Mrv0541 02231218142D          

 31 35  0  0  0  0            999 V2000
    1.6500   -0.3414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -4.9670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145    3.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    1.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    3.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    4.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992    2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652    4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    3.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -3.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -4.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06144

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)

> <INCHI_KEY>
GZKLJWGUPQBVJQ-UHFFFAOYSA-N

> <FORMULA>
C24H26ClFN4O

> <MOLECULAR_WEIGHT>
440.941

> <EXACT_MASS>
440.177917386

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9732650353003746

> <JCHEM_AVERAGE_POLARIZABILITY>
47.1787559016537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.152646235000001

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.329523729627782

> <JCHEM_PKA_STRONGEST_BASIC>
8.56115051621102

> <JCHEM_POLAR_SURFACE_AREA>
40.510000000000005

> <JCHEM_REFRACTIVITY>
131.7697

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06144

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Sertindole

> <SYNONYMS>
1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one; Sertindol; Sertindole; Sertindolum

> <INTERNATIONAL_BRANDS>
Serdolect; SerLect

$$$$