9824145
  -OEChem-12152013153D

 39 39  0     1  0  0  0  0  0999 V2000
    3.4928    0.6793   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566    0.6003   -0.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -2.6336    0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.5918    0.0775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1332   -0.1460   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -0.0606    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -0.1676   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.2983   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.8998    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -1.3626   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521    1.3422    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.3649   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -0.2741   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924    2.2615    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    2.9966   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -2.5081    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -1.5559    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    1.6237    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150   -1.1688   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    0.3519   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    0.5477    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   -1.0528    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -0.1885    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436    1.0428   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.8097   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    1.8026    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -2.2566   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451    1.5201    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.3224    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206    0.7798    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.6420   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    3.1978    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737    1.4676    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    2.3616    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    3.9537   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    2.7382   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    3.1243   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -3.3904    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -1.6820    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16205

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN[C@@H](C)C\C=C\C1=CC(OC(C)C)=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1

> <INCHI_KEY>
RPCVIAXDAUMJJP-PZBABLGHSA-N

> <FORMULA>
C14H22N2O

> <MOLECULAR_WEIGHT>
234.343

> <EXACT_MASS>
234.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0034611645367708

> <JCHEM_AVERAGE_POLARIZABILITY>
28.02741837789694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(2S,4E)-5-[5-(propan-2-yloxy)pyridin-3-yl]pent-4-en-2-yl]amine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.2447858353333334

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.553782980124009

> <JCHEM_POLAR_SURFACE_AREA>
34.15

> <JCHEM_REFRACTIVITY>
72.2721

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
1

$$$$