Mrv1909 09142217192D          

 38 41  0  0  0  0            999 V2000
    1.6081    0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483   -3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    3.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -1.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    0.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -0.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338   -1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -0.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19  4  2  0  0  0  0
 19  6  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23 16  2  0  0  0  0
 23 18  1  0  0  0  0
 24  5  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 14  2  0  0  0  0
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 29  1  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  2  0  0  0  0
 36 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003230

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O.C4H6O4/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21;5-3(6)1-2-4(7)8/h2-16H,17H2,1H3;1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
AVSAEIJRBBJXNR-UHFFFAOYSA-N

> <FORMULA>
C29H26N4O5

> <MOLECULAR_WEIGHT>
510.55

> <EXACT_MASS>
510.190319953

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002000926921854997

> <JCHEM_AVERAGE_POLARIZABILITY>
43.90032098789644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline; butanedioic acid

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.6696628936666675

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.305603042128307

> <JCHEM_POLAR_SURFACE_AREA>
52.83

> <JCHEM_REFRACTIVITY>
127.1798

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 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>
DBSALT003230

> <NAME>
Mardepodect succinate

> <DRUG_DRUGBANK_ID>
DB08387

> <DRUG_NAME>
Mardepodect

> <CAS_NUMBER>
1037309-45-7

> <UNII>
TJ5KAZ8T5G

$$$$