696
  Mrv0541 02231216442D          

 25 28  0  0  0  0            999 V2000
    2.7007   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.9196    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4871   -1.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    0.6986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4728    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    1.4130    0.0000 C   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 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  2   9   1  19  -1
M  END
> <DATABASE_ID>
DB03159

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=CC2=C1)C1=CC=CC(=C1[O-])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)

> <INCHI_KEY>
GAVRMVQHHVMXFD-UHFFFAOYSA-N

> <FORMULA>
C21H17N3O

> <MOLECULAR_WEIGHT>
327.3792

> <EXACT_MASS>
327.137162181

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9955864647693974

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20218848648134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-[1,1'-biphenyl]-2-olate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
3.491426956448619

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.041293586534481

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359378376892886

> <JCHEM_PKA_STRONGEST_BASIC>
11.219765955989885

> <JCHEM_POLAR_SURFACE_AREA>
90.46000000000001

> <JCHEM_REFRACTIVITY>
122.29810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03159

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00282

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_8696

$$$$