676392
  -OEChem-06012017093D

 42 45  0     1  0  0  0  0  0999 V2000
    1.0800   -1.3377    0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    0.7447   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -3.6581    0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    2.6134   -0.0907 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.5025    0.9393    0.1790 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3481    0.0570    1.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6113   -0.0369   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    2.2347    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    0.3209    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    1.2287   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.3084    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    3.1356    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    0.1615   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.1969   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3500    1.5115   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.8873   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -2.4263    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -0.9689   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -2.2470   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    2.3896    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -4.4378   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    0.2069    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    2.8362    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    1.9963    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -0.3863    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    1.3212    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    1.7215   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    4.0701    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    3.4493   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -0.8590   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    1.7724   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    1.4334   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    1.1019   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   -0.8681   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -3.0979   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    1.5752    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    2.1548    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    3.2975    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.2564    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -3.9259   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -4.6331   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -5.3924    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  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
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  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
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03150

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C[C@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1

> <INCHI_KEY>
ASUTZQLVASHGKV-IFIJOSMWSA-N

> <FORMULA>
C17H21NO3

> <MOLECULAR_WEIGHT>
287.359

> <EXACT_MASS>
287.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9742998753351687

> <JCHEM_AVERAGE_POLARIZABILITY>
31.67948461072075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.163042803666667

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810376387658271

> <JCHEM_PKA_STRONGEST_BASIC>
8.57875742826793

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
82.3049

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,14R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol

> <JCHEM_VEBER_RULE>
0

$$$$