Mrv1652310211600512D          

 27 29  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -6.8870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -5.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -3.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -6.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -5.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -4.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -6.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -6.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -6.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -6.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -5.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589   -5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -4.7123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412   -5.3064    0.0000 F   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12555

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(NC(=O)NC2=CC=C(F)C=C2F)C=C1C1=C(Br)C=NN1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)

> <INCHI_KEY>
COSPVUFTLGQDQL-UHFFFAOYSA-N

> <FORMULA>
C18H15BrF2N4O2

> <MOLECULAR_WEIGHT>
437.245

> <EXACT_MASS>
436.034645

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.353250815204305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-1-(2,4-difluorophenyl)urea

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.010226936666665

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.532430295704398

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.48909793789654

> <JCHEM_PKA_STRONGEST_BASIC>
1.5941969331469756

> <JCHEM_POLAR_SURFACE_AREA>
68.17999999999999

> <JCHEM_REFRACTIVITY>
114.48869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nelotanserin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12555

> <SECONDARY_ACCESSION_NUMBERS>
DB05026

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nelotanserin

> <SYNONYMS>
Nelotanserin

$$$$