JEN
  Mrv0541 02241213482D          

 21 23  0  0  0  0            999 V2000
   -0.7263    4.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    4.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    2.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    1.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -0.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -3.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -3.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08017

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NN=C(C=C1)N1CCN(CC1)C1=CC(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3

> <INCHI_KEY>
DDOAUTHWSCUHQA-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O

> <MOLECULAR_WEIGHT>
284.3562

> <EXACT_MASS>
284.163711282

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008398424502670347

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96229921474015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.1667522676666664

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.444678888376304

> <JCHEM_POLAR_SURFACE_AREA>
41.49000000000001

> <JCHEM_REFRACTIVITY>
86.873

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08017

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE

$$$$