6603912
  -OEChem-06132013243D

 42 45  0     1  0  0  0  0  0999 V2000
    3.8629   -0.7631    0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    2.1805    0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.4302    0.7430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2126   -0.1404   -0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1642    1.3488   -0.6548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831   -1.9286    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.4490    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -1.0755   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.0143    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    1.7187   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.8703   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -2.5416   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    1.9369    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.0113   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.5837    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.3972   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -0.1864    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    0.7991   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.3075    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.3330    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.5715   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -2.1016    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -2.2112    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    0.3311    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.1111    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -0.9105   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.8647   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    2.8049   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    1.4643   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -3.9046    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -2.8136   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -3.1836   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -2.7654   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    2.4666    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    2.3903    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864    1.9769    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -1.3423    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    2.1758   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.1543   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    0.7511    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.5243   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.8716    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  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 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  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
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00225

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCCC[C@]11CCN[C@H]2CC2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h5-6,11,14,16,18H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1

> <INCHI_KEY>
ILNSWVUXAPSPEH-PVAVHDDUSA-N

> <FORMULA>
C17H23NO

> <MOLECULAR_WEIGHT>
257.3706

> <EXACT_MASS>
257.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993971138539959

> <JCHEM_AVERAGE_POLARIZABILITY>
29.673259409479073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.110726413333334

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.21950278594474

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
77.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$