Mrv1909 11262017072D          

 36 40  0  0  1  0            999 V2000
    3.6447    2.0263    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    4.1595    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.1595    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -0.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -4.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -3.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801    2.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -4.3605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    3.0647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5304    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    3.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    3.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    3.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032    3.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945    3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 36  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  2  0  0  0  0
  5 34  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  2  0  0  0  0
  9 34  1  0  0  0  0
 11 10  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 17 29  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  0  0  0  0
 24 28  1  0  0  0  0
 24 31  1  0  0  0  0
 27 28  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 36  2  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03218

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2C3=C(CCC4=C2C(Br)=CC(Cl)=C4)C=C(Br)C=N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h3,7,12-17,25H,1-2,4-6,8-11H2,(H2,31,36)/t16?,25-/m1/s1

> <INCHI_KEY>
LFMHBVCTCNNODE-ZRSRXRGLSA-N

> <FORMULA>
C27H29Br2ClN4O2

> <MOLECULAR_WEIGHT>
636.81

> <EXACT_MASS>
634.03458

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.336346914374562

> <JCHEM_AVERAGE_POLARIZABILITY>
59.55019223894084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyridine-1-carboxamide

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.751077414666666

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.549134572382396

> <JCHEM_PKA_STRONGEST_BASIC>
3.280572138559691

> <JCHEM_POLAR_SURFACE_AREA>
79.53

> <JCHEM_REFRACTIVITY>
149.40769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03218

> <NAME>
Lonafarnib metabolite M2

> <UNII>
C0533KA81Q

$$$$