11528435
  -OEChem-10112216163D

 26 27  0     1  0  0  0  0  0999 V2000
    4.3262   -0.8251   -0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.3856    0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    0.8648   -0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    0.3797   -0.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0179    0.6614    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -0.6714   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452    0.3767    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -0.0398    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    0.6315   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.2596   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -1.0106    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    1.1709   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -0.4122    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    1.2968   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -0.0103    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    1.6922    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -1.6430   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.3287   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    1.2068    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    0.2048    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.9142   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -0.9327    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.5359   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -1.8169    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    2.2013   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.6858    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17065

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FNEHSHNEXMPCLJ-VWCDRPFISA-N/SDF?record_type=3d

> <SMILES>
C1C[C@@H](CN1)\C=C\C1=CN=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/b2-1+/t9-/m0/s1

> <INCHI_KEY>
FNEHSHNEXMPCLJ-VWCDRPFISA-N

> <FORMULA>
C10H13N3

> <MOLECULAR_WEIGHT>
175.235

> <EXACT_MASS>
175.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999816856505581

> <JCHEM_AVERAGE_POLARIZABILITY>
19.541231075850725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyrimidine

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.39810110733333326

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.343174623949043

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
53.7839

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$