introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.
IUPAC name: (5Z,8Z,12E)-11-hydroxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoate
SMILES: CCCCC[C@@H]1O[C@@H]1/C=C/C(O)C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@@H1][O][C@@H1][Ring1][Ring1][/C][=C][/C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+/t17?,18-,19+/m0/s1
Topological polar surface area: 72.9
XLogP: 4.6
The molecule is the stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2.
IUPAC name: tellurium-125
SMILES: [125Te]
SELFIES: [125Te]
InChI: InChI=1S/Te/i1-3
Topological polar surface area: 0.0
The molecule is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has a role as an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid.
IUPAC name: [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][=Branch1][=N][=C][C][C@H1][Ring1][=Branch1][C][C][=C][O][C][=Ring1][Branch1][C@@][Ring1][#C][Ring2][Ring1][O][C]
InChI: InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/s1
Topological polar surface area: 56.5
XLogP: 5.7
The molecule is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. It has a role as a carcinogenic agent, a mutagen, a teratogenic agent and an alkylating agent.
IUPAC name: 1-methyl-1-nitrosourea
SMILES: CN(N=O)C(=N)O
SELFIES: [C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=N][O]
InChI: InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)
Topological polar surface area: 75.8
XLogP: 0.0
The molecule is an indole phytoalexin that is indole substituted at position 3 by a 1,3-thiazol-2-yl group. It has a role as a metabolite. It is an indole phytoalexin and a member of 1,3-thiazoles.
IUPAC name: 2-(1H-indol-3-yl)-1,3-thiazole
SMILES: c1ccc2c(-c3nccs3)c[nH]c2c1
SELFIES: [C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][NH1][C][Ring1][#Branch2][=C][Ring1][=C]
InChI: InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H
Topological polar surface area: 56.9
XLogP: 2.7
The molecule is conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(1)-(5-phospho-D-ribosyl)glycinamide.
IUPAC name: [(2R,3S,4R)-5-[(2-azaniumylacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: NCC([O-])=NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][C][Branch1][C][O-1][=N][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1/t3-,5-,6-,7?/m1/s1
Topological polar surface area: 179.0
XLogP: -7.0
The molecule is the pyranose form of D-mannose 6-phosphate. It is a D-mannose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-mannopyranose 6-phosphate(2-).
IUPAC name: [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1
Topological polar surface area: 157.0
XLogP: -4.2
The molecule is an organic heterotricyclic compound found in Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an organic heterotricyclic compound, an aromatic ether, a cyclic ketone, a member of phenols, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
IUPAC name: (1S,8S,9R)-8-ethenyl-1,5-dihydroxy-4,9,10-trimethoxytricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraen-12-one
SMILES: C=C[C@H]1c2cc(O)c(OC)cc2[C@@]2(O)C[C@]1(OC)C(OC)=CC2=O
SELFIES: [C][=C][C@H1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C@@][Branch1][C][O][C][C@][Ring1][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][O][=O]
InChI: InChI=1S/C18H20O6/c1-5-11-10-6-13(19)14(22-2)7-12(10)17(21)9-18(11,24-4)16(23-3)8-15(17)20/h5-8,11,19,21H,1,9H2,2-4H3/t11-,17-,18+/m0/s1
Topological polar surface area: 85.2
XLogP: 1.0
The molecule is a long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It has a role as an antiviral agent. It is a long-chain primary fatty alcohol and a fatty alcohol 22:0. It derives from a hydride of a docosane.
IUPAC name: docosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
Topological polar surface area: 20.2
XLogP: 10.5
The molecule is a ketohexose bisphosphate that is D-fructofuranose carrying phosphate groups at positions 2 and 6. It derives from a D-fructofuranose.
IUPAC name: [(3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1OC(CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][Ring1][C][O][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
Topological polar surface area: 203.0
XLogP: -5.0
The molecule is an ADP-glycero-D-manno-heptose. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-D-glycero-D-manno-heptose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](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][Ring2][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1
Topological polar surface area: 332.0
XLogP: -6.8
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and chloro groups at positions 6 and 7. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
IUPAC name: 6,7-dichlorodibenzofuran-1-ol
SMILES: Oc1cccc2oc3c(Cl)c(Cl)ccc3c12
SELFIES: [O][C][=C][C][=C][C][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2][C][Ring1][#C][=Ring1][O]
InChI: InChI=1S/C12H6Cl2O2/c13-7-5-4-6-10-8(15)2-1-3-9(10)16-12(6)11(7)14/h1-5,15H
Topological polar surface area: 33.4
XLogP: 4.3
The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group. It derives from an acetonitrile.
IUPAC name: 2-(2-methylphenyl)acetonitrile
SMILES: Cc1ccccc1CC#N
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][#N]
InChI: InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3
Topological polar surface area: 23.8
XLogP: 2.1
The molecule is a tartrate salt obtained by reaction of rivastigmine with one equivalent of (R,R)-tartaric acid. A reversible cholinesterase inhibitor. It has a role as a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a neuroprotective agent. It contains a rivastigmine(1+).
IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
SMILES: CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
SELFIES: [C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#Branch2][C@H1][Branch1][C][C][N][Branch1][C][C][C][=C][Ring1][O].[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;1-,2-/m01/s1
Topological polar surface area: 148.0
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone.
IUPAC name: 2-(3,4-dihydroxyphenyl)-6-hydroxy-3,7-dimethoxy-4-oxochromen-5-olate
SMILES: COc1cc2oc(-c3ccc([O-])c(O)c3)c(OC)c(=O)c2c(O)c1O
SELFIES: [C][O][C][=C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=Ring1][P][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1
Topological polar surface area: 129.0
XLogP: 2.6
The molecule is a single-stranded DNA oligonucleotide comprised of two deoxyadenosine, one thymidine and three deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence TCAACC. It has a role as an antigen.
IUPAC name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][=N][Ring2][C@H1][C][C@H1][Branch2][N][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][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][C@@H1][Ring1][#C][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][C@@H1][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][C@@H1][Branch1][Ring1][C][O][O][Ring2][Branch2][O][C][=Branch1][C][=O][N][=C][Ring2][=Branch2][C][O]
InChI: InChI=1S/C57H74N21O33P5/c1-25-14-76(57(85)72-53(25)81)44-9-27(32(15-79)101-44)107-113(88,89)97-17-34-29(11-43(103-34)75-7-4-40(60)71-56(75)84)109-114(90,91)99-19-36-31(13-46(105-36)78-24-68-48-50(62)64-22-66-52(48)78)111-116(94,95)100-20-37-30(12-45(106-37)77-23-67-47-49(61)63-21-65-51(47)77)110-115(92,93)98-18-35-28(10-42(104-35)74-6-3-39(59)70-55(74)83)108-112(86,87)96-16-33-26(80)8-41(102-33)73-5-2-38(58)69-54(73)82/h2-7,14,21-24,26-37,41-46,79-80H,8-13,15-20H2,1H3,(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H2,58,69,82)(H2,59,70,83)(H2,60,71,84)(H2,61,63,65)(H2,62,64,66)(H,72,81,85)/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,41+,42+,43+,44+,45+,46+/m0/s1
Topological polar surface area: 739.0
XLogP: -11.6
The molecule is a carboxylic ester resulting from the formal condensation of phenylacetic acid with (3S)-3,7-dimethyloct-7-en-1-ol. It has a role as a flavouring agent. It is a carboxylic ester and an olefinic compound. It derives from a phenylacetic acid.
IUPAC name: [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate
SMILES: C=C(C)CCC[C@H](C)CCOC(=O)Cc1ccccc1
SELFIES: [C][=C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3/t16-/m0/s1
Topological polar surface area: 26.3
XLogP: 5.7
The molecule is a hydrate of nickel chloride containing nickel (in the +2 oxidation state), chloride and water moeities in the ratio 1:2:6. It has a role as a sensitiser. It contains a nickel dichloride.
IUPAC name: nickel(2+);dichloride;hexahydrate
SMILES: O.O.O.O.O.O.[Cl-].[Cl-].[Ni+2]
SELFIES: [O].[O].[O].[O].[O].[O].[Cl-1].[Cl-1].[Ni+2]
InChI: InChI=1S/2ClH.Ni.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2
Topological polar surface area: 6.0
The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of nine carbon atoms. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has a role as a plant metabolite and a volatile oil component. It derives from a hydride of a nonane.
IUPAC name: nonan-1-ol
SMILES: CCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
Topological polar surface area: 20.2
XLogP: 4.3
The molecule is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is an ether, a methanesulfonate ester and a member of 1-benzofurans.
IUPAC name: (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
SMILES: CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
SELFIES: [C][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring1][=C][Branch1][C][C][C]
InChI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
Topological polar surface area: 70.2
XLogP: 2.7
The molecule is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical.
IUPAC name: N,N-diethyl-3-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole-1-carboxamide
SMILES: CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=N][Ring1][P]
InChI: InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3
Topological polar surface area: 93.5
XLogP: 2.9
The molecule is a docosanoid that is (4Z,7Z,11E,13Z,16Z,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 10. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoate.
IUPAC name: (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosa-4,7,11,13,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-12-15-18-21(26-25)19-16-13-10-11-14-17-20-22(23)24/h3-4,6-7,9,11-16,18,21,25H,2,5,8,10,17,19-20H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+
Topological polar surface area: 66.8
XLogP: 5.1
The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid. It is a member of piperidines and a monocarboxylic acid amide.
IUPAC name: N-(1-methylpiperidin-4-yl)-N-phenylpropanamide
SMILES: CCC(=O)N(c1ccccc1)C1CCN(C)CC1
SELFIES: [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H22N2O/c1-3-15(18)17(13-7-5-4-6-8-13)14-9-11-16(2)12-10-14/h4-8,14H,3,9-12H2,1-2H3
Topological polar surface area: 23.6
XLogP: 2.1
The molecule is a 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group. It has a role as a food acidity regulator and a fundamental metabolite. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a malate(2-) and a malate.
IUPAC name: 2-hydroxybutanedioic acid
SMILES: O=C(O)CC(O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
Topological polar surface area: 94.8
XLogP: -1.3
The molecule is a glucosaminoglycan consisting of L-asparagine having the heptasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position It is a N(4)-glycosyl-L-asparagine, a glucosamine oligosaccharide and a glucosaminoglycan. It derives from an alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.
IUPAC name: (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
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]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1N=C(O)C[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][#Branch1][O][C@@H1][O][C@H1][Branch2][Branch1][#C][C][O][C@H1][O][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@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][Ring2][Ring1][S][O][C@@H1][Branch1][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][Ring2][Branch1][=Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][P][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][=Branch1][#C][N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C50H84N4O38/c1-11(60)52-22-29(68)39(17(7-58)82-43(22)54-21(62)3-13(51)44(78)79)89-45-23(53-12(2)61)30(69)40(18(8-59)86-45)90-50-38(77)42(92-49-36(75)33(72)26(65)16(6-57)85-49)28(67)20(88-50)10-81-47-37(76)41(91-48-35(74)32(71)25(64)15(5-56)84-48)27(66)19(87-47)9-80-46-34(73)31(70)24(63)14(4-55)83-46/h13-20,22-43,45-50,55-59,63-77H,3-10,51H2,1-2H3,(H,52,60)(H,53,61)(H,54,62)(H,78,79)/t13-,14+,15+,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43+,45-,46-,47-,48+,49+,50-/m0/s1
Topological polar surface area: 675.0
XLogP: -17.5
The molecule is a hydrate that is the trihydrate form of scopolamine hydrobromide. It has a role as a mydriatic agent, a muscarinic antagonist, an anaesthesia adjuvant, an antispasmodic drug and an antiemetic. It contains a scopolamine hydrobromide (anhydrous).
IUPAC name: [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
SMILES: Br.CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O
SELFIES: [Br].[C][N][C@@H1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2].[O].[O].[O]
InChI: InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11?,12-,13-,14+,15-,16+;;;;/m1..../s1
Topological polar surface area: 65.3
The molecule is a organophosphonate oxoanion obtained by deprotonation of the carboxy and one of the ohopsphonate OH groups of phosphonoformic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphonate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a phosphonoformic acid. It is a conjugate acid of a phosphonatoformate.
IUPAC name: [hydroxy(oxido)phosphoryl]formate
SMILES: O=C([O-])P(=O)([O-])O
SELFIES: [O][=C][Branch1][C][O-1][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-2
Topological polar surface area: 101.0
XLogP: -1.2
The molecule is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. It has a role as a carotogenesis inhibitor, an antioxidant, an EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor and an antifungal agrochemical. It is an aromatic amine, a secondary amino compound and a bridged diphenyl fungicide.
IUPAC name: N-phenylaniline
SMILES: c1ccc(Nc2ccccc2)cc1
SELFIES: [C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
Topological polar surface area: 12.0
XLogP: 3.5