5360696
  -OEChem-01092014233D

 45 48  0     1  0  0  0  0  0999 V2000
   -4.0904    0.2476    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.5874    0.4722 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.8436    0.7299    0.7392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9994    0.6523   -0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1891   -0.8185   -0.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2668   -0.1262    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    2.2128    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.6099   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.1168    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -1.3379   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.5603    1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    3.1691    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    3.0500   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.8713   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.4623    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -2.9513    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.4389   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -0.1153    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -1.0609   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -0.3827    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    0.9800    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.8577   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -0.1625    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    0.3475    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    2.5204    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    2.3480    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    1.3280   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    1.5568   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -2.4321   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -0.9894   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -2.0208    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -2.1565    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    4.1990    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.9692   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    3.6952   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    3.4105   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    1.1822    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -3.5996   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -3.3999    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.9612   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.1869   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -1.5470   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379   -1.4632    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656   -0.1387   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    0.0228    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  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 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
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  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
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 17 19  2  0  0  0  0
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 20 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00514

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1

> <INCHI_KEY>
MKXZASYAUGDDCJ-NJAFHUGGSA-N

> <FORMULA>
C18H25NO

> <MOLECULAR_WEIGHT>
271.404

> <EXACT_MASS>
271.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000068293734288

> <JCHEM_AVERAGE_POLARIZABILITY>
31.85587352224933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.493774350666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.84630398780882

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
82.5632

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$