=Branch2][O][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+
Topological polar surface area: 61.8
XLogP: 2.2
The molecule is an organic chloride salt comprising of a tetrabutylammonium cation and chloride anion. It is a tetrabutylammonium salt and an organic chloride salt.
IUPAC name: tetrabutylazanium;chloride
SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]
SELFIES: [C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C].[Cl-1]
InChI: InChI=1S/C16H36N.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a resin glycoside, a tetrasaccharide derivative and a macrocyclic lactone. It derives from a jalapinolic acid.
IUPAC name: [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8R,20S,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)[C@@H](C)CC
SELFIES: [C][C][C][C][C][C@H1][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch1][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C@H1][Branch1][Branch1][O][Ring2][Ring1][N][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Ring2][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][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][S][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C]
InChI: InChI=1S/C50H86O23/c1-8-10-16-19-29-20-17-14-12-11-13-15-18-21-32(54)68-43-39(69-45(61)24(3)9-2)35(57)30(22-51)66-49(43)71-40-36(58)31(23-52)67-50(72-42-38(60)34(56)27(6)63-47(42)65-29)44(40)73-48-41(37(59)33(55)28(7)64-48)70-46(62)25(4)26(5)53/h24-31,33-44,47-53,55-60H,8-23H2,1-7H3/t24-,25-,26-,27+,28-,29-,30+,31+,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1
Topological polar surface area: 335.0
XLogP: 3.4
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R,5R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an azabicycloalkane, a tertiary alcohol and a quaternary ammonium ion.
IUPAC name: [(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILES: O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
SELFIES: [O][=C][Branch2][Ring1][=Branch1][O][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?
Topological polar surface area: 46.5
XLogP: 4.4
The molecule is the (S)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2S)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2R)-2,6-dimethylheptyl hydrogen sulfate.
IUPAC name: [(2S)-2,6-dimethylheptyl] hydrogen sulfate
SMILES: CC(C)CCC[C@H](C)COS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/t9-/m0/s1
Topological polar surface area: 72.0
XLogP: 2.7
The molecule is a metal sulfate compound having copper(2+) as the metal ion. It has a role as a sensitiser, a fertilizer and an emetic. It contains a copper(2+).
IUPAC name: copper;sulfate
SMILES: O=S(=O)([O-])[O-].[Cu+2]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Cu+2]
InChI: InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
Topological polar surface area: 88.6
The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an amino group at position 4 and a tert-butylamino group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
IUPAC name: 6-amino-4-(tert-butylamino)-1H-1,3,5-triazin-2-one
SMILES: CC(C)(C)Nc1nc(=N)nc(O)[nH]1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][=N][C][=Branch1][C][=N][N][=C][Branch1][C][O][NH1][Ring1][Branch2]
InChI: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
Topological polar surface area: 91.9
XLogP: -0.4
The molecule is an imidazole compound having a chloro substituent at the 2-position. It is a conjugate base of a 2-chloroimidazolium ion.
IUPAC name: 2-chloro-1H-imidazole
SMILES: Clc1ncc[nH]1
SELFIES: [Cl][C][=N][C][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)
Topological polar surface area: 28.7
XLogP: 1.0
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a phenolic group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a member of dibenzofurans, a member of catechols and an aromatic ether.
IUPAC name: 7-(4-hydroxyphenyl)-6,9-dimethoxydibenzofuran-2,3-diol
SMILES: COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(O)cc12
SELFIES: [C][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][O]
InChI: InChI=1S/C20H16O6/c1-24-17-8-12(10-3-5-11(21)6-4-10)19(25-2)20-18(17)13-7-14(22)15(23)9-16(13)26-20/h3-9,21-23H,1-2H3
Topological polar surface area: 92.3
XLogP: 4.2
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-beta-D-mannosaminouronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-beta-D-mannosaminouronic acid.
IUPAC name: (2S,3S,4R,5S,6S)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3,4-dihydroxyoxane-2-carboxylate
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](C(=O)[O-])[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=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-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1
Topological polar surface area: 326.0
XLogP: -5.9