Mrv1909 12171921472D          

 26 29  0  0  0  0            999 V2000
   -3.3224   -0.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    1.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    0.4958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    1.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -0.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030   -0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    1.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11964

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C)C(CS(=O)C2=NC3=C(N2)C=CC(=C3)N2C=CC=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)

> <INCHI_KEY>
HRRXCXABAPSOCP-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O2S

> <MOLECULAR_WEIGHT>
366.44

> <EXACT_MASS>
366.11504701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001053999885454142

> <JCHEM_AVERAGE_POLARIZABILITY>
40.07918701058489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfinyl]-5-(1H-pyrrol-1-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.0392776266666672

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.340613611766234

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.101624455640593

> <JCHEM_PKA_STRONGEST_BASIC>
4.266738353138985

> <JCHEM_POLAR_SURFACE_AREA>
72.8

> <JCHEM_REFRACTIVITY>
111.91029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11964

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ilaprazole

> <SYNONYMS>
Ilaprazole; Ilaprazolum

> <INTERNATIONAL_BRANDS>
Noltec

$$$$