5360697
  -OEChem-09051815193D

 42 45  0     1  0  0  0  0  0999 V2000
    4.3673    0.1460   -0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -1.7882   -0.2229 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5659    0.6133   -0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6576    0.5750    0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8269   -0.8801    0.8693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0619   -0.2851   -1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    2.0801   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    1.5649    1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    0.0206   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -1.3926    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -1.7126   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    3.0744   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    2.9898    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -0.9353    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.3533   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -1.6171   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -1.4839    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -0.2045   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -1.1179    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    0.9047   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.9205    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -0.3370   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    0.1634   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    2.3722   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    2.1885   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    1.2964    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    1.5353    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -2.4896    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -1.0408    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -2.2495   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -2.2719   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    4.0916   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    2.8907    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    3.6593    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    3.3412    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    1.0478   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.6470   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -1.7286    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -2.3985   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -2.2082    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -1.5586    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -0.3335   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 31  1  0  0  0  0
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 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14682

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC3=C(C=C(O)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1

> <INCHI_KEY>
JAQUASYNZVUNQP-PVAVHDDUSA-N

> <FORMULA>
C17H23NO

> <MOLECULAR_WEIGHT>
257.3706

> <EXACT_MASS>
257.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.786417441052194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.903043791334286

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.461597359118004

> <JCHEM_PKA_STRONGEST_BASIC>
9.65585507934564

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
78.08090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$