9814448
  -OEChem-07311918393D

 42 46  0     1  0  0  0  0  0999 V2000
    2.0400    0.3608    1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    3.1842    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -2.0365    0.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -0.0358    0.5482 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2933    0.6794    0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2906    1.3006   -0.3763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0440    1.4050    0.8446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3516    0.2062   -0.7039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0457    0.3483    1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.5719    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    1.9215   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    2.1999   -0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7175   -1.0745   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    2.9042   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.5200    1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -1.4480   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.7308    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -0.8596    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -2.5860   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.8535    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -2.7934   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    2.1346    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    2.0627    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    0.6315   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    1.2875    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -0.1643    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    2.4517   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.1597   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    1.5413   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -0.8729   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -1.9333   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    3.3998   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    3.7068   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.5629    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.5117    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -1.9077    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -0.4732   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.8318    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -3.3136   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    3.6528   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -3.6905   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -2.8806    0.1527 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>
DBMET02684

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IJVCSMSMFSCRME-NOSXKOESSA-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-NOSXKOESSA-N

> <FORMULA>
C17H21NO3

> <MOLECULAR_WEIGHT>
287.359

> <EXACT_MASS>
287.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.70278319719391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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_LOGP>
1.0786493941262347

> <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

$$$$