28688
  -OEChem-10061700263D

 30 32  0     0  0  0  0  0  0999 V2000
    1.7437    2.1637    0.7359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.5677   -0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    0.4880    0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    0.7429   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    0.3250   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -0.2494   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -0.1223   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    2.0013   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.8505    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -0.4768    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.5362    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -1.4724   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.1587   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.1129    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -2.1192   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.4445    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    1.1721   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -0.4193   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -2.1789    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -2.6089    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -0.5201    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -0.1298    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -2.2623   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -2.0231   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    4.0646    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    3.3955   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    2.9390    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    0.4074    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -3.1550   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -1.9556    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13614

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CC2=NCCN2)C2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)

> <INCHI_KEY>
NDNKHWUXXOFHTD-UHFFFAOYSA-N

> <FORMULA>
C13H14N2S

> <MOLECULAR_WEIGHT>
230.33

> <EXACT_MASS>
230.087769633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.311427226653308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.7255257986666668

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.094654557393058

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
67.4657

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole

> <JCHEM_VEBER_RULE>
1

$$$$