Mrv1902 03141920412D          

 28 31  0  0  0  0            999 V2000
    2.3024   -0.7062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0475    0.0783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2225    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -1.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -0.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 26  1  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06525

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(NC(=O)OC2=CC3=C(C=C2)N(C)[C@H]2ON(C)CC[C@@]32C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1

> <INCHI_KEY>
ZOBDWFRKFSPCRB-UNMCSNQZSA-N

> <FORMULA>
C22H27N3O3

> <MOLECULAR_WEIGHT>
381.476

> <EXACT_MASS>
381.205241741

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44977861994572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-[1,2]oxazino[6,5-b]indol-6-yl N-(2-ethylphenyl)carbamate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.821156600666668

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.904944336885809

> <JCHEM_PKA_STRONGEST_BASIC>
2.0561315400774745

> <JCHEM_POLAR_SURFACE_AREA>
54.040000000000006

> <JCHEM_REFRACTIVITY>
110.54960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 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>
DB06525

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ganstigmine

> <SYNONYMS>
Ganstigmine

> <SALTS>
Ganstigmine hydrochloride

$$$$