Psychedelic Drug Database

Psychotropic and psychedelics drugs database with molecular descriptors

@kaggle.thedevastator_psychedelic_drug_database

Table List

1 table(232.01 KB)

Analisis Estadisticos De Drogas

@kaggle.thedevastator_psychedelic_drug_database.analisis_estadisticos_de_drogas

232.01 KB
635 rows
119 columns
Only the first 100 columns are shown

index Index	molecule_rdkit_mol Molecule (RDKit Mol)	slogp SlogP	smr SMR	labuteasa LabuteASA	tpsa TPSA	amw AMW	exactmw ExactMW	numlipinskihba NumLipinskiHBA	numlipinskihbd NumLipinskiHBD	numrotatablebonds NumRotatableBonds	numhbd NumHBD	numhba NumHBA	numamidebonds NumAmideBonds	numheteroatoms NumHeteroAtoms	numheavyatoms NumHeavyAtoms	numatoms NumAtoms	numrings NumRings	numaromaticrings NumAromaticRings	numsaturatedrings NumSaturatedRings	numaliphaticrings NumAliphaticRings	numsaturatedheterocycles NumSaturatedHeterocycles	numaliphaticheterocycles NumAliphaticHeterocycles	numaromaticcarbocycles NumAromaticCarbocycles	numsaturatedcarbocycles NumSaturatedCarbocycles	numaliphaticcarbocycles NumAliphaticCarbocycles	fractioncsp3 FractionCSP3	chi0v Chi0v	chi1v Chi1v	chi2v Chi2v	chi3v Chi3v	chi4v Chi4v	chi1n Chi1n	chi2n Chi2n	chi3n Chi3n	chi4n Chi4n	hallkieralpha HallKierAlpha	kappa1 Kappa1	kappa2 Kappa2	kappa3 Kappa3	slogp_vsa1 Slogp VSA1	slogp_vsa2 Slogp VSA2	slogp_vsa3 Slogp VSA3	slogp_vsa4 Slogp VSA4	slogp_vsa5 Slogp VSA5	slogp_vsa6 Slogp VSA6	slogp_vsa10 Slogp VSA10	slogp_vsa11 Slogp VSA11	slogp_vsa12 Slogp VSA12	smr_vsa1 Smr VSA1	smr_vsa3 Smr VSA3	smr_vsa4 Smr VSA4	smr_vsa5 Smr VSA5	smr_vsa6 Smr VSA6	smr_vsa7 Smr VSA7	smr_vsa9 Smr VSA9	smr_vsa10 Smr VSA10	peoe_vsa1 Peoe VSA1	peoe_vsa2 Peoe VSA2	peoe_vsa3 Peoe VSA3	peoe_vsa5 Peoe VSA5	peoe_vsa6 Peoe VSA6	peoe_vsa7 Peoe VSA7	peoe_vsa8 Peoe VSA8	peoe_vsa9 Peoe VSA9	peoe_vsa10 Peoe VSA10	peoe_vsa11 Peoe VSA11	peoe_vsa12 Peoe VSA12	peoe_vsa14 Peoe VSA14	mqn1 MQN1	mqn3 MQN3	mqn8 MQN8	mqn9 MQN9	mqn10 MQN10	mqn11 MQN11	mqn12 MQN12	mqn13 MQN13	mqn14 MQN14	mqn16 MQN16	mqn17 MQN17	mqn19 MQN19	mqn20 MQN20	mqn21 MQN21	mqn22 MQN22	mqn23 MQN23
	CCN1CC2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@@H](C[C@H]23)C1(O)C[C@H](OC)[C@H]2C[C@@H]4C1(O)[C@H]2OC	2.2216	151.6958	246.5603	126.79	584.71	584.309766	10	3	7	3	9	1	10	42	86	7	1	6	6	1	1	1	5	5	0.75	25.169081	15.440224	13.683122	12.636322	11.604974	15.440224	13.683122	12.636322	11.604974	-2.08	28.676916	9.458689	3.208718	5.316789	102.565247	23.741989	29.086615	56.309571	24.265468	5.687386			38.749581	4.89991	29.086615	87.108475	39.735694	29.82892		17.563871	34.477295	9.694447	4.794537		19.056471	44.360777	76.347163	29.562737	16.803152		5.90718	5.969305	32		1	1	8		42	16	2	27	3	7	18	10	3	3
1	CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC	2.2216	151.6958	246.5603	126.79	584.71	584.309766	10	3	7	3	9	1	10	42	86	7	1	6	6	1	1	1	5	5	0.75	25.169081	15.440224	13.683122	12.636322	11.604974	15.440224	13.683122	12.636322	11.604974	-2.08	28.676916	9.458689	3.208718	5.316789	102.565247	23.741989	29.086615	56.309571	24.265468	5.687386			38.749581	4.89991	29.086615	87.108475	39.735694	29.82892		17.563871	34.477295	9.694447	4.794537		19.056471	44.360777	76.347163	29.562737	16.803152		5.90718	5.969305	32		1	1	8		42	16	2	27	3	7	18	10	3	3
2	O=C(CCN1CC[C@@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2.O=C(CCN1CC[C@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2	7.0402	193.239	294.451043	77.54	674.838	674.335587	8		10		8		8	50	96	8	4	2	4	2	4	4			0.380952	28.635717	17.991697	13.457009	10.125191	7.307655	17.991697	13.457009	10.125191	7.307655	-4.66	33.819031	16.364672	8.547524	18.947452	87.062376			69.361979	97.061873		22.998047		28.536526	9.799819		37.519099	65.696066	119.315679	22.998047	11.56649	28.747271	9.589074			60.663671	85.292074	50.147572		26.427528	34.564537			42			2	2	4	50	10	2	32	12	10	14	8
3	Cl.O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21	4.9211	108.1065	161.790799	49.33	373.924	373.180857	3	2	8	2	2		4	26	54	3	2		1			2		1	0.409091	15.933213	9.36267	6.842716	5.061754	3.744935	9.36267	6.842716	5.061754	3.744935	-1.84	20.471646	10.34306	5.326454	5.316789	17.620589	17.63618		60.399755	48.530937			12.407033	9.901065	5.316789		50.987592	6.544756	70.784743		18.376338	10.423316	4.794537		12.407033	61.37258	54.481849	6.420822	6.041841				5.969305	22	1	1		2		26	9	1	11	6	8	5	3	2	2
4	CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)[C@]34C1[C@H](CC23)[C@@]1(O)CC(OC)[C@H]2CC4C1(O)[C@H]2OC	2.2216	151.6958	246.5603	126.79	584.71	584.309766	10	3	7	3	9	1	10	42	86	7	1	6	6	1	1	1	5	5	0.75	25.169081	15.440224	13.683122	12.636322	11.604974	15.440224	13.683122	12.636322	11.604974	-2.08	28.676916	9.458689	3.208718	5.316789	102.565247	23.741989	29.086615	56.309571	24.265468	5.687386			38.749581	4.89991	29.086615	87.108475	39.735694	29.82892		17.563871	34.477295	9.694447	4.794537		19.056471	44.360777	76.347163	29.562737	16.803152		5.90718	5.969305	32		1	1	8		42	16	2	27	3	7	18	10	3	3
5	CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](CC23)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)[C@H]2OC	2.2216	151.6958	246.5603	126.79	584.71	584.309766	10	3	7	3	9	1	10	42	86	7	1	6	6	1	1	1	5	5	0.75	25.169081	15.440224	13.683122	12.636322	11.604974	15.440224	13.683122	12.636322	11.604974	-2.08	28.676916	9.458689	3.208718	5.316789	102.565247	23.741989	29.086615	56.309571	24.265468	5.687386			38.749581	4.89991	29.086615	87.108475	39.735694	29.82892		17.563871	34.477295	9.694447	4.794537		19.056471	44.360777	76.347163	29.562737	16.803152		5.90718	5.969305	32		1	1	8		42	16	2	27	3	7	18	10	3	3
6	C[C@H](N)C(=O)c1ccccc1.Cl	1.6383	51.6699	78.180736	43.09	185.654	185.060742	2	2	2	1	2		3	12	24	1	1					1			0.222222	7.674445	3.564166	2.518951	1.47187	0.865311	3.564166	2.518951	1.47187	0.865311	-0.86	11.14	4.906136	2.642064	5.733667	11.825086			17.281726	30.331835			12.407033	4.794537		5.733667	12.965578		35.895287		18.190278	5.733667	4.794537		12.407033	30.331835	6.923737	5.563451	6.041841		5.783245			9	1	1		1		12	4	1	3	3	2	3	2	2	1
7	CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1C(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC	2.2216	151.6958	246.5603	126.79	584.71	584.309766	10	3	7	3	9	1	10	42	86	7	1	6	6	1	1	1	5	5	0.75	25.169081	15.440224	13.683122	12.636322	11.604974	15.440224	13.683122	12.636322	11.604974	-2.08	28.676916	9.458689	3.208718	5.316789	102.565247	23.741989	29.086615	56.309571	24.265468	5.687386			38.749581	4.89991	29.086615	87.108475	39.735694	29.82892		17.563871	34.477295	9.694447	4.794537		19.056471	44.360777	76.347163	29.562737	16.803152		5.90718	5.969305	32		1	1	8		42	16	2	27	3	7	18	10	3	3
8	CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)CC(OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC	2.2216	151.6958	246.5603	126.79	584.71	584.309766	10	3	7	3	9	1	10	42	86	7	1	6	6	1	1	1	5	5	0.75	25.169081	15.440224	13.683122	12.636322	11.604974	15.440224	13.683122	12.636322	11.604974	-2.08	28.676916	9.458689	3.208718	5.316789	102.565247	23.741989	29.086615	56.309571	24.265468	5.687386			38.749581	4.89991	29.086615	87.108475	39.735694	29.82892		17.563871	34.477295	9.694447	4.794537		19.056471	44.360777	76.347163	29.562737	16.803152		5.90718	5.969305	32		1	1	8		42	16	2	27	3	7	18	10	3	3
9	NCC1CC(=O)N(Cc2ccccc2)C1.NCC1CC(=O)N(Cc2ccccc2)C1.O=C(O)/C=C/C(=O)O	1.6994	142.4524	222.071973	167.26	524.618	524.263485	10	6	8	4	6	2	10	38	74	4	2	2	2	2	2	2			0.357143	21.316306	12.388086	9.141232	6.056847	4.079562	12.388086	9.141232	6.056847	4.079562	-4.02	30.205433	15.954002	10.934965	11.467335	69.94487	32.267662	11.835812	23.968546	72.815711				29.391204	9.799819	23.303147	25.931156	26.179026	83.942614		23.75297	31.480209	9.589074	9.589074		60.663671	36.052228	51.172709				11.814359	11.938611	28		2	2	6		38	12	5	16	6	8	16	10	6	4


CREATE TABLE analisis_estadisticos_de_drogas (
  "index" BIGINT,
  "molecule_rdkit_mol" VARCHAR,
  "slogp" DOUBLE,
  "smr" DOUBLE,
  "labuteasa" DOUBLE,
  "tpsa" DOUBLE,
  "amw" DOUBLE,
  "exactmw" DOUBLE,
  "numlipinskihba" BIGINT,
  "numlipinskihbd" BIGINT,
  "numrotatablebonds" BIGINT,
  "numhbd" BIGINT,
  "numhba" BIGINT,
  "numamidebonds" BIGINT,
  "numheteroatoms" BIGINT,
  "numheavyatoms" BIGINT,
  "numatoms" BIGINT,
  "numrings" BIGINT,
  "numaromaticrings" BIGINT,
  "numsaturatedrings" BIGINT,
  "numaliphaticrings" BIGINT,
  "numaromaticheterocycles" BIGINT,
  "numsaturatedheterocycles" BIGINT,
  "numaliphaticheterocycles" BIGINT,
  "numaromaticcarbocycles" BIGINT,
  "numsaturatedcarbocycles" BIGINT,
  "numaliphaticcarbocycles" BIGINT,
  "fractioncsp3" DOUBLE,
  "chi0v" DOUBLE,
  "chi1v" DOUBLE,
  "chi2v" DOUBLE,
  "chi3v" DOUBLE,
  "chi4v" DOUBLE,
  "chi1n" DOUBLE,
  "chi2n" DOUBLE,
  "chi3n" DOUBLE,
  "chi4n" DOUBLE,
  "hallkieralpha" DOUBLE,
  "kappa1" DOUBLE,
  "kappa2" DOUBLE,
  "kappa3" DOUBLE,
  "slogp_vsa1" DOUBLE,
  "slogp_vsa2" DOUBLE,
  "slogp_vsa3" DOUBLE,
  "slogp_vsa4" DOUBLE,
  "slogp_vsa5" DOUBLE,
  "slogp_vsa6" DOUBLE,
  "slogp_vsa7" DOUBLE,
  "slogp_vsa8" DOUBLE,
  "slogp_vsa9" BIGINT,
  "slogp_vsa10" DOUBLE,
  "slogp_vsa11" DOUBLE,
  "slogp_vsa12" DOUBLE,
  "smr_vsa1" DOUBLE,
  "smr_vsa2" DOUBLE,
  "smr_vsa3" DOUBLE,
  "smr_vsa4" DOUBLE,
  "smr_vsa5" DOUBLE,
  "smr_vsa6" DOUBLE,
  "smr_vsa7" DOUBLE,
  "smr_vsa8" BIGINT,
  "smr_vsa9" DOUBLE,
  "smr_vsa10" DOUBLE,
  "peoe_vsa1" DOUBLE,
  "peoe_vsa2" DOUBLE,
  "peoe_vsa3" DOUBLE,
  "peoe_vsa4" DOUBLE,
  "peoe_vsa5" DOUBLE,
  "peoe_vsa6" DOUBLE,
  "peoe_vsa7" DOUBLE,
  "peoe_vsa8" DOUBLE,
  "peoe_vsa9" DOUBLE,
  "peoe_vsa10" DOUBLE,
  "peoe_vsa11" DOUBLE,
  "peoe_vsa12" DOUBLE,
  "peoe_vsa13" DOUBLE,
  "peoe_vsa14" DOUBLE,
  "mqn1" BIGINT,
  "mqn2" BIGINT,
  "mqn3" BIGINT,
  "mqn4" BIGINT,
  "mqn5" BIGINT,
  "mqn6" BIGINT,
  "mqn7" BIGINT,
  "mqn8" BIGINT,
  "mqn9" BIGINT,
  "mqn10" BIGINT,
  "mqn11" BIGINT,
  "mqn12" BIGINT,
  "mqn13" BIGINT,
  "mqn14" BIGINT,
  "mqn15" BIGINT,
  "mqn16" BIGINT,
  "mqn17" BIGINT,
  "mqn18" BIGINT,
  "mqn19" BIGINT,
  "mqn20" BIGINT,
  "mqn21" BIGINT,
  "mqn22" BIGINT,
  "mqn23" BIGINT
);