Mrv1909 09212200292D          

 32 33  0  0  0  0            999 V2000
    2.8762    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869    0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -1.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -0.2291    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 11  2  0  0  0  0
 23 21  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27 22  2  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003242

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.CC(C)CCNC1=C(C=CC=N1)C(=O)N1CCN(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N4O.H3O4P/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;1-5(2,3)4/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);(H3,1,2,3,4)

> <INCHI_KEY>
LWHMGALTTIYPJU-UHFFFAOYSA-N

> <FORMULA>
C22H33N4O5P

> <MOLECULAR_WEIGHT>
464.503

> <EXACT_MASS>
464.218857177

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3698124229139443

> <JCHEM_AVERAGE_POLARIZABILITY>
42.34541549952296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-benzylpiperazine-1-carbonyl)-N-(3-methylbutyl)pyridin-2-amine; phosphoric acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.9533122793333337

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.90319933095566

> <JCHEM_PKA_STRONGEST_BASIC>
6.762449800269324

> <JCHEM_POLAR_SURFACE_AREA>
48.470000000000006

> <JCHEM_REFRACTIVITY>
112.36509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 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>
0

> <DRUGBANK_ID>
DBSALT003242

> <NAME>
NSI-189 phosphate

> <DRUG_DRUGBANK_ID>
DB16230

> <DRUG_NAME>
NSI-189

> <CAS_NUMBER>
1270138-41-4

> <UNII>
HX0VO60T62

$$$$