The molecule <smiles>NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12</smiles> <smiles>NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12</smiles> is A member of the class of isoquinolines that is isoquinoline-8-sulfonamide which is substituted by chlorine at position 5 and in which the sulfonamide nitrogen is substituted by a 2-aminoethyl group. It is an inhibitor of casein kinase I. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as isoquinolines , primary amino compound .


The molecule <smiles>C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C=3N=C(SC3)N)=O)(SCC1C)[H]</smiles> <smiles>C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C=3N=C(SC3)N)=O)(SCC1C)[H]</smiles> is cefetamet pivoxil. It is also related to or classified as pivaloyloxymethyl ester  . It is also related to or classified as cephams  . It is also related to or classified as oxime O-ether  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N)O</smiles> is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-threonine and a L-serine.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(O)C=C4)CO</smiles> is Dihydrodaidzin. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCCCCC/C=C\\CCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dec-3-en-1-ylsulfamic acid.


The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O</smiles> <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of  cobalt-precorrin-4; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>C[C@@]1(CCC([O-])=O)C(CC([O-])=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]23C)C(CC([O-])=O)=C1CCC([O-])=O</smiles> <smiles>C[C@@]1(CCC([O-])=O)C(CC([O-])=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]23C)C(CC([O-])=O)=C1CCC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-6A; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .


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)C(=O)C4=CC=NC=C4</smiles> <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)C(=O)C4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-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(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@]([C@H](C1SC3CN(C3)C4=NCCS4)C)([C@](C2=O)([C@@H](C)O)[H])[H]</smiles> <smiles>C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@]([C@H](C1SC3CN(C3)C4=NCCS4)C)([C@](C2=O)([C@@H](C)O)[H])[H]</smiles> is tebipenem pivoxil. It is also related to or classified as pivaloyloxymethyl ester  . It is also related to or classified as carbapenems  .


The molecule <smiles>CCCCCCCCCCCCC[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 acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3. It is a conjugate base of a (S)-3-hydroxypalmitoyl-CoA.


The molecule <smiles>CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS(O)(=O)=O)c1)[C@H](O)CC(N)=O</smiles> <smiles>CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS(O)(=O)=O)c1)[C@H](O)CC(N)=O</smiles> is A cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy. It has the role of antiinfective agent . It is also related to or classified as echinocandin , antibiotic antifungal drug .


The molecule <smiles>O([C@H]1C[C@H](O)[C@@H](CO1)O)[C@@H]2C=3C(=C(O)C4=C(C3O)C(=O)C=5C(C4=O)=CC=CC5)C[C@](C2)(C(C)=O)N</smiles> <smiles>O([C@H]1C[C@H](O)[C@@H](CO1)O)[C@@H]2C=3C(=C(O)C4=C(C3O)C(=O)C=5C(C4=O)=CC=CC5)C[C@](C2)(C(C)=O)N</smiles> is A synthetic anthracycline antibiotic with molecular formula C25H25NO9. A specific inhibitor of topoisomerase II, it is used (particularly as the hydrochloride salt) in the treatment of cancer, especially lung cancer, where it is a prodrug for the active metabolite, ambrucinol. It has the role of topoisomerase II inhibitor . It has the role of antineoplastic agent . It has the role of prodrug . It is also related to or classified as quinone  . It is also related to or classified as anthracycline antibiotic , primary amino compound , tetracenes , methyl ketone .


The molecule <smiles>C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCC(=O)O</smiles> is an O-acylcarnitine having pimeloyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.


The molecule <smiles>[H][C@@]1(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OC)=C(C)NC(C)=C1C(=O)OCCN(C)CC1=CC=CC=C1</smiles> <smiles>[H][C@@]1(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OC)=C(C)NC(C)=C1C(=O)OCCN(C)CC1=CC=CC=C1</smiles> is the R-enantiomer of nicardipine. It has the role of antihypertensive agent . It has the role of calcium channel blocker . It is also related to or classified as 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=CC3C=C2)CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=CC3C=C2)CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O</smiles> is 2-Oxo-2H-chromen-7-yl 6-O-Beta-D-xylopyranosyl-Beta-D-glucopyranoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CC1(C2CC=C(C1C2)C(=O)O)C</smiles> is a monoterpenoid that is 6,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a carboxy group at position 2. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a plant metabolite. It is a monoterpenoid, an alpha,beta-unsaturated monocarboxylic acid and a bridged compound. It derives from an alpha-pinene.


The molecule <smiles>[NH3+]CCC1=CC(=O)C(=O)C=C1</smiles> <smiles>[NH3+]CCC1=CC(=O)C(=O)C=C1</smiles> is A primary ammonium ion that is the conjugate acid of dopamine quinone, resulting from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of dopaminoquinone . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1</smiles> <smiles>COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1</smiles> is A dihydropyridine that is 1,4-dihydropyridine substituted by a methyl, {2-[benzyl(methyl)amino]ethoxy}carbonyl, 3-nitrophenyl, methoxycarbonyl and methyl groups at positions 2, 3, 4, 5 and 6, respectively.  It is also related to or classified as methyl ester  .  It is also related to or classified as dihydropyridine  .  It is also related to or classified as diester  . It is also related to or classified as benzenes , C-nitro compound , tertiary amino compound .


The molecule <smiles>CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1</smiles> <smiles>CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1</smiles> is A (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of (R)-uniconazole; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising (R)-uniconazole and uniconazole-P. It has the role of plant growth retardant . It has the role of antifungal agrochemical . It has the role of EC 1.14.13.78 (ent-kaurene oxidase) inhibitor . It is also related to or classified as (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol  . It is also related to or classified as conazole fungicide , triazole fungicide .


The molecule <smiles>CCCCCCCCCCCCCC[C@H](C(=O)O)O</smiles> is the R-enantiomer of 2-hydroxypalmitic acid. It is a conjugate acid of a (R)-2-hydroxyhexadecanoate. It is an enantiomer of a (S)-2-hydroxyhexadecanoic acid.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(O)C4OC)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(O)C4OC)CO</smiles> is Sudachiin A. It is also related to or classified as glycoside  . 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)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OC)=C(C)NC(C)=C1C(=O)OCCN(C)CC1=CC=CC=C1</smiles> <smiles>[H][C@]1(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OC)=C(C)NC(C)=C1C(=O)OCCN(C)CC1=CC=CC=C1</smiles> is the S-enantiomer of nicardipine. It has the role of antihypertensive agent . It has the role of calcium channel blocker . It is also related to or classified as 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate  .


The molecule <smiles>CC(C)(C)[C@@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1</smiles> <smiles>CC(C)(C)[C@@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1</smiles> is A (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has R configuration at the chiral centre. It is the enantiomer of the fungicide and plant growth retardant uniconazole-P; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising equimolar amounts of (R)-uniconazole and uniconazole-P. It is also related to or classified as (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylgalactose comprising two alpha-D-galactose units joined via a (1->3)-linkage. It has a role as an epitope. It is an alpha-D-galactosyl-(1->3)-D-galactose and a glycosylgalactose.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](OCCCN)O[C@]([H])([C@H](O)CO)[C@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](OCCCN)O[C@]([H])([C@H](O)CO)[C@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A linear synthetic trisaccharide derivative consisting of three D-glycero-alpha-D-manno-heptopyranose residue linked (1->3). An aminopropyl linker at the reducing end enables printing onto microscope slides. One of a series of substructures of the Helicobacter pylori O6 O-antigen tridecasaccharide O-antigen used for its immunological evaluation. Its functional parent is alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2 . It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C3=CSC(=N3)N)=O)(SCC1CN4N=C(N=N4)C)[H]</smiles> <smiles>C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C3=CSC(=N3)N)=O)(SCC1CN4N=C(N=N4)C)[H]</smiles> is A cephalosporin compound having (5-methyl-2H-tetrazol-2-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It is also related to or classified as cephalosporin  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>ClC1=CC=C(C(=O)NNC2=NN=C(C=C2)C)C=C1</smiles> <smiles>ClC1=CC=C(C(=O)NNC2=NN=C(C=C2)C)C=C1</smiles> is N'1-(6-methylpyridazin-3-yl)-4-chlorobenzene-1-carbohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[I-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> <smiles>[I-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> is 1,1'-diethyl-2,2'-cyanine iodide. It is also related to or classified as 1,1'-diethyl-2,2'-cyanine halide , organic iodide salt .


The molecule <smiles>[H][C@]12CCCCN1C1(CCN(CCCN3C4=CC=CC=C4CCC4=CC=C(Cl)C=C34)CC1)C(=O)N2</smiles> <smiles>[H][C@]12CCCCN1C1(CCN(CCCN3C4=CC=CC=C4CCC4=CC=C(Cl)C=C34)CC1)C(=O)N2</smiles> is A 1'-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one that has (R)-configuration. It is also related to or classified as 1'-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one  .


The molecule <smiles>CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co--]357)=C(CCC([O-])=O)C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> <smiles>CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co--]357)=C(CCC([O-])=O)C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-3; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6</smiles> is a ten-membered synthetic oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, glycyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It has a role as a gonadotropin releasing hormone agonist. It is an oligopeptide and a peptide hormone.


The molecule <smiles>O(C1C(O)C(O)C(OC1CO)OC=2C3=C(OC(C(O)C3=O)C4=CC=CC=C4)C=C(O)C2)C5OC(C(O)C(O)C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1CO)OC=2C3=C(OC(C(O)C3=O)C4=CC=CC=C4)C=C(O)C2)C5OC(C(O)C(O)C5O)CO</smiles> is Pinobanksin 5-[galactosyl-(1->4)-glucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CCCCN1C1(CCN(CCCN3C4=CC=CC=C4CCC4=CC=C(Cl)C=C34)CC1)C(=O)N2</smiles> <smiles>[H][C@@]12CCCCN1C1(CCN(CCCN3C4=CC=CC=C4CCC4=CC=C(Cl)C=C34)CC1)C(=O)N2</smiles> is A 1'-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one that has (S)-configuration. It is also related to or classified as 1'-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one  .


The molecule <smiles>S1C(CC(N2CCCCC2)=CC1=S)(C)C</smiles> <smiles>S1C(CC(N2CCCCC2)=CC1=S)(C)C</smiles> is 6,6-dimethyl-4-piperidino-5,6-dihydro-2H-thiine-2-thione. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>C1=C(C(=O)NC(=O)N1)Br</smiles> is a pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen. It has a role as a mutagen. It is a member of pyrimidines and a nucleobase analogue. It derives from a uracil.


The molecule <smiles>C1[C@@H]2C([C@@H](N2C(=O)NC3=CC(=CC=C3)F)CN1)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2C(=O)NC3=CC(=CC=C3)F)CN1)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (1R,5S)-7-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of anthocyanin chlorides that has cyanin cation as the cationic counterpart. It is also related to or classified as anthocyanin chlorides .


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)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> <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)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-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](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3</smiles> <smiles>C([C@@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3</smiles> is an azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of drug metabolite . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as dipeptide  . It is also related to or classified as azaspiro compound , dicarboxylic acid , pyrrolidinecarboxylic acid , secondary amino compound , dithioketal .


The molecule <smiles>CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(CC([C@H]2[C@H]5O)[NH+]3[C@@H]1O)C6=CC=CC=C6N4</smiles> is an organic cation obtained by protonation of the tertiary amino group of norajmaline; major structure at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norajmaline.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by an alpha-D-Man-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>C([C@@H](N[C@@H](CCC1=CC=CC=C1)C(OCC)=O)C)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3</smiles> <smiles>C([C@@H](N[C@@H](CCC1=CC=CC=C1)C(OCC)=O)C)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3</smiles> is spirapril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . Its functional parent is spiraprilat . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as ethyl ester  .   It is also related to or classified as dipeptide  . It is also related to or classified as azaspiro compound , dicarboxylic acid monoester , pyrrolidinecarboxylic acid , secondary amino compound , dithioketal .


The molecule <smiles>C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(N(C(C2(F)F)(F)F)C(F)(F)F)(F)F)F)F</smiles> is an organofluorine compound. It has a role as a blood substitute. It derives from a hydride of an isoquinoline.


The molecule <smiles>CN1CCCCN2[C@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CN1CCCCN2[C@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8S,9R,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COP(=S)(OC)OC1=CC=C(C(Cl)=C1)[N+]([O-])=O</smiles> <smiles>COP(=S)(OC)OC1=CC=C(C(Cl)=C1)[N+]([O-])=O</smiles> is an organic thiophosphate that is O,O-dimethyl O-phenyl phosphorothioate substituted by a chloro group at position 3 and a nitro group at position 4. It is a potent cholinesterase inhibitor and used as an insecticide for the control of a wide range of insects. It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , C-nitro compound , organic thiophosphate , monochlorobenzenes .


The molecule <smiles>O(C1=C2C(=C(C=C1OC)N[C@H](CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3</smiles> <smiles>O(C1=C2C(=C(C=C1OC)N[C@H](CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3</smiles> is A N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine that has S configuration. It is also related to or classified as N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine  .


The molecule <smiles>OP(=O)([O-])[Se-]</smiles> is dianionic form of selenophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a selenophosphoric acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3OC)C(OC)=CC(O)=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3OC)C(OC)=CC(O)=C4)CO</smiles> is Caryatin glucoside. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC</smiles> is an acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid. It is an acetate ester, a coniferyl ester and a member of phenols. It derives from a coniferol.


The molecule <smiles>O(C1=C2C(=C(C=C1OC)N[C@@H](CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3</smiles> <smiles>O(C1=C2C(=C(C=C1OC)N[C@@H](CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3</smiles> is A N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine that has R configuration. It is also related to or classified as N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine  .


The molecule <smiles>CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC</smiles> is the amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans. It has a role as an antiemetic. It is a tertiary amino compound and a member of benzamides.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(O)(O)=O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(O)(O)=O)O)O)O</smiles> is A cyclitol phosphate that is valienol carrying a sigle monophosphate group at position 1. It is a conjugate acid of valienol 1-phosphate(2-) . It is also related to or classified as cyclitol phosphate .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)CO</smiles> is Wistin. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> is A semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. It has the role of antibacterial drug . It is a conjugate acid of cephalexin(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as semisynthetic derivative , beta-lactam antibiotic allergen .


The molecule <smiles>C[S@@](=O)CC[C@@H](C(=O)O)N</smiles> is the (R)-oxido diastereomer of L-methionine S-oxide. It has a role as an Escherichia coli metabolite. It is an enantiomer of a D-methionine (S)-S-oxide. It is a tautomer of a L-methionine (R)-S-oxide zwitterion.


The molecule <smiles>O=C1OC2=CC3=C(C=CO3)C(OCCCCC3=CC=CC=C3)=C2C=C1</smiles> <smiles>O=C1OC2=CC3=C(C=CO3)C(OCCCCC3=CC=CC=C3)=C2C=C1</smiles> is A member of the class of psoralens that is psoralen substituted by a 4-phenylbutoxy group at position 5. It is a potent inhibitor of the voltage-gated potassium channel Kv1.3 (EC50 = 3 nM). It has the role of geroprotector . It has the role of immunosuppressive agent . It has the role of potassium channel blocker . It is also related to or classified as benzenes , psoralens , aromatic ether .


The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7R,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H](CO)[C@@]3([H])O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]4O[C@H]4[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]4OCCCN)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H](CO)[C@@]3([H])O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]4O[C@H]4[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]4OCCCN)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A linear synthetic pentasaccharide derivative consisting of five D-glycero-alpha-D-manno-heptopyranose residue linked in sequence (1->3), (1->6),(1->2), (1->2), (1->2). An aminopropyl linker at the reducing end enables printing onto microscope slides. One of a series of substructures of the Helicobacter pylori O6 O-antigen tridecasaccharide O-antigen used for its immunological evaluation. Its functional parent is alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2 . It is also related to or classified as glycoside  . It is also related to or classified as pentasaccharide derivative .


The molecule <smiles>C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@@]([C@@H](C2=O)NC([C@H](N)C3=CC=CC=C3)=O)(SCC1C)[H]</smiles> <smiles>C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@@]([C@@H](C2=O)NC([C@H](N)C3=CC=CC=C3)=O)(SCC1C)[H]</smiles> is cefalexin pivoxil. Its functional parent is cephalexin . It is also related to or classified as pivaloyloxymethyl ester  . It is also related to or classified as cephams  .


The molecule <smiles>CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 3'',6'-di-N-acetylkanamycin A. Its functional parent is kanamycin A . It is also related to or classified as N(3'')-acetylkanamycin , N(6')-acetylkanamycin .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C=O)\\C)/C</smiles> is a retinal in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)CC(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)CC(O)=O</smiles> is 6''-O-Malonylwistin. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>NC(=O)c1cnccn1</smiles> <smiles>NC(=O)c1cnccn1</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has the role of antitubercular agent . It has the role of prodrug . It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as N-acylammonia  . It is also related to or classified as pyrazines .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10S)-12-[(2R)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group. It has the role of antibacterial drug . It is a conjugate acid of ampicillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen , beta-lactam antibiotic .


The molecule <smiles>COC1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)OC(=O)C4=CC=CC=C4)O</smiles> is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranuronosyl-beta-D-glucopyranose attached to a 4-methoxybenzyl and a benzoyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is an O-acyl carbohydrate, a disaccharide derivative, a benzoate ester and a monomethoxybenzene.


The molecule <smiles>O1C(OC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-(2-oxo-1,2-diphenylethoxy)oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of Cy3-bifunctional dye zwitterion. It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as Cy3 dye  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxoicosa-11-enoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z)-3-oxoicosa-11-enoyl-CoA(4-).


The molecule <smiles>CC(C)CN(C[C@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> <smiles>CC(C)CN(C[C@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3C(=CC(OC)=C2)C=C4C(=C3O)C(OC(=C4)C)=O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3C(=CC(OC)=C2)C=C4C(=C3O)C(OC(=C4)C)=O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> is Cassiaside C. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C\C(O)=C(/C#N)C(=O)NC1=CC(Br)=CC=C1Br</smiles> <smiles>C\C(O)=C(/C#N)C(=O)NC1=CC(Br)=CC=C1Br</smiles> is an enamide obtained by formal condensation of the carboxy group of (2Z)-2-cyano-3-hydroxybut-2-enoic acid with the amino group of 2,5-dibromoaniline. It is a dual-function inhibitor of Bruton's tyrosine kinase (BTK) and Polo-like kinases (PLK) that exhibits anticancer properties. It has the role of EC 2.7.11.21 (polo kinase) inhibitor . It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of platelet aggregation inhibitor . It has the role of apoptosis inducer . It has the role of EC 2.7.10.2 (non-specific 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 enol  . It is also related to or classified as dibromobenzene  . It is also related to or classified as enamide  . It is also related to or classified as aromatic amide .


The molecule <smiles>NC(Cc1c[nH]c2c(Cl)cccc12)C(O)=O</smiles> <smiles>NC(Cc1c[nH]c2c(Cl)cccc12)C(O)=O</smiles> is A tryptophan derivative having a chloro substituent at the 7-position of the indole ring.  It is also related to or classified as organochlorine compound  . It is also related to or classified as tryptophan derivative , chloroindole , non-proteinogenic alpha-amino acid .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCC1=C(C)OC(=O)O1</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCC1=C(C)OC(=O)O1</smiles> is A penicillanic acid ester that is the (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester of ampicillin. It is a prodrug of ampicillin. It has the role of prodrug . Its functional parent is ampicillin . It is also related to or classified as ketene acetal  . It is also related to or classified as penicillanic acid ester .


The molecule <smiles>Oc1ccccc1C(S)=S</smiles> <smiles>Oc1ccccc1C(S)=S</smiles> is dithiosalicylic acid. It has the role of non-steroidal anti-inflammatory drug . It is also related to or classified as dithiocarboxylic acid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17beta-estradiol 3-glucosiduronic acid.


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A dicarboxylic acid monoester(1-) that is the conjugate base of prednisolone succinate resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid monoester(1-) .


The molecule <smiles>C1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C=C3)O)O)[C@H](O1)C4=CC(=C(C=C4)O)O</smiles> is a furofuran that is (+)-sesamin in which both of the methylene acetals groups have been hydrolysed to afford the corresponding bis-catechol. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It has a role as a plant metabolite. It is a catechol, a lignan and a furofuran. It derives from a (+)-sesamin monocatechol and a (+)-sesamin.


The molecule <smiles>CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1</smiles> <smiles>CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1</smiles> is (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide. It is also related to or classified as carpropamid  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>CCCCNC(=O)C1=CN=C(C(=O)N1)C1=CC=C(O)C=C1</smiles> <smiles>CCCCNC(=O)C1=CN=C(C(=O)N1)C1=CC=C(O)C=C1</smiles> is A pyrazinecarboxamide in which a 6-oxo-1,6-dihydropyrazine nucleus is substituted on C-5 by a 4-hydroxyphenyl group and on C-2 by a butylcarbamyl group. A synthetic determinant of cefadroxil, it is a promising tool for determining in vitro cross-reactivity to cefadroxil in amoxicillin-allergic patients. It is also related to or classified as pyrazinecarboxamide  .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is A glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has the role of anti-inflammatory drug . 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 adrenergic agent . It has the role of drug metabolite . It has the role of environmental contaminant . Its functional parent is Delta(1)-progesterone . 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 C21-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 .


The molecule <smiles>S(C12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)C45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CC(=O)OC)C)=O</smiles> <smiles>S(C12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)C45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CC(=O)OC)C)=O</smiles> is BE-52440A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=N)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-iminopropionic acid and a 2-iminiopropionate.


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-40064. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-40065. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C</smiles> <smiles>[I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C</smiles> is 2-(4-dimethylaminostyryl)-1-ethylpyridinium iodide. It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-N-acetylneuramine, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->3), (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) an alpha-L-fucose residue. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](C[NH+](CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl</smiles> <smiles>C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](C[NH+](CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl</smiles> is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of alvocidib . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A hemisuccinate resulting from the formal condensation of the 21-hydroxy group prednisolone with one of the carboxy groups of succinic acid. It is used to treat mild to moderate non-infectious eye allergies and inflammation, including damage caused by chemical and thermal burns. It has the role of anti-inflammatory drug . Its functional parent is succinic acid . Its functional parent is prednisolone . It is a conjugate acid of prednisolone succinate(1-) .  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 hemisuccinate , 17alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C</smiles> <smiles>CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C</smiles> is A member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid. It has the role of non-steroidal anti-inflammatory drug . It has the role of uricosuric drug . It is also related to or classified as benzotriazines .


The molecule <smiles>CC(C)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</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethylheptanoic acid. It is a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2,6-dimethylheptanoyl-CoA(4-).


The molecule <smiles>O=C(CCCCCCCCCCCCCCCCCCCC(O)=O)C</smiles> <smiles>O=C(CCCCCCCCCCCCCCCCCCCC(O)=O)C</smiles> is 21-oxo-docosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O</smiles> <smiles>COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O</smiles> is an organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively.. It has the role of drug metabolite . It has the role of allergen . Its functional parent is diclofenac . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , aromatic ether , secondary amino compound .


The molecule <smiles>C1(C(C(C=2C(O1)=CC(=CC2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)(C)C</smiles> <smiles>C1(C(C(C=2C(O1)=CC(=CC2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)(C)C</smiles> is ormeloxifene. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[2H]C([2H])(C([2H])([2H])[Si](C)(C)C)C([2H])([2H])S(=O)(=O)O</smiles> is a deuterated compound that is is an isotopologue of 3-(trimethylsilyl)propane-1-sulfonic acid (DSS) in which the six hydrogen atoms attached to the carbon chain linking the silicon and the sulfur atoms have been replaced by deuterium. It is often used in NMR spectroscopy (often as the corresponding sodium salt) as a calibration standard - it is much more water soluble that tetramethylsilane, so is often used for studies on proteins in water. It is a deuterated compound and a 3-(trimethylsilyl)propane-1-sulfonic acid.


The molecule <smiles>O[C@H](CCCCCCCC(OC)=O)/C=C/C=C/CCCCC</smiles> <smiles>O[C@H](CCCCCCCC(OC)=O)/C=C/C=C/CCCCC</smiles> is 9R-hydroxy-10E,12E-octadecadienoic acid, methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-40066. 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](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched synthetic pentasaccharide derivative consisting of a chain of alpha-L-fucose, beta-D-galactose, N-acetyl-beta-D-glucosamine and beta-D-glucose residues linked in sequence (1->2), (1->4), (1->3), to the N-acetyl-beta-D-glucosamine is also linked (1->3) another alpha-L-fucose residue. An aminopropyl linker at the reducing end enables printing onto microscope slides. One of a series of substructures of the Helicobacter pylori O6 O-antigen tridecasaccharide O-antigen used for its immunological evaluation. It is also related to or classified as pentasaccharide derivative .


The molecule <smiles>N1C(=C(C(C(=C1C)C(OCC)=O)C=2C=CC=CC2/C=C/C(OC(C)(C)C)=O)C(=O)OCC)C</smiles> <smiles>N1C(=C(C(C(=C1C)C(OCC)=O)C=2C=CC=CC2/C=C/C(OC(C)(C)C)=O)C(=O)OCC)C</smiles> is lacidipine. It is also related to or classified as tert-butyl ester  . It is also related to or classified as cinnamate ester .


The molecule <smiles>CC1=C(C1(C)C2=CC=CC=C2)C</smiles> is a member of the class of benzenes that is benzene substituted by a 1,2,3-trimethyl-2-cyclopropen-1-yl group. It has a role as a metabolite. It is a member of cyclopropanes and a member of benzenes.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC(=O)/C=C\C5=CC(O)=C(O)C=C5)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC(=O)/C=C\C5=CC(O)=C(O)C=C5)C=C4)CO</smiles> is Piperitoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O(C=1C(O)=C(C(=O)C1)C(=O)/C=C/C2=CC=CC=C2)C</smiles> <smiles>O(C=1C(O)=C(C(=O)C1)C(=O)/C=C/C2=CC=CC=C2)C</smiles> is Lucidone. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-40075. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>S(C(C)=O)[C@H]1[C@@]2([C@@]([C@@]3(C(C1)=CC(C[C@@H]3SC(C)=O)=O)C)(CC[C@]4([C@]2(CC[C@]4(C)O)[H])C)[H])[H]</smiles> <smiles>S(C(C)=O)[C@H]1[C@@]2([C@@]([C@@]3(C(C1)=CC(C[C@@H]3SC(C)=O)=O)C)(CC[C@]4([C@]2(CC[C@]4(C)O)[H])C)[H])[H]</smiles> is tiomesterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(CC(C(=O)[O-])N)CC(=O)[O-]</smiles> is a dicarboxylic acid dianion that is the conjugate base of 2-aminoadipic acid. It is a dicarboxylic acid dianion and an alpha-amino-acid anion. It is a conjugate base of a 2-aminoadipic acid.


The molecule <smiles>COCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> <smiles>COCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6S,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6R,7R,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1</smiles> <smiles>CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1</smiles> is A member of the class of chalcones that is benzene in which the hydrogens at positions 1,2 and 5 are replaced by carboxymethoxy, (1E)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-oxoprop-1-en-3-yl, and (3-methylbut-2-en-1-yl)oxy groups, respectively. It is a gastrointestinal drug currently used for treatment of gastritis and gastric ulcers in Japan and South Korea. It has the role of antibacterial agent . It has the role of anti-ulcer drug . It has the role of gastrointestinal drug . It has the role of plant metabolite . It is also related to or classified as chalcones  . It is also related to or classified as monocarboxylic acid , aromatic ether .


The molecule <smiles>CC(C)NCCN1C2=C(C=C(C=C2)C(=O)C)C3=C1C=CC(=C3)C(=O)C</smiles> is a member of the class of carbazoles that is 9H-carbazole which is substituted by acetyl groups at positions 3 and 6, and by a 2-isopropylethyl group on the nitrogen atom (position 9). It is a modulator of histone chaperone FACT (FAcilitates Chromatin Transcription) - interaction of CBL0137 with the FACT complex results in simultaneous NF-kappa beta suppression, Heat Shock Transcription Factor 1 (HSF1) suppression and p53 activation - and shows antitumour effects in animal models of various cancers. It has a role as a NF-kappaB inhibitor, a p53 activator, an antineoplastic agent and an apoptosis inducer. It is a member of carbazoles, a secondary amino compound, a tertiary amino compound, an aromatic ketone and a methyl ketone.


The molecule <smiles>C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(CN3C=NN=N3)=O)(SCC1CSC4=NN=CS4)[H]</smiles> <smiles>C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(CN3C=NN=N3)=O)(SCC1CSC4=NN=CS4)[H]</smiles> is A first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is also related to or classified as cephalosporin  . It is also related to or classified as thiadiazoles .


The molecule <smiles>C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2</smiles> is a member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera). It has a role as a plant metabolite and a cytokinin.


The molecule <smiles>OCCCCCCCCCCCCC/C=C\CCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCCCCCCC/C=C\CCCCCCCCC(O)=O</smiles> is 24-hydroxy-10Z-tetracosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is a brassinosteroid that is ergostan-6-one bearing three additional hydroxy substituents at positions 3alpha, 22R and 23R. It has a role as a plant metabolite. It is a 3alpha-sterol, a 6-oxo steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a hydride of a 5alpha-campestane.


The molecule <smiles>C(CC1=CC=C(C=C1)Cl)(O)(C2=CC=C(C=C2)OCCN(CC)CC)C3=CC=C(C=C3)C</smiles> <smiles>C(CC1=CC=C(C=C1)Cl)(O)(C2=CC=C(C=C2)OCCN(CC)CC)C3=CC=C(C=C3)C</smiles> is triparanol. It has the role of anticoronaviral agent . It is also related to or classified as stilbenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](OCCCN)O[C@]([H])([C@H](O)CO)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](OCCCN)O[C@]([H])([C@H](O)CO)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O</smiles> is A linear synthetic trisaccharide derivative consisting of three D-glycero-alpha-D-manno-heptopyranose residue linked (1->2). An aminopropyl linker at the reducing end enables printing onto microscope slides. One of a series of substructures of the Helicobacter pylori O6 O-antigen tridecasaccharide O-antigen used for its immunological evaluation. Its functional parent is alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2 . It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-40080. 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=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <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,10S)-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@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)OC(C(Cl)(Cl)Cl)O)[H])(CCC1=CC(CC2)=O)[H])[H]</smiles> <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)OC(C(Cl)(Cl)Cl)O)[H])(CCC1=CC(CC2)=O)[H])[H]</smiles> is cloxotestosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C([C@H](C(=O)O)O)F</smiles> is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position. It is a (2S)-2-hydroxy monocarboxylic acid and an organofluorine compound. It derives from a propionic acid. It is a conjugate acid of a (S)-3-fluorolactate.


The molecule <smiles>O[C@@H]1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> <smiles>O[C@@H]1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> is 3a,16a-Dihydroxyandrostenone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(NCC(O)=O)(=O)C1=C(NS(=O)(=O)C2=CC=C(C=C2)OC(C(C)(C)C)=O)C=CC=C1</smiles> <smiles>C(NCC(O)=O)(=O)C1=C(NS(=O)(=O)C2=CC=C(C=C2)OC(C(C)(C)C)=O)C=CC=C1</smiles> is sivelestat. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  . It is also related to or classified as pivalate ester  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide composed of L-alanine and L-asparagine units joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-asparagine.


The molecule <smiles>[Br-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> <smiles>[Br-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> is 1,1'-diethyl-2,2'-cyanine bromide. It is also related to or classified as 1,1'-diethyl-2,2'-cyanine halide , organic bromide salt .


The molecule <smiles>C(=O)(N1C=2C(C(CCC1)N(C)C)=CC=CC2)C3=CC=C(C=C3)NC(=O)C4=C(C)C=CC=C4</smiles> <smiles>C(=O)(N1C=2C(C(CCC1)N(C)C)=CC=CC2)C3=CC=C(C=C3)NC(=O)C4=C(C)C=CC=C4</smiles> is mozavaptan. It has the role of aquaretic . It is also related to or classified as benzamides .


The molecule <smiles>COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O</smiles> <smiles>COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O</smiles> is an ammonium ion that is the conjugate acid of (S)-reticuline, arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (S)-reticuline . It is also related to or classified as reticuline(1+)  . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C/C(=C\\C(=O)NC)/OP(=O)(OC)OC</smiles> is an alkenyl phosphate that is the 4-(methylamino)-4-oxobut-2-en-2-yl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a dialkyl phosphate, an organophosphate insecticide, an alkenyl phosphate and a monocarboxylic acid amide.


The molecule <smiles>O=C(O)CCCCCCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> <smiles>O=C(O)CCCCCCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> is Gallicynoic acid D. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O1[C@](C(O)[C@@H](O)[C@@H](O)C1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC(OC)=C(O)C=C4)[H]</smiles> <smiles>O1[C@](C(O)[C@@H](O)[C@@H](O)C1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC(OC)=C(O)C=C4)[H]</smiles> is Orientin 7,3'-dimethyl ether. It is also related to or classified as C-glycosyl compound , flavonoids .


The molecule <smiles>C\C(CC\C=C(/C)CC\C=C(/C)CC[C@H]1C(C)(C)CCC[C@]1(C)O)=C/CO</smiles> <smiles>C\C(CC\C=C(/C)CC\C=C(/C)CC[C@H]1C(C)(C)CCC[C@]1(C)O)=C/CO</smiles> is A sesterterpenoid that is cyclohexane substituted by methyl, hydroxy, (2E,6E,10E)-1-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-13-yl, methyl and methyl groups at positions 1,1,2,3 and 3, respectively. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as sesterterpenoid .


The molecule <smiles>S(=O)(=O)(O)C1=CC(I)=C(C(=C1)I)O</smiles> <smiles>S(=O)(=O)(O)C1=CC(I)=C(C(=C1)I)O</smiles> is sozoiodolic acid. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>C(CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is the dizwitterionic form of epsilon-(gamma-glutamyl)lysine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It is a tautomer of an epsilon-(gamma-glutamyl)lysine.


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(=O)NC3CCCCC3</smiles> <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(=O)NC3CCCCC3</smiles> is N-[(3R,9S,10S)-9-[[[(cyclohexylamino)-oxomethyl]-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]-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>CC(C)=CCCC(C)=CCCC(C)=CCN1CCN(CC2=CC3=C(OCO3)C=C2)CC1</smiles> <smiles>CC(C)=CCCC(C)=CCCC(C)=CCN1CCN(CC2=CC3=C(OCO3)C=C2)CC1</smiles> is A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a [4-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)piperazin-1-yl]methyl group at position 5. It is an anti-ulcer agent. It has the role of anti-ulcer drug . It is also related to or classified as benzodioxoles , N-alkylpiperazine , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate)(5-).


The molecule <smiles>CC(C)N(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F</smiles> <smiles>CC(C)N(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F</smiles> is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CCC(C1)CN2[C@H]([C@H]([C@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4</smiles> <smiles>C1CCC(C1)CN2[C@H]([C@H]([C@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4</smiles> is N-[[(2R,3R,4S)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C)C1=C(OC)C(OC)=CC(=C1)/C=C/C(=O)N2CCN(CC2)CC(=O)N3CCCC3</smiles> <smiles>O(C)C1=C(OC)C(OC)=CC(=C1)/C=C/C(=O)N2CCN(CC2)CC(=O)N3CCCC3</smiles> is cinepazide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C1CC2=C(C=C(N2C3=CC(=C(C=C3)O)C(=O)O)C4=CC=CC=C4)C5=CC=CC=C51</smiles> is a benzoindole that is 4,5-dihydro-3H-benzo[e]indole in which the nitrogen is substituted by a 3-carboxy-4-hydroxyphenyl group. A non-narcotic analgesic and non-steroidal anti-inflammatory drug, it has greater analgesic and inflammatory responses than aspirin but with less gastrointestinal toxicity. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrroles, a benzoindole and a monohydroxybenzoic acid.


The molecule <smiles>S1(=O)[C@H]([C@](O)([C@@]2(O)[C@H](OC)[C@H](O)CC[C@@]2(C1)O)C)CC=C(C)C</smiles> <smiles>S1(=O)[C@H]([C@](O)([C@@]2(O)[C@H](OC)[C@H](O)CC[C@@]2(C1)O)C)CC=C(C)C</smiles> is (3S,4R,4aR,5R,6R,8aR)-5-methoxy-4-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,3,5,6,7,8-hexahydroisothiochromene-4,4a,6,8a-tetrol. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>CC(C)C1=CC=C(OS(O)(=O)=O)C=C1</smiles> <smiles>CC(C)C1=CC=C(OS(O)(=O)=O)C=C1</smiles> is an aryl sulfate that is benzene substituted by a propan-2-yl group at position 1 and by a sulfooxy group at position 4. Its functional parent is 4-isopropylphenol . It is a conjugate acid of 4-isopropylphenyl sulfate(1-) . It is also related to or classified as benzenes , aryl sulfate .


The molecule <smiles>C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)OCC</smiles> <smiles>C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)OCC</smiles> is A member of the class of imidazolidines that is (4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid in which the hydrogen of the imidazolidine nitrogen has been substituted by (1S)-1-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}ethyl group. It is the prodrug for imidaprilat, an ACE inhibitor used for the treatment of chronic heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . It is also related to or classified as ethyl ester  .   It is also related to or classified as dipeptide  . It is also related to or classified as dicarboxylic acid monoester , imidazolidines , secondary amino compound , N-acylurea .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)O)O</smiles> is a quaternary ammonium ion that is the the conjugate acid of carnitine. It has a role as a human metabolite and a mouse metabolite. It derives from a gamma-amino-beta-hydroxybutyric acid. It is a conjugate acid of a carnitine.


The molecule <smiles>C[C@@H](NC(=O)C1=CC(N)=CC=C1C)C1=CC=CC2=CC=CC=C12</smiles> <smiles>C[C@@H](NC(=O)C1=CC(N)=CC=C1C)C1=CC=CC2=CC=CC=C12</smiles> is A benzamide resulting from the formal condensation of the carboxy group of 5-amino-2-methylbenzoic acid with the amino group of (1R)-1-(naphthalen-1-yl)ethan-1-amine. It is a potent noncovalent inhibitor (IC50 = 600 nM) of severe acute respiratory syndrome-coronavirus papain-like protease (SARS-CoV PLpro). It has the role of anticoronaviral agent . It has the role of protease inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , naphthalenes , substituted aniline .


The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-40084. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(N)=O</smiles> <smiles>CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(N)=O</smiles> is an oligopeptide comprising of (4S)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxylic acid, L-histidine and L-prolinamide joined in sequence by peptide linkages. It is a thyrotropin-releasing hormone (TRH) analog. Its tetrahydrate form is approved in Japan for the treatment of spinal muscular atrophy. It has the role of analgesic . It has the role of neuroprotective agent . It has the role of nootropic agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>C(CC(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle. It has a role as a nutraceutical, a radiation protective agent, an anti-ulcer drug, a micronutrient and a fundamental metabolite. It is an alpha,omega-dicarboxylic acid and a C4-dicarboxylic acid. It is a conjugate acid of a succinate(1-).


The molecule <smiles>OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1</smiles> <smiles>OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-gallocatechin. It has the role of plant metabolite . Its functional parent is gallic acid . Its functional parent is (+)-gallocatechin . It is also related to or classified as catechin  . It is also related to or classified as polyphenol , gallate ester .


The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8S,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1C(C2=C(N1)C=CC=C2)(C3=CC=C(C=C3)OC(C)=O)C4=CC=C(C=C4)OC(C)=O</smiles> <smiles>O=C1C(C2=C(N1)C=CC=C2)(C3=CC=C(C=C3)OC(C)=O)C4=CC=C(C=C4)OC(C)=O</smiles> is oxyphenisatine acetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCC/C=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</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 (2E,13Z)-docosadienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-docosadienoyl-CoA(4-).


The molecule <smiles>C1NCNCN1</smiles> <smiles>C1NCNCN1</smiles> is 1,3,5-triazinane. It is also related to or classified as triazinane  . It is also related to or classified as 1,3,5-triazinanes .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@]([H])(\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC([O-])=O)=CC=C1</smiles> <smiles>[H][C@]12C[C@@H](O)[C@]([H])(\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC([O-])=O)=CC=C1</smiles> is A monocarboxylic acid anion that is conjugate base of beraprost, arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC</smiles> is a member of the class of 1-benzofurans used for the treatment of cardiac arrhythmias. It has a role as an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of 1-benzofurans, a tertiary amino compound, a sulfonamide, an aromatic ketone and an aromatic ether.


The molecule <smiles>[I-].[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C</smiles> <smiles>[I-].[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C</smiles> is 4-(4-dimethylaminostyryl)-1-ethylpyridinium iodide. It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@]([H])(\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC(O)=O)=CC=C1</smiles> <smiles>[H][C@]12C[C@@H](O)[C@]([H])(\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC(O)=O)=CC=C1</smiles> is an organic heterotricyclic compound that is (3aS,8bS)-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan in which the hydrogens at positions 1R, 2R and 5 are replaced by (3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl, hydroxy and 3-carboxypropyl groups, respectively. It is a prostaglandin receptor agonist which is approved to treat pulmonary arterial hypertension in Asia. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of platelet aggregation inhibitor . It has the role of prostaglandin receptor agonist . It has the role of anti-inflammatory agent . It is a conjugate acid of beraprost(1-) . It is also related to or classified as secondary allylic alcohol  .    It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , organic heterotricyclic compound , enyne .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC/C=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</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA.


The molecule <smiles>OC(CS([O-])(=O)=O)C([O-])=O</smiles> <smiles>OC(CS([O-])(=O)=O)C([O-])=O</smiles> is an organosulfonate oxoanion arising from deprotonation of the sulfo and carboxy groups of 3-sulfolactic acid. It is also related to or classified as alkanesulfonate oxoanion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C1CC(C1)CN(C[C@H]2[C@H]([C@H](N2)CO)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F</smiles> <smiles>C1CC(C1)CN(C[C@H]2[C@H]([C@H](N2)CO)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F</smiles> is N-(cyclobutylmethyl)-4-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=[NH2+])C=C2)C=C1</smiles> <smiles>CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=[NH2+])C=C2)C=C1</smiles> is A guanidinium ion resulting from the protonation of the guanidyl group of camostat. Major microspecies at pH 7.3. It is a conjugate acid of camostat . It is also related to or classified as guanidinium ion  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCC</smiles> is a fatty acid ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of oleic acid. It has a role as a human metabolite. It derives from a butan-1-ol and an oleic acid.


The molecule <smiles>CC(C)C1=CC=C(O)C=C1</smiles> <smiles>CC(C)C1=CC=C(O)C=C1</smiles> is A member of the class of phenols that is phenol which is carrying an isopropyl group at position 4. It has the role of flavouring agent . It is also related to or classified as phenols  .


The molecule <smiles>CN1CCCN(CC1)C1=NC2=C(C=C1)C(=O)C(C(=O)NCC1=CN=C(C)C=N1)=C1SC3=C(C=CC=C3)N21</smiles> <smiles>CN1CCCN(CC1)C1=NC2=C(C=C1)C(=O)C(C(=O)NCC1=CN=C(C)C=N1)=C1SC3=C(C=CC=C3)N21</smiles> is an organic heterotetracyclic compound that is 5-oxo-5H-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid substituted by a 4-methyl-1,4-diazepan-1-yl group at position 2 and in which the carboxy group at position 6 is substituted by a [(5-methylpyrazin-2-yl)methyl]nitrilo group. An inhibitor of ribosomal RNA (rRNA) synthesis which specifically inhibits RNA polymerase I-driven transcription of rRNA in several cancer cell lines. It is currently in phase I/II clinical trials for advanced hematologic malignancies and triple-negative breast cancer with BRCA1/2 mutation. It has the role of antineoplastic agent . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as organic heterotetracyclic compound , pyrazines , diazepine , naphthyridine derivative .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CN(C(C)C)C(=O)C3CCC3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CN(C(C)C)C(=O)C3CCC3</smiles> is LSM-40107. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1</smiles> <smiles>CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 4-guanidinobenzoic acid with the hydroxy group of 2-(dimethylamino)-2-oxoethyl (4-hydroxyphenyl)acetate. It is a potent inhibitor of the human transmembrane protease serine 2 (TMPRSS2) and its mesylate salt is currently under investigation for its effectiveness in COVID-19 patients. It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of antifibrinolytic drug . It has the role of serine protease inhibitor . It has the role of anti-inflammatory agent . Its functional parent is 4-guanidinobenzoic acid . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as diester  . It is also related to or classified as carboxylic ester  . It is also related to or classified as guanidines , benzoate ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It has a role as a mouse metabolite. It is a sphingomyelin 42:1 and a sphingomyelin d18:1. It derives from a tetracosanoic acid.


The molecule <smiles>O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is N-linoleoyl dopamine. Its functional parent is dopamine . It is also related to or classified as carboxamide  .


The molecule <smiles>C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C3=CSC(=N3)N)=O)(SCC1C)[H]</smiles> <smiles>C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C3=CSC(=N3)N)=O)(SCC1C)[H]</smiles> is A cephalosporin compound having methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups; a cephalosporin antibiotic active against Neisseria gonorrhoeae. It is also related to or classified as cephalosporin  .


The molecule <smiles>CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1</smiles> <smiles>CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1</smiles> is an aryl sulfate that is bisphenol A in which of the hydroxy groups is substituted by a sulfooxy group. It is a metabolite of bisphenol A that is excreted in human urine. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is bisphenol A . It is a conjugate acid of bisphenol A sulfate(1-) . It is also related to or classified as phenols  . It is also related to or classified as aryl sulfate .


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)CC=C)O</smiles> is tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a vinylacetyl-CoA.


The molecule <smiles>CN[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(Cl)c2</smiles> <smiles>CN[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(Cl)c2</smiles> is A glycopeptide that is vancomycin lacking the vancoaminyl residue. It has the role of antimicrobial agent . It has the role of bacterial metabolite . Its functional parent is vancomycin aglycone . It is also related to or classified as glycopeptide  .   It is also related to or classified as organochlorine compound  . It is also related to or classified as heterodetic cyclic peptide , polyphenol , cyclic ether , monosaccharide derivative .


The molecule <smiles>OS(=O)(=O)OC1=CC=C2C=CC=CC2=C1</smiles> <smiles>OS(=O)(=O)OC1=CC=C2C=CC=CC2=C1</smiles> is an aryl sulfate that is naphthalene in which the hydrogen at position 2 is replaced by a sulfooxy group. Its functional parent is 2-naphthol . It is a conjugate acid of 2-naphthyl sulfate(1-) . It is also related to or classified as naphthalenes , aryl sulfate .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4</smiles> is (6R,7S,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-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(CC)N1[C@]2([C@@](CC3=C(C2)C=CC=C3O)(C[C@@H](C1)NS(N(CC)CC)(=O)=O)[H])[H]</smiles> <smiles>C(CC)N1[C@]2([C@@](CC3=C(C2)C=CC=C3O)(C[C@@H](C1)NS(N(CC)CC)(=O)=O)[H])[H]</smiles> is quinagolide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C1=CC(=CC=C1/C=C/2\\C(=C(C(=O)O2)C3=CC=C(C=C3)O)[O-])O</smiles> is an organic anion that is the conjugate base of isoaspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an isoaspulvinone E.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@H](CO)[C@@]6([H])O[C@H](O[C@H]7[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]7O[C@H]7[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]7OCCCN)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]6O)O[C@]([H])([C@H](O)CO)[C@H]5O)O[C@]([H])([C@H](O)CO)[C@H]4O)O[C@]([H])([C@H](O)CO)[C@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@H](CO)[C@@]6([H])O[C@H](O[C@H]7[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]7O[C@H]7[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]7OCCCN)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]6O)O[C@]([H])([C@H](O)CO)[C@H]5O)O[C@]([H])([C@H](O)CO)[C@H]4O)O[C@]([H])([C@H](O)CO)[C@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A linear synthetic octasaccharide derivative consisting of eight D-glycero-alpha-D-manno-heptopyranose residue linked in sequence (1->3), (1->3), (1->3), (1->3), (1->6),(1->2), (1->2). An aminopropyl linker at the reducing end enables printing onto microscope slides.  One of a series of substructures of the Helicobacter pylori O6 O-antigen tridecasaccharide O-antigen used for its immunological evaluation. Its functional parent is alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2 . It is also related to or classified as glycoside  . It is also related to or classified as octasaccharide derivative .


The molecule <smiles>O1C(C(C(C1)CC2=CC(OC)=C(O)C(OC)=C2)COC3OCC(O)C(O)C3O)C4=CC(OC)=C(O)C(OC)=C4</smiles> <smiles>O1C(C(C(C1)CC2=CC(OC)=C(O)C(OC)=C2)COC3OCC(O)C(O)C3O)C4=CC(OC)=C(O)C(OC)=C4</smiles> is Prupaside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1</smiles> <smiles>CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1</smiles> is A quaternary ammonium ion obtained by methylation of N-benzyl-N-methyldodecan-1-amine. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CC(C)C1=CC=C(OS([O-])(=O)=O)C=C1</smiles> <smiles>CC(C)C1=CC=C(OS([O-])(=O)=O)C=C1</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-isopropylphenyl sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>C1=C(C(=CC(=C1O)O)O)CCN</smiles> is a benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease). It has a role as a neurotoxin, a human metabolite and a drug metabolite. It is a primary amino compound, a benzenetriol and a catecholamine. It derives from a dopamine.


The molecule <smiles>N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O</smiles> <smiles>N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O</smiles> is A 7-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is also related to or classified as D-alpha-amino acid  .  It is also related to or classified as 7-chlorotryptophan  . It is also related to or classified as D-tryptophan derivative .


The molecule <smiles>[C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O</smiles> is the dianion of 1D-myo-inositol 3-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 3-phosphate.


The molecule <smiles>CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS([O-])(=O)=O)C=C1</smiles> <smiles>CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS([O-])(=O)=O)C=C1</smiles> is A phenyl sulfate oxoanion that is the conjugate base of bisphenol A sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


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)CC4=CC=C(C=C4)C(F)(F)F</smiles> <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)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10R)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCOS(C)(=O)=O)(=O)N1CCN(CC1)C(CCOS(C)(=O)=O)=O</smiles> <smiles>C(CCOS(C)(=O)=O)(=O)N1CCN(CC1)C(CCOS(C)(=O)=O)=O</smiles> is piposulfan. It is also related to or classified as methanesulfonate ester  . It is also related to or classified as N-acylpiperazine .


The molecule <smiles>S([C@@]1(NC(=O)[C@H](SC)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> <smiles>S([C@@]1(NC(=O)[C@H](SC)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is Sch 54794. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CC2=CN(C=N2)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is a dipeptide consisting of L-histidine substituted on the alpha and tele (tele) nitrogens by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group.


The molecule <smiles>C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)N</smiles> <smiles>C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)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 the role of prodrug . It is also related to or classified as secondary carboxamide  . It is also related to or classified as diol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as substituted aniline .


The molecule <smiles>Cc1cc(=O)n(-c2ccccc2)n1C</smiles> <smiles>Cc1cc(=O)n(-c2ccccc2)n1C</smiles> is A  pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of xenobiotic . It has the role of cyclooxygenase 3 inhibitor . It has the role of environmental contaminant . It is also related to or classified as pyrazolone .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-9-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-9-hydroxynon-2-enoic acid and an oscr#3.


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(Cl)c2</smiles> <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(Cl)c2</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of devancoaminyl vancomycin. It is also related to or classified as peptide zwitterion .


The molecule <smiles>C[C@H]1[C@@H]2C[C@@]2(C[C@H]1O)C(C)C</smiles> is a thujane monoterpenoid in which which a (1R,4S,5S)-thujane skeleton is substituted at C-3 with a hydroxy group, with the new asymmetric centre at C-3 having R-configuration. It is a thujane monoterpenoid and a secondary alcohol.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5. It has the role of plant metabolite . Its functional parent is cyanidin cation . It is a conjugate acid of cyanin betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>C1=C(NC(=O)C(=C1O)CCC(=O)C(=O)O)C(=O)O</smiles> is a pyridone that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxopropyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It is a conjugate acid of a 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate.


The molecule <smiles>[O-]S(=O)(=O)OC1=CC=C2C=CC=CC2=C1</smiles> <smiles>[O-]S(=O)(=O)OC1=CC=C2C=CC=CC2=C1</smiles> is an aryl sulfate oxoanion resulting from the deprotonation of the sulfooxy group of 2-naphthyl sulfate . The major microspecies at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  .


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>COC1=CC=C(C=C1)NC(=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)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@H](C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C</smiles> <smiles>[C@H](C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C</smiles> is A 1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium that has S-configuration. It is also related to or classified as 1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium  .


The molecule <smiles>[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O</smiles> <smiles>[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O</smiles> is an iminium betaine derived from a Cy5 dye.  It is also related to or classified as Cy5 dye  . It is also related to or classified as iminium betaine .


The molecule <smiles>CC(=CCC/C(=C/CCC1C(O1)(C)C)/C)C</smiles> is an epoxide obtained by formal epoxidation across the 2,3-double bond of (6E)-2,6,11-trimethyldodeca-2,6,10-triene It is an epoxide and an olefinic compound.


The molecule <smiles>[Cl-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> <smiles>[Cl-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> is 1,1'-diethyl-2,2'-cyanine chloride. It is also related to or classified as organic chloride salt , 1,1'-diethyl-2,2'-cyanine halide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)CO)O)O</smiles> is an amino pentasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl and D-glucopyranose residues joined in sequence by (1->3), (1->3), (1->3) and (1->4) glycosidic bonds. It is an amino pentasaccharide and a member of acetamides. It derives from a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc.


The molecule <smiles>[C@@H](C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C</smiles> <smiles>[C@@H](C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C</smiles> is A 1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium that has R-configuration. It is also related to or classified as 1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium  .


The molecule <smiles>C1CC(C1)(C(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion. It is a conjugate base of a cyclobutane-1,1-dicarboxylic acid. It is a conjugate acid of a cyclobutane-1,1-dicarboxylate(2-).


The molecule <smiles>CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(=O)OC</smiles> <smiles>CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(=O)OC</smiles> is A member of the juvenile hormone family of compounds that is the methyl ester of  (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid.  It is also related to or classified as epoxide  . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as enoate ester  . It is also related to or classified as juvenile hormone .


The molecule <smiles>CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12</smiles> <smiles>CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12</smiles> is A benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as benzophenanthridine alkaloid .


The molecule <smiles>O1C(OC=2C=C(OC)C3=C(O)C=4CO[C@H](CC4C(=C3C2)C=5C=6C(C(O)=C7C5C[C@H](C)OC7)=C(OC)C=C(C6)OC8OC(C(OC)C(C8O)O)CO)C)C(O)C(O)C(C1CO)OC</smiles> <smiles>O1C(OC=2C=C(OC)C3=C(O)C=4CO[C@H](CC4C(=C3C2)C=5C=6C(C(O)=C7C5C[C@H](C)OC7)=C(OC)C=C(C6)OC8OC(C(OC)C(C8O)O)CO)C)C(O)C(O)C(C1CO)OC</smiles> is 2-[[(3S)-5-[(3S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)[C@@H]5O[C@@H]([C@H]6O[C@H]7O[C@@H](C)C(C[C@@H]7O[C@@H]6C5)=O)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)[C@@H]5O[C@@H]([C@H]6O[C@H]7O[C@@H](C)C(C[C@@H]7O[C@@H]6C5)=O)C</smiles> is Galtamycin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O</smiles> <smiles>Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of 3-hydroxy-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


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)C(=O)C3=CC=NC=C3</smiles> <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)C(=O)C3=CC=NC=C3</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .