24780598
  -OEChem-10051722373D

 50 52  0     1  0  0  0  0  0999 V2000
   -4.1447    3.1974   -0.4374 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    0.3709    1.1090 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341   -2.1185    0.5472 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -0.5077    2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613    1.4240    1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -0.7520    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.8185   -0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005   -2.1677   -0.9224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.3609    0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -0.1744    0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -0.6235   -0.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6328   -1.6443   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9985   -1.3129    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904   -2.5815   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -3.1945   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.1097    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.4472    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    2.3340   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    1.0089    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    2.8955   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    2.2331   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    0.7778   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -0.1416   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596   -1.1778    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    0.9446   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -1.1275    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -2.3519    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462    0.9947   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738   -0.0413   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    0.0636   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -2.2451    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -1.1577   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -0.5624    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751   -1.9091    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -3.3766   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -2.0254   -2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -3.8066   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -3.8681   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6836   -1.5893   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    3.8485   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    2.7376   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -0.5095    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -1.2650    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924   -0.9863    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    1.7872   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -2.0292    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.0763    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -2.8822    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    1.8398   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410   -0.0025   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 22  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 39  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 42  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11922

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(NC(=O)NC2=CC=C(Cl)C(=C2O)S(=O)(=O)[C@H]2CCCNC2)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1

> <INCHI_KEY>
NGYNBSHYFOFVLS-LBPRGKRZSA-N

> <FORMULA>
C19H21ClFN3O4S

> <MOLECULAR_WEIGHT>
441.9

> <EXACT_MASS>
441.0925332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9415848121743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-chloro-2-hydroxy-3-[(3S)-piperidine-3-sulfonyl]phenyl}-3-(3-fluoro-2-methylphenyl)urea

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
3.0106685053069464

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.481687214239106

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.342654413196751

> <JCHEM_PKA_STRONGEST_BASIC>
8.223413116136905

> <JCHEM_POLAR_SURFACE_AREA>
107.53

> <JCHEM_REFRACTIVITY>
111.66249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-chloro-2-hydroxy-3-[(3S)-piperidine-3-sulfonyl]phenyl}-3-(3-fluoro-2-methylphenyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$