10176764
  -OEChem-10051722413D

 32 35  0     1  0  0  0  0  0999 V2000
    0.3039    1.4040    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    0.0086   -1.0770 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.6571   -1.3997   -0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -0.7004    0.2443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7853    0.6829    0.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4125   -0.5125   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -1.4050    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -0.8908   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -1.5291    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    1.5601    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.4002   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -0.7115    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    0.6786    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    1.3889   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -0.6781   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    0.7038   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    0.5701    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.1635   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -1.4676   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.1860    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -2.4935    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -1.7361   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -0.4073    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -2.4037   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -1.9001    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    2.6163    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    1.2826    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    1.8118   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    2.0131   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    2.4745   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -1.2617   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.2350   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  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 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12125

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1C[C@@]23C[N@@]1CC[C@@H]2OC1=C(C3)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1

> <INCHI_KEY>
SUPRUPHAEXPGPF-QWHCGFSZSA-N

> <FORMULA>
C13H16N2O

> <MOLECULAR_WEIGHT>
216.284

> <EXACT_MASS>
216.126263143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.676688072870725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S,13S)-9-oxa-4,13-diazatetracyclo[11.2.1.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6018932929999996

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.294185485713044

> <JCHEM_POLAR_SURFACE_AREA>
25.360000000000003

> <JCHEM_REFRACTIVITY>
61.05730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,13S)-9-oxa-4,13-diazatetracyclo[11.2.1.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$