5359421
  -OEChem-07311918413D

 42 46  0     1  0  0  0  0  0999 V2000
    1.9265    0.5930    1.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    2.0129   -0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -1.5397    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -0.4392    0.4480 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4063    0.6491    0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4519    1.2223   -0.2555 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8154    1.5151    1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3322    0.0292   -0.7378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1516    0.0987    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -0.4622    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    2.0689   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    2.5511   -0.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4988   -1.0801   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    3.1481   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -0.9054    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.3307   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -0.4932    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -1.4025    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -2.3334   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -1.4837    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -2.4183   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.9145    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    2.0657    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    0.4227   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.9385    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.3848    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.5535   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    1.4562   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    3.3579    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -0.7495   -2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -2.0218   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    3.7770   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    3.7910   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -1.8786    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -1.0628    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -2.3812   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748   -1.0322   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -1.5501    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -3.0480   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.3275   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -3.2117   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -2.3021    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  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 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01565

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

> <INCHI_KEY>
IJVCSMSMFSCRME-KBQPJGBKSA-N

> <FORMULA>
C17H21NO3

> <MOLECULAR_WEIGHT>
287.3535

> <EXACT_MASS>
287.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.675439214909165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14-diol

> <JCHEM_LOGP>
1.0786493941262352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.151856484300977

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.288931769658

> <JCHEM_PKA_STRONGEST_BASIC>
9.235781522934591

> <JCHEM_POLAR_SURFACE_AREA>
52.93

> <JCHEM_REFRACTIVITY>
79.15980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14R,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$