Mrv1909 05201914432D          

 32 36  0  0  1  0            999 V2000
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   -2.8754    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    2.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0261   -1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4809    3.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    1.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    2.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    1.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
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 21 23  2  0  0  0  0
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 23 24  1  0  0  0  0
  5 25  2  0  0  0  0
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 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15031

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(C(=O)N2CCC[C@@]2(C)C2=NC3=C(N2)C=CC(Cl)=C3C)=C(C=C1)N1N=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1

> <INCHI_KEY>
NBGABHGMJVIVBW-QHCPKHFHSA-N

> <FORMULA>
C23H23ClN6O2

> <MOLECULAR_WEIGHT>
450.93

> <EXACT_MASS>
450.1571017

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60047254022301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2-[(2S)-1-[5-methoxy-2-(2H-1,2,3-triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.0415

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.798645577582247

> <JCHEM_PKA_STRONGEST_BASIC>
5.05780155555774

> <JCHEM_POLAR_SURFACE_AREA>
88.92999999999999

> <JCHEM_REFRACTIVITY>
133.6983

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-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

> <DRUGBANK_ID>
DB15031

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Daridorexant

> <SYNONYMS>
ACT-541468; Nemorexant

> <PRODUCTS>
Quviviq

$$$$