Mrv1909 07032019172D          

 27 30  0  0  1  0            999 V2000
    1.6288    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    3.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    3.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5731    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    5.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    4.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    1.4587    0.0000 Br  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03182

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN=C2[C@H](CCC(O)=O)N=C(C3=CC=CC=N3)C3=CC(Br)=CC=C3N12

> <INCHI_IDENTIFIER>
InChI=1S/C20H17BrN4O2/c1-12-11-23-20-16(6-8-18(26)27)24-19(15-4-2-3-9-22-15)14-10-13(21)5-7-17(14)25(12)20/h2-5,7,9-11,16H,6,8H2,1H3,(H,26,27)/t16-/m0/s1

> <INCHI_KEY>
YOIMNRZPSLYTHB-INIZCTEOSA-N

> <FORMULA>
C20H17BrN4O2

> <MOLECULAR_WEIGHT>
425.286

> <EXACT_MASS>
424.053489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.010577588306865

> <JCHEM_AVERAGE_POLARIZABILITY>
40.868380199601134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(7S)-12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.2614778765530414

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.511008126983125

> <JCHEM_PKA_STRONGEST_BASIC>
5.613039237099734

> <JCHEM_POLAR_SURFACE_AREA>
80.37

> <JCHEM_REFRACTIVITY>
114.94520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(7S)-12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03182

> <NAME>
CNS7054

> <UNII>
0HXB5NG8TY

$$$$