D31
  Mrv0541 02241213322D          

 31 35  0  0  0  0            999 V2000
    4.7315    2.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -0.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -2.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -0.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -0.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -2.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 30  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07618

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1CCN(CC(=O)NC2=CC=CC3=C2C(=O)C2=C(NN=C32)C2CCCCC2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)

> <INCHI_KEY>
AITZHKQVQNLKHI-UHFFFAOYSA-N

> <FORMULA>
C24H31N5O2

> <MOLECULAR_WEIGHT>
421.5352

> <EXACT_MASS>
421.247775261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5977077706781009

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2032477971373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl}acetamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1471512009282545

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.544547491273853

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.27358542146828

> <JCHEM_PKA_STRONGEST_BASIC>
10.267756569393946

> <JCHEM_POLAR_SURFACE_AREA>
104.11

> <JCHEM_REFRACTIVITY>
123.66499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07618

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE

$$$$