46851313
  -OEChem-05201910453D

 50 53  0     1  0  0  0  0  0999 V2000
   -1.1030    2.9932   -2.1622 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.4265    1.0253 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    1.2085   -1.8438 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -1.8321   -2.0618 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    3.3320    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    1.1444    0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.3399    2.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -0.4252    0.3916 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1708    1.2198    0.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -1.1577    0.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.5313   -0.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3385   -1.9848   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -1.0320   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.1337    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445   -2.2390   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537    0.9566    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    1.4469    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    2.2312    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    1.9751    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    1.4030    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    2.2869   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.1430    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    2.0268   -1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.4548   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -1.9451    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -2.2596   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -2.3944    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -3.0232   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -3.1582    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   -3.4724    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    0.1174   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -2.1684   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -2.6535   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -1.3351    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -0.3568   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -0.1942   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -0.8061    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -2.3285   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -3.1717   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    1.0270    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215    1.6031   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    2.5091    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    0.9066    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    1.1621    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    2.2627   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.2516   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -2.1734    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -3.2665   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -3.5106    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -4.0680    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 46  1  0  0  0  0
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 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
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 13 35  1  0  0  0  0
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 14 37  1  0  0  0  0
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 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
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 23 45  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC=C1NS(=O)(=O)C1=C(F)C=C(Cl)C(=C1)C(=O)N1CCN2CCC[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1

> <INCHI_KEY>
AGPIHNZOZNKRGT-CYBMUJFWSA-N

> <FORMULA>
C20H20ClF2N3O3S

> <MOLECULAR_WEIGHT>
455.9

> <EXACT_MASS>
455.0881967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67894349902099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(8aR)-octahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.074638720342733

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.500058452551492

> <JCHEM_PKA_STRONGEST_BASIC>
8.482784878881603

> <JCHEM_POLAR_SURFACE_AREA>
69.72

> <JCHEM_REFRACTIVITY>
110.26089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-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

$$$$