4098
  -OEChem-09041812513D

 37 38  0     1  0  0  0  0  0999 V2000
   -3.4760   -0.6067    1.1398 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.5294    0.3880 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8543   -1.3467    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.5867    1.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -1.2398   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.6213    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.2784    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    0.8457    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -1.2441    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -0.7786    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.3161   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    1.3892   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.6735   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -1.4754   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382    2.7516   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -0.9030   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    2.9074    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    3.5324   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -2.2970    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -1.2475   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    0.4426    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.6856    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -0.8864    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -2.3313    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -1.3579    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.8218    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.2646    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -1.7092   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -0.3031   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -1.9714   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.8058   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -2.1094   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -1.7395   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    3.2039   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974   -0.6446   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    3.4713    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    4.5960   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  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
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  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 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04819

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCN(CC1=CC=CS1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3

> <INCHI_KEY>
HNJJXZKZRAWDPF-UHFFFAOYSA-N

> <FORMULA>
C14H19N3S

> <MOLECULAR_WEIGHT>
261.39

> <EXACT_MASS>
261.129968798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.53579075862091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(thiophen-2-yl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.114073790333332

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763872009855984

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
78.16480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rest-on

> <JCHEM_VEBER_RULE>
1

$$$$