11748698
  -OEChem-05262016523D

 43 46  0     1  0  0  0  0  0999 V2000
    1.9222   -0.0649   -0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.6671   -1.2260 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3020   -2.1114    0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    2.6777   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -0.0033   -0.0321 N   0  3  1  0  0  0  0  0  0  0  0  0
   -0.2125   -1.0726   -0.2242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0280   -1.1633   -1.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4713   -1.5434   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    0.4071   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -1.4205   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -2.4926   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.8215    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    1.2546    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.8965   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.7683    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613   -2.8557    0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0605   -2.5944    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.2236   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    2.6113    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -0.1072    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    3.0897    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    2.6549    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -1.0197   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -2.6027   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -1.0077   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.9191   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -1.8978    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -2.4351   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -3.2860   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -1.7021    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    0.1366    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    1.6319    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -3.9166    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -3.0620    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    3.3155    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242    0.9078    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -0.6603   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.6277    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    4.1445    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -2.4178    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    3.2888    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    3.0460   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    1.6301    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  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 39  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DBMET03139

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18(20)8-7-17-6-5-12(19)9-14(17)22-16-13(21-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-,18?/m0/s1

> <INCHI_KEY>
LROQBKNDGTWXET-FVWDGWMTSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.358

> <EXACT_MASS>
303.14705816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989373434933055

> <JCHEM_AVERAGE_POLARIZABILITY>
32.0622909482735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,14R)-14-hydroxy-9-methoxy-4-methyl-11-oxa-4lambda5-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-4-one

> <JCHEM_LOGP>
0.03866762033333382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810368616604086

> <JCHEM_PKA_STRONGEST_BASIC>
2.618787810076666

> <JCHEM_POLAR_SURFACE_AREA>
65.57

> <JCHEM_REFRACTIVITY>
84.34980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,14R)-14-hydroxy-9-methoxy-4-methyl-11-oxa-4lambda5-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$