192706
  -OEChem-10051720443D

 48 51  0     1  0  0  0  0  0999 V2000
    1.3945    1.3058    0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -0.1620   -0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831   -1.4910   -0.7742 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9075    1.0320   -0.6018 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.5647    0.6357    0.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.5970    1.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3402   -0.2373    0.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9292   -2.0871    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.3064    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -2.5918    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    1.2199   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -0.2916    2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -1.6373   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    0.3162    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    1.7036   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    2.1691   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    1.2676    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    2.1886   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    0.5132    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    0.0132    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457    0.2655    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -0.8368   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -0.3483    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -1.4506   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599   -1.2063   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -0.0505    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -2.6262    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -2.2458    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -3.5267   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818   -2.7599    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.5112    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    0.7644    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -0.8914    2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -2.5779   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9847   -0.8347   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040   -1.6312   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -0.3975    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    1.3466   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    2.7874   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    1.5236   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    2.8930   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    2.9299   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    1.2486    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    0.9322    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -1.0743   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   -0.1581    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -2.1189   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671   -1.6841   -1.0830 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
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  6  7  1  0  0  0  0
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  8 27  1  0  0  0  0
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 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04892

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PBHFNBQPZCRWQP-QUCCMNQESA-N/SDF?record_type=3d

> <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

$$$$