introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphocholine.
IUPAC name: 2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1
Topological polar surface area: 108.0
XLogP: 13.8
The molecule is a butan-4-olide that is gamma-butanolactone substituted by a 1-hydroxyethyl group at position 4. It has a role as a metabolite. It is a butan-4-olide and a secondary alcohol.
IUPAC name: 4-(1-hydroxyethyl)oxolan-2-one
SMILES: CC(O)C1COC(=O)C1
SELFIES: [C][C][Branch1][C][O][C][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1]
InChI: InChI=1S/C6H10O3/c1-4(7)5-2-6(8)9-3-5/h4-5,7H,2-3H2,1H3
Topological polar surface area: 46.5
XLogP: -0.2
The molecule is a colchicine and an alkaloid. It has a role as a mutagen. It is an enantiomer of a (R)-colchicine.
IUPAC name: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N=C(C)O)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
Topological polar surface area: 83.1
XLogP: 1.0
The molecule is a member of the class of benzamides carrying two bromo substituents at positions 3 and 5 as well as a hydroxy substituent at position 4. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dibromobenzene and a member of phenols.
IUPAC name: 3,5-dibromo-4-hydroxybenzamide
SMILES: N=C(O)c1cc(Br)c(O)c(Br)c1
SELFIES: [N][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)
Topological polar surface area: 63.3
XLogP: 2.6
The molecule is a member of the class of pyridines that is 5-ethyl-2-trifluoromethylpyridine in which the ethyl group is substituted at position 1 by an N-cyano-S-methylsulfonimidoyl group. The insecticide sulfoxalor is a mixture of the four possible stereoisomers arising from the two tetrahedral stereocentres. It is a member of pyridines, a sulfoximide, a nitrile and an organofluorine compound.
IUPAC name: [methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]cyanamide
SMILES: CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N
SELFIES: [C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=N][C][#N]
InChI: InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3
Topological polar surface area: 74.5
XLogP: 2.2
The molecule is an alanine derivative consisting of alanine having a 6-oxo-6,9-dihydro-1H-purin-2-yl group attached to the amino function. It derives from a guanine.
IUPAC name: 2-[(6-oxo-1,7-dihydropurin-2-yl)amino]propanoic acid
SMILES: CC(N=c1nc(O)c2nc[nH]c2[nH]1)C(=O)O
SELFIES: [C][C][Branch2][Ring1][C][N][=C][N][=C][Branch1][C][O][C][N][=C][NH1][C][=Ring1][Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H9N5O3/c1-3(7(15)16)11-8-12-5-4(6(14)13-8)9-2-10-5/h2-3H,1H3,(H,15,16)(H3,9,10,11,12,13,14)
Topological polar surface area: 120.0
XLogP: -0.7
The molecule is a phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. It has a role as a dopaminergic antagonist and a first generation antipsychotic. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound.
IUPAC name: 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine
SMILES: CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21
SELFIES: [C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2][Ring1][P]
InChI: InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
Topological polar surface area: 68.1
XLogP: 4.5
The molecule is an oxysterol that is cholesterol which is substituted by hydroxy groups at the 7alpha and 26 positions. It has a role as a human metabolite. It is a 26-hydroxy steroid, a 7alpha-hydroxy steroid, an oxysterol, a triol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
IUPAC name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILES: CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][Ring1][C][O][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][=C][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/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
Topological polar surface area: 60.7
XLogP: 6.0
The molecule is a member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2. It has a role as a member of precocenes and a plant metabolite. It is a member of chromenes and an aromatic ether.
IUPAC name: 7-methoxy-2,2-dimethylchromene
SMILES: COc1ccc2c(c1)OC(C)(C)C=C2
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3
Topological polar surface area: 18.5
XLogP: 3.3
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-[(4-methylphenyl)methyl]-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: Cc1ccc(C[C@@H]2N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCc3ccc(O)cc3)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](Cc3ccc(O)c(Br)c3)N(C)C(=O)[C@H]([C@H](C)O)N3C(=O)[C@H](CC[C@H]3O)N=C2O)cc1
SELFIES: [C][C][=C][C][=C][Branch2][#Branch2][S][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][C][=C][Ring2][#Branch1][=Branch1]
InChI: InChI=1S/C60H82BrN9O17/c1-29(2)47(66-51(77)32(6)62-52(78)40(63-55(81)45(75)28-71)12-10-11-35-17-20-38(73)21-18-35)56(82)68-49-34(8)87-60(86)48(30(3)4)67-54(80)43(27-37-19-23-44(74)39(61)25-37)69(9)59(85)50(33(7)72)70-46(76)24-22-41(58(70)84)64-53(79)42(65-57(49)83)26-36-15-13-31(5)14-16-36/h13-21,23,25,29-30,32-34,40-43,45-50,71-76H,10-12,22,24,26-28H2,1-9H3,(H,62,78)(H,63,81)(H,64,79)(H,65,83)(H,66,77)(H,67,80)(H,68,82)/t32-,33-,34+,40-,41-,42-,43-,45+,46+,47-,48-,49-,50-/m0/s1
Topological polar surface area: 392.0
XLogP: 4.0
The molecule is a cyclopropane substituted at positions 1 and 2 by methylene and acetyl groups respectively. It is a member of cyclopropanes, a methyl ketone and an olefinic compound.
IUPAC name: 1-(2-methylidenecyclopropyl)ethanone
SMILES: C=C1CC1C(C)=O
SELFIES: [C][=C][C][C][Ring1][Ring1][C][Branch1][C][C][=O]
InChI: InChI=1S/C6H8O/c1-4-3-6(4)5(2)7/h6H,1,3H2,2H3
Topological polar surface area: 17.1
XLogP: 0.4
The molecule is an alpha-amino acid consisting of L-alanine having a selenino group attached at the 3-position. It is a member of selenocysteines and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2R)-2-amino-3-seleninopropanoic acid
SMILES: N[C@@H](C[Se](=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch1][C][Se][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
Topological polar surface area: 101.0
The molecule is a sesquiterpene that is tricyclo[4.4.0.0(2,7)]decane bearing methyl, isopropyl and methylene substituents at positions 1, 8 and 3 respectively (the 1S,6S,7S,8S-diastereomer) It is a sesquiterpene and a bridged compound.
IUPAC name: (1S,6S,7S,8S)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
SMILES: C=C1CC[C@H]2[C@H]3C1[C@@]2(C)CC[C@H]3C(C)C
SELFIES: [C][=C][C][C][C@H1][C@H1][C][Ring1][=Branch1][C@@][Ring1][Ring2][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][Branch1][C][C][C]
InChI: InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1
Topological polar surface area: 0.0
XLogP: 4.7
The molecule is a trialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N,N-diethyl-3-hydroxybut-2-enamide.
IUPAC name: [(Z)-3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
SMILES: CCN(CC)C(=O)/C(Cl)=C(\C)OP(=O)(OC)OC
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][Branch1][C][Cl][=C][Branch1][C][\C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
InChI: InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8-
Topological polar surface area: 65.099
XLogP: 1.3
The molecule is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', hydroxy groups at positions 2', 3 and 4'' and a prenyloxy group at position 4. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols.
IUPAC name: 2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILES: COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1
SELFIES: [C][O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][S][C][=C][C][=C][Branch1][=Branch2][O][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][=N]
InChI: InChI=1S/C25H26O6/c1-15(2)11-12-31-21-10-7-17(13-20(21)27)23-22(29-3)14-19(25(30-4)24(23)28)16-5-8-18(26)9-6-16/h5-11,13-14,26-28H,12H2,1-4H3
Topological polar surface area: 88.4
XLogP: 5.5
The molecule is dianion of L-fuculose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a L-fuculose 1-phosphate.
IUPAC name: [(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] phosphate
SMILES: C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]
SELFIES: [C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1
Topological polar surface area: 150.0
XLogP: -3.5
The molecule is a quinolone that is quinoline-5,8-dione in which the hydrogen at position 6 is replaced by an anilino group. It has a role as an antineoplastic agent and an EC 4.6.1.2 (guanylate cyclase) inhibitor. It is a quinolone, an aminoquinoline, an aromatic amine and a member of p-quinones.
IUPAC name: 6-anilinoquinoline-5,8-dione
SMILES: O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21
SELFIES: [O][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C15H10N2O2/c18-13-9-12(17-10-5-2-1-3-6-10)15(19)11-7-4-8-16-14(11)13/h1-9,17H
Topological polar surface area: 59.1
XLogP: 2.5
The molecule is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][N][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][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C26H45NO20/c1-6-12(32)15(35)17(37)24(41-6)47-22-19(39)21(45-25-18(38)16(36)13(33)8(3-28)43-25)10(5-30)44-26(22)46-20-9(4-29)42-23(40)11(14(20)34)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19-,20+,21-,22+,23+,24-,25+,26-/m0/s1
Topological polar surface area: 337.0
XLogP: -8.0
The molecule is an oxime O-ether that is the 2,4-dichlorobenzyl ether of the oxime obtained by formal condensation of hydroxylamine with the carbonyl group of acetopnenone in which the phenyl group is substituted by chlorines at positions 2 and 4, and in which one of the hydrogens of the methyl group is replaced by a 1H-imidazol-1-yl group. An antifungal agent, it is used (generally as the nitrate salt) in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is a member of imidazoles, an oxime O-ether, a dichlorobenzene, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of an oxiconazole(1+).
IUPAC name: (Z)-1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine
SMILES: Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][O][C][O][/N][=C][Branch1][=Branch2][\C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+
Topological polar surface area: 39.4
XLogP: 6.1
The molecule is an omega-hydroxy-long-chain fatty acid that is myristic (tetradecanoic) acid substituted at position 14 by a hydroxy group. It derives from a tetradecanoic acid. It is a conjugate acid of a 14-hydroxymyristate.
IUPAC name: 14-hydroxytetradecanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C14H28O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-13H2,(H,16,17)
Topological polar surface area: 57.5
XLogP: 3.7
The molecule is the maleic acid salt of the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a dexbrompheniramine.
IUPAC name: (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
SMILES: CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
SELFIES: [C][N][Branch1][C][C][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1
Topological polar surface area: 90.7
The molecule is a monocarboxylic acid anion obtained by deprotonation of the carboxy group, both sulfate groups and sulfamic acid group of HP_dp02_0009. It is a monocarboxylic acid anion, an organic sulfamate oxoanion, an organosulfate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a HP_dp02_0009.
IUPAC name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILES: O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]2COS(=O)(=O)[O-])O1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][Ring2][Ring1][S]
InChI: InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1
Topological polar surface area: 356.0
XLogP: -4.9
The molecule is a carbamate ester that is glycerol in which one of the primary alcohol groups has been converted to its 2-methoxyphenyl ether while the other has been converted to the corresponding carbamate ester. It is a carbamate ester, a secondary alcohol and an aromatic ether.
IUPAC name: [2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
SMILES: COc1ccccc1OCC(O)COC(=N)O
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=N][O]
InChI: InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)
Topological polar surface area: 91.0
XLogP: 0.6
The molecule is a labdane diterpenoid with formula C21H36O4, originally isolated from the seeds of Oryza sativa. It has a role as a plant metabolite. It is a labdane diterpenoid, an ether, a triol, a secondary alcohol, a tertiary alcohol and an olefinic compound.
IUPAC name: (1R,2S,3S,4R,4aS,8aS)-4-[(1E,3Z)-5-methoxy-3-methylpenta-1,3-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
SMILES: COC/C=C(C)\C=C\[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C
SELFIES: [C][O][C][/C][=C][Branch1][C][C][\C][=C][\C@H1][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Ring1][S][C]
InChI: InChI=1S/C21H36O4/c1-14(10-13-25-6)8-9-15-20(4)12-7-11-19(2,3)17(20)16(22)18(23)21(15,5)24/h8-10,15-18,22-24H,7,11-13H2,1-6H3/b9-8+,14-10-/t15-,16-,17+,18+,20-,21+/m1/s1
Topological polar surface area: 69.9
XLogP: 3.5
The molecule is an oxaspiro compound that is 1,7-dioxadispiro[5.1.5.2]pentadec-9-en-11-one substituted by hydroxy groups at positions 4 and 13 and a tridecyl group at position 2 (the (2R,4R,6S,8R,13S stereoisomer). It is isolated from the leaves of Amomum aculeatum and exhibits toxicity against some cancer cell lines like human lung carcinoma, hormone-dependent lung carcinoma and human breast carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an oxaspiro compound, an organic heterotricyclic compound, an enone and a spiroketal.
IUPAC name: (2R,4R,6S,8R,9S)-2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one
SMILES: CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CC[C@]3(C=CC(=O)C[C@@H]3O)O2)O1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C@@][Branch2][Ring1][Ring2][C][C][C@][Branch1][N][C][=C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][O][O][Ring1][N][O][Ring2][Ring1][C]
InChI: InChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-18-22(28)20-26(30-23)17-16-25(31-26)15-14-21(27)19-24(25)29/h14-15,22-24,28-29H,2-13,16-20H2,1H3/t22-,23-,24+,25+,26+/m1/s1
Topological polar surface area: 76.0
XLogP: 6.1
The molecule is a diarylmethane that is diphenylmethane substituted by hydroxy group at positions 2 and 2', methoxy groups st positions 3 and 3', and propyl groups at positions 5 and 5' respectively. It is a diarylmethane and a member of guaiacols. It derives from a hydride of a diphenylmethane.
IUPAC name: 2-[(2-hydroxy-3-methoxy-5-propylphenyl)methyl]-6-methoxy-4-propylphenol
SMILES: CCCc1cc(Cc2cc(CCC)cc(OC)c2O)c(O)c(OC)c1
SELFIES: [C][C][C][C][=C][C][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][Ring2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H28O4/c1-5-7-14-9-16(20(22)18(11-14)24-3)13-17-10-15(8-6-2)12-19(25-4)21(17)23/h9-12,22-23H,5-8,13H2,1-4H3
Topological polar surface area: 58.9
XLogP: 5.8
The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of diltiazem and hydrogen chloride. A calcium-channel blocker and vasodilator, it is used in the management of angina pectoris and hypertension. It has a role as an antihypertensive agent, a vasodilator agent and a calcium channel blocker. It contains a diltiazem(1+). It is an enantiomer of an ent-diltiazem hydrochloride.
IUPAC name: [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Ring1][P][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][O].[Cl]
InChI: InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1
Topological polar surface area: 84.4