4992
  -OEChem-10051721283D

 44 45  0     1  0  0  0  0  0999 V2000
   -5.2816    0.1614   -0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.0999    0.6152 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.4993    2.6841   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -2.2089    0.9936 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    1.3519    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.4370    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.1714    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    0.1688    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -1.1283    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -1.0385    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    1.3740    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    2.7688   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.7827    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.2000   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -1.0406    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    1.3718    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507    0.1645   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -2.4183   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -3.3761    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -3.5320   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554    1.4063   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.4327   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    2.2069    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.4090    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    0.5803    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    1.0759    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -0.6472    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -1.9831    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    2.3200    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    1.8597   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    3.6051   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    2.9953   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    1.9803   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    2.7415    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    3.7437   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -0.3585   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -1.9843   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    2.3412   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -2.5015   -2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -4.2139    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -4.4919   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336    2.0295   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332    1.2049   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    1.9312   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06691

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3

> <INCHI_KEY>
YECBIJXISLIIDS-UHFFFAOYSA-N

> <FORMULA>
C17H23N3O

> <MOLECULAR_WEIGHT>
285.384

> <EXACT_MASS>
285.184112373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.003316338685125

> <JCHEM_AVERAGE_POLARIZABILITY>
32.892693790932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.043521151666666

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76397449417684

> <JCHEM_POLAR_SURFACE_AREA>
28.6

> <JCHEM_REFRACTIVITY>
87.73810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$