mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@]%11(O[C@]([C@@H]([C@H](C%11)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]%12(C[C@@H]([C@H]([C@@](O%12)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> is A ganglioside derivative derived from two GD1a skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. Its functional parent is alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer. It is also related to or classified as ganglioside derivative.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC[C@@H](C)\C=C(/C)\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O</smiles> is A polyketide with formula C31H38N2O7 initially isolated from Streptomyces parvulus as a result of a random screening program for farnesyl transferase (FTase) inhibitors. It is a natural product that exhibits anticancer and antibiotic properties. It has the role of antiatherosclerotic agent. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It has the role of EC 1.8.1.9 (thioredoxin reductase) inhibitor. It has the role of apoptosis inducer. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as polyketide . It is also related to or classified as tertiary alcohol .  It is also related to or classified as epoxide . It is also related to or classified as enamide . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#36-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 5, a carboxymethyl group at position 2 and a 3-oxopentanoyl group at position 3. It is a polyphenol, an oxo monocarboxylic acid and a dihydroxyanthraquinone. It is a conjugate acid of an aklanonate.
The molecule <smiles>CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO.[Cl-].[Cl-]</smiles> is the dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone. It has a role as an antitubercular agent. It contains an ethambutol.
The molecule <smiles>C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O</smiles> is A carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component. Its functional parent is (R)-lactic acid.  It is also related to or classified as lactate ester . It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C[C@@H](C(=O)[O-])[NH3+])C=C(C(OC2=CC(I)=C(OS([O-])(=O)=O)C=C2)=C(C1)I)I</smiles> is 3,3',5-triiodo-L-thyronine sulfate(1-). Its functional parent is 3,3',5-triiodo-L-thyronine zwitterion. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>O=C1CCN1</smiles> is an unsubstituted beta-lactam compound.  It is also related to or classified as beta-lactam . It is also related to or classified as beta-lactam antibiotic allergen.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(C)=O)O[C@@]6(C[C@@H]([C@H]([C@@](O6)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(C)=O)O[C@@]%10(C[C@@H]([C@H]([C@@](O%10)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> is A ganglioside derivative derived from two GM1 skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. Its functional parent is ganglioside GM1. It is also related to or classified as ganglioside derivative.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A linear tetrasaccharide derivative consisting of beta-D-glucose, N-acetyl-alpha-D-fucosamine, N-acetyl-alpha-L-quinovosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->3) and (1->3). It forms an important epitope of the Proteus vulgaris O-specific polysaccharide. It has the role of epitope. It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#36. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and a palmitoleic acid.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a linear pentasaccharide consisting of a beta-D-galactose residue, three L-glycero-alpha-D-manno-heptose residues and (at the reducing end) a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) residue linked sequentially (1->2), (1->2), (1->3) and (1->5); the structure is that of the pentasaccharide epitope from Haemophilus influenzae MAHI 4. It has a role as an epitope.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprising two D-galactose units joined via an alpha-(1->2) linkage. It has the role of epitope. It is also related to or classified as glycosylgalactose.
The molecule <smiles>CCCCCC1OC(O)CC1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is 4-hydroxynonenal glutathione conjugate. It is also related to or classified as glutathione derivative, tetrahydrofuranol.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is A twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has the role of bacterial metabolite.  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)COC(=O)C</smiles> is Myricetin 3-(6-acetylgalactoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=C(C(=NO1)C(=O)N1CCN(CC1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O</smiles> is an N-acylpiperazine that is piperazine substituted by 5-methyl-4-nitro-1,2-oxazole-3-carbonyl and bis(4-chlorophenyl)methyl groups at positions 1 and 4, respectively. It is a glutathione peroxidase 4 (GPX4) inhibitor which induces ferroptosis in cancer cells expressing the RAS oncogene. It has the role of ferroptosis inducer. It has the role of EC 1.11.1.9 (glutathione peroxidase) inhibitor. It has the role of antineoplastic agent. It has the role of prodrug. It is also related to or classified as tertiary carboxamide .     It is also related to or classified as isoxazoles . It is also related to or classified as C-nitro compound, N-acylpiperazine, N-alkylpiperazine, diarylmethane, monochlorobenzenes.
The molecule <smiles>CCCCS(=N)(=O)CC[C@@H](N)C(O)=O</smiles> is A 2-amino-4-(S-butylsulfonimidoyl)butanoic acid which has R-configuration. It is also related to or classified as 2-amino-4-(S-butylsulfonimidoyl)butanoic acid .
The molecule <smiles>C(/C(=C/OC)/C1=CC=CC=C1COC2=NC(=NC(=C2)C(F)(F)F)NC3=CC=C(C=C3Cl)Cl)(OC)=O</smiles> is A member of the class of pyrimidines that is pyrimidine which is substituted at positions 2, 4, and 6 by 2,4-dichloroanilino, trifluoromethyl, and {2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzyl}oxy groups, respectively. An acaricide used for the control of mites on citrus and cotton crops. It has the role of acaricide. It is also related to or classified as dichlorobenzene . It is also related to or classified as methyl ester .  It is also related to or classified as organofluorine compound .  It is also related to or classified as enol ether . It is also related to or classified as aromatic ether, pyrimidines, substituted aniline, secondary amino compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC</smiles> is (3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O</smiles> is the trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine. It is also related to or classified as carboxylic acid trianion, organophosphate oxoanion.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#36. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=NNC1=NC(=CS1)C2=CC=C(C=C2)Cl)C</smiles> is a member of the class of 1,3-thiazoles that is 2-[2-(propan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of bkos#9. It derives from a bkos#9. It is a conjugate acid of a bkos#9-CoA(4-).
The molecule <smiles>[H]C(=O)C([H])=C([H])CC</smiles> is an enal consisting of pent-2-ene having an oxo group at the 1-position. It is also related to or classified as enal . It is also related to or classified as monounsaturated fatty aldehyde.
The molecule <smiles>[O-]C(=O)[C@@H](NC(N)=O)CCC([O-])=O</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-glutamic acid. It is also related to or classified as N-carbamoylglutamate(2-) . It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion .
The molecule <smiles>C=1(C[C@@H](C(=O)[O-])[NH3+])C=C(C(OC2=CC(I)=C(OS([O-])(=O)=O)C(=C2)I)=CC1)I</smiles> is 3,3',5'-triiodo-L-thyronine sulfate(1-). Its functional parent is 3,3',5'-triiodo-L-thyronine zwitterion. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>O1C(=C(C(=C1C)C(=O)NC2=CC=CC=C2)C)C</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 2,4,5-trimethyl-3-furoic acid with the amino group of aniline. An obsolete fungicide formerly used to control Basidiomycetes pathogens on cereal crops. It has the role of antifungal agrochemical. It is also related to or classified as anilide . It is also related to or classified as secondary carboxamide . It is also related to or classified as furans, furanilide fungicide.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5R,6S,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)OP(=O)(O)O</smiles> is a aldonolactone phosphate that is D-xylono-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a D-xylono-1,4-lactone. It is a conjugate acid of a D-xylono-1,4-lactone-5-phosphate(2-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[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](O)[C@H]1O</smiles> is A linear tetrasaccharide derivative consisting of an alpha-D-glucosyl residue, two alpha-L-rhamnosyl residues and a 2-O-acetyl-alpha-L-rhamnose at the reducing end. It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#34-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\\C</smiles> is a 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement. It has a role as a nutraceutical, a metabolite and an antioxidant. It is a carotenoic acid, a diterpenoid and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a crocetin(2-).
The molecule <smiles>C(C(=O)COP(=O)(O)O)N</smiles> is a oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group. It is a conjugate acid of a 3-ammonio-2-oxopropyl phosphate(1-).
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is the 16beta-analogue of flumethasone. It is used as the 17,21-diacetate as a topical anti-inflammatory and antipruritic in the treatment of various skin disorders. It has the role of anti-inflammatory drug. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid, fluorinated steroid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC1CCCCC1O</smiles> is A diol that consists of a cyclohexane skeleton carrying two hydroxy substituents. It is also related to or classified as diol .
The molecule <smiles>C(=O)(C1=C(C=C(C(=C1)N2C(N(C(=CC2=O)C(F)(F)F)C)=O)F)Cl)NS(N(C)C(C)C)(=O)=O</smiles> is A member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isopropyl group, while the other has been substituted by a 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoyl group. An important BASF herbicide, not registered in Europe but sold in USA, Canada and several other countries to control weeds in a wide range of food crops. Often mixed with other products such as glyphosate. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. Its functional parent is uracil.   It is also related to or classified as monofluorobenzenes . It is also related to or classified as sulfamides, monochlorobenzenes.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. 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)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3R,9R,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#34. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CNP(=O)(OC1)N(CCCl)CCCl.O</smiles> is the monohydrate of cyclophosphamide. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent and a carcinogenic agent. It contains a cyclophosphamide.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O.[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Amido Black 10B (acid form) with two equivalents of sodium hydroxide. It has a role as a histological dye. It contains a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate.
The molecule <smiles>C[C@@H]1CCC2=C(C)[C@@]1(C)CCC(C)=CCC\C(C)=C\C2</smiles> is A diterpene that is produced by a diterpene synthase from Cephalotaxus sinensis. It has the role of plant metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+][C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS([O-])(=O)=O)C(I)=C2)C(I)=C1)C([O-])=O</smiles> is A thyroxine sulfate(1-) that has L-configuration. The major microspecies at pH 7.3. Its functional parent is L-thyroxine zwitterion. It is also related to or classified as thyroxine sulfate(1-) .
The molecule <smiles>C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C=O)[H])(C)C)OC(C)=O</smiles> is A 19-oxo steroid that is that is andrastin B in which the hydroxy group at position 19 has been oxidised to give the corresponding aldehyde. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It has the role of Penicillium metabolite. Its functional parent is andrastin B. It is a conjugate acid of andrastin A(1-).   It is also related to or classified as 17-oxo steroid . It is also related to or classified as methyl ester . It is also related to or classified as enol .   It is also related to or classified as acetate ester . It is also related to or classified as steroid aldehyde, 5beta steroid, 15-hydroxy steroid, 19-oxo steroid, meroterpenoid.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#34. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCN)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of 17alpha-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 17alpha-ethynylestradiol 3-sulfate.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=C([H])C1=CC=C(C=C1)C(F)(F)F)C2=NC(=CO2)COC3=CC=C(C=C3)CCCCN4N=NC=C4</smiles> is mubritinib has been used in trials studying the treatment of Lung Neoplasm, Renal Neoplasm, Breast Neoplasm, Ovarian Neoplasm, and Pancreatic Neoplasm. It is also related to or classified as organic molecular entity.