7066
  -OEChem-12142009143D

 37 38  0     1  0  0  0  0  0999 V2000
    3.2916   -2.5873    1.2608 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -0.0555   -0.2523 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8142   -1.0521    0.2147 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    1.7862   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -0.6326    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -0.4481   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.9121   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.2914   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -1.4254   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -2.4763    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152   -0.8581   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    2.0640    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -1.1860   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -2.1665    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -1.7669   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    3.4018    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    3.0907   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    3.9327    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.7011    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.2863    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    0.6217   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -0.8810   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -0.3815   -2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -1.7769   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   -2.6451    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -3.0020   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   -2.9639    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968   -1.2578   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364   -1.3441   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    0.2093   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.7113    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -0.6224   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -2.4965    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.7487   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    4.0317    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.4556   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    4.9729    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  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  1  0  0  0  0
  9 14  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 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  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>
DB16022

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCN(CC1=CSC=C1)C1=CC=CC=N1

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

> <INCHI_KEY>
RCGYDFVCAAKKNG-UHFFFAOYSA-N

> <FORMULA>
C14H19N3S

> <MOLECULAR_WEIGHT>
261.39

> <EXACT_MASS>
261.129968798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0033026711542594

> <JCHEM_AVERAGE_POLARIZABILITY>
29.63953754568565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(thiophen-3-yl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.9816343703333326

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76397188761556

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
78.38069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketocaine

> <JCHEM_VEBER_RULE>
1

$$$$