introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a disaccharide phosphate corresponding to part of the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is a disaccharide phosphate and a glycosylmannose derivative.
IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][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][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8+,9-,10-,11+,12+/m1/s1
Topological polar surface area: 236.0
XLogP: -6.4
The molecule is a diterpenoid that is decahydronaphthalene substituted by a methyl group at position 4a, a methylidiene group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 7 (the 4aS,7S,8aR-stereoisomer). It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and a carbobicyclic compound.
IUPAC name: (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILES: C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1
SELFIES: [C][=C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C@H1][C][C][C@][Branch1][C][C][C][C][C][C][=Branch1][C][=C][C@H1][Ring1][Branch2][C][Ring1][N]
InChI: InChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,18-19H,3-4,6-7,9-14H2,1-2,5H3/t18-,19+,20-/m0/s1
Topological polar surface area: 0.0
XLogP: 7.3
The molecule is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a member of thiophenes and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a thien-2-ylacetate.
IUPAC name: 2-thiophen-2-ylacetic acid
SMILES: O=C(O)Cc1cccs1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][S][Ring1][Branch1]
InChI: InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
Topological polar surface area: 65.5
XLogP: 1.0
The molecule is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a steroid saponin, a cholestanoid, a benzoate ester, an acetate ester and a 17-hydroxy steroid. It derives from a 3,4,5-trimethoxybenzoic acid.
IUPAC name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trimethoxybenzoate
SMILES: COc1cc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][=Branch2][=Branch2][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Branch2][Ring2][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch2][=Branch1][=C][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][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][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Branch1][C][C][C@@][Ring2][Ring1][#C][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][O][C][C@@H1][Ring2][Branch1][Ring2][O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=N][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][=Branch1][=Branch2][O][C]
InChI: InChI=1S/C55H82O22/c1-25(2)10-13-34(58)26(3)55(66)40(21-33-31-12-11-29-20-30(14-16-53(29,5)32(31)15-17-54(33,55)6)73-50-44(64)43(63)42(62)39(22-56)74-50)75-52-48(72-27(4)57)45(36(60)24-71-52)77-51-47(41(61)35(59)23-70-51)76-49(65)28-18-37(67-7)46(69-9)38(19-28)68-8/h11,18-19,25-26,30-33,35-36,39-45,47-48,50-52,56,59-64,66H,10,12-17,20-24H2,1-9H3/t26-,30-,31+,32-,33-,35+,36-,39+,40-,41-,42+,43-,44+,45-,47+,48+,50+,51-,52-,53-,54-,55+/m0/s1
Topological polar surface area: 315.0
XLogP: 2.7
The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [Hyp(3)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor agonist and a human urinary metabolite. It is a conjugate acid of a [Hyp(3)]-bradykinin.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
SMILES: N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Branch2][=Branch2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C50H73N15O12/c51-32(15-7-19-56-49(52)53)45(73)64-22-10-18-38(64)47(75)65-27-31(67)25-39(65)43(71)58-26-40(68)59-34(23-29-11-3-1-4-12-29)41(69)62-36(28-66)46(74)63-21-9-17-37(63)44(72)61-35(24-30-13-5-2-6-14-30)42(70)60-33(48(76)77)16-8-20-57-50(54)55/h1-6,11-14,31-39,66-67H,7-10,15-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)/p+2/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1
Topological polar surface area: 447.0
XLogP: -5.1
The molecule is an 8-(methylsulfanyl)nonanal oxime in which the oxime moiety has E configuration. It is a 9-(methylsulfanyl)nonanal oxime and an omega-(methylsulfanyl)-(E)-alkanal oxime.
IUPAC name: (NE)-N-(9-methylsulfanylnonylidene)hydroxylamine
SMILES: CSCCCCCCCC/C=N/O
SELFIES: [C][S][C][C][C][C][C][C][C][C][/C][=N][/O]
InChI: InChI=1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3/b11-9+
Topological polar surface area: 57.9
XLogP: 3.3
The molecule is an amino disaccharide that is alpha-D-glactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-alpha-D-galactopyranoside. It is a member of acetamides, an amino disaccharide and a galactosamine oligosaccharide. It derives from an alpha-D-galactose and a N-acetyl-alpha-D-galactosamine.
IUPAC name: N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[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][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][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13+,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a metal iodide salt with a K(+) counterion. It is a scavenger of hydroxyl radicals. It has a role as a radical scavenger and an expectorant. It contains an iodide.
IUPAC name: potassium;iodide
SMILES: [I-].[K+]
SELFIES: [I-1].[K+1]
InChI: InChI=1S/HI.K/h1H;/q;+1/p-1
Topological polar surface area: 0.0
The molecule is alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the reducing-end glucose is beta. It has a role as an epitope.
IUPAC name: (2S,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][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][C@@H1][Ring2][Ring1][Branch1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C23H39NO20/c25-2-7(30)12(32)18-11(24-10(31)5-28)6(29)1-23(43-18,22(38)39)44-19-13(33)8(3-26)41-21(16(19)36)42-17-9(4-27)40-20(37)15(35)14(17)34/h6-9,11-21,25-30,32-37H,1-5H2,(H,24,31)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1
Topological polar surface area: 355.0
XLogP: -7.9
The molecule is a carbohydrate acid anion that is the conjugate base of D-glucaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,5-lactone.
IUPAC name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate
SMILES: O=C([O-])[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][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/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m0/s1
Topological polar surface area: 127.0
XLogP: -1.1
The molecule is an organic sodium salt consisting of sodium and oxalate ions in a 2:1 ratio. It has a role as a poison and a reducing agent. It is an oxalate salt and an organic sodium salt. It contains an oxalate(2-).
IUPAC name: disodium;oxalate
SMILES: O=C([O-])C(=O)[O-].[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1].[Na+1].[Na+1]
InChI: InChI=1S/C2H2O4.2Na/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2
Topological polar surface area: 80.3
The molecule is a hydroxyisoflavone that is genistein in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as a metabolite, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an anti-inflammatory agent and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a genistein. It is a conjugate acid of a prunetin-5-olate.
IUPAC name: 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Topological polar surface area: 76.0
XLogP: 3.0
The molecule is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of two thymidine residues and and one deoxycytidine residue, with in a complementary strand a repeating sequence of one deoxyguanosine residue and two deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TTC)] and a poly[d(GAA)].
IUPAC name: [(2R,3S,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O.N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](N5C=NC6=C(N)N=CNC65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1
SELFIES: [C][C][=C][N][Branch2][#Branch1][#Branch2][C@H1][C][C@H1][Branch2][=Branch1][Ring1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][Ring1][C][=Branch1][C][=O][N][=C][Ring2][Branch1][#Branch2][O].[N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][#Branch1][#C][C@H1][C][C@H1][Branch2][=Branch1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][=Branch1][C][=Ring2][Branch1][O][NH1][Ring2][Branch1][S]
InChI: InChI=1S/C30H40N15O17P3.C29H40N7O21P3/c31-24-21-26(36-7-34-24)43(9-38-21)18-1-12(46)15(58-18)4-56-64(51,52)62-14-2-19(44-10-39-22-25(32)35-8-37-27(22)44)60-17(14)6-57-65(53,54)61-13-3-20(59-16(13)5-55-63(48,49)50)45-11-40-23-28(45)41-30(33)42-29(23)47;1-13-8-35(28(41)32-25(13)38)23-6-16(19(54-23)11-50-58(43,44)45)56-60(48,49)52-12-20-17(7-24(55-20)36-9-14(2)26(39)33-29(36)42)57-59(46,47)51-10-18-15(37)5-22(53-18)34-4-3-21(30)31-27(34)40/h7-20,27,46H,1-6,32H2,(H,35,37)(H,51,52)(H,53,54)(H2,31,34,36)(H2,48,49,50)(H3,33,41,42,47);3-4,8-9,15-20,22-24,37H,5-7,10-12H2,1-2H3,(H,46,47)(H,48,49)(H2,30,31,40)(H,32,38,41)(H,33,39,42)(H2,43,44,45)/t12-,13-,14-,15+,16+,17+,18+,19+,20+,27?;15-,16-,17-,18+,19+,20+,22+,23+,24+/m00/s1
Topological polar surface area: 831.0
The molecule is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose.
IUPAC name: [2-[3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OS(=O)(=O)[O-])C1OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][=N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C46H86O16S/c1-3-5-7-9-11-13-15-17-18-20-22-23-25-27-29-31-37(49)59-42-40(52)36(34-48)58-46(61-45-43(62-63(54,55)56)41(53)39(51)35(33-47)57-45)44(42)60-38(50)32-30-28-26-24-21-19-16-14-12-10-8-6-4-2/h35-36,39-48,51-53H,3-34H2,1-2H3,(H,54,55,56)/p-1
Topological polar surface area: 256.0
XLogP: 12.2
The molecule is a N-acyl-D-phenylalanine, a N-acetyl-D-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-D-phenylalaninate. It is an enantiomer of a N-acetyl-L-phenylalanine.
IUPAC name: (2R)-2-acetamido-3-phenylpropanoic acid
SMILES: CC(O)=N[C@H](Cc1ccccc1)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1
Topological polar surface area: 66.4
XLogP: 0.6
The molecule is a nucleoside analogue that is the 5,6-dihydroxy-5,6-dihydro derivative of cytidine. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It derives from a cytosine.
IUPAC name: 6-amino-4,5-dihydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydropyrimidin-2-one
SMILES: N=C1N=C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C(O)C1O
SELFIES: [N][=C][N][=C][Branch1][C][O][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][Branch1][C][O][C][Ring1][S][O]
InChI: InChI=1S/C9H15N3O6/c10-7-6(15)8(16)12(9(17)11-7)5-1-3(14)4(2-13)18-5/h3-6,8,13-16H,1-2H2,(H2,10,11,17)/t3-,4+,5+,6?,8?/m0/s1
Topological polar surface area: 149.0
XLogP: -2.9
The molecule is an ammonium betaine derivative of propanesulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles.
IUPAC name: 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILES: C[N+](C)(CCO)CCCS(=O)(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][Ring2][C][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3
Topological polar surface area: 85.8
XLogP: -1.2
The molecule is a retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). It has a role as an antineoplastic agent, a retinoic acid receptor agonist and a teratogenic agent. It is a member of benzoic acids, a retinoid and a member of naphthalenes.
IUPAC name: 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILES: C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
SELFIES: [C][/C][=Branch1][P][=C][\C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
Topological polar surface area: 37.3
XLogP: 7.5
The molecule is a C19-gibberellin, initially identified in Triticum aestivum. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-4 (gibbane numberings). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
IUPAC name: (1R,2R,5S,8S,9S,10R,11R,14R)-5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][#Branch1][C][C][C@H1][Ring1][=Branch2][O][C@H1][Ring1][O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19+/m1/s1
Topological polar surface area: 104.0
XLogP: 0.2
The molecule is a glycoside resulting from attachment of a decyl group to the reducing-end anomeric centre of a beta-maltose molecule. It is a glycoside and a disaccharide derivative. It derives from a beta-maltose.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][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]
InChI: InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1
Topological polar surface area: 179.0
XLogP: 0.3
The molecule is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3S)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3S)-hydroxyhexadecanedioyl-CoA(5-).
IUPAC name: (14S)-16-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-14-hydroxy-16-oxohexadecanoic acid
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t24-,25+,30+,31+,32-,36+/m0/s1
Topological polar surface area: 447.0
XLogP: -1.4
The molecule is a member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a member of benzotriazines. It derives from a hydride of a 1,2,3-benzotriazine.
IUPAC name: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILES: COP(=S)(OC)SCn1nnc2ccccc2c1=O
SELFIES: [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
Topological polar surface area: 121.0
XLogP: 2.8