9971176
  -OEChem-11211713283D

 40 44  0     1  0  0  0  0  0999 V2000
    1.5118    1.1185    1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.9306    0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -0.1486    0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -1.8367    0.5068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.2616    0.6557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8290    0.3324   -0.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1840   -1.1401   -0.7033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1380    1.5557    0.9462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1295   -0.4596    1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.5160    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    1.2268   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -1.9185   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -1.8348    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -1.5654   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    2.6215   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    2.5557   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.0162    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -2.1764   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -0.6144    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    3.3360   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -1.7123   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -1.1375   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    2.0653    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    0.1607    2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -0.5985    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    1.3402   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    0.7903   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.6761   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -3.0003   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -2.5713    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -2.1816    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    3.1256   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    3.2333   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -2.7975    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    1.6969    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -3.0054   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    3.3120    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    4.0307   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -2.2101   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -0.7012    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  0  0  0  0
  3 19  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  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
M  END
> <DATABASE_ID>
DBMET01860

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-9-4-5-17(20)12-8-10-2-3-11(19)14-13(10)16(17,6-7-18-12)15(9)21-14/h2-3,12,15,18-20H,1,4-8H2/t12-,15+,16+,17-/m1/s1

> <INCHI_KEY>
QUXLQAACGCFFEX-ISWURRPUSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.343

> <EXACT_MASS>
285.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.672568576700016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.8762361352176752

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.599486808165231

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.253502034896112

> <JCHEM_PKA_STRONGEST_BASIC>
9.455590318254188

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
77.9728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$