279
  Mrv0541 02241213052D          

 28 30  0  0  0  0            999 V2000
    2.5856   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    2.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    1.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    2.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -2.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    0.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  5  3  1  0  0  0  0
  6 14  1  0  0  0  0
  6  4  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  6  1  0  0  0  0
  9 23  1  0  0  0  0
 10  8  2  0  0  0  0
 10 22  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 12 10  1  0  0  0  0
 13 26  2  0  0  0  0
 13  5  1  0  0  0  0
 14 24  1  0  0  0  0
 16  8  1  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
 22  4  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 27 14  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06940

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)

> <INCHI_KEY>
ZZTMFGIGOADCFX-UHFFFAOYSA-N

> <FORMULA>
C19H22N6O3

> <MOLECULAR_WEIGHT>
382.4164

> <EXACT_MASS>
382.1753386

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.513711054050646e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19505010413164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.5151147483333336

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.121027531384685

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.842776869694724

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8223471653182216

> <JCHEM_POLAR_SURFACE_AREA>
109.64999999999999

> <JCHEM_REFRACTIVITY>
117.73019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06940

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

$$$$