introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a menaquinol having a side chain composed of nine isoprenoid units. It has a role as an electron donor.
IUPAC name: 2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
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/Cc1c(C)c(O)c2ccccc2c1O
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][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][N][O]
InChI: InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40,57-58H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+
Topological polar surface area: 40.5
XLogP: 19.6
The molecule is a member of the class of tetrazoles that is 1-methyl-4-phenyltetrazole in which the phenyl group has been substituted at positions 2 and 3 by [1-(p-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl and methyl groups, respectively. A quinone outside inhibitor, it is a fungicide that can be used to control a broad range of diseases, including Septoria leaf blotch in wheat. It has a role as an antifungal agrochemical and a quinone outside inhibitor. It is a member of tetrazoles, a pyrazole pesticide and a member of monochlorobenzenes.
IUPAC name: 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILES: Cc1cccc(-n2nnn(C)c2=O)c1COc1ccn(-c2ccc(Cl)cc2)n1
SELFIES: [C][C][=C][C][=C][C][Branch1][N][N][N][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][N]
InChI: InChI=1S/C19H17ClN6O2/c1-13-4-3-5-17(26-19(27)24(2)22-23-26)16(13)12-28-18-10-11-25(21-18)15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3
Topological polar surface area: 75.3
XLogP: 4.6
The molecule is a cationic C1 cyanine dye having 3-methylbenzothiazolium-2-yl and 1-methylquinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.
IUPAC name: (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILES: CN1C=CC(=Cc2sc3ccccc3[n+]2C)c2ccccc21
SELFIES: [C][N][C][=C][C][=Branch1][S][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1
Topological polar surface area: 32.4
XLogP: 4.8
The molecule is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a dimethylamino group. It is a tertiary amino compound and a beta-amino acid. It derives from a N-methyl-beta-alanine.
IUPAC name: 3-(dimethylamino)propanoic acid
SMILES: CN(C)CCC(=O)O
SELFIES: [C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
Topological polar surface area: 40.5
XLogP: -2.5
The molecule is an optically active form of lysinate having D-configuration. It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate base of a D-lysine. It is an enantiomer of a L-lysinate.
IUPAC name: (2R)-2,6-diaminohexanoate
SMILES: NCCCC[C@@H](N)C(=O)[O-]
SELFIES: [N][C][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m1/s1
Topological polar surface area: 92.2
XLogP: -2.4
The molecule is a 3beta-sterol having a 5alpha-ergostane skeleton with double bonds at C-6, C-9(11), C-22 and C-25 and a peroxy group between positions 5 and 8. An antineoplastic agent isolated from Okinawan sponge of the genus Axinyssa. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, an organic heterotetracyclic compound, a secondary alcohol and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane.
IUPAC name: (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5S)-5,6-dimethylhepta-3,6-dien-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
SMILES: C=C(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3
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@][Ring1][Branch1][Branch1][C][C][C][C][=C][C@][Ring1][#Branch1][C][=C][C@][Branch1][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][O][Ring1][#Branch1][C][O][O][Ring1][=N]
InChI: InChI=1S/C28H40O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,19-23,29H,1,9-11,13-14,17H2,2-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27+,28-/m0/s1
Topological polar surface area: 38.7
XLogP: 6.2
The molecule is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 1:1 ratio. It has a role as an antihypertensive agent. It contains a guanethidine.
IUPAC name: 2-[2-(azocan-1-yl)ethyl]guanidine;hydron;sulfate
SMILES: N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)
Topological polar surface area: 156.0
The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid.
IUPAC name: 4-carboxy-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-hydroxyphenolate
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/Cc1cc(C(=O)O)cc([O-])c1O
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][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O-1][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+
Topological polar surface area: 80.6
XLogP: 14.5
The molecule is an organic bromide salt of butylscopolamine. It is an antispasmodic drug which can relieve painful stomach cramps (including those linked with irritable bowel syndrome), bladder and menstrual cramps. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a butylscopolamine.
IUPAC name: [(1S,2S,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide
SMILES: CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
SELFIES: [C][C][C][C][N+1][Branch1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2].[Br-1]
InChI: InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16-,17-,18+,19-,20+,22?;/m1./s1
Topological polar surface area: 59.1
The molecule is the dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis. It has a role as a gastrointestinal drug, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a balsalazide(2-). It derives from a balsalazide.
IUPAC name: disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate
SMILES: O.O.O=C([O-])CCNC(=O)c1ccc(N=Nc2ccc([O-])c(C(=O)O)c2)cc1.[Na+].[Na+]
SELFIES: [O].[O].[O][=C][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C].[Na+1].[Na+1]
InChI: InChI=1S/C17H15N3O6.2Na.2H2O/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;;2*1H2/q;2*+1;;/p-2
Topological polar surface area: 156.0
The molecule is the R-enantiomer of serine. It has a role as a NMDA receptor agonist, a human metabolite and an Escherichia coli metabolite. It is a D-alpha-amino acid and a serine. It is a conjugate base of a D-serinium. It is a conjugate acid of a D-serinate. It is an enantiomer of a L-serine. It is a tautomer of a D-serine zwitterion.
IUPAC name: (2R)-2-amino-3-hydroxypropanoic acid
SMILES: N[C@H](CO)C(=O)O
SELFIES: [N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1
Topological polar surface area: 83.6
XLogP: -3.1
The molecule is a sphingomyelin 38:1 obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.
IUPAC name: [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxy-14-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCC(C)CC
SELFIES: [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][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][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C43H87N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(47)44-41(39-51-52(48,49)50-38-37-45(4,5)6)42(46)35-32-29-26-24-23-25-28-31-34-40(3)8-2/h32,35,40-42,46H,7-31,33-34,36-39H2,1-6H3,(H-,44,47,48,49)/b35-32+/t40?,41-,42+/m0/s1
Topological polar surface area: 108.0
XLogP: 14.2
The molecule is a beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13. It derives from a docosanoic acid. It is a conjugate acid of a 13-(beta-D-glucosyloxy)docosanoate.
IUPAC name: 13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoic acid
SMILES: CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][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]
InChI: InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1
Topological polar surface area: 137.0
XLogP: 6.9
The molecule is a Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It derives from a glutathione. It is a conjugate acid of a S-sulfanylglutathionate(1-).
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(disulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CSS)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring2][C][S][S][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Topological polar surface area: 185.0
XLogP: -4.1
The molecule is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(3-). It is a conjugate acid of a pentetate(5-).
IUPAC name: 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
SMILES: O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-4
Topological polar surface area: 208.0
XLogP: -5.9
The molecule is a single-stranded DNA oligonucleotide comprised of three deoxycytidine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-T-T-T-C.
IUPAC name: [(2R,3S,5R)-5-(4-amino-2-oxopyridin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyridin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyridin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)cc4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)cc4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)cc4=O)O[C@@H]3CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][=N][Ring1][C@H1][C][C@H1][Branch2][Branch2][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=O][C][C@@H1][Ring1][=N][O][C@@H1][Branch2][Branch1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][=N][N][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=O][O][C@@H1][Ring1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][=N][N][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=O][O][C@@H1][Ring1][=N][C][O][O][Ring2][Branch2][=Branch2][C][=Branch1][C][=O][N][=C][Ring2][Branch2][S][O]
InChI: InChI=1S/C60H79N12O37P5/c1-28-19-70(58(81)64-55(28)78)52-16-37(107-110(84,85)94-23-41-34(74)13-49(100-41)67-7-4-31(61)10-46(67)75)43(102-52)25-97-113(90,91)109-39-18-54(72-21-30(3)57(80)66-60(72)83)104-45(39)27-98-114(92,93)108-38-17-53(71-20-29(2)56(79)65-59(71)82)103-44(38)26-96-112(88,89)106-36-15-51(69-9-6-33(63)12-48(69)77)101-42(36)24-95-111(86,87)105-35-14-50(99-40(35)22-73)68-8-5-32(62)11-47(68)76/h4-12,19-21,34-45,49-54,73-74H,13-18,22-27,61-63H2,1-3H3,(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,64,78,81)(H,65,79,82)(H,66,80,83)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,49+,50+,51+,52+,53+,54+/m0/s1
Topological polar surface area: 662.0
XLogP: -10.0
The molecule is a bromophenol containing only hydroxy and bromo substituents that are para to one another. It has a role as a mouse metabolite, a persistent organic pollutant, a human xenobiotic metabolite, a rat metabolite, a human urinary metabolite and a marine metabolite.
IUPAC name: 4-bromophenol
SMILES: Oc1ccc(Br)cc1
SELFIES: [O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
Topological polar surface area: 20.2
XLogP: 2.6
The molecule is a indolocarbazole alkaloid that is 4'-N-demethyl staurosporine substituted by hydroxy groups at positions 8 and 9 and an xo group at position 7. Isolated from Cystodytes solitus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a member of phenols. It derives from a staurosporine.
IUPAC name: (2S,3R,4R,6R)-4-amino-22,23-dihydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaene-16,18-dione
SMILES: CO[C@@H]1[C@H](N)C[C@H]2O[C@]1(C)n1c3ccc(O)c(O)c3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4=O
SELFIES: [C][O][C@@H1][C@H1][Branch1][C][N][C][C@H1][O][C@][Ring1][#Branch1][Branch1][C][C][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][=Branch1][C][Branch1][C][O][=N][C][Ring1][S][=O]
InChI: InChI=1S/C27H22N4O6/c1-27-24(36-2)11(28)9-15(37-27)30-12-6-4-3-5-10(12)16-19-20(26(35)29-25(19)34)18-17-13(7-8-14(32)23(17)33)31(27)22(18)21(16)30/h3-8,11,15,24,32-33H,9,28H2,1-2H3,(H,29,34,35)/t11-,15-,24-,27+/m1/s1
Topological polar surface area: 141.0
XLogP: 2.0
The molecule is an aromatic amide obtained by formal condensation of the amino group of 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid with the primary amino group of 4-(piperazin-1-yl)pyridin-3-amine. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is an aromatic amide, an aminopyridine, a N-arylpiperazine, a member of 1,3-thiazoles, an aromatic ether, a gamma-lactam and a member of isoindoles.
IUPAC name: 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylpyridin-3-yl)-1,3-thiazole-4-carboxamide
SMILES: COc1ccc2c(c1)C(=O)N(c1nc(C(O)=Nc3cnccc3N3CCNCC3)cs1)C2
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2][C][Ring2][Ring1][O]
InChI: InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
Topological polar surface area: 128.0
XLogP: 1.4
The molecule is a branched amino heptasaccharide consisting of a linear pentasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and lgtB mutant of the core oligosaccharide of Neisseria meningitidis.
IUPAC name: (4R,5R,6R)-5-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H](O)[C@@H](O[C@H]5[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]5O)O[C@@H]4[C@@H](O)CO)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch2][S][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][=Branch2][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=Branch1][O][C@H1][C@H1][Branch2][Ring2][P][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][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][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=C][O][O][C@@H1][Ring2][Branch1][Ring1][C@@H1][Branch1][C][O][C][O][O][C@@H1][Ring2][Branch1][S][C][O][C@@H1][Ring2][=Branch1][N][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][#Branch1][O]
InChI: InChI=1S/C50H84N2O40/c1-11(60)51-21-26(69)23(66)17(7-56)80-43(21)88-39-25(68)19(9-58)82-46(32(39)75)87-38-20(10-59)83-45(31(74)30(38)73)91-42-36(15(64)5-54)86-47(85-35-13(62)3-50(79,49(77)78)92-37(35)16(65)6-55)33(76)40(42)89-48-41(29(72)28(71)34(84-48)14(63)4-53)90-44-22(52-12(2)61)27(70)24(67)18(8-57)81-44/h13-48,53-59,62-76,79H,3-10H2,1-2H3,(H,51,60)(H,52,61)(H,77,78)/t13-,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-,39+,40-,41+,42-,43+,44-,45+,46+,47+,48-,50?/m1/s1
Topological polar surface area: 681.0
XLogP: -15.3
The molecule is an octadecenoic acid with the double bond at position 2. It is an octadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of an octadec-2-ene.
IUPAC name: (E)-octadec-2-enoic acid
SMILES: CCCCCCCCCCCCCCC/C=C/C(=O)O
SELFIES: [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/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+
Topological polar surface area: 37.3
XLogP: 8.1
The molecule is a branched-chain saturated fatty acid that is tetradecanoic acid in which one of the hydrogens at psoition 10 has been replaced by a methyl group. It is one of a number of methyl-branched fatty acids that have been identified as constituents of sheep perinephric fat. It is a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid.
IUPAC name: 10-methyltetradecanoic acid
SMILES: CCCCC(C)CCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H30O2/c1-3-4-11-14(2)12-9-7-5-6-8-10-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
Topological polar surface area: 37.3
XLogP: 6.5
The molecule is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-2-hydroxy-3-icosanoyloxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [C][C][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][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C23H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)/p-2/t22-/m1/s1
Topological polar surface area: 119.0
XLogP: 7.0
The molecule is a deoxyallose that is beta-D-allopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
IUPAC name: (2R,3R,4R,5S,6R)-6-methyloxane-2,3,4,5-tetrol
SMILES: C[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
SELFIES: [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/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4-,5-,6-/m1/s1
Topological polar surface area: 90.2
XLogP: -2.1