Mrv1909 11162223162D          

 28 32  0  0  0  0            999 V2000
    1.7956    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    1.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    0.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    1.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -1.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535    1.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  4  0  0  0
 21 19  2  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  2  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  2  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 11  1  0  0  0  0
 27 19  1  0  0  0  0
 28  7  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05169

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(NC1=CNN=C1C1=NC2=C(N1)C=CC(CN1CCOCC1)=C2)=NC1CC1

> <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)

> <INCHI_KEY>
LOLPPWBBNUVNQZ-UHFFFAOYSA-N

> <FORMULA>
C19H23N7O2

> <MOLECULAR_WEIGHT>
381.44

> <EXACT_MASS>
381.191323009

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.007726247676167

> <JCHEM_AVERAGE_POLARIZABILITY>
41.61273522511726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-cyclopropyl-N-(3-{5-[(morpholin-4-yl)methyl]-1H-1,3-benzodiazol-2-yl}-1H-pyrazol-4-yl)carbamimidic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.4765303104290002

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.942780616145651

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.290786000933253

> <JCHEM_PKA_STRONGEST_BASIC>
6.818624801056592

> <JCHEM_POLAR_SURFACE_AREA>
114.45

> <JCHEM_REFRACTIVITY>
117.17200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-cyclopropyl-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05169

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AT9283

> <SYNONYMS>
1-Cyclopropyl-3-[3-(5-morpholin-4-ylmethyl-1H-benzoimidazol-2-yl)-1H-pyrazol-4-yl]-urea

$$$$