introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polycyclic cage that is the methyl ester derivative of 7-hydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a tertiary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
IUPAC name: methyl 2,4-dihydroxy-3-[3-[(1S,5S,6R,7S,9S,10R)-10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoate
SMILES: COC(=O)c1ccc(O)c(N=C(O)CC[C@]2(C)C(=O)C=C[C@]34C[C@@]5(O)C[C@H](O[C@@]5(C)C3)[C@H]42)c1O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][O][N][=C][Branch1][C][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][C][C@@][Branch1][C][O][C][C@H1][Branch1][O][O][C@@][Ring1][=Branch1][Branch1][C][C][C][Ring1][#Branch2][C@H1][Ring1][O][Ring1][P][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C25H29NO8/c1-22(8-7-17(29)26-18-14(27)5-4-13(19(18)30)21(31)33-3)16(28)6-9-24-11-23(2)25(32,12-24)10-15(34-23)20(22)24/h4-6,9,15,20,27,30,32H,7-8,10-12H2,1-3H3,(H,26,29)/t15-,20-,22+,23-,24+,25-/m0/s1
Topological polar surface area: 142.0
XLogP: 1.6
The molecule is a carotenol that is (3'E)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a torulene.
IUPAC name: (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol
SMILES: CC1=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/CC(C)(C)O)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring2][#C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][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][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][Branch2]
InChI: InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+
Topological polar surface area: 20.2
XLogP: 13.1
The molecule is a thiadiazolopyridazine that is 3-iminotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-one in which the exocyclic nitrogen has been substituted by a 5-[(carboxymethyl)thio]-4-chloro-2-fluorophenyl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding methyl ester proherbicide, fluthiacet-methyl) for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is an organic sulfide, a monocarboxylic acid, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine.
IUPAC name: 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetic acid
SMILES: O=C(O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl
SELFIES: [O][=C][Branch1][C][O][C][S][C][=C][C][Branch2][Ring1][C][N][=C][S][C][=Branch1][C][=O][N][N][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Cl]
InChI: InChI=1S/C14H13ClFN3O3S2/c15-8-5-9(16)10(6-11(8)23-7-12(20)21)17-13-18-3-1-2-4-19(18)14(22)24-13/h5-6H,1-4,7H2,(H,20,21)
Topological polar surface area: 124.0
XLogP: 3.6
The molecule is the dication resulting from deprotonation of the amino and guanidino groups of agmatine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an agmatine.
IUPAC name: 4-azaniumylbutyl(diaminomethylidene)azanium
SMILES: NC(=[NH2+])NCCCC[NH3+]
SELFIES: [N][C][=Branch1][C][=NH2+1][N][C][C][C][C][NH3+1]
InChI: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2
Topological polar surface area: 93.6
XLogP: -1.5
The molecule is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at positions 1, 3, 5, 7, and 8 by methyl groups. It is used as a stain for neutral lipds and as a tracer for oil and other nonpolar lipids.
IUPAC name: 2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene
SMILES: CC1=CC(C)=[N+]2C1C(C)c1c(C)cc(C)n1[B-]2(F)F
SELFIES: [C][C][=C][C][Branch1][C][C][=N+1][C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][B-1][Ring1][N][Branch1][C][F][F]
InChI: InChI=1S/C14H19BF2N2/c1-8-6-10(3)18-13(8)12(5)14-9(2)7-11(4)19(14)15(18,16)17/h6-7,12-13H,1-5H3
Topological polar surface area: 7.9
The molecule is an azabicycloalkane that consists of a hexahydropyrimidine ring fused with a cyclopentane ring at positions 2 and 3. It has a role as a metabolite.
IUPAC name: 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidine
SMILES: C1CNC2CCCN2C1
SELFIES: [C][C][N][C][C][C][C][N][Ring1][Branch1][C][Ring1][=Branch2]
InChI: InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2
Topological polar surface area: 15.3
XLogP: 0.6
The molecule is a sulfonamide that is 4-methylbenzenesulfonamide in which one of the hydrogens attached to nitrogen atom is replaced by a 2-(1,3-benzoxazol-2-yl)phenyl group. It is a member of 1,3-benzoxazoles and a sulfonamide.
IUPAC name: N-[2-(1,3-benzoxazol-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3o2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H16N2O3S/c1-14-10-12-15(13-11-14)26(23,24)22-17-7-3-2-6-16(17)20-21-18-8-4-5-9-19(18)25-20/h2-13,22H,1H3
Topological polar surface area: 80.6
XLogP: 4.3
The molecule is the L-enantiomer of glucitol. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-glucitol.
IUPAC name: (2R,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol
SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
SELFIES: [O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1
Topological polar surface area: 121.0
XLogP: -3.1
The molecule is a sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by hydroxy groups, isopropyl and methyl groups at positions 1, 2, 1, 3a and 6 respectively. It is isolated from the culture broth of Gliocladium virens and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a tertiary alcohol.
IUPAC name: (1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
SMILES: CC1=CC[C@@]2(C)C[C@H](O)[C@@](O)(C(C)C)[C@@H]2CC1
SELFIES: [C][C][=C][C][C@@][Branch1][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][Ring1][O][C][C][Ring1][S]
InChI: InChI=1S/C15H26O2/c1-10(2)15(17)12-6-5-11(3)7-8-14(12,4)9-13(15)16/h7,10,12-13,16-17H,5-6,8-9H2,1-4H3/t12-,13+,14+,15-/m1/s1
Topological polar surface area: 40.5
XLogP: 2.6
The molecule is the dihydrogen arsenothioate resulting from the formal condensation of the thiol group of mycothiol with arsenic acid. It is a conjugate acid of an arseno-mycothiol(1-).
IUPAC name: [(2R)-2-acetamido-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanylarsonic acid
SMILES: CC(O)=N[C@@H](CS[As](=O)(O)O)C(O)=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][O][C][S][As][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/t5-,6+,7+,8+,9+,10?,11-,12+,13+,14+,15?,17+/m0/s1
Topological polar surface area: 321.0
The molecule is a pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a tautomer of a 2-isopropyl-6-methylpyrimidin-4-ol.
IUPAC name: 4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
SMILES: Cc1cc(O)nc(C(C)C)n1
SELFIES: [C][C][=C][C][Branch1][C][O][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2]
InChI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
Topological polar surface area: 41.5
XLogP: 0.7
The molecule is a monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a 3-(1H-indol-3-yl)propanoic acid.
IUPAC name: 3-(1H-indol-3-yl)propanoate
SMILES: O=C([O-])CCc1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/p-1
Topological polar surface area: 55.9
XLogP: 2.4
The molecule is an organoselenium compound that is adenylyl selenate with the hydroxy at position 3' replaced by a phosphate group. It has a role as a mouse metabolite. It is an organoselenium compound and an adenosine bisphosphate. It derives from an adenosine.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl selenono hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][Se][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 276.0
The molecule is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the most active enantiomer of the (racemic) herbicide haloxyfop and is used (particularly as the corresponding methyl and ethoxyethyl ester proherbicides (haloxyfop-P-methyl and haloxyfop-P-etotyl, respectively) to control annual and perrenial grasses in a variety of crops. It has a role as a phenoxy herbicide, an agrochemical and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a conjugate acid of a haloxyfop-P(1-). It is an enantiomer of a (S)-haloxyfop.
IUPAC name: (2R)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
SMILES: C[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
SELFIES: [C][C@@H1][Branch2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
Topological polar surface area: 68.6
XLogP: 4.2
The molecule is a straight-chain, diunsaturated, 14-carbon long-chain fatty acid with cis-double bonds at positions C-5 and C-8. It is a long-chain fatty acid and a polyunsaturated fatty acid.
IUPAC name: (5Z,8Z)-tetradeca-5,8-dienoic acid
SMILES: CCCCC/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,15,16)/b7-6-,10-9-
Topological polar surface area: 37.3
XLogP: 4.4
The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 6 respectively. It has a role as a plant metabolite. It derives from a (2S)-flavanone.
IUPAC name: (2S)-5,7-dihydroxy-6-methyl-2-phenyl-2,3-dihydrochromen-4-one
SMILES: Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2
SELFIES: [C][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]
InChI: InChI=1S/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1
Topological polar surface area: 66.8
XLogP: 3.1
The molecule is a third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and a drug allergen. It is a cephalosporin, a member of 1,2,4-triazines, a member of 1,3-thiazoles and an oxime O-ether. It is a conjugate acid of a ceftriaxone(1-).
IUPAC name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1
SELFIES: [C][O][/N][=C][Branch2][Branch1][C][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][C][C][S][C][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][N][Ring1][Branch2][C][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]
InChI: InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
Topological polar surface area: 288.0
XLogP: -1.3
The molecule is a bile acid that is 5alpha-cholan-24-oic acid carrying an oxo group at position 3 and a hydroxy group at position 7beta. It is a bile acid, a 3-oxo-5alpha-steroid, a 7beta-hydroxy steroid and a member of 5alpha-cholanic acids.
IUPAC name: (4R)-4-[(5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@H1][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/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17-,18+,19+,20+,22+,23+,24-/m1/s1
Topological polar surface area: 74.6
XLogP: 4.5
The molecule is an amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2. It has a role as a radiation protective agent, a human metabolite and a mouse metabolite. It is an amine and a thiol. It derives from an ethylamine. It is a conjugate base of a cysteaminium.
IUPAC name: 2-aminoethanethiol
SMILES: NCCS
SELFIES: [N][C][C][S]
InChI: InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
Topological polar surface area: 27.0
XLogP: -0.4
The molecule is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and a member of phenols.
IUPAC name: 4-ethyl-3-(4-methoxyphenyl)-2,2-dimethylchromen-7-ol
SMILES: CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(O)ccc21
SELFIES: [C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H22O3/c1-5-16-17-11-8-14(21)12-18(17)23-20(2,3)19(16)13-6-9-15(22-4)10-7-13/h6-12,21H,5H2,1-4H3
Topological polar surface area: 38.7
XLogP: 4.0
The molecule is the conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It derives from a benzoate. It is a conjugate base of a 4-hydroxybenzoic acid.
IUPAC name: 4-carboxyphenolate
SMILES: O=C(O)c1ccc([O-])cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1
Topological polar surface area: 60.4
XLogP: 2.5
The molecule is a linear amino tetrasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->3) and (1->3). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C28H48N2O21/c1-7(35)29-13-18(40)22(49-27-20(42)19(41)15(37)9(3-31)46-27)12(6-34)48-26(13)51-24-17(39)11(5-33)47-28(21(24)43)50-23-14(30-8(2)36)25(44)45-10(4-32)16(23)38/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/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: 366.0
XLogP: -7.9
The molecule is a fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid. It derives from a valeric acid and a 2-phenylethanol.
IUPAC name: 2-phenylethyl pentanoate
SMILES: CCCCC(=O)OCCc1ccccc1
SELFIES: [C][C][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
Topological polar surface area: 26.3
XLogP: 3.7
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-threonine. It derives from a L-tyrosine and a L-threonine.
IUPAC name: (2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H18N2O5/c1-7(16)11(13(19)20)15-12(18)10(14)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1
Topological polar surface area: 133.0
XLogP: -3.7
The molecule is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide
SMILES: CC(C)C[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCc2ccc(O)cc2)N=C(O)[C@H](O)CO)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H]([C@H](C)O)N2C(=O)[C@H](CC[C@H]2O)N=C1O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][C@H1][Ring1][#Branch1][O][N][=C][Ring2][=Branch1][=C][O]
InChI: InChI=1S/C56H82BrN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)/t29-,30-,31+,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1
Topological polar surface area: 392.0
XLogP: 3.4
The molecule is an anthracyline cation that is the conjugate acid of 13-deoxycarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a 13-deoxycarminomycin.
IUPAC name: [(2S,3S,4S,6R)-6-[[(1S,3S)-3-ethyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium
SMILES: CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
SELFIES: [C][C][C@][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O][=O]
InChI: InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1
Topological polar surface area: 181.0
XLogP: 2.7