Mrv1533004241523512D          

 31 35  0  0  0  0            999 V2000
    1.6592    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    1.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    1.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    0.8690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -0.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -3.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    3.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    4.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    4.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    4.6385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020190

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NN=C2CN=C(C3=C(SC(CCC(=O)N4CCOCC4)=C3)N12)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3

> <INCHI_KEY>
JGPJQFOROWSRRS-UHFFFAOYSA-N

> <FORMULA>
C22H22ClN5O2S

> <MOLECULAR_WEIGHT>
455.96

> <EXACT_MASS>
455.1182738

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
47.06327727865571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.606255788666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.492830499249187

> <JCHEM_PKA_STRONGEST_BASIC>
4.570787180431958

> <JCHEM_POLAR_SURFACE_AREA>
72.61

> <JCHEM_REFRACTIVITY>
131.68149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Apafant

> <CAS>
105219-56-5

$$$$