Mrv0541 02231218002D          

 26 29  0  0  1  0            999 V2000
    4.9258   -0.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233    0.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469   -1.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    0.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -0.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172   -1.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4847   -0.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0727   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8928   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7146    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191   -0.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  6  0  0  0
  7 26  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04892

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC3=CC=CC=C3)=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1

> <INCHI_KEY>
PBHFNBQPZCRWQP-QUCCMNQESA-N

> <FORMULA>
C20H23N3O2

> <MOLECULAR_WEIGHT>
337.4155

> <EXACT_MASS>
337.179026995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2766161197059918

> <JCHEM_AVERAGE_POLARIZABILITY>
37.086799831879986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-phenylcarbamate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.250101519

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.859102064672115

> <JCHEM_PKA_STRONGEST_BASIC>
6.582511444360413

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
99.95520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04892

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Phenserine

> <SYNONYMS>
(-)-eseroline phenylcarbamate; (-)-phenserine

$$$$