introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a pyrazolone that is pyazol-3-one which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at position 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a pyrazolone, a thioester and a primary amino compound.
IUPAC name: S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
SMILES: C=CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)C
SELFIES: [C][=C][C][S][C][=Branch1][C][=O][N][C][Branch1][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=C][C][Branch1][C][C][C]
InChI: InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3
Topological polar surface area: 91.9
XLogP: 3.8
The molecule is a phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group. It has a role as a marine metabolite. It is an ammonium betaine, a member of phosphocholines and a phosphosphingolipid. It derives from a sphinganine.
IUPAC name: [(2S,3R)-2-amino-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C23H51N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h22-23,26H,5-21,24H2,1-4H3/t22-,23+/m0/s1
Topological polar surface area: 105.0
XLogP: 5.2
The molecule is a nitrile that is the N-cyanomethyl derivative of glycine. It is a glycine derivative and an aliphatic nitrile. It is a conjugate acid of a N-(cyanomethyl)glycinate.
IUPAC name: 2-(cyanomethylamino)acetic acid
SMILES: N#CCNCC(=O)O
SELFIES: [N][#C][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6N2O2/c5-1-2-6-3-4(7)8/h6H,2-3H2,(H,7,8)
Topological polar surface area: 73.1
XLogP: -3.1
The molecule is an ammonium ion resulting from the protonation of the pyrrolidine nitrogen of tripoloidine. It is the major species at pH 7.3. It has a role as a H1-receptor antagonist. It is a conjugate acid of a triprolidine.
IUPAC name: 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ium-1-ylprop-1-enyl]pyridine
SMILES: Cc1ccc(/C(=C\CN2CCCC2)c2cccc[nH+]2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/p+1/b18-11+
Topological polar surface area: 17.3
XLogP: 3.9
The molecule is a 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid.
IUPAC name: 2-hydroxy-2-(3-hydroxyphenyl)acetic acid
SMILES: O=C(O)C(O)c1cccc(O)c1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
Topological polar surface area: 77.8
XLogP: -0.1
The molecule is conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3. It is a conjugate base of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.
IUPAC name: 4,8-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pyrimido[4,5-b]quinolin-2-olate
SMILES: O=c1ccc2cc3c([O-])nc(O)nc3n(C[C@H](O)[C@H](O)[C@H](O)CO)c-2c1
SELFIES: [O][=C][C][=C][C][=C][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/p-1/t11-,12+,13-/m0/s1
Topological polar surface area: 166.0
XLogP: -2.0
The molecule is an L-phenylalanine derivative that is the ester obtained by formal condensation of the carboxy group of L-phenylalanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-phenylalanine 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)-2-amino-3-phenylpropanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)Cc2ccccc2)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C19H23N6O8P/c20-11(6-10-4-2-1-3-5-10)19(27)33-15-12(7-31-34(28,29)30)32-18(14(15)26)25-9-24-13-16(21)22-8-23-17(13)25/h1-5,8-9,11-12,14-15,18,26H,6-7,20H2,(H2,21,22,23)(H2,28,29,30)/t11-,12+,14+,15+,18+/m0/s1
Topological polar surface area: 218.0
XLogP: -4.1
The molecule is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a tricarboxylic acid and a member of benzoic acids. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(1-).
IUPAC name: benzene-1,3,5-tricarboxylic acid
SMILES: O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N]
InChI: InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
Topological polar surface area: 112.0
XLogP: 0.5
The molecule is a trivalent inorganic anion obtained by removal of all three protons from cyclotriphosphoric acid.; major species at pH 7.3. It is a triphosphate ion and a trivalent inorganic anion. It is a conjugate base of a cyclotriphosphoric acid.
IUPAC name: 2,4,6-trioxido-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
SMILES: O=P1([O-])OP(=O)([O-])OP(=O)([O-])O1
SELFIES: [O][=P][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][Ring1][O]
InChI: InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3
Topological polar surface area: 148.0
XLogP: -3.5
The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide N-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.
IUPAC name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate
SMILES: O=C([O-])[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]2COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][O][C@@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][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][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32N2O27S4/c21-1-3-7(22)8(23)6(20-49(32,33)34)17(43-3)45-12-10(25)13(47-51(38,39)40)18(46-14(12)15(26)27)44-11-4(2-41-50(35,36)37)42-16(28)5(9(11)24)19-48(29,30)31/h3-14,16-25,28H,1-2H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-5/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1
Topological polar surface area: 513.0
XLogP: -8.5
The molecule is a member of the class of purines that is carrying 9-cyclopentyl-9H-purine-2,8-diamine in which the amino groups at positions 2 and 8 are carrying 4-methoxyphenyl and 2-fluorophenyl substituents respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of purines, a member of cyclopentanes, a monomethoxybenzene, a member of monofluorobenzenes, a substituted aniline and a secondary amino compound.
IUPAC name: 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
SMILES: COc1ccc(Nc2ncc3[nH]c(=Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=N][C][=C][NH1][C][=Branch1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)
Topological polar surface area: 76.9
XLogP: 5.0
The molecule is an azaspiro compound that is 1-azaspiro[5.5]undecane substituted by a hydroxy group at position 8, a but-1-en-3-yn-1-yl group at position 7 and a pent-3-en-1-yn-5-yl group at position 2 (the 2S,6R,7S,8S stereoisomer). It has a role as a metabolite. It is an azaspiro compound, a secondary alcohol and a terminal acetylenic compound.
IUPAC name: (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol
SMILES: C#C/C=C/C[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C/C#C)N1
SELFIES: [C][#C][/C][=C][/C][C@@H1][C][C][C][C@][Branch1][#C][C][C][C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][/C][=C][/C][#C][N][Ring1][S]
InChI: InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+/t16-,17-,18+,19-/m1/s1
Topological polar surface area: 32.299
XLogP: 3.1
The molecule is a stilbenoid that is the 5-O-methyl ether derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has a role as a metabolite. It is a stilbenoid, a member of resorcinols, an organic heterotricyclic compound and a cyclic ether. It derives from a vedelianin.
IUPAC name: (2S,3R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol
SMILES: COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][/C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][O][C@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][O][C][Ring1][#C]
InChI: InChI=1S/C30H38O6/c1-17(2)7-10-21-22(31)12-19(13-23(21)32)9-8-18-11-20-15-26-29(3,4)28(34)24(33)16-30(26,5)36-27(20)25(14-18)35-6/h7-9,11-14,24,26,28,31-34H,10,15-16H2,1-6H3/b9-8+/t24-,26-,28-,30-/m1/s1
Topological polar surface area: 99.4
XLogP: 6.0
The molecule is a serine derivative that is serine substituted at the oxygen atom by a phosphono group. It has a role as a human metabolite. It is a non-proteinogenic alpha-amino acid, a serine derivative and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonatooxyserine(2-).
IUPAC name: 2-amino-3-phosphonooxypropanoic acid
SMILES: NC(COP(=O)(O)O)C(=O)O
SELFIES: [N][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
Topological polar surface area: 130.0
XLogP: -5.1
The molecule is a sphingomyelin d18:1 in which the N-acyl group is specified as docosanoyl It has a role as a mouse metabolite. It is a sphingomyelin 40:1 and a sphingomyelin d18:1. It derives from a docosanoic acid.
IUPAC name: [(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m0/s1
Topological polar surface area: 108.0
XLogP: 15.5
The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.
IUPAC name: [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhept-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILES: CC[C@H](O)[C@H](C)/C=C/C[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCCCCCCCC(O)=Nc2c(O)nc3cssc2-3)[C@H](O)[C@@H]1O
SELFIES: [C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][/C][=C][/C][C@H1][C][O][C@@H1][Branch2][Ring2][#Branch2][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][=C][S][S][C][=Ring1][=Branch2][Ring1][Branch1][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C31H46N2O9S2/c1-4-22(34)18(2)11-10-12-20-16-42-29(28(39)27(20)38)26(37)19(3)15-24(36)41-14-9-7-5-6-8-13-23(35)33-25-30-21(17-43-44-30)32-31(25)40/h10-11,15,17-18,20,22,26-29,34,37-39H,4-9,12-14,16H2,1-3H3,(H,32,40)(H,33,35)/b11-10+,19-15+/t18-,20+,22+,26-,27-,28-,29+/m1/s1
Topological polar surface area: 225.0
XLogP: 2.5
The molecule is a member of the class of morpholines that is 2,5-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.
IUPAC name: 4-dodecyl-2,5-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1CC(C)OCC1C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C]
InChI: InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-18(3)20-16-17(19)2/h17-18H,4-16H2,1-3H3
Topological polar surface area: 12.5
XLogP: 6.3
The molecule is an organic iodide salt and a member of benzothiazoles. It has a role as a fluorochrome and an anthelminthic drug. It contains a dithiazanine.
IUPAC name: (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole;iodide
SMILES: CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
SELFIES: [C][C][N][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2].[I-1]
InChI: InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
Topological polar surface area: 60.7
The molecule is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.
IUPAC name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]3O)[C@H](O)[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][Branch1][S][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][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/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+/t37-,38+,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50+,51-,52+,53+,54-/m0/s1
Topological polar surface area: 307.0
XLogP: 8.1
The molecule is a penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a carbenicillin(2-).
IUPAC name: (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1
Topological polar surface area: 149.0
XLogP: 1.1
The molecule is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4S,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3S,6R)-6-hydroxy-3-isopropenylheptanoic acid.
IUPAC name: (3S,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate
SMILES: C=C(C)[C@@H](CC[C@@H](C)O)CC(=O)[O-]
SELFIES: [C][=C][Branch1][C][C][C@@H1][Branch1][Branch2][C][C][C@@H1][Branch1][C][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9+/m1/s1
Topological polar surface area: 60.4
XLogP: 2.4
The molecule is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide.
IUPAC name: [(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
SMILES: C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)CC)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Ring1][=Branch1][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][C]
InChI: InChI=1S/C24H36O9/c1-8-12(4)22(28)31-18-16-14(6)23(29)32-19(16)20(33-21(27)11(2)3)24(7,30)10-15(25)9-13(5)17(18)26/h11-13,15-16,18-20,25,30H,6,8-10H2,1-5,7H3/t12?,13-,15-,16-,18-,19+,20-,24-/m0/s1
Topological polar surface area: 136.0
XLogP: 2.7
The molecule is a trisaccharide consisting of an alpha-D-glucopyranose and two alpha-D-galactopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds.
IUPAC name: (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol
SMILES: OC[C@H]1O[C@H](O)[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](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch2][Ring1][=Branch1][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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-8(22)12(26)15(16(29)31-4)34-18-14(28)11(25)9(23)6(33-18)3-30-17-13(27)10(24)7(21)5(2-20)32-17/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a tripeptide composed of L-glutamic acid, L-isoleucine and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-serine.
IUPAC name: (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N)CCC(=O)O)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H25N3O7/c1-3-7(2)11(13(22)16-9(6-18)14(23)24)17-12(21)8(15)4-5-10(19)20/h7-9,11,18H,3-6,15H2,1-2H3,(H,16,22)(H,17,21)(H,19,20)(H,23,24)/t7-,8-,9-,11-/m0/s1
Topological polar surface area: 179.0
XLogP: -4.5
The molecule is an androstanoid that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 2, 16 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has a role as a metabolite and an antineoplastic agent. It is a 15-oxo steroid, a 7-oxo steroid, an androstanoid and a chlorinated steroid.
IUPAC name: (1S,2S,10S,13S,14R)-1,2,16-trichloro-10-(chloromethyl)-13-methyl-2,11,12,14-tetrahydro-1H-cyclopenta[a]phenanthrene-7,15-dione
SMILES: C[C@@]12C=C(Cl)C(=O)[C@H]1C1=C(CC2)[C@]2(CCl)C(=CC1=O)C=C[C@H](Cl)[C@H]2Cl
SELFIES: [C][C@@][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][=C][Branch1][Branch1][C][C][Ring1][O][C@][Branch1][Ring1][C][Cl][C][=Branch1][=Branch1][=C][C][Ring1][#Branch2][=O][C][=C][C@H1][Branch1][C][Cl][C@H1][Ring1][N][Cl]
InChI: InChI=1S/C19H16Cl4O2/c1-18-5-4-10-14(15(18)16(25)12(22)7-18)13(24)6-9-2-3-11(21)17(23)19(9,10)8-20/h2-3,6-7,11,15,17H,4-5,8H2,1H3/t11-,15+,17+,18+,19-/m0/s1
Topological polar surface area: 34.1
XLogP: 4.3
The molecule is a hexatriacontatetraenoate that is the conjugate base of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid.
IUPAC name: (21Z,24Z,27Z,30Z)-hexatriaconta-21,24,27,30-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)[O-]
SELFIES: [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][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C36H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-35H2,1H3,(H,37,38)/p-1/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 15.6