3086576
  -OEChem-09061800233D

 38 40  0     1  0  0  0  0  0999 V2000
    0.4319    2.1312    1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -3.3860    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -1.2136    0.4149 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    0.3423   -0.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.4546   -0.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    0.6550    0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6858    1.6964    0.6304 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4726   -0.6003    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -1.6103    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    1.3215    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    0.0605    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.1123   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -0.4960   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -2.1770    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    2.3791   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    0.9115   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    2.1788   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719    0.2106    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -0.8366   -2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    1.1644    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    2.5780    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.3115    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.1064    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -1.9719   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -2.4999    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    1.2068   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -1.4605   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    3.3963   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   -1.8413   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    0.7432   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    2.5081    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    3.0258   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250   -0.2978   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    1.2489   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    0.1979    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.3536   -2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -1.4968   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    0.0633   -2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11479

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N[C@@H]1CCN2C(=O)NC3=CC=CC([C@H]1O)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/m1/s1

> <INCHI_KEY>
ZSTCZWJCLIRCOJ-DGCLKSJQSA-N

> <FORMULA>
C14H19N3O2

> <MOLECULAR_WEIGHT>
261.325

> <EXACT_MASS>
261.147726864

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.86879938405986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10R)-9-hydroxy-10-[(propan-2-yl)amino]-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-trien-2-one

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.8400074796666669

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.822031462370763

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.800967372253265

> <JCHEM_PKA_STRONGEST_BASIC>
9.136648283468324

> <JCHEM_POLAR_SURFACE_AREA>
64.60000000000001

> <JCHEM_REFRACTIVITY>
74.05520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10R)-9-hydroxy-10-(isopropylamino)-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$