44182295
  -OEChem-10061700053D

 51 53  0     1  0  0  0  0  0999 V2000
    7.0971    2.4489   -1.3978 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    1.3505    0.2524 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015   -2.2073   -0.1585 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -4.4115   -0.8404 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.4452    2.5433 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    2.4566    1.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    1.5811   -0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    2.4045    0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    1.8591    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -2.2962    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    0.0169    1.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.0307    0.9336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    0.8787   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    1.6901   -2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    0.2866   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    0.3934   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.4618   -0.2372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2828    0.8470    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.1248    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -1.1047    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -2.2553    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -2.2149    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -3.3654   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -3.3453   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    0.5739    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -3.4935    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.2787    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.4064   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    1.8161    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.9439   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    1.6487   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    2.5012   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    1.8494   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -0.4681   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    0.1473   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -0.4811   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    0.0581    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    2.0233   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -0.2357    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5357    0.0889   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    0.3943    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    2.8840    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1339    1.4251    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -4.2776   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    0.5555    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -3.3500    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -4.3530    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   -3.6708   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -0.1128   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    2.3615    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894    0.8072   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 27  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  9 18  1  0  0  0  0
  9 43  1  0  0  0  0
 10 21  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  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 17  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 38  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06309

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CO)CC1(CC1)S(=O)(=O)NC1=C(OC)C=C(F)C(F)=C1NC1=C(F)C=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1

> <INCHI_KEY>
RDSACQWTXKSHJT-NSHDSACASA-N

> <FORMULA>
C19H20F3IN2O5S

> <MOLECULAR_WEIGHT>
572.337

> <EXACT_MASS>
572.008970485

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.38157870465208815

> <JCHEM_AVERAGE_POLARIZABILITY>
46.340403617640376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.5711134836666663

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.701442464356681

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.209700668626857

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9695543191186853

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
116.29469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$