introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a ganglioside derivative that is gangliosde GM1 in which the sialic acid residue contains CH2OH instead of COOH. It derives from a ganglioside GM1.
IUPAC name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H](O[C@]3(CO)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][#C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring2][#C][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][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][=Branch1][O][C@][Branch1][Ring1][C][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][Ring1][C@H1][Ring2][Branch1][=Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][P][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C73H133N3O30/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-53(88)76-45(46(85)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-97-70-62(95)60(93)64(51(39-80)100-70)102-72-63(96)68(106-73(42-82)35-47(86)54(74-43(3)83)67(105-73)56(89)48(87)36-77)65(52(40-81)101-72)103-69-55(75-44(4)84)66(58(91)50(38-79)98-69)104-71-61(94)59(92)57(90)49(37-78)99-71/h31,33,45-52,54-72,77-82,85-87,89-96H,5-30,32,34-42H2,1-4H3,(H,74,83)(H,75,84)(H,76,88)/b33-31+/t45-,46+,47-,48+,49+,50+,51+,52+,54+,55+,56+,57-,58-,59-,60+,61+,62+,63+,64+,65-,66+,67+,68+,69-,70+,71-,72-,73-/m0/s1
Topological polar surface area: 524.0
XLogP: 3.7
The molecule is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, an algal metabolite, a carcinogenic agent, a marine metabolite and a protein kinase C agonist. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a member of phenols, an organic heterotricyclic compound and a spiroketal.
IUPAC name: (1S,3R,4S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
SMILES: CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1
SELFIES: [C][O][C@@H1][Branch2][Branch1][#C][C][C][C@H1][Branch1][C][C][C@H1][O][C@@][C][C][Branch2][Ring2][N][O][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][Branch1][O][Ring2][Ring1][C][C@H1][Branch1][C][C][C][C][Ring2][Ring1][=Branch1][Branch1][C][C][C][C@@H1][Ring2][Ring1][O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1
Topological polar surface area: 141.0
XLogP: 4.2
The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and a hydroxy group at position 3 (the 3beta stereoisomer). It has a role as a metabolite and an antibacterial agent. It is a pentacyclic triterpenoid and a hydroxy carboxylic acid. It is a conjugate acid of a gypsogenate(2-). It derives from a hydride of an oleanane.
IUPAC name: (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring1][=N][C][Ring2][Ring2][C]
InChI: InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
Topological polar surface area: 94.8
XLogP: 6.7
The molecule is a hydroxytryptophan substituted by a hydroxy group at position 4 on the indole ring. It has a role as a human urinary metabolite.
IUPAC name: 2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
SMILES: NC(Cc1c[nH]c2cccc(O)c12)C(=O)O
SELFIES: [N][C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)
Topological polar surface area: 99.3
XLogP: -1.5
The molecule is an inorganic sodium salt in which hypochlorite is the counterion. It has a role as a disinfectant and a bleaching agent. It contains a hypochlorite.
IUPAC name: sodium;hypochlorite
SMILES: [Na+].[O-]Cl
SELFIES: [Na+1].[O-1][Cl]
InChI: InChI=1S/ClO.Na/c1-2;/q-1;+1
Topological polar surface area: 23.1
The molecule is an amino trisaccharide that is beta-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-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](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#C][O][C@H1][C@@H1][Branch1][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][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)36-20(35)19(17(18)34)40-22-12(24-7(2)29)16(33)14(31)9(4-26)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,20-,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is a pyridone that is pyridin-2(1H)-one substituted by a methyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. It is a pyridone and a secondary alcohol.
IUPAC name: 5-[(1S)-1-hydroxybutyl]-6-methyl-1H-pyridin-2-one
SMILES: CCC[C@H](O)c1ccc(O)nc1C
SELFIES: [C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C10H15NO2/c1-3-4-9(12)8-5-6-10(13)11-7(8)2/h5-6,9,12H,3-4H2,1-2H3,(H,11,13)/t9-/m0/s1
Topological polar surface area: 49.3
XLogP: 0.5
The molecule is a pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is an ethyl ester, a pyridazinodiazepine and a dicarboxylic acid monoester. It derives from a Cilazaprilat.
IUPAC name: (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O
SELFIES: [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][C][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1
Topological polar surface area: 99.2
XLogP: 0.6
The molecule is a member of quinolines, a monocarboxylic acid and an aliphatic sulfide. It has a role as a leukotriene antagonist, an anti-asthmatic drug and an anti-arrhythmia drug. It is a conjugate acid of a montelukast(1-).
IUPAC name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILES: CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch1][S][S][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
Topological polar surface area: 95.7
XLogP: 7.7
The molecule is a L-threonine derivative. It has a role as a coenzyme. It is a conjugate acid of a coenzyme B(3-).
IUPAC name: (2S,3R)-3-phosphonooxy-2-(7-sulfanylheptanoylamino)butanoic acid
SMILES: C[C@@H](OP(=O)(O)O)[C@H](N=C(O)CCCCCCS)C(=O)O
SELFIES: [C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][=N][N][=C][Branch1][C][O][C][C][C][C][C][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1
Topological polar surface area: 134.0
XLogP: -0.3
The molecule is an enal that is prop-2-ene with an oxo group at position 1. It has a role as a toxin, a human xenobiotic metabolite and a herbicide.
IUPAC name: prop-2-enal
SMILES: C=CC=O
SELFIES: [C][=C][C][=O]
InChI: InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
Topological polar surface area: 17.1
XLogP: 0.0
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxylipin anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin G2.
IUPAC name: (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H]2C[C@H]1OO2)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1][O][O]
InChI: InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 88.0
XLogP: 4.5
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#29, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#29.
IUPAC name: (E)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadec-2-enoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][#Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C23H42O6/c1-19-20(24)18-21(25)23(29-19)28-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(26)27/h14,16,19-21,23-25H,2-13,15,17-18H2,1H3,(H,26,27)/p-1/b16-14+/t19-,20+,21+,23+/m0/s1
Topological polar surface area: 99.0
XLogP: 6.5
The molecule is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is an azaheterocycle sulfate salt, a triazole antifungal drug and a conazole antifungal drug. It contains an isavuconazonium.
IUPAC name: [2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate;hydrogen sulfate
SMILES: CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O
SELFIES: [C][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][N+1][C][=N][N][Branch2][Ring2][=N][C][C@][Branch1][C][O][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C@@H1][Branch1][C][C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][S][Ring1][=N][C][=Ring2][Ring1][#C].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1
Topological polar surface area: 273.0
The molecule is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8 and an oxo group at position 9. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and a methyl ester.
IUPAC name: methyl 2,8-dihydroxy-9-oxoxanthene-1-carboxylate
SMILES: COC(=O)c1c(O)ccc2oc3cccc(O)c3c(=O)c12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][N]
InChI: InChI=1S/C15H10O6/c1-20-15(19)12-8(17)5-6-10-13(12)14(18)11-7(16)3-2-4-9(11)21-10/h2-6,16-17H,1H3
Topological polar surface area: 93.1
XLogP: 3.2
The molecule is a (1->3)-beta-D-glucan consisting of five D-glucosyl residues linked in a linear sequence. It has a role as an epitope.
IUPAC name: (2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1
Topological polar surface area: 427.0
XLogP: -9.0
The molecule is conjugate acid of 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside arising from protonation of the nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside.
IUPAC name: [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]azanium
SMILES: [NH3+][C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C@H1][C@@H1][Branch2][Ring1][#Branch1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6?,7-,8+,9-,10-,11?,12-/m1/s1
Topological polar surface area: 208.0
XLogP: -5.6
The molecule is an L-threonine derivative that is the ester obtained by formal condensation of the carboxy group of L-threonine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-threonine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,3R)-2-amino-3-hydroxybutanoate
SMILES: C[C@@H](O)[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(23)29-10-6(2-27-30(24,25)26)28-13(9(10)22)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-22H,2,15H2,1H3,(H2,16,17,18)(H2,24,25,26)/t5-,6-,7+,9-,10-,13-/m1/s1
Topological polar surface area: 238.0
XLogP: -6.4
The molecule is a mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group.
IUPAC name: [(2S,3R,4S,6R)-2-[[(3E,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-5,7,9-trimethyl-2,10-dioxo-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][/C][=C][/C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][/C@@H1][Ring2][Ring1][P][C][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]
InChI: InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1
Topological polar surface area: 155.0
XLogP: 3.6
The molecule is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a bone density conservation agent, a nutraceutical, a vitamin, a metabolite, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a diol.
IUPAC name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C]
InChI: InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
Topological polar surface area: 40.5
XLogP: 6.2
The molecule is a methyl ester resulting from the formal condensation of the carboxylic acid group of 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid with methanol. It is an aromatic ether, a dichlorobenzene, a diether and a methyl ester.
IUPAC name: methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
SMILES: COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C]
InChI: InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3
Topological polar surface area: 44.8
XLogP: 4.8
The molecule is a sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a hydrogensulfite.
IUPAC name: sulfite
SMILES: O=S([O-])[O-]
SELFIES: [O][=S][Branch1][C][O-1][O-1]
InChI: InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2
Topological polar surface area: 82.4
XLogP: -1.6
The molecule is a benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has a role as a vasodilator agent and an antispasmodic drug. It is a benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene.
IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
SMILES: COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C]
InChI: InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
Topological polar surface area: 49.8
XLogP: 3.9