1238
  -OEChem-12022014433D

 44 47  0     1  0  0  0  0  0999 V2000
    2.3444    4.8831    1.0833 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -0.4866   -1.8028 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.0806    0.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    0.0804   -0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    0.3988    1.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3953   -0.8130    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    1.3051   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -1.1445    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.9725   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -0.8575    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    1.3197    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -1.8589    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    0.9953   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011   -0.2369   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -1.7804   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    2.5318    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -2.9892    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.8824   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    3.4044    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -2.8272   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    3.0793   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -4.0103    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -3.9291   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    0.9338    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606   -0.3748    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -1.7831    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    1.9489   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.8917    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -1.7315   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -1.7734    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    1.9099   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.5195   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -1.4029    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.4785    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574    0.6772   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2694   -0.8662   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -0.7596   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    2.7944    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -3.0767    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    1.6527   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -2.7965   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    3.7482   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -4.8621    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -4.7182   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15971

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1CC2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3

> <INCHI_KEY>
XRYLGRGAWQSVQW-UHFFFAOYSA-N

> <FORMULA>
C19H21ClN2S

> <MOLECULAR_WEIGHT>
344.9

> <EXACT_MASS>
344.1113976

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9833784384629825

> <JCHEM_AVERAGE_POLARIZABILITY>
38.01027678744159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}-4-methylpiperazine

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.654211878333335

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.625972516884223

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
101.11949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}-4-methylpiperazine

> <JCHEM_VEBER_RULE>
1

$$$$