Mrv1909 11262017052D          

 37 41  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
    4.1014   -3.1229    0.0000 O   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  1  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
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03217

> <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)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31Br2ClN4O3/c28-19-11-18-2-1-17-12-20(30)13-21(29)24(17)25(26(18)32-14-19)16-4-6-33(7-5-16)22(35)9-15-3-8-34(27(31)37)23(36)10-15/h11-16,23,25,36H,1-10H2,(H2,31,37)/t15?,23?,25-/m1/s1

> <INCHI_KEY>
VBSBBUQCVIVHQU-HLWXRLHASA-N

> <FORMULA>
C27H31Br2ClN4O3

> <MOLECULAR_WEIGHT>
654.83

> <EXACT_MASS>
652.045145

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00019042049569113165

> <JCHEM_AVERAGE_POLARIZABILITY>
60.922394252814115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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)-2-hydroxypiperidine-1-carboxamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.1461729620000005

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.724412030979689

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.466378476324008

> <JCHEM_PKA_STRONGEST_BASIC>
3.280579675539315

> <JCHEM_POLAR_SURFACE_AREA>
99.76

> <JCHEM_REFRACTIVITY>
150.45489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03217

> <NAME>
Lonafarnib metabolite M1

> <UNII>
J8HBS2S2PW

$$$$