Mrv1909 05201914382D          

 30 34  0  0  1  0            999 V2000
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   -1.2779   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1487    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.1740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7987   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14961

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=NC(=N1)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)C1=C(F)C=CC=C1N1N=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+

> <INCHI_KEY>
SQOCEMCKYDVLMM-IYBDPMFKSA-N

> <FORMULA>
C21H22FN7O

> <MOLECULAR_WEIGHT>
407.453

> <EXACT_MASS>
407.186986519

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.762474943182596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3aR,6aS)-5-[2-fluoro-6-(2H-1,2,3-triazol-2-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]-4,6-dimethylpyrimidine

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.1430999999999996

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.992770027121371

> <JCHEM_POLAR_SURFACE_AREA>
80.04

> <JCHEM_REFRACTIVITY>
122.65709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-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

> <DRUGBANK_ID>
DB14961

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Seltorexant

> <SYNONYMS>
JNJ-42847922; Seltorexant

$$$$