mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N</smiles> is A member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 2-fluoro-5-methylphenyl group, while the other is substituted by a p-(3-amino-1H-indazol-4-yl)phenyl group. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinases. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as phenylureas, aromatic amine, indazoles.
The molecule <smiles>[H][C@@]1(Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1cc(O)c2O[C@]([H])([C@H](CO)c2c1)c1ccc(O)c(OC)c1</smiles> is A flavonolignan isolated from Silybum marianum and has been shown to exhibit inhibitory activities against lipoxygenase and prostaglandin synthetase. It has the role of metabolite. It has the role of lipoxygenase inhibitor. It has the role of radical scavenger. It has the role of prostaglandin antagonist. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as polyphenol, aromatic ether, 1-benzofurans, flavonolignan.
The molecule <smiles>COC1=CC=C(C=C1)S(=O)(=O)N(C(C)=O)C1=CC=CC=C1\C=C\C1=CC=[N+]([O-])C=C1</smiles> is an N-sulfonylcarboxamide that is N-[(4-methoxyphenyl)sulfonyl]acetamide in which the hydrogen of the NH group is substituted by a 2-[(E)-2-(1-oxidopyridin-4-yl)ethenyl]phenyl group. It is a potent inhibitor of polo-like kinase 1 (PLK1) that exhibits antineoplastic activity. It has the role of EC 2.7.11.21 (polo kinase) inhibitor. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of apoptosis inducer.    It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as monomethoxybenzene, pyridine N-oxides, olefinic compound.
The molecule <smiles>CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=CC=CC(=N2)C(C)(C)O)C=C1</smiles> is A member of the class of pyrazolopyrimidines that is 1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one substituted by 6-(2-hydroxypropan-2-yl)pyridin-2-yl, prop-1-en-3-yl, [4-(4-methylpiperazin-1-yl)phenyl]amino groups at positions 1, 2, and 6, respectively. It is a potent and selective oral inhibitor of WEE1 kinase. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.  It is also related to or classified as tertiary alcohol . It is also related to or classified as pyridines, pyrazolopyrimidine, N-arylpiperazine, N-methylpiperazine, secondary amino compound.
The molecule <smiles>CC1=CC(=NN1)NC2=NC(=NC=C2Cl)NC(C)C3=NC=C(C=N3)F</smiles> is 5-chloro-N2-[1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>CS(=O)(=O)C1=CC=CC(CNC2=NC(NC3=CC4=C(NC(=O)CC4)C=C3)=NC=C2C(F)(F)F)=C1</smiles> is A quinolone that is 3,4-dihydroquinolin-2(1H)-one substituted by a [4-{[3-(methylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino group at position 6. It is a potent inhibitor of focal adhesion kinase (IC50 = 4 nM). It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of apoptosis inducer. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor.   It is also related to or classified as sulfone . It is also related to or classified as organofluorine compound . It is also related to or classified as benzenes, quinolone, aminopyrimidine, secondary amino compound.
The molecule <smiles>[Si](O[Si](O[Si](C)(C)C)(C)C)(C)(C)C</smiles> is an organosiloxane that is trisiloxane in which all the hydrogens have been replaced by methyl groups. It is also related to or classified as organosiloxane.
The molecule <smiles>[H][C@@]1(Oc2cc(ccc2O[C@@H]1CO)[C@@]1([H])Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1ccc(O)c(OC)c1</smiles> is A flavonolignan isolated from milk thistle, Silybum marianum, that has been shown to exhibit antioxidant and antineoplastic activities. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of hepatoprotective agent. It has the role of plant metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as polyphenol, aromatic ether, benzodioxine, flavonolignan.
The molecule <smiles>CC(C1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC=CC=C4F)O</smiles> is 6-[(2-fluorophenyl)methyl]-2-(1-hydroxyethyl)-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>C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O</smiles> is (13S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1</smiles> is silver(1+) sulfadiazinate. It has the role of antimicrobial agent. It has the role of antibacterial drug. It is also related to or classified as silver salt, sulfonamidate, pyrimidines.
The molecule <smiles>CN1C(NC2=CC=C(C=C2)C(F)(F)F)=NC2=C1C=CC(OC1=CC(=NC=C1)C1=NC=C(N1)C(F)(F)F)=C2</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by methyl, [4-(trifluoromethyl)phenyl]amino, and {2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy groups at positions 1, 2, and 5, respectively. It is an inhibitor of RAF kinases, including the BRAF V600E mutant. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer. It has the role of B-Raf inhibitor.       It is also related to or classified as organofluorine compound . It is also related to or classified as benzimidazoles, imidazoles, pyridines, aromatic ether, substituted aniline, (trifluoromethyl)benzenes.
The molecule <smiles>COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1</smiles> is Simplexoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C</smiles> is 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-[(4-nitrophenyl)methyl] ester. It is also related to or classified as cinnamate ester.
The molecule <smiles>CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC</smiles> is butanoic acid [2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester. It is also related to or classified as 3',5'-cyclic purine nucleotide.
The molecule <smiles>CC(=O)O[C@@H]1CC2[C@](CCC(=O)C2(C)C)(C3[C@@]1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C</smiles> is acetic acid [(1R,4bR,5R,10aR,12aR)-1-(3-furanyl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f][2]benzopyran-5-yl] ester. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)N1N=C(C2=C1N=CN=C2N)C1=CC2=C(OC(N)=N2)C=C1</smiles> is A 1,3-benzoxazole substituted by amino and 4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl groups at positions 2 and 5, respectively. It is a ATP-competitive inhibitor of mTORC1 and mTORC2 that exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of mTOR inhibitor. It has the role of apoptosis inducer. It is also related to or classified as aromatic amine, pyrazolopyrimidine, primary amino compound, 1,3-benzoxazoles.
The molecule <smiles>COC1=CC2=C(OC3=C(F)C=C(NC(=O)C4(CC4)C(=O)NC4=CC=C(F)C=C4)C=C3)C=CN=C2C=C1OCCCN1CCOCC1</smiles> is A quinoline substituted by 2-fluoro-4-[({1-[(4-fluorophenyl)carbamoyl]cyclopropyl}carbonyl)amino]phenoxy, methoxy, and 3-(morpholin-4-yl)propoxy groups at positions 4, 6 and 7, respectively. It is a multi-kinase inhibitor. It has the role of antineoplastic agent. It has the role of vascular endothelial growth factor receptor antagonist. It has the role of apoptosis inducer. It has the role of c-Met tyrosine kinase inhibitor.      It is also related to or classified as monofluorobenzenes . It is also related to or classified as quinolines, aromatic ether, dicarboxylic acid diamide, morpholines, cyclopropanes.
The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC</smiles> is 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-(2-methoxyethyl) ester O5-(3-phenylprop-2-enyl) ester. It is also related to or classified as 2-methoxyethyl ester . It is also related to or classified as dihydropyridine .
The molecule <smiles>C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)N(C(=O)C6=CC=CC=C6)C(=O)C7=CC=CC=C7</smiles> is LSM-1312. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCOC(=O)CCCC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5</smiles> is LSM-1287. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)OC)SC(=C2)S(=O)C</smiles> is 6-[(3-methoxyphenyl)methyl]-4-methyl-2-methylsulfinyl-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>CC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)N</smiles> is 1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]-2-propanamine. Its functional parent is serotonin. It is also related to or classified as tryptamines.
The molecule <smiles>CCCC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)C3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> is butanoic acid [(4aS,7S,7aS)-2-hydroxy-2-oxo-6-[6-oxo-2-(1-oxobutylamino)-3H-purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester. It is also related to or classified as 3',5'-cyclic purine nucleotide.
The molecule <smiles>CCCC(=O)NC1=NC=NC2=C1N=CN2C3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> is butanoic acid [(4aR,7R,7aR)-2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester. It is also related to or classified as 3',5'-cyclic purine nucleotide.
The molecule <smiles>CC(C)(C)OC(=O)NCC(=O)NNC(=O)C(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2</smiles> is 3-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxoethyl]hydrazo]-3-oxo-2-phenylpropanoic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)N)SC(=C2)S(=O)C</smiles> is 6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-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>CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N</smiles> is 2-aminopropanoic acid [1-(4-chlorophenyl)-2-methylpropan-2-yl] ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC(=O)OC1=C(C2=C(C=C1)C3C4=CC(=C(C(=C4CC3(CO2)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is acetic acid (4,8,9,10-tetraacetyloxy-6a-hydroxy-7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3-yl) ester. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)OC(=O)C1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)O</smiles> is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carboxylic acid propan-2-yl ester. It is also related to or classified as isopropyl ester . It is also related to or classified as indolyl carboxylate ester.
The molecule <smiles>C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> is (13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>CCOC(=O)CC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5</smiles> is LSM-1315. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC</smiles> is carbamic acid (6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1NC(=O)CC(C(=O)O)N)OC2=CC(=C(C=C2Br)F)F</smiles> is 2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC</smiles> is 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-(phenylthio)ethyl] ester. It is also related to or classified as dihydropyridine .
The molecule <smiles>COC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)Cl)C(=O)CCl</smiles> is 2-(4-chloro-N-(2-chloro-1-oxoethyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC12CCC(=O)C(=O)C1CCC3C2CCC4(C3CCC4=O)C</smiles> is 10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-trione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)O</smiles> is (13S,17S)-13-methyl-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>C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@]2(CC=C)O</smiles> is (13S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O</smiles> is 5-hydroxy-3-(4-hydroxyphenyl)-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O</smiles> is 2-hydroxybenzoic acid (3,3,5-trimethylcyclohexyl) ester. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>COC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)Cl)C(=O)CCl</smiles> is 2-(3-chloro-N-(2-chloro-1-oxoethyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1C(C(=O)C2=C(S1(=O)=O)C=CS2)C(=O)NC3=CC=CC=N3</smiles> is 2-methyl-1,1,4-trioxo-N-(2-pyridinyl)-3H-thieno[2,3-e]thiazine-3-carboxamide. 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(C1CCC2=O)CCC4=C3C=CC(=C4)O</smiles> is (13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32</smiles> is 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1CC(CN(C1)C(=O)C[C@@H](C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O)C</smiles> is (3S)-3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1-piperidinyl)-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>CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5</smiles> is N-[(4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl)methyl]carbamic acid (phenylmethyl) ester. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>CC1CCCN(C1)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)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methyl-1-piperidinyl)-1-propanone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H]1O</smiles> is sisomycin.   It is also related to or classified as beta-L-arabinoside . It is also related to or classified as amino cyclitol glycoside, aminoglycoside antibiotic, monosaccharide derivative.
The molecule <smiles>COC1=CC=CC(=C1)N(C(C2=CC=CS2)C(=O)NCCC3=CC=CC=C3)C(=O)CCl</smiles> is 2-(N-(2-chloro-1-oxoethyl)-3-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@]12CCC3[C@H]4CCC(=O)C=C4CCC3C1CC[C@]2(C#C)O</smiles> is (10R,13S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CN=CC=C2)N(C3=CC=C(C=C3)F)C(=O)CCl</smiles> is 2-(N-(2-chloro-1-oxoethyl)-4-fluoroanilino)-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(=O)O[C@H]1CCN2C[C@@H](N)CCC12</smiles> is an indolizidine alkaloid that is octahydroindolizine substituted by an amino group at position 6 and an acetyloxy group at position 1. It has the role of metabolite. It has the role of mycotoxin.  It is also related to or classified as acetate ester . It is also related to or classified as indolizidine alkaloid.
The molecule <smiles>Cc1c[nH]c2ccccc12</smiles> is A methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. It has the role of mammalian metabolite. It has the role of human metabolite. It is also related to or classified as methylindole .
The molecule <smiles>CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)(C)CCN1C[C@@H]2[C@H](C1)C2CNC(=O)C3=CC(=CC(=C3)Cl)Cl</smiles> is 3,5-dichloro-N-[[(1S,5R)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>COc1ccc2c(OC)c3ccoc3nc2c1OC</smiles> is Skimmianine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle, alkaloid antibiotic.
The molecule <smiles>COC1=CC=CC=C1C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)C6=CC=CC=C6</smiles> is LSM-1547. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1</smiles> is A pentamethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 3' and 4' respectively. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as pentamethoxyflavone.
The molecule <smiles>COC1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)CCl</smiles> is 2-(N-(2-chloro-1-oxoethyl)-4-methoxyanilino)-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>CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(CC(=O)CO)C(=O)SCF)C)O)F)C)F</smiles> is 6,9-difluoro-11-hydroxy-17-(3-hydroxy-2-oxopropyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic acid S-(fluoromethyl) ester. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC</smiles> is 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.
The molecule <smiles>C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)NC(=O)C6=CC=CC=C6</smiles> is LSM-1675. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1CCN(CC1)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)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-methyl-1-piperidinyl)-1-propanone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O</smiles> is 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3)OC</smiles> is 7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[Na+].[Na+].[H]O[H].[H]O[H].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N</smiles> is A hydrate that is the dihydrate form of sodium nitroprusside. It has the role of vasodilator agent. It has the role of nitric oxide donor. It is also related to or classified as hydrate.
The molecule <smiles>CC(C(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F</smiles> is 2-[[2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-1-oxopropyl]amino]-2-phenylacetic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as peptide .
The molecule <smiles>COC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NCCC3=CC=CC=C3)C(=O)CCl</smiles> is 2-(N-(2-chloro-1-oxoethyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide. 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)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)COC</smiles> is N-tert-butyl-2-(4-tert-butyl-N-(2-methoxy-1-oxoethyl)anilino)-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>COP(=O)(C(C1=CC=C(C=C1)Cl)OP(=O)(OC)OC)OC</smiles> is phosphoric acid [(4-chlorophenyl)-dimethoxyphosphorylmethyl] dimethyl ester. It is also related to or classified as trialkyl phosphate.
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]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[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 Solamargine. It is also related to or classified as steroid . It is also related to or classified as azaspiro compound, oxaspiro compound.