Mrv1909 02022018092D          

 21 23  0  0  0  0            999 V2000
    2.1479   -1.2355    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -2.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    0.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -1.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    1.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    2.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -0.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0587   -0.8335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3921   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    0.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.0265    0.0000 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
  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  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>
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

> <DRUGBANK_ID>
DB02950

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01757

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hymenialdisine

$$$$