mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCC(O)Cc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-hydroxytridecyl group. It is also related to or classified as secondary alcohol . It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>OCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 15-hydroxypentadecyl group. It is also related to or classified as primary alcohol . It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>Oc1cc(CCCCCCCC=C)oc(=O)c1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a non-8-en-1-yl group. It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>CCCCCCC(O)CCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by an 11-hydroxyheptadecyl group. It is also related to or classified as secondary alcohol . It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>OCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 14-hydroxytetradecyl group. It is also related to or classified as primary alcohol . It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>CCCCCCCCC(C)Cc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-methyldecyl group. It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>CC(C(O)=O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is methylmalonyl. It has the role of metabolite. Its functional parent is methylmalonic acid. It is also related to or classified as O-acyl-L-carnitine .
The molecule <smiles>CC(C)CCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by an 11-methyldodecyl group. It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>C[Si](C)(C)CCC(O)=O</smiles> is an organosilicon compound that is propionic acid substituted at position 3 by a trimethylsilyl group. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). Its functional parent is propionic acid. It is a conjugate acid of 3-(trimethylsilyl)propionate. It is also related to or classified as monocarboxylic acid, organosilicon compound.
The molecule <smiles>CCCCCCC(C)CCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by an 11-methylheptadecyl group. It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>CCCCCCCCCCCCCCC(C)c1cc(O)cc(=O)o1</smiles> is A 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a hexadecan-2-yl group. It is also related to or classified as 6-alkyl-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>CCCCCCCCCCCCCCC(C)C(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 3-methyl-2-oxoheptadecyl group. It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>CCCCCCC(O)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-hydroxy-2-oxononadecyl group. It is also related to or classified as secondary alcohol . It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>OCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 17-hydroxy-2-oxoheptadecyl group. It is also related to or classified as primary alcohol . It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3. It is also related to or classified as organic cation.
The molecule <smiles>Cc1c([nH]c2ccccc12)C([O-])=O</smiles> is an indolecarboxylate obtained by deprotonation of the carboxy group of 3-methyl-2-indolic acid; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as indolecarboxylate.
The molecule <smiles>OCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 16-hydroxy-2-oxohexadecyl group. It is also related to or classified as primary alcohol . It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>CCCCCCCCC(C)CC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 4-methyl-2-oxododecyl group. It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>Oc1cnc2c(O)nc(O)nc2n1</smiles> is A member of the class of pteridines that is pteridine in which the hydrogens at positions 2, 4, and 7 have been replaced by hydroxy groups. It is also related to or classified as pteridines, heteroaryl hydroxy compound.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\C=C\CC(O)=O</smiles> is an O-acyl-L-carnitine where the acyl group specified is glutaconyl. It is also related to or classified as O-acyl-L-carnitine . It is also related to or classified as O-glutaconylcarnitine .
The molecule <smiles>Oc1cc(CC(=O)CCCCCCCC=C)oc(=O)c1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-oxoundec-10-en-1-yl group. It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>C\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent. It is also related to or classified as monounsaturated fatty acyl-L-carnitine . It is also related to or classified as methyl-branched fatty acyl-L-carnitine . It is also related to or classified as O-tiglylcarnitine . It is also related to or classified as O-acyl-L-carnitine .
The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCC(O)=O</smiles> is an O-acyl-L-carnitine that is L-carnitine having a pimelyl group as the acyl substituent. It is also related to or classified as O-acyl-L-carnitine . It is also related to or classified as O-pimelylcarnitine .
The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCC(O)=O</smiles> is an O-acylcarnitine in which the acyl group specified is pimelyl. It has the role of metabolite. Its functional parent is pimelic acid. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>CCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is the L-enantiomer of  O-nonanoylcarnitine. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as medium-chain fatty acyl-L-carnitine . It is also related to or classified as O-nonanoylcarnitine .
The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)\C=C\CC(O)=O</smiles> is an O-acylcarnitine in which the acyl group specified is glutaconyl. It has the role of metabolite. Its functional parent is (E)-glutaconic acid. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>CC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxotetradecyl group. It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>[O-]C(=O)C[C@]1(Cl)OC(=O)C=C1</smiles> is A (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate obtained by deprotonation of the carboxy group of (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate .
The molecule <smiles>OC(=O)C[C@]1(Cl)OC(=O)C=C1</smiles> is an optically active form of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid having R-configuration. It has the role of bacterial metabolite. It is a conjugate acid of (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate. It is also related to or classified as (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid .
The molecule <smiles>[NH3+]C1(Cc2ccc(O)cc2)C(=O)NC(=O)N\C1=N\C[C@H](O)[C@H](O)[C@H](O)CO</smiles> is an organic cation obtained by protonation of the 5-amino group of 5-amino-5-(4-hydroxybenzyl)-6-((2,3,4,5-tetrahydroxypentyl)amino)dihydropyrimidine-2,4-dione. It is a conjugate acid of 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>Cc1c([nH]c2ccccc12)C(O)=O</smiles> is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a methyl group. It has the role of bacterial metabolite. It is a conjugate acid of 3-methyl-2-indolate. It is also related to or classified as indolecarboxylic acid.
The molecule <smiles>CC(CC(O)=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine that is L-carnitine having a 3-methylglutaryl group as the acyl substituent. It is also related to or classified as O-3-methylglutarylcarnitine . It is also related to or classified as O-acyl-L-carnitine .
The molecule <smiles>C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O</smiles> is an amino-acid betaine that is trans-4-hydroxy-D-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has the role of plant metabolite.   It is also related to or classified as secondary alcohol . It is also related to or classified as amino-acid betaine, pyrrolidine alkaloid.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(=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 oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxononadecyl group. It is also related to or classified as 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one .
The molecule <smiles>[Bi+3]</smiles> is A bismuth cation having a net electric charge of +3. It is also related to or classified as bismuth cation.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(=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 A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-4-en-22-oic acid. It is a conjugate acid of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(=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 oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dienoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CC1=CN([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C(N)N=CN=C34)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=C(C)C(=O)NC3=O)N3C=C(C)C(=O)NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C(N)N=CN=C34)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C3N=C(N)NC4=O)O2)C(=O)NC1=O</smiles> is A single-stranded DNA oligonucleotide comprised of eight deoxyadenosine, four thymidine, three deoxycytidine and seven deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence ATGGACCAAAGAGTTTCAGGGA. It is a mimic of HuR mRNA nucleotides 671-692 and acts as an antagonist that deregulates human antigen R (HuR) expression and inhibits AKT(SER473) phosphorylation in prostate and other cancers. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is A 3-oxo-Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17 and a hydroxy group at position 9. Its functional parent is androst-4-ene-3,17-dione. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 9-hydroxy steroid.
The molecule <smiles>CCc1cc(c2cc(cccc12)C(C)C)S(O)(=O)=O</smiles> is A member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers. It has the role of anti-ulcer drug. It has the role of thromboxane A2 antagonist. It is a conjugate acid of egualen(1-). It is also related to or classified as arenesulfonic acid, azulenes.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(O)=O</smiles> is A steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a conjugate acid of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as steroid acid, 9-hydroxy steroid.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(=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 A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1</smiles> is A member of the class of pyridopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. It has the role of antineoplastic agent. It has the role of mTOR inhibitor.    It is also related to or classified as pyridopyrimidine . It is also related to or classified as benzyl alcohols, monomethoxybenzene, morpholines, tertiary amino compound.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(O)=O</smiles> is A steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing an additional oxo substituent at position 3. It is a conjugate acid of 3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-).  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as steroid acid.
The molecule <smiles>COc1cc(ccc1O)S(O)(=O)=O</smiles> is an arenesulfonic acid that is guaiacol sulfated at position 4. Commonly used (in the form of its potassium salt) as an expectorant. It has the role of expectorant. Its functional parent is guaiacol. It is a conjugate acid of 4-hydroxy-3-methoxybenzene-1-sulfonate. It is also related to or classified as guaiacols . It is also related to or classified as arenesulfonic acid.
The molecule <smiles>N=c1[nH]c2ccccc2c(=O)[nH]1</smiles> is A member of the class of quinazolines that is 1,2,3,4-tetrahydroquinazoline in which the hydrogens at positions 2 and 4 have been replaced by imino and oxo groups, respectively. It is also related to or classified as quinazolines.
The molecule <smiles>Cc1ccc(O)cc1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O</smiles> is A seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has the role of bacterial metabolite. It is also related to or classified as hydroxytoluene . It is also related to or classified as seco-androstane, cyclic ketone.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>Cc1ccc(O)c(O)c1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O</smiles> is A seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3, 4 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has the role of bacterial metabolite.  It is also related to or classified as catechols . It is also related to or classified as seco-androstane, cyclic ketone.
The molecule <smiles>C[C@H](O)[C@@H](SC[C@H]([NH3+])C([O-])=O)P([O-])([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the carboxy and phosphonate groups as well as protonation of the amino group of (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion, organophosphonate oxoanion.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(O)=O</smiles> is A steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a conjugate acid of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-).   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as steroid acid, 9-hydroxy steroid.
The molecule <smiles>C[C@H](O)[C@@H](S)P([O-])([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid; major species at pH 7.3. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>C[C@H](O)[C@@H](O)P(O)([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of one of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate acid of (1S,2S)-1,2-dihydroxypropylphosphonate(2-). It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSS([O-])=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the carboxy and sulfinate groups and protonation of the amino group of glutathione S-sulfinate; major species at pH 7.3. Its functional parent is glutathionate(1-). It is also related to or classified as peptide anion.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSS(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a sulfinyl group. It is a conjugate acid of glutathione S-sulfinate(2-). It is also related to or classified as S-substituted glutathione . It is also related to or classified as tripeptide . It is also related to or classified as L-cysteine derivative.
The molecule <smiles>C[C@H](O)[C@@H](O)P([O-])([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>C[C@H](O)[C@@H](S)P(O)(O)=O</smiles> is A member of the class of phosphonic acids that is propylphosphonic acid substituted by thio and hydroxy groups at positions 1 and 2 respectively (the 1R,2S-stereoisomer). It is a conjugate acid of [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-).  It is also related to or classified as secondary alcohol . It is also related to or classified as alkanethiol . It is also related to or classified as phosphonic acids.
The molecule <smiles>C[C@H](O)[C@@H](SC[C@H](N)C(O)=O)P(O)(O)=O</smiles> is an L-cysteine thioether in which the thiol hydrogen is replaced by a (1R,2S)-2-hydroxy-1-phosphonopropyl group. It is a conjugate acid of (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate(2-).   It is also related to or classified as secondary alcohol . It is also related to or classified as phosphonic acids, L-cysteine thioether.
The molecule <smiles>C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\C[n+]1cnc2n(cnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is an organic cation that is adenosine alkylated at position N1 by a tuberculosinyl group. It has the role of bacterial metabolite. Its functional parent is adenosine. Its functional parent is tuberculosinol. It is also related to or classified as organic cation.
The molecule <smiles>C[C@H](O)[C@@H](O)P(O)(O)=O</smiles> is A member of the class of phosphonic acids that is propylphosphonic acid substituted by hydroxy groups at positions 1 and 2 (the 1S,2S-stereoisomer). It is a conjugate acid of (1S,2S)-1,2-dihydroxypropylphosphonate(1-). It is also related to or classified as glycol .  It is also related to or classified as secondary alcohol . It is also related to or classified as phosphonic acids.