11249342
  -OEChem-05201911133D

 48 51  0     1  0  0  0  0  0999 V2000
    1.3946    1.3049   -0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -0.1632    0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -1.4904    0.7745 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9072    1.0323    0.6018 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5650    0.6352   -0.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.5972   -1.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3403   -0.2368   -0.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9297   -2.0872   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.3061   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -2.5914   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    1.2201    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -0.2925   -2.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -1.6360    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    0.3156   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    1.7043    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    2.1694    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    1.2670   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    2.1885    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    0.5127   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.0131   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    0.2651   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -0.8364    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -0.3482   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -1.4496    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -1.2055    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2773   -0.0495   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -2.2459   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -2.6267   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -2.7593   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -3.5262    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.5127   -3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -0.8923   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    0.7635   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869   -0.8333    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587   -2.5766    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -1.6296    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -0.3984   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910    2.7880    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    1.3474    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152    1.5246    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    2.8936    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    2.9298    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.2480   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    0.9313   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.0738    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.1582   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -2.1175    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674   -1.6830    1.0844 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
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  3  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15317

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CC[C@@]2(C)[C@@H]1N(C)C1=CC=C(OC(=O)NC3=CC=CC=C3)C=C21

> <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+/m0/s1

> <INCHI_KEY>
PBHFNBQPZCRWQP-AZUAARDMSA-N

> <FORMULA>
C20H23N3O2

> <MOLECULAR_WEIGHT>
337.423

> <EXACT_MASS>
337.179026993

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50244692027144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,8aS)-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_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.859102064672118

> <JCHEM_PKA_STRONGEST_BASIC>
6.582511444360409

> <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>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$