38207
  -OEChem-05102119153D

 45 48  0     1  0  0  0  0  0999 V2000
    2.3849   -0.2611   -2.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987    0.8289    0.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    0.3108   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.6614   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    0.1497   -1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -0.4220   -2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.2132    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -1.0916    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.8735   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    0.6818   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -1.6029   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -0.0528   -0.6681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9362    2.4300    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -1.8508    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    1.3591    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -2.8519    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.5330   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    3.1101    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -3.1077    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    2.5798    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -3.6041    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    1.4366    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -1.0634   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -0.6198   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    1.0953   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    0.2875   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -1.3571   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.0373    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.8538   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -1.0485   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    2.8654    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4728    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.9516   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -3.2394    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -0.1702   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    1.4463   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    4.0620    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -3.6944    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    3.1244    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -4.5801    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.5874   -2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -0.0304    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    0.7682    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    1.6517    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    2.3847    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  2 42  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
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 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09307

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC(O)CC12CCC(C3=CC=CC=C13)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3

> <INCHI_KEY>
FDXQKWSTUZCCTM-UHFFFAOYSA-N

> <FORMULA>
C20H23NO

> <MOLECULAR_WEIGHT>
293.41

> <EXACT_MASS>
293.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987941341335631

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06944244559336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(methylamino)-3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propan-2-ol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.297201167333334

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.857072033674143

> <JCHEM_PKA_STRONGEST_BASIC>
9.91818198156226

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
100.66320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adrafinil

> <JCHEM_VEBER_RULE>
1

$$$$