9818479
  -OEChem-10061700063D

 28 30  0     1  0  0  0  0  0999 V2000
   -1.2957   -3.2402   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -1.1505    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -0.4723    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -1.1554   -0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -0.2550   -0.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2334   -1.4247    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    1.1202    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    0.1641    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    1.2919    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.1731   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -2.0177   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    2.5080    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    1.3585   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    2.5376   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    0.5625   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -0.2429   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -2.3659   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -1.5825    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.9401   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    1.2103    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -0.4818    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -1.4486   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    3.4453    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719    1.3944   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    3.4997   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993    0.2555   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    1.5215    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    0.7014   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06477

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN[C@H]1CN2C(=O)NC3=CC=CC(C1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1

> <INCHI_KEY>
RKZSNTNMEFVBDT-MRVPVSSYSA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.245

> <EXACT_MASS>
203.105862051

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.780741783375152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10-(methylamino)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9256609083333334

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.884820937313524

> <JCHEM_PKA_STRONGEST_BASIC>
9.11412431848287

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
58.8149

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-10-(methylamino)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$