44554865
  -OEChem-12152013033D

 40 41  0     1  0  0  0  0  0999 V2000
    6.8008    1.8553   -1.4443 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -0.1394    1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    1.2347    0.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    0.2099   -0.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    3.1023   -0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    1.1581    0.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7045   -0.0497   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    2.4621    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010   -0.7303    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.4823   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    0.5673    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179   -1.8436    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -1.5954   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380   -2.2761   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    0.8127    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.1209    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.0069    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -0.9227    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -0.9864    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -1.9865    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    2.0744   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922   -1.8812    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725   -0.7316   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    0.2760   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    1.0382    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477    2.6537   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003    2.4338    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    3.3127    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    1.7553   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0074   -0.4024    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628    0.0364   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0943   -2.3732    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484   -1.9303   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188   -3.1423   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -1.0540    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.9173   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -1.9078    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -2.8822    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   -2.6935    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   -0.6452   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  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 29  1  0  0  0  0
  4 18  2  0  0  0  0
  4 24  1  0  0  0  0
  5 21  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
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 11 15  1  0  0  0  0
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 13 33  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16051

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/b10-5+,16-9+/t14-/m0/s1

> <INCHI_KEY>
IVAUEQVCSQZMGV-QIUCFAMLSA-N

> <FORMULA>
C19H16BrN3O

> <MOLECULAR_WEIGHT>
382.261

> <EXACT_MASS>
381.047675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7777931692533162e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29369583845967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-5-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.023205469666666

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.401503596568954

> <JCHEM_PKA_STRONGEST_BASIC>
1.07592815134843

> <JCHEM_POLAR_SURFACE_AREA>
65.78

> <JCHEM_REFRACTIVITY>
100.04340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-03 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

$$$$