783
  Mrv0541 02241213172D          

 27 30  0  0  0  0            999 V2000
    3.0543   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832   -0.0997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    1.1378    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8407   -1.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.9167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.6312    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 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2   9   1  21  -1
M  END
> <DATABASE_ID>
DB07229

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=C([O-])C(=C1)C1=CC2=CC(=CC=C2N1)C(N)=[NH2+])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)

> <INCHI_KEY>
MINVOLKUPZPDNX-UHFFFAOYSA-N

> <FORMULA>
C22H19N3O2

> <MOLECULAR_WEIGHT>
357.4052

> <EXACT_MASS>
357.147726867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9955106118085029

> <JCHEM_AVERAGE_POLARIZABILITY>
40.338236174682876

> <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}-5-methoxy-[1,1'-biphenyl]-2-olate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
3.3028952402353444

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.965742505331841

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.35184345815522

> <JCHEM_PKA_STRONGEST_BASIC>
11.219542431431302

> <JCHEM_POLAR_SURFACE_AREA>
99.69000000000001

> <JCHEM_REFRACTIVITY>
128.7613

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE

$$$$