data/bio_compounds.csv

id,compound_class_id,preferred_name,iupac_name,inchi,inchi_key,smiles,cas_number,molecular_formula,monoisotopic_mass_da,logp,is_secondary_metabolite,created_at,updated_at,created_by_user_id,updated_by_user_id,is_deleted,row_version
1,2,alpha-Amanitin,,,,,23109-05-9,C39H54N10O14S,918.3592,,1,2026-05-06 09:03:33,2026-05-06 09:03:33,,,0,1
2,2,beta-Amanitin,,,,,21150-22-1,C39H53N9O15S,919.3432,,1,2026-05-06 09:03:33,2026-05-06 09:03:33,,,0,1
3,2,Phalloidin,,,,,17466-45-4,C35H48N8O11S,788.3163,,1,2026-05-06 09:03:33,2026-05-06 09:03:33,,,0,1
4,1,Muscarine,,,,,300-54-9,C9H20NO2,174.1494,,1,2026-05-06 09:03:33,2026-05-06 09:03:33,,,0,1
5,1,Ibotenic acid,,,,,2552-55-8,C5H6N2O4,158.0327,,1,2026-05-06 09:03:33,2026-05-06 09:03:33,,,0,1
6,1,Psilocybin,,,,,520-52-5,C12H17N2O4P,284.0926,,1,2026-05-06 09:03:33,2026-05-06 09:03:33,,,0,1
7,4,Ergosterol,,,,,57-87-4,C28H44O,396.3392,,0,2026-05-06 09:03:33,2026-05-06 09:03:33,,,0,1
8,30,Synthetic preferred_name 0,Synthetic iupac_name 0,Synthetic inchi 0,Synthetic inchi_key 0,Synthetic smiles 0,Synthetic cas_number 0,Synthetic molecular_formula 0,82.25450223626181,14.23344761116972,0,2006-09-25,2018-05-19,1,1,1,690
9,302,Synthetic preferred_name 1,Synthetic iupac_name 1,Synthetic inchi 1,Synthetic inchi_key 1,Synthetic smiles 1,Synthetic cas_number 1,Synthetic molecular_formula 1,73.70224151609843,10.129869004573308,1,2022-07-14,2024-09-10,1,1,1,74
10,262,Synthetic preferred_name 2,Synthetic iupac_name 2,Synthetic inchi 2,Synthetic inchi_key 2,Synthetic smiles 2,Synthetic cas_number 2,Synthetic molecular_formula 2,4.267865656749953,73.64698704107204,0,2005-04-21,2007-04-21,1,1,1,91
11,44,Synthetic preferred_name 3,Synthetic iupac_name 3,Synthetic inchi 3,Synthetic inchi_key 3,Synthetic smiles 3,Synthetic cas_number 3,Synthetic molecular_formula 3,26.980573427768242,35.15437028960508,1,2020-11-02,2024-03-16,1,1,0,738
12,612,Synthetic preferred_name 4,Synthetic iupac_name 4,Synthetic inchi 4,Synthetic inchi_key 4,Synthetic smiles 4,Synthetic cas_number 4,Synthetic molecular_formula 4,47.8230983828109,70.4216865602062,1,2016-09-21,2021-11-06,1,1,0,331
13,725,Synthetic preferred_name 5,Synthetic iupac_name 5,Synthetic inchi 5,Synthetic inchi_key 5,Synthetic smiles 5,Synthetic cas_number 5,Synthetic molecular_formula 5,89.32190739532018,75.17368507592367,1,2009-03-08,2017-12-18,1,1,0,902
14,445,Synthetic preferred_name 6,Synthetic iupac_name 6,Synthetic inchi 6,Synthetic inchi_key 6,Synthetic smiles 6,Synthetic cas_number 6,Synthetic molecular_formula 6,79.34564937069405,57.548773766442906,1,2009-05-02,2011-07-02,1,1,1,222
15,618,Synthetic preferred_name 7,Synthetic iupac_name 7,Synthetic inchi 7,Synthetic inchi_key 7,Synthetic smiles 7,Synthetic cas_number 7,Synthetic molecular_formula 7,45.03170326101956,61.09486864219406,0,2009-03-26,2023-08-09,1,1,0,970
16,856,Synthetic preferred_name 8,Synthetic iupac_name 8,Synthetic inchi 8,Synthetic inchi_key 8,Synthetic smiles 8,Synthetic cas_number 8,Synthetic molecular_formula 8,49.65648416819709,27.946395987233842,1,2020-03-22,2020-02-18,1,1,0,579
17,614,Synthetic preferred_name 9,Synthetic iupac_name 9,Synthetic inchi 9,Synthetic inchi_key 9,Synthetic smiles 9,Synthetic cas_number 9,Synthetic molecular_formula 9,93.41573681825024,56.37882860750752,0,2004-05-14,2000-04-15,1,1,1,152
18,54,Synthetic preferred_name 10,Synthetic iupac_name 10,Synthetic inchi 10,Synthetic inchi_key 10,Synthetic smiles 10,Synthetic cas_number 10,Synthetic molecular_formula 10,62.332074078251864,50.61133878897748,1,2007-09-11,2022-05-22,1,1,1,446
19,979,Synthetic preferred_name 11,Synthetic iupac_name 11,Synthetic inchi 11,Synthetic inchi_key 11,Synthetic smiles 11,Synthetic cas_number 11,Synthetic molecular_formula 11,1.7207191583038,82.2264257827089,0,2002-09-12,2006-03-27,1,1,0,597
20,429,Synthetic preferred_name 12,Synthetic iupac_name 12,Synthetic inchi 12,Synthetic inchi_key 12,Synthetic smiles 12,Synthetic cas_number 12,Synthetic molecular_formula 12,1.5390366272474045,66.28179943264816,0,2009-07-25,2020-03-27,1,1,1,858
21,993,Synthetic preferred_name 13,Synthetic iupac_name 13,Synthetic inchi 13,Synthetic inchi_key 13,Synthetic smiles 13,Synthetic cas_number 13,Synthetic molecular_formula 13,54.395887932063005,47.84129196801891,1,2015-05-18,2017-02-15,1,1,0,418
22,674,Synthetic preferred_name 14,Synthetic iupac_name 14,Synthetic inchi 14,Synthetic inchi_key 14,Synthetic smiles 14,Synthetic cas_number 14,Synthetic molecular_formula 14,91.80214512307461,58.63847798368357,1,2004-05-18,2006-12-21,1,1,0,68
23,543,Synthetic preferred_name 15,Synthetic iupac_name 15,Synthetic inchi 15,Synthetic inchi_key 15,Synthetic smiles 15,Synthetic cas_number 15,Synthetic molecular_formula 15,52.90054235669174,75.79789420331869,0,2018-12-13,2020-11-21,1,1,1,612
24,758,Synthetic preferred_name 16,Synthetic iupac_name 16,Synthetic inchi 16,Synthetic inchi_key 16,Synthetic smiles 16,Synthetic cas_number 16,Synthetic molecular_formula 16,54.54299632385775,48.945632827130645,1,2024-08-09,2007-11-26,1,1,0,801
25,12,Synthetic preferred_name 17,Synthetic iupac_name 17,Synthetic inchi 17,Synthetic inchi_key 17,Synthetic smiles 17,Synthetic cas_number 17,Synthetic molecular_formula 17,2.351119177081031,26.20331096863384,0,2001-07-26,2019-03-15,1,1,0,256
26,350,Synthetic preferred_name 18,Synthetic iupac_name 18,Synthetic inchi 18,Synthetic inchi_key 18,Synthetic smiles 18,Synthetic cas_number 18,Synthetic molecular_formula 18,20.444570844779932,27.379280569756187,0,2015-03-16,2021-10-12,1,1,1,590
27,750,Synthetic preferred_name 19,Synthetic iupac_name 19,Synthetic inchi 19,Synthetic inchi_key 19,Synthetic smiles 19,Synthetic cas_number 19,Synthetic molecular_formula 19,82.33490524214905,23.422855292265265,1,2003-09-10,2016-10-15,1,1,0,14
28,312,Synthetic preferred_name 20,Synthetic iupac_name 20,Synthetic inchi 20,Synthetic inchi_key 20,Synthetic smiles 20,Synthetic cas_number 20,Synthetic molecular_formula 20,24.90313248201462,74.4361795785526,0,2002-11-09,2011-12-17,1,1,0,199
29,211,Synthetic preferred_name 21,Synthetic iupac_name 21,Synthetic inchi 21,Synthetic inchi_key 21,Synthetic smiles 21,Synthetic cas_number 21,Synthetic molecular_formula 21,57.022482856494115,45.16461660829758,1,2006-05-25,2009-04-17,1,1,0,162
30,62,Synthetic preferred_name 22,Synthetic iupac_name 22,Synthetic inchi 22,Synthetic inchi_key 22,Synthetic smiles 22,Synthetic cas_number 22,Synthetic molecular_formula 22,23.458928612049434,25.46630663407232,1,2001-09-27,2021-10-12,1,1,0,190
31,567,Synthetic preferred_name 23,Synthetic iupac_name 23,Synthetic inchi 23,Synthetic inchi_key 23,Synthetic smiles 23,Synthetic cas_number 23,Synthetic molecular_formula 23,98.60346507899561,68.11969110112838,0,2014-01-11,2019-04-12,1,1,1,412
32,237,Synthetic preferred_name 24,Synthetic iupac_name 24,Synthetic inchi 24,Synthetic inchi_key 24,Synthetic smiles 24,Synthetic cas_number 24,Synthetic molecular_formula 24,18.07846976545543,54.61751920728631,0,2023-08-28,2015-05-17,1,1,0,231
33,455,Synthetic preferred_name 25,Synthetic iupac_name 25,Synthetic inchi 25,Synthetic inchi_key 25,Synthetic smiles 25,Synthetic cas_number 25,Synthetic molecular_formula 25,97.45327125053186,30.09793247089557,1,2012-12-18,2006-07-10,1,1,1,515
34,588,Synthetic preferred_name 26,Synthetic iupac_name 26,Synthetic inchi 26,Synthetic inchi_key 26,Synthetic smiles 26,Synthetic cas_number 26,Synthetic molecular_formula 26,94.0798888930071,10.776442823635868,1,2016-07-22,2007-02-21,1,1,0,645
35,735,Synthetic preferred_name 27,Synthetic iupac_name 27,Synthetic inchi 27,Synthetic inchi_key 27,Synthetic smiles 27,Synthetic cas_number 27,Synthetic molecular_formula 27,71.68422357550213,68.76212633986455,1,2013-09-14,2022-08-28,1,1,0,145
36,358,Synthetic preferred_name 28,Synthetic iupac_name 28,Synthetic inchi 28,Synthetic inchi_key 28,Synthetic smiles 28,Synthetic cas_number 28,Synthetic molecular_formula 28,83.84501756630361,19.295539566729527,1,2018-08-17,2010-05-21,1,1,0,459
37,366,Synthetic preferred_name 29,Synthetic iupac_name 29,Synthetic inchi 29,Synthetic inchi_key 29,Synthetic smiles 29,Synthetic cas_number 29,Synthetic molecular_formula 29,13.34920034959615,2.9547304467311464,0,2020-11-15,2010-03-04,1,1,1,922
38,312,Synthetic preferred_name 30,Synthetic iupac_name 30,Synthetic inchi 30,Synthetic inchi_key 30,Synthetic smiles 30,Synthetic cas_number 30,Synthetic molecular_formula 30,38.79073621392567,62.244062270269495,0,2018-05-24,2014-03-27,1,1,0,674
39,522,Synthetic preferred_name 31,Synthetic iupac_name 31,Synthetic inchi 31,Synthetic inchi_key 31,Synthetic smiles 31,Synthetic cas_number 31,Synthetic molecular_formula 31,33.38458273519668,89.6274428137773,0,2010-08-02,2023-07-10,1,1,0,343
40,740,Synthetic preferred_name 32,Synthetic iupac_name 32,Synthetic inchi 32,Synthetic inchi_key 32,Synthetic smiles 32,Synthetic cas_number 32,Synthetic molecular_formula 32,74.47702885105873,70.62085539820758,1,2019-09-21,2006-02-22,1,1,1,522
41,459,Synthetic preferred_name 33,Synthetic iupac_name 33,Synthetic inchi 33,Synthetic inchi_key 33,Synthetic smiles 33,Synthetic cas_number 33,Synthetic molecular_formula 33,35.593378336709485,69.35977798748799,0,2009-04-11,2008-10-14,1,1,0,575
42,314,Synthetic preferred_name 34,Synthetic iupac_name 34,Synthetic inchi 34,Synthetic inchi_key 34,Synthetic smiles 34,Synthetic cas_number 34,Synthetic molecular_formula 34,63.301928577194175,5.248028371714349,1,2013-04-02,2005-10-23,1,1,1,970
43,433,Synthetic preferred_name 35,Synthetic iupac_name 35,Synthetic inchi 35,Synthetic inchi_key 35,Synthetic smiles 35,Synthetic cas_number 35,Synthetic molecular_formula 35,59.94379883210063,73.3103438707346,1,2009-04-16,2009-11-08,1,1,0,324
44,16,Synthetic preferred_name 36,Synthetic iupac_name 36,Synthetic inchi 36,Synthetic inchi_key 36,Synthetic smiles 36,Synthetic cas_number 36,Synthetic molecular_formula 36,69.17052791465429,46.036158323381215,1,2008-10-11,2020-12-01,1,1,0,926
45,541,Synthetic preferred_name 37,Synthetic iupac_name 37,Synthetic inchi 37,Synthetic inchi_key 37,Synthetic smiles 37,Synthetic cas_number 37,Synthetic molecular_formula 37,83.55029513871705,87.59883688718496,0,2008-02-04,2001-02-22,1,1,1,118
46,78,Synthetic preferred_name 38,Synthetic iupac_name 38,Synthetic inchi 38,Synthetic inchi_key 38,Synthetic smiles 38,Synthetic cas_number 38,Synthetic molecular_formula 38,52.03747734045238,51.20231500501947,0,2018-10-19,2010-12-17,1,1,1,268
47,771,Synthetic preferred_name 39,Synthetic iupac_name 39,Synthetic inchi 39,Synthetic inchi_key 39,Synthetic smiles 39,Synthetic cas_number 39,Synthetic molecular_formula 39,22.65030897083181,0.7134243386645842,1,2021-06-15,2014-12-13,1,1,0,323
48,276,Synthetic preferred_name 40,Synthetic iupac_name 40,Synthetic inchi 40,Synthetic inchi_key 40,Synthetic smiles 40,Synthetic cas_number 40,Synthetic molecular_formula 40,45.94952479262929,75.36847746713327,0,2020-10-05,2008-01-04,1,1,1,91
49,378,Synthetic preferred_name 41,Synthetic iupac_name 41,Synthetic inchi 41,Synthetic inchi_key 41,Synthetic smiles 41,Synthetic cas_number 41,Synthetic molecular_formula 41,0.2291589994881213,24.68560836936076,0,2012-12-17,2004-10-21,1,1,0,524
50,546,Synthetic preferred_name 42,Synthetic iupac_name 42,Synthetic inchi 42,Synthetic inchi_key 42,Synthetic smiles 42,Synthetic cas_number 42,Synthetic molecular_formula 42,21.872648758070174,6.048661716645423,0,2005-04-07,2016-12-09,1,1,1,301