Mrv1909 02012019422D          

 41 45  0  0  0  0            999 V2000
    3.0753    2.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    1.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -0.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -0.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -0.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -2.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078   -1.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038    0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    0.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -2.2425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -1.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -2.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -2.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  1  2  2  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
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 19 12  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  5  6  2  0  0  0  0
 16 24  2  0  0  0  0
 24 20  1  0  0  0  0
  6  1  1  0  0  0  0
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  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10  3  1  0  0  0  0
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 38 41  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13005

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC(=NN3C3=CC4=CC=CN=C4C=C3)C(C)(C)C)C(F)=C2)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)

> <INCHI_KEY>
WVXNSAVVKYZVOE-UHFFFAOYSA-N

> <FORMULA>
C30H28FN7O3

> <MOLECULAR_WEIGHT>
553.5868

> <EXACT_MASS>
553.223766002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00637875226525695

> <JCHEM_AVERAGE_POLARIZABILITY>
57.499597255860664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.267809305666669

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.99530546717211

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.46493771570826

> <JCHEM_PKA_STRONGEST_BASIC>
4.693879043294999

> <JCHEM_POLAR_SURFACE_AREA>
123.06

> <JCHEM_REFRACTIVITY>
153.78640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13005

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rebastinib

> <SYNONYMS>
Rebastinib

> <SALTS>
Rebastinib tosylate

$$$$