Compound 150
  CheckMol                        TMF02:r0:m0
MF=C28H36N4O2S MW=492.68
 35 41  0 11  1               999 V2000
    0.0000   -0.0000   -0.0000 S   0 00  0  0  0  0  0  0  0  0  0  0
   -0.9888   -1.0661   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7416    1.2824   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3331   -0.4635   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.1940    0.9888   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.6884   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.1743   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    2.0859   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.2979    3.7854   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6309   -2.6266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979   -0.4326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    3.4919   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9133   -3.3374   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -1.1434   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958   -2.5957   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4782   -3.3065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7606   -2.5648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7760   -1.0816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0430   -3.2756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0584   -0.3399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5245   -0.3399   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3254   -2.5339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3409   -1.0507   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5400    1.1434   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451    2.0240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3657    2.0240   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1511    1.5914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    3.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906    1.5914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292    3.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7760    4.8361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966    4.8361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6018    5.7168   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3434    6.8138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    6.8138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2 01  0  1  0  0
  1  3 01  0  1  0  0
  2  4 02  0  1  0  0
  3  5 02  0  2  0  0
  3  6 01  0  1  0  0
  4  7  1  0  0  0  0
  5  8 01  0  1  0  0
  6  9 02  0  1  0  0
  7 10  1  0  1  0  0
  7 11  1  0  1  0  0
  8 12 02  0  1  0  0
 10 13  1  0  1  0  0
 11 14  1  0  1  0  0
 13 15  1  0  1  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  1  0  0
 17 19  1  0  1  0  0
 18 20  1  0  1  0  0
 18 21  1  1  0  0  0
 19 22  1  0  1  0  0
 20 23  1  0  1  0  0
 21 24  1  0  0  0  0
 24 25  1  0  1  0  0
 24 26  1  0  1  0  0
 25 27  2  0  0  0  0
 28 25  1  1  1  0  0
 26 29  2  0  0  0  0
 30 26  1  1  1  0  0
 28 31  1  0  2  0  0
 30 32  1  0  2  0  0
 31 33  1  1  2  0  0
 31 34  1  0  2  0  0
 32 35  1  6  2  0  0
  4  5 01  0  1  0  0
  9 12 01  0  1  0  0
 14 15  1  0  1  0  0
 22 23  1  0  1  0  0
 28 30  1  0  3  0  0
 32 33  1  0  2  0  0
 34 35  1  0  2  0  0
M  END

2D Structure

Lurasidone

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Chemical Name - Lurasidone
Mol Weight - 492.686
Smiles - O=C([C@H]1[C@@H]2[C@H]3C[C@@H]1CC3)N(C[C@H]1[C@H](CN(CC3)CCN3c3nsc4c3cccc4)CCCC1)C2=O

Property Name	Property Value
Mol Name	Lurasidone
Molweight	492.686
Monoisotopic Mass	492.255896
Clogp	3.9243
Clogs	-3.966
H Acceptors	6
Total Surface Area	355.34
Relative Psa	0.19153
Polar Surface Area	84.99
Druglikeness	2.6271
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.51429
Molecular Flexibility	0.44285
Molecular Complexity	0.909
Fragments	1
Non H Atoms	35
Non Ch Atoms	7
Electronegative Atoms	7
Stereo Centers	6
Rotatable Bonds	5
Rings Closures	7
Small Rings	8
Aromatic Rings	2
Aromatic Atoms	9
Sp3 Atoms	20
Symmetric Atoms	2
Amides	1
Amines	1
Alkyl Amines	1
Aromatic Nitrogens	1
Basic Nitrogens	2
Smiles	O=C([C@H]1[C@@H]2[C@H]3C[C@@H]1CC3)N(C[C@H]1[C@H](CN(CC3)CCN3c3nsc4c3cccc4)CCCC1)C2=O
InChIKey	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+
InChI	PQXKDMSYBGKCJA-AEQMUBOASA-N

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1 — Lurasidone | 2 — Lurasidone