Mrv1902 01311921422D          

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   -1.6996    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08815

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O

> <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>
PQXKDMSYBGKCJA-CVTJIBDQSA-N

> <FORMULA>
C28H36N4O2S

> <MOLECULAR_WEIGHT>
492.676

> <EXACT_MASS>
492.255897106

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.258770647832364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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[5.2.1.0^{2,6}]decane-3,5-dione

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.556549749333332

> <ALOGPS_LOGS>
-4.80

> <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>
139.33039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08815

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lurasidone

> <SYNONYMS>
Lurasidona; Lurasidone; Lurasidonum

> <PRODUCTS>
Auro-lurasidone; Jamp Lurasidone; Latuda; Lurasidone Hydrochloride; Lurasidone hydrochloride; PMS-lurasidone; Sandoz Lurasidone; Taro-lurasidone

> <SALTS>
Lurasidone hydrochloride

$$$$