5284604
  -OEChem-08161817023D

 41 45  0     1  0  0  0  0  0999 V2000
   -1.9793   -0.6326    1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -1.9798    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -2.7779   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    1.4086    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    0.6768    0.4563 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3557   -0.5401    0.6425 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3992   -1.0114   -0.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2459    0.2509   -0.7602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8206   -1.4753    0.9659 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0713   -0.0242    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    0.5681    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -1.7226   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    1.3787   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    1.0444    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    1.5167   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.8819   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -2.3917   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.4951    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.6928    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    2.4888   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    1.4522    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    2.4646   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -0.0633   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -2.1115    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.8644    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.3993    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -2.1261   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.0347   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.1281   -2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    2.3471   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    2.0092    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.1789    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -3.6589   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -3.3479   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -2.5963    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    1.8085    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.6738   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    1.3949   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    3.2612   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    3.2330   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    0.6337    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01192

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1

> <INCHI_KEY>
UQCNKQCJZOAFTQ-ISWURRPUSA-N

> <FORMULA>
C17H19NO4

> <MOLECULAR_WEIGHT>
301.3371

> <EXACT_MASS>
301.131408101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.771555668091246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.7848734728819186

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.586789168485328

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.071581404722176

> <JCHEM_PKA_STRONGEST_BASIC>
8.209824749325092

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
79.55950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$