Mrv1572004191601072D          

 31 33  0  0  1  0            999 V2000
   -0.8950   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    0.6204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3944   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9584   -1.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    0.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    1.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5909   -1.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  1  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
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 17  8  1  0  0  0  0
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 19 14  1  0  0  0  0
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 23 21  1  0  0  0  0
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 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
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 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
 13 31  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM003970

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC=CC=C1O.[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(O)=NC)=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1

> <INCHI_KEY>
HZOTZTANVBDFOF-PBCQUBLHSA-N

> <FORMULA>
C22H27N3O5

> <MOLECULAR_WEIGHT>
413.474

> <EXACT_MASS>
413.195070981

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
30.17424484322789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl]oxy}-N-methylmethanimidic acid; 2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.6005967651294222

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.115872677507649

> <JCHEM_PKA_STRONGEST_BASIC>
6.664280075271615

> <JCHEM_POLAR_SURFACE_AREA>
48.3

> <JCHEM_REFRACTIVITY>
78.91850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
physostigmine; salicylic

> <JCHEM_VEBER_RULE>
0

> <NAME>
Physostigmine, salicylate (1:1)

> <CAS>
57-64-7

$$$$