introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a linear tetrasaccharide derivative consisting of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose and beta-D-glucose residues linked sequentially (1->2), (1->3) and (1->4), with the glucose residue linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCN)O[C@@H]2CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Ring1][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@@H1][Ring1][#C][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][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][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][Ring2][S][O]
InChI: InChI=1S/C29H53NO20/c1-10-14(34)24(22(42)28(44-10)48-23-13(9-33)47-26(21(41)19(23)39)43-6-4-2-3-5-30)49-29-25(18(38)16(36)12(8-32)46-29)50-27-20(40)17(37)15(35)11(7-31)45-27/h10-29,31-42H,2-9,30H2,1H3/t10-,11+,12+,13+,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-,28+,29+/m0/s1
Topological polar surface area: 343.0
XLogP: -6.8
The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate functions of 4-O-({poly[(2R)-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropoxy]-oxidophosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=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][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-4/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-/m1/s1
Topological polar surface area: 453.0
XLogP: 9.1
The molecule is an N,N-dihydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxyhexahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-hexahomomethioninate.
IUPAC name: (2S)-2-(dihydroxyamino)-10-methylsulfanyldecanoic acid
SMILES: CSCCCCCCCC[C@@H](C(=O)O)N(O)O
SELFIES: [C][S][C][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][O][O]
InChI: InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
Topological polar surface area: 106.0
XLogP: 0.3
The molecule is a sulfonamide formed by dansylation of 4-aminobenzylamine; used as a fluorescence-labelled model hapten. It is a sulfonamide and a tertiary amino compound.
IUPAC name: N-[(4-aminophenyl)methyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILES: CN(C)c1cccc2c(S(=O)(=O)NCc3ccc(N)cc3)cccc12
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C19H21N3O2S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)25(23,24)21-13-14-9-11-15(20)12-10-14/h3-12,21H,13,20H2,1-2H3
Topological polar surface area: 83.8
XLogP: 3.2
The molecule is a tetrasaccharide derivative consisting of alpha-L-fucose, beta-D-galactose and two N-acetyl-alpha-D-galactosamine residues joined in sequence by (1->2), (1->3) and (1->3) glycosidic bonds. It is an amino sugar and a tetrasaccharide derivative.
IUPAC name: N-[(2S,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Branch1][P][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C28H48N2O20/c1-7-15(36)19(40)21(42)27(44-7)50-24-20(41)16(37)10(4-31)47-28(24)49-23-14(30-9(3)35)26(46-12(6-33)18(23)39)48-22-13(29-8(2)34)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-,28-/m0/s1
Topological polar surface area: 345.0
XLogP: -6.9
The molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an ethenyl group. It has a role as a carcinogenic agent, an antifungal agent, a fungal metabolite, a polar aprotic solvent and a mutagen. It is an aliphatic nitrile and a volatile organic compound.
IUPAC name: prop-2-enenitrile
SMILES: C=CC#N
SELFIES: [C][=C][C][#N]
InChI: InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
Topological polar surface area: 23.8
XLogP: 0.2
The molecule is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13S-stereoisomer). Biochemically, it is an 18-C rearrangement and primary peroxidation product of alpha-linolenic acid, an intermediate in prostaglandin and leukotriene metabolism, and the substrate of the lyase enzyme hydroperoxide dehydratase. It is a lipid hydroperoxide, a trienoic fatty acid and a hydroperoxyoctadecatrienoic acid. It derives from a (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate. It is an enantiomer of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid.
IUPAC name: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
SMILES: CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][P][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1
Topological polar surface area: 66.8
XLogP: 4.8
The molecule is a dipeptide composed of L-alanine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: C[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1
Topological polar surface area: 113.0
XLogP: -3.5
The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of chromones and a member of phenols. It derives from a chromone.
IUPAC name: 5-hydroxy-6,7-dimethoxy-2-methylchromen-4-one
SMILES: COc1cc2oc(C)cc(=O)c2c(O)c1OC
SELFIES: [C][O][C][=C][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Branch1][C][O][=C][Ring1][=N][O][C]
InChI: InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3
Topological polar surface area: 65.0
XLogP: 2.1
The molecule is a 3-oxo steroid that is 5alpha-cholest-8-en-3-one carrying an additional methyl substituent at position 4alpha. It has a role as a human metabolite. It is a cholestanoid and a 3-oxo steroid.
IUPAC name: (4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][Ring1][P]
InChI: InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1
Topological polar surface area: 17.1
XLogP: 8.1
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 9-hydroxyoctadecanoic acid and a palmitoleic acid. It is a conjugate acid of a 9-[(9Z)-hexadecenoyloxy]octadecanoate.
IUPAC name: 9-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h12-13,32H,3-11,14-31H2,1-2H3,(H,35,36)/b13-12-
Topological polar surface area: 63.6
XLogP: 13.3
The molecule is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl and N-methyl-L-valine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial. It is a lipopeptide and a terminal acetylenic compound.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-ynamide
SMILES: C#CCCCC[C@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=N)O)C(C)C)C(C)C)C(C)C
SELFIES: [C][#C][C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch2][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C37H59N5O5/c1-13-14-15-17-20-27(8)34(44)40(10)31(25(4)5)36(46)42(12)32(26(6)7)37(47)41(11)30(24(2)3)35(45)39(9)29(33(38)43)23-28-21-18-16-19-22-28/h1,16,18-19,21-22,24-27,29-32H,14-15,17,20,23H2,2-12H3,(H2,38,43)/t27-,29-,30-,31-,32-/m0/s1
Topological polar surface area: 124.0
XLogP: 5.9
The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryloyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and an octanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.
IUPAC name: [(2R)-2-acetyloxy-3-hexadecoxypropyl] octanoate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC)OC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C29H56O5/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-22-24-32-25-28(34-27(3)30)26-33-29(31)23-21-19-9-7-5-2/h28H,4-26H2,1-3H3/t28-/m1/s1
Topological polar surface area: 61.8
XLogP: 10.7
The molecule is a primary nitroalkane that is methane in which one of the hydrogens is replace by a nitro group. A polar solvent (b.p. 101 ℃), it is an important starting material in organic synthesis. It is also used as a fuel for rockets and radio-controlled models. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a polar aprotic solvent and an explosive. It is a primary nitroalkane and a volatile organic compound.
IUPAC name: nitromethane
SMILES: C[N+](=O)[O-]
SELFIES: [C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/CH3NO2/c1-2(3)4/h1H3
Topological polar surface area: 45.8
XLogP: 0.1
The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 48:0.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=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@@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m1/s1
Topological polar surface area: 78.9
XLogP: 21.9
The molecule is tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a propionyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propanoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(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-]
SELFIES: [C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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-1][O-1]
InChI: InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 400.0
XLogP: -5.5
The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide, an acetate ester and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.
IUPAC name: [(3aS,4S,5R,6S,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate
SMILES: C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][C][C][/C][=C][\C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1
Topological polar surface area: 116.0
XLogP: 2.4
The molecule is a methyl-branched fatty acid that is cerotic acid substituted by a methyl group at position 24. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid.
IUPAC name: 24-methylhexacosanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H54O2/c1-3-26(2)24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27(28)29/h26H,3-25H2,1-2H3,(H,28,29)
Topological polar surface area: 37.3
XLogP: 12.8
The molecule is a member of pyrroles and a monocarboxylic acid amide. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a vascular endothelial growth factor receptor antagonist, an immunomodulator and a neuroprotective agent. It derives from a 3-methyleneoxindole.
IUPAC name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES: CCN(CC)CCN=C(O)c1c(C)[nH]c(/C=C2\C(O)=Nc3ccc(F)cc32)c1C
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][=C][Branch1][C][O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][/C][=C][\C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C][C]
InChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
Topological polar surface area: 77.2
XLogP: 2.6
The molecule is a tricarboxylic acid trianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homoisocitrate(2-).
IUPAC name: 1-hydroxybutane-1,2,4-tricarboxylate
SMILES: O=C([O-])CCC(C(=O)[O-])C(O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3
Topological polar surface area: 141.0
XLogP: 0.5
The molecule is a hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It contains an E-3810(1+).
IUPAC name: 6-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-N-methylnaphthalene-1-carboxamide;hydrochloride
SMILES: CN=C(O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12.Cl
SELFIES: [C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][Branch2][Ring1][P][O][C][=C][C][=N][C][=C][C][Branch1][O][O][C][C][Branch1][C][N][C][C][Ring1][Ring2][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][=Branch2].[Cl]
InChI: InChI=1S/C26H25N3O4.ClH/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26;/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30);1H
Topological polar surface area: 95.7
The molecule is an enoate ester obtained by formal condensation of the carboxy group of 3-methylacrylic acid with the phenolic hydroxy group of 2,4-dinitro-6-(octan-2-yl)phenol. It is a C-nitro compound and an enoate ester.
IUPAC name: (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
SMILES: C/C=C/C(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C][=C][Branch1][O][C][Branch1][C][C][C][C][C][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+
Topological polar surface area: 118.0
XLogP: 6.0
The molecule is a fourth-generation cephalosporin antibiotic having (1E)-3-[(2-amino-2-oxoethyl)(ethyl)methylazaniumyl]prop-1-en-1-yl and {(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(fluoromethoxy)imino]acetyl}amino side groups located at positions 3 and 7 respectively. It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.
IUPAC name: (6R,7R)-3-[(E)-3-[(2-amino-2-oxoethyl)-ethyl-methylazaniumyl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CC[N+](C)(C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](N=C(O)/C(=N\OCF)c3nc(=N)s[nH]3)[C@H]2SC1)CC(=N)O
SELFIES: [C][C][N+1][Branch1][C][C][Branch2][Branch1][Branch1][C][/C][=C][/C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][/C][=Branch1][Branch1][=N][\O][C][F][C][=N][C][=Branch1][C][=N][S][NH1][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring1][S][C][Ring2][Ring1][#Branch2][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/b5-4+,26-12-/t13-,18-,29?/m1/s1
Topological polar surface area: 260.0
XLogP: 0.8
The molecule is an organic heterobicyclic compound that consists of (5R)-4-thia-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of penems. It derives from a penam.
IUPAC name: (5R)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILES: O=C1C[C@H]2SC=CN12
SELFIES: [O][=C][C][C@H1][S][C][=C][N][Ring1][#Branch1][Ring1][Branch1]
InChI: InChI=1S/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1
Topological polar surface area: 45.6
XLogP: 0.0