Mrv1909 10301920582D          

 30 33  0  0  0  0            999 V2000
    0.8057   -2.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -3.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -3.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -2.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -1.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    0.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    0.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  1  0  0  0  0
  9  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
 16  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12696

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCNC(=O)C1=CN2N=CN=C(NC3=CC(=CC=C3C)C(=O)NC3CC3)C2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)

> <INCHI_KEY>
GDTQLZHHDRRBEB-UHFFFAOYSA-N

> <FORMULA>
C22H26N6O2

> <MOLECULAR_WEIGHT>
406.4808

> <EXACT_MASS>
406.211724106

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.74059671807167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.352098750333334

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.604660806645919

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.937587268373361

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5054494178122875

> <JCHEM_POLAR_SURFACE_AREA>
100.42000000000002

> <JCHEM_REFRACTIVITY>
128.1152

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12696

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-582949

$$$$