mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@]8(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C8)C(=O)O)O)O)NC(C)=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@]%10(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%10)C(=O)O)O)O)NC(C)=O)O[C@H]%11[C@H]([C@H](O[C@H]([C@@H]%11O)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)OC[C@H]%13O[C@@H]([C@H]([C@@H]%13O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@]%15(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%15)C(=O)O)O)O)C=O)O)O)CO)O</smiles> is A branched amino pentadecasaccharide comprising beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (1->4) and (1->6), to the galactosyl residue of which are linked (1->3) two units of beta-D-Gal-(1->4)-beta-D-Glc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc themselves linked (1->3). Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022). It is also related to or classified as amino oligosaccharide.
The molecule <smiles>Cl.CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C</smiles> is the monohydrochloride salt of dextrobupivacaine. It is also related to or classified as 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride .
The molecule <smiles>OS(O)(=O)=O.OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an aminoglycoside sulfate salt that is the sulfate salt of neamine; a component of neomycin sulfate. It is also related to or classified as aminoglycoside sulfate salt.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose.
The molecule <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C(=C(C3C(C2(C1)O)=O)O)C)CC4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)(C)C</smiles> is (3R,10aR)-3-chloro-10a-[[(3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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)C3=CC=C(C=C3)C</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C=CC=C2C1C(=C(C(N2)=O)O)C=3C=CC=CC3</smiles> is A hydroxyquinolone that is 3-hydroxyuinolin-2(1H)-one which is substituted at position 4 by a phenyl groups. Isolated from the mycelium of several Penicillium species, it exhibits strong antibiotic activity against M. tuberculosis and also against B. subtilis, S. aureus and S. cerevisiae. It has the role of antibacterial agent. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It has the role of Penicillium metabolite. It is a conjugate acid of viridicatin(1-). It is also related to or classified as hydroxyquinoline.
The molecule <smiles>O=C1C2=C(O)C3=C(O[C@@H]4O[C@@H]([C@@H](OC)[C@@H]([C@H]4O)O)CO)C=C(O)C=C3C=C2O[C@H]([C@@H]1C)C</smiles> is Indigotide B. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C(CCCCCCCCCC)CCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. Its functional parent is linoleic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt resulting from the reaction of tris and maleic acid in the molar ratio tris:maleic acid = 2:1. It has a role as a buffer. It contains a member of Htris.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1O</smiles> is digitalin. Its functional parent is gitoxigenin. It is also related to or classified as cardenolide glycoside.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine obtained by deprotonation of the 5-hydroxy group of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as oxonium betaine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@H]([C@@H](C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.
The molecule <smiles>O=C(C1=CSC([C@H]2[C@H](NCC3CC3)C2)=C1)NC4CCOCC4.[H]Cl</smiles> is tAK-418 is a selective, orally active LSD1 (KDM1A) enzyme inhibitor. TAK-418 unlocks aberrant epigenetic machinery and improves autism symptoms in neurodevelopmental disorder models. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CCCOCC1</smiles> is A saturated organic heteromonocyclic parent that is cycloheptane in which one of the methylene groups is replaced by oxygen. It is also related to or classified as saturated organic heteromonocyclic parent, cyclic ether.
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)CNC</smiles> is N-[(3R,9S,10S)-12-[(2S)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(O)C(CCCCC)\C=C\C=C\CCCCCCCC(O)=O</smiles> is E,E-13-HpODE. It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as octadecadienoic acid.
The molecule <smiles>C(=O)([C@@H](N)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC(=O)N)CCSC</smiles> is Ala-Met-Gln-Gln. Its functional parent is L-methionine. Its functional parent is L-alanine. Its functional parent is L-glutamine. It is also related to or classified as tetrapeptide .
The molecule <smiles>C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C)/C=C</smiles> is a diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-12(13) and C-14 (the Z-isomer) and inversion of stereochemistry at the 5, 9 and 10 positions. It derives from a hydride of a labdane.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CC([O-])=O)[NH2+]C(C(=O)[O-])O</smiles> is (3R)-3-{[carboxy(hydroxy)methyl]amino}butanoic acid zwitterion(1-). It is also related to or classified as (3R)-3-{[carboxy(hydroxy)methyl]amino}fatty acid zwitterion(1-) . It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C(N[C@H](C1=CC=CC=C1)CC(=O)O)/C=C/C=C/C=C/C</smiles> is Moiramide A. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3</smiles> is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound.
The molecule <smiles>C12=CC=CC=C1NC3=C2[C@]4([C@H]([C@](CC[C@@]4(C3(C)C)[H])(C)C=C)[N+]#[C-])[H]</smiles> is A tetracyclic indole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has the role of bacterial metabolite.  It is also related to or classified as isocyanide . It is also related to or classified as fischerindole alkaloid, organic heterotetracyclic compound.
The molecule <smiles>CC1CCCC(CCC(CCC(CCC1)C)C(C)C)C</smiles> is a 14-membered macrocyclic diterpene carrying an isopropyl group at C-1 and three symmetrically disposed methyl groups at C-4, -8 and -12.
The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)=O)C</smiles> is A80915C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1CN1</smiles> is aziridine. It has the role of alkylating agent. It is also related to or classified as aziridines, saturated organic heteromonocyclic parent, azacycloalkane.
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=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]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]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@H](C)CO</smiles> is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C(C1=C(C(=O)C=CO1)CC=O)CC</smiles> is 2-(4-oxo-2-propyl-3-pyranyl)acetaldehyde.  It is also related to or classified as aldehyde . It is also related to or classified as 4-pyranones.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C#C/C=C\\C#C[C@@]\\3([C@@H](C(=O)C(=C2/C3=C\\CSSSC)NC(=O)OC)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O[C@H]6C[C@@H]([C@H](CO6)NC(C)C)OC)O)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC)O</smiles> is a naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage. It has a role as an antineoplastic agent and an alkylating agent.
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))]. It has a role as an epitope.
The molecule <smiles>[NH3+]CCCCC(=O)C([O-])=O</smiles> is zwitterionic form of 6-amino-2-oxohexanoic acid 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>O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C=3C(O)=CC(O)=C(O)C3)C)C4=C(O)C=C(O)C=C4)C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C(=C(O)C=C5)CC=C(C)C</smiles> is 6-[6-(2-{2,6-dihydroxy-4-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyl)-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
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</smiles> is N-[(3S,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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(C1=C(O)C=C(OC)C(=C1)CO)/C=C/C=C/C</smiles> is Scalbucillin B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])CC[C@@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3</smiles> is A tetracyclic hapalindole that is hapalindole U in which the carbon bearing the vinyl group has S configuration instead of R. It is produced by the Stigonematales genus of cyanobacteria. It has the role of bacterial metabolite. It is also related to or classified as hapalindole . It is also related to or classified as isocyanide . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@H](O5)O)O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is an oligosaccharide that is a branched dodecasaccharide consisting of a block of six arabinofuranose residues linked to a block of six mannopyranose residues as shown in the structure.
The molecule <smiles>[H][C@](C)(CC)c1nc2c(CCCNC(N)=[NH2+])[nH]c(cn2c1=O)-c1c[nH]c2ccccc12</smiles> is conjugate acid of Cypridina luciferin; major species at pH 7.3. It is a conjugate acid of Cypridina luciferin. It is also related to or classified as guanidinium ion .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of at the reducing end an N-acetyl-6-sulfo-beta-D-galactosamine residue to which are linked alpha-L-fucosyl and N-acetyl-beta-D-galactosaminyl residues via (1->3) and (1->4) glycosidic linkages respectively. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
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]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide comprising an N-acetyl-D-glucosamine residue, two D-glucose residues and two L-glycero-D-manno-heptose residues, with linkages as shown.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@@H](C)CO</smiles> is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>[O-]C(=O)C(Cl)Cl</smiles> is A monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. It has the role of geroprotector. Its functional parent is acetate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(C(NO)=O)[C@H](C(N[C@H](C(NC)=O)CC=1C=2C(NC1)=CC=CC2)=O)CC(C)C</smiles> is an N-acyl-amino acid obtained by formal condensation of the carboxy group of (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the amino group of N-methyl-L-tryptophanamide. A cell permeable broad-spectrum matrix metalloproteinase (MMP) inhibitor. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of EC 3.4.24.24 (gelatinase A) inhibitor. It is also related to or classified as hydroxamic acid, L-tryptophan derivative, N-acyl-amino acid.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp.
The molecule <smiles>C12=CC=CC3=C1C([C@]4([C@@](C2(C)C)([H])CC[C@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3</smiles> is A tetracyclic hapalindole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has the role of bacterial metabolite. It is also related to or classified as hapalindole . It is also related to or classified as isocyanide . It is also related to or classified as organic heterotetracyclic compound.
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=CC=C3</smiles> is (3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S1S[C@]2(NC(=O)[C@](SS[C@@]3(C(N([C@]1(C(=O)N3)CC4=CC=CC=C4)C)=O)CO)(CC5=CC=CC=C5)N(C2=O)C)CO</smiles> is Vertihemiptellide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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=CC=C3</smiles> is 1-[[(3S,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]-1-methyl-3-phenylurea. 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]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl</smiles> is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of estramustine phosphate. It is a conjugate base of an estramustine phosphate.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C(/C)=C/C</smiles> is Quercetin 7-(6''-tiglylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1(C)CC(CC(C)(C)N1[O])C(O)=O</smiles> is A member of the class of aminoxyls that is TEMPO carrying a carboxy group at position 4. It has the role of spin label. It has the role of MRI contrast agent. It has the role of radical scavenger. Its functional parent is TEMPO. It is also related to or classified as piperidinemonocarboxylic acid, aminoxyls.
The molecule <smiles>CC([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O</smiles> is a C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and by hydroxy groups at the 17alpha and 20 positions. It is a C21-steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a 20-hydroxy steroid. It derives from a hydride of a pregnane.
The molecule <smiles>[Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is an organic sodium salt that is the disodium salt of methotrexate. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> is an L-altrofuranose that has beta configuration at the anomeric position. It is also related to or classified as L-altrofuranose .
The molecule <smiles>C1=CC(=CC=C1N2C(=C(C(=NC2=O)CN3C=NC=N3)C#N)N)Cl</smiles> is 6-amino-1-(4-chlorophenyl)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)-5-pyrimidinecarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as triazoles, pyrimidone, monochlorobenzenes.
The molecule <smiles>[H][Tl]([H])[H]</smiles> is thallane. It is also related to or classified as thallium molecular entity, mononuclear parent hydride.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)C2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside consisting of beta-D-galactopyranose and D-galactopyranose residues joined by a (1->1) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is D-galactopyranose. It is also related to or classified as partially-defined glycan, glycosyl glycoside.
The molecule <smiles>NC=1C=C(Cl)N=C(N)N1</smiles> is 6-chloro-2,4-pyrimidinediamine. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
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)C4=CC=C(C=C4)F)O</smiles> is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid. It derives from a benzoyl-CoA and a 4-fluorobenzoic acid.
The molecule <smiles>CCCCC1=C(C2=C(C=CC(=C2)Br)N=C1C)SCCC#N</smiles> is 3-[(6-bromo-3-butyl-2-methyl-4-quinolinyl)thio]propanenitrile. It is also related to or classified as organohalogen compound . It is also related to or classified as quinolines.
The molecule <smiles>C1(O)=C(C)C(=C(O)C2=CC=CC=C12)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C</smiles> is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of four isoprenoid units. It is also related to or classified as menaquinol .
The molecule <smiles>O=C1C=C2[C@@]3(CC[C@]4([C@H]2CC[C@@H]5[C@@]4(C=6NC=7C=CC(=CC7C6C5)C(C=C)(C)C)C)C)O[C@@H]1C(O3)(C)C</smiles> is (2R,4bR,6aS,12bS,12cS,14aS)-4b-deoxy-beta-aflatrem. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.