Mrv0541 04281318202D          

 35 41  0  0  1  0            999 V2000
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   -0.7762   -1.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8965   -2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9420    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    1.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9954    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB08815

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1

> <INCHI_KEY>
InChIKey=PQXKDMSYBGKCJA-CVTJIBDQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.19898009601032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
492.255897106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H36N4O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0²,⁶]decane-3,5-dione

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.556549749333332

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
492.676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.496545558673262

> <JCHEM_POLAR_SURFACE_AREA>
56.75000000000001

> <JCHEM_REFRACTIVITY>
139.3304

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lurasidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08815

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lurasidone

> <BRANDS>
Latuda 

> <SALTS>
Lurasidone Hydrochloride 

$$$$