mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC(=C1)[N+](=O)[O-])NCC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]</smiles> is 2-(3-nitroanilino)-N-[(5-nitro-2-furanyl)methylideneamino]acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-nitrosourea that is an antibiotic produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of DNA synthesis inhibitor. It is also related to or classified as N-acylglucosamine . It is also related to or classified as N-nitrosoureas.
The molecule <smiles>CCCCCCC(=O)OC1CC(NC(C1)(C)C)(C)C</smiles> is heptanoic acid (2,2,6,6-tetramethyl-4-piperidinyl) ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O</smiles> is a scyllo-inositol phosphate compound having a phosphate group in the 5-position and amino groups in place of hydroxy groups in the 1- and 3-positions. Its functional parent is streptamine. It is also related to or classified as scyllo-inositol phosphate.
The molecule <smiles>COC1=C(C=C(C(=C1)C=C2C(=O)OC(=N2)C3=CC=CC=C3)F)OCC4=CC=CC=C4</smiles> is 4-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-phenyl-5-oxazolone. 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@@H](COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O</smiles> is (2R)-1-[(4,8-dimethoxy-7-furo[2,3-b]quinolinyl)oxy]-3-methylbutane-2,3-diol. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C1=CC(=CC=C1CCN=C(N)SCCCC2=CN=CN2)I</smiles> is N'-[2-(4-iodophenyl)ethyl]carbamimidothioic acid 3-(1H-imidazol-5-yl)propyl ester. It is also related to or classified as organoiodine compound .
The molecule <smiles>C1=CC(=CC=C1C(=O)NCCN)Cl</smiles> is N-(2-aminoethyl)-4-chlorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 6 respectively. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as dihydroxyflavanone.
The molecule <smiles>CNC1=NC=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)Br</smiles> is A pyridopyrimidine that is pyrido[3,4-d]pyrimidine-4,6-diamine in which the amino groups at positions 4 and 6 are substituted by a m-bromophenyl group and a methyl group, respectively.  It is a potent, cell-permeable, reversible ATP-competitive inhibitor of EGFR tyrosine kinase activity [IC50 values of 0.008, 49 and 52 nM for EGFR, ErbB2 (HER2) and Erb4 (HER4)]. It does not inhibit FGF or PDGF-mediated tyrosine phosphorylation. Induces G1 cell cycle arrest in MCF10A cells and is antiproliferative in A431 human epidermal carcinoma cells. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as diamine .   It is also related to or classified as pyridopyrimidine . It is also related to or classified as aromatic amine, bromobenzenes, secondary amino compound.
The molecule <smiles>[H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CC[C@@H]3O</smiles> is A strigolactone in which the tricyclic lactone moiety bears a hydroxy substitutuent at the position para to the gem-dimethyl group.  It is also related to or classified as secondary alcohol . It is also related to or classified as indenofuran, strigolactone.
The molecule <smiles>CCSC1=NC(=NC(=N1)C(Cl)Cl)C2=CC=CC=C2</smiles> is 2-(dichloromethyl)-4-(ethylthio)-6-phenyl-1,3,5-triazine. It is also related to or classified as organic sulfide . It is also related to or classified as 1,3,5-triazines.
The molecule <smiles>CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)C4=CC=CC=C4</smiles> is 2,4-dimethyl-6-phenyl-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>CC1=NC2=C(C=C(C=C2C(=C1)NC(=O)NC3=CC=C(C=C3)N(C)C)F)F</smiles> is 1-(6,8-difluoro-2-methyl-4-quinolinyl)-3-[4-(dimethylamino)phenyl]urea. It is also related to or classified as organohalogen compound . It is also related to or classified as quinolines.
The molecule <smiles>C1CCC(CC1)NC(=O)C2(CCCCC2)N(CC3=CC=CO3)C(=O)C4=CC=CC=N4</smiles> is N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-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>CNC(=S)NN=CC1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC</smiles> is 1-(2,4-difluorophenyl)-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>CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC</smiles> is N-(6-propoxy-1H-benzimidazol-2-yl)carbamic acid methyl ester. It is also related to or classified as benzimidazoles, carbamate ester.
The molecule <smiles>CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(N2CC4=CC=CC=C4)C=CS3)OCC</smiles> is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4Cl</smiles> is 5-(2-chlorophenyl)-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>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4C(F)(F)F</smiles> is 4-[(1-methyl-5-tetrazolyl)thio]-5-[2-(trifluoromethyl)phenyl]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>Nc1nc(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1</smiles> is A ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as N-glycosyl compound . It is also related to or classified as ribose triphosphate, pyrimidone, aminopyrimidine.
The molecule <smiles>C1=CC(=CC=C1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-]</smiles> is N-[3-(N-(2-chloro-1-oxoethyl)-4-nitroanilino)propyl]-2,2,2-trifluoroacetamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as trifluoroacetamide, C-nitro compound.
The molecule <smiles>C1=CSC(=C1)C2=NC(=CS2)C(=O)NNC(=O)C3=CC=C(C=C3)Cl</smiles> is N'-[(4-chlorophenyl)-oxomethyl]-2-thiophen-2-yl-4-thiazolecarbohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1CCC(=NOC(=O)NCCCCCCNC(=O)ON=C2CCCCC2)CC1</smiles> is N-[6-[[(cyclohexylideneamino)oxy-oxomethyl]amino]hexyl]carbamic acid (cyclohexylideneamino) ester. It is also related to or classified as carbamate ester, organonitrogen compound.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)C=CC2=CC=C(C=C2)Cl</smiles> is 3-(4-chlorophenyl)-N-(3-methoxyphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)OC</smiles> is 5-(3-methoxyphenyl)-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>CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC(=C(C=C4F)F)F</smiles> is 2,4-dimethyl-6-[(2,4,5-trifluorophenyl)methyl]-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>CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CN=C(C=C4)C</smiles> is latrepirdine. It has the role of geroprotector. It is also related to or classified as methylpyridines, pyridoindole.
The molecule <smiles>COC(=O)C1=CSC(=N1)C(=O)C2=CNC3=CC=CC=C32</smiles> is 2-[1H-indol-3-yl(oxo)methyl]-4-thiazolecarboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-]</smiles> is 3-nitropropanoic acid [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris(3-nitro-1-oxopropoxy)-2-oxanyl]methyl ester. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)C[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=CC=C2</smiles> is (3S)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylic acid dimethyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CN(C2=CC=CC=C21)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CC=C5</smiles> is 2-(2,3-dihydroindol-1-yl)-N-(phenylmethyl)-4-quinazolinamine. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C1CN(CCC1OC2=CC=CC=C2)C3=C4C=CSC4=NC=N3</smiles> is 4-(4-phenoxy-1-piperidinyl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)NC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCCC3)NCCO</smiles> is N-[2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>OC1=C(NC(=O)NC2=CC=CC=C2Br)C=CC(=C1)[N+]([O-])=O</smiles> is A member of the class of phenylureas that is urea in which one of the amino groups is substituted by a (2-bromophenyl)amino group while the other is substituted by a (2-hydroxy-4-nitrophenyl)amino group. It is a potent CXCR2 chemokine receptor antagonist (IC50 = 22 nM). It has the role of antinociceptive agent. It has the role of CXCR2 antagonist. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It is also related to or classified as phenylureas, nitrophenol, bromobenzenes.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4Br</smiles> is 5-(2-bromophenyl)-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>CC(C)C(=O)NC1=CC=C(C=C1)C2=C(C3=C(S2)N(C=C(C3=O)C(=O)OC(C)C)CC4=C(C=CC=C4F)F)CN(C)CC5=CC=CC=C5</smiles> is 7-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-[[methyl-(phenylmethyl)amino]methyl]-4-oxo-5-thieno[2,3-b]pyridinecarboxylic acid propan-2-yl ester. It is also related to or classified as isopropyl ester . It is also related to or classified as thienopyridine.
The molecule <smiles>CC(C)(C)OC(=O)NC1CCN(CC1)C2=NC(=CS2)C3=CC=C(C=C3)Br</smiles> is N-[1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinyl]carbamic acid tert-butyl ester. It is also related to or classified as dialkylarylamine, tertiary amino compound.
The molecule <smiles>COC1CCC(CC1)C(=O)C2=CC3=CC4=C(N=C3C=C2)OCCC4</smiles> is 3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl-(4-methoxycyclohexyl)methanone. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CC(=O)N1CCC(=CC1)C2=CC(=C(C=C2)OC(=O)C)OC</smiles> is acetic acid [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)Cl</smiles> is 5-(4-chlorophenyl)-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>C1=CC(=CC=C1C(=O)NP(=O)(N)N)F</smiles> is N-diaminophosphoryl-4-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1</smiles> is N-succinylsulfathiazole. Its functional parent is sulfathiazole. It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC(=C(C=C2)F)F</smiles> is 4-[2-[[(3,4-difluorophenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1NC(=O)CCl</smiles> is 2-chloro-N-(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)C1=CC=CC=C1C2=CSC3=C2C(=NC=N3)SC4=NN=NN4C</smiles> is 1-[2-[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>C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC</smiles> is LSM-3557. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=C(C=C(C=C4)F)F</smiles> is 6-[(2,4-difluorophenyl)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>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)S(=O)(=O)C</smiles> is 5-(3-methylsulfonylphenyl)-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>CN1C2=C(C3=C1C(=O)N(N=C3)CC4=C(C=C(C=C4)F)F)SC(=C2)Br</smiles> is 2-bromo-6-[(2,4-difluorophenyl)methyl]-4-methyl-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>CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O</smiles> is octanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CN(CC#CCN1CCCC1)C(=O)C2=CC(=CC=C2)Cl</smiles> is 3-chloro-N-methyl-N-[4-(1-pyrrolidinyl)but-2-ynyl]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(=O)N(C1=CC=CC=C1OC)N=C2C(=O)C3=CC=CC=C3S2</smiles> is N-(2-methoxyphenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CC(C)[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=C2</smiles> is A hydroxamic acid that is N-hydroxy-D-valinamide in which the alpha-amino group has been substituted by isopropoxy and [biphenyl]-4-ylsulfonyl groups. A selective matrix metalloproteinase-2 (MMP-2) inhibitor, it is one of the most potent inducers of autophagy. Its physiological roles include angiogenesis, cancer metastasis, embryogenesis, tissue remodeling in development, and wound healing. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of melanin synthesis inhibitor. It has the role of EC 3.4.24.24 (gelatinase A) inhibitor. It is also related to or classified as hydroxamic acid, D-valine derivative.
The molecule <smiles>Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1</smiles> is A sulfonamide consisting of a 1,3,4-thiadiazole nucleus with a methyl substituent at C-5 and a 4-aminobenzenesulfonamido group at C-2. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It has the role of drug allergen.   It is also related to or classified as sulfonamide . It is also related to or classified as thiadiazoles, sulfonamide antibiotic.
The molecule <smiles>C1CN(CCC1C(=O)C2=CC=CS2)C3=C4C=CSC4=NC=N3</smiles> is [1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]-thiophen-2-ylmethanone. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC</smiles> is A sulfonamide consisting of pyrimidine having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. In combination with the antiprotozoal pyrimethamine (CHEBI:8673) it is used as an antimalarial. It has the role of antibacterial drug. It has the role of antimalarial. It is also related to or classified as sulfonamide . It is also related to or classified as pyrimidines.
The molecule <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCc2cccs2)CC1)COC</smiles> is an anilide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has the role of opioid analgesic. It has the role of intravenous anaesthetic. It has the role of mu-opioid receptor agonist. It has the role of anaesthesia adjuvant. It is also related to or classified as anilide . It is also related to or classified as ether . It is also related to or classified as piperidines, thiophenes.
The molecule <smiles>C1=CC=C(C=C1)CCSC2=C(C=CC=N2)C(=O)O</smiles> is 2-(2-phenylethylthio)-3-pyridinecarboxylic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>[N+](=O)([O-])O.C1(=CC=C(C=C1)CSC(CN2C=NC=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is Sulconazole nitrate. It is also related to or classified as organic nitrate salt, imidazole antifungal drug, conazole antifungal drug.
The molecule <smiles>C1CN(CCN1CC2=CC=CC=C2)C3=C4C=CSC4=NC=N3</smiles> is 4-[4-(phenylmethyl)-1-piperazinyl]thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as N-arylpiperazine.
The molecule <smiles>COC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)F)F)C=NNC(=S)NC3=CC=C(C=C3)Cl</smiles> is 5-[[[(4-chloroanilino)-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=1(C=CC(=CC1)N)S(NC2=NC=CS2)(=O)=O</smiles> is A 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antiinfective agent. It has the role of xenobiotic. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It has the role of environmental contaminant. It has the role of drug allergen. Its functional parent is sulfanilamide.    It is also related to or classified as sulfonamide . It is also related to or classified as 1,3-thiazoles, substituted aniline, sulfonamide antibiotic.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)F</smiles> is 5-(3-fluorophenyl)-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>C1CCN(CC1)CCNC(=O)C2=CC=C(C=C2)I</smiles> is 4-iodo-N-[2-(1-piperidinyl)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>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)Br</smiles> is 5-(4-bromophenyl)-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>C1=CC(=CC=C1C#N)N=C2C(=NSS2)Cl</smiles> is 4-[(4-chloro-5-dithiazolylidene)amino]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C1=CC=C(C=C1)N2C(=O)C3=C(SC=C3C(=N2)C(=O)O)N</smiles> is 5-amino-4-oxo-3-phenyl-1-thieno[3,4-d]pyridazinecarboxylic acid. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCCOC(=O)CCN1C(=O)C(=CC2=CC=CC=C2)SC1=S</smiles> is 3-[4-oxo-5-(phenylmethylene)-2-sulfanylidene-3-thiazolidinyl]propanoic acid butyl ester. It is also related to or classified as thiazolidines, thiocarbonyl compound.
The molecule <smiles>O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1</smiles> is sulfinpyrazone. It has the role of uricosuric drug. It is also related to or classified as sulfoxide . It is also related to or classified as pyrazolidines.
The molecule <smiles>CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC=CC=C4F</smiles> is 6-[(2-fluorophenyl)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>C1CN(CCC1C(=O)C2=CC=C(C=C2)Cl)C3=C4C=CSC4=NC=N3</smiles> is (4-chlorophenyl)-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone. It is also related to or classified as thienopyrimidine . It is also related to or classified as aromatic ketone.
The molecule <smiles>C1CCC(CC1)(C(=O)NC2=CC=C(C=C2)Br)N(CC3=CC=CO3)C(=O)C4=CC=CC=N4</smiles> is N-[1-[(4-bromoanilino)-oxomethyl]cyclohexyl]-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>CC(C)N1C=NC2=C1C=C(C=C2C(=O)N[C@H]3CN4CCC3CC4)Cl</smiles> is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-yl-4-benzimidazolecarboxamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])C</smiles> is 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CN(C)S(=O)(=O)C1=C(C)C=CC(=C1)[N+]([O-])=O</smiles> is A C-nitro compound that is benzene substituted by N,N-dimethylaminosulfonyl, methyl and nitro groups at positions 1, 2 and 5, respectively. It is a phosphodiesterase inhibitor selective for the PDE7 subtype (Ki = 180 nM). It has the role of geroprotector. It has the role of bone density conservation agent. It has the role of EC 3.1.4.53 (3',5'-cyclic-AMP phosphodiesterase) inhibitor.  It is also related to or classified as sulfonamide . It is also related to or classified as toluenes, C-nitro compound.