Mrv0541 08221314232D          

 42 47  0  0  1  0            999 V2000
    1.0125    1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    1.2812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5920    2.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4028    0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3433    0.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6091   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    0.9109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7395    1.6570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4554   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -1.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -1.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -0.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    2.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -1.8909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    0.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    2.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    0.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    1.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    0.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    2.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 20 16  1  1  0  0  0
 21  6  1  0  0  0  0
 21 17  1  6  0  0  0
 21 20  1  0  0  0  0
 22  7  2  0  0  0  0
 23  8  2  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  2  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
 30 16  1  0  0  0  0
 31 13  1  0  0  0  0
 31 14  1  0  0  0  0
 31 26  1  0  0  0  0
 32 17  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 27  2  0  0  0  0
 34 28  2  0  0  0  0
 35 23  1  0  0  0  0
 35 29  1  0  0  0  0
 18 37  1  6  0  0  0
 19 38  1  1  0  0  0
 20 39  1  6  0  0  0
 21 40  1  1  0  0  0
 24 41  1  1  0  0  0
 25 42  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000113

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12CC[C@]([H])(C1)[C@]1([H])C(=O)N(C[C@]3([H])CCCC[C@@]3([H])CN3CCN(CC3)C3=NSC4=CC=CC=C34)C(=O)[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N4O2S.ClH/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;1H/t18-,19+,20-,21-,24+,25-;/m0./s1

> <INCHI_KEY>
NEKCRUIRPWNMLK-SCIYSFAVSA-N

> <FORMULA>
C28H37ClN4O2S

> <MOLECULAR_WEIGHT>
529.137

> <EXACT_MASS>
528.232574845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9691481589107401

> <JCHEM_AVERAGE_POLARIZABILITY>
54.523357346224515

> <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 hydrochloride

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.556549749333332

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
0

> <ALOGPS_SOLUBILITY>
7.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000113

> <NAME>
Lurasidone hydrochloride

> <DRUG_DRUGBANK_ID>
DB08815

> <DRUG_NAME>
Lurasidone

> <CAS_NUMBER>
367514-88-3

> <UNII>
O0P4I5851I

$$$$