mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].C12=C(C=C(C(=C1O)/N=N/C3=CC=C(C=C3OC)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S([O-])(=O)=O)N)S([O-])(=O)=O)OC)S([O-])(=O)=O)C=C(C=C2N)S([O-])(=O)=O</smiles> is an organic sodium salt resulting from the formal condensation of Pontamine sky blue 5B (acid form) with four equivalents of sodium hydroxide. It has the role of carcinogenic agent. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>C12=C(C=C(C(=C1O)/N=N/C3=CC=C(C=C3OC)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S([O-])(=O)=O)N)S([O-])(=O)=O)OC)S([O-])(=O)=O)C=C(C=C2N)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Pontamine sky blue 5B (acid form). It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C(/C=C/C=C/C)([H])=O</smiles> is A hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as volatile organic compound, hexadienal, polyunsaturated fatty aldehyde.
The molecule <smiles>Cl.C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C</smiles> is A hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the major constituents of Basic fuchsin, together with pararosanilin, magenta II and new fuchsin. It has the role of carcinogenic agent. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as hydrochloride.
The molecule <smiles>Cl.Nc1ccc(cc1)C(c1ccc(N)cc1)=C1C=CC(=N)C=C1</smiles> is CI Basic red 9. It is also related to or classified as organic molecular entity.
The molecule <smiles>c1ccc2c(c1)ccc1nc3c(ccc4ccccc34)cc21</smiles> is Dibenz[a,h]acridine. It is also related to or classified as organonitrogen heterocyclic compound, polycyclic heteroarene.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Trehalose-6,6'-dibehenate. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr</smiles> is A trialkyl phosphate that is phosphoric acid in which the three hydroxy groups are substituted by 2,3-dibromopropoxy groups. It has the role of mutagen. It has the role of carcinogenic agent. It is also related to or classified as brominated flame retardant, trialkyl phosphate.
The molecule <smiles>Nc1ccc(cc1Cl)-c1ccc(N)c(Cl)c1</smiles> is 3,3'-Dichlorobenzidine.   It is also related to or classified as organochlorine compound . It is also related to or classified as biphenyls, monochlorobenzenes.
The molecule <smiles>c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc21</smiles> is Dibenz[a,j]acridine. It is also related to or classified as organonitrogen heterocyclic compound, polycyclic heteroarene.
The molecule <smiles>CN(CC(O)=O)N=O</smiles> is A nitrosamine that is sarcosine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It has the role of carcinogenic agent. Its functional parent is sarcosine. It is also related to or classified as nitrosamine . It is also related to or classified as non-proteinogenic amino acid derivative.
The molecule <smiles>[Na+].[Na+].Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1</smiles> is an organic sodium salt that is the disodium salt of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. Its use is largely confined to Masson's trichrome, where it gives a slight orange shading to the red of the cytoplasmic structures. It has the role of carcinogenic agent. It has the role of cardiotoxic agent. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>c1ccc2nc3c(ccc4ccccc34)cc2c1</smiles> is Benz[c]acridine. It is also related to or classified as organonitrogen heterocyclic compound, polycyclic heteroarene.
The molecule <smiles>[N+](=O)([O-])C1=CC=CC(=C1)Cl</smiles> is A C-nitro compound that is nitrobenzene in which one of the meta- hydrogens has been replaced by chlorine. It is also related to or classified as C-nitro compound, monochlorobenzenes.
The molecule <smiles>CCCCOC(=O)CCC(=O)OCCCC</smiles> is Dibutyl succinate.  It is also related to or classified as diester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives.
The molecule <smiles>[H]C(=O)c1ccc2OCOc2c1</smiles> is an arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum. It has the role of fragrance. It has the role of insect repellent. It has the role of plant metabolite. It is also related to or classified as arenecarbaldehyde . It is also related to or classified as benzodioxoles.
The molecule <smiles>[Na+].Oc1ccc(\N=N\c2ccc(cc2)S([O-])(=O)=O)c2ccccc12</smiles> is CI Acid Orange 20. It is also related to or classified as organic molecular entity.
The molecule <smiles>COc1cc(cc(OC)c1OC)\C=C\C(=O)N1CCC=CC1=O</smiles> is Piplartine.  It is also related to or classified as dicarboximide . It is also related to or classified as cinnamamides.
The molecule <smiles>N1(CCN(CC1)C(CCBr)=O)C(=O)CCBr</smiles> is an N-acylpiperazine that is piperazine in which each of the nitrogens has been acylated by a 3-bromopropionoyl group. An anti-cancer drug. It has the role of alkylating agent. It has the role of antineoplastic agent. It is also related to or classified as tertiary carboxamide . It is also related to or classified as organobromine compound . It is also related to or classified as N-acylpiperazine.
The molecule <smiles>[O-][N+](=O)c1ccc(\C=N\N2CCNC2=O)o1</smiles> is Nifuradene.   It is also related to or classified as semicarbazone . It is also related to or classified as furans, C-nitro compound.
The molecule <smiles>C1(=C(C(=C(C(=C1Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br)Br)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which all of the hydrogens have been replaced by bromines. It has the role of neurotoxin. It is also related to or classified as polybromodiphenyl ether.
The molecule <smiles>CCNC(=S)NCC</smiles> is thiourea in which each nitrogen carries an ethyl substituent. It has the role of allergen. It is also related to or classified as thioureas.
The molecule <smiles>c1ccc2nc3ccc4ccccc4c3cc2c1</smiles> is Benz[a]acridine. It is also related to or classified as organonitrogen heterocyclic compound, polycyclic heteroarene.
The molecule <smiles>[Ba++].Cc1cc(\N=N\c2c(O)ccc3ccccc23)c(cc1Cl)S([O-])(=O)=O.Cc1cc(\N=N\c2c(O)ccc3ccccc23)c(cc1Cl)S([O-])(=O)=O</smiles> is D and C Red No. 9. It is also related to or classified as organic molecular entity.
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1</smiles> is an organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has the role of sodium channel blocker. It has the role of teratogenic agent. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C</smiles> is an aminopyrimidine that is N,N,4,5-tetramethylpyrimidin-2-amine substituted by a (dimethylcarbamoyl)oxy group at position 4. It has the role of insecticide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of environmental contaminant. Its functional parent is dimethylcarbamic acid. It is also related to or classified as carbamate ester, aminopyrimidine, tertiary amino compound.
The molecule <smiles>[Na+].[O-][N+](=O)c1ccc(Nc2ccc(Nc3ccccc3)c(c2)S([O-])(=O)=O)c(c1)[N+]([O-])=O</smiles> is CI Acid Orange 3. It is also related to or classified as organic molecular entity.
The molecule <smiles>COc1c(N)c(O)c(CC=C(C)C)c(c1CC=C(C)C)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 2' and 6', a methoxy group at position 5' and an amino group at position 4'. It has the role of plant metabolite. Its functional parent is isoflavone. It is also related to or classified as hydroxyisoflavone, methoxyisoflavone, substituted aniline.
The molecule <smiles>[Na+].[Na+].Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic sodium salt that is the disodium salt of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is often combined with other yellow dyes in alcoholic solution to stain erythrocytes in trichrome methods, and is used for demonstrating cells in the pancreas and pituitary. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>ClC(Cl)(Cl)C#N</smiles> is Trichloroacetonitrile. It is also related to or classified as organochlorine compound . It is also related to or classified as aliphatic nitrile .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC1CO1</smiles> is Glycidyl oleate. Its functional parent is glycidol. It is also related to or classified as epoxide . It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC1CO1</smiles> is Glycidyl stearate. Its functional parent is glycidol. It is also related to or classified as epoxide . It is also related to or classified as carboxylic ester .
The molecule <smiles>Nc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(N)cc1Cl</smiles> is 2,2',5,5'-Tetrachlorobenzidine.  It is also related to or classified as dichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C1=C(C=CC(=C1)/C(/C2=CC=C(C=C2S([O-])(=O)=O)O)=C\3/C=C/C(/C=C3)=[N+](\CC4=CC=CC(=C4)S([O-])(=O)=O)/CC)N(CC5=CC=CC(=C5)S([O-])(=O)=O)CC.[Na+].[Na+]</smiles> is an organic sodium salt having 2-{(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzene-1-sulfonate as the counterion. Used as a substitute for Light green SF yellowish in Masson's trichrome as it is less likely to fade, and is more brilliant in colour. Also used as a food colouring agent. It has the role of fluorochrome. It has the role of histological dye. It has the role of food colouring. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1</smiles> is Pithecolobine. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)C(C)(C)C</smiles> is A penicillanic acid ester that is the pivaloyloxymethyl ester of ampicillin. It is a prodrug of ampicillin. It has the role of prodrug. Its functional parent is ampicillin. It is also related to or classified as pivaloyloxymethyl ester . It is also related to or classified as penicillanic acid ester.
The molecule <smiles>CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1NC(C)=O</smiles> is an avermectin analogue that is eprinomectin B1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group. It is also related to or classified as acetamides, organic heteropentacyclic compound, disaccharide derivative, semisynthetic derivative, spiroketal, avermectin analogue.
The molecule <smiles>FC(F)=C</smiles> is Vinylidene fluoride. It is also related to or classified as organofluorine compound . It is also related to or classified as olefinic compound.
The molecule <smiles>[Ca++].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1.C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1</smiles> is an organic calcium salt that is the hemicalcium salt of zofenopril. A prodrug for zofenoprilat. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of vasodilator agent. It has the role of anticonvulsant. It has the role of prodrug. It has the role of apoptosis inhibitor. It has the role of cardioprotective agent. It is also related to or classified as organic calcium salt.
The molecule <smiles>N[C@@H](CCCNC(N)=N)C(O)=O.C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1</smiles> is an organoammonium salt obtained by combining zofenoprilat with one molar equivalent of L-arginine. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of vasodilator agent. It has the role of anticonvulsant. It has the role of apoptosis inhibitor. It has the role of cardioprotective agent. It is also related to or classified as organoammonium salt.
The molecule <smiles>CN(CCCC(O)C1=CN=CC=C1)N=O</smiles> is A member of the class of nitrosamines that is butan-1-ol substituted by a pyridin-3-yl group at position 1 and by a methyl(nitroso)amino group at position 4. It is a major metabolite of nitrosamine 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), which is a carcinogen found in tobacco and responsible for inducing lung cancer in smokers. It has the role of carcinogenic agent. It has the role of biomarker. It has the role of human urinary metabolite. Its functional parent is 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one.  It is also related to or classified as secondary alcohol . It is also related to or classified as nitrosamine . It is also related to or classified as pyridines.
The molecule <smiles>O=c1c2ccccc2c2ccc3c4c(ccc1c24)c1ccccc1c3=O</smiles> is Vat Yellow 4. It is also related to or classified as ortho- and peri-fused polycyclic arene.
The molecule <smiles>CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC(C)=O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C</smiles> is an avermectin analogue that is avermectin A1a in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy group at position 4 of the terminal 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hyxopoyranosyl group is replaced by an acetamido group. It is also related to or classified as acetamides, organic heteropentacyclic compound, disaccharide derivative, semisynthetic derivative, spiroketal, avermectin analogue.
The molecule <smiles>COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is 3,5,7-trihydroxy-4'-methoxy-8-prenylflavone in which the hydroxy group at position 3 has been converted into its alpha-L-rhamnopyranoside. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is alpha-L-rhamnopyranose. It is also related to or classified as glycosyloxyflavone .
The molecule <smiles>C1=C(C=CC(=C1)N=NC2=C3C(=CC=C2O)C=CC=C3)N=NC4=CC=CC=C4</smiles> is A bis(azo) compound that is 2-naphthol substituted at position 1 by a 4-{[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has the role of carcinogenic agent. It has the role of fluorochrome. It has the role of histological dye. Its functional parent is 2-naphthol. It is also related to or classified as azobenzenes . It is also related to or classified as naphthols, bis(azo) compound.
The molecule <smiles>CCCC\C=C/CCCCCCCCCCCC([O-])=O</smiles> is an octadecenoate that is the conjugate base of (13Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as octadecenoate .
The molecule <smiles>C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1</smiles> is A proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-2-methyl-3-sulfanylpropanoyl group. The active metabolite of zofenopril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of vasodilator agent. It has the role of anticonvulsant. It has the role of drug metabolite. It has the role of apoptosis inhibitor. It has the role of cardioprotective agent. It is a conjugate acid of zofenoprilat(1-).  It is also related to or classified as thiol . It is also related to or classified as N-acyl-L-amino acid, aryl sulfide, L-proline derivative.
The molecule <smiles>CCCC\C=C/CCCCCCCCCCCC(O)=O</smiles> is an octadecenoic acid with a cis-double bond at position C-13. It is a conjugate acid of (13Z)-octadecenoate. It is also related to or classified as octadecenoic acid.
The molecule <smiles>C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of zofenoprilat, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[65Zn]</smiles> is A zinc atom in which the nucleus contains 35 neutrons. It has a half-life of 244 days, decaying by emission of a positron (beta(+) decay), and is the most abundant and stable of the 25 known radioisotopes of zinc. It is also related to or classified as zinc atom .
The molecule <smiles>CCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trehalose mycolate compound consisting of two C58 mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. A mycobacterial cell wall glycolipid. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as trehalose mycolate, polyacyl alpha,alpha-trehalose.
The molecule <smiles>CCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC</smiles> is A 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dibutyryl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol(1-) .
The molecule <smiles>CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(\C=C\C)=C3)C(=O)[C@]2(C)OC1=O</smiles> is an organic heterotricyclic compound that is 3a,4,8,9a-tetrahydro-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione that is substituted at positions 3, 6, and 9a by hexanoyl, (1E)-prop-1-en-1-yl and methyl groups, respectively (the 3S,3aR,9aR diastereoisomer). One of the azaphilonoid pigments in extracts of Monascus pilosus-fermented rice (red-mould rice), it is a potent inhibitor of carcinogenesis measured against chemical- or UV-initiated, phorbol-promoted mouse skin tumours. It has the role of antineoplastic agent. It has the role of antilipemic drug. It has the role of PPARgamma agonist. It has the role of fungal metabolite. It is also related to or classified as polyketide .  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, alpha,beta-unsaturated ketone.
The molecule <smiles>COc1ccc(NC(=O)COc2cccc(OCC(C)C)c2)cc1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-isobutoxyphenoxyacetic acid with the amino group of 4-methoxyaniline. It has the role of antifungal agent. It has the role of glycerophosphoinositol synthesis inhibitor. Its functional parent is phenylacetic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aromatic ether, aromatic amide.
The molecule <smiles>CCCCC[C@H]1C[C@@H]2CCC[C@@H](C[C@H](C[C@@H]3C[C@H](C[C@H](CC(=O)O1)O3)OC(=O)\C=C/CCc1coc(\C=C/CNC(=O)OC)n1)OC)O2</smiles> is A synthetic macrolide that is an analogue of the marine metabolite leucascandrolide A that exhibits comparable antiproliferative properties. It has the role of antifungal agent.  It is also related to or classified as macrolide .    It is also related to or classified as enoate ester . It is also related to or classified as carbamate ester, organic heterotricyclic compound, polycyclic ether, 1,3-oxazoles, semisynthetic derivative.
The molecule <smiles>CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1</smiles> is A secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attached to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group.   It is also related to or classified as secondary alcohol . It is also related to or classified as benzyl alcohols, polyphenol, secondary amino compound.
The molecule <smiles>NCCCNCCCN1CCCCCCCCCCCCCC1</smiles> is A polyazaalkane that is azacyclopentadecane in which the amino proton is replaced by a 3-(3-aminopropylamino)propyl group. It has the role of antineoplastic agent. It has the role of marine metabolite. Its functional parent is bis(3-aminopropyl)amine. It is also related to or classified as secondary amine . It is also related to or classified as primary amine .  It is also related to or classified as triamine . It is also related to or classified as azacycloalkane, polyazaalkane.
The molecule <smiles>[Br-].CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is an organic bromide salt that containing equal numbers of dodecyl(triphenyl)phosphonium cations and bromide anions. It is also related to or classified as organic bromide salt.
The molecule <smiles>CC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. Its functional parent is 4-nitrophenol. It is also related to or classified as phenyl acetates . It is also related to or classified as C-nitro compound.
The molecule <smiles>CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is A polyatomic cation consisting of a dodecyl group and three phenyl groups attached to a central phosphonium. It is also related to or classified as phosphorus molecular entity, heteroorganic entity, polyatomic cation.
The molecule <smiles>C[C@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)cc1</smiles> is A 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has S configuration while the remaining stereocentre has R configuration. It is also related to or classified as 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol .