11527519
  -OEChem-05201910353D

 54 56  0     0  0  0  0  0  0999 V2000
   -6.0890    0.0054   -2.5425 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.2568    2.5747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -2.3575   -2.4207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    0.8787    0.2117 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    0.5665    1.5052 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570   -0.9256   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118    0.0916    1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    2.1005   -0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    4.1796   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.1528   -0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    2.2315    1.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -0.1314   -1.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -5.1891    2.8574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    1.2705    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    3.3156    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    1.8917    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    2.4999    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    0.4608    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    2.3907   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.7714    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    2.7013    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    3.3174    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    1.1465    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705    3.1009   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.3944   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    2.3486   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    0.9954   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -1.5311   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -2.1964   -2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409   -1.7434   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -2.0889   -3.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -2.6611    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -1.6496   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -3.4851    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -2.4735   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -3.3913   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -4.4254    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    2.9651    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    4.3576    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -0.4161    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    3.0296   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    3.5834   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    1.5997    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    0.2976   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    4.1540   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    2.8337   -2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -1.7418   -3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -3.2493   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.0424   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -2.5847   -4.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -2.5599   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -2.7259    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.9507   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -4.0333   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14929

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)NS(=O)(=O)C1=CC(Cl)=C(NC(=O)CC2=CC=C(Br)C(OC3=CC(=CC(Cl)=C3)C#N)=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)

> <INCHI_KEY>
ULTDEARCBRNRGR-UHFFFAOYSA-N

> <FORMULA>
C24H17BrCl2FN3O5S

> <MOLECULAR_WEIGHT>
629.28

> <EXACT_MASS>
626.943338

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
54.82953492265043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetamido}-3-chlorobenzenesulfonyl)propanamide

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.816398210999999

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.220492141080584

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2416983381980518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.773591436453293

> <JCHEM_POLAR_SURFACE_AREA>
125.36000000000001

> <JCHEM_REFRACTIVITY>
141.40479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$