124
  Mrv0541 02231216132D          

 19 21  0  0  0  0            999 V2000
    1.9560    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    0.1081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    1.3456    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2575   -0.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  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
 18 19  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
DB02463

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC2=C(NC(=C2)C2=CC=CC=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1

> <INCHI_KEY>
JPGNPKIYCTXJPG-UHFFFAOYSA-O

> <FORMULA>
C15H14N3O

> <MOLECULAR_WEIGHT>
252.2912

> <EXACT_MASS>
252.113687085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997656297654754

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0383330623845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-(2-hydroxyphenyl)-1H-indol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.7667287582059692

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.062300000287326

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.640586062192057

> <JCHEM_PKA_STRONGEST_BASIC>
11.225451148972454

> <JCHEM_POLAR_SURFACE_AREA>
87.63000000000001

> <JCHEM_REFRACTIVITY>
86.61160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02463

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00018

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine

$$$$