981
  Mrv0541 02231215092D          

 21 23  0  0  1  0            999 V2000
    3.5651    0.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863   -0.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    0.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566   -0.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1240   -0.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7121   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322   -1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586    0.1871    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 21  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
M  END
> <DATABASE_ID>
CHEM003968

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1

> <INCHI_KEY>
PIJVFDBKTWXHHD-HIFRSBDPSA-N

> <FORMULA>
C15H21N3O2

> <MOLECULAR_WEIGHT>
275.3461

> <EXACT_MASS>
275.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.618093581107985

> <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-methylcarbamate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.2325330733333337

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772488335318307

> <JCHEM_PKA_STRONGEST_BASIC>
6.585999039777742

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
78.39679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
physostigmine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Physostigmine

> <CAS>
57-47-6

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

$$$$