text stringlengths 162 2.61k | input stringlengths 162 2.61k | output stringclasses 1
value | answer_choices sequencelengths 0 0 | correct_output_index float64 |
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The molecule with the SMILES CCCCC[C@H]1[C@H](O1)/C=C/C(C/C=C\\C/C=C\\CCCC(=O)[O-])O can be described as:
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 i... | The molecule with the SMILES CCCCC[C@H]1[C@H](O1)/C=C/C(C/C=C\\C/C=C\\CCCC(=O)[O-])O can be described as:
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 i... | [] | null | |
The molecule with the SMILES representation of [125Te] can be described by:
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. | The molecule with the SMILES representation of [125Te] can be described by:
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. | [] | null | |
The molecule with the SMILES representation of CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C can be described by:
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... | The molecule with the SMILES representation of CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C can be described by:
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... | [] | null | |
The molecule with the SMILES CN(C(=O)N)N=O can be described as:
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. | The molecule with the SMILES CN(C(=O)N)N=O can be described as:
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. | [] | null | |
The molecule with the SMILES representation of C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3 can be described by:
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. | The molecule with the SMILES representation of C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3 can be described by:
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. | [] | null | |
The molecule with the SMILES C([C@@H]1[C@H]([C@H](C(O1)NC(=O)C[NH3+])O)O)OP(=O)([O-])[O-] can be described by:
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)gly... | The molecule with the SMILES C([C@@H]1[C@H]([C@H](C(O1)NC(=O)C[NH3+])O)O)OP(=O)([O-])[O-] can be described by:
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)gly... | [] | null | |
The molecule with the SMILES representation of C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O can be described by:
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-). | The molecule with the SMILES representation of C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O can be described by:
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-). | [] | null | |
The molecule with the SMILES representation of COC1=CC(=O)[C@@]2(C[C@]1([C@H](C3=CC(=C(C=C32)OC)O)C=C)OC)O can be described as:
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 aromati... | The molecule with the SMILES representation of COC1=CC(=O)[C@@]2(C[C@]1([C@H](C3=CC(=C(C=C32)OC)O)C=C)OC)O can be described as:
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 aromati... | [] | null | |
The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCCCCCCO can be described by:
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... | The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCCCCCCO can be described by:
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... | [] | null | |
The molecule with the SMILES representation of C([C@@H]1[C@H]([C@@H](C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O can be described as:
The molecule is a ketohexose bisphosphate that is D-fructofuranose carrying phosphate groups at positions 2 and 6. It derives from a D-fructofuranose. | The molecule with the SMILES representation of C([C@@H]1[C@H]([C@@H](C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O can be described as:
The molecule is a ketohexose bisphosphate that is D-fructofuranose carrying phosphate groups at positions 2 and 6. It derives from a D-fructofuranose. | [] | null | |
The molecule with the SMILES C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N can be described by:
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-man... | The molecule with the SMILES C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N can be described by:
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-man... | [] | null | |
The molecule with the SMILES C1=CC(=C2C3=C(C(=C(C=C3)Cl)Cl)OC2=C1)O can be described as:
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... | The molecule with the SMILES C1=CC(=C2C3=C(C(=C(C=C3)Cl)Cl)OC2=C1)O can be described as:
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... | [] | null | |
The molecule with the SMILES CC1=CC=CC=C1CC#N can be described by:
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. | The molecule with the SMILES CC1=CC=CC=C1CC#N can be described by:
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. | [] | null | |
The molecule with the SMILES CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O can be described by:
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.... | The molecule with the SMILES CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O can be described by:
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.... | [] | null | |
The molecule with the SMILES COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)[O-])O can be described by:
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 ... | The molecule with the SMILES COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)[O-])O can be described by:
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 ... | [] | null | |
The molecule with the SMILES representation of CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C(N=CN=C19)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@... | The molecule with the SMILES representation of CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C(N=CN=C19)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@... | [] | null | |
The molecule with the SMILES representation of C[C@@H](CCCC(=C)C)CCOC(=O)CC1=CC=CC=C1 can be described by:
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 com... | The molecule with the SMILES representation of C[C@@H](CCCC(=C)C)CCOC(=O)CC1=CC=CC=C1 can be described by:
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 com... | [] | null | |
The molecule with the SMILES representation of O.O.O.O.O.O.[Cl-].[Cl-].[Ni+2] can be described as:
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. | The molecule with the SMILES representation of O.O.O.O.O.O.[Cl-].[Cl-].[Ni+2] can be described as:
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. | [] | null | |
The molecule with the SMILES representation of CCCCCCCCCO can be described as:
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 me... | The molecule with the SMILES representation of CCCCCCCCCO can be described as:
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 me... | [] | null | |
The molecule with the SMILES representation of CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C can be described as:
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, ... | The molecule with the SMILES representation of CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C can be described as:
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, ... | [] | null | |
The molecule with the SMILES representation of CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)C)C can be described as:
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. | The molecule with the SMILES representation of CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)C)C can be described as:
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. | [] | null | |
The molecule with the SMILES representation of CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CCC(=O)O)OO can be described as:
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 fa... | The molecule with the SMILES representation of CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CCC(=O)O)OO can be described as:
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 fa... | [] | null | |
The molecule with the SMILES CCC(=O)N(C1CCN(CC1)C)C2=CC=CC=C2 can be described as:
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. | The molecule with the SMILES CCC(=O)N(C1CCN(CC1)C)C2=CC=CC=C2 can be described as:
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. | [] | null | |
The molecule with the SMILES C(C(C(=O)O)O)C(=O)O can be described as:
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-hydroxydicarboxyli... | The molecule with the SMILES C(C(C(=O)O)O)C(=O)O can be described as:
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-hydroxydicarboxyli... | [] | null | |
The molecule with the SMILES representation of CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O... | The molecule with the SMILES representation of CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O... | [] | null | |
The molecule with the SMILES CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.Br can be described by:
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 ... | The molecule with the SMILES CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.Br can be described by:
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 ... | [] | null | |
The molecule with the SMILES representation of C(=O)([O-])P(=O)(O)[O-] can be described as:
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... | The molecule with the SMILES representation of C(=O)([O-])P(=O)(O)[O-] can be described as:
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... | [] | null | |
The molecule with the SMILES C1=CC=C(C=C1)NC2=CC=CC=C2 can be described as:
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 rol... | The molecule with the SMILES C1=CC=C(C=C1)NC2=CC=CC=C2 can be described as:
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 rol... | [] | null | |
The molecule with the SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+] can be described by:
The molecule is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-yliden... | The molecule with the SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+] can be described by:
The molecule is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-yliden... | [] | null | |
The molecule with the SMILES representation of C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C can be described as:
The molecule is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and b... | The molecule with the SMILES representation of C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C can be described as:
The molecule is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and b... | [] | null | |
The molecule with the SMILES representation of C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N can be described as:
The molecule is a 2',3'-cyclic purine nucleotide that is GMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. ... | The molecule with the SMILES representation of C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N can be described as:
The molecule is a 2',3'-cyclic purine nucleotide that is GMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. ... | [] | null | |
The molecule with the SMILES C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)C)O)O)O)O)O can be described as:
The molecule is a branched amino tetrasaccharide consisting of N-acetyl-glucosamine at the red... | The molecule with the SMILES C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)C)O)O)O)O)O can be described as:
The molecule is a branched amino tetrasaccharide consisting of N-acetyl-glucosamine at the red... | [] | null | |
The molecule with the SMILES representation of CC1=CCC(CC1=O)C(=C)C can be described as:
The molecule is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical an... | The molecule with the SMILES representation of CC1=CCC(CC1=O)C(=C)C can be described as:
The molecule is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical an... | [] | null | |
The molecule with the SMILES CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)O)C(=O)OC can be described by:
The molecule is a member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has a role as a bacterial metabol... | The molecule with the SMILES CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)O)C(=O)OC can be described by:
The molecule is a member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has a role as a bacterial metabol... | [] | null | |
The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O can be described by:
The molecule is a 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has a role as a human metabolite. | The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O can be described by:
The molecule is a 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has a role as a human metabolite. | [] | null | |
The molecule with the SMILES COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O)O can be described by:
The molecule is a monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has a role as a plant metabolite. It is a pentahydroxyflavone and a monomethoxyflav... | The molecule with the SMILES COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O)O can be described by:
The molecule is a monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has a role as a plant metabolite. It is a pentahydroxyflavone and a monomethoxyflav... | [] | null | |
The molecule with the SMILES representation of C([C@@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O can be described as:
The molecule is a ribulose 5-phosphate. It has a role as an Escherichia coli metabolite. It derives from a L-ribulose. It is a conjugate acid of a L-ribulose 5-phosphate(2-). | The molecule with the SMILES representation of C([C@@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O can be described as:
The molecule is a ribulose 5-phosphate. It has a role as an Escherichia coli metabolite. It derives from a L-ribulose. It is a conjugate acid of a L-ribulose 5-phosphate(2-). | [] | null | |
The molecule with the SMILES C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O can be described by:
The molecule is a glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has a role... | The molecule with the SMILES C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O can be described by:
The molecule is a glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has a role... | [] | null | |
The molecule with the SMILES representation of C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O can be described as:
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and... | The molecule with the SMILES representation of C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O can be described as:
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and... | [] | null | |
The molecule with the SMILES representation of C[C@]12CC=C3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)([C@@H](CC(=O)C3(C)C)O)C can be described by:
The molecule is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cyste... | The molecule with the SMILES representation of C[C@]12CC=C3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)([C@@H](CC(=O)C3(C)C)O)C can be described by:
The molecule is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cyste... | [] | null | |
The molecule with the SMILES representation of COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O can be described by:
The molecule is a beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as ... | The molecule with the SMILES representation of COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O can be described by:
The molecule is a beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as ... | [] | null | |
The molecule with the SMILES representation of C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O can be described by:
The molecule is a C20-gibberellin. It has a role as a plant metabolite. It is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A19(2-). | The molecule with the SMILES representation of C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O can be described by:
The molecule is a C20-gibberellin. It has a role as a plant metabolite. It is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A19(2-). | [] | null | |
The molecule with the SMILES CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O can be described as:
The molecule is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It ... | The molecule with the SMILES CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O can be described as:
The molecule is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It ... | [] | null | |
The molecule with the SMILES CC/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC[C@@H]1[C@](O1)(C)CC can be described as:
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of juvenile hormone I carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fa... | The molecule with the SMILES CC/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC[C@@H]1[C@](O1)(C)CC can be described as:
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of juvenile hormone I carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fa... | [] | null | |
The molecule with the SMILES representation of C[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@H](C)C[C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)C)C can be described by:
The molecule is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying additional meth... | The molecule with the SMILES representation of C[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@H](C)C[C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)C)C can be described by:
The molecule is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying additional meth... | [] | null | |
The molecule with the SMILES representation of C[C@@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N can be described by:
The molecule is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a r... | The molecule with the SMILES representation of C[C@@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N can be described by:
The molecule is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a r... | [] | null | |
The molecule with the SMILES CC1=CC(=CC(=C1C2=C(C3=C(C=C2O)OC4=CC(=O)C(=C(C4=N3)C)C5=C(C=C(C=C5C)O)O)C)O)O can be described as:
The molecule is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional hydroxy substituent at position 7 as well as two 2,4-dihydroxy-6-methylphe... | The molecule with the SMILES CC1=CC(=CC(=C1C2=C(C3=C(C=C2O)OC4=CC(=O)C(=C(C4=N3)C)C5=C(C=C(C=C5C)O)O)C)O)O can be described as:
The molecule is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional hydroxy substituent at position 7 as well as two 2,4-dihydroxy-6-methylphe... | [] | null | |
The molecule with the SMILES CN(C)C1CSSSC1 can be described by:
The molecule is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxal... | The molecule with the SMILES CN(C)C1CSSSC1 can be described by:
The molecule is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxal... | [] | null | |
The molecule with the SMILES C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O can be described by:
The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-gluco... | The molecule with the SMILES C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O can be described by:
The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-gluco... | [] | null | |
The molecule with the SMILES CC(=O)OCCCC1=CC=CC=C1 can be described as:
The molecule is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester. | The molecule with the SMILES CC(=O)OCCCC1=CC=CC=C1 can be described as:
The molecule is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester. | [] | null | |
The molecule with the SMILES C(C(=O)[C@H](C(=O)[O-])O)OP(=O)([O-])[O-] can be described by:
The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic a... | The molecule with the SMILES C(C(=O)[C@H](C(=O)[O-])O)OP(=O)([O-])[O-] can be described by:
The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic a... | [] | null | |
The molecule with the SMILES CCCCC/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O)O can be described by:
The molecule is an oxylipin that is the 15-hydoxy derivative of (6Z,9Z,12Z,16E,18Z)-tetracosa-6,9,12,16,18-pentaenoic acid. Isolated from soft cora Sinularia numerosa, it exhibits anti-angiogenic activity. It has a rol... | The molecule with the SMILES CCCCC/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O)O can be described by:
The molecule is an oxylipin that is the 15-hydoxy derivative of (6Z,9Z,12Z,16E,18Z)-tetracosa-6,9,12,16,18-pentaenoic acid. Isolated from soft cora Sinularia numerosa, it exhibits anti-angiogenic activity. It has a rol... | [] | null | |
The molecule with the SMILES CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O can be described by:
The molecule is a 1-acyl-sn-glycerol 3-phosphate having linoleyl (9Z,12Z-octadecadienoyl) as the 1-O-acyl group. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phosphate(2-). | The molecule with the SMILES CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O can be described by:
The molecule is a 1-acyl-sn-glycerol 3-phosphate having linoleyl (9Z,12Z-octadecadienoyl) as the 1-O-acyl group. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phosphate(2-). | [] | null | |
The molecule with the SMILES representation of CCCCCCCC(=O)CC can be described as:
The molecule is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a food additive and a metabolite. It derives from a hydride of a decane. | The molecule with the SMILES representation of CCCCCCCC(=O)CC can be described as:
The molecule is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a food additive and a metabolite. It derives from a hydride of a decane. | [] | null | |
The molecule with the SMILES C1=CC(=C(C(=C1Cl)C(=O)O)Cl)Cl can be described as:
The molecule is a chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various cereal crops.... | The molecule with the SMILES C1=CC(=C(C(=C1Cl)C(=O)O)Cl)Cl can be described as:
The molecule is a chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various cereal crops.... | [] | null | |
The molecule with the SMILES C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O can be described by:
The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-proline units joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-t... | The molecule with the SMILES C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O can be described by:
The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-proline units joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-t... | [] | null | |
The molecule with the SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(CO)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O can be described by:
The molecule is a pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy substituents at positi... | The molecule with the SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(CO)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O can be described by:
The molecule is a pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy substituents at positi... | [] | null | |
The molecule with the SMILES C([C@@H]([C@@H](CS(=O)(=O)O)O)O)C(=O)C(=O)O can be described by:
The molecule is a carbohydrate sulfonate that is 3-deoxy-D-erythro-hex-2-ulosonic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohyd... | The molecule with the SMILES C([C@@H]([C@@H](CS(=O)(=O)O)O)O)C(=O)C(=O)O can be described by:
The molecule is a carbohydrate sulfonate that is 3-deoxy-D-erythro-hex-2-ulosonic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohyd... | [] | null | |
The molecule with the SMILES representation of C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)(O)O can be described by:
The molecule is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of an aldehydo-D-arabinose 5-phosphate(2-). | The molecule with the SMILES representation of C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)(O)O can be described by:
The molecule is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of an aldehydo-D-arabinose 5-phosphate(2-). | [] | null | |
The molecule with the SMILES CCC/C=C/C=C/C=C/CCC1=CC=C(O1)OC(=O)O can be described by:
The molecule is a carbonate ester resulting from the formal condensation of the hydroxy group of 5-(undeca-3,5,7-trien-1-yl)furan-2-ol with one of the hydroxy groups of carbonic acid. A metabolite of the endophytic fungus Emericellas... | The molecule with the SMILES CCC/C=C/C=C/C=C/CCC1=CC=C(O1)OC(=O)O can be described by:
The molecule is a carbonate ester resulting from the formal condensation of the hydroxy group of 5-(undeca-3,5,7-trien-1-yl)furan-2-ol with one of the hydroxy groups of carbonic acid. A metabolite of the endophytic fungus Emericellas... | [] | null | |
The molecule with the SMILES CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)CO)O)O can be described by:
The molecule is an amino disaccharide comprised of 2-acetamido-beta-D-glucopyranose linked (1->4) to beta-D-mannopyranose. It is an amino disaccharide, a member of acetamides and a ... | The molecule with the SMILES CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)CO)O)O can be described by:
The molecule is an amino disaccharide comprised of 2-acetamido-beta-D-glucopyranose linked (1->4) to beta-D-mannopyranose. It is an amino disaccharide, a member of acetamides and a ... | [] | null | |
The molecule with the SMILES C[C@@H]1CC[C@H]2[C@H]1[C@](C3=CC(O[C@@]3([C@@H]2C)O)(C)C)(C(=O)[C@@H](C)CC[C@@H]4C(=CC(=O)O4)C)O can be described as:
The molecule is a natural product found in Leucosceptrum canum. It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibito... | The molecule with the SMILES C[C@@H]1CC[C@H]2[C@H]1[C@](C3=CC(O[C@@]3([C@@H]2C)O)(C)C)(C(=O)[C@@H](C)CC[C@@H]4C(=CC(=O)O4)C)O can be described as:
The molecule is a natural product found in Leucosceptrum canum. It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibito... | [] | null | |
The molecule with the SMILES representation of CCCCCCCCCCCCCC[C@@H](C(=O)[O-])O can be described by:
The molecule is the S-enantiomer of 2-hydroxypalmitate. It is a conjugate base of a (S)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (R)-2-hydroxyhexadecanoate. | The molecule with the SMILES representation of CCCCCCCCCCCCCC[C@@H](C(=O)[O-])O can be described by:
The molecule is the S-enantiomer of 2-hydroxypalmitate. It is a conjugate base of a (S)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (R)-2-hydroxyhexadecanoate. | [] | null | |
The molecule with the SMILES CCCCCCCC/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O can be described as:
The molecule is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy ... | The molecule with the SMILES CCCCCCCC/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O can be described as:
The molecule is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy ... | [] | null | |
The molecule with the SMILES representation of CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)O)N)OC)SC2)C(=O)O can be described as:
The molecule is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido side-group... | The molecule with the SMILES representation of CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)O)N)OC)SC2)C(=O)O can be described as:
The molecule is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido side-group... | [] | null | |
The molecule with the SMILES C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)O)\\C)\\C can be described as:
The molecule is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which two of the terminal methyl groups have been oxidised to carboxy groups. It has a role as a bacte... | The molecule with the SMILES C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)O)\\C)\\C can be described as:
The molecule is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which two of the terminal methyl groups have been oxidised to carboxy groups. It has a role as a bacte... | [] | null | |
The molecule with the SMILES CCO.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)[NH+](C)C)O.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)[NH+](C)C)O.O.[Cl-].[Cl-] can be described as:
The molecule is the hemiethanolate hemihydrate of doxy... | The molecule with the SMILES CCO.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)[NH+](C)C)O.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)[NH+](C)C)O.O.[Cl-].[Cl-] can be described as:
The molecule is the hemiethanolate hemihydrate of doxy... | [] | null | |
The molecule with the SMILES representation of COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O can be described as:
The molecule is a trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhi... | The molecule with the SMILES representation of COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O can be described as:
The molecule is a trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhi... | [] | null | |
The molecule with the SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)OO can be described by:
The molecule is a prostaglandins G. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a prostaglandin G2(1-). | The molecule with the SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)OO can be described by:
The molecule is a prostaglandins G. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a prostaglandin G2(1-). | [] | null | |
The molecule with the SMILES representation of CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C can be described as:
The molecule is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent ca... | The molecule with the SMILES representation of CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C can be described as:
The molecule is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent ca... | [] | null | |
The molecule with the SMILES C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C can be described by:
The molecule is a steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a con... | The molecule with the SMILES C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C can be described by:
The molecule is a steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a con... | [] | null | |
The molecule with the SMILES representation of CC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC3=CC=CC=C3 can be described as:
The molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group. It is a penicillin and a penicillin allergen. It is a conjugate acid... | The molecule with the SMILES representation of CC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC3=CC=CC=C3 can be described as:
The molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group. It is a penicillin and a penicillin allergen. It is a conjugate acid... | [] | null | |
The molecule with the SMILES representation of CN=C(N)NCCC[C@@H](C(=O)O)N can be described by:
The molecule is a L-arginine derivative with a N(omega)-methyl substituent. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid and a L-arginine derivative. It is a conjugate acid of a N(omega)-methyl-L-argin... | The molecule with the SMILES representation of CN=C(N)NCCC[C@@H](C(=O)O)N can be described by:
The molecule is a L-arginine derivative with a N(omega)-methyl substituent. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid and a L-arginine derivative. It is a conjugate acid of a N(omega)-methyl-L-argin... | [] | null | |
The molecule with the SMILES COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC can be described as:
The molecule is a carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritic... | The molecule with the SMILES COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC can be described as:
The molecule is a carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritic... | [] | null | |
The molecule with the SMILES C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C can be described as:
The molecule is the steroid sulfate of taurolithocholic acid. It has a role as a human metabolite. It derives from a taurolithocholic acid. It is a conjugate acid o... | The molecule with the SMILES C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C can be described as:
The molecule is the steroid sulfate of taurolithocholic acid. It has a role as a human metabolite. It derives from a taurolithocholic acid. It is a conjugate acid o... | [] | null | |
The molecule with the SMILES CCCCCC/C=C\\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)[O-].[Na+] can be described as:
The molecule is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase ... | The molecule with the SMILES CCCCCC/C=C\\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)[O-].[Na+] can be described as:
The molecule is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase ... | [] | null | |
The molecule with the SMILES CCC(=O)/C=C/C=C/C(=C/C=C/C=C/C1=CC=CC=C1)/C can be described as:
The molecule is an enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Aspergillus nig... | The molecule with the SMILES CCC(=O)/C=C/C=C/C(=C/C=C/C=C/C1=CC=CC=C1)/C can be described as:
The molecule is an enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Aspergillus nig... | [] | null | |
The molecule with the SMILES CCCCCC(C(C/C=C\\CCCCCCCC(=O)[O-])O)O can be described as:
The molecule is a monounsaturated fatty acid anion that is the conjugate base of 12,13-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated... | The molecule with the SMILES CCCCCC(C(C/C=C\\CCCCCCCC(=O)[O-])O)O can be described as:
The molecule is a monounsaturated fatty acid anion that is the conjugate base of 12,13-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated... | [] | null | |
The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O can be described by:
The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as icosanoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:0. It ... | The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O can be described by:
The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as icosanoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:0. It ... | [] | null | |
The molecule with the SMILES representation of CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-] can be described by:
The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (13Z,16Z)-docosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturate... | The molecule with the SMILES representation of CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-] can be described by:
The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (13Z,16Z)-docosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturate... | [] | null | |
The molecule with the SMILES representation of CC[NH3+].[N+](=O)([O-])[O-] can be described by:
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room tem... | The molecule with the SMILES representation of CC[NH3+].[N+](=O)([O-])[O-] can be described by:
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room tem... | [] | null | |
The molecule with the SMILES representation of C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 can be described by:
The molecule is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-alanine. It is an indoleacetic acid amide conjugate and a N-acyl-L-alanine. | The molecule with the SMILES representation of C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 can be described by:
The molecule is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-alanine. It is an indoleacetic acid amide conjugate and a N-acyl-L-alanine. | [] | null | |
The molecule with the SMILES representation of CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O can be described by:
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A... | The molecule with the SMILES representation of CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O can be described by:
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A... | [] | null | |
The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O can be described as:
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. | The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O can be described as:
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. | [] | null | |
The molecule with the SMILES C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O.[Na+].[Na+] can be described as:
The molecule is an organic sodium salt that is 2,7-dibromo-4-hydroxymercurifluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resul... | The molecule with the SMILES C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O.[Na+].[Na+] can be described as:
The molecule is an organic sodium salt that is 2,7-dibromo-4-hydroxymercurifluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resul... | [] | null | |
The molecule with the SMILES representation of CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O can be described by:
The molecule is a long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase)... | The molecule with the SMILES representation of CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O can be described by:
The molecule is a long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase)... | [] | null | |
The molecule with the SMILES C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O can be described by:
The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has a role as a metabolite, an anti... | The molecule with the SMILES C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O can be described by:
The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has a role as a metabolite, an anti... | [] | null | |
The molecule with the SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O can be described by:
The molecule is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respect... | The molecule with the SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O can be described by:
The molecule is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respect... | [] | null | |
The molecule with the SMILES representation of CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O can be described as:
The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xen... | The molecule with the SMILES representation of CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O can be described as:
The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xen... | [] | null | |
The molecule with the SMILES C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)CO)O)O)OP(=O)(O)O can be described as:
The molecule is an N-acyl-D-glucosamine phosphate in which the N-acyl group is specified as glycoloyl and the phosphate group is located at position 6. An intermediate in the N-glycolylneuraminic acid (Neu5Gc) d... | The molecule with the SMILES C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)CO)O)O)OP(=O)(O)O can be described as:
The molecule is an N-acyl-D-glucosamine phosphate in which the N-acyl group is specified as glycoloyl and the phosphate group is located at position 6. An intermediate in the N-glycolylneuraminic acid (Neu5Gc) d... | [] | null | |
The molecule with the SMILES CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C can be described as:
The molecule is an O-acylcarnitine having (7Z,10Z,13Z,16Z)-docosatetraenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine. | The molecule with the SMILES CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C can be described as:
The molecule is an O-acylcarnitine having (7Z,10Z,13Z,16Z)-docosatetraenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine. | [] | null | |
The molecule with the SMILES C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O can be described as:
The molecule is a cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has a role as a cross-linking reagent and an allergen. It is a cyclic dicarboxylic anhydride and a tetrach... | The molecule with the SMILES C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O can be described as:
The molecule is a cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has a role as a cross-linking reagent and an allergen. It is a cyclic dicarboxylic anhydride and a tetrach... | [] | null | |
The molecule with the SMILES representation of CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O can be described as:
The molecule is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is a conjugate base of a N(2),N(2),N(7)-tri... | The molecule with the SMILES representation of CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O can be described as:
The molecule is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is a conjugate base of a N(2),N(2),N(7)-tri... | [] | null | |
The molecule with the SMILES representation of C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O can be described as:
The molecule is a guanidinium salt obtained by combining propamidine with two molar equivalents of isethionic acid. Used for the treatment of minor eye or eyelid infections, su... | The molecule with the SMILES representation of C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O can be described as:
The molecule is a guanidinium salt obtained by combining propamidine with two molar equivalents of isethionic acid. Used for the treatment of minor eye or eyelid infections, su... | [] | null | |
The molecule with the SMILES C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO.C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO.OS(=O)(=O)O can be described as:
The molecule is an azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir. It derives from an abacav... | The molecule with the SMILES C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO.C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO.OS(=O)(=O)O can be described as:
The molecule is an azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir. It derives from an abacav... | [] | null | |
The molecule with the SMILES CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC can be described by:
The molecule is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z)-eicosenoyl respectively. It derives from an icosanoic ac... | The molecule with the SMILES CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC can be described by:
The molecule is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z)-eicosenoyl respectively. It derives from an icosanoic ac... | [] | null | |
The molecule with the SMILES representation of CCCOC(=O)C can be described as:
The molecule is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It derives from a propan-1-ol. | The molecule with the SMILES representation of CCCOC(=O)C can be described as:
The molecule is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It derives from a propan-1-ol. | [] | null | |
The molecule with the SMILES CCC(C)C(C(=O)[O-])O can be described as:
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-3-methylpentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain fatty acid anion, a 2-hydroxy fatty acid anio... | The molecule with the SMILES CCC(C)C(C(=O)[O-])O can be described as:
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-3-methylpentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain fatty acid anion, a 2-hydroxy fatty acid anio... | [] | null | |
The molecule with the SMILES CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl can be described as:
The molecule is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2... | The molecule with the SMILES CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl can be described as:
The molecule is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2... | [] | null | |
The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)N)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O can be desc... | The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)N)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O can be desc... | [] | null |
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Dataset Details
Dataset Description
A dataset of pairs of natural language descriptions and SMILEs.
- Curated by:
- License: CC BY 4.0
Dataset Sources
- Original Text2Mol paper which introduced the chebi_20 dataset.
- Text2Mol original data repository on GitHub.
- Hugging Face dataset uploaded to the OpenBioML organisation.
Citation
BibTeX:
@inproceedings{edwards2021text2mol,
title={Text2Mol: Cross-Modal Molecule Retrieval with Natural Language Queries},
author={Edwards, Carl and Zhai, ChengXiang and Ji, Heng},
booktitle={Proceedings of the 2021 Conference on Empirical Methods in Natural Language Processing},
pages={595--607},
year={2021},
url = {https://aclanthology.org/2021.emnlp-main.47/}
}
@inproceedings{edwards-etal-2022-translation,
title = "Translation between Molecules and Natural Language",
author = "Edwards, Carl and
Lai, Tuan and
Ros, Kevin and
Honke, Garrett and
Cho, Kyunghyun and
Ji, Heng",
booktitle = "Proceedings of the 2022 Conference on Empirical Methods in Natural Language Processing",
month = dec,
year = "2022",
address = "Abu Dhabi, United Arab Emirates",
publisher = "Association for Computational Linguistics",
url = "https://aclanthology.org/2022.emnlp-main.26",
pages = "375--413",
abstract = "We present MolT5 - a self-supervised learning framework for pretraining models on a vast amount of unlabeled natural language text and molecule strings. MolT5 allows for new, useful, and challenging analogs of traditional vision-language tasks, such as molecule captioning and text-based de novo molecule generation (altogether: translation between molecules and language), which we explore for the first time. Since MolT5 pretrains models on single-modal data, it helps overcome the chemistry domain shortcoming of data scarcity. Furthermore, we consider several metrics, including a new cross-modal embedding-based metric, to evaluate the tasks of molecule captioning and text-based molecule generation. Our results show that MolT5-based models are able to generate outputs, both molecules and captions, which in many cases are high quality.",
}
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