mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OCc1cc(O)cc2SCC(=O)Nc12</smiles> is A benzothiazine that is 2H-1,4-benzothiazin-3(4H)-one substituted by a hydroxy and a hydroxymethyl group at positions 7 and 5 respectively. It is an antibacterial agent from Ampelomyces. It has the role of metabolite. It has the role of antibacterial agent.  It is also related to or classified as lactam . It is also related to or classified as phenols . It is also related to or classified as benzyl alcohols, benzothiazine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CC(C)C)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-arachidonoyl-L-leucine.
The molecule <smiles>CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexanoic acid. It has a role as a mouse metabolite. It derives from a hexanoic acid. It is a conjugate acid of a S-hexanoyl-4'-phosphopantetheine(2-).
The molecule <smiles>CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 17,18-EETeTr, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an EpETE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 17(18)-EpETE.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(4S,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(\CCC=C(C)C)C([O-])=O</smiles> is the steroid acid anion formed by loss of a proton from the carboxy group of helvolic acid; major microspecies at pH 7.3. It is also related to or classified as steroid acid anion.
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)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@H]([C@H](C([C@H]([C@@H]3O)O)O)O)O)O)O</smiles> is an inositol phosphate oxoanion resulting from the removal of a proton from each of the phosphate groups of CDP-1L-myo-inositol. The major species at pH 7.3. It is a conjugate base of a CDP-1L-myo-inositol.
The molecule <smiles>C[C@@H]([C@H](O)C(=O)C=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tirucallane  triterpenoid that is tirucalla-7,24-diene substituted by hydroxy groups at positions 3 and 22 and an oxo group at position 23. It has been isolated from Dysoxylum lenticellatum. 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 tirucallane triterpenoid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)OC(=O)/C=C/C4(C=CC(=O)C=C4)O</smiles> is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, an enoate ester, a cyclic ketone, a member of phenols and a monosaccharide derivative.
The molecule <smiles>C[C@]12CCC3=C([C@@H]1C(=O)C=C2)C(=O)C=C4[C@@]3([C@@H]([C@H](C=C4)Cl)Cl)CCl</smiles> is an androstanoid that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 12 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has a role as a metabolite and an antineoplastic agent. It is an androstanoid, a 7-oxo steroid, a 15-oxo steroid and a chlorinated steroid.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane which is substituted by hydroxy groups at the 3beta and 24 positions, and which has a double bond between positions 12 and 13. Its functional parent is beta-amyrin. It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CCOC(=O)\C=C\c1ccccc1</smiles> is Ethyl cinnamate. It is also related to or classified as alkyl cinnamate . It is also related to or classified as ethyl ester .
The molecule <smiles>C[C@H](C(=O)O)NCCC(=O)O</smiles> is the N-(2-carboxyethyl) derivative of L-alanine. It is a conjugate acid of a (R)-beta-alanopine(1-). It is an enantiomer of a (S)-beta-alanopine.
The molecule <smiles>C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1COC(=O)C1</smiles> is A  tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as butan-4-olide, tetracyclic triterpenoid.
The molecule <smiles>C1CCC(CC1)N(C2=CC=CC=N2)C(=O)C=CC3=CC=C(C=C3)[N+](=O)[O-]</smiles> is N-cyclohexyl-3-(4-nitrophenyl)-N-(2-pyridinyl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)NC(=O)N2</smiles> is the organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a biotinyl-5'-AMP.
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)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is A beta-D-GlcpNAc-(1->3)-D-GalpNAc in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is N-acetyl-beta-D-galactosamine. It is also related to or classified as beta-D-GlcpNAc-(1->3)-D-GalpNAc .
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3beta and 22beta positions and containing a double bond between positions 12 and 13.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I)I)CC(C(=O)O)N</smiles> is an iodothyronine having iodo substituents in the 3-, 3'-, 5- and 5'-positions and a sulfate group attached to the phenol function. It derives from a thyroxine. It is a conjugate acid of a thyroxine sulfate(1-).
The molecule <smiles>[H][C@@]1(COC(=O)C1)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C</smiles> is 3-oxo-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone. It has the role of metabolite. It is also related to or classified as steroid lactone.
The molecule <smiles>CC1=CN=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)F)F</smiles> is 2-chloro-4,5-difluoro-N-(5-methyl-2-pyridinyl)benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@@H]5C4=C3CCC5</smiles> is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (S)-enantiomer of tetrindole. It is a conjugate base of a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]1(C)CC\C2=C(/C)CCC=C(C)C</smiles> is A 3beta-hydroxy steroid having an ent-dammarane skeleton with a double bond at C-24 and a Z-double bond at C-17(20). It has the role of metabolite. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid .  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)C(C(=O)OC)C(=O)OC/C=C/C2=CC=CC=C2</smiles> is a tosylmalonate ester in which the esterifying groups are methyl and trans-cinnamyl. It is a tosylmalonate ester, a sulfone and a methyl ester.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@H](CC[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@H](O)CC[C@]21C)C1=CC(=O)NC1=O</smiles> is Dysolenticin J. It has the role of metabolite. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as maleimides.
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)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+]12CCC3=CC4=C(C(=C3[C@@H]1CC5=C(C2)C(=C(C=C5)OC)OC)O)OCO4</smiles> is a quaternary ammonium ion that is (S)-N-methylcanadine in which the hydrogen at position 14 is substituted by a hydroxy group. It has a role as a plant metabolite. It is a quaternary ammonium ion, an organic heteropentacyclic compound, a cyclic acetal, an organic hydroxy compound and an alkaloid. It derives from a (S)-N-methylcanadine.
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)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN1C(=CC=C1C=O)CO</smiles> is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a propyl group.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C=C21</smiles> is A pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(=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</smiles> is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-hexadecenoic acid. It derives from a (Z)-hexadec-7-enoic acid. It is a conjugate acid of a (7Z)-hexadecenoyl-CoA(4-).
The molecule <smiles>C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1=CC(=O)NC1=O</smiles> is A  terpene alkaloid with a tirucallane skeleton isolated from Dysoxylum lenticellatum. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as terpene alkaloid, tetracyclic triterpenoid, cyclic terpene ketone, maleimides.
The molecule <smiles>C1CSSC1CCCCC(=O)O</smiles> is a heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. It has a role as a fundamental metabolite. It is a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a lipoate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)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-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc having alpha-configuration at the reducing end anomeric centre. It has the role of antigen. It is also related to or classified as alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc .
The molecule <smiles>O=C([O-])C(O)(C)CO</smiles> is 2,3-dihydroxy-2-methylpropanoate. Its functional parent is propionate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O</smiles> is a lyxonic acid that has D-configuration. It has a role as a plant metabolite. It is a conjugate acid of a D-lyxonate. It is an enantiomer of a L-lyxonic acid.
The molecule <smiles>COC(=O)C(CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has the role of plant metabolite. It is also related to or classified as methyl ester .  It is also related to or classified as epoxide . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CC1=CC2=C(C=C1)N(C(C3=C2C(=S)SS3)(C)C)C(=O)C4=CC=CO4</smiles> is 2-furanyl-(4,4,8-trimethyl-1-sulfanylidene-5-dithiolo[3,4-c]quinolinyl)methanone. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O</smiles> is a steroid lactone, a 21-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N</smiles> is a dipeptide formed from L-leucine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-leucine and a L-phenylalanine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has the role of antigen. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
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)CC4CC4</smiles> is N-[(3S,9R,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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=NN)(N)N</smiles> is a one-carbon compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of guanidines and a one-carbon compound.
The molecule <smiles>CC1(C)O[C@H]1C(=O)CC([C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(O)=O</smiles> is A  tirucallane  triterpenoid found in Dysoxylum lenticellatum. It has the role of plant metabolite. It is also related to or classified as epoxide . It is also related to or classified as cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[(dimethylamino)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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O</smiles> is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has alpha anomeric configuration. It has a role as an epitope.
The molecule <smiles>ClCCNP1(=O)OCCCN1CCCl</smiles> is the simplest member of the class of  ifosfamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by 2-chloroethyl groups on both the nitrogen atoms respectively. It is a nitrogen mustard alkylating agent used in the treatment of advanced breast cancer. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of xenobiotic. It has the role of immunosuppressive agent. It has the role of environmental contaminant. It is also related to or classified as ifosfamides.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C</smiles> is A triterpenoid that is 4,6,6-trimethylcyclohex-3-en-1-ol which is substituted at position 5 by a (3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl group, originally isolated from the nonsaponifiable lipids of sasanqua oil (Camellia sasanqua).  It is also related to or classified as secondary alcohol . It is also related to or classified as triterpenoid . It is also related to or classified as monocyclic compound.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O</smiles> is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a C-nitro compound. It derives from a 4-nitrophenol.
The molecule <smiles>C[C@@H](C(=O)O)NCCC[C@@H](C(=O)O)N</smiles> is the N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion.
The molecule <smiles>CC(CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tirucallane triterpenoid found in Dysoxylum lenticellatum. It has the role of plant metabolite. It is also related to or classified as epoxide . It is also related to or classified as cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CCCC(=O)O)O)O</smiles> is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-hydroxyadipic acid. It derives from an adipoyl-CoA.
The molecule <smiles>C[C@H](CCCC(C)C(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of Delta(4)-dafachronoyl-CoA; major species at pH 7.3. It is a conjugate base of a Delta(4)-dafachronoyl-CoA.
The molecule <smiles>COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)[O-])O</smiles> is conjugate base of 2,3-dihydrobiochanin A arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a 2,3-dihydrobiochanin A.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It has the role of antigen. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
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)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC(=O)N(C1=O)OC(=O)C2=CC(=C3C(=C2Cl)C4(C5=CC(=C(C(=C5OC6=C(C(=C(C=C64)Cl)O)Cl)Cl)O)Cl)OC3=O)Cl</smiles> is a fluorescein compound having chlorine substituents in the 2'-, 4-, 4'-, 5'-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
The molecule <smiles>CC(=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone, methyl ketone.
The molecule <smiles>COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=CC=C3)OC</smiles> is 8-methoxy-2-(2-methoxyphenyl)-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>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[Te](O)(O)(O)([O-])[O-]</smiles> is an orthotellurate ion. It is a conjugate base of an orthotellurate(1-). It is a conjugate acid of an orthotellurate(3-).