5411
  -OEChem-10051722023D

 43 43  0     0  0  0  0  0  0999 V2000
    2.6684   -0.0653    0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -2.2942    0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    0.7635   -0.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    0.5659    0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    0.7101   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -0.1045   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2574   -0.1691   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.3064   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    0.8682    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.4103    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234    0.6711    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -0.6208    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    1.2084   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718   -1.0713    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    0.7488    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -1.5309    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -1.1000    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    1.7984    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051   -0.2744   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037    1.3862    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    1.3483   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.7446    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -0.7496   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2937   -0.8098   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168   -0.8280    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    1.7663   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    1.4838    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    1.4550   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -0.9801    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -1.0413   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5308    1.2974    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4059    0.0244    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6090    1.3231   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    2.2797   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.8153    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    1.4936    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -2.6020    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    2.4183    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    2.3918   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588    1.5705    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -1.2994   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -0.3720   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819    0.1358   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  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
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09085

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3

> <INCHI_KEY>
GKCBAIGFKIBETG-UHFFFAOYSA-N

> <FORMULA>
C15H24N2O2

> <MOLECULAR_WEIGHT>
264.369

> <EXACT_MASS>
264.183778021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.903711609672246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 4-(butylamino)benzoate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.7920444443333325

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.417555490390724

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
80.16980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracaine

> <JCHEM_VEBER_RULE>
0

$$$$