introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B. The hexasodium salt is a histological dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It is a member of ureas, a member of naphthols, a naphthalenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a Sirius red F3B(6-).
IUPAC name: 4-hydroxy-7-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILES: O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
SELFIES: [O][=C][Branch2][=Branch1][N][N][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][O][N][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][O][N][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C45H32N10O21S6/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)
Topological polar surface area: 557.0
XLogP: 3.9
The molecule is a beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 14 tetrasaccharide) consisting of at the reducing end an N-acetyl-beta-D-glucosamine residue to which are linked (1->4) and (1->6) respectively a beta-D-glucose residue and a beta-D-galactosyl-(1->4)-beta-D-glucosyl disaccharide unit. It has a role as an antigen. It is a beta-D-glucoside, an azide and a tetrasaccharide derivative.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-(2-azidoethoxy)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OCCN=[N+]=[N-])O[C@H](CO[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][#Branch1][O][C][C][N][=N+1][=N-1][O][C@H1][Branch2][Ring2][O][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][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][Ring2][S][O]
InChI: InChI=1S/C28H48N4O21/c1-8(36)31-13-16(39)24(53-28-21(44)18(41)15(38)10(5-34)49-28)12(51-25(13)46-3-2-30-32-29)7-47-26-22(45)19(42)23(11(6-35)50-26)52-27-20(43)17(40)14(37)9(4-33)48-27/h9-28,33-35,37-45H,2-7H2,1H3,(H,31,36)/t9-,10-,11-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1
Topological polar surface area: 360.0
XLogP: -7.0
The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a primary alcohol, a secondary alcohol, a member of phenols and a furofuran.
IUPAC name: (1S,2S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(3-hydroxy-2-methoxyphenyl)propane-1,3-diol
SMILES: COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@@H](O)c3cccc(O)c3OC)c(OC)c2)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Branch2][C@@H1][O][C][C@@H1][C@H1][Ring1][Branch1][C][O][C@H1][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch2][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C32H38O12/c1-37-22-9-16(10-23(38-2)28(22)36)29-19-14-43-30(20(19)15-42-29)17-11-24(39-3)32(25(12-17)40-4)44-26(13-33)27(35)18-7-6-8-21(34)31(18)41-5/h6-12,19-20,26-27,29-30,33-36H,13-15H2,1-5H3/t19-,20-,26+,27+,29+,30+/m1/s1
Topological polar surface area: 155.0
XLogP: 2.4
The molecule is an organic cation obtained by protonation of the four amino groups of 6''-O-carbamoylkanamycin A. It is an organic cation and an ammonium ion derivative. It derives from a kanamycin A(4+). It is a conjugate acid of a 6''-O-carbamoylkanamycin A.
IUPAC name: [(1R,2S,3R,4R,5S)-5-azaniumyl-2-[(2S,3R,4S,5S,6R)-4-azaniumyl-6-(carbamoyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(azaniumylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]azanium
SMILES: N=C(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]([NH3+])C[C@H]2[NH3+])[C@H](O)[C@@H]([NH3+])[C@@H]1O
SELFIES: [N][=C][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][NH3+1][C][C@H1][Ring2][Ring1][Ring2][NH3+1][C@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
Topological polar surface area: 321.0
XLogP: -7.5
The molecule is a acid that is propane in which three carboxy groups are attached at the C-1 position. It is a conjugate acid of a 1,1,1-propanetricarboxylate.
IUPAC name: propane-1,1,1-tricarboxylic acid
SMILES: CCC(C(=O)O)(C(=O)O)C(=O)O
SELFIES: [C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O6/c1-2-6(3(7)8,4(9)10)5(11)12/h2H2,1H3,(H,7,8)(H,9,10)(H,11,12)
Topological polar surface area: 112.0
XLogP: 0.0
The molecule is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite.
IUPAC name: 2-methylphenol
SMILES: Cc1ccccc1O
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Topological polar surface area: 20.2
XLogP: 2.0
The molecule is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, an organic heteropentacyclic compound, a cyclic hemiketal and a polyphenol. It derives from a naphthalene-1,4-diol.
IUPAC name: (1S,13R,16S,20S)-5,8,13-trihydroxy-1,16-dimethyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10-pentaen-12-one
SMILES: C[C@@]12CCC[C@]3(C)c4cc5c(O)ccc(O)c5cc4C(=O)[C@](O)(OC1)[C@H]23
SELFIES: [C][C@@][C][C][C][C@][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][C][=Branch1][C][=O][C@][Branch1][C][O][Branch1][=Branch1][O][C][Ring2][Ring1][Branch2][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C21H22O5/c1-19-6-3-7-20(2)14-9-12-11(15(22)4-5-16(12)23)8-13(14)17(24)21(25,18(19)20)26-10-19/h4-5,8-9,18,22-23,25H,3,6-7,10H2,1-2H3/t18-,19-,20-,21+/m1/s1
Topological polar surface area: 87.0
XLogP: 3.7
The molecule is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 3, 7 and 13 with a vinyl group at position 2. It derives from a hydride of a tripyrrin.
IUPAC name: 3-[2-[[3-(2-carboxyethyl)-5-hydroxy-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(O)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][N][C][=C][NH1][C][=Branch2][Ring1][=Branch1][=C][C][NH1][C][Branch1][C][O][=C][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1][C][=N][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C25H27N3O6/c1-5-15-12(2)19(27-25(15)34)10-18-13(3)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)24(33)28-21/h5,10-11,26,28,33H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)
Topological polar surface area: 152.0
XLogP: 1.9
The molecule is a cationic sphingoid that is the conjugate acid of C17 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C17 sphingosine.
IUPAC name: [(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]azanium
SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/p+1/b14-13+/t16-,17+/m0/s1
Topological polar surface area: 68.1
XLogP: 4.7
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (8R)-8-hydroxynonanoic acid. It is a conjugate acid of an ascr#10(1-).
IUPAC name: (8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
SMILES: C[C@H](CCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C15H28O6/c1-10(7-5-3-4-6-8-14(18)19)20-15-13(17)9-12(16)11(2)21-15/h10-13,15-17H,3-9H2,1-2H3,(H,18,19)/t10-,11+,12-,13-,15-/m1/s1
Topological polar surface area: 96.2
XLogP: 1.5
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d40:1). It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]tricosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [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][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C40H79NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-22-20-21-24-27-30-33-37(2)3/h31,34,37-39,42-43H,4-30,32-33,35-36H2,1-3H3,(H,41,44)/b34-31+/t38-,39+/m0/s1
Topological polar surface area: 69.6
XLogP: 15.8
The molecule is a germacranolide isolated from Inula racemosa, Rudbeckia laciniata and Stevia polyphylla. It has a role as a plant metabolite. It derives from an 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate.
IUPAC name: (3aR,5E,9E,11aR)-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
SMILES: C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/C[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C@H1][Ring1][S][Ring1][N]
InChI: InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6+/t13-,14-/m1/s1
Topological polar surface area: 26.3
XLogP: 3.0
The molecule is a benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a hydroxamic acid, a secondary carboxamide and a tertiary amino compound.
IUPAC name: 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILES: CN(C)c1ccc(C(=O)NCCCCCCC(O)=NO)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][C][O][=N][O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)
Topological polar surface area: 81.7
XLogP: 1.7
The molecule is a member of mugineic acids. It derives from a mugineic acid. It is a conjugate acid of a 3-epi-3-hydroxy-2'-deoxymugineate.
IUPAC name: (2S,3S)-1-[(3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]propyl]-3-hydroxyazetidine-2-carboxylic acid
SMILES: O=C(O)[C@H](CCN1C[C@H](O)[C@H]1C(=O)O)NCC[C@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][P][C][C][N][C][C@H1][Branch1][C][O][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1
Topological polar surface area: 168.0
XLogP: -6.1
The molecule is an ergostanoid that is (22E)-ergosta-4,7,22-triene substituted by oxo groups at positions 3 and 6. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3-oxo-Delta(4) steroid, a 3-oxo Delta(7)-steroid, a 6-oxo steroid and an ergostanoid.
IUPAC name: (9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,27+,28+/m0/s1
Topological polar surface area: 34.1
XLogP: 6.5
The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3.
IUPAC name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-azaniumyl-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylazaniumyl)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
SMILES: CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=[NH2+])O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
SELFIES: [C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=NH2+1][O][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][Branch2][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring2][N][=C][C][=Branch2][Ring2][N][=C][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][C][C@][Branch1][C][C][Branch1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][#Branch1][#Branch2][O]
InChI: InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57-,65-,66-/m0/s1
Topological polar surface area: 540.0
XLogP: -2.0
The molecule is a sesquiterpenoid based on the caryophyllene ring system. Isolated from the fungal fermentation broth of Chrysosporium pilosum, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a primary alcohol, a secondary alcohol, an enone and a secondary alpha-hydroxy ketone.
IUPAC name: (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one
SMILES: C/C1=C/C(=O)[C@@H](O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][P]
InChI: InChI=1S/C15H24O3/c1-9-4-5-12-10(7-15(12,2)3)11(8-16)14(18)13(17)6-9/h6,10-12,14,16,18H,4-5,7-8H2,1-3H3/b9-6-/t10-,11-,12-,14-/m0/s1
Topological polar surface area: 57.5
XLogP: 2.6
The molecule is a streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring) It derives from a streptomycin.
IUPAC name: 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
SMILES: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](CO)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
SELFIES: [C][N][C@@H1][C@H1][Branch2][Branch1][=Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][C][=Branch1][C][=N][N][O][C@@H1][Branch1][Ring1][C][O][C@][Ring2][Ring1][=Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
Topological polar surface area: 357.0
XLogP: -8.5
The molecule is a benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2. It is a potent, orally bioavailable PARP inhibitor. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.
IUPAC name: 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide
SMILES: C[C@]1(c2nc3cccc(C(=N)O)c3[nH]2)CCCN1
SELFIES: [C][C@][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Ring1][=Branch2][NH1][Ring1][N][C][C][C][N][Ring1][P]
InChI: InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
Topological polar surface area: 83.8
XLogP: 0.5
The molecule is a sphingoid that is octadec-7-ene substituted by an amino group at position 2 and hydroxy groups at positions 1, 3 and 6 (the 2R,3R,6R,7Z stereoisomer). It is isolated from the marine sponge Haliclona. It has a role as a metabolite. It is a sphingoid and an amino alcohol.
IUPAC name: (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol
SMILES: CCCCCCCCCC/C=C\[C@H](O)CC[C@@H](O)[C@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][/C][=C][\C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h11-12,16-18,20-22H,2-10,13-15,19H2,1H3/b12-11-/t16-,17+,18+/m0/s1
Topological polar surface area: 86.7
XLogP: 3.8
The molecule is a very long-chain omega-3 fatty acid that is octacosanoic acid having six double bonds located at positions 10, 13, 16, 19, 22 and 25 (the 10Z,13Z,16Z,19Z,22Z,25Z-isomer). It is an omega-3 fatty acid and an octacosahexaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate.
IUPAC name: (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C28H44O2/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/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-27H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 9.2
The molecule is an organoarsonic acid anion. It is a conjugate base of a methylarsonic acid. It is a conjugate acid of a methylarsonate(2-).
IUPAC name: hydroxy(methyl)arsinate
SMILES: C[As](=O)([O-])O
SELFIES: [C][As][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1
Topological polar surface area: 60.4
The molecule is a juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-double bonds have been epoxidised. It has a role as an animal metabolite. It is a juvenile hormone, an epoxide and a fatty acid methyl ester. It derives from a methyl farnesoate.
IUPAC name: methyl (E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoate
SMILES: COC(=O)/C=C(\C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][C@@H1][O][C@@][Ring1][Ring1][Branch1][C][C][C][C][C@H1][O][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C16H26O4/c1-11(10-14(17)18-5)6-7-13-16(4,20-13)9-8-12-15(2,3)19-12/h10,12-13H,6-9H2,1-5H3/b11-10+/t12-,13+,16+/m1/s1
Topological polar surface area: 51.4
XLogP: 2.8