9863672
  -OEChem-10051723433D

 40 42  0     1  0  0  0  0  0999 V2000
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   -0.3226    1.7165   -1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9767   -0.4703    0.0757 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    0.2857    0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148    1.1531   -0.4210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0916   -0.5451    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    0.8638    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -1.7475    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -1.4660    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    0.9988   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -0.2477   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -0.0352   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -1.4779   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -1.1336   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -2.5601   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    1.2103    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.3921   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -0.9091    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    1.3139    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    2.2043   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13165

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CNCCCN1S(=O)(=O)C1=C2C(F)=CN=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/m0/s1

> <INCHI_KEY>
QSKQVZWVLOIIEV-NSHDSACASA-N

> <FORMULA>
C15H18FN3O2S

> <MOLECULAR_WEIGHT>
323.39

> <EXACT_MASS>
323.110376169

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25479700495837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-fluoro-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.8817413883333332

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.20426528356289

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
82.55859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-fluoro-5-[(2S)-2-methyl-1,4-diazepan-1-ylsulfonyl]isoquinoline

> <JCHEM_VEBER_RULE>
0

$$$$