Drug Classification Dataset

Comprehensive Drug Classification and Mechanism Annotation Dataset

@kaggle.yxshee_toxic_chemical_compounds

Table List

1 table(68.32 MB)

Pubchem Compound Cache

@kaggle.yxshee_toxic_chemical_compounds.pubchem_compound_cache

68.32 MB
117477 rows
38 columns

n__cid Cid	cmpdname Cmpdname	cmpdsynonym Cmpdsynonym	mw Mw	mf Mf	polararea Polararea	complexity Complexity	xlogp Xlogp	heavycnt Heavycnt	hbonddonor Hbonddonor	hbondacc Hbondacc	rotbonds Rotbonds	inchi Inchi	smiles Smiles	inchikey Inchikey	iupacname Iupacname	exactmass Exactmass	monoisotopicmass Monoisotopicmass	covalentunitcnt Covalentunitcnt	totalatomstereocnt Totalatomstereocnt	undefinedatomstereocnt Undefinedatomstereocnt	pclidcnt Pclidcnt	gpidcnt Gpidcnt	gpfamilycnt Gpfamilycnt	meshheadings Meshheadings	annothits Annothits	annothitcnt Annothitcnt	aids Aids	cidcdate Cidcdate	sidsrcname Sidsrcname	depcatg Depcatg	annotation Annotation
4	1-Aminopropan-2-ol	1-Aminopropan-2-ol\|78-96-6\|1-AMINO-2-PROPANOL\|Isopropanolamine\|Amino-2-propanol\|Monoisopropanolamine\|Threamine\|2-Propanol, 1-amino-\|2-Hydroxypropylamine\|DL-1-Amino-2-propanol\|Mipa\|1-Methyl-2-aminoethanol\|2-Hydroxypropanamine\|2-Amino-1-methylethanol\|1-Amino-2-hydroxypropane\|2-Hydroxy-1-propylamine\|(+…	75.11	C3H9NO	46.3	22.9	-1	5	2	2	1	InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3	CC(CN)O	HXKKHQJGJAFBHI-UHFFFAOYSA-N	1-aminopropan-2-ol	75.0684	75.0684	1	1	1	633	75460	31266	nan	Biological Test Results\|Interactions and Pathways\|Chemical and Physical Properties\|Classification\|Food Additives and Ingredients\|Identification\|Literature\|Patents\|Pharmacology and Biochemistry\|Safety and Hazards\|Toxicity\|Use and Manufacturing\|Spectral Information\|Taxonomy\|Biological Test Results: Ac…	15	155\|157\|161\|165\|167\|175\|1188\|23443\|158688\|651631\|651632\|651633\|651634\|720516\|720552\|720634\|720635\|720637\|720674\|720675\|720678\|720679\|720680\|720681\|720682\|720683\|720684\|720685\|720686\|720687\|720691\|720692\|720693\|720719\|720725\|743012\|743014\|743015\|743033\|743035\|743036\|743040\|743041\|743042\|743053\|743054…	20050326	001Chemical\|10X CHEM\|3B Scientific (Wuhan) Corp\|3WAY PHARM INC\|4C Pharma Scientific Inc\|A2B Chem\|AA BLOCKS\|AAA Chemistry\|Aaron Chemicals LLC\|AbaChemScene\|abcr GmbH\|ABI Chem\|Acadechem\|Accela ChemBio Inc.\|Achemica\|Achemtek\|Acmec Biochemical\|ACT Chemical\|AHH Chemical co.,ltd\|AK Scientific, Inc. (AKSCI)…	Chemical Vendors\|Curation Efforts\|Governmental Organizations\|Journal Publishers\|Legacy Depositors\|Research and Development\|Subscription Services	nan
6	Dinitrochlorobenzene	1-chloro-2,4-dinitrobenzene\|2,4-Dinitrochlorobenzene\|97-00-7\|Dinitrochlorobenzene\|DNCB\|Chlorodinitrobenzene\|CDNB\|Benzene, 1-chloro-2,4-dinitro-\|4-Chloro-1,3-dinitrobenzene\|2,4-Dinitrophenyl chloride\|Dinitrochlorobenzol\|6-Chloro-1,3-dinitrobenzene\|1,3-Dinitro-4-chlorobenzene\|2,4-Dinitro-1-chlorobenze…	202.55	C6H3ClN2O4	91.6	224	2.3	13		4		InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl	VYZAHLCBVHPDDF-UHFFFAOYSA-N	1-chloro-2,4-dinitrobenzene	201.978	201.978	1			6443	12139	4796	Dinitrochlorobenzene	Biological Test Results\|Interactions and Pathways\|Chemical and Physical Properties\|Classification\|Drug and Medication Information\|Food Additives and Ingredients\|Identification\|Literature\|Patents\|Pharmacology and Biochemistry\|Safety and Hazards\|Toxicity\|Use and Manufacturing\|Associated Disorders and …	17	155\|157\|161\|165\|167\|175\|179\|192\|220\|300\|302\|1189\|1199\|1205\|1208\|1469\|1479\|1850\|1863\|1899\|1903\|1906\|1947\|1950\|1962\|1974\|1987\|1996\|2016\|2023\|2025\|2029\|2052\|2057\|2066\|2101\|2129\|2130\|2174\|2177\|2234\|2235\|2280\|2300\|2380\|2391\|2435\|2445\|2462\|2517\|2520\|2521\|2524\|2540\|2544\|2557\|2599\|2606\|2629\|2650\|2661\|2676\|2…	20050326	10X CHEM\|3B Scientific (Wuhan) Corp\|3WAY PHARM INC\|A&J Pharmtech CO., LTD.\|A2B Chem\|AA BLOCKS\|AAA Chemistry\|abcr GmbH\|ABI Chem\|Acadechem\|Achemica\|Achemo Scientific Limited\|Achemtek\|Acorn PharmaTech Product List\|AHH Chemical co.,ltd\|AKos Consulting & Solutions\|Aladdin\|Alfa Chemistry\|Amadis Chemical\|A…	Chemical Vendors\|Curation Efforts\|Governmental Organizations\|Journal Publishers\|Legacy Depositors\|NIH Initiatives\|Research and Development\|Subscription Services	C308 - Immunotherapeutic Agent > C2139 - Immunostimulant\|D009676 - Noxae > D007509 - Irritants\|D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents
11	1,2-Dichloroethane	1,2-dichloroethane\|Ethylene dichloride\|107-06-2\|Ethylene chloride\|Ethane, 1,2-dichloro-\|Dichloroethylene\|Glycol dichloride\|Dutch liquid\|Ethane dichloride\|Aethylenchlorid\|Dichloro-1,2-ethane\|sym-Dichloroethane\|Dichloremulsion\|1,2-DCE\|1,2-Dichlorethane\|Brocide\|1,2-Bichloroethane\|Dichlor-Mulsion\|Bichlo…	98.96	C2H4Cl2		6	1.5	4			1	InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2	C(CCl)Cl	WSLDOOZREJYCGB-UHFFFAOYSA-N	1,2-dichloroethane	97.969	97.969	1			8620	46484	25937	nan	Agrochemical Information\|Biological Test Results\|Interactions and Pathways\|Chemical and Physical Properties\|Classification\|Drug and Medication Information\|Food Additives and Ingredients\|Identification\|Literature\|Patents\|Pharmacology and Biochemistry\|Safety and Hazards\|Toxicity\|Use and Manufacturing\|…	19	421\|426\|427\|433\|434\|435\|445\|530\|540\|541\|542\|543\|544\|545\|546\|584\|585\|595\|596\|603\|605\|654\|655\|656\|657\|658\|659\|660\|661\|662\|663\|664\|665\|666\|667\|875\|880\|881\|884\|885\|886\|887\|889\|892\|893\|894\|900\|902\|912\|921\|923\|924\|925\|926\|938\|946\|947\|948\|955\|960\|961\|962\|963\|964\|965\|966\|967\|968\|969\|970\|971\|972\|973\|974\|975\|…	20040916	001Chemical\|10X CHEM\|1st Scientific\|3B Scientific (Wuhan) Corp\|A2B Chem\|AA BLOCKS\|AAA Chemistry\|abcr GmbH\|ABI Chem\|Acadechem\|Achemica\|Achemtek\|Acmec Biochemical\|AKos Consulting & Solutions\|Aladdin\|Amadis Chemical\|Ambinter\|AN PharmaTech\|Angene Chemical\|Anward\|Apexmol\|AppChem\|Aurora Fine Chemicals LLC…	Chemical Vendors\|Curation Efforts\|Governmental Organizations\|Journal Publishers\|Legacy Depositors\|NIH Initiatives\|Research and Development\|Subscription Services	nan
13	1,2,4-Trichlorobenzene	1,2,4-trichlorobenzene\|120-82-1\|Benzene, 1,2,4-trichloro-\|unsym-Trichlorobenzene\|Hostetex L-pec\|Trojchlorobenzen\|1,2,4-Trichlorbenzol\|1,2,4-Trichlorobenzol\|1,3,4-Trichlorobenzene\|1,2,5-Trichlorobenzene\|as-trichlorobenzene\|1,2,4-trichloro-benzene\|63697-18-7\|Trichlorobenzene A\|NSC 406697\|MFCD00000547\|…	181.4	C6H3Cl3		94.3	4	9				InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H	C1=CC(=C(C=C1Cl)Cl)Cl	PBKONEOXTCPAFI-UHFFFAOYSA-N	1,2,4-trichlorobenzene	179.93	179.93	1			1970	53502	17140	nan	Biological Test Results\|Interactions and Pathways\|Chemical and Physical Properties\|Classification\|Identification\|Literature\|Patents\|Pharmacology and Biochemistry\|Safety and Hazards\|Toxicity\|Use and Manufacturing\|Associated Disorders and Diseases\|Spectral Information\|Biological Test Results: Active\|B…	15	155\|157\|161\|165\|167\|175\|421\|426\|427\|433\|434\|435\|445\|530\|540\|541\|542\|543\|544\|545\|546\|584\|585\|595\|596\|603\|605\|654\|655\|656\|657\|658\|659\|660\|661\|662\|663\|664\|665\|666\|667\|875\|880\|881\|884\|885\|886\|887\|889\|892\|893\|894\|900\|902\|912\|921\|923\|924\|925\|926\|938\|946\|947\|948\|955\|960\|961\|962\|963\|964\|965\|966\|967\|968\|969\|…	20040916	001Chemical\|10X CHEM\|1st Scientific\|3B Scientific (Wuhan) Corp\|A&J Pharmtech CO., LTD.\|A2B Chem\|AA BLOCKS\|AAA Chemistry\|abcr GmbH\|ABI Chem\|Acadechem\|Achemica\|Achemtek\|AK Scientific, Inc. (AKSCI)\|AKos Consulting & Solutions\|Aladdin\|Alfa Chemistry\|Amadis Chemical\|Ambinter\|AN PharmaTech\|Angene Chemical…	Chemical Vendors\|Curation Efforts\|Governmental Organizations\|Journal Publishers\|Legacy Depositors\|NIH Initiatives\|Research and Development\|Subscription Services	nan
19	2,3-Dihydroxybenzoic acid	2,3-Dihydroxybenzoic acid\|303-38-8\|Pyrocatechuic acid\|o-Pyrocatechuic acid\|2-Pyrocatechuic acid\|Benzoic acid, 2,3-dihydroxy-\|3-Hydroxysalicylic acid\|DOBK\|2,3-Dihydroxybenzoicacid\|DHBA\|Catecholcarboxylic acid\|dihydroxybenzoic acid\|2,3-DIHYDROXY-BENZOIC ACID\|2,3 DHB\|MFCD00002446\|Catechol-3-carboxylic …	154.12	C7H6O4	77.8	157	1.2	11	3	4	1	InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)	C1=CC(=C(C(=C1)O)O)C(=O)O	GLDQAMYCGOIJDV-UHFFFAOYSA-N	2,3-dihydroxybenzoic acid	154.027	154.027	1			2170	20142	7609	nan	Biological Test Results\|Interactions and Pathways\|Chemical and Physical Properties\|Classification\|Food Additives and Ingredients\|Literature\|Patents\|Pharmacology and Biochemistry\|Toxicity\|Use and Manufacturing\|Associated Disorders and Diseases\|Spectral Information\|Taxonomy\|Biological Test Results: Ac…	16	330\|608\|1033\|1376\|1385\|1422\|1465\|1511\|1529\|1530\|1531\|1532\|1549\|1552\|1554\|1621\|1626\|1637\|1648\|1662\|1663\|1672\|1811\|1813\|1814\|1832\|1850\|1863\|1875\|1885\|1899\|1903\|1906\|1910\|1947\|1950\|1956\|1962\|1974\|1987\|2016\|2023\|2025\|2029\|2052\|2057\|2066\|2094\|2097\|2098\|2099\|2129\|2130\|2156\|2174\|2177\|2216\|2221\|2227\|2234\|22…	20040916	001Chemical\|10X CHEM\|1st Scientific\|3B Scientific (Wuhan) Corp\|3WAY PHARM INC\|A&J Pharmtech CO., LTD.\|A2B Chem\|AA BLOCKS\|AAA Chemistry\|Aaron Chemicals LLC\|AbaChemScene\|abcr GmbH\|Abe Lab, University of Texas MD Anderson Cancer Center\|ABI Chem\|AbMole Bioscience\|Acadechem\|Accela ChemBio Inc.\|Aceschem I…	Chemical Vendors\|Curation Efforts\|Governmental Organizations\|Journal Publishers\|Legacy Depositors\|NIH Initiatives\|Research and Development\|Subscription Services	D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents
33	Chloroacetaldehyde	CHLOROACETALDEHYDE\|2-chloroacetaldehyde\|107-20-0\|2-Chloroethanal\|Chloroethanal\|Acetaldehyde, chloro-\|Chloroaldehyde\|Monochloroacetaldehyde\|2-Chloro-1-ethanal\|Acetaldehyde, 2-chloro-\|Chloroacetaldehyde monomer\|RCRA waste number P023\|Chloroacetalaldehyde\|CH2ClCHO\|CCRIS 856\|alpha-chloroacetaldehyde\|HSD…	78.5	C2H3ClO	17.1	20	0.3	4		1	1	InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2	C(C=O)Cl	QSKPIOLLBIHNAC-UHFFFAOYSA-N	2-chloroacetaldehyde	77.9872	77.9872	1			1318	33074	12044	nan	Biological Test Results\|Interactions and Pathways\|Chemical and Physical Properties\|Classification\|Identification\|Literature\|Patents\|Pharmacology and Biochemistry\|Safety and Hazards\|Toxicity\|Use and Manufacturing\|Associated Disorders and Diseases\|Spectral Information\|Biological Test Results: Active\|B…	15	1189\|1194\|1199\|1201\|1576\|384212\|651631\|651632\|651633\|651634\|720516\|720552\|720634\|720635\|720637\|720674\|720675\|720678\|720679\|720680\|720681\|720682\|720683\|720684\|720685\|720686\|720687\|720691\|720692\|720693\|720719\|720725\|743012\|743014\|743015\|743033\|743035\|743036\|743040\|743041\|743042\|743053\|743054\|743063\|74…	20050327	10X CHEM\|3WAY PHARM INC\|AA BLOCKS\|AAA Chemistry\|abcr GmbH\|ABI Chem\|Acadechem\|Achemica\|Achemtek\|AHH Chemical co.,ltd\|AKos Consulting & Solutions\|Alfa Chemistry\|Ambinter\|Angene Chemical\|Anward\|AppChem\|Baker Lab, Chemistry Department, The University of North Carolina at Chapel Hill\|BenchChem\|Bic Biotec…	Chemical Vendors\|Curation Efforts\|Governmental Organizations\|Journal Publishers\|Legacy Depositors\|NIH Initiatives\|Research and Development\|Subscription Services	nan
34	2-Chloroethanol	2-chloroethanol\|Ethylene chlorohydrin\|107-07-3\|Ethanol, 2-chloro-\|Glycol chlorohydrin\|2-Chloroethyl alcohol\|Chloroethanol\|Glycol monochlorohydrin\|2-Monochloroethanol\|Ethylchlorohydrin\|2-Chlorethanol\|2-Chloro-1-ethanol\|2-Hydroxyethyl chloride\|Glycomonochlorhydrin\|beta-Chloroethyl alcohol\|Ethylene chl…	80.51	C2H5ClO	20.2	10	-0.1	4	1	1	1	InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2	C(CCl)O	SZIFAVKTNFCBPC-UHFFFAOYSA-N	2-chloroethanol	80.0029	80.0029	1			1807	35304	17208	Ethylene Chlorohydrin	Biological Test Results\|Interactions and Pathways\|Chemical and Physical Properties\|Classification\|Drug and Medication Information\|Identification\|Literature\|Patents\|Pharmacology and Biochemistry\|Safety and Hazards\|Toxicity\|Use and Manufacturing\|Associated Disorders and Diseases\|Spectral Information\|B…	15	256\|1188\|384212\|651631\|651632\|651633\|651634\|720516\|720552\|720634\|720635\|720637\|720674\|720675\|720678\|720679\|720680\|720681\|720682\|720683\|720684\|720685\|720686\|720687\|720691\|720692\|720693\|720719\|720725\|743012\|743014\|743015\|743033\|743035\|743036\|743040\|743041\|743042\|743053\|743054\|743063\|743064\|743065\|7430…	20050326	10X CHEM\|3B Scientific (Wuhan) Corp\|AA BLOCKS\|abcr GmbH\|ABI Chem\|Acadechem\|Achemica\|Achemtek\|ACT Chemical\|AK Scientific, Inc. (AKSCI)\|AKos Consulting & Solutions\|Alfa Chemistry\|Amadis Chemical\|Ambinter\|AN PharmaTech\|Angene Chemical\|AZEPINE\|Baker Lab, Chemistry Department, The University of North Car…	Chemical Vendors\|Curation Efforts\|Governmental Organizations\|Journal Publishers\|Legacy Depositors\|NIH Initiatives\|Research and Development\|Subscription Services	nan
47	3-Methyl-2-oxovaleric acid	3-Methyl-2-oxovaleric acid\|1460-34-0\|3-Methyl-2-oxopentanoic acid\|alpha-Keto-beta-methylvaleric acid\|ketoisoleucine\|3-Ethyl-3-methylpyruvic acid\|2-oxo-3-methyl-n-valeric acid\|39748-49-7\|Pentanoic acid, 3-methyl-2-oxo-\|MFCD00002582\|2-Oxo-3-methylpentanoic acid\|2-Oxo-3-methylvalerate\|787T50HCIV\|2-OXO-…	130.139	C6H10O3	54.4	128	1.1	9	1	3	3	InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)	CCC(C)C(=O)C(=O)O	JVQYSWDUAOAHFM-UHFFFAOYSA-N	3-methyl-2-oxopentanoic acid	130.063	130.063	1	1	1	304	2777	738	nan	Interactions and Pathways\|Chemical and Physical Properties\|Classification\|Food Additives and Ingredients\|Literature\|Patents\|Pharmacology and Biochemistry\|Safety and Hazards\|Toxicity\|Use and Manufacturing\|Spectral Information\|Taxonomy	12	nan	20040916	001Chemical\|10X CHEM\|3B Scientific (Wuhan) Corp\|3WAY PHARM INC\|A2B Chem\|AA BLOCKS\|AAA Chemistry\|Aaron Chemicals LLC\|AbaChemScene\|abcr GmbH\|ABI Chem\|Acadechem\|Accela ChemBio Inc.\|Achemica\|Achemtek\|Acmec Biochemical\|Activate Scientific\|AEchem Scientific Corp., USA\|AHH Chemical co.,ltd\|AK Scientific, I…	Chemical Vendors\|Curation Efforts\|Governmental Organizations\|Journal Publishers\|Legacy Depositors\|NIH Initiatives\|Research and Development\|Subscription Services	nan
49	3-Methyl-2-oxobutanoic acid	3-Methyl-2-oxobutanoic acid\|759-05-7\|3-methyl-2-oxo-butanoic acid\|2-Ketoisovaleric acid\|alpha-Ketoisovalerate\|3-Methyl-2-oxobutyric acid\|alpha-Ketoisovaleric acid\|alpha-ketovaline\|2-oxoisovalerate\|2-Oxoisovaleric acid\|Butanoic acid, 3-methyl-2-oxo-\|Dimethylpyruvic acid\|2-ketovaline\|2-keto-3-methylbu…	116.11	C5H8O3	54.4	115	0.7	8	1	3	2	InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)	CC(C)C(=O)C(=O)O	QHKABHOOEWYVLI-UHFFFAOYSA-N	3-methyl-2-oxobutanoic acid	116.047	116.047	1			740	5344	1639	nan	Biological Test Results\|Interactions and Pathways\|Chemical and Physical Properties\|Classification\|Drug and Medication Information\|Food Additives and Ingredients\|Literature\|Patents\|Pharmacology and Biochemistry\|Safety and Hazards\|Toxicity\|Use and Manufacturing\|Associated Disorders and Diseases\|Spectr…	15	144506\|144507\|681123\|681140\|681605	20040916	001Chemical\|10X CHEM\|3B Scientific (Wuhan) Corp\|3WAY PHARM INC\|4C Pharma Scientific Inc\|A&J Pharmtech CO., LTD.\|A2B Chem\|AA BLOCKS\|AAA Chemistry\|Aaron Chemicals LLC\|AbaChemScene\|abcr GmbH\|ABI Chem\|Acadechem\|Accela ChemBio Inc.\|Achemica\|Achemtek\|Acmec Biochemical\|ACT Chemical\|Activate Scientific\|AEch…	Chemical Vendors\|Curation Efforts\|Governmental Organizations\|Journal Publishers\|Legacy Depositors\|NIH Initiatives\|Research and Development\|Subscription Services	nan
66	2,5-Dichlorophenol	2,5-dichlorophenol\|583-78-8\|Phenol, 2,5-dichloro-\|2,5-DCP\|3,6-dichlorophenol\|2,5-dichloro-phenol\|CCRIS 5903\|HSDB 4287\|UNII-3B11G9AKBA\|NSC 6296\|EINECS 209-520-4\|3B11G9AKBA\|BRN 1907692\|DTXSID7025003\|CHEBI:27929\|NSC-6296\|MFCD00002174\|DICHLOROPHENOL, 2,5-\|DTXCID705003\|EC 209-520-4\|2,5-DICHLOROPHENOL [HS…	163	C6H4Cl2O	20.2	97.1	3.1	9	1	1		InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H	C1=CC(=C(C=C1Cl)O)Cl	RANCECPPZPIPNO-UHFFFAOYSA-N	2,5-dichlorophenol	161.964	161.964	1			442	2843	1021	nan	Biological Test Results\|Interactions and Pathways\|Chemical and Physical Properties\|Classification\|Drug and Medication Information\|Identification\|Literature\|Patents\|Pharmacology and Biochemistry\|Safety and Hazards\|Toxicity\|Use and Manufacturing\|Associated Disorders and Diseases\|Spectral Information\|T…	17	155\|157\|161\|165\|167\|175\|248\|421\|426\|427\|433\|434\|435\|445\|530\|540\|541\|542\|543\|544\|545\|546\|584\|585\|595\|596\|603\|605\|654\|655\|656\|657\|658\|659\|660\|661\|662\|663\|664\|665\|666\|667\|875\|880\|881\|884\|885\|886\|887\|889\|892\|893\|894\|900\|902\|912\|921\|923\|924\|925\|926\|938\|946\|947\|948\|955\|960\|961\|962\|963\|964\|965\|966\|967\|968\|…	20040916	001Chemical\|10X CHEM\|1st Scientific\|3B Scientific (Wuhan) Corp\|A&J Pharmtech CO., LTD.\|A2B Chem\|AA BLOCKS\|AAA Chemistry\|AbaChemScene\|abcr GmbH\|ABI Chem\|AbovChem LLC\|Acadechem\|Achemica\|Achemo Scientific Limited\|Achemtek\|AHH Chemical co.,ltd\|AK Scientific, Inc. (AKSCI)\|AKos Consulting & Solutions\|Alad…	Chemical Vendors\|Curation Efforts\|Governmental Organizations\|Journal Publishers\|Legacy Depositors\|NIH Initiatives\|Research and Development\|Subscription Services	nan


CREATE TABLE pubchem_compound_cache (
  "n__cid" BIGINT,
  "cmpdname" VARCHAR,
  "cmpdsynonym" VARCHAR,
  "mw" DOUBLE,
  "mf" VARCHAR,
  "polararea" DOUBLE,
  "complexity" DOUBLE,
  "xlogp" DOUBLE,
  "heavycnt" BIGINT,
  "hbonddonor" BIGINT,
  "hbondacc" BIGINT,
  "rotbonds" BIGINT,
  "inchi" VARCHAR,
  "smiles" VARCHAR,
  "inchikey" VARCHAR,
  "iupacname" VARCHAR,
  "exactmass" DOUBLE,
  "monoisotopicmass" DOUBLE,
  "charge" BIGINT,
  "covalentunitcnt" BIGINT,
  "isotopeatomcnt" BIGINT,
  "totalatomstereocnt" BIGINT,
  "definedatomstereocnt" BIGINT,
  "undefinedatomstereocnt" BIGINT,
  "totalbondstereocnt" BIGINT,
  "definedbondstereocnt" BIGINT,
  "undefinedbondstereocnt" BIGINT,
  "pclidcnt" BIGINT,
  "gpidcnt" BIGINT,
  "gpfamilycnt" BIGINT,
  "meshheadings" VARCHAR,
  "annothits" VARCHAR,
  "annothitcnt" BIGINT,
  "aids" VARCHAR,
  "cidcdate" BIGINT,
  "sidsrcname" VARCHAR,
  "depcatg" VARCHAR,
  "annotation" VARCHAR
);