68109743
  -OEChem-05201910523D

 50 52  0     0  0  0  0  0  0999 V2000
    5.3290    2.5789    0.8713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2009   -0.9223   -0.1969 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769   -0.2574   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -2.1187    1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6658   -1.0774    1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9344   -0.1096   -1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    1.4069   -0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    2.6931   -0.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -0.6896   -0.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605   -0.4315   -0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    0.5873    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    1.4154   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    2.6947   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744   -1.9459   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.8663    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.0217   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -0.7830    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -0.5061    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -1.5983   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -1.3149    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    3.9577   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212   -3.3590   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9007   -1.8099    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.9045    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -0.2526   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    0.1963   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -1.0955    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    1.4916    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -2.5428   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328   -1.2359   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    1.5228    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -1.4366    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   -1.7092   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151   -2.2878    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.3783    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    4.2016    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    4.7972   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    3.8756   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825   -3.4539   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6886   -3.6025   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   -4.1051   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647   -2.0658    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921   -0.7839    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627   -2.4736    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    2.9136    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -0.9741   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    0.2623   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0308   -2.9406   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5056   -2.4612   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4923   -3.1977   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15124

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)COC1=NC=C(C=C1Cl)N1N=C(C)C2=C1C=CC(=C2)C(=O)NS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)

> <INCHI_KEY>
RVTSXVZXEGFIPW-UHFFFAOYSA-N

> <FORMULA>
C19H21ClN4O4S

> <MOLECULAR_WEIGHT>
436.91

> <EXACT_MASS>
436.097204

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11454373320067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]-N-methanesulfonyl-3-methyl-1H-indazole-5-carboxamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.6110614733333337

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.126642911894347

> <JCHEM_PKA_STRONGEST_BASIC>
1.3419512349116696

> <JCHEM_POLAR_SURFACE_AREA>
103.17999999999998

> <JCHEM_REFRACTIVITY>
110.75299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 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

$$$$