mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C=C2N=CC3=C(N([C@H](C)C4=CC=CC=N4)C(=O)N3)C2=C1)C1=C(C)ON=C1C</smiles> is A member of the class of imidazoquinolines that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one substituted by (1R)-1-(pyridin-2-yl)ethyl, 3,5-dimethyl-1,2-oxazol-4-yl, and methoxy groups at positions 1, 7, and 8, respectively. It is a pan-BET bromodomain inhibitor. It has the role of BET bromodomain inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer.    It is also related to or classified as isoxazoles . It is also related to or classified as pyridines, aromatic ether, imidazoquinoline.
The molecule <smiles>CCC1=C2N=C(C=C(NCC3=C[N+]([O-])=CC=C3)N2N=C1)N1CCCC[C@H]1CCO</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine substituted by ethyl, (2S)-2-(2-hydroxyethyl)piperidin-1-yl, and [(1-oxidopyridin-3-yl)methyl]amino groups at positions 3, 5, and 7, respectively. It is a potent pan-cyclin dependent kinase inhibitor that exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as piperidines, pyridine N-oxides, pyrazolopyrimidine, secondary amino compound, tertiary amino compound.
The molecule <smiles>C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=CN=C3)Br</smiles> is (5-bromo-3-pyridinyl)-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>COC(=O)\C=C\C(=O)N(O)CCCCNCC1=CC=C(COC(=O)NC2=CC=CC3=CC=CC=C23)C=C1</smiles> is A member of the class of naphthalenes that is naphthalene substituted by a {[(4-{[(4-{hydroxy[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}butyl)amino]methyl}benzyl)oxy]carbonyl}amino group at position 1. It is an inhibitor of the Jumonji C domain-containing histone trimethyl demethylases. It has the role of antineoplastic agent. It has the role of apoptosis inducer.    It is also related to or classified as methyl ester .   It is also related to or classified as enoate ester . It is also related to or classified as enamide . It is also related to or classified as benzenes, carbamate ester, hydroxamic acid, naphthalenes, secondary amino compound.
The molecule <smiles>CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC</smiles> is carbamic acid [21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-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>CC(C)C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H](NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC</smiles> is LSM-6260. It is also related to or classified as tert-butyl ester . It is also related to or classified as beta-carbolines.
The molecule <smiles>C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I</smiles> is 4-iodo-3-nitrobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]</smiles> is cobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate cyanidecobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate cyanidecobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] hydrogen. It is also related to or classified as cobalt corrinoid.
The molecule <smiles>CNC1[C@H](O[C@H]2CC([C@H](OC2C1O)OC3[C@@H](C([C@@H](CC3N)N)O)O)N)O[C@@H]4C([C@H]([C@@H](C(O4)CO)N)O)O</smiles> is (2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
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)OC([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-6436. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O</smiles> is 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>CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]3[C@@H]2C[C@@H]4[C@@H]3CC=CC(=O)NCCC[C@H]5C(=O)C(C(=O)CC4)C(=O)N5)C</smiles> is LSM-6419. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(C(C1)CC(=O)O)CN</smiles> is 2-[2-(aminomethyl)cyclohexyl]acetic acid. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=C(NS(=O)(=O)C2=CC=C(F)C=C2F)C=C(C=N1)C1=CC2=C(C=CN=C2C=C1)C1=CN=NC=C1</smiles> is A member of the class of quinolines that is quinoline which is substituted by pyridazin-4-yl and 5-[(2,4-difluorobenzene-1-sulfonyl)amino]-6-methoxypyridin-3-yl groups at positions 4 and 6, respectively. It is a highly potent inhibitor of PI3K and mTOR developed by GlaxoSmithKline and was previously in human phase 1 clinical trials for the treatment of idiopathic pulmonary fibrosis and solid tumors. It has the role of radiosensitizing agent. It has the role of autophagy inducer. It has the role of anticoronaviral agent. It has the role of antifibrotic agent. 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 is also related to or classified as sulfonamide .   It is also related to or classified as difluorobenzene . It is also related to or classified as pyridines, quinolines, aromatic ether, pyridazines.
The molecule <smiles>C[C@H]([C@@H](O)CC=C(C)C)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]4(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Thalicoside A.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C</smiles> is 3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC</smiles> is (2S,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,6S)-3-amino-6-[1-(methylamino)ethyl]-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O</smiles> is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-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>OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1</smiles> is A biflavonoid that is obtained by coupling of two molecules of (-)-epigallocatechin 3-gallate resulting in a bond between positions C-2 of the hydroxyphenyl ring. It is a natural product found in oolong tea. It has the role of anticoronaviral agent. It has the role of hypoglycemic agent. It has the role of hepatoprotective agent. It has the role of melanin synthesis inhibitor. It has the role of anti-inflammatory agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is (-)-epigallocatechin 3-gallate. It is also related to or classified as proanthocyanidin, gallate ester, biflavonoid.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]16CCC(CN6)C</smiles> is LSM-6471. It is also related to or classified as steroid . It is also related to or classified as azaspiro compound, oxaspiro compound.
The molecule <smiles>C1=CC=C(C=C1)C2=NN=C(O2)COC(=O)C3=CC=C(O3)[N+](=O)[O-]</smiles> is 5-nitro-2-furancarboxylic acid (5-phenyl-1,3,4-oxadiazol-2-yl)methyl ester. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O</smiles> is 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>CCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(C=CC(OC)=C2)N2C(C)=NN=C12</smiles> is A member of the class of triazolobenzodiazepine that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine substituted by methyl, 2-(ethylamino)-2-oxoethyl, 4-chlorophenyl, and methoxy groups at positions 1, 4S, 6, and 8, respectively. It is an orally bioavailable inhibitor of BET family of proteins that has demonstrated antitumour activity in preclinical models of solid and hematologic malignancies. It has the role of bromodomain-containing protein 4 inhibitor. It has the role of antineoplastic agent. 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 triazolobenzodiazepine, aromatic ether, monochlorobenzenes.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3R,9R,10S)-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN(CC)CCNC(C1=CC=CC=C1)C(=O)OCCC(C)C</smiles> is 2-[2-(diethylamino)ethylamino]-2-phenylacetic acid 3-methylbutyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C[N+]1(C[C@H]([C@H](C1)O)C(=O)O)C</smiles> is (3R,4R)-4-hydroxy-1,1-dimethyl-3-pyrrolidin-1-iumcarboxylic acid.  It is also related to or classified as carboxylic acid . It is also related to or classified as pyrrolidinecarboxylic acid.
The molecule <smiles>CC1CCC(CC1)NC(=O)N(CCCl)[NH2+][O-]</smiles> is LSM-6547. It is also related to or classified as carbohydrazide . It is also related to or classified as ureas.
The molecule <smiles>CN1CC(CC2(C1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br</smiles> is 5-bromo-3-pyridinecarboxylic acid (10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-yl)methyl ester. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>CC1=CC=C(C=C1)C2=CCC3=CC(=CC(=C3C2=C)C)C</smiles> is 5,7-dimethyl-4-methylene-3-(4-methylphenyl)-1H-naphthalene. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C1=CC(=NC(=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl</smiles> is 2-chloro-N-[6-[[(2-chloro-5-nitrophenyl)-oxomethyl]amino]-2-pyridinyl]-5-nitrobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(O)=O</smiles> is A gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). Its functional parent is (-)-quinic acid. Its functional parent is gallic acid.  It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid, gallate ester.
The molecule <smiles>C1CSC(=N1)NC(=O)C=CC2=CC(=C(C=C2)Cl)Cl</smiles> is 3-(3,4-dichlorophenyl)-N-(4,5-dihydrothiazol-2-yl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3R,9S,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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9S,10S)-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Brc1ccc(cc1)\N=c1/sc(=S)n2CCCCn12</smiles> is 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione. It is also related to or classified as organobromine compound . It is also related to or classified as thiadiazolopyridazine.
The molecule <smiles>CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4</smiles> is N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide.   It is also related to or classified as sulfonamide . It is also related to or classified as 1,4-naphthoquinones, piperazines.
The molecule <smiles>COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is 5,7-dihydroxy-2-(3-hydroxy-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>Brc1ccc(cc1)\N=c1/sc(=O)n2CCCCn12</smiles> is 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one. It is also related to or classified as organobromine compound . It is also related to or classified as thiadiazolopyridazine.
The molecule <smiles>CC(C)(CS)C(=O)N1CCC[C@@H]1C(=O)O</smiles> is (2R)-1-(3-mercapto-2,2-dimethyl-1-oxopropyl)-2-pyrrolidinecarboxylic acid. It is also related to or classified as tertiary carboxamide . It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>CCC1=CC=C(C=C1)C=CC(=O)NC2=NCCS2</smiles> is LSM-6645. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C(CCl)NC(=O)N(CCCl)[NH2+][O-]</smiles> is [2-chloroethyl-[(2-chloroethylamino)-oxomethyl]amino]-oxidoammonium. It is also related to or classified as carbohydrazide . It is also related to or classified as ureas.
The molecule <smiles>CC(C)C1=CC=C(C=C1)C=CC(=O)NC2=NCCS2</smiles> is N-(4,5-dihydrothiazol-2-yl)-3-(4-propan-2-ylphenyl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3R,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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC=C3C4=C(C=CC5=C4SC=N5)NC3=O</smiles> is 4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)methylamino]-N-(2-pyridinyl)benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=C(C2=O)C#CC3CC3</smiles> is LSM-6681. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3R,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(NC=N1)CCNC(=O)CCN</smiles> is 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@@H]([C@@H]([C@@H](O1)OC2C(C(CC(C2OC3C(C(C(C(O3)CN)O)O)N)N)N)O)O)COCC4C(C(C(CO4)O)O)N</smiles> is 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxy-2-oxanyl)methoxymethyl]-3-hydroxy-2-oxolanyl]oxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9R,10S)-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9S,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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O</smiles> is LSM-6702. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC1=CC=C(C=C1)C=CC(=O)NC2=NCCS2</smiles> is N-(4,5-dihydrothiazol-2-yl)-3-(4-methylphenyl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC</smiles> is docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester. It is also related to or classified as polyunsaturated fatty ester.
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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3R,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4F)C(=O)OCCOC</smiles> is 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid 2-methoxyethyl ester. It is also related to or classified as 2-methoxyethyl ester . It is also related to or classified as quinolines.
The molecule <smiles>CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O</smiles> is A member of the class of  barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has the role of sedative. It is also related to or classified as barbiturates . It is also related to or classified as organosulfur compound.
The molecule <smiles>CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1</smiles> is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted by a 1-[3-(cyanomethyl)-1-(ethanesulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl group at position 5. It is an FDA approved selective Janus Kinase 1 and 2 (JAK1 and JAK2) inhibitor used for the treatment of rheumatoid arthritis. It has the role of antiviral agent. It has the role of immunosuppressive agent. It has the role of antirheumatic drug. It has the role of anti-inflammatory agent. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as nitrile .  It is also related to or classified as sulfonamide . It is also related to or classified as pyrazoles, pyrrolopyrimidine, azetidines.
The molecule <smiles>C[C@H]1CC=CC(=O)[C@H]([C@H](CC=CC2=CC(=CC(=C2C(=O)O1)O)OC)O)O</smiles> is (5S,6S,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>COCC(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO</smiles> is (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F</smiles> is (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.