blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA.
Molecule SMILES: O=C1CC=C2[C@H]3C[C@H]4[C@@]5(CC[N+]4([O-])C/C3=C/CO)c3ccccc3N1[C@@H]25
Description: The molecule is a monoterpenoid indole alkaloid with formula C21H22N2O3, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol and a tertiary amine oxide.
Molecule SMILES: O=[N+]([O-])OCCN=C(O)c1cccnc1
Description: The molecule is a pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has a role as a vasodilator agent and a potassium channel opener. It is a pyridinecarboxamide and a nitrate ester. It derives from a nicotinamide.
Molecule SMILES: CCCCCCCCCCCCCCCC(=O)OCCC(C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
Description: The molecule is an acyldolichol obtained by formal condensation of the hydroxy group of dolichol with the carboxy group of palmitic (hexadecanoic) acid. It has a role as a mammalian metabolite. It is an acyldolichol and a hexadecanoate ester.
Molecule SMILES: CC/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-])OO
Description: The molecule is a docosanoid anion that is the conjugate base of 17-HPDoPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid.
Molecule SMILES: [C-]#[N+]/C=C/c1ccc(O[C@H]2O[C@@H](C)[C@@H](N=C(C)O)[C@@H](O)[C@@H]2O)cc1
Description: The molecule is an isocyanide that is the 4-acetamido-4,6-dideoxy-beta-L-galactopyranoside of p-[(E)-2-isocyanovinyl]phenol. Produced by the gram-negative insect pathogens, Xenorhabdus nematophila and Photorhabdus luminescens, it is a potent nanomolar-level inhibitor of phenoloxidase, a key component of the insect's innate immune system. It has a role as a bacterial metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an isocyanide, a member of acetamides and an olefinic compound.
Molecule SMILES: C[C@@H]1O[C@@H](O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is a glycosyl alditol consisting of alpha-L-fucopyranose and D-glucitol residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-fucose and a D-glucitol.
Molecule SMILES: O=C(O)[C@H](O)Cc1ccccc1
Description: The molecule is a 3-phenyllactic acid that has (R)-configuration at the 2 position. It is a 3-phenyllactic acid and a (2R)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (R)-3-phenyllactate. It is an enantiomer of a (S)-3-phenyllactic acid.
Molecule SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)C(F)(F)F
Description: The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a nitrile, a member of (trifluoromethyl)benzenes and a sulfone.
Molecule SMILES: CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1
Description: The molecule is a pyrroloquinoxaline that is pyrrolo[1,2-a]quinoxaline bearing additional 4-methylpiperazin-1-yl and trifluoromethyl substituents at positions 4 and 7 respectively. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist. It is a N-arylpiperazine, an organofluorine compound and a pyrroloquinoxaline.
Molecule SMILES: Cc1cccc2c(C(=O)O)cccc12
Description: The molecule is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-methyl-1-naphthoate.
Molecule SMILES: [I-].[Na+]
Description: The molecule is a metal iodide salt with a Na(+) counterion. It is an inorganic sodium salt and an iodide salt.
Molecule SMILES: CC(C)CCCCCCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (E)-isopentadec-2-enoyl-CoA. Major species at pH 7.3. It is a conjugate base of an (E)-isopentadec-2-enoyl-CoA.
Molecule SMILES: COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(O)c1
Description: The molecule is a para-terphenyl that is the 3-hydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene. It derives from a terphenyllin.
Molecule SMILES: C/C(=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Description: The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,20(22)-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-).
Molecule SMILES: [NH3+]CC(=O)O
Description: The molecule is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine.
Molecule SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O
Description: The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
Molecule SMILES: C[NH2+]CCCC[NH3+]
Description: The molecule is dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methylputrescine.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
Description: The molecule is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope and a bacterial metabolite. It is a mycolic acid and an ultra-long-chain fatty acid. It is a conjugate base of a methoxy mycolate.
Molecule SMILES: O=C(O)C(=O)Cc1ccc(O)c(I)c1
Description: The molecule is a phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate acid of a 4-hydroxy-3-iodophenylpyruvate.
Molecule SMILES: COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
Description: The molecule is a quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as a HIV-1 integrase inhibitor. It is a quinolinemonocarboxylic acid, an organofluorine compound, an aromatic ether, a quinolone and a member of monochlorobenzenes.
Molecule SMILES: COc1ccc(O)c2oc3c4c(cc(OC)c3c(=O)c12)O[C@H]1OC=C[C@@H]41
Description: The molecule is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of the parent sterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a sterigmatocystin.
Molecule SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3OC(C)=O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H]5CO[C@](C)(C(=O)[O-])O[C@H]5[C@H](O[C@@H]5O[C@@H]6CO[C@@](C)(C(=O)[O-])O[C@@H]6[C@H](OC(=O)CC(C)O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]1O
Description: The molecule is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and two non-stoichiometric O-acetyl groups, and one non-stoichiometric hydroxybutanoyl group. Note thet the structure shown and its molfile represent only one of the possible substitution patterns.
Molecule SMILES: O=S(=O)([O-])N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Description: The molecule is an organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine. It is a conjugate base of a N-sulfo-D-glucosamine.
Molecule SMILES: Cl.NCCCCCCN=C(O)CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
Description: The molecule is the organoammonium salt formed from equimolar amounts of N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz) and hydrogen chloride. It is a member of pyrazolidines and an organoammonium salt.
Molecule SMILES: O=C(O)CCC1=CC=C[C@H](O)[C@@H]1O
Description: The molecule is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.
Molecule SMILES: CN(C)N
Description: The molecule is a member of the class of hydrazines that is hydrazine substituted by two methyl groups at position 1. It has a role as a carcinogenic agent, a teratogenic agent and a fuel. It derives from a hydrazine.
Molecule SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=C[C@H](NC(=N)O)CC[C@]4(C)[C@H]3CC[C@@]21C
Description: The molecule is a member of the class of ureas that is urea substituted by a (3beta,22E)-ergosta-4,6,8(14),22-tetraen-3-yl group at position 1. Isolated from the fruit bodies of the fungus Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as a fungal metabolite. It is an ergostanoid and a member of ureas.
Molecule SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CCC(=N)O)C(=O)O
Description: The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. It derives from a L-glutamine and a L-leucine.
Molecule SMILES: C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Description: The molecule is a 3-oxo-5beta-steroid that is 5beta-pregnan-3-one carrying an additional 20alpha-hydroxy substituent. It is a 20-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-pregnane.
Molecule SMILES: C[C@@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Description: The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of D-alanine. It is a purine ribonucleoside 5'-monophosphate and a D-alanine derivative. It derives from an adenosine 5'-monophosphate. It is a tautomer of a D-alanyl-AMP zwitterion.
Molecule SMILES: C[C@H](O)[C@@H](O)c1cnc2[nH]c(=N)nc(O)c2n1
Description: The molecule is a biopterin that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6. It has a role as a metabolite.
Molecule SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
Description: The molecule is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
Molecule SMILES: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It derives from a phosphomycoketide C32(2-). It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide.
Molecule SMILES: O=c1cc(O)cc(-c2cccnc2)o1
Description: The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one which has been substituted at positions 4 and 6 by hydroxy and pyridin-3-yl groups, respectively. It is a member of 2-pyranones and a member of pyridines. It is a conjugate acid of a 2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate.
Molecule SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a trisaccharide consisting of two beta-D-glucopyranosyl groups and a beta-D-galactopyranosyl groupjoined in sequence by (1->3) and (1->4) glycosidic bonds.
Molecule SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(O)ccc14)[C@@H]32
Description: The molecule is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine. It is a conjugate base of a 16-hydroxytabersoninium.
Molecule SMILES: CCOC(=O)[C@@]1(c2ccccc2)CCC=C[C@@H]1N(C)C
Description: The molecule is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has R configuration at the carbon bearing the phenyl group and S configuration at the carbon bearing the dimethylamino group. It is the enantiomer of dextilidine; the opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and ent-dextilidine. It is an enantiomer of a dextilidine.
Molecule SMILES: O=P([O-])([O-])OC[C@H](O)[C@H](O)[C@H](O)CO
Description: The molecule is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-ribitol 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribitol 1-phosphate.
Molecule SMILES: Cc1cc(O)c2c(c1)C(=O)c1ccc(O)c(O)c1C2=O
Description: The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 2, and 8 and by a methyl group at position 6. It is isolated from the leaves of Picramnia sellowii and Picramnia latifolia plants. It has a role as an antineoplastic agent, an antibacterial agent and a plant metabolite. It is a conjugate acid of a nataloe-emodin(1-).
Molecule SMILES: CCc1ccco1
Description: The molecule is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has a role as a plant metabolite, a fragrance, a Maillard reaction product and a bacterial metabolite. It is a member of furans and a volatile organic compound. It derives from a furan.
Molecule SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@@H]3CC(=O)C(=O)[C@@H](C)O3)O2)c(=O)nc1[O-]
Description: The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
Description: The molecule is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of a 2-carboxytetracosanoyl-CoA(5-).
Molecule SMILES: CCCCCCCCCCC(O)C(=O)[O-]
Description: The molecule is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxydodecanoic acid. The major microspecies at pH 7.3 It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodecanoic acid.
Molecule SMILES: C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Description: The molecule is a carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite, an EC 2.4.1.17 (glucuronosyltransferase) inhibitor, an immunosuppressive agent, an anti-inflammatory agent and a nephroprotective agent. It is a carbopolycyclic compound, an enone, a cyclic ketone, an arenecarbaldehyde, an oxo monocarboxylic acid and a member of benzenediols.
Molecule SMILES: COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1
Description: The molecule is a dimethoxyflavone that is quercetin in which the hydroxy groups at the 3' and 7 positions have been replaced by methoxy groups. It has a role as a plant metabolite and an antineoplastic agent. It is a dimethoxyflavone, a trihydroxyflavone, an aromatic ether and a member of phenols. It derives from a quercetin.
Molecule SMILES: O=C([O-])C1CC(O)C=N1
Description: The molecule is conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-3-hydroxy-5-carboxylic acid.
Molecule SMILES: CCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O
Description: The molecule is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is an acetate ester, a member of 2-pyranones and a tetrol.
Molecule SMILES: COP(=O)(O)OCCNC(=N)N
Description: The molecule is zwitterionic form of guanidinoethyl methyl phosphate arising from transfer of a proton from the phospho to the guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoethyl methyl phosphate.
Molecule SMILES: O=C(O)C(=O)Cc1cnc[nH]1
Description: The molecule is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It is a member of imidazoles, an oxo carboxylic acid and a monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(imidazol-5-yl)pyruvate.
Molecule SMILES: CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)O
Description: The molecule is an organofluorine compound consisting of cyclopropanecarboxylic acid having a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group at the 3-position and two methyl groups at the 2-position. It is an organochlorine compound, an organofluorine compound and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
Molecule SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](CCC(=O)O)N=C(O)[C@@H]1CCCN1)C(=O)O
Description: The molecule is a tripeptide composed of L-proline, L-glutamic acid and L-isoleucine joined in sequence by peptide linkages. It derives from a L-proline, a L-glutamic acid and a L-isoleucine.
Molecule SMILES: O=S(=O)([O-])SS(=O)(=O)O
Description: The molecule is a sulfur oxoanion. It is a conjugate base of a trithionic acid. It is a conjugate acid of a trithionate(2-).
Molecule SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+]=C=S)C=C2)c2ccc(N(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
Description: The molecule is an organic perchlorate salt. It has a role as a fluorochrome. It contains a malachite green isothiocyanate cation.
Molecule SMILES: O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
Description: The molecule is a kaempferol O-glucoside in which the hydroxy hydrogen at position 3 of kaempferol has been replaced by a gentiobiosyl group. It has a role as a Brassica napus metabolite. It is a disaccharide derivative, a kaempferol O-glucoside and a trihydroxyflavone. It derives from a gentiobiose.
Molecule SMILES: CC(=O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
Description: The molecule is an O-acyl-L-carnitine in which the acyl group is specified as acetoacetyl. It is an O-acyl-L-carnitine and an oxo-fatty acyl-L-carnitine. It derives from an acetoacetic acid.
Molecule SMILES: COc1cccc(CC=C(C)C)c1O
Description: The molecule is any member of the class of phenols that is phenol in which the hydrogens at positions 2 and 6 are substituted by a methoxy and an all-trans-polyprenyl group, respectively.
Molecule SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
Description: The molecule is a quadruply-charged organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'''-acetyl-6'''-hydroxyneomycin C.
Molecule SMILES: [Be+2].[F-].[F-]
Description: The molecule is the fluoride salt of beryllium (+2 oxidation state). In the solid state it exists as a glass, with four-coordinate Be(2+) tetrahedral centres and two-coordinate fluoride centres. As a gas it adopts a linear triatomic structure and in the liquid state a fluctuating tetrahedral structure. In protein crystallography it is used as a mimic of phosphate. It is a beryllium molecular entity and a fluoride salt.
Molecule SMILES: C=CC(=C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
Description: The molecule is an acyclic sesquarterpene that is 3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene carrying six methyl substituents at positions 7, 11, 15, 19, 23 and 27 (the all-E geoisomer). It has a role as a bacterial metabolite. It is a sesquarterpene and a polyene. It derives from a trans-beta-farnesene.
Molecule SMILES: Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Description: The molecule is an N-glycosyl compound that consists of 5,6-diaminouracil in which one of the hydrogens on the 6-amino function is substituted by a 5-phospho-beta-D-ribosyl residue. It has a role as an Escherichia coli metabolite. It is a N-glycosyl compound, a ribose monophosphate and an aminouracil. It is a conjugate acid of a 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-).
Molecule SMILES: Cl.OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
Description: The molecule is a hydrochloride that is the monohydrochloride salt of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist and a prodrug. It contains a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).
Molecule SMILES: OCC[C@@H]1C(CO)=C(CO)C[C@H]1O
Description: The molecule is an alicyclic compound that is cyclopent-3-en-1-ol carrying additional hydroxymethyl substituents at positions 3 and 4 as well as a 2-hydroxyethyl substituent at position 2 (the 1R,2R-diastereomer). It has a role as a sedative and a plant metabolite. It is a tetrol, a primary allylic alcohol and an alicyclic compound.