9811611
  -OEChem-12181917263D

 56 58  0     0  0  0  0  0  0999 V2000
    9.3389   -1.5285    1.0808 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    1.0108   -1.8439 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -2.6926   -0.4041 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445    1.8327   -0.8407 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    1.7805   -1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    0.2992   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    1.4634    2.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312   -1.4980    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234    2.3006    0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    1.6791    0.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.5733   -1.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    0.8427    2.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594   -2.0210    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8248   -2.6549   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117   -3.3347   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346   -3.7494   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4551   -0.4252    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5029    0.7712    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2161    1.3770   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    2.6020   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    1.9013   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    1.2725   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    1.0150    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    0.6239   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -0.0665   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -0.4216   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    1.1347    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.7380   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.5649   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -2.0679    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    0.2350    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -1.0814    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922   -2.2160    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -1.3630    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6990   -2.4760   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1715   -2.9436    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -3.1962   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -4.0933    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1890   -4.7304   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0378   -3.8075   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6488   -0.7726    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4159   -0.0870    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662    1.5410    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703    0.4949    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    0.6300   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615    1.6671   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    3.0226   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678    3.3750    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    2.3765    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    1.8223    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -0.9293   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.7665   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8642   -3.0982    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075    1.0158    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8223    0.5616    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12962

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HXHAJRMTJXHJJZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$