introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a deoxyheptose that is L-glycero-D-manno-heptopyranose in which the 7-hydroxy group is substituted by hydrogen. It derives from a D-mannopyranose.
IUPAC name: (3S,4S,5S,6R)-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol
SMILES: C[C@H](O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C@H1][Branch1][C][O][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H14O6/c1-2(8)6-4(10)3(9)5(11)7(12)13-6/h2-12H,1H3/t2-,3-,4-,5-,6+,7?/m0/s1
Topological polar surface area: 110.0
XLogP: -2.2
The molecule is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-galactosamine residues in a (2->6), (1->4) and (1->3) sequence. alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc in which the anomeric configuration of the GalNAc residue at the reducing end is beta. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide, a galactosamine oligosaccharide and an alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][#Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,60-28(17)20(45)13(44)5-37)54-8-16-21(46)24(49)25(50)31(57-16)58-26-15(7-39)56-30(18(23(26)48)35-10(2)41)59-27-19(36-11(3)42)29(51)55-14(6-38)22(27)47/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,33+/m0/s1
Topological polar surface area: 432.0
XLogP: -9.4
The molecule is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,39H,3-34H2,1-2H3,(H,38,40)(H,42,43)/t35-/m1/s1
Topological polar surface area: 131.0
XLogP: 12.2
The molecule is a fluoroalkanoic acid that is perfluorinated decanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a decanoic acid.
IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid
SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)
Topological polar surface area: 37.3
XLogP: 6.3
The molecule is an (omega-1)-hydroxy-long-chain fatty acid anion that is the conjugate base of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and an (omega-1)-hydroxy-long-chain fatty acid anion. It is a conjugate base of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid.
IUPAC name: (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate
SMILES: CC(O)CCC/C=C\C/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,17,19H,4-6,8,10-16H2,1H3,(H,20,21)/p-1/b3-2-,9-7-
Topological polar surface area: 60.4
XLogP: 5.5
The molecule is an optically active form of tyrosinate(1-) having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosine. It is a conjugate acid of a D-tyrosinate(2-). It is an enantiomer of a L-tyrosinate(1-).
IUPAC name: (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILES: N[C@H](Cc1ccc([O-])cc1)C(=O)O
SELFIES: [N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1
Topological polar surface area: 86.4
XLogP: -1.6
The molecule is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.
IUPAC name: (E)-3-phenyl-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one
SMILES: C[C@@H]1CN(C(=O)/C=C/c2ccccc2)[C@H](C)CN1C
SELFIES: [C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][Ring1][P][C]
InChI: InChI=1S/C16H22N2O/c1-13-12-18(14(2)11-17(13)3)16(19)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t13-,14-/m1/s1
Topological polar surface area: 23.6
XLogP: 2.5
The molecule is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
IUPAC name: (Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexacos-17-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[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][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][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@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,43-45,47-50,52-53,55-57H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)/b18-17-,39-37+/t43-,44+,45+,47-,48-,49+,50+/m0/s1
Topological polar surface area: 149.0
XLogP: 15.8
The molecule is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antifungal agent, an antibacterial agent, an antiplasmodial drug, an antineoplastic agent and a plant metabolite. It is an enol, a cyclic ketone and a monoterpenoid. It derives from a hydride of a cyclohepta-1,3,5-triene.
IUPAC name: 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILES: CC(C)c1cccc(O)c(=O)c1
SELFIES: [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=Ring1][=Branch2]
InChI: InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
Topological polar surface area: 37.3
XLogP: 2.1
The molecule is a C20 hydroxy fatty acid having (5S)- and (6R)- -hydroxy groups as well as a 15-oxo group and (7E)- (9E)-, (11Z)- and (13E)-double bonds. It is a lipoxin, an oxo fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 15-oxolipoxin A4(1-).
IUPAC name: (5S,6R,7E,9E,11Z,13E)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid
SMILES: CCCCCC(=O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1
Topological polar surface area: 94.8
XLogP: 3.0
The molecule is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an aminopyrimidine, an aromatic ether, an organochlorine compound, a secondary amino compound, a member of piperidines and a sulfone.
IUPAC name: 5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILES: Cc1cc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1
SELFIES: [C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch2][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][NH1][Ring2][Ring1][Ring2][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][C][C][C][N][C][C][Ring1][=Branch1]
InChI: InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
Topological polar surface area: 114.0
XLogP: 6.4
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at positions 1, chloro groups at positions 2 and 4, methoxy groups at positions 3 and 6 and a methyl group at position 8. It has a role as a fungal metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and an organochlorine compound.
IUPAC name: 2,4-dichloro-1-hydroxy-3,6-dimethoxy-8-methylxanthen-9-one
SMILES: COc1cc(C)c2c(=O)c3c(O)c(Cl)c(OC)c(Cl)c3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][O][O][C][Ring1][S][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C16H12Cl2O5/c1-6-4-7(21-2)5-8-9(6)13(19)10-14(20)11(17)16(22-3)12(18)15(10)23-8/h4-5,20H,1-3H3
Topological polar surface area: 65.0
XLogP: 4.7
The molecule is an organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal, a tertiary alcohol and an indolocarbazole.
IUPAC name: methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate
SMILES: CCCOc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CN=C3O
SELFIES: [C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring2][O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=C][Ring1][=N][N][Ring1][P][C@H1][C][C@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@][Ring1][=N][Branch1][C][C][O][Ring1][O][C][N][=C][Ring2][Ring1][O][O]
InChI: InChI=1S/C30H27N3O6/c1-4-11-38-15-9-10-19-17(12-15)23-24-18(14-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-13-30(36,28(35)37-3)29(33,2)39-21/h5-10,12,21,36H,4,11,13-14H2,1-3H3,(H,31,34)/t21-,29+,30+/m1/s1
Topological polar surface area: 104.0
XLogP: 3.6
The molecule is a branched tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-glucose backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has a role as an epitope.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=N][O][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][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@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O20/c1-5-9(28)12(31)16(35)22(38-5)44-20-19(43-23-17(36)13(32)10(29)6(2-25)40-23)11(30)7(3-26)41-24(20)42-18-8(4-27)39-21(37)15(34)14(18)33/h5-37H,2-4H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12+,13-,14+,15+,16-,17+,18+,19-,20+,21+,22-,23+,24-/m0/s1
Topological polar surface area: 328.0
XLogP: -7.4
The molecule is an docosanoid that is (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, an oxo fatty acid and an enone. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate.
IUPAC name: (7Z,10Z,14E,16Z,19Z)-13-oxodocosa-7,10,14,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\C=C\C(=O)C/C=C\C/C=C\CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,12-13,15-16,18H,2,5,8,10-11,14,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,16-13-,18-15+
Topological polar surface area: 54.4
XLogP: 5.5
The molecule is a triterpenoid saponin that is urs-12-ene substituted by hydroxy groups at positions 3 and 22, an oxo group at position 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an ursane.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES: C[C@H]1[C@H](C)C[C@H](O)[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
SELFIES: [C][C@H1][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][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@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@H1][Ring2][Ring2][N][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C36H58O9/c1-18-16-25(39)36(31(43)45-30-29(42)28(41)27(40)21(17-37)44-30)15-14-34(6)20(26(36)19(18)2)8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,34)7/h8,18-19,21-30,37-42H,9-17H2,1-7H3/t18-,19+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30+,33+,34-,35-,36-/m1/s1
Topological polar surface area: 157.0
XLogP: 4.9
The molecule is an acetate ester resulting from the formal condensation of acetic acid with methanol. A low-boiling (57 ℃) colourless, flammable liquid, it is used as a solvent for many resins and oils. It has a role as a polar aprotic solvent, a fragrance and an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor. It is an acetate ester, a methyl ester and a volatile organic compound.
IUPAC name: methyl acetate
SMILES: COC(C)=O
SELFIES: [C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
Topological polar surface area: 26.3
XLogP: 0.2
The molecule is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.
IUPAC name: 3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES: C[C@H](O)[C@@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]1O
SELFIES: [C][C@H1][Branch1][C][O][C@@H1][O][C@H1][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C21H20O11/c1-7(22)18-16(28)17(29)21(31-18)32-20-15(27)14-12(26)5-9(23)6-13(14)30-19(20)8-2-3-10(24)11(25)4-8/h2-7,16-18,21-26,28-29H,1H3/t7-,16-,17+,18-,21+/m0/s1
Topological polar surface area: 186.0
XLogP: 1.4
The molecule is an aminopyrimidine compound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively. It is a conjugate base of a 4-amino-5-ammoniomethyl-2-methylpyrimidine.
IUPAC name: 5-(aminomethyl)-2-methylpyrimidin-4-amine
SMILES: Cc1ncc(CN)c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][N][C][=Branch1][C][=N][NH1][Ring1][=Branch2]
InChI: InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)
Topological polar surface area: 77.8
XLogP: -0.3
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/26:0).
IUPAC name: [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][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@@H1][Ring2][Ring1][=Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(67)65-44(48(68)45(66)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-63-59(79)55(75)54(74)58(78)62(63)88-64-60(80)50(70)49(69)46(87-64)43-86-92(83,84)89-61-56(76)52(72)51(71)53(73)57(61)77/h44-46,48-64,66,68-80H,3-43H2,1-2H3,(H,65,67)(H,81,82)(H,83,84)/t44-,45?,46+,48-,49+,50-,51?,52-,53+,54+,55+,56+,57+,58-,59+,60-,61?,62+,63+,64?/m0/s1
Topological polar surface area: 442.0
XLogP: 9.0
The molecule is a member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in Citropsis articulata. It has a role as a plant metabolite and an anticoagulant. It is a member of coumarins and an aromatic ether. It derives from a 7-demethylsuberosin.
IUPAC name: 7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
SMILES: COc1cc2oc(=O)ccc2cc1CC=C(C)C
SELFIES: [C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][C][=C][Ring1][O][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3
Topological polar surface area: 35.5
XLogP: 3.8
The molecule is a sulfoxide resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfoxide in sports drugs testing can be used to prove GW 501516 doping. It is a sulfoxide, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516.
IUPAC name: 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid
SMILES: Cc1cc(S(=O)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
SELFIES: [C][C][=C][C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][C][C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=Ring1][#C][C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H18F3NO4S2/c1-12-9-16(7-8-17(12)29-10-19(26)27)31(28)11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
Topological polar surface area: 124.0
XLogP: 4.6