16351
  -OEChem-10061700183D

 41 44  0     0  0  0  0  0  0999 V2000
   -1.6661    3.8813    1.8432 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    0.5701   -1.9511 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.0195   -0.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -1.4182   -0.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -1.5638   -0.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.2829   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -2.2879    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -0.1166   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -2.0779    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -0.6441   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250   -1.2545    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    0.8279   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    1.4712   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -1.3070    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    1.5786    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.4438   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.8648   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    2.9639    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    3.6064    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -2.0449    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.3248   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -1.9185    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -1.0599    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -0.8539   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    0.6992   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479   -2.7195    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -3.0075   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.5608    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238    0.3539   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -3.0573    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -1.4826    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137   -0.8003   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6044   -0.6281    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490   -2.2287    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    1.0840    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    3.3896   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    4.6861    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -2.7358    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.3465   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -2.4963    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -0.9614    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13256

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

> <INCHI_KEY>
KAAZGXDPUNNEFN-UHFFFAOYSA-N

> <FORMULA>
C18H18ClN3S

> <MOLECULAR_WEIGHT>
343.87

> <EXACT_MASS>
343.0909965

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73186386352264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-10-(4-methylpiperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaene

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.149064712666666

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.231634328323884

> <JCHEM_POLAR_SURFACE_AREA>
18.84

> <JCHEM_REFRACTIVITY>
101.55439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenzothiazepine

> <JCHEM_VEBER_RULE>
1

$$$$