introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an aminodisaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted into the 6-O-sulfo-beta-D-galactopyranose derivative. It is an O-acyl carbohydrate, an amino disaccharide, a member of acetamides and an oligosaccharide sulfate.
IUPAC name: [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@@H](CO)[C@@H](O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C14H27NO14S/c1-5(18)15-6(2-16)13(9(20)7(19)3-17)29-14-12(23)11(22)10(21)8(28-14)4-27-30(24,25)26/h6-14,16-17,19-23H,2-4H2,1H3,(H,15,18)(H,24,25,26)/t6-,7+,8+,9-,10-,11-,12+,13+,14-/m0/s1
Topological polar surface area: 261.0
XLogP: -6.1
The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyuridine 5'-monophosphate (dUMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dUMP.
IUPAC name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
SMILES: O=c1nc([O-])ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])O)O1
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][Ring1][N]
InChI: InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1
Topological polar surface area: 151.0
XLogP: -3.4
The molecule is that one of the three tautomers of arsole that has the double bonds at positions 2 and 4. It is a tautomer of a 3H-arsole and a 2H-arsole.
SMILES: [CH]1C=CC=[As]1
SELFIES: [CH1][C][=C][C][=As][Ring1][Branch1]
InChI: InChI=1S/C4H4As/c1-2-4-5-3-1/h1-4H
Topological polar surface area: 0.0
The molecule is an unsaturated fatty acid anion obtained by the formal deprotonation of the carboxy group of 2-hydroxydodec-2-enoic acid [the (minor) enol tautomer of 2-oxododecanoic acid]; major microspecies of the enol tautomer at pH 7.3. It is a medium-chain fatty acid anion, a 2-hydroxy fatty acid anion, a hydroxy monounsaturated fatty acid anion and an enol. It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodec-2-enoic acid. It is a tautomer of a 2-oxododecanoate.
IUPAC name: (Z)-1-hydroxy-1-oxododec-2-en-2-olate
SMILES: CCCCCCCCC/C=C(\[O-])C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][Branch1][C][\O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h10,13H,2-9H2,1H3,(H,14,15)/p-1/b11-10-
Topological polar surface area: 60.4
XLogP: 5.3
The molecule is a ceramide obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexadecanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C33H65NO3/c1-4-6-7-8-9-10-11-12-13-14-19-22-25-28-33(37)34-31(29-35)32(36)27-24-21-18-16-15-17-20-23-26-30(3)5-2/h24,27,30-32,35-36H,4-23,25-26,28-29H2,1-3H3,(H,34,37)/b27-24+/t30?,31-,32+/m0/s1
Topological polar surface area: 69.6
XLogP: 12.0
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and pentanoyl respectively. It derives from an octadecanoic acid and a valeric acid.
IUPAC name: [(2R)-3-octadecanoyloxy-2-pentanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC
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][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C]
InChI: InChI=1S/C31H62NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(33)37-27-29(40-31(34)23-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1
Topological polar surface area: 111.0
XLogP: 8.6
The molecule is a monocarboxylic acid anion that is the conjugate base of maleamic acid. It is a conjugate base of a maleamic acid.
IUPAC name: (Z)-4-amino-4-oxobut-2-enoate
SMILES: N=C([O-])/C=C\C(=O)O
SELFIES: [N][=C][Branch1][C][O-1][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1-
Topological polar surface area: 83.2
XLogP: -0.4
The molecule is a steroid sulfate oxoanion and N-acylglycinate that is the dianion of sulfoglycolithocholic acid arising from deprotonation of carboxylic acid and sulfate functions; major species at pH 7.3. It has a role as a human metabolite. It is a steroid sulfate oxoanion, a N-acylglycinate and a sulfoglycolithocholate anion. It is a conjugate base of a sulfoglycolithocholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILES: C[C@H](CCC([O-])=NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
Topological polar surface area: 144.0
XLogP: 5.8
The molecule is an organophosphate oxoanion that is the pentaanionic form of adenosine 5'-tetraphosphate. It is a conjugate base of an adenosine 5'-(pentahydrogen tetraphosphate).
IUPAC name: [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 340.0
XLogP: -7.2
The molecule is an organic nitrogen anion that is the conjugate base of 1H-imidazole. It is a conjugate base of a 1H-imidazole.
IUPAC name: imidazol-3-ide
SMILES: c1c[n-]cn1
SELFIES: [C][=C][N-1][C][=N][Ring1][Branch1]
InChI: InChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H/q-1
Topological polar surface area: 13.9
XLogP: -0.1
The molecule is an N-acyl-amino acid resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-serine. It is an endocannabinoid-like lipid isolated from bovine brains. It has a role as a cannabinoid receptor agonist, a vasodilator agent, a pro-angiogenic agent, a neuroprotective agent and a mammalian metabolite. It derives from an arachidonic acid and a L-serine. It is a conjugate acid of a N-arachidonoyl-L-serine(1-).
IUPAC name: (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h6-7,9-10,12-13,15-16,21,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26)(H,27,28)/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1
Topological polar surface area: 86.6
XLogP: 5.0
The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated from Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a primary alcohol. It derives from a hydride of a 1-benzofuran.
IUPAC name: 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
SMILES: COc1cc(CCCO)cc2cc(-c3ccc4c(c3)OCO4)oc12
SELFIES: [C][O][C][=C][C][Branch1][Branch1][C][C][C][O][=C][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][C][Ring2][Ring1][=Branch1][=Ring1][=C]
InChI: InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3
Topological polar surface area: 61.1
XLogP: 3.7
The molecule is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxytetracosanoyl)phytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-24:0)(1-).
IUPAC name: [(2S,3S,4S)-3,4-dihydroxy-2-[[(2S)-2-hydroxytetracosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/t38-,39-,40-,41-,42?,43-,44+,45+,46+,47?/m0/s1
Topological polar surface area: 247.0
XLogP: 12.0
The molecule is a fatty amide of hexanoic acid. It is a primary carboxamide and a primary fatty amide. It derives from a hexanoic acid.
IUPAC name: hexanamide
SMILES: CCCCCC(=N)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
Topological polar surface area: 43.1
XLogP: 1.3
The molecule is an organic anion obtained by deprotonation of the hydroxy group of 2-hydroxy-5-methylquinone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-5-methylquinone.
IUPAC name: 6-methyl-3,4-dioxocyclohexa-1,5-dien-1-olate
SMILES: CC1=CC(=O)C(=O)C=C1[O-]
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O-1]
InChI: InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8H,1H3/p-1
Topological polar surface area: 57.2
XLogP: 0.3
The molecule is a cholestanoid that is cholest-4-ene substituted by an oxo group at position 3. It has a role as a human metabolite and a plant metabolite. It is a cholestanoid and a 3-oxo-Delta(4) steroid.
IUPAC name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 17.1
XLogP: 8.4
The molecule is a maleimide that is substituted at positions 3 and 4 by chlorines and on the nitrogen by a p-fluorophenyl group. Previously used as a fungicide (now obsolete). It has a role as an antifungal agrochemical. It is an organofluorine pesticide, a member of maleimides, an organochlorine pesticide, a dicarboximide fungicide and a member of monofluorobenzenes.
IUPAC name: 3,4-dichloro-1-(4-fluorophenyl)pyrrole-2,5-dione
SMILES: O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(F)cc1
SELFIES: [O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H4Cl2FNO2/c11-7-8(12)10(16)14(9(7)15)6-3-1-5(13)2-4-6/h1-4H
Topological polar surface area: 37.4
XLogP: 2.8
The molecule is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3S)-configuration. It derives from a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3S)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoic acid.
IUPAC name: (3S)-6-oxo-3-prop-1-en-2-ylheptanoic acid
SMILES: C=C(C)[C@@H](CCC(C)=O)CC(=O)O
SELFIES: [C][=C][Branch1][C][C][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m0/s1
Topological polar surface area: 54.4
XLogP: 1.3
The molecule is a tetrahydroxyanthraquinonen that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3, 6 and 8. It has been isolated from Chaetomium globosum and Leptographium wageneri. It has a role as a Chaetomium metabolite.
IUPAC name: 1,3,6,8-tetrahydroxyanthracene-9,10-dione
SMILES: O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(O)cc21
SELFIES: [O][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H8O6/c15-5-1-7-11(9(17)3-5)14(20)12-8(13(7)19)2-6(16)4-10(12)18/h1-4,15-18H
Topological polar surface area: 115.0
XLogP: 2.0
The molecule is the monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. It has a role as a protease inhibitor and an EC 3.4.13.19 (membrane dipeptidase) inhibitor. It contains a cilastatin(1-).
IUPAC name: sodium;(2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate
SMILES: CC1(C)C[C@@H]1C([O-])=N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O.[Na+]
SELFIES: [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][Branch1][C][O-1][=N][/C][=Branch1][P][=C][\C][C][C][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O].[Na+1]
InChI: InChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1
Topological polar surface area: 158.0
The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and arachidonoyl respectively. It derives from a N-acetylsphingosine and an arachidonic acid.
IUPAC name: [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](N=C(C)O)[C@H](O)/C=C/CCCCCCCCCCCCC
SELFIES: [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][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-40(44)45-36-38(41-37(3)42)39(43)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,27,29,32,34,38-39,43H,4-11,13,15-17,20,22,24-26,28,30-31,33,35-36H2,1-3H3,(H,41,42)/b14-12-,19-18-,23-21-,29-27-,34-32+/t38-,39+/m0/s1
Topological polar surface area: 75.6
XLogP: 12.6
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dADP. It is a conjugate base of an 8-oxo-dADP.
IUPAC name: [[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Nc1ncnc2c1nc([O-])n2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])[O-])O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O-1][N][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring1][S]
InChI: InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,5+,6+/m0/s1
Topological polar surface area: 235.0
XLogP: -4.5
The molecule is an alkaloid that is 1,4,5,6-tetrahydropyrimidine substituted by an amino group at position 2 and by a methyl group and a 4-methylpenta-1,3-dien-1-yl group at position 6. Isolated from the leaves of Pterogyne nitens, it exhibits cytotoxicity against a panel of human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and a member of 1,4,5,6-tetrahydropyrimidines.
IUPAC name: 6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]-4,5-dihydro-1H-pyrimidin-2-amine
SMILES: CC(C)=C/C=C/C1(C)CCNC(=N)N1
SELFIES: [C][C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][C][C][N][C][=Branch1][C][=N][N][Ring1][Branch2]
InChI: InChI=1S/C11H19N3/c1-9(2)5-4-6-11(3)7-8-13-10(12)14-11/h4-6H,7-8H2,1-3H3,(H3,12,13,14)/b6-4+
Topological polar surface area: 50.4
XLogP: 1.4
The molecule is a maleate salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of maleic acid. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of PCP and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It contains a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).
IUPAC name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid
SMILES: O=C(O)/C=C\C(=O)O.c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
SELFIES: [O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O].[C][=C][C][=C][S][C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H25NS.C4H4O4/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18;5-3(6)1-2-4(7)8/h3-4,9-10,15H,1-2,5-8,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
Topological polar surface area: 106.0
The molecule is an L-glutamine derivative in which one of the side-chain amide hydrogens of L-glutamine has been replaced by a phospho group. It is a L-glutamine derivative and an organic phosphoramidate.
IUPAC name: (2S)-2-amino-5-oxo-5-(phosphonoamino)pentanoic acid
SMILES: N[C@@H](CCC(O)=NP(=O)(O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][C][Branch1][C][O][=N][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-2-4(8)7-14(11,12)13/h3H,1-2,6H2,(H,9,10)(H3,7,8,11,12,13)/t3-/m0/s1
Topological polar surface area: 150.0
XLogP: -5.6
The molecule is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 2-hydroxyestrone. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a member of orthoquinones. It derives from a 2-hydroxyestrone.
IUPAC name: (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2,3,17-trione
SMILES: C[C@]12CC[C@@H]3C4=CC(=O)C(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][C][C@H1][Ring1][N][C@@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C18H20O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
Topological polar surface area: 51.2
XLogP: 1.5
The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin E2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an alicyclic ketone, a secondary allylic alcohol, a prostaglandins E and a tetrol. It derives from a prostaglandin E2.
IUPAC name: 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,22+/m0/s1
Topological polar surface area: 124.0
XLogP: 1.8
The molecule is a sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group. It is a sesquiterpenoid, a tertiary alcohol and an organic tricyclic compound.
IUPAC name: (1S,4S,7S,8R,11R)-2,2,4,8-tetramethyltricyclo[5.3.1.04,11]undecan-11-ol
SMILES: C[C@@H]1CC[C@H]2C(C)(C)C[C@]3(C)CC[C@@H]1[C@@]23O
SELFIES: [C][C@@H1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][C][C][C][C][C@@H1][Ring1][=N][C@@][Ring1][O][Ring1][=Branch1][O]
InChI: InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1
Topological polar surface area: 20.2
XLogP: 3.9
The molecule is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol.
IUPAC name: [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7-[(2S)-2-hydroxy-3-methylidenepent-4-enyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
SMILES: C=CC(=C)[C@@H](O)C[C@]1(C)[C@H]2C[C@@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C
SELFIES: [C][=C][C][=Branch1][C][=C][C@@H1][Branch1][C][O][C][C@][Branch1][C][C][C@H1][C][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][=C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][=N][Ring2][Ring1][Branch2][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=C][C]
InChI: InChI=1S/C29H42O9/c1-9-15(3)22(32)14-28(8)17(5)11-24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)12-20(13-23(28)29)37-25(34)16(4)10-2/h9,12,16-17,20,22-24,26-27,32-33H,1,3,10-11,13-14H2,2,4-8H3/t16?,17-,20-,22-,23+,24+,26+,27-,28-,29-/m0/s1
Topological polar surface area: 129.0
XLogP: 4.1