49831257
  -OEChem-05201910303D

 53 57  0     0  0  0  0  0  0999 V2000
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    3.7505    1.7185   -0.3420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -1.4442    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -0.1202   -0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -0.5055    0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    3.8335   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    4.7601    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    4.6844    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    2.3573   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    0.2178    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855    0.0853   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099    1.5728   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    1.7215    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399   -1.5896   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -1.8255   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    0.3815   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7705   -1.5113   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -2.2638   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -2.4942    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -2.5779    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -1.7304   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -1.6449    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -3.7406    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -2.9665    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -3.9702    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    4.1219   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    5.5224   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    4.2219    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    4.3401    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    5.6499    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7638   -0.2855   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878   -0.4545   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6701    1.9845    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3827   -1.9576   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14845

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)

> <INCHI_KEY>
RIJLVEAXPNLDTC-UHFFFAOYSA-N

> <FORMULA>
C21H23N5O3S

> <MOLECULAR_WEIGHT>
425.51

> <EXACT_MASS>
425.152160795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71839629412857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.030079785

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.955544795778017

> <JCHEM_PKA_STRONGEST_BASIC>
3.31753168740293

> <JCHEM_POLAR_SURFACE_AREA>
96.67

> <JCHEM_REFRACTIVITY>
126.11809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 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

$$$$