mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C(C=C1)CN2C=CC3=C(C2=N)C(C4=C(O3)C=CC5=CC=CC=C54)C6=CC=CC=C6</smiles> is LSM-1786. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCC(C)(C(=O)NC1CCCC1)N(CC2=CC=CS2)C(=O)C3=CC=CC=N3</smiles> is N-[1-(cyclopentylamino)-2-methyl-1-oxobutan-2-yl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3</smiles> is 3-phenyl-N-[2,2,2-trichloro-1-[[(8-quinolinylamino)-sulfanylidenemethyl]amino]ethyl]-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CN=CC=C2)N(C3=CC(=CC=C3)Cl)C(=O)CCl</smiles> is 2-(3-chloro-N-(2-chloro-1-oxoethyl)anilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1CN(CC(O1)C)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O</smiles> is 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethyl-4-morpholinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycoalkaloid poison found in species of the nightshade family (Solanaceae), such as the potato (Solanum tuberosum). It is a trisccharide derivative of solanidine [(22beta)-solanid-5-en-3beta-ol]. It has the role of antineoplastic agent. It has the role of phytotoxin. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is solanidine. It is also related to or classified as glycoalkaloid, organic heterohexacyclic compound, steroid saponin, trisaccharide derivative.
The molecule <smiles>CCOC(=O)CCC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5</smiles> is LSM-1834. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=C(C=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)CCl)C</smiles> is 2-(N-(2-chloro-1-oxoethyl)-3,4-dimethylanilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br</smiles> is 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.  It is also related to or classified as organobromine compound . It is also related to or classified as biphenyls.
The molecule <smiles>[Na+].[H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]1([H])CC[C@](O)(CC)[C@H](C)O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C([O-])=O)C(O)=C(C)C=C1</smiles> is the sodium salt of lasalocid. It is a veterinary ionophore antibiotic used for prevention and treatment of coccidiosis in poultry. It has the role of ionophore. It has the role of coccidiostat. It is also related to or classified as benzoates, organic sodium salt.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN1</smiles> is Solasonine. It is also related to or classified as steroid . It is also related to or classified as azaspiro compound, oxaspiro compound.
The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3C=NC4=CC=CC=C34</smiles> is 3H-indole-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C1CC(CCC1C2C(=O)C3=CC=CC=C3C(=O)C2=O)C4=CC=C(C=C4)Cl</smiles> is 3-[4-(4-chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione. It is also related to or classified as ring assembly, cyclic ketone, monochlorobenzenes.
The molecule <smiles>CCOC(=O)CN1C(=O)CC(CC1=O)C[C@H](C2C[C@H](C[C@@H](C2=O)C)C)O</smiles> is 2-[4-[(2R)-2-[(3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-2,6-dioxo-1-piperidinyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CCC(C)(C(=O)NC1CCCCC1)N(CC2=CC=CO2)C(=O)C3=CC=CC=N3</smiles> is N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-(2-furanylmethyl)-2-pyridinecarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@]12CCC3C(C1CC[C@@H]2C(=O)NC(C)(C)C)CCC4[C@@]3(C=CC(=O)N4)C</smiles> is (1S,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC=C(C=C1)CC(=O)NC2=C3C(C4=C(C=CC5=CC=CC=C54)OC3=NC=N2)C6=CC=CC=C6</smiles> is LSM-1873. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C</smiles> is 17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC=C2C(=C1)NNC3(O2)C4=C(C=CC(=C4)Br)NC3=O</smiles> is 5'-bromo-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=CC=CC(=C1OC)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)C6=CC=CC=C6</smiles> is LSM-1875. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1(C)CCc2c(O1)ccc1c2oc2c1c(=O)oc1cc(O)ccc21</smiles> is A member of the class of  coumestans that is  coumestan substituted by a hydroxy group at position 3 and a 2,2-dimethylpyran group across positions 9 and 10. It has the role of plant metabolite. Its functional parent is coumestan. It is also related to or classified as delta-lactone . It is also related to or classified as phenols . It is also related to or classified as coumestans .
The molecule <smiles>CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43</smiles> is 1H-indole-3-carboxylic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC</smiles> is LSM-1859. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C</smiles> is N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[5-hydroxy-3-(2-oxolanylmethyldisulfanyl)pent-2-en-2-yl]formamide. It is also related to or classified as homoallylic alcohol .  It is also related to or classified as organic disulfide . It is also related to or classified as formamides, aminopyrimidine.
The molecule <smiles>CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as dihydroxyflavanone.
The molecule <smiles>C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)N</smiles> is LSM-1925. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other. It is the most common isomer of dinitrotoluene. It is also related to or classified as dinitrotoluene.
The molecule <smiles>C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O</smiles> is (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.  It is also related to or classified as triterpenoid . It is also related to or classified as hemisuccinate.
The molecule <smiles>COC1=C(C=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)CCN6CCOCC6)OC</smiles> is LSM-1924. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CN1[C@H]2CC3CC1C(C2O3)O</smiles> is LSM-1903.  It is also related to or classified as gitoxigenin . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>COC1=CC=CC(=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)C6=CC=CC=C6</smiles> is LSM-1891. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC5=CC=CC=C54</smiles> is 4-[(1-methyl-5-tetrazolyl)thio]-5-(1-naphthalenyl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as aryl sulfide.
The molecule <smiles>CC1=CC=CC=C1NCC(=O)NNC=C2C=CC=N2</smiles> is 2-(2-methylanilino)-N'-(2-pyrrolylidenemethyl)acetohydrazide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC=CCC=CCC=CCCCCCCCCCCCC(=O)O</smiles> is docosa-13,16,19-trienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4CCOC5=CC=CC=C54</smiles> is 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-8-methoxy-N-(phenylmethyl)-4-quinazolinamine. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F</smiles> is 13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>CNC(=S)NN=CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)OC</smiles> is 1-(4-chlorophenyl)-5-[[[methylamino(sulfanylidene)methyl]hydrazinylidene]methyl]-4-pyrazolecarboxylic acid methyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CC(=NOC(=O)C1=CC=C(C=C1)Cl)C2=NC=CS2</smiles> is 4-chlorobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)(CCC(=O)O)O)C</smiles> is 3-(17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC(=O)OC2=CC(=C(C=C21)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is 7-hydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>Cl.CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1</smiles> is A hydrochloride salt that is the monohydrochloride of sotalol. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. It has the role of beta-adrenergic antagonist. It has the role of anti-arrhythmia drug. It is also related to or classified as hydrochloride.
The molecule <smiles>CCN(CC)C(=O)N[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C</smiles> is 3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]-1,1-diethylurea. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CC=N4</smiles> is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-pyridinylsulfonyl)piperazine.  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines.
The molecule <smiles>CC(=O)C1=CC=CC(=C1)C2=CSC3=C2C(=NC=N3)SC4=NN=NN4C</smiles> is 1-[3-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]phenyl]ethanone. It is also related to or classified as thienopyrimidine . It is also related to or classified as aromatic ketone.
The molecule <smiles>C1COC2=CC=CC=C2N1C3=NC=CC(=N3)NCC4=CC=CC=C4</smiles> is 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(phenylmethyl)-4-pyrimidinamine. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC(=O)O</smiles> is 4-(1-oxoeicosa-5,8,11,14-tetraenylamino)butanoic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=NC2=C(S1)C(=O)C=C(NC1=CC=C(C)C=C1)C2=O</smiles> is A member of the class of benzothiazoles that is 1,3-benzothiazole-4,7-dione substituted by methyl and (4-methylphenyl)amino groups at positions 2 and 5, respectively. It is an inhibitor of CDK4 and SETD8 and exhibits cytotoxicity towards a number of human cancer cell lines. It has the role of antineoplastic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as aminotoluene, p-quinones, benzothiazoles, secondary amino compound.
The molecule <smiles>ClC1=C(NCCN2CCOCC2)C(=O)C2=C(C=CC=N2)C1=O</smiles> is A quinolone that is quinoline-5,8-dione substituted by chloro and [2-(morpholin-4-yl)ethyl]amino groups at positions 6 and 7, respectively. It is a potent and irreversible inhibitor of Cdc25 isoforms. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of antineoplastic agent.   It is also related to or classified as organochlorine compound . It is also related to or classified as aminoquinoline . It is also related to or classified as quinolone, p-quinones, morpholines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)OCCOC</smiles> is N-[[(3S,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcarbamic acid 2-methoxyethyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)Br</smiles> is 5-bromo-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as aryl sulfide.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C=NC3=CC=CC=C32</smiles> is 1-(1-benzimidazolyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC(=NNC(=O)C1CCCC1)C2=CC=C(C=C2)NC(=O)C</smiles> is N-[1-(4-acetamidophenyl)ethylideneamino]cyclopentanecarboxamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CC1=C(C(=C(C=C1)Cl)CN2C(=O)C3=C(C=N2)C4=C(N3C)C=C(S4)C)F</smiles> is 6-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1COCCN1C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3</smiles> is 2-(4-morpholinyl)-4-benzo[h][1]benzopyranone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1(C=CC2=C(O1)C(=C(C=C2)OC)C(=O)C=CC3=CC=CC=C3)C</smiles> is LSM-2148. It has the role of precocenes. It is also related to or classified as chromenes.
The molecule <smiles>CC(C)(C)NC(=S)NN=CC1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC</smiles> is 5-[[[(tert-butylamino)-sulfanylidenemethyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN(CCC1(CC2=CC=CC=C2)O)C3=C4C=CSC4=NC=N3</smiles> is 4-(phenylmethyl)-1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinol. It is also related to or classified as thienopyrimidine . It is also related to or classified as piperidines.
The molecule <smiles>CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C4=C(C=C(C=C4)F)F</smiles> is 2,4-difluoro-N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=NOC(=O)C1=CC=C(C=C1)F)C2=NC=CS2</smiles> is 4-fluorobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O.O.O.O.O.Cl.Cl.CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O</smiles> is A hydrate that is the pentahydrate form of spectinomycin hydrochloride. An antibiotic that is active against gram-negative bacteria and used to treat gonorrhea. It has the role of antimicrobial agent. It has the role of antibacterial drug. It is also related to or classified as hydrate, hydrochloride.
The molecule <smiles>C1(=CC=CC=C1C(F)(F)F)C(C#N)=C(N)SC2=CC=C(C=C2)N</smiles> is A nitrile that is acrylonitrile in which the hydrogen attached to the same carbon as the cyano group has been replaced by an o-(trifluoromethyl)phenyl group, while the remaining hydrogens of the ethenyl group have been replaced by amino and (4-aminophenyl)sulfanyl groups. The configuration of the double bond is not specified. It is an inhibitor of MEK1 and MEK2. It has the role of neuroprotective agent. It has the role of EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor. It is also related to or classified as organic sulfide . It is also related to or classified as nitrile . It is also related to or classified as enamine . It is also related to or classified as substituted aniline, primary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1</smiles> is sparfloxacin. It is also related to or classified as quinolone, quinolinemonocarboxylic acid, N-arylpiperazine, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>COC1=CC2=C(C=C1)N(C(=O)C1=C(Cl)C(Cl)=CC=C1)C(C)=C2CCN1CCOCC1</smiles> is A methylindole that is 2-methyl-1H-indole substituted by 2,3-dichlorobenzoyl, 2-(morpholin-4-yl)ethyl, and methoxy groups at positions 1, 3 and 5, respectively. It is a partial agonist of the cannabinoid CB2 receptor (EC50 = 0.65 nM). It has the role of CB2 receptor agonist. It has the role of analgesic. It has the role of anti-inflammatory agent.  It is also related to or classified as dichlorobenzene .  It is also related to or classified as methylindole . It is also related to or classified as benzamides, aromatic ether, morpholines, N-acylindole.
The molecule <smiles>CC(C)C1=NC(=NC(=N1)C2=CC=CC=C2)SC</smiles> is 2-(methylthio)-4-phenyl-6-propan-2-yl-1,3,5-triazine.  It is also related to or classified as organic sulfide . It is also related to or classified as methylthio-1,3,5-triazine.
The molecule <smiles>CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2CCCN)C</smiles> is 10-(3-aminopropyl)-3,4-dimethyl-9-acridinone. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C1CN(CCC1CC2=CC=CC=C2)C3=C4C=CSC4=NC=N3</smiles> is 4-[4-(phenylmethyl)-1-piperidinyl]thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as piperidines.
The molecule <smiles>NC1=CC=C(CCN2CCN(CC2)C2=CC=CC(=C2)C(F)(F)F)C=C1</smiles> is A N-arylpiperazine that is piperazine substituted by 2-(4-aminophenyl)ethyl and 3-(trifluoromethyl)phenyl groups at positions 1 and 4, respectively. It is a selective 5-HT1A serotonin receptor agonist and 5-HT1D serotonin receptor antagonist. It has the role of geroprotector. It has the role of serotonergic agonist. Its functional parent is 1-(3-(trifluoromethyl)phenyl)piperazine.    It is also related to or classified as primary arylamine . It is also related to or classified as N-alkylpiperazine, N-arylpiperazine, substituted aniline, (trifluoromethyl)benzenes.
The molecule <smiles>C1=CC=C(C=C1)COC(=O)NNC(=O)C2=NC3=CC=CC=C3N2</smiles> is N-[[1H-benzimidazol-2-yl(oxo)methyl]amino]carbamic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CN(C)CC1=C(OC2=CC=CC=C12)C(=O)NCCOC1=CC=C(C=C1)C(=O)NO</smiles> is A 1-benzofuran substituted by {2-[4-(hydroxycarbamoyl)phenoxy]ethyl}aminocarbonyl and (dimethylamino)methyl groups at positions 2 and 3, respectively. It is a potent pan-HDAC inhibitor whose major target is HDAC1 (Ki = 7 nM). It has the role of radiosensitizing agent. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide . It is also related to or classified as hydroxamic acid, aromatic ether, 1-benzofurans, tertiary amino compound.
The molecule <smiles>CC(=NOC(=O)C1=CC=C(C=C1)I)C2=NC=CS2</smiles> is 4-iodobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1CC(C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43</smiles> is cyclobutanecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester. It is also related to or classified as cyclobutanes, naphthalenes.
The molecule <smiles>CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1C=C(C=C3)C(=O)O)OC)OC)OC</smiles> is (7S)-7-acetamido-1,2,3-trimethoxy-6,7-dihydro-5H-dibenzo[5,3-b:1',2'-e][7]annulene-9-carboxylic acid.  It is also related to or classified as alkaloid . It is also related to or classified as acetamides, carbotricyclic compound.
The molecule <smiles>CCCC1=CC(=NO1)C(=O)N(C2CCCCC2)C3CCCCC3</smiles> is N,N-dicyclohexyl-5-propyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2</smiles> is N-[2-[3-(dimethylamino)propylthio]phenyl]-3-phenyl-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CCOC(=O)NC1=NC2=CC=CC=C2N1</smiles> is N-(1H-benzimidazol-2-yl)carbamic acid ethyl ester. It is also related to or classified as benzimidazoles, carbamate ester.
The molecule <smiles>CC(=O)OCCNC(=O)C1=CN=CC=C1</smiles> is acetic acid 2-[[oxo(3-pyridinyl)methyl]amino]ethyl ester. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.