introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has been isolated from the whole plant of Ophioglossum pedunculosum and exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a beta-D-glucoside, a disaccharide derivative, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-3-(hydroxymethyl)chromen-4-one
SMILES: CC(C)=CCc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2CO)cc(O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][=Branch1][Ring1][C][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][C][=Ring2][Ring2][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][N][O]
InChI: InChI=1S/C33H40O17/c1-12(2)3-4-13-5-14(6-18(38)23(13)39)30-16(9-34)24(40)22-17(37)7-15(8-19(22)47-30)46-33-31(28(44)26(42)21(11-36)49-33)50-32-29(45)27(43)25(41)20(10-35)48-32/h3,5-8,20-21,25-29,31-39,41-45H,4,9-11H2,1-2H3/t20-,21-,25-,26-,27+,28+,29-,31-,32+,33-/m1/s1
Topological polar surface area: 286.0
XLogP: 0.0
The molecule is a ribonucleotide that is the 5'-monophosphate derivative of wybutosine. It is a ribonucleotide, a methyl ester, a carbamate ester and an organic heterotricyclic compound. It derives from a guanosine 5'-monophosphate.
IUPAC name: methyl (2S)-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate
SMILES: COC(=O)[C@H](CCc1c(C)nc2n(C)c3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n12)N=C(O)OC
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch2][Branch1][#Branch2][C][C][C][=C][Branch1][C][C][N][=C][N][Branch1][C][C][C][=C][Branch2][Ring1][=N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Branch1][C][=O][N][Ring2][Ring1][N][Ring2][Ring1][Branch2][N][=C][Branch1][C][O][O][C]
InChI: InChI=1S/C21H29N6O12P/c1-9-11(6-5-10(19(31)36-3)24-21(32)37-4)27-17(30)13-16(25(2)20(27)23-9)26(8-22-13)18-15(29)14(28)12(39-18)7-38-40(33,34)35/h8,10,12,14-15,18,28-29H,5-7H2,1-4H3,(H,24,32)(H2,33,34,35)/t10-,12+,14+,15+,18+/m0/s1
Topological polar surface area: 237.0
XLogP: -2.1
The molecule is a glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The number of repeated glucose subunits (n) is usually in the range of 300 to 3000, but can be many thousands. One of the two components of starch (the other, 70-80%, being amylopectin). Cf. linear maltodextrin, in which the chain length is typically between 3 and 17 glucose units. It has a role as a plant metabolite, an Escherichia coli metabolite and a mouse metabolite.
IUPAC name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#30 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#30 and a (3R,16R)-3,16-dihydroxymargaric acid. It is a conjugate acid of a bhas#30(1-).
IUPAC name: (3R,16R)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptadecanoic acid
SMILES: C[C@H](CCCCCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][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/C23H44O7/c1-17(29-23-21(26)16-20(25)18(2)30-23)13-11-9-7-5-3-4-6-8-10-12-14-19(24)15-22(27)28/h17-21,23-26H,3-16H2,1-2H3,(H,27,28)/t17-,18+,19-,20-,21-,23-/m1/s1
Topological polar surface area: 116.0
XLogP: 4.5
The molecule is a diamine and an aldehyde. It has a role as a metabolite and an antifouling biocide. It derives from a hydride of a 1,3,5-triazine.
IUPAC name: 3-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propanal
SMILES: CSc1nc(=NCCC=O)nc(NC(C)(C)C)[nH]1
SELFIES: [C][S][C][=N][C][=Branch1][=Branch1][=N][C][C][C][=O][N][=C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][NH1][Ring1][S]
InChI: InChI=1S/C11H19N5OS/c1-11(2,3)16-9-13-8(12-6-5-7-17)14-10(15-9)18-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
Topological polar surface area: 105.0
XLogP: 3.4
The molecule is a quinoxaline derivative, a secondary amine and a member of imidazoles. It has a role as an adrenergic agonist, an antihypertensive agent and an alpha-adrenergic agonist.
IUPAC name: 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine
SMILES: Brc1c(NC2=NCCN2)ccc2nccnc12
SELFIES: [Br][C][=C][Branch1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=N][C][=C][N][=C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
Topological polar surface area: 62.2
XLogP: 0.6
The molecule is a methanesulfonate (mesylate) salt that is the monomesylate salt of imatinib. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an antineoplastic agent, an apoptosis inducer, a tyrosine kinase inhibitor and an anticoronaviral agent. It contains an imatinib.
IUPAC name: methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILES: CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N]
InChI: InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)
Topological polar surface area: 149.0
The molecule is a flavonoid oxoanion that is the conjugate base of vitexin 2''-O-beta-L-rhamnoside obtained by deprotonation of the OH group at position 7 on the chromene. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a vitexin 2''-O-beta-L-rhamnoside.
IUPAC name: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-olate
SMILES: C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc([O-])cc4)oc23)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Branch1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-1/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1
Topological polar surface area: 239.0
XLogP: -0.2
The molecule is a homodetic cyclic peptide composed of glycyl, L-phenylalanyl, L-tyrosyl, L-prolyl and L-phenylalanyl residues joined sequentially to give a 15-membered macrocycle. Isolated from Dianthus superbus var longicalycinus, it exhibits anti-cancer activity. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
IUPAC name: (3S,6S,12S,15S)-6,12-dibenzyl-3-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILES: O=C1[C@H](Cc2ccc(O)cc2)N=C(O)[C@H](Cc2ccccc2)N=C(O)CN=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H]2CCCN12
SELFIES: [O][=C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][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][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring2][Ring2][N][Ring1][Branch1]
InChI: InChI=1S/C34H37N5O6/c40-25-15-13-24(14-16-25)20-28-34(45)39-17-7-12-29(39)33(44)37-26(18-22-8-3-1-4-9-22)31(42)35-21-30(41)36-27(32(43)38-28)19-23-10-5-2-6-11-23/h1-6,8-11,13-16,26-29,40H,7,12,17-21H2,(H,35,42)(H,36,41)(H,37,44)(H,38,43)/t26-,27-,28-,29-/m0/s1
Topological polar surface area: 157.0
XLogP: 3.0
The molecule is a ceramide that consists of 1-deoxy-4-hydroxysphinganine in which one of the hydrogens of the amino group is substituted by a fatty acyl group. It is a ceramide and a member of phytoceramides.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxyoctadecan-2-yl]formamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](C)N=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][O][C@H1][Branch1][C][C][N][=C][O]
InChI: InChI=1S/C19H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)19(23)17(2)20-16-21/h16-19,22-23H,3-15H2,1-2H3,(H,20,21)/t17-,18+,19-/m0/s1
Topological polar surface area: 69.6
XLogP: 6.0
The molecule is a pyridinium ion, an arenesulfonate oxoanion, a pyrrolidinone and a member of 1,3-oxazoles. It has a role as a fluorochrome.
IUPAC name: 5-[2-[1-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]-2-methoxybenzenesulfonate
SMILES: COc1ccc(C2=[O+]C(=C3C=CN(Cc4cccc(C(=O)ON5C(=O)CCC5=O)c4)C=C3)N=C2)cc1S(=O)(=O)[O-]
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][=O+1][C][=Branch2][Ring2][Branch2][=C][C][=C][N][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch1][N][=C][Ring2][Ring1][N][C][=C][Ring2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C27H21N3O9S/c1-37-21-6-5-19(14-23(21)40(34,35)36)22-15-28-26(38-22)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)39-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16H2,1H3
Topological polar surface area: 168.0
XLogP: 1.9
The molecule is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dimethyldithiocarbamic acid. The major species at pH 7.3. It is a conjugate base of a dimethyldithiocarbamic acid.
IUPAC name: N,N-dimethylcarbamodithioate
SMILES: CN(C)C(=S)[S-]
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=S][S-1]
InChI: InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)/p-1
Topological polar surface area: 36.3
XLogP: 0.9
The molecule is the (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields. It is a 3-hydroxyoctanoic acid and a (3R)-3-hydroxy fatty acid. It is an enantiomer of a (S)-3-hydroxyoctanoic acid.
IUPAC name: (3R)-3-hydroxyoctanoic acid
SMILES: CCCCC[C@@H](O)CC(=O)O
SELFIES: [C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1
Topological polar surface area: 57.5
XLogP: 1.4
The molecule is a guanidinium ion resulting from the protonation of the imino nitrogen of 1-dodecylguanidine. The major species at pH 7.3. It is a conjugate acid of a 1-dodecylguanidine.
IUPAC name: diaminomethylidene(dodecyl)azanium
SMILES: CCCCCCCCCCCCNC(N)=[NH2+]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][N][C][Branch1][C][N][=NH2+1]
InChI: InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16)/p+1
Topological polar surface area: 66.0
XLogP: 4.3
The molecule is a member of the class of bleomycins that is used in sclerotherapy for cervicofacial lymphatic malformations. It has a role as an antineoplastic agent, an apoptosis inducer and a bacterial metabolite.
IUPAC name: [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[4-[4-[3-(4-aminobutylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
SMILES: Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCNCCCCN)cs3)cs2)[C@@H](C)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](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N
SELFIES: [C][C][=C][Branch2][#Branch2][=Branch2][C][Branch1][C][O][=N][C@H1][Branch2][=Branch1][=Branch2][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][#Branch2][C][Branch1][C][O][=N][C][C][C][=N][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][Branch1][C][O][=N][C][C][C][N][C][C][C][C][N][=C][S][Ring1][P][=C][S][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C@@H1][Branch2][Ring2][=N][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][#Branch1][O][C][=Branch1][C][=N][O][C@@H1][Ring1][=N][O][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch2][Ring1][Branch1][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][C][C@H1][Branch1][C][N][C][=Branch1][C][=N][O][NH1][C][Ring2][#Branch1][P][=N]
InChI: InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)/t23-,24+,25+,26-,27-,31-,32+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,55+,56-/m0/s1
Topological polar surface area: 722.0
XLogP: -8.8
The molecule is the ester formed between N-hydroxysuccinimide and (4-hydroxy-3-nitrophenyl)acetic acid. It has a role as a hapten. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-nitrophenyl)acetic acid.
IUPAC name: (2,5-dioxopyrrolidin-1-yl) 2-(4-hydroxy-3-nitrophenyl)acetate
SMILES: O=C(Cc1ccc(O)c([N+](=O)[O-])c1)ON1C(=O)CCC1=O
SELFIES: [O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C12H10N2O7/c15-9-2-1-7(5-8(9)14(19)20)6-12(18)21-13-10(16)3-4-11(13)17/h1-2,5,15H,3-4,6H2
Topological polar surface area: 130.0
XLogP: 0.8
The molecule is a member of the class of pyridines that is pyridine which is substituted by a pyridin-2-yldisulfanediyl group at position 2. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has a role as an oxidising agent. It is an organic disulfide and a member of pyridines.
IUPAC name: 2-(pyridin-2-yldisulfanyl)pyridine
SMILES: c1ccc(SSc2ccccn2)nc1
SELFIES: [C][=C][C][=C][Branch1][O][S][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][=C]
InChI: InChI=1S/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H
Topological polar surface area: 76.4
XLogP: 2.6
The molecule is a polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a beta-hydroxy ketone, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
IUPAC name: 2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
SMILES: CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O
SELFIES: [C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][Branch2][Ring1][=C][C][C][=C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=N][O][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h25-29H,6-8H2,1-5H3
Topological polar surface area: 152.0
XLogP: 3.0
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (-)-bornyl diphosphate; major species at pH 7.3. It is a conjugate base of a (-)-bornyl diphosphate.
IUPAC name: [oxido-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl] phosphate
SMILES: CC1(C)[C@H]2CC[C@]1(C)[C@H](OP(=O)([O-])OP(=O)([O-])[O-])C2
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Ring1][S]
InChI: InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7-,8+,10+/m0/s1
Topological polar surface area: 122.0
XLogP: 0.3
The molecule is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has S configuration, whilst that adjacent to the nitrogen has R configuration. It is an enantiomer of a (2R,5S)-4-dodecyl-2,5-dimethylmorpholine.
IUPAC name: (2S,5R)-4-dodecyl-2,5-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1C[C@H](C)OC[C@H]1C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][N][C][C@H1][Branch1][C][C][O][C][C@H1][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/t17-,18+/m1/s1
Topological polar surface area: 12.5
XLogP: 6.3
The molecule is a 1,3-diglyceride in which both acyl groups are specified as linoleoyl. It is a 1,3-diglyceride and a dilinoleoylglycerol. It derives from a linoleic acid.
IUPAC name: [2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
Topological polar surface area: 72.8
XLogP: 13.0
The molecule is a diterpene alkaloid isolated from the roots of Delphinium denudatum that exhibits antifungal activity. It has a role as an antifungal agent. It is a delta-lactone, an ether, an acetate ester, a bridged compound, a tertiary amine and a diterpene alkaloid.
IUPAC name: [(2R,3S,6R,9R,10S,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate
SMILES: CCN1C[C@]2(C)CC[C@H](OC)C34C1[C@H](C[C@@H]32)[C@]1(OC(C)=O)CC[C@@H]2C[C@@H]4[C@@H]1C(=O)O2
SELFIES: [C][C][N][C][C@][Branch1][C][C][C][C][C@H1][Branch1][Ring1][O][C][C][C][Ring1][O][C@H1][Branch1][#Branch1][C][C@@H1][Ring1][Branch1][Ring1][N][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@@H1][C][C@@H1][Ring1][#C][C@@H1][Ring1][O][C][=Branch1][C][=O][O][Ring1][#Branch1]
InChI: InChI=1S/C24H35NO5/c1-5-25-12-22(3)8-7-18(28-4)24-15-10-14-6-9-23(30-13(2)26,19(15)21(27)29-14)16(20(24)25)11-17(22)24/h14-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19-,20?,22+,23-,24?/m1/s1
Topological polar surface area: 65.099
XLogP: 2.6
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(alpha)-methyl-L-histidine. It is a tautomer of a N(alpha)-methyl-L-histidine.
IUPAC name: (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate
SMILES: CN[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Topological polar surface area: 85.4
XLogP: -2.1
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic acid. It derives from a coenzyme A and a deoxycholic acid. It is a conjugate acid of a deoxycholoyl-CoA(4-).
IUPAC name: S-[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]ethyl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate
SMILES: C[C@H](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)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 429.0
XLogP: -0.5