17753799
  -OEChem-10051723573D

 37 39  0     0  0  0  0  0  0999 V2000
   -4.0321   -3.6314    0.7896 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.7497    0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    2.8100    0.5185 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1725    2.1887    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.7129    0.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343    0.9057    0.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -0.9059   -1.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.3124   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -0.3337   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    0.7240    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -0.5598   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -0.9787   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -0.5489   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    0.4378   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.5805    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.2200   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -1.7754    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    0.3002   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.3479    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -0.9955   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -1.9931    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    1.2869   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    0.0840   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.1860   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -1.8378   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    1.3691    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.3868   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -1.3715   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    2.3963    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    2.0248    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790   -1.1590   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    1.8992   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296    0.8439   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -3.5188    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468    1.6852    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    0.7394    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318   -0.8943   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  2  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DB04563

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC2=C(NC(=C2)C2=C(O)C(Br)=CC(CC([O-])=O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1

> <INCHI_KEY>
VIZNZQTZRMTYPZ-UHFFFAOYSA-M

> <FORMULA>
C17H13BrN3O3

> <MOLECULAR_WEIGHT>
387.207

> <EXACT_MASS>
386.014028944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1357300408105048

> <JCHEM_AVERAGE_POLARIZABILITY>
35.97884305607579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.0123175321737283

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.803298110552851

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1407468895595434

> <JCHEM_PKA_STRONGEST_BASIC>
11.213768497939812

> <JCHEM_POLAR_SURFACE_AREA>
126.02

> <JCHEM_REFRACTIVITY>
115.57910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$