{"id":13111,"npaid":"NPA013111","original_name":"Welwitindolinone C isothiocyanate","mol_formula":"C21H19ClN2O2S","mol_weight":"398.9150","exact_mass":"398.0856","inchikey":"AVHUCHOOGRXBJM-CDHZIWFJSA-N","smiles":"C[C@]1(C(=C[C@H]2C(=O)[C@@]1(C3=C4[C@@H](C2(C)C)C(=O)NC4=CC=C3)N=C=S)Cl)C=C","cluster_id":567,"node_id":506,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H19ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-9,12,16H,1H2,2-4H3,(H,24,26)/t12-,16+,20+,21+/m0/s1","m_plus_h":"399.0929","m_plus_na":"421.0748","origin_reference":{"doi":"10.1021/jo00226a009","pmid":null,"authors":"Moore, Richard E.;Yang, Xu-Qiang G ; Patterson, Gregory M. L.","title":"Fontonamide and Anhydrohapaloxindole A, Two New Alkaloids from the Blue-Green Alga Hapalosiphon fontinalis","journal":"Journal of the American Chemical Society","year":1987,"volume":"52","issue":"17","pages":"3773-3777"},"origin_organism":{"id":2544,"type":"Bacterium","genus":"Hapalosiphon","species":"welwitschii","taxon":{"id":437,"name":"Hapalosiphon","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":162985,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":435,"name":"Hapalosiphonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892263}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo00226a009","structure_smiles":"C[C@]1(C(=C[C@H]2C(=O)[C@@]1(C3=C4[C@@H](C2(C)C)C(=O)NC4=CC=C3)N=C=S)Cl)C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000668"},{"external_db_name":"npmrd","external_db_code":"NP0228268"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"C[C@@]1(C=C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)C1=C3[C@H](C(=O)NC3=CC=C1)C2(C)C","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=AVHUCHOOGRXBJM-CDHZIWFJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001146","name":"Indolines","chemont_id":"CHEMONTID:0001146","description":"Compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene  to form 2,3-dihydroindole."},"ancestors":["Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Cyclic ketones","Cyclohexenones","Haloalkenes","Hydrocarbon derivatives","Indoles and derivatives","Indolines","Isothiocyanates","Ketones","Lactams","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Propargyl-type 1,3-dipolar organic compounds","Secondary carboxylic acid amides","Vinyl chlorides","Vinyl halides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as indolines. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclohexenones (CHEBI:48953)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","isothiocyanate (CHEBI:52221)","organochlorine compound (CHEBI:36683)","dipolar compound (CHEBI:51151)","chloroalkene (CHEBI:36387)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","organosulfur compound (CHEBI:33261)","organohalogen compound (CHEBI:36684)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}