IIE
  Mrv0541 02241213462D          

 32 35  0  0  0  0            999 V2000
    2.8867    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.0093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -3.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -1.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -4.6254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.0377    0.0000 O   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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07974

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1CCC(CC1)NC(=O)C1=CC2=C(C=CC=C2)N1CC(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)

> <INCHI_KEY>
BDLMBQRBNPDCSS-UHFFFAOYSA-N

> <FORMULA>
C25H29ClN4O2

> <MOLECULAR_WEIGHT>
452.976

> <EXACT_MASS>
452.197903899

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9929350416095759

> <JCHEM_AVERAGE_POLARIZABILITY>
48.523450418590166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(4-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.606520346999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.981076241661496

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.290607929923517

> <JCHEM_PKA_STRONGEST_BASIC>
9.147842450751188

> <JCHEM_POLAR_SURFACE_AREA>
66.37

> <JCHEM_REFRACTIVITY>
129.679

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07974

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE

$$$$