Mrv1909 01202104532D          

 25 28  0  0  1  0            999 V2000
    1.2460   -0.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -2.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -2.4026    0.0000 O   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
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 24  1  0  0  0  0
  5 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16446

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NN=C(CN[C@@H]2C[C@H]2C2=CC=C(OCC3=CC=CC=C3)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1

> <INCHI_KEY>
XBBRLCXCBCZIOI-DLBZAZTESA-N

> <FORMULA>
C19H20N4O2

> <MOLECULAR_WEIGHT>
336.395

> <EXACT_MASS>
336.1586259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5478471357782964

> <JCHEM_AVERAGE_POLARIZABILITY>
37.51944579055826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[(1R,2S)-2-[4-(benzyloxy)phenyl]cyclopropyl]amino}methyl)-1,3,4-oxadiazol-2-amine

> <JCHEM_LOGP>
1.972668060333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559176485828957

> <JCHEM_PKA_STRONGEST_BASIC>
7.08342248994616

> <JCHEM_POLAR_SURFACE_AREA>
86.2

> <JCHEM_REFRACTIVITY>
96.58590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16446

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vafidemstat

> <SYNONYMS>
Vafidemstat

$$$$