Mrv1909 12152018162D          

 35 38  0  0  1  0            999 V2000
   -3.1919    5.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    4.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    3.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    0.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    1.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2160    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -3.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   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   -1.5229    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
  2  4  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 27  1  0  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16250

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)N1C(NC(=O)C2=CC=NC(C)=C2)=NC2=C1C(Cl)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1

> <INCHI_KEY>
IOMMMLWIABWRKL-WUTDNEBXSA-N

> <FORMULA>
C26H31ClN6O2

> <MOLECULAR_WEIGHT>
495.02

> <EXACT_MASS>
494.219702

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9847215738430345

> <JCHEM_AVERAGE_POLARIZABILITY>
54.198246367729475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{7-chloro-1-[(3R)-1-[(2E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-1H-1,3-benzodiazol-2-yl}-2-methylpyridine-4-carboxamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.503632734666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.621582400295674

> <JCHEM_PKA_STRONGEST_BASIC>
8.806159490733199

> <JCHEM_POLAR_SURFACE_AREA>
83.36

> <JCHEM_REFRACTIVITY>
140.03659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 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>
DB16250

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nazartinib

> <SYNONYMS>
Nazartinib

$$$$