P49
  Mrv0541 02241214022D          

 24 27  0  0  0  0            999 V2000
    0.4699    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -0.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -0.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -1.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    1.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08355

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C(C(O)=O)C2=C1C1=NC(NC3=CC=CC=C3)=NC=C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)

> <INCHI_KEY>
ZOBRPBVIEUWYJR-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O2

> <MOLECULAR_WEIGHT>
321.3333

> <EXACT_MASS>
321.122574749

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998263618956525

> <JCHEM_AVERAGE_POLARIZABILITY>
33.9220578878908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-8-(phenylamino)-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.9518694390759417

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.747098852161926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1521705057067457

> <JCHEM_PKA_STRONGEST_BASIC>
1.6964711437421687

> <JCHEM_POLAR_SURFACE_AREA>
92.93

> <JCHEM_REFRACTIVITY>
99.86399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

$$$$