4913
  -OEChem-10051719283D

 38 38  0     0  0  0  0  0  0999 V2000
    0.3228   -1.0400    1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -0.0599   -0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    0.7861    0.2733 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    0.1982   -0.9225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -0.0640   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -0.9197   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    1.3030   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.8043    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -2.3409   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    1.3336    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -0.1531    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.0597    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.5236    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.4871   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -0.4369    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.5738   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.1118   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    0.2851   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.0704   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631   -0.9950   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -0.5351   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    1.9408    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    1.7708   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.4565    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    1.8626    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -2.4411   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -2.7118    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -3.0081   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    0.9541   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    0.7668    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603    2.3685    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    1.5264   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.9490    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.8269   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.7995    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    0.9965   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    0.5980   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681   -0.1346   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01035

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCNC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)

> <INCHI_KEY>
REQCZEXYDRLIBE-UHFFFAOYSA-N

> <FORMULA>
C13H21N3O

> <MOLECULAR_WEIGHT>
235.3253

> <EXACT_MASS>
235.168462309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9912106335665788

> <JCHEM_AVERAGE_POLARIZABILITY>
27.68502934628004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[2-(diethylamino)ethyl]benzamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.9508966536666662

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.751574908923944

> <JCHEM_PKA_STRONGEST_BASIC>
9.044348080073618

> <JCHEM_POLAR_SURFACE_AREA>
58.36

> <JCHEM_REFRACTIVITY>
72.24980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$