30768
  -OEChem-10051722003D

 38 40  0     1  0  0  0  0  0999 V2000
   -3.1394    3.8211   -0.0253 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -1.0178    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.9648   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -0.9969    0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.4385    0.8785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3290    0.9777    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -1.3914    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -0.3884    2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.6051   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    1.6774    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2715    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.5850   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.0585    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    2.9146   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    2.9796   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    3.5983   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -2.4530   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -2.9267    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -0.4404   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -3.1240   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -1.4465   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -0.0039    2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902   -1.3760    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.2624    2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    1.1989    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.0738   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -1.9359    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    3.4111   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    4.6134   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.9644    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -2.6072   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -3.4488    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.1133   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    0.4392    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -3.7998   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132   -1.7789    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -2.3320   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -1.0051   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08986

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC1=NC2=CC=C(Cl)C=C2C(C)(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)

> <INCHI_KEY>
IBYCYJFUEJQSMK-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN2O

> <MOLECULAR_WEIGHT>
300.79

> <EXACT_MASS>
300.1029409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25148854510429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.590647957666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.179179486548087

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
87.2307

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etifoxine

> <JCHEM_VEBER_RULE>
1

$$$$