LigandBoxID:D05478

NAME:Pilocarpine nitrate;Pilagan
SMILES: CCC2C(OCC2Cc1cncn1C)=O

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D05478

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C11H16N2O2 208.261 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 2 0.6860 -9.5230
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.180103004E+01 0.161688998E-01 + 0.7932

Links to the same SMILES compounds

LIGANDBOX C07474 D00525 D02200 D08376
CHEMBL CHEMBL1200330 CHEMBL1213136 CHEMBL1474730 CHEMBL1622903 CHEMBL550
CHEMBL611494 CHEMBL91776
ZINC ZINC00075008 ZINC00075008 ZINC00119480 ZINC00119480 ZINC00119486
ZINC00119486 ZINC00119492 ZINC00119492
PUBCHEM 10022143 10285971 10337673 11601948 11661032
11687625 11716522 11725913 120104 16218531 16757719
16757720 185052 18529172 191806 194118 22183176
22856197 23615903 23616102 23616103 24207492 307956
307957 3392815 427105 43834362 44230131 46174106
46782754 46782755 4819 52915783 52915784 52915785
52915786 52915787 52915788 52915789 52915790 52915791
52915792 52915793 52915794 52915795 52915796 52915797
52915798 52915799 52915800 52915801 52915802 52915803
52915804 52915805 52915806 52915807 52915808 52915809
52915810 52915811 52915812 52915813 52915814 52915815
52915894 52915895 52915896 52915897 52915898 52915899
52915900 52915901 52915902 52915903 52915904 52915905
52915906 52915907 52915908 52915909 52915910 52915911
52915912 52915913 52915914 52915915 52915916 52915917
52915918 52915919 52915920 52915921 52915922 52915923
52915924 52915925 52915926 52915927 52915928 52915929
52915930 52915931 52915932 52915933 52915934 52915935
52915936 52915937 52915938 52915939 52915940 52916013
52916014 52916015 52916016 52916017 52916018 52916019
52916020 53463527 58225278 58225281 58225282 58225285
58225287 58225288 58225300 58225301 58225304 58225306
58225308 58225319 58225320 58225321 58225322 58225323
58225326 58225327 58225329 58225330 58225337 58225339
58225340 58225341 58225348 58225351 58225355 58225359
58225361 58225362 58225368 58225370 58225373 58225376
58225379 58225381 58225382 58225383 58225391 58225392
58225393 58225402 58225403 58225405 58225407 58225412
58225417 58225420 58225426 58225428 58225429 58225430
58225431 58225434 58225436 58225437 5909 5910
6332407 657349 657364 719334 83930 83931
91468 94315 9869840

PDB compound with the same structure: 9PL(PDBeChem Chem.Comp)

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