HMD
  Mrv0541 02231216352D          

 21 23  0  0  0  0            999 V2000
   -2.9037   -0.8093    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -2.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    1.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -1.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    2.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    1.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    2.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -0.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8092   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -1.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    0.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3477    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 21  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02950

> <DATABASE_NAME>
drugbank

> <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>
InChIKey=QPCBNXNDVYOBIP-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.648834264681483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
323.001787236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10BrN5O2

> <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_MASS>
324.133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.772833993362052

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.115765005634041

> <JCHEM_PKA_STRONGEST_BASIC>
0.3226959535530832

> <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>
hymenialdisine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hymenialdisine

$$$$