mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC</smiles> is a macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. It has a role as an immunosuppressive agent, an antineoplastic agent, an antibacterial drug, a mTOR inhibitor, a bacterial metabolite and an anticoronaviral agent. It is a cyclic acetal, a cyclic ketone, an ether, a secondary alcohol, an organic heterotricyclic compound, an antibiotic antifungal drug and a macrolide lactam.
The molecule <smiles>O=C(C=1C(=CC=CC1)C)C</smiles> is A member of the class of acetophenones that is acetophenone which is substituted by a methyl group at position 2. It has the role of acaricide. It has the role of flavouring agent. It has the role of fungal metabolite. It is also related to or classified as acetophenones, toluenes.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is the 5-formimidoyl derivative of tetrahydrofolic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-formimidoyltetrahydrofolate(2-).
The molecule <smiles>[O-]C([C@H](CC(C)C)NC([C@H](CCCC[NH3+])NC(=O)[C@H]1N(CCC1)C([C@H](CCCNC(=[NH2+])N)NC([C@H]([C@H](CC)C)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CC(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC([C@H](CC3=CC=C(C=C3)O)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O</smiles> is dynorphin A-(1-12)(4+). It has the role of human metabolite. It is also related to or classified as peptide cation.
The molecule <smiles>C(C[C@@H](C(=O)O)N)CNC(=O)N</smiles> is the L-enantiomer of citrulline. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a protective agent, a nutraceutical, a micronutrient, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a D-citrulline. It is a tautomer of a L-citrulline zwitterion.
The molecule <smiles>C([C@@H]([C@@H](C=O)O)O)C(=O)C(=O)O</smiles> is a dioxo monocarboxylic acid that is the 4,5-dihydroxy-2,6-dioxo derivative of hexanoic acid having (4S,5S)-configuration. It is a dioxo monocarboxylic acid, a dihydroxy monocarboxylic acid and an aldehyde. It derives from a hexanoic acid. It is a conjugate acid of a (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate.
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)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C12=C(C=3C(=CC(=CC3C(=C1OC(=CC2=O)C)C4=C5C(=C(C=6C(=CC(=CC46)OC)OC)O)C(C=C(O5)C)=O)OC)OC)O</smiles> is A biaryl resulting from the formal oxidative dimerisation of two molecules of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one to form a single bond linking position 10 of each moiety (the 10Ra enantiomer). It has the role of mycotoxin. It has the role of antifungal agent. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as biaryl, benzochromenone.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-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-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O</smiles> is a xylose phosphate that is alpha-D-xylose carrying a phosphate group at position 1. It derives from an alpha-D-xylose. It is a conjugate acid of an alpha-D-xylose 1-phosphate(2-).
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC1CC(C(C(=C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C2C(CC(=O)C=C2C)(C)C)/C)/C)(C)C</smiles> is 3'-hydroxy-e,e-caroten-3-one.  It is also related to or classified as secondary alcohol . It is also related to or classified as enone . It is also related to or classified as carotenone.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C</smiles> is a steroid ester that is 5beta-pregnane substituted by an oxo group at position 20 and acetoxy groups at positions 3 and 12. It is a steroid ester, an acetate ester and a 20-oxo steroid. It derives from a hydride of a 5beta-pregnane.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O</smiles> is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by an anilino group, while the other is substituted at a meta position by a sulfo group. The monosodium salt is the biological stain 'metanil yellow'. It is an arenesulfonic acid, a member of azobenzenes, a secondary amino compound and an aromatic amine. It is a conjugate acid of a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate.
The molecule <smiles>C(CC(CCCCCCCCC(O)=O)O)(O)=O</smiles> is 3-hydroxydodecanedioic acid. It is also related to or classified as hydroxy fatty acid, dicarboxylic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCCCCCCCC(=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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisopentadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisopentadecanoyl-CoA(4-).
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is A 1D-myo-inositol monophosphate derivative having the phosphate group at the 3-position and an N-acetyl alpha-D-glucosaminyl residue attached at the 1-position. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-). It is also related to or classified as 2-deoxy-alpha-D-glucoside . It is also related to or classified as myo-inositol monophosphate derivative.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC/C=C/C(=O)NC2=CC=C(C=C2)C(=O)O)O)O</smiles> is a carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode Caenorhabditis elegans, it is dauer inducing and strongly male attracting. It has a role as a pheromone and a Caenorhabditis elegans metabolite. It is a carboxamide, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a 4-aminobenzoic acid and an ascr#7. It is a conjugate acid of an ascr#8(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> is A 3-hydroxy fatty acid that is hexacosanoic (cerotic) acid substituted at position 3 by a hydroxy group; a component of bacterial lipopolysaccharides. Its functional parent is hexacosanoic acid. It is also related to or classified as 3-hydroxy fatty acid . It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O)O</smiles> is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C(O)=O</smiles> is propicillin. It is a conjugate acid of propicillin(1-). It is also related to or classified as penicillin .
The molecule <smiles>CCCCCCCCC(=O)O[Si](C)(C)C</smiles> is A silyl ester obtained by replacing the hydrogen of the carboxy group of nonanoic acid by a trimethylsilyl group. Its functional parent is nonanoic acid. It is also related to or classified as silyl ester .
The molecule <smiles>C1CCC(CC1)[C@H](C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O</smiles> is a member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a carboxamidine, a dicarboxylic acid monoamide, a non-proteinogenic alpha-amino acid, a secondary amino compound and a member of azetidines.
The molecule <smiles>O=C1O[C@H](CCC(=O)[C@@H]2[C@]3(O)C(=O)[C@]([C@H]2C(O[C@H]([C@@H](C=C1)O)C)=O)(C(=O)O[C@H]([C@H](O)C=CC(O[C@H](CC3)C)=O)C)[C@H](C(=O)O)CC(=O)CC[C@@H](OC(=O)/C=C/[C@@H](O)[C@@H](O)C)C)C</smiles> is Acaulin B. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
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=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCC/C=C/C(CCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 9-hydroperoxy-10E-octadecenoic acid. The major species at pH 7.3. It is a conjugate base of a 9-hydroperoxy-10E-octadecenoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O</smiles> is a member of the class of xanthones that is the 5-O-methyl derivative of bellidifolin. Isolated from Centaurium erythraea and Swertia chirayita, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols. It derives from a bellidifolin.
The molecule <smiles>C[Si](C[C@@H](C(O)=O)N)(C)C</smiles> is an L-alanine derivative that is L-alanine in which one of the hydrogens of the methyl group is substituted by a trimethylsilyl group. It is also related to or classified as organosilicon compound, L-alanine derivative.
The molecule <smiles>CCCCC(=O)N</smiles> is a monocarboxylic acid amide obtained by the formal condensation of valeric acid with ammonia. It derives from a valeric acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=C(S2)CC(=O)O</smiles> is a sulfonamide consisting of 1,3-thiazol-5-ylacetic acid with a 4-aminobenzenesulfonamido group at the thiazole 2-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.
The molecule <smiles>O=C(CCCCCCCC)C1=CC=CC=C1</smiles> is an aromatic ketone that consists of benzene substituted by a nonanoyl group. It is also related to or classified as aromatic ketone.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a 3-oxo Delta(7)-steroid that is (22E)-ergosta-7,22-diene substituted by oxo groups at positions 3 and 6. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an ergostanoid, a 3-oxo Delta(7)-steroid and a 6-oxo steroid.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group. It is a conjugate acid of phenethicillin(1-).  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9R,10R)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2.Cl[Fe-](Cl)(Cl)Cl</smiles> is an iminium salt composed of 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium and tetrachloroferrate ions ia 1:1 ratio. Depending on the mode of manufacture, pyronin B also exists in the form of a chloride salt. It has a role as a histological dye. It is an iminium salt and an iron coordination entity. It contains a tetrachloroferrate(1-) and a pyronin B(1+).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>C1=CC(=CC=C1CCC(=O)O)[N+](=O)[O-]</smiles> is a monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group. It has a role as a chromogenic compound. It is a monocarboxylic acid and a C-nitro compound. It derives from a 3-phenylpropionic acid.
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-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.
The molecule <smiles>CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)O)C</smiles> is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3beta-hydroxy compound. It is a 15-hydroxy steroid, a 17-oxo steroid, a 3beta-hydroxy steroid, a 5beta steroid, an enol, a meroterpenoid, a methyl ester and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin F(1-).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. It has a role as a human metabolite. It is a 3-oxo steroid, a beta-D-glucosiduronic acid, an enone and a steroid glucosiduronic acid. It derives from a testosterone. It is a conjugate acid of a testosterone 17-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OI(=O)=O</smiles> is an iodine oxoacid. It has a role as an astringent. It is a conjugate acid of an iodate.
The molecule <smiles>CC(C)C[C@H](NC(C)=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3. It is also related to or classified as N-acetyl-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C[C@]1([C@H]2CCC(=O)C(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CN=CC=C4)C)/C=C/C5=CC(=O)OC5</smiles> is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene lactone, a diterpene alkaloid, a pyridine alkaloid, a benzoate ester and a butenolide.
The molecule <smiles>[C@]12([C@](C[C@@H]([C@]3([C@]1(CC[C@@]3([C@@](C[C@@H](CC(C)(C)O)O)(C)[H])[H])[H])C)O)([C@@]4([C@](C[C@H]2O)(C[C@@H](CC4)O)[H])C)[H])[H]</smiles> is 5b-cholestane-3a,7a,12a,23S,25-pentol. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 12-hydroxy steroid, 25-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>CCOC=O</smiles> is a formate ester resulting from the formal condensation of formic acid with ethanol. It has a role as a fumigant and a plant metabolite. It is a formate ester and an ethyl ester.
The molecule <smiles>C1(=CC(=CC(=C1)CCCCCCCCCCCCCCCCCCCCCCC)O)O</smiles> is A 5-alkylresorcinol that is resorcinol which is substituted by a tricosyl group at position 5. It is found in wheat bran. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as 5-alkylresorcinol .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3S,9R,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.