907
  Mrv0541 02231217312D          

 21 23  0  0  0  0            999 V2000
    1.4195    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    0.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.9332    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7941   -0.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.7122    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.7122    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   9   1  20  -1
M  END
> <DATABASE_ID>
DB04215

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(Br)=C([O-])C(=C1)C1=CC2=CC(=CC=C2N1)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)

> <INCHI_KEY>
BVTBOJXEAPSOEB-UHFFFAOYSA-N

> <FORMULA>
C16H14BrN3O

> <MOLECULAR_WEIGHT>
344.206

> <EXACT_MASS>
343.032024732

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9391110986835641

> <JCHEM_AVERAGE_POLARIZABILITY>
33.56052131591278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bromo-4-methylbenzen-1-olate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
3.211800424805472

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.02198490766401

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.188643532615874

> <JCHEM_PKA_STRONGEST_BASIC>
11.214015092230655

> <JCHEM_POLAR_SURFACE_AREA>
90.46000000000001

> <JCHEM_REFRACTIVITY>
109.8259

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04215

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00340

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_9076

$$$$