17754027
  -OEChem-02022013093D

 29 31  0     1  0  0  0  0  0999 V2000
    0.8467    3.9522    0.4240 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -0.4554   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -1.5001    1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -1.9769   -0.9348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    1.4712   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    0.4172   -0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.0195   -0.3634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.4871   -2.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -1.0140    1.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0503   -0.0760    1.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2212   -2.3844    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590    0.2425    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -2.3371   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.4185    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    1.3478    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -0.7715   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    2.1320    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -0.7362    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    0.6397   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.1895    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.4423    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -3.0019    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -2.8918    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -3.3380   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -1.6579   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    1.6685    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -2.6572   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    1.9763   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    1.6510   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 14  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02950

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12C=C(Br)N=C1C(=O)NCC[C@]2([H])C1=NC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1

> <INCHI_KEY>
QPCBNXNDVYOBIP-WHFBIAKZSA-N

> <FORMULA>
C11H10BrN5O2

> <MOLECULAR_WEIGHT>
324.133

> <EXACT_MASS>
323.001787236

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.251296483956598e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.26914861135252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aR,4S)-2-bromo-8-oxo-3aH,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-yl]-2-amino-4H-imidazol-4-one

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.05697707333333357

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.52879681179441

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.128368869497583

> <JCHEM_PKA_STRONGEST_BASIC>
0.28118351399111113

> <JCHEM_POLAR_SURFACE_AREA>
109.27

> <JCHEM_REFRACTIVITY>
80.33080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(aminomethyl)-1-(carboxymethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$