91809202
  -OEChem-09132316003D

 46 49  0     0  0  0  0  0  0999 V2000
    0.3490    1.9566   -1.8284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -4.5352    1.2291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -0.8992   -2.2824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.6309    0.7586 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.0608    0.6575 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    1.1043    2.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    0.0919    2.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.0087   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    1.8682   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    2.6264    0.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -1.3556   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -1.8724   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    0.8714   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.7892   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.3430   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    0.8044   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    2.2202   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -2.1480    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -3.2470   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    2.0126    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147    1.8256    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -3.5087    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -4.0519   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6918    2.1600    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.2206   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -0.0044    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    1.3216   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.8720    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    2.1980   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    1.9733    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    0.6417    2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    0.1083   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918    3.3007   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    1.7172   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -3.6899   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    2.4246    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1033    0.7505    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062    2.3425    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -5.1118    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1389    1.6266    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8376    3.2338    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2304    1.8709    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    1.5140   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    3.0570   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    2.6794    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    0.9444    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6 31  1  0  0  0  0
  6 46  1  0  0  0  0
  7 31  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
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 30 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1C=C(C=N1)N1C(Cl)=C(SC2=CC=CC(C(O)=O)=C2F)C2=CC=C(Cl)C(F)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H15Cl2F2N3O2S/c1-2-8-27-10-11(9-26-27)28-18-13(6-7-14(22)17(18)25)19(20(28)23)31-15-5-3-4-12(16(15)24)21(29)30/h3-7,9-10H,2,8H2,1H3,(H,29,30)

> <INCHI_KEY>
NMDFAQXLJQRHMS-UHFFFAOYSA-N

> <FORMULA>
C21H15Cl2F2N3O2S

> <MOLECULAR_WEIGHT>
482.33

> <EXACT_MASS>
481.0230096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9528879793951437

> <JCHEM_AVERAGE_POLARIZABILITY>
45.9131042873603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2,6-dichloro-7-fluoro-1-(1-propyl-1H-pyrazol-4-yl)-1H-indol-3-yl]sulfanyl}-2-fluorobenzoic acid

> <JCHEM_LOGP>
6.205723012104212

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1840660145004316

> <JCHEM_PKA_STRONGEST_BASIC>
1.3122801792646759

> <JCHEM_POLAR_SURFACE_AREA>
60.050000000000004

> <JCHEM_REFRACTIVITY>
140.29789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl}-2-fluorobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$