L0I
  Mrv0541 02241213502D          

 28 32  0  0  0  0            999 V2000
   -3.3887   -1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -2.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.8778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -0.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.9867    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8672    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    0.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 28  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 27  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
DB08067

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1CC1)NC1=CNN=C1C1=NC2=CC=C(C[NH+]3CCOCC3)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1

> <INCHI_KEY>
LOLPPWBBNUVNQZ-UHFFFAOYSA-O

> <FORMULA>
C19H24N7O2

> <MOLECULAR_WEIGHT>
382.4396

> <EXACT_MASS>
382.199148047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4003358892919122

> <JCHEM_AVERAGE_POLARIZABILITY>
41.58408431407313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-1,3-benzodiazol-6-yl)methyl]morpholin-4-ium

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.2906103173333348

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.550902997958875

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.849025340330352

> <JCHEM_PKA_STRONGEST_BASIC>
6.826797983228014

> <JCHEM_POLAR_SURFACE_AREA>
112.16

> <JCHEM_REFRACTIVITY>
127.66719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08067

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM

$$$$