10479502
  -OEChem-10051722413D

 46 48  0     0  0  0  0  0  0999 V2000
    4.2326    2.5232   -0.4349 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376   -2.6379   -0.5845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -0.5475   -1.3251 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9697   -1.8025    0.0873 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -1.9022   -1.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633    0.1590   -2.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -1.4422   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    1.8321    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -0.4832    0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -1.1598    2.3997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    0.0596   -0.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -0.2518   -0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -1.0281    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -0.9730   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -0.6668    2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -0.6130    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    0.4369   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -0.1405   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.7623   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.6172   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    2.5201   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    1.9475   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.6697   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -0.0470    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095   -1.0695   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838    1.2066    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0560   -0.8338    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    1.4423    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663    0.4221    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -2.1170    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -0.6074    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   -0.4961   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323   -2.0577   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.4203    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -1.1121    3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493   -1.0179    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    0.4765    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9553   -0.8839    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    3.5581    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859    2.6040    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.8993   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -1.8056   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -1.1854   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366    2.0542    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8518    2.4197    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5147    0.6056    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 42  1  0  0  0  0
  8 23  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 38  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 41  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12135

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(C(Cl)=CC=C1NC(=O)NC1=C(Cl)C(F)=CC=C1)S(=O)(=O)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)

> <INCHI_KEY>
YQYFEGTYCUQBEI-UHFFFAOYSA-N

> <FORMULA>
C17H17Cl2FN4O4S

> <MOLECULAR_WEIGHT>
463.31

> <EXACT_MASS>
462.0331598

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.089877556868274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-chloro-2-hydroxy-3-(piperazine-1-sulfonyl)phenyl]-3-(2-chloro-3-fluorophenyl)urea

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.6431637738696387

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.698973857840583

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.783469785401083

> <JCHEM_PKA_STRONGEST_BASIC>
7.181998961592684

> <JCHEM_POLAR_SURFACE_AREA>
110.77

> <JCHEM_REFRACTIVITY>
110.56639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-chloro-2-hydroxy-3-(piperazine-1-sulfonyl)phenyl]-3-(2-chloro-3-fluorophenyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$