Mrv0541 05031423312D          

 32 36  0  0  0  0            999 V2000
   10.5998   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5570    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324   -1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7535    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289   -1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7964   -0.5899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0186   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1895   -0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4118   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861   -0.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    0.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -4.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -3.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604    0.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 15  1  1  6  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 20 26  1  6  0  0  0
 27 23  2  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 25  2  0  0  0  0
 15 31  1  1  0  0  0
 20 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07320

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CC[C@]([H])(CC1)NCC1=CC2=C(C=C1)C1=C(C2)C(=NN1)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+

> <INCHI_KEY>
MEDLHZCDTXWLOC-GSXCWMCISA-N

> <FORMULA>
C25H27N3O2

> <MOLECULAR_WEIGHT>
401.5008

> <EXACT_MASS>
401.210327123

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.26440640715231434

> <JCHEM_AVERAGE_POLARIZABILITY>
47.30709608056635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[6-({[(1s,4s)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
2.808983820889727

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.444354333315768

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9012693077410625

> <JCHEM_PKA_STRONGEST_BASIC>
10.144432988689582

> <JCHEM_POLAR_SURFACE_AREA>
78.00999999999999

> <JCHEM_REFRACTIVITY>
119.26949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07320

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID

$$$$