10356588
  -OEChem-06012017043D

 40 43  0     1  0  0  0  0  0999 V2000
    1.3907   -0.9890    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -3.6587    0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    1.2763   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    1.9637   -0.1071 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2423    1.0556    0.1784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2771    0.4267    1.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5843   -0.1752   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    2.2059    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    1.0660    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    1.5011   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -1.2946    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    2.8139    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -0.3128   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644    0.8656   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    1.2791   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.5827   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -2.5813    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -1.6186   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -2.7387   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    1.5680    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -4.2356   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    0.4717    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    3.0182    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.8803    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.4209    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    2.0441    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    1.7555   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    3.7038    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519    3.2087   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    1.2456   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.5179   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    1.8837   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -1.7809   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -3.7329   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.8858    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    1.0762    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    2.4480    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -4.5956   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -5.0842    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -3.5056   -0.7517 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 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  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 15  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 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03148

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/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/h3-6,14H,7-10H2,1-2H3/t14-,17-/m0/s1

> <INCHI_KEY>
QENVUHCAYXAROT-YOEHRIQHSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.343

> <EXACT_MASS>
285.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9686849299679284

> <JCHEM_AVERAGE_POLARIZABILITY>
30.77766921422301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S)-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-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.803082757666668

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.183285526720564

> <JCHEM_PKA_STRONGEST_BASIC>
8.490429156086497

> <JCHEM_POLAR_SURFACE_AREA>
38.769999999999996

> <JCHEM_REFRACTIVITY>
81.2971

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+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>
1

$$$$