introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic sodium salt that is the monosodium salt of 8-(4-chlorophenylthio)-cGMP. It has a role as a protein kinase agonist. It contains an 8-(4-chlorophenylthio)-cGMP(1-).
IUPAC name: sodium;9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
SMILES: N=c1nc([O-])c2nc(Sc3ccc(Cl)cc3)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1.[Na+]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C].[Na+1]
InChI: InChI=1S/C16H15ClN5O7PS.Na/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11;/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24);/q;+1/p-1/t8-,10-,11-,14-;/m1./s1
Topological polar surface area: 199.0
The molecule is an alkene that is (3E)-oct-3-ene substituted by methyl groups at positions 2 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
IUPAC name: (E)-2,6-dimethyloct-3-ene
SMILES: CCC(C)C/C=C/C(C)C
SELFIES: [C][C][C][Branch1][C][C][C][/C][=C][/C][Branch1][C][C][C]
InChI: InChI=1S/C10H20/c1-5-10(4)8-6-7-9(2)3/h6-7,9-10H,5,8H2,1-4H3/b7-6+
Topological polar surface area: 0.0
XLogP: 4.2
The molecule is 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid.
IUPAC name: (3E)-3-[(4R)-4-hydroxycyclohex-2-en-1-ylidene]-2-oxopropanoate
SMILES: O=C([O-])C(=O)/C=C1/C=C[C@H](O)CC1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][/C][=C][/C][=C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/p-1/b6-5-/t7-/m0/s1
Topological polar surface area: 77.4
XLogP: 0.7
The molecule is a gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway. It has a role as a fundamental metabolite. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate and a 6-phospho-D-gluconate.
IUPAC name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
SMILES: O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
Topological polar surface area: 185.0
XLogP: -4.5
The molecule is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine; major species at pH 7.3. It is a conjugate base of a N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine.
IUPAC name: 2-[[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino]ethanesulfonate
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC([O-])=NCCS(=O)(=O)O)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][=N][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O-1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H37NO6S/c1-2-3-13-16-21(29-25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(24)23-19-20-30(26,27)28/h4-5,8-11,14,17,21,25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-1/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1
Topological polar surface area: 124.0
XLogP: 3.7
The molecule is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an aryl hydrocarbon receptor agonist, a hepatotoxic agent and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, an acetylenic compound and an anilinopyrimidine fungicide.
IUPAC name: 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine
SMILES: CC#Cc1cc(C)nc(Nc2ccccc2)n1
SELFIES: [C][C][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C]
InChI: InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
Topological polar surface area: 37.8
XLogP: 3.3
The molecule is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a trans-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, an aldehyde, a cyclic ether, a secondary alcohol, a member of phenols, an iridoid monoterpenoid, a tertiary alcohol and an organic heterobicyclic compound. It derives from a trans-4-coumaric acid.
IUPAC name: [(3S,3aS,4S,6S,6aS)-3,6a-dihydroxy-4-(3-oxoprop-1-en-2-yl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: C=C(C=O)[C@H]1C[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@]2(O)CO[C@H](O)[C@@H]12
SELFIES: [C][=C][Branch1][Ring1][C][=O][C@H1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][Ring1][#Branch1]
InChI: InChI=1S/C19H20O7/c1-11(9-20)14-8-15(19(24)10-25-18(23)17(14)19)26-16(22)7-4-12-2-5-13(21)6-3-12/h2-7,9,14-15,17-18,21,23-24H,1,8,10H2/b7-4+/t14-,15+,17-,18+,19+/m1/s1
Topological polar surface area: 113.0
XLogP: 0.8
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group. It has a role as a plant hormone, a human metabolite, a plant metabolite, a mouse metabolite and an auxin. It is a monocarboxylic acid and a member of indole-3-acetic acids. It is a conjugate acid of an indole-3-acetate.
IUPAC name: 2-(1H-indol-3-yl)acetic acid
SMILES: O=C(O)Cc1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
Topological polar surface area: 53.1
XLogP: 1.4
The molecule is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-(12R)-hydroxyleukotriene C4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of an 11,12-dihydro-(12R)-hydroxyleukotriene C4.
IUPAC name: (5S,6R,7E,9E,12R,14Z)-6-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-5,12-dihydroxyicosa-7,9,14-trienoate
SMILES: CCCCC/C=C\C[C@@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][C][/C][=C][/C][=C][/C@@H1][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C30H49N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,21-25,34-35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b8-6-,9-7+,15-10+/t21-,22+,23+,24+,25-/m1/s1
Topological polar surface area: 272.0
XLogP: 1.6
The molecule is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from an alpha-D-Glcp-(1->2)-beta-D-Galp and an alpha-D-Glcp-(1->3)-beta-D-Galp.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch2][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][Branch2][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][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)33-14-9(24)6(3-21)30-16(29)15(14)34-18-13(28)11(26)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been oxidised to the corresponding aldehyde. It is an apo carotenoid triterpenoid and an enal. It derives from a hydride of a 4,4'-diapolycopene.
IUPAC name: (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal
SMILES: CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C=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][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][=O]
InChI: InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+
Topological polar surface area: 17.1
XLogP: 10.4
The molecule is a member of the class of phylloquinones obtained by hydroxylation of one of the terminal methyl groups of phylloquinone itself. It is a member of phylloquinones and a primary alcohol.
IUPAC name: 2-[(E,7R,11S)-16-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-3-methylnaphthalene-1,4-dione
SMILES: CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)CO)C(=O)c2ccccc2C1=O
SELFIES: [C][C][=C][Branch2][Ring1][=C][C][/C][=C][Branch1][C][\C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+/t22-,23+,25?/m1/s1
Topological polar surface area: 54.4
XLogP: 9.5
The molecule is an alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8.
IUPAC name: [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
SMILES: CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
SELFIES: [C][N][C][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][C]
InChI: InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
Topological polar surface area: 39.3
XLogP: 2.2
The molecule is a hydrate that is the monohydrate form of dasabuvir sodium; used in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir sodium.
IUPAC name: sodium;[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide;hydrate
SMILES: COc1c(-c2ccc3cc([N-]S(C)(=O)=O)ccc3c2)cc(-n2ccc(O)nc2=O)cc1C(C)(C)C.O.[Na+]
SELFIES: [C][O][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][#Branch2][N-1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][Ring1][O][=C][Ring1][#C][C][=C][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C].[O].[Na+1]
InChI: InChI=1S/C26H26N3O5S.Na.H2O/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18;;/h6-15H,1-5H3,(H,27,30,31);;1H2/q-1;+1;
Topological polar surface area: 103.0
The molecule is a phorbol ester that is 12-deoxyphorbol in which the hydroxy groups at positions 13 and 20 have been converted to their respective 2-methylbutanoate and acetate esters. It has a role as a plant metabolite. It is a phorbol ester, a butyrate ester, an acetate ester and a tertiary alpha-hydroxy ketone.
IUPAC name: [(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
SMILES: CCC(C)C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@@][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][C@@H1][Branch2][Ring1][S][C][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C@@H1][Ring2][Ring1][Ring1][Ring1][Branch2][C@@H1][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1
Topological polar surface area: 110.0
XLogP: 2.7
The molecule is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171鈩? colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. It has a role as a protic solvent. It is a primary alcohol and an ether.
IUPAC name: 2-butoxyethanol
SMILES: CCCCOCCO
SELFIES: [C][C][C][C][O][C][C][O]
InChI: InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
Topological polar surface area: 29.5
XLogP: 0.8
The molecule is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 1D-myo-inositol 1,4,5-trisphosphate(6-).
IUPAC name: [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
Topological polar surface area: 261.0
XLogP: -7.0
The molecule is an olefinic compound that is hept-5-en-1-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite. It is a primary alcohol and an olefinic compound.
IUPAC name: 2,6-dimethylhept-5-en-1-ol
SMILES: CC(C)=CCCC(C)CO
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][O]
InChI: InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h5,9-10H,4,6-7H2,1-3H3
Topological polar surface area: 20.2
XLogP: 2.7
The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-hydroxy-5-[(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-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-oct-7-enoxyoxan-3-yl]acetamide
SMILES: C=CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][=C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][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][Ring2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C34H59NO20/c1-4-5-6-7-8-9-10-48-31-19(35-15(3)39)23(43)28(18(13-38)52-31)53-34-30(55-32-26(46)24(44)20(40)14(2)49-32)29(22(42)17(12-37)51-34)54-33-27(47)25(45)21(41)16(11-36)50-33/h4,14,16-34,36-38,40-47H,1,5-13H2,2-3H3,(H,35,39)/t14-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31+,32-,33+,34-/m0/s1
Topological polar surface area: 326.0
XLogP: -4.0
The molecule is an amino pentasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of two galactose residues, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked alpha(1->4), beta(1->4) and beta(1->6). It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][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][Branch2][=Branch1][Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][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][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(60-34-26(52)23(49)28(13(6-40)59-34)61-32-24(50)21(47)17(43)10(3-37)56-32)12(5-39)58-31(15)54-7-14-19(45)29(16(30(53)55-14)36-9(2)42)62-33-25(51)22(48)18(44)11(4-38)57-33/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21+,22+,23-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33+,34+/m1/s1
Topological polar surface area: 445.0
XLogP: -10.6
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
IUPAC name: (1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
SMILES: C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N=C(O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O
SELFIES: [C][/C][=C][\C@@H1][Branch1][C][C][C][/C][=C][/C@H1][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][Ring2][Ring1][Branch2][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C32H38N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37-38,40H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
Topological polar surface area: 140.0
XLogP: 2.7
The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR2(1-).
IUPAC name: potassium;(2E)-3-ethyl-2-[(2E,4E,6E)-7-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate
SMILES: CCN1C(=CC=CC=CC=CC2=[N+](C)c3ccc(N=C([O-])CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21.[K+]
SELFIES: [C][C][N][C][=Branch2][Ring2][Branch1][=C][C][=C][C][=C][C][=C][C][=N+1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][=C][Branch1][C][O-1][C][I][C][=C][Ring1][O][C][Ring1][#C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][Ring1][=C].[K+1]
InChI: InChI=1S/C36H38IN3O7S2.K/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6;/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47);/q;+1/p-1
Topological polar surface area: 167.0
The molecule is an organophosphonate oxoanion that is the conjugate base of 2-hydroxyethylphosphonic acid, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is a conjugate base of a 2-hydroxyethylphosphonic acid.
IUPAC name: hydroxy(2-hydroxyethyl)phosphinate
SMILES: O=P([O-])(O)CCO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O][C][C][O]
InChI: InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-1
Topological polar surface area: 80.6
XLogP: -2.4
The molecule is conjugate acid of (-)-ephedrine. It is a conjugate acid of a (-)-ephedrine. It is an enantiomer of a (1S,2R)-ephedrine(1+).
IUPAC name: [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
SMILES: C[NH2+][C@@H](C)[C@H](O)c1ccccc1
SELFIES: [C][NH2+1][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1
Topological polar surface area: 36.8
XLogP: 0.9
The molecule is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.
IUPAC name: (2S,4aR,5S,8aR)-5-[2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
SMILES: CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12
SELFIES: [C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C][=C][Branch1][C][C][C][C][C@@][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=C][Ring1][=Branch2]
InChI: InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1
Topological polar surface area: 20.2
XLogP: 8.1