mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1(C(=C(C(=C(C1C)O)C)CC)C([H])=O)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3, 5, and 6 have been replaced by methyl, methyl, and ethyl groups, respectively. It is also related to or classified as polyketide . It is also related to or classified as dihydroxybenzaldehyde .
The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O)C)C)C)C2=C(O)C=C(O)C=C2CC(=O)C[C@H](O)C</smiles> is Hansforester I. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OC(=O)C(=O)C(=O)C(O)=O</smiles> is dioxosuccinic acid. Its functional parent is succinic acid. It is also related to or classified as oxo dicarboxylic acid, alpha-diketone.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is conjugate base of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as oxonium betaine.
The molecule <smiles>CSCCCCCCC(N)C(O)=O</smiles> is A sulfur-containing amino acid consisting of 2-aminooctanoic acid having a methylthio substituent at the 8-position.   It is also related to or classified as methyl sulfide . It is also related to or classified as sulfur-containing amino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>Br[Ni--](Br)(Br)Br</smiles> is tetrabromonickelate(2-). It is also related to or classified as nickel coordination entity, perbromometallate anion.
The molecule <smiles>OC(=O)CC1=CNC2=CC=C(C=C12)C12CC3CC(CC(C3)C1)C2</smiles> is A member of the class of indole-3-acetic acids that is (1H-indol-3-yl)acetic acid substituted by an adamantan-1-yl group at position 5. It is a synthetic auxin that binds to the modified auxin receptor, shows stronger binding affinity than natural auxin, and induces protein degradation. It has the role of synthetic auxin. It is also related to or classified as indole-3-acetic acids, monocarboxylic acid, adamantanes.
The molecule <smiles>C=1(C(=C(C(=C(C1C)O)C)C)C([H])=O)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which all three phenyl hydrogens have been replaced by methyl groups. It is also related to or classified as polyketide . It is also related to or classified as dihydroxybenzaldehyde .
The molecule <smiles>C12=C(C=CC=C1NC=C2C[C@@H](C(=O)[O-])[NH3+])[N+](=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as 4-(3-methylbut-2-enyl)-L-tryptophan zwitterion .
The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC2=C(C(=O)O[C@@H](CC(O[C@@H](CC(CC=3C1=C(O)C=C(O)C3)=O)C)=O)C)C(O)=CC(=C2)O)C)C</smiles> is Hansforester H. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(=C)C1CN2C(NC(C)(C)CC2=O)=N1</smiles> is Alchornine. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)=CC2OC)CO</smiles> is Chrysosplenoside C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>S(O)(=O)C=1C=C2OC(C(O)CC2=C(O)C1[O-])C3=CC(OS(O)(=O)=O)=C(OC)C=C3</smiles> is 3,6-Dihydroxy-2-[4-methoxy-3-(sulfooxy)phenyl]-7-sulfino-3,4-dihydro-2H-1-benzopyran-5-olate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CSCCCCCC(N)C(O)=O</smiles> is A sulfur-containing amino acid consisting of 2-aminoheptanoic acid having a methylthio substituent at the 7-position.   It is also related to or classified as methyl sulfide . It is also related to or classified as sulfur-containing amino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>[H]C(=NOC(=O)NC)C(C)(C)SC</smiles> is the oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active. It has the role of acaricide. It has the role of nematicide. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is methyl isocyanate. Its functional parent is 2-methyl-2-(methylsulfanyl)propanal oxime. It is also related to or classified as carbamate ester.
The molecule <smiles>OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A L-glucopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-glucopyranose .
The molecule <smiles>C1CC1</smiles> is A cycloalkane composed of three carbon atoms to form a ring. It has the role of inhalation anaesthetic. It is also related to or classified as cycloalkane . It is also related to or classified as cyclopropanes.
The molecule <smiles>[C@@H](CCCCNC([C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC=2C=CC=CC2)=O)(N)C(N[C@@H](CCCCNC([C@H]([C@@H]3NC(C(S3)(C)C)C(=O)O)NC(=O)CC=4C=CC=CC4)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]5NC(C(S5)(C)C)C(=O)O)NC(=O)CC=6C=CC=CC6)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]7NC(C(S7)(C)C)C(=O)O)NC(=O)CC=8C=CC=CC8)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]9NC(C(S9)(C)C)C(=O)O)NC(=O)CC=%10C=CC=CC%10)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%11NC(C(S%11)(C)C)C(=O)O)NC(=O)CC=%12C=CC=CC%12)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%13NC(C(S%13)(C)C)C(=O)O)NC(=O)CC=%14C=CC=CC%14)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%15NC(C(S%15)(C)C)C(=O)O)NC(=O)CC=%16C=CC=CC%16)=O)C(O)=O)=O)=O)=O)=O)=O)=O)=O</smiles> is an oligopeptide that is octa-L-lysine (Lys-Lys-Lys-Lys-Lys-Lys-Lys-Lys) in which each lysine residue is substituted on the epsilon-nitrogen by a benzylpenicilloyl group; used in skin-testing for penicillin allergy. Its functional parent is benzylpenicillin. It is also related to or classified as oligopeptide .
The molecule <smiles>[O-]S(=O)(=O)CCN1CCOCC1</smiles> is 2-(N-morpholino)ethanesulfonate. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as MES.
The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=C(C(O)=CC(=C2)O)C(=O)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C[C@H](OC)C</smiles> is Hansforester G. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@@]12C[C@@]3(C)CCC[C@H](C)C3=C[C@]1([H])C(=C)C(=O)O2</smiles> is A sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as sesquiterpene lactone, naphthofuran, olefinic compound.
The molecule <smiles>OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O</smiles> is A  diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has the role of chelator. It is also related to or classified as tetracarboxylic acid, diether, tertiary amino compound.
The molecule <smiles>CSCCCCC(N)C(O)=O</smiles> is A sulfur-containing amino acid consisting of 2-aminohexanoic acid having a methylthio substituent at the 6-position. It is also related to or classified as sulfur-containing amino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\C(C)=C4/N=C(/C=C5\N=C\1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O</smiles> is A precorrin carboxylic acid anion arising from global deprotonation of the seven carboxy groups and protonation of the secondary amino group of the precorrin derivative hydrogenobyrinic acid; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O</smiles> is A precorrin carboxylic acid anion that is the tetraanionic form of hydrogenobyrinic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of hydrogenobyrinate(6-). It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>O1C(C(=C(C1=O)C(CCC(OC)=O)=O)O)=C</smiles> is A butenolide that is the methyl ester of 4-(4-hydroxy-5-methylidene-2-oxo-2,5-dihydrofuran-3-yl)-4-oxobutanoic acid. It has the role of Aspergillus metabolite. It is also related to or classified as methyl ester . It is also related to or classified as polyketide . It is also related to or classified as enol . It is also related to or classified as butenolide . It is also related to or classified as enone . It is also related to or classified as olefinic compound.
The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C[C@H](OC)C</smiles> is Hansforester F. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O1[C@@H]([C@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> is Isorhamnetin 3-(6''-acetylgalactoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Cl.COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C</smiles> is A hydrochloride resulting from the reaction of (S,S)-tramadol with 1 molar equivalent of hydrogen chloride; the (S,S)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer. It has the role of opioid analgesic. It has the role of adrenergic uptake inhibitor. It has the role of serotonergic antagonist. It has the role of muscarinic antagonist. It has the role of serotonin uptake inhibitor. It has the role of antitussive. It has the role of mu-opioid receptor agonist. It has the role of kappa-opioid receptor agonist. It has the role of NMDA receptor antagonist. It has the role of delta-opioid receptor agonist. It has the role of capsaicin receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>NCCc1ccccc1</smiles> is A phenylethylamine having the phenyl substituent at the 2-position. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as aralkylamine . It is also related to or classified as alkaloid . It is also related to or classified as phenylethylamine .
The molecule <smiles>CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O)=CC(O)=C1C(O)=O</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 2,4-dihydroxy-6-nonylbenzoic acid with the 4-hydroxy group of 2,4-dihydroxy-6-nonylbenzoic acid. It has the role of fungal metabolite. It is a conjugate acid of 4-(2,4-dihydroxy-6-nonylbenzoyloxy)-2-hydroxy-6-nonylbenzoate. It is also related to or classified as monohydroxybenzoic acid, resorcinols, benzoate ester.
The molecule <smiles>[C@@H]1(C(=C(C(O1)=O)C(CCC)=O)O)CC(OC)=O</smiles> is the methyl ester of carlosic acid. Its functional parent is carlosic acid. It is also related to or classified as ketone . It is also related to or classified as methyl ester . It is also related to or classified as enol . It is also related to or classified as butenolide . It is also related to or classified as tetronic acid derivative.
The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C[C@H](O)C</smiles> is Hansforester E. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that consists of arachidonic acid bearing a hydroxy substituent at position 20. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is arachidonic acid. Its functional parent is icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of 20-HETE(1-). It is also related to or classified as HETE, hydroxy monocarboxylic acid.
The molecule <smiles>OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1</smiles> is A N-alkylpiperazine that is piperzine in which the nitrogens atoms are substituted by 2-(2-hydroxyethoxy)ethyl and (4-chlorophenyl)(phenyl)methyl groups respectively. It has the role of anticoronaviral agent. It has the role of anxiolytic drug. It has the role of H1-receptor antagonist. It has the role of dermatologic drug. It has the role of antipruritic drug. It is also related to or classified as hydroxyether . It is also related to or classified as N-alkylpiperazine, monochlorobenzenes.
The molecule <smiles>[C@@H]1(C(=C(C(O1)=O)C(CCC)=O)O)CC(O)=O</smiles> is A tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer). It has the role of Aspergillus metabolite. It has the role of Penicillium metabolite. It is also related to or classified as ketone . It is also related to or classified as carboxylic acid . It is also related to or classified as enol . It is also related to or classified as butenolide . It is also related to or classified as tetronic acid derivative.
The molecule <smiles>O=C1N([C@]23[C@H](C(C)(C)[C@@]4(C2)C(=O)NC5=C4C=CC6=C5OC=CC(O6)(C)C)C[C@]17N(CCCC7)C3)C</smiles> is Marcfortine A. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>[H]C(=O)CCC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-allysine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is the conjugate base of vitexin 2''-O-alpha-L-rhamnoside arising from deprotonation of the OH group at position 7 on the chromene. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[H][C@]12C[C@@]3([H])N(CCc4cc(OC)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2C=C</smiles> is an organic heterotetracyclic compound that is an alkaloidal glycoside isolated from Alangium salviifolium. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as phenols . It is also related to or classified as isoquinoline alkaloid, isoquinolines, aromatic ether, organic heterotetracyclic compound, terpene glycoside, olefinic compound.
The molecule <smiles>O1C(=CC(=CC1=O)O)CC(C)=O</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one which is substituted at positions 4 and 6 by hydroxy and acetonyl groups, respectively. It has the role of fungal metabolite. It is also related to or classified as ketone . It is also related to or classified as 2-pyranones.
The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)C</smiles> is Hansforester D. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>S1C(OC(N2C=CC(=NC2=O)N)C1)COP(O)(O)=O</smiles> is Lamivudine-monophosphate. It is also related to or classified as nucleobase-containing molecular entity, carbohydrate derivative.
The molecule <smiles>CN=C=O</smiles> is the isocyanate that is methane modified by a single isocyanato substituent. It has the role of allergen. It has the role of apoptosis inducer. It is also related to or classified as isocyanates.
The molecule <smiles>OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO</smiles> is the L-enantiomer of glucitol. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as glucitol .
The molecule <smiles>C(/C=C\C=C/C(C/C=C\CCCCCC([O-])=O)OO)=C\C(C/C=C\CC)OO</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoate.
The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=C(C(O)=CC(=C2)O)C(=O)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)/C=C/C</smiles> is Hansforester C. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]1(CC(C[C@@H]3[C@]2(C3)C)(C)C)O</smiles> is a tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. It has a role as a bacterial metabolite and a fungal metabolite. It is a carbotricyclic compound, a tertiary alcohol and a sesquiterpenoid.
The molecule <smiles>[N]</smiles> is nitrogen atom. It has the role of macronutrient. It is also related to or classified as nonmetal atom . It is also related to or classified as pnictogen .
The molecule <smiles>COc1cc(\C=C\C=O)ccc1O</smiles> is A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has the role of antifungal agent. It has the role of plant metabolite. Its functional parent is (E)-cinnamaldehyde. It is also related to or classified as guaiacols . It is also related to or classified as cinnamaldehydes, phenylpropanoid.
The molecule <smiles>Cl.NNc1nncc2ccccc12</smiles> is the hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has the role of vasodilator agent. It has the role of antihypertensive agent. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH3+]</smiles> is A doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of N(1)-acetylspermidine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C(/C=C\C=C/C(C/C=C\C/C=C\CCC([O-])=O)OO)=C\[C@H](CCCCC)OO</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoate.
The molecule <smiles>CC12CC3CC(CC(C3)C1)C2</smiles> is 1-methyladamantane. It is also related to or classified as polycyclic alkane . It is also related to or classified as adamantanes.
The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=C(C(O)=CC(=C1)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC2=CC(O)=CC(=C2)O)C)C)C)C)C3=C(O)C=C(O)C=C3CC(=O)/C=C/C</smiles> is Hansforester B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an inositol phosphate oxoanion that is the conjugate base of 1-amino-1-deoxy-scyllo-inositol 4-phosphate, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O</smiles> is A nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain. It has the role of vasodilator agent. It has the role of xenobiotic. It has the role of prodrug. It has the role of nitric oxide donor. It has the role of muscle relaxant. It has the role of explosive. It has the role of tocolytic agent. It is also related to or classified as nitroglycerol.
The molecule <smiles>CN(CCCl)CCCl</smiles> is mechlorethamine. It has the role of alkylating agent. It is also related to or classified as organochlorine compound . It is also related to or classified as nitrogen mustard.
The molecule <smiles>[H]C(=NO)C(C)(C)SC</smiles> is the oxime resulting from the formal condensation of 2-methyl-2-(methylsulfanyl)propanal with hydroxylamine. Addition of the oxime group to methyl isocyanate forms the final step in the synthesis of the systemic insecticide aldicarb. It is also related to or classified as aliphatic aldoxime . It is also related to or classified as methyl sulfide .
The molecule <smiles>[O-]C(CC/C=C\C/C=C\CC(/C=C\C=C/C=C/[C@H](C/C=C\CC)OO)OO)=O</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=CC(O)=CC(=C1)O)C)C)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](OC(=O)C3=C(O)C=C(O)C=C3C)C)C</smiles> is Hansforester A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)C</smiles> is Limocitrin 3-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][N+]1(CCOCC1)CCS([O-])(=O)=O</smiles> is A Good's buffer substance, pKa = 6.15 at 20 degreeC. It is a conjugate acid of 2-(N-morpholino)ethanesulfonate. It is also related to or classified as zwitterion . It is also related to or classified as MES.
The molecule <smiles>CN\C(NCCSCc1nc[nH]c1C)=N\C#N</smiles> is A member of the class of  guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a  H2-receptor antagonist that inhibits the production of acid in stomach. It has the role of analgesic. It has the role of H2-receptor antagonist. It has the role of anti-ulcer drug. It has the role of P450 inhibitor. It has the role of adjuvant. It is also related to or classified as nitrile . It is also related to or classified as aliphatic sulfide, guanidines, imidazoles.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)=C(O)C=CC2)CO</smiles> is 5,2',6'-Trihydroxy-6,7-dimethoxyflavone 2'-glucoside. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCC</smiles> is A straight chain alkane composed of 8 carbon atoms. It has the role of xenobiotic. It is also related to or classified as alkane .
The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC)(C)C)C([O-])=O.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of amoxicilloyl-butylamine. It is also related to or classified as organic sodium salt.