introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an aromatic carboxylic acid that is phenazine substituted at C-1 with a carboxy group. It has a role as an antimicrobial agent, a bacterial metabolite and an antifungal agent. It is a member of phenazines, a monocarboxylic acid and an aromatic carboxylic acid. It is a conjugate acid of a phenazine-1-carboxylate.
IUPAC name: phenazine-1-carboxylic acid
SMILES: O=C(O)c1cccc2nc3ccccc3nc12
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][Ring1][#Branch2]
InChI: InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)
Topological polar surface area: 63.1
XLogP: 2.2
The molecule is a fatty amide derived from valproic acid. It has a role as a metabolite and a teratogenic agent. It derives from a valproic acid.
IUPAC name: 2-propylpentanamide
SMILES: CCCC(CCC)C(=N)O
SELFIES: [C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
Topological polar surface area: 43.1
XLogP: 2.1
The molecule is a tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3. It is a conjugate acid of a secodine.
IUPAC name: methyl 2-[3-[2-(5-ethyl-1,2,3,4-tetrahydropyridin-1-ium-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate
SMILES: C=C(C(=O)OC)C1=C(CCN2C=C(CC)CCC2)c2ccccc2[NH2+]1
SELFIES: [C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][#C][C][C][N][C][=C][Branch1][Ring1][C][C][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H26N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,9-10,14,22H,2,4,7-8,11-13H2,1,3H3/p+1
Topological polar surface area: 46.5
XLogP: 4.2
The molecule is an oxaspiro compound, a member of 1-benzofurans, a methyl ester and a cyclohexadiene. It has a role as an antimicrobial agent.
IUPAC name: methyl 4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
SMILES: COC(=O)C1=CC(=O)C=C(OC)C12Oc1cc(C)cc(O)c1C2=O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Ring1][=Branch2][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][O][=O]
InChI: InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3
Topological polar surface area: 99.1
XLogP: 1.7
The molecule is an organic cation resulting from the protonation of the amino group of (R)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-fluoxetine. It is an enantiomer of a (S)-fluoxetine(1+).
IUPAC name: methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
SMILES: C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
SELFIES: [C][NH2+1][C][C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/t16-/m1/s1
Topological polar surface area: 25.8
XLogP: 4.0
The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a gamma-lactone.
IUPAC name: (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILES: CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@H1][Branch1][=C][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C][C@@][Ring1][N][Branch1][C][C][C@][Ring1][P][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1
Topological polar surface area: 43.4
XLogP: 6.5
The molecule is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a member of pyrans.
IUPAC name: (5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyl-3H-pyran-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC1(C)C=CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1
SELFIES: [C][C][Branch1][C][C][C][=C][C][C@@][Branch1][C][C][Branch2][Ring2][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][#C]
InChI: InChI=1S/C30H48O2/c1-25(2)15-9-16-30(8,32-25)21-12-18-28(6)20(21)10-11-23-27(5)17-14-24(31)26(3,4)22(27)13-19-29(23,28)7/h9,15,20-23H,10-14,16-19H2,1-8H3/t20-,21+,22+,23-,27+,28-,29-,30+/m1/s1
Topological polar surface area: 26.3
XLogP: 7.7
The molecule is a glycerophosphoserine that is sn-glycero-3-phospho-L-serine in which positions 1 and 2 are substituted by gernylgeranyl groups It is an isoprenoid and a L-serine derivative. It is a conjugate acid of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-).
IUPAC name: (2S)-2-amino-3-[[(2S)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
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][O][C][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][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]
InChI: InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1
Topological polar surface area: 138.0
XLogP: 9.3
The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It derives from a hexanoate. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2,3-di(hexanoyloxy)propyl] phosphate
SMILES: CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C]
InChI: InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m1/s1
Topological polar surface area: 139.0
XLogP: 1.6
The molecule is a neopterin where positions C-7 and C-8 have been hydrogenated. It has a role as a metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a dihydropterin and a member of neopterins.
IUPAC name: 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one
SMILES: N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][=N][Ring1][=N]
InChI: InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1
Topological polar surface area: 153.0
XLogP: -3.3
The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic ether and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.
IUPAC name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILES: OC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
SELFIES: [O][C][=N][C][=C][C][Branch2][Ring1][N][O][C][C][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][=N]
InChI: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
Topological polar surface area: 44.8
XLogP: 4.6
The molecule is a trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer). It is a trihydroxycyclohexanone and a primary amino compound. It derives from a scyllo-inositol. It is a conjugate base of a 3-ammonio-2,3-dideoxy-scyllo-inosose(1+).
IUPAC name: (2R,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexan-1-one
SMILES: N[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/t2-,4+,5-,6-/m0/s1
Topological polar surface area: 104.0
XLogP: -3.0
The molecule is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.
IUPAC name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
SMILES: Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(C)ccc2N(CC(=O)O)CC(=O)O)c1
SELFIES: [C][C][=C][C][=C][Branch1][S][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][Branch2][Ring1][#C][O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C24H28N2O10/c1-15-3-5-17(25(11-21(27)28)12-22(29)30)19(9-15)35-7-8-36-20-10-16(2)4-6-18(20)26(13-23(31)32)14-24(33)34/h3-6,9-10H,7-8,11-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
Topological polar surface area: 174.0
XLogP: 2.9
The molecule is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine B It has a role as a siderophore. It is a conjugate base of a desferrioxamine B.
IUPAC name: N-[5-[[4-[5-[acetyl(oxido)amino]pentylamino]-4-oxobutanoyl]-oxidoamino]pentyl]-N'-(5-aminopentyl)-N'-oxidobutanediamide
SMILES: CC(=O)N([O-])CCCCCN=C(O)CCC(=O)N([O-])CCCCCN=C(O)CCC(=O)N([O-])CCCCCN
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O-1][C][C][C][C][C][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][O-1][C][C][C][C][C][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][O-1][C][C][C][C][C][N]
InChI: InChI=1S/C25H45N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h2-20,26H2,1H3,(H,27,33)(H,28,34)/q-3
Topological polar surface area: 214.0
XLogP: -2.4
The molecule is a dipeptide formed from L-isoleucine and glycine residues. It has a role as a metabolite. It is a tautomer of an Ile-Gly zwitterion.
IUPAC name: 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetic acid
SMILES: CC[C@H](C)[C@H](N)C(O)=NCC(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t5-,7-/m0/s1
Topological polar surface area: 92.4
XLogP: -2.3
The molecule is a 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It derives from a 4-methyl-5-(2-phosphonooxyethyl)thiazole. It is a conjugate acid of a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-).
IUPAC name: (5E)-4-methyl-5-(2-phosphonooxyethylidene)-2H-1,3-thiazole-2-carboxylic acid
SMILES: CC1=NC(C(=O)O)S/C1=C/COP(=O)(O)O
SELFIES: [C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][/C][Ring1][Branch2][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/b5-2+
Topological polar surface area: 142.0
XLogP: -1.2
The molecule is a benzylisoquinoline alkaloid isolated from Fumaria vaillantii and Fumaria parviflora. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, an azaspiro compound, an oxacycle and a member of phenols.
IUPAC name: (1S)-7-hydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
SMILES: COc1cc2c(cc1O)[C@]1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][O][C][O][Ring1][Branch2][N][Branch1][C][C][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1
Topological polar surface area: 68.2
XLogP: 2.8
The molecule is an N-carbamoyl-D-alpha-amino acid derived from D-methionine. It is a N-carbamoyl-D-alpha-amino acid and a D-methionine derivative. It is a conjugate acid of a N-carbamoyl-D-methioninate. It is an enantiomer of a N-carbamoyl-L-methionine.
IUPAC name: (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@@H](NC(=N)O)C(=O)O
SELFIES: [C][S][C][C][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1
Topological polar surface area: 118.0
XLogP: -0.5
The molecule is a phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an octadecanoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1
Topological polar surface area: 111.0
XLogP: 14.5
The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tetracosanoyl-14-methylhexadecasphingosine. 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 tetracosanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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][C][C][C][Branch1][C][O][=N][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][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C47H91NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(51)48-40(38-55-47-46(54)45(53)44(52)42(37-49)56-47)41(50)35-32-29-26-24-23-25-28-31-34-39(3)5-2/h32,35,39-42,44-47,49-50,52-54H,4-31,33-34,36-38H2,1-3H3,(H,48,51)/b35-32+/t39?,40-,41+,42+,44+,45-,46+,47+/m0/s1
Topological polar surface area: 149.0
XLogP: 14.8
The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is an aromatic amide, an organochlorine compound and a member of pyrazoles.
IUPAC name: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide
SMILES: Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
SELFIES: [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][Cl]
InChI: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
Topological polar surface area: 38.1
XLogP: 2.7
The molecule is a monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. It has a role as an alkylating agent, a carcinogenic agent, an antineoplastic agent, an immunosuppressive agent and a drug allergen. It is a nitrogen mustard, an organochlorine compound, an aromatic amine, a tertiary amino compound and a monocarboxylic acid.
IUPAC name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILES: O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N]
InChI: InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
Topological polar surface area: 40.5
XLogP: 1.7
The molecule is a member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A. It has a role as an Escherichia coli metabolite. It derives from a 2-succinylbenzoic acid. It is a conjugate acid of a 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-).
IUPAC name: 2-[4-[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]ethylsulfanyl]-4-oxobutanoyl]benzoic acid
SMILES: CC(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](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)c1ccccc1C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 443.0
XLogP: -4.9
The molecule is a UDP-amino sugar having 4-amino-4-deoxy-beta-L-arabinopyranose as the amino sugar component. It has a role as an Escherichia coli metabolite. It derives from a 4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-).
IUPAC name: [(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: N[C@H]1CO[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
SELFIES: [N][C@H1][C][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1
Topological polar surface area: 277.0
XLogP: -9.1
The molecule is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-sulfolactaldehyde.
IUPAC name: 2-hydroxy-3-oxopropane-1-sulfonate
SMILES: O=CC(O)CS(=O)(=O)[O-]
SELFIES: [O][=C][C][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1
Topological polar surface area: 103.0
XLogP: -2.1
The molecule is a bile acid anion that is the conjugate base of murideoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a murideoxycholic acid.
IUPAC name: (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C@@H1][Branch1][C][O][C@@H1][C][C@H1][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/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
Topological polar surface area: 80.6
XLogP: 5.6
The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 2-thienylacetic acid with the amino group of methyl 3-aminothiophene-2-carboxylate. It is a selective inhibitor of c-Jun N-terminal kinases (JNKs). It has a role as a c-Jun N-terminal kinase inhibitor. It is a methyl ester, a member of thiophenes and a secondary carboxamide. It derives from a 2-thienylacetic acid.
IUPAC name: methyl 3-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
SMILES: COC(=O)c1sccc1N=C(O)Cc1cccs1
SELFIES: [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][=C][Branch1][C][O][C][C][=C][C][=C][S][Ring1][Branch1]
InChI: InChI=1S/C12H11NO3S2/c1-16-12(15)11-9(4-6-18-11)13-10(14)7-8-3-2-5-17-8/h2-6H,7H2,1H3,(H,13,14)
Topological polar surface area: 112.0
XLogP: 2.8
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of bacilysin; major species at pH 7.3. It is a tautomer of a bacilysin.
IUPAC name: (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
SMILES: C[C@H](N)C(O)=N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][S][C][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1
Topological polar surface area: 127.0
XLogP: -2.7