Mrv1652310211601502D          

 33 36  0  0  0  0            999 V2000
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    3.4271    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  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
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12725

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)N1CCC(CN2CCC(CNC(=O)C3=C4NC(=NC4=CC=C3)C(C)C)CC2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)

> <INCHI_KEY>
MZOITCJKGUIQEI-UHFFFAOYSA-N

> <FORMULA>
C25H37N5O3

> <MOLECULAR_WEIGHT>
455.603

> <EXACT_MASS>
455.289640071

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.72778537169658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-{[4-({[2-(propan-2-yl)-1H-1,3-benzodiazol-7-yl]formamido}methyl)piperidin-1-yl]methyl}piperidine-1-carboxylate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
2.2577921568860746

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.530851643771342

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.754940383152748

> <JCHEM_PKA_STRONGEST_BASIC>
9.767678919142577

> <JCHEM_POLAR_SURFACE_AREA>
90.56000000000002

> <JCHEM_REFRACTIVITY>
129.01869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[(4-{[(2-isopropyl-3H-1,3-benzodiazol-4-yl)formamido]methyl}piperidin-1-yl)methyl]piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12725

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Felcisetrag

> <SYNONYMS>
Felcisetrag

$$$$