108000
  -OEChem-10051722073D

 38 41  0     1  0  0  0  0  0999 V2000
    0.6676    1.1209   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564    0.6661   -1.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -1.5567   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    0.7379    1.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -1.1571   -0.5181 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7267   -1.6271    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.7247   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -0.5973    1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.0320   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    0.0217    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -0.0459   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.3688   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    0.5377   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.2380    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -1.6411   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    1.1102   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    1.9410   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421    0.3217    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -2.6992    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    2.5149    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    1.7157    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -1.9936   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.5471    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -1.8921    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -0.0909   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -1.6200   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -1.0890    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    0.1865    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    0.8262   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -2.6079   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    1.6974   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    2.5855   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305   -0.2948    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -2.6327   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -3.6210   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -2.6772    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    3.5967    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7082    2.1825    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09290

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1

> <INCHI_KEY>
NTHPAPBPFQJABD-LLVKDONJSA-N

> <FORMULA>
C17H17N3O

> <MOLECULAR_WEIGHT>
279.343

> <EXACT_MASS>
279.137162179

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.195359410912733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-(1-methyl-1H-indole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.2444612453333335

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.310156459699115

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.680195393575005

> <JCHEM_PKA_STRONGEST_BASIC>
6.356697024067484

> <JCHEM_POLAR_SURFACE_AREA>
50.68

> <JCHEM_REFRACTIVITY>
82.1429

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-(1-methylindole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

$$$$