Mrv1909 12152020022D          

 38 42  0  0  1  0            999 V2000
   -4.1974   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -1.3819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    0.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.3819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    3.1385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 14 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16331

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NC(OC)=C(C=N1)C1=NC2=C([C@@H](N(C2=O)C2=CC(Cl)=CN(C)C2=O)C2=CC=C(Cl)C=C2)N1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1

> <INCHI_KEY>
AGBSXNCBIWWLHD-FQEVSTJZSA-N

> <FORMULA>
C26H24Cl2N6O4

> <MOLECULAR_WEIGHT>
555.42

> <EXACT_MASS>
554.1236087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.374021451659741e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
56.00126783696414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-3-[(6S)-6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-oxo-1-(propan-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-d]imidazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.144939793666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.769869802410469

> <JCHEM_PKA_STRONGEST_BASIC>
2.520402047533389

> <JCHEM_POLAR_SURFACE_AREA>
102.68

> <JCHEM_REFRACTIVITY>
155.41249999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16331

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Siremadlin

> <SYNONYMS>
Siremadlin

$$$$