Mrv1902 03141920412D          

 28 30  0  0  0  0            999 V2000
   -5.1358    0.4528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318   -2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -1.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -0.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    0.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -0.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    1.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2839    0.8204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0135    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791    1.5835    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    5.1358    1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    2.4010    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4590    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 20 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
 14 28  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <DATABASE_ID>
DBSALT002858

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=CC=CC=C1NC(=O)OC1=CC=C2N[C@@H]3[C@@](C)(CC[N@@+]3(C)[O-])C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3.ClH/c1-4-14-7-5-6-8-17(14)23-20(25)27-15-9-10-18-16(13-15)21(2)11-12-24(3,26)19(21)22-18;/h5-10,13,19,22H,4,11-12H2,1-3H3,(H,23,25);1H/t19-,21-,24+;/m0./s1

> <INCHI_KEY>
CVDHRWXJJRBPFA-FKXUWVMKSA-N

> <FORMULA>
C21H26ClN3O3

> <MOLECULAR_WEIGHT>
403.91

> <EXACT_MASS>
403.1662694

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.926009274620235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,8aS)-5-{[(2-ethylphenyl)carbamoyl]oxy}-1,3a-dimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-1-ium-1-olate hydrochloride

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
3.448450658666667

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.65345350835037

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.904915909825938

> <JCHEM_PKA_STRONGEST_BASIC>
3.0818754680038047

> <JCHEM_POLAR_SURFACE_AREA>
73.42

> <JCHEM_REFRACTIVITY>
107.40749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002858

> <NAME>
Ganstigmine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06525

> <DRUG_NAME>
Ganstigmine

> <CAS_NUMBER>
412044-92-9

> <UNII>
19OP2S99RQ

$$$$