Mrv1909 12152018182D          

 41 45  0  0  0  0            999 V2000
    3.7217    7.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    7.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    6.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    5.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    6.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    7.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    5.6434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    5.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    5.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    4.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    4.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    5.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16294

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NCC1=CC(F)=CC=C1OC1=CC2=C(C=C1)N(CCO)N=C2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)

> <INCHI_KEY>
LNMRSSIMGCDUTP-UHFFFAOYSA-N

> <FORMULA>
C31H33FN6O3

> <MOLECULAR_WEIGHT>
556.642

> <EXACT_MASS>
556.25981711

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9323504139429062

> <JCHEM_AVERAGE_POLARIZABILITY>
60.329694564767536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}phenyl)methyl]urea

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
5.84462237866667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.382057746502017

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.59005271984737

> <JCHEM_PKA_STRONGEST_BASIC>
2.0100711712326897

> <JCHEM_POLAR_SURFACE_AREA>
106.23000000000002

> <JCHEM_REFRACTIVITY>
168.03770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16294

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pexmetinib

> <SYNONYMS>
Pexmetinib

$$$$