644020
  -OEChem-04031911513D

 43 46  0     1  0  0  0  0  0999 V2000
   -1.5034    0.5000    0.6146 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1032   -0.7028    0.2352 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3389    0.2017   -1.6049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6100    1.7571    0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6851    0.1889   -0.8193 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5901    0.6547    0.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3038    1.5810   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    1.7358    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -0.8662   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.1502   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.8992    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    0.5663    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -1.7472    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.1334   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.1761    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -0.7441    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.5647    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    0.0458   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    2.7407    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    0.9706   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    0.7379    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    2.3680   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.6648   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    1.8563    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    2.6074    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -1.8629   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.8121   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.9784   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -1.3558   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    1.8800    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    0.9175   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    1.3933    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.7577    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -2.7374    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -1.7509    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -2.1187   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.4173   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -0.0868    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -0.0285    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362   -0.6449    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -1.5433    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -1.7200   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -2.3237    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06727

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1

> <INCHI_KEY>
SLRCCWJSBJZJBV-ZQDZILKHSA-N

> <FORMULA>
C15H26N2

> <MOLECULAR_WEIGHT>
234.387

> <EXACT_MASS>
234.209598845

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.37103831234458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.027827476999999

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.16023077227616

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
71.82300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfatide

> <JCHEM_VEBER_RULE>
1

$$$$