Mrv1909 12201918422D          

 22 25  0  0  0  0            999 V2000
   -0.1468   -1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -2.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -2.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -1.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    2.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    0.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -2.4855    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
  7 11  2  0  0  0  0
 16 14  1  0  0  0  0
 15 14  2  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 12 20  2  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03444

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C1\C(\NC2=C\1C=CC=C2)=C1\C(=O)NC2=CC(Br)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+

> <INCHI_KEY>
DDLZLOKCJHBUHD-WAVHTBQISA-N

> <FORMULA>
C16H10BrN3O2

> <MOLECULAR_WEIGHT>
356.174

> <EXACT_MASS>
354.995639226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5635966855668174

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7607452198917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,3E)-6'-bromo-3-(hydroxyimino)-1',2'-dihydro-1H,3H-[2,3'-biindolyliden]-2'-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.5630994063333334

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.307586375791868

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.889005369714109

> <JCHEM_PKA_STRONGEST_BASIC>
0.9588370668346278

> <JCHEM_POLAR_SURFACE_AREA>
73.72

> <JCHEM_REFRACTIVITY>
90.43990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03444

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-bromoindirubin-3'-oxime

> <SYNONYMS>
(2Z,3E)-6-Bromoindirubin-3'-oxime; (2Z,3E)-6'-bromo-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime; 6-BIO

$$$$