Mrv1572004221604532D          

 28 31  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    3.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20 19  2  0  0  0  0
 21  9  2  0  0  0  0
 21 19  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 18  2  0  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018492

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1N(CCCCN2CCN(CC2)C2=NC=CC=N2)S(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2

> <INCHI_KEY>
TZJUVVIWVWFLCD-UHFFFAOYSA-N

> <FORMULA>
C19H23N5O3S

> <MOLECULAR_WEIGHT>
401.49

> <EXACT_MASS>
401.152160795

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.47773157921918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.7619719616666658

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.136508867679922

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
107.97899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ipsapirone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ipsapirone

> <CAS>
95847-70-4

$$$$