11210478
  -OEChem-10051722513D

 36 37  0     1  0  0  0  0  0999 V2000
   -5.1007    2.7884   -0.2869 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -1.8999    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.5319   -1.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810    0.6385    0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    1.2521   -2.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -0.9226   -1.1083 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7448   -0.1012   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.8614   -2.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -0.6964    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    1.2269    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -1.0613   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5488    0.0604    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    1.9837    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    1.4004    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -0.5194   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -1.0185    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -0.6331    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.5633    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956   -1.1528    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    0.4579   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    0.1523    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832    1.0012    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -1.9714   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -1.2073   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -1.4901   -3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.1609   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.1903   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -1.7384    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    1.7113   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -0.3935    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    3.0283    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    1.9900    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -1.7973    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -2.5802    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1783   -1.8487    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533    0.4767    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  4 22  1  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12679

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VFUAJMPDXIRPKO-LQELWAHVSA-N/SDF?record_type=3d

> <SMILES>
C[C@H](NC(=O)C(=C\C1=CC=CC(Br)=N1)\C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1

> <INCHI_KEY>
VFUAJMPDXIRPKO-LQELWAHVSA-N

> <FORMULA>
C17H14BrN3O

> <MOLECULAR_WEIGHT>
356.223

> <EXACT_MASS>
355.032025

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.023827654705045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.4959897963333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.154137313061419

> <JCHEM_PKA_STRONGEST_BASIC>
0.42319452206462344

> <JCHEM_POLAR_SURFACE_AREA>
65.78

> <JCHEM_REFRACTIVITY>
89.72480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$