Mrv1909 11111904582D          

 25 28  0  0  0  0            999 V2000
   -2.7964   -0.5740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903   -1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -0.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    1.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.0743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7790   -0.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  6  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07137

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](C(=O)\N=C1/C=C(N=N1)C1CC1)C1=CC=C(C=C1)N1CCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16+/t11-/m0/s1

> <INCHI_KEY>
JPAWNIKVRIVDBT-NABPABCNSA-N

> <FORMULA>
C18H19N5O2

> <MOLECULAR_WEIGHT>
337.3758

> <EXACT_MASS>
337.153874877

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73253783290341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(3E)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
0.9717141499999999

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.724429888594557

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.01964527048175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.196314612963892

> <JCHEM_POLAR_SURFACE_AREA>
86.48999999999998

> <JCHEM_REFRACTIVITY>
93.1419

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronopterin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07137

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-N-[(3E)-5-Cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxo-1-imidazolidinyl)phenyl]propanamide

$$$$