Mrv1909 12181922262D          

 32 34  0  0  0  0            999 V2000
   -2.1012   -0.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -0.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -1.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040   -3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -3.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -3.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -2.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    0.8079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.4211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    1.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    3.8884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319    3.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    3.8884    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319    2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319    1.6609    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  4  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12962

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C(NC(=O)NCCCCN2CCCC2)SN=C1OCC1=C(F)C=C(Br)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)

> <INCHI_KEY>
HXHAJRMTJXHJJZ-UHFFFAOYSA-N

> <FORMULA>
C20H24BrF2N5O3S

> <MOLECULAR_WEIGHT>
532.402

> <EXACT_MASS>
531.075129406

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8690213765310215

> <JCHEM_AVERAGE_POLARIZABILITY>
49.235062740052754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-({[4-(pyrrolidin-1-yl)butyl]carbamoyl}amino)-1,2-thiazole-4-carboxamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.50090129107568

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.627391591199208

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.827628986439741

> <JCHEM_PKA_STRONGEST_BASIC>
9.831023947860253

> <JCHEM_POLAR_SURFACE_AREA>
109.58

> <JCHEM_REFRACTIVITY>
123.18870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12962

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CP-547632

$$$$