introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 7,2'-dihydroxy-4'-methoxyisoflavanol that has R configuration at position 3. It is an aromatic ether, a secondary alcohol, a member of hydroxyisoflavans, a methoxyisoflavan and a 7,2'-dihydroxy-4'-methoxyisoflavanol. It is a conjugate base of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation. It derives from a hydride of a (R)-isoflavan.
IUPAC name: (3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol
SMILES: COc1ccc([C@@H]2COc3cc(O)ccc3C2O)c(O)c1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16?/m0/s1
Topological polar surface area: 79.2
XLogP: 1.8
The molecule is an organic chloride salt having 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium as the cation. Depending on the mode of manufacture, pyronin B also exists in the form of an FeCl3 complex. It has a role as a histological dye. It is an organic chloride salt and an iminium salt. It contains a pyronin B(1+).
IUPAC name: [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
SMILES: CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-]
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][Ring1][O][=O+1][C][Ring1][#C][=C][Ring2][Ring1][Ring1].[Cl-1]
InChI: InChI=1S/C21H27N2O.ClH/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 15.5
The molecule is a carbohydrate acid derivative anion obtained by global deprotonation of the carboxy groups of sugammadex. It is a conjugate base of a sugammadex.
IUPAC name: 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoate
SMILES: O=C([O-])CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)[O-])O[C@@H]8CSCCC(=O)[O-])O[C@@H]7CSCCC(=O)[O-])O[C@@H]6CSCCC(=O)[O-])O[C@@H]5CSCCC(=O)[O-])O[C@@H]4CSCCC(=O)[O-])O[C@@H]3CSCCC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][S][C][C@H1][O][C@@H1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=N][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][O][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch2][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][O][C@H1][Ring2][Branch1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][O][O][C@@H1][Ring1][=C][C][S][C][C][C][=Branch1][C][=O][O-1][O][C@@H1][Ring2][Ring1][=C][C][S][C][C][C][=Branch1][C][=O][O-1][O][C@@H1][Ring2][Ring2][=C][C][S][C][C][C][=Branch1][C][=O][O-1][O][C@@H1][Ring2][Branch1][=C][C][S][C][C][C][=Branch1][C][=O][O-1][O][C@@H1][Ring2][=Branch1][=C][C][S][C][C][C][=Branch1][C][=O][O-1][O][C@@H1][Ring2][#Branch1][=C][C][S][C][C][C][=Branch1][C][=O][O-1][O][C@@H1][Ring2][Branch2][=C][C][S][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/p-8/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1
Topological polar surface area: 995.0
XLogP: -5.3
The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-).
IUPAC name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O
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@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)44(41(49)43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b20-18-/t37-,40-,41+,42-,43-,44?,45?/m1/s1
Topological polar surface area: 256.0
XLogP: 10.4
The molecule is a palmitate ester resulting from the formal condensation of palmitic acid with 1,2-hexadecandiol. It derives from a 1,2-hexadecanediol.
IUPAC name: 2-hydroxyhexadecyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)35-30-31(33)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30H2,1-2H3
Topological polar surface area: 46.5
XLogP: 14.0
The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytidine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dCTP. It is a conjugate acid of a dCTP(4-).
IUPAC name: [[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILES: N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])O2)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring2][=Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring2][Ring1][Ring2][C][Branch1][C][O-1][=N][Ring2][Ring1][O]
InChI: InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1
Topological polar surface area: 257.0
XLogP: -5.9
The molecule is an organic sulfide that consists of two 4-hydroxybenzyl groups covalently bound to a central sulfur atom. It is isolated from Gastrodia elata and Pleuropterus ciliinervis and exhibits neoroprotective activity. It has a role as a metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and a neuroprotective agent. It is an organic sulfide and a polyphenol.
IUPAC name: 4-[(4-hydroxyphenyl)methylsulfanylmethyl]phenol
SMILES: Oc1ccc(CSCc2ccc(O)cc2)cc1
SELFIES: [O][C][=C][C][=C][Branch1][#C][C][S][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C14H14O2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2
Topological polar surface area: 65.8
XLogP: 3.2
The molecule is a peptide anion obtained by deprotonation of the carboxy and sulfinate groups and protonation of the amino group of glutathione S-sulfinate; major species at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a glutathione S-sulfinate.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfinatosulfanylpropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CSS(=O)O)C(O)=NCC(=O)[O-])C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=N][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][S][S][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H17N3O8S2/c11-5(10(18)19)1-2-7(14)13-6(4-22-23(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-2/t5-,6-/m0/s1
Topological polar surface area: 251.0
XLogP: -4.3
The molecule is an N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has a role as an antiemetic, a cholinergic antagonist, a histamine antagonist, a local anaesthetic and a central nervous system depressant. It is a N-alkylpiperazine and a member of monochlorobenzenes. It is a conjugate base of a buclizine(2+).
IUPAC name: 1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine
SMILES: CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
Topological polar surface area: 6.5
XLogP: 7.1
The molecule is a member of the class of phenylethanolamines that is catechol substuted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anti-asthmatic drug, a bronchodilator agent, a sympathomimetic agent, a tocolytic agent and a hypoglycemic agent. It is a member of phenylethanolamines and a member of resorcinols.
IUPAC name: 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
SMILES: CC(C)(C)NCC(O)c1cc(O)cc(O)c1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
Topological polar surface area: 72.7
XLogP: 0.9
The molecule is a dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. It derives from a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-hydroxyethoxy)carbonyl]benzoate.
IUPAC name: 4-(2-hydroxyethoxycarbonyl)benzoic acid
SMILES: O=C(O)c1ccc(C(=O)OCCO)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][O][C][=C][Ring1][N]
InChI: InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)
Topological polar surface area: 83.8
XLogP: 0.6
The molecule is a 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-methoxybenzyl groups at positions 2 and 5 respectively. It is a member of 1,3,4-oxadiazoles and a member of 2,2'-bithiophenes.
IUPAC name: 2-[(4-methoxyphenyl)methyl]-5-(5-thiophen-2-ylthiophen-2-yl)-1,3,4-oxadiazole
SMILES: COc1ccc(Cc2nnc(-c3ccc(-c4cccs4)s3)o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2][O][Ring1][#C][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H14N2O2S2/c1-21-13-6-4-12(5-7-13)11-17-19-20-18(22-17)16-9-8-15(24-16)14-3-2-10-23-14/h2-10H,11H2,1H3
Topological polar surface area: 105.0
XLogP: 4.4
The molecule is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate.
IUPAC name: (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoate
SMILES: CCCCC/C=C\C/C=C\C[C@H](O)[C@@H](O)C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10-/t18-,19-/m0/s1
Topological polar surface area: 80.6
XLogP: 5.1
The molecule is an acetal that is the methyl acetal obtained by formal condensation of the carbonyl group of (E)-4-hydroxynon-2-enal with two molar equivalents of methanol. It is an acetal and a secondary alcohol.
IUPAC name: (E)-1,1-dimethoxynon-2-en-4-ol
SMILES: CCCCCC(O)/C=C/C(OC)OC
SELFIES: [C][C][C][C][C][C][Branch1][C][O][/C][=C][/C][Branch1][Ring1][O][C][O][C]
InChI: InChI=1S/C11H22O3/c1-4-5-6-7-10(12)8-9-11(13-2)14-3/h8-12H,4-7H2,1-3H3/b9-8+
Topological polar surface area: 38.7
XLogP: 2.1
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][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-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b7-5-,13-11-,19-17-,20-18-/t37-/m1/s1
Topological polar surface area: 125.0
XLogP: 11.7
The molecule is a retinoid anion that is the conjugate base of all-trans-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-16-hydroxyretinoic acid.
IUPAC name: (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(CO)CCC1
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(3)9-6-12-20(18,4)14-21/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/p-1/b8-5+,11-10+,15-7+,16-13+
Topological polar surface area: 60.4
XLogP: 5.2
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxybehenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 22:0. It derives from a behenate. It is a conjugate base of a 2-hydroxybehenic acid.
IUPAC name: 2-hydroxydocosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]
SELFIES: [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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1
Topological polar surface area: 60.4
XLogP: 10.3
The molecule is a dolichol phosphate. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a dolichol. It is a conjugate acid of a dolichyl phosphate(2-).
IUPAC name: [(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] dihydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-
Topological polar surface area: 66.8
XLogP: 7.7
The molecule is the carboxymethoxy derivative of succinic acid. It derives from a succinic acid. It is a conjugate acid of a 2-(carboxylatomethoxy)succinate(3-).
IUPAC name: 2-(carboxymethoxy)butanedioic acid
SMILES: O=C(O)COC(CC(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Topological polar surface area: 121.0
XLogP: -1.2
The molecule is the general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes). It is a member of atomic nucleus, a monoatomic hydrogen, a monoatomic monocation and a monovalent inorganic cation.
IUPAC name: hydron
SMILES: [H+]
SELFIES: [H+1]
InChI: InChI=1S/p+1
Topological polar surface area: 0.0
XLogP: 0.0
The molecule is an organophosphonate oxoanion that is a nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and an organophosphonate oxoanion.
IUPAC name: 4-carboxybutyl-(4-nitrophenoxy)phosphinate
SMILES: O=C([O-])CCCCP(=O)(O)Oc1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1
Topological polar surface area: 133.0
XLogP: 0.7
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and an acetate ester.
IUPAC name: [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] acetate
SMILES: CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][C][C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][C@H1][Branch1][#C][C][C][/C][Branch1][C][C][=C][/C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][Ring1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C24H34O5/c1-13-8-9-18-19(23(18,6)7)11-14(2)22(27)24(29-17(5)26)12-15(3)21(20(24)10-13)28-16(4)25/h10-11,15,18-21H,8-9,12H2,1-7H3/b13-10+,14-11+/t15-,18-,19+,20-,21-,24+/m0/s1
Topological polar surface area: 69.7
XLogP: 4.3
The molecule is a 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively. It has a role as a metabolite and an anti-HIV agent. It is a diazepanone and a member of ureas.
IUPAC name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one
SMILES: O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
SELFIES: [O][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][S][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
Topological polar surface area: 105.0
XLogP: 3.5
The molecule is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](COS(=O)(=O)O)OC(O)[C@@H]3N=C(C)O)[C@@H]2O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][Branch1][C][O][C@@H1][Ring1][=C][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring1][N][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)11(5-29)46-23(18(21)37)47-19-14(27-8(2)31)22(38)45-12(17(19)36)6-44-50(41,42)43/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22?,23-,25-/m0/s1
Topological polar surface area: 396.0
XLogP: -7.6