447508
  -OEChem-10051720303D

 35 37  0     0  0  0  0  0  0999 V2000
    5.3687    2.3023    0.4953 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    2.1256    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.0161   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311    0.3585   -0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912   -1.6954    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -0.1212   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -0.4556    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.8405   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -1.0504    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -0.2169   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -0.8971    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    1.7209   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -1.4601   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -0.0274    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    0.9102    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    1.2612   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -1.5759   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    0.7945    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.4487   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.9052   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521   -0.4759    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -2.0520    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    1.8648   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -1.9052    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    2.7241   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -2.3484   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.9614   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -0.5446    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -3.0759   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708   -2.9678    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -3.7131   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    2.7886    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3807    0.0272    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396    1.3053   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6074   -1.8224    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  5 35  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04215

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$