mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O</smiles> is pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>OC(=O)C\C(=C/C=C(\O)C(O)=O)C(O)=O</smiles> is A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid in which the double bond geometry is specified as (2E,4Z). It is a conjugate acid of (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-). It is also related to or classified as 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid .
The molecule <smiles>COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC</smiles> is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5, 6 and 7. It has a role as an antibacterial agent and a metabolite. It is an aromatic ether and a member of coumarins. It derives from a coumarin.
The molecule <smiles>OC(=O)\C=C\C(O)=O.CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C</smiles> is A fumarate salt prepared from equimolar amounts of tenofovir disoproxil and fumaric acid. It is used in combination therapy for the treatment of HIV infection. It has the role of antiviral drug. It has the role of prodrug. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as fumarate salt.
The molecule <smiles>CCC/C(=C/C(=O)N[C@@H](CCC(=O)N)C(=O)[O-])/C</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine.
The molecule <smiles>CS(=O)CCCCCCCCC#N</smiles> is a member of the class of aliphatic nitriles that is nonanenitrile in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is an aliphatic nitrile and a sulfoxide.
The molecule <smiles>CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C</smiles> is an organic phosphonate that is the disoproxil ester of tenofovir. A prodrug for tenofovir, an HIV-1 reverse transcriptase inhibitor, tenofovir disoproxil is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has the role of antiviral drug. It has the role of prodrug. It has the role of HIV-1 reverse transcriptase inhibitor. Its functional parent is tenofovir (anhydrous). It is also related to or classified as organic phosphonate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N</smiles> is a secondary carboxamide resulting from the formal condensation of the amino group of (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol with the carboxy group of dichloroacetic acid. It is an intermediate used in the biosynthesis pathway of the antibiotic, chloramphenicol. It has a role as a prodrug. It is a secondary carboxamide, a diol, a substituted aniline and an organochlorine compound.
The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\\4/C(=C(C(=O)N4)C=C)C</smiles> is a member of the class of biladienes that is a linear tetrapyrrole with the dipyrrole units being of both exovinyl and endovinyl type. A product of heme degradation, it is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin. It has a role as an antioxidant, a human metabolite and a mouse metabolite. It is a member of biladienes and a dicarboxylic acid. It contains a 24G7 epitope. It is a conjugate acid of a bilirubin(2-).
The molecule <smiles>O.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O</smiles> is A hydrate that is the monohydrate form of anhydrous tenovir. It has the role of antiviral drug. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>CCCCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-decanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-decanoyl-(2S)-hydroxyglycine.
The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a dodecasaccharide derivative in  which two alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-xylosyl-(1->2)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl(1->4)-N-acetyl-beta-D-glucosamine tetrasaccharide. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O</smiles> is a L-cysteine derivative. It has a role as a mouse metabolite. It is a conjugate acid of a N-[(R)-pantothenoyl]-L-cysteinate.
The molecule <smiles>C[C@@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose.
The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A doubly-charged organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 7-methylguanosine 5'-diphosphate(1+); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-37699. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OC[C@@]31O)O)O</smiles> is a organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a histological dye, a biological pigment, an immunosuppressive agent, a plant metabolite, an anti-inflammatory agent, an antibacterial agent, an antineoplastic agent, an antioxidant, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 3.4.24.24 (gelatinase A) inhibitor and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is an organic heterotetracyclic compound, a tertiary alcohol, a member of phenols, an enol and a member of quinomethanes.
The molecule <smiles>[H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C</smiles> is A tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by a 4-methylpent-3-en-1-yl group at position 8 (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes. It has the role of metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as tetracyclic triterpenoid.
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)CC3=CC=C(C=C3)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-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>CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)C</smiles> is a polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group. It is a polyprenylhydroquinone and a terpenoid.
The molecule <smiles>C[C@@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2</smiles> is A sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has the role of metabolite. It is also related to or classified as sesquiterpene .
The molecule <smiles>CCCCCCCCCCCCCC(=O)CC(O)=O</smiles> is an oxo-fatty acid comprising palmitic acid having an oxo group at the 3-position; an intermediate in fatty acid biosynthesis. Its functional parent is hexadecanoic acid.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as 3-oxo fatty acid.
The molecule <smiles>CN1C(=O)[C@@]2(C3=C(C4=C(C5=CC=CC=C5N4[C@@]2(C1=O)O)OC)NC6=C3C=C(C=C6)Cl)O</smiles> is an organic heterohexacyclic compound that is cladoniamide B in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.
The molecule <smiles>C1C2(CN1C(=O)C3=CC=CC=C3)[C@@H]([C@@H](N2CC4=C(C=CC(=C4)F)F)CO)C5=CC=CC=C5</smiles> is [(2R,3R)-1-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-phenylmethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2</smiles> is A sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2R)-6-methylhept-5-en-2-yl group attached at position 5. It has the role of metabolite. It is also related to or classified as sesquiterpene .
The molecule <smiles>OC(=O)CCCC(=O)CC(O)=O</smiles> is an oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position. Its functional parent is pimelic acid. It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>C(CCCCO)CCC/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is trans-undec-2-enoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-undec-2-enoic acid.
The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@@]2(C1)OC(C)=O)c1ccc(=O)oc1</smiles> is Lanceotoxin A. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
The molecule <smiles>CC1=CC(C)=C(NC(=O)C2=CC(=CC(=C2)C#N)S(F)(F)(F)(F)F)C=C1N1C=CN2N=C(C=C12)C1=CC=CN=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-cyano-5-(pentafluoro-lambda(6)-sulfanyl)benzoic acid with the amino group of 2,4-dimethyl-5-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]aniline. It is a potent TIE-2 inhibitor (Kd = 1.6 nM) which displays in vivo efficacy in some murine glioma models. 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 secondary carboxamide . It is also related to or classified as nitrile .     It is also related to or classified as organofluorine compound . It is also related to or classified as imidazopyrazole, benzamides, pyridines, organosulfur compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O</smiles> is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C\C1=C/CC\C(C)=C\[C@H]2[C@@H](CC1)C2(C)C</smiles> is A sesquiterpene derived from germacrane by dehydrogenation across the C(1)-C(10) and C(4)-C(5) bonds and cyclisation across the C(8)-C(9) bond. It has the role of metabolite. It is also related to or classified as sesquiterpene .
The molecule <smiles>N[C@@H](CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens. It has the role of Escherichia coli metabolite. Its functional parent is LL-2,6-diaminopimelic acid. It is a conjugate acid of N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-galactose.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> is N-acetyl-beta-muramic acid 6-phosphate. Its functional parent is N-acetyl-beta-D-muramic acid. It is a conjugate acid of N-acetyl-beta-muramate 6-phosphate. It is also related to or classified as N-acetylmuramic acid 6-phosphate .
The molecule <smiles>[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C</smiles> is A diterpene derived from pimarane by dehydrogenation across the  C(8)-C(14) and C(15)-C(16) bonds. It has the role of metabolite. It is also related to or classified as diterpene .
The molecule <smiles>CC1(C2CCC1(C(=O)C2)C)C</smiles> is a cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid. It has a role as a plant metabolite. It is a bornane monoterpenoid and a cyclic monoterpene ketone.
The molecule <smiles>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4C)CN3C2=C1[O-])O)COC(=O)N)OC</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin B.
The molecule <smiles>CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNCCOC</smiles> is [(2R,3S,4S)-1-(4-ethyl-2-thiazolyl)-4-[(2-methoxyethylamino)methyl]-3-phenyl-2-azetidinyl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C\C(C=C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C</smiles> is A diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It is also related to or classified as diterpene .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both myristoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)C[NH+]2CCC</smiles> is an ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide. It is a conjugate acid of pergolide. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7S,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(#N)S</smiles> is a hydracid that is cyanic acid in which the oxygen is replaced by a sulfur atom. It has a role as an Escherichia coli metabolite. It is a hydracid, a one-carbon compound and an organosulfur compound. It is a conjugate acid of a thiocyanate. It is a tautomer of an isothiocyanic acid.
The molecule <smiles>OC(=O)\C=C/c1cccc(O)c1</smiles> is the cis-stereoisomer of 3-coumaric acid. It is also related to or classified as 3-coumaric acid .
The molecule <smiles>CCCC[C@@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC</smiles> is A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is also related to or classified as methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA(4-).
The molecule <smiles>[H][C@@]12[C@H](C)CC[C@H](O)[C@@]1(C)CC[C@@H]1[C@H]2C1(C)C</smiles> is A carbotricyclic compound that consists of decahydro-1H-1H-cyclopropa[a]naphthalene bearing four methyl substituents at position 1, 1, 3a and 7 as well as a hydroxy substituent at position 4 (the (1aR,3aS,4S,7R,7aS,7bR)-diastereomer).  It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>OC(=O)CC(\C=C\C(=O)C(O)=O)C(O)=O</smiles> is (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid. It is a conjugate acid of (3E)-5-oxopent-3-ene-1,2,5-tricarboxylate. It is also related to or classified as 5-oxopent-3-ene-1,2,5-tricarboxylic acid .
The molecule <smiles>CCC(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-oxo-2-{(4-propanamidophenyl)[(thiophen-3-yl)methyl]amino}ethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a dicarboxylic acid diamide, a secondary carboxamide, a tertiary carboxamide and a member of thiophenes.
The molecule <smiles>CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C</smiles> is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl group at the nitrogen atom. It is used as an antidepressant. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a dibenzoazepine and a tertiary amino compound. It derives from an imipramine.
The molecule <smiles>CC1=CC=C(CC1)[C@@]1(C)CCCC1(C)C</smiles> is A sesquiterpene that consists of cyclohexa-1,3-diene bearing a methyl substituent at position 1 and an (S)-1,2,2-trimethylcyclopent-1-yl group at position 4. It has the role of plant metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as alicyclic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O</smiles> is A guanidinium ion that is the conjugate acid of leupeptin, arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of leupeptin. It is also related to or classified as guanidinium ion .
The molecule <smiles>CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC</smiles> is a phenol that is bisphenol A in which one of the phenolic hydrogens has been replaced by a methyl group. It is a member of phenols and a monomethoxybenzene. It derives from a bisphenol A.
The molecule <smiles>CCCCCCCCCCCCCC(=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)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopalmitoyl-CoA. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCC[C@](C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC</smiles> is A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16S-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is also related to or classified as methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate .
The molecule <smiles>OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is the beta anomer of D-fructofuranuronic acid. Its functional parent is beta-D-fructofuranose. It is a conjugate acid of beta-D-fructuronate. It is also related to or classified as D-fructofuranuronic acid .
The molecule <smiles>C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a 4-thiouridin 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
The molecule <smiles>[H+].[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1</smiles> is an organic cation obtained by protonation of moxifloxacin. It is a conjugate acid of moxifloxacin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>OP(O)(=O)NC(=N)NCCS(O)(=O)=O</smiles> is the N-phospho derivative of taurocyamine. Its functional parent is taurocyamine. It is a conjugate acid of N-phosphonatotaurocyamine(2-). It is also related to or classified as phosphoramide.
The molecule <smiles>CC(C1CC(OC1=O)(C)C)OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]</smiles> is a butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound.