introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hexacyclic triterpenoid, a terpene lactone and a secondary alcohol. It derives from a hydride of an oleanane.
IUPAC name: (1S,4S,5R,8R,10R,13S,14R,17S,18R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
SMILES: CC1(C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@@H]5[C@@]6(C)CC[C@@H](O)C(C)(C)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3C1
SELFIES: [C][C][Branch1][C][C][C][C][C@@][C][C][C@][Branch1][C][C][C@@][Branch2][Ring1][P][C][=C][C@@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][Branch1][#Branch1][O][C][Ring2][Ring1][=Branch2][=O][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][S]
InChI: InChI=1S/C30H46O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-22,31H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,22+,26-,27+,28-,29-,30-/m0/s1
Topological polar surface area: 46.5
XLogP: 7.1
The molecule is a carbamate ester and a member of benzodioxoles. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid.
IUPAC name: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate
SMILES: CN=C(O)Oc1cccc2c1OC(C)(C)O2
SELFIES: [C][N][=C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1]
InChI: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)
Topological polar surface area: 56.8
XLogP: 1.7
The molecule is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=C][C][=O+1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][O][C@@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21-,22+,23-,25-/m1/s1
Topological polar surface area: 186.0
The molecule is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 7. It has a role as an Arabidopsis thaliana metabolite.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-hydroxy-3-methylbutyl)amino]purin-7-yl]oxane-3,4,5-triol
SMILES: CC(CO)CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
SELFIES: [C][C][Branch1][Ring1][C][O][C][C][N][C][=N][C][=N][C][N][=C][N][Branch2][Ring1][Ring2][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][Ring2][Ring1][Ring2][=Ring1][S]
InChI: InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16+/m1/s1
Topological polar surface area: 166.0
XLogP: -1.4
The molecule is an allenic octadecatrienic acid having the allenic group at position 5 and a trans double bond at the 16-position. It is an allenic fatty acid and an octadecatrienoic acid.
SMILES: C/C=C/CCCCCCCCC=C=CCCCC(=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/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+
Topological polar surface area: 37.3
XLogP: 5.5
The molecule is a diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone It has a role as a human xenobiotic metabolite and a neurotoxin. It is a diketone and a methyl ketone. It derives from a hydride of a hexane.
IUPAC name: hexane-2,5-dione
SMILES: CC(=O)CCC(C)=O
SELFIES: [C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
Topological polar surface area: 34.1
XLogP: -0.3
The molecule is a conduritol epoxide resulting from the formal epoxidation of the double bond of (-)-conduritol B. It derives from a (-)-conduritol B. It is an enantiomer of a 1-D-1,2-anhydro-myo-inositol.
IUPAC name: (1R,2S,3R,4R,5S,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2[C@H]1O
SELFIES: [O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][O][C@@H1][Ring1][Ring1][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5-,6+/m1/s1
Topological polar surface area: 93.4
XLogP: -2.7
The molecule is the simplest member of the class of dihydroisocoumarins that is the 3,4-dihydro derivative of isocoumarin. It derives from an isocoumarin.
IUPAC name: 3,4-dihydroisochromen-1-one
SMILES: O=C1OCCc2ccccc21
SELFIES: [O][=C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2
Topological polar surface area: 26.3
XLogP: 1.8
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-alloisoleucine; major species at pH 7.3. It is an enantiomer of a D-alloisoleucine zwitterion. It is a tautomer of a L-alloisoleucine.
IUPAC name: (2S,3R)-2-azaniumyl-3-methylpentanoate
SMILES: CC[C@@H](C)[C@H](N)C(=O)O
SELFIES: [C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
Topological polar surface area: 67.8
XLogP: -1.1
The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an iminium ion and a xanthene dye.
IUPAC name: (2,5-dioxopyrrolidin-1-yl) 1-[2-[3-(1,3-dihydroisoindol-2-ium-2-ylidene)-6-(1,3-dihydroisoindol-2-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILES: O=C(ON1C(=O)CCC1=O)C1CCN(S(=O)(=O)c2ccccc2-c2c3ccc(N4Cc5ccccc5C4)cc3[o+]c3cc(N4Cc5ccccc5C4)ccc23)CC1
SELFIES: [O][=C][Branch1][=N][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][C][N][Branch2][=Branch1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][Ring1][#C][=O+1][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][S][Ring1][#C][C][C][Ring2][Ring2][#C]
InChI: InChI=1S/C45H39N4O7S/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47/h1-16,23-24,29H,17-22,25-28H2/q+1
Topological polar surface area: 125.0
XLogP: 4.2
The molecule is an organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system. It is a member of guanosines and an organochlorine compound.
IUPAC name: 2-amino-8-chloro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES: N=c1nc(O)c2nc(Cl)n([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][Cl][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Ring1][=C][NH1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C10H12ClN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m0/s1
Topological polar surface area: 135.0
XLogP: -0.8
The molecule is a hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group. It derives from a hexaethylene glycol.
IUPAC name: 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
SMILES: O=P(O)(O)OCCOCCOCCOCCOCCOCCO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
InChI: InChI=1S/C12H27O10P/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H2,14,15,16)
Topological polar surface area: 133.0
XLogP: -3.0
The molecule is a member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a member of pyridines and a member of quinolines.
IUPAC name: 4-(5-pyridin-2-yl-1H-pyrazol-4-yl)quinoline
SMILES: c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
SELFIES: [C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
Topological polar surface area: 54.5
XLogP: 2.7
The molecule is a 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver. It has a role as an estrogen, an estrogen receptor agonist, a human metabolite, a human xenobiotic metabolite and an oral contraceptive. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid, a 15alpha-hydroxy steroid and a steroid hormone. It derives from a hydride of an estrane.
IUPAC name: (8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
Topological polar surface area: 80.9
XLogP: 1.5
The molecule is zwitterionic form of 3-(pyrazol-1-yl)-L-alanine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of a 3-(pyrazol-1-yl)-L-alanine.
IUPAC name: (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate
SMILES: N[C@@H](Cn1cccn1)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1
Topological polar surface area: 85.6
XLogP: -2.8
The molecule is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-aminophenyl groups. The hydrochloride salt is the histological dye 'pararosaniline'. It has a role as a fluorochrome and a histological dye. It is a substituted aniline and an imine. It is a conjugate base of a pararosaniline(1+).
IUPAC name: 4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILES: N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
SELFIES: [N][=C][C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2
Topological polar surface area: 75.9
XLogP: 3.3
The molecule is a polyatomic cation consisting of four phenyl groups attached to a central phosphonium. It is a polyatomic cation, a phosphorus molecular entity and a heteroorganic entity. It derives from a hydride of a phosphonium.
IUPAC name: tetraphenylphosphanium
SMILES: c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
SELFIES: [C][=C][C][=C][Branch2][Ring1][=C][P+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1
Topological polar surface area: 0.0
XLogP: 5.0
The molecule is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a thiazol-2-yl group which in turn is substituted by a 2-(2,4-dimethylphenoxy)phenyl group at position 4. It has been used for the topical treatment of fungal nail infections. It has a role as an antifungal drug. It is a member of 1,3-thiazoles, an aromatic ether and a member of guanidines.
IUPAC name: 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
SMILES: Cc1ccc(Oc2ccccc2-c2csc(NC3=NCCCN3)n2)c(C)c1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][#Branch2][N][C][=N][C][C][C][N][Ring1][=Branch1][=N][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)
Topological polar surface area: 86.8
XLogP: 4.3
The molecule is a tricarboxylic acid amide that is a Good's buffer substance, pKa = 6.6 at 20 鈩? It is a dicarboxylic acid, a tricarboxylic acid amide and an ADA. It derives from a nitrilotriacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-).
IUPAC name: 2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]acetic acid
SMILES: N=C(O)CN(CC(=O)O)CC(=O)O
SELFIES: [N][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)
Topological polar surface area: 121.0
XLogP: -3.9
The molecule is a cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3(4H)-dione substituted by an ethylidene group at position 9, hydroxy groups at position 5 and 8, a propyl group at position 4 and an oxo group at position 6. It has a role as a metabolite and a herbicide. It is a cyclic dicarboxylic anhydride, an organic heterobicyclic compound and a secondary alpha-hydroxy ketone.
IUPAC name: (4R,5S,8S,9Z)-9-ethylidene-5,8-dihydroxy-4-propyl-5,7,8,10-tetrahydro-4H-cyclonona[c]furan-1,3,6-trione
SMILES: C/C=C1/CC2=C(C(=O)OC2=O)[C@@H](CCC)[C@H](O)C(=O)C[C@@H]1O
SELFIES: [C][/C][=C][/C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O][C@@H1][Branch1][Ring2][C][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4-/t9-,11+,14+/m1/s1
Topological polar surface area: 101.0
XLogP: 0.4
The molecule is an alpha-chloroketone that is acetanilide in the para- position is substituted by a chloroacetyl group. It is an alpha-chloroketone, a member of acetamides and an aromatic ketone.
IUPAC name: N-[4-(2-chloroacetyl)phenyl]acetamide
SMILES: CC(O)=Nc1ccc(C(=O)CCl)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)
Topological polar surface area: 46.2
XLogP: 1.9
The molecule is a linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a biliverdin(2-).
IUPAC name: 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][O][/C][=C][\NH1][/C][=Branch2][Ring2][Branch1][=C][\C][NH1][C][Branch1][P][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][S][C][=N][C][Ring2][Ring2][Branch2][=O]
InChI: InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-
Topological polar surface area: 161.0
XLogP: 2.5
The molecule is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a delta-lactone, a cyclic ether, a secondary alcohol and an organic heterotetracyclic compound.
IUPAC name: (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O
SELFIES: [C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][O][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=Branch2][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][P][O]
InChI: InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m0/s1
Topological polar surface area: 65.0
XLogP: 3.8
The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of oroxylin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a conjugate base of an oroxylin A.
IUPAC name: 7-hydroxy-6-methoxy-4-oxo-2-phenylchromen-5-olate
SMILES: COc1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1O
SELFIES: [C][O][C][=C][Branch1][C][O-1][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3/p-1
Topological polar surface area: 78.8
XLogP: 3.1
The molecule is a positively charged methylinosine in which a single methyl substituent is located at position 7 on the hypoxanthine ring. It has a role as a metabolite. It is a member of inosines and an organic cation. It derives from an inosine.
IUPAC name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
SMILES: C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc(=O)c21
SELFIES: [C][N+1][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][NH1][C][=N][C][=Branch1][C][=O][C][=Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C11H14N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/p+1/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 120.0
XLogP: -2.0
The molecule is a naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has a role as a dermatologic drug, a non-steroidal anti-inflammatory drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monocarboxylic acid, a member of adamantanes and a naphthoic acid. It derives from a CD437.
IUPAC name: 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
SMILES: COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
InChI: InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
Topological polar surface area: 46.5
XLogP: 7.7
The molecule is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.
IUPAC name: 1-(1-methylpyrrol-2-yl)ethanone
SMILES: CC(=O)c1cccn1C
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C]
InChI: InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
Topological polar surface area: 22.0
XLogP: 0.7
The molecule is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. It has a role as an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor and a bone morphogenetic protein receptor antagonist. It is a pyrazolopyrimidine, a member of piperidines, an aromatic ether and a member of pyridines.
IUPAC name: 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILES: c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
SELFIES: [C][=C][C][Branch2][Ring2][Branch2][C][C][=N][N][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=N][C][=Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][=C]
InChI: InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
Topological polar surface area: 55.6
XLogP: 3.4
The molecule is an organic nitrogen anion resulting from the removal of a proton from the N-sulfonylcarboxamide moiety of fomesafen. It is a conjugate base of a fomesafen.
IUPAC name: (1Z)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzenecarboximidate
SMILES: CS(=O)(=O)N=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)/p-1
Topological polar surface area: 133.0
XLogP: 3.5