introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of aztreonam by the epsilon-amino group of the L-lysine molecule. It contains an aztreonyl group. It derives from an aztreonam.
IUPAC name: (2S)-2-amino-6-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]hexanoic acid
SMILES: C[C@H](NS(=O)(=O)O)[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c1csc(=N)[nH]1)C(O)=NCCCC[C@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring1][P][N][=C][Branch1][C][O][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H31N7O10S2/c1-9(26-38(33,34)35)12(14(27)22-7-5-4-6-10(20)16(29)30)24-15(28)13(11-8-37-18(21)23-11)25-36-19(2,3)17(31)32/h8-10,12,26H,4-7,20H2,1-3H3,(H2,21,23)(H,22,27)(H,24,28)(H,29,30)(H,31,32)(H,33,34,35)/b25-13-/t9-,10-,12-/m0/s1
Topological polar surface area: 322.0
XLogP: -3.2
The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and palmitoleoyl respectively. It derives from an oleic acid and a palmitoleic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine(1-).
IUPAC name: (2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
SELFIES: [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][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b16-14-,18-17-/t36-,37+/m1/s1
Topological polar surface area: 172.0
XLogP: 9.1
The molecule is an amino acid betaine that is L-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a food component, a plant metabolite and a human blood serum metabolite. It is a N-methyl-L-alpha-amino acid, an alkaloid and an amino-acid betaine. It derives from a L-prolinium. It is a conjugate base of a N,N-dimethyl-L-prolinium. It is an enantiomer of a D-proline betaine.
IUPAC name: (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILES: C[N+]1(C)CCC[C@H]1C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Topological polar surface area: 40.1
XLogP: 1.0
The molecule is a rhodamine 6G(1+), an organic chloride salt and a xanthene dye. It has a role as a fluorochrome.
IUPAC name: [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;chloride
SMILES: CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C.Cl
SELFIES: [C][C][N][=C][C][=C][O][C][=C][C][Branch1][Ring2][N][C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C].[Cl]
InChI: InChI=1S/C28H30N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29H,6-8H2,1-5H3;1H
Topological polar surface area: 61.5
The molecule is an epoxystearate resulting from the deprotonation of the carboxy group of 9,10-epoxyoctadecanoic acid (i.e. conjugate base of 9,10-epoxyoctadecanoic acid); the major species at pH 7.3. It derives from a 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-) and a 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). It is a conjugate base of a 9,10-epoxyoctadecanoic acid.
IUPAC name: 8-(3-octyloxiran-2-yl)octanoate
SMILES: CCCCCCCCC1OC1CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][O][C][Ring1][Ring1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1
Topological polar surface area: 52.7
XLogP: 6.8
The molecule is a silyl ether that is benzyl alcohol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It is a silyl ether and a member of benzenes. It derives from a benzyl alcohol.
IUPAC name: trimethyl(phenylmethoxy)silane
SMILES: C[Si](C)(C)OCc1ccccc1
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H16OSi/c1-12(2,3)11-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
Topological polar surface area: 9.2
The molecule is a member of the class of pyrazoles that is ethene in which the hydrogens at position 1 have been replaced by p-tert-butylphenyl and cyano groups, while the hydrogens at position 2 have been replaced by pivaloyloxy and 1,3,4-trimethylpyrazol-5-yl groups (the E isomer). A proacaricide (by hydrolysis of the pivalate ester linkage to give the corresponding enol), it was formerly used for the control of mites in fruit, vegetables and tea. It has a role as a proacaricide and an agrochemical. It is a nitrile, a pivalate ester and a member of pyrazoles.
IUPAC name: [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate
SMILES: Cc1nn(C)c(/C(OC(=O)C(C)(C)C)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C
SELFIES: [C][C][=N][N][Branch1][C][C][C][Branch2][Ring2][Branch2][/C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][Ring1][\C][#N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][O][C]
InChI: InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19-
Topological polar surface area: 67.9
XLogP: 5.4
The molecule is 2-methyl-3-oxopropanoate with R configuration at the chiral centre; major microspecies at pH 7.3. It is an enantiomer of a (S)-methylmalonate semialdehyde.
IUPAC name: (2R)-2-methyl-3-oxopropanoate
SMILES: C[C@H](C=O)C(=O)[O-]
SELFIES: [C][C@H1][Branch1][Ring1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m1/s1
Topological polar surface area: 57.2
XLogP: 0.6
The molecule is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyltylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-beta-D-mycaminosyltylactone.
IUPAC name: [(2R,3R,4S,5S,6R)-2-[[(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]1O
SELFIES: [C][C][C@H1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][O][O]
InChI: InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/p+1/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
Topological polar surface area: 127.0
XLogP: 3.6
The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
IUPAC name: [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H25NO14S/c1-4(18)15-7-9(20)11(6(3-17)26-13(7)22)28-14-10(21)12(29-30(23,24)25)8(19)5(2-16)27-14/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1
Topological polar surface area: 250.0
XLogP: -5.1
The molecule is a member of the class of chromanols that is (+)-gamma-tocopherol bearing an additional hydroxy substituent at position 13'. It is a chromanol, a member of phenols and a primary alcohol. It derives from a gamma-tocopherol.
IUPAC name: (2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol
SMILES: Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)CO)CC2
SELFIES: [C][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C@][Branch1][C][C][Branch2][Ring1][Branch2][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][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C28H48O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h18,20-22,29-30H,7-17,19H2,1-6H3/t20-,21+,22?,28+/m0/s1
Topological polar surface area: 49.7
XLogP: 8.9
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as tetradecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a tetradecanoic acid and a docosanoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [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][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][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][N]
InChI: InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1
Topological polar surface area: 134.0
XLogP: 12.4
The molecule is a hydrate that is the trihydrate form of dipotassium bis[mu-tartrato(4-)]diantimonate(2-). It has a role as a schistosomicide drug. It is a hydrate and an antimony coordination entity.
IUPAC name: dipotassium;2,7,9,14,15,16,17,18-octaoxa-1,8-distibanuidapentacyclo[10.2.1.11,4.15,8.18,11]octadecane-3,6,10,13-tetrone;trihydrate
SMILES: O.O.O.O=C([O-])C([O-])C([O-])C(=O)[O-].O=C([O-])C([O-])C([O-])C(=O)[O-].[K+].[K+].[Sb+3].[Sb+3]
SELFIES: [O].[O].[O].[O][=C][Branch1][C][O-1][C][Branch1][C][O-1][C][Branch1][C][O-1][C][=Branch1][C][=O][O-1].[O][=C][Branch1][C][O-1][C][Branch1][C][O-1][C][Branch1][C][O-1][C][=Branch1][C][=O][O-1].[K+1].[K+1].[Sb+3].[Sb+3]
InChI: InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4
Topological polar surface area: 145.0
The molecule is a pyrimidine 2'-deoxyribonucleoside that is the L-enantiomer of thymine. A synthetic thymidine nucleoside analogue with activity against HBV DNA polymerase. It has a role as an antiviral drug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It derives from a thymine. It is an enantiomer of a thymidine.
IUPAC name: 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES: Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch1][#C][C@@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring1][#C][O]
InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1
Topological polar surface area: 99.1
XLogP: -1.2
The molecule is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having S configuration. It is a conjugate acid of a (S)-tosufloxacin. It is an enantiomer of a (R)-tosufloxacin(1+).
IUPAC name: [(3S)-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]azanium
SMILES: [NH3+][C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
SELFIES: [NH3+1][C@H1][C][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][N]
InChI: InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/p+1/t10-/m0/s1
Topological polar surface area: 101.0
XLogP: 0.4
The molecule is a HEPE(1-) that is the conjugate base of 9-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HEPE.
IUPAC name: (5Z,7E,11Z,14Z,17Z)-9-hydroxyicosa-5,7,11,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,11-9-,13-10-,17-14+
Topological polar surface area: 60.4
XLogP: 5.1
The molecule is a bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of an ursodeoxycholate.
IUPAC name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.9
The molecule is a branched amino octasaccharide consisting of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide in which the mannose residue carries N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units through (1->3) and (1->6) linkages respectively.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[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]4N=C(C)O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch2][Branch2][O][C@@H1][O][C@H1][Branch2][Ring2][=C][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][#Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][=Branch1][#Branch2][O][C@@H1][Ring2][Branch2][Ring1][O]
InChI: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51?,52+,53+,54+,55+,56+,57+,58-/m1/s1
Topological polar surface area: 709.0
XLogP: -16.0
The molecule is a secondary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
IUPAC name: 1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol
SMILES: CC1=CCC(C2=CCCC(C(C)O)C2)C1(C)C
SELFIES: [C][C][=C][C][C][Branch1][S][C][=C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][O][C][Ring1][=Branch2][C][Ring1][=C][Branch1][C][C][C]
InChI: InChI=1S/C16H26O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,12-13,15,17H,5-6,9-10H2,1-4H3
Topological polar surface area: 20.2
XLogP: 3.3
The molecule is a D-glucuronate resulting from the deprotonation of the carboxy group of aldehydo-D-glucuronic acid; the major species at pH 7.3. It is a conjugate base of an aldehydo-D-glucuronic acid.
IUPAC name: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1
Topological polar surface area: 138.0
XLogP: -1.9
The molecule is a branched amino pentasacccharide that is D-galactopyranose that has been glycosylated by 2-acetamido-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups at positions 4 and 6.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][C][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=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][N][=C][Branch1][C][C][O][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][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C34H58N2O26/c1-8(41)35-15-19(45)27(61-33-25(51)21(47)17(43)10(3-37)56-33)12(5-39)58-31(15)54-7-14-29(23(49)24(50)30(53)55-14)60-32-16(36-9(2)42)20(46)28(13(6-40)59-32)62-34-26(52)22(48)18(44)11(4-38)57-34/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 hexachlorobiphenyl that is biphenyl in which the hydrogens at the 2, 3, and 5 positions of each of the benzene rings are replaced by chlorines. It is a hexachlorobiphenyl and a trichlorobenzene.
IUPAC name: 1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene
SMILES: Clc1cc(Cl)c(Cl)c(-c2cc(Cl)cc(Cl)c2Cl)c1
SELFIES: [Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][=C][Ring1][P]
InChI: InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H
Topological polar surface area: 0.0
XLogP: 7.1
The molecule is a hydrochloride obtained by combining 4,4'-carbonimidoylbis(N,N-dimethylaniline) with one molar equivalent of hydrogen chloride. A fluorescent stain for demonstrating acid fast organisms in a method similar to the Ziehl Neelsen. It also can be used to make a fluorescent Schiff reagent. It has a role as a fluorochrome and a histological dye. It contains an auramine O(1+).
IUPAC name: 4-[4-(dimethylamino)benzenecarboximidoyl]-N,N-dimethylaniline;hydrochloride
SMILES: CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1.Cl
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][P].[Cl]
InChI: InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H
Topological polar surface area: 30.3
The molecule is a saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has a role as a fungal metabolite and a bacterial xenobiotic metabolite.
IUPAC name: 2-ethylhexanal
SMILES: CCCCC(C=O)CC
SELFIES: [C][C][C][C][C][Branch1][Ring1][C][=O][C][C]
InChI: InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
Topological polar surface area: 17.1
XLogP: 2.6