Mrv1572004221606542D          

 24 27  0  0  0  0            999 V2000
    0.4917   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    5.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    4.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    4.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    3.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    4.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.6753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020652

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2CCCCC(C2=NC=C1)S(=O)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O2S/c1-23-15-10-11-19-17-12(15)6-2-5-9-16(17)24(22)18-20-13-7-3-4-8-14(13)21-18/h3-4,7-8,10-11,16H,2,5-6,9H2,1H3,(H,20,21)

> <INCHI_KEY>
JWMQOWBYKLZSPY-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O2S

> <MOLECULAR_WEIGHT>
341.43

> <EXACT_MASS>
341.119798038

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.045305553675156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-methoxy-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl}sulfinyl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.149888399333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.157763173758973

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.31917158915922

> <JCHEM_PKA_STRONGEST_BASIC>
4.120031786247133

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
93.97460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-methoxy-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-ylsulfinyl}-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nepaprazole

> <CAS>
156601-79-5

$$$$