
 Suvorexant

 55 59  0  0  0  0  0  0  0  0999 V2000
    2.4356    0.9317    1.2225 C   0  0  0  0  0
    3.9653    0.9934    1.1302 C   0  0  0  0  0
    4.5983   -0.3158    1.6190 C   0  0  0  0  0
    6.0973   -0.1673    1.8997 C   0  0  0  0  0
    6.8670    0.0737    0.6898 N   0  0  0  0  0
    7.0503    1.4423    0.2351 C   0  0  0  0  0
    5.7532    2.2024   -0.0955 C   0  0  0  0  0
    4.5007    1.4212   -0.1833 N   0  0  0  0  0
    3.9504    0.8976   -1.3804 C   0  0  0  0  0
    2.9312    0.2139   -1.4001 O   0  0  0  0  0
    4.4940    1.3366   -2.6996 C   0  0  0  0  0
    4.8849    0.5143   -3.7727 C   0  0  0  0  0
    5.4440    1.1297   -4.9210 C   0  0  0  0  0
    5.5665    2.5154   -5.0293 C   0  0  0  0  0
    5.0791    3.3350   -4.0198 C   0  0  0  0  0
    4.5174    2.7387   -2.8858 C   0  0  0  0  0
    5.2342    4.8231   -4.0977 C   0  0  0  0  0
    4.7130   -0.9019   -3.8411 N   0  0  0  0  0
    4.1210   -1.6712   -2.8990 N   0  0  0  0  0
    3.9464   -2.8345   -3.5261 C   0  0  0  0  0
    4.5456   -2.7920   -4.7816 C   0  0  0  0  0
    5.0766   -1.5872   -4.9821 N   0  0  0  0  0
    7.0635   -0.9165   -0.2094 C   0  0  0  0  0
    7.4765   -0.8163   -1.4570 N   0  0  0  0  0
    7.5239   -2.1128   -1.8936 C   0  0  0  0  0
    7.1458   -2.9629   -0.8707 C   0  0  0  0  0
    6.8542   -2.2012    0.2169 O   0  0  0  0  0
    7.0850   -4.3488   -0.9665 C   0  0  0  0  0
    7.4339   -4.8764   -2.2152 C   0  0  0  0  0
    7.8133   -4.0429   -3.2767 C   0  0  0  0  0
    7.8729   -2.6512   -3.1368 C   0  0  0  0  0
    8.2054   -4.7499   -4.7984 Cl  0  0  0  0  0
    1.9732    1.7980    0.7389 H   0  0  0  0  0
    2.1231    0.9282    2.2732 H   0  0  0  0  0
    2.0288    0.0196    0.7756 H   0  0  0  0  0
    4.2429    1.7843    1.8409 H   0  0  0  0  0
    4.4162   -1.1189    0.8957 H   0  0  0  0  0
    4.1153   -0.6179    2.5568 H   0  0  0  0  0
    6.2608    0.6523    2.6116 H   0  0  0  0  0
    6.4645   -1.0680    2.4087 H   0  0  0  0  0
    7.5892    2.0029    1.0121 H   0  0  0  0  0
    7.7156    1.4925   -0.6360 H   0  0  0  0  0
    5.5910    2.9724    0.6708 H   0  0  0  0  0
    5.9482    2.7711   -1.0013 H   0  0  0  0  0
    5.7859    0.5322   -5.7661 H   0  0  0  0  0
    6.0197    2.9409   -5.9219 H   0  0  0  0  0
    4.1102    3.3811   -2.1047 H   0  0  0  0  0
    4.4277    5.3304   -3.5589 H   0  0  0  0  0
    5.2058    5.1674   -5.1362 H   0  0  0  0  0
    6.1920    5.1159   -3.6546 H   0  0  0  0  0
    3.4108   -3.6399   -3.0428 H   0  0  0  0  0
    4.6251   -3.5538   -5.5448 H   0  0  0  0  0
    6.7876   -4.9654   -0.1310 H   0  0  0  0  0
    7.4041   -5.9546   -2.3568 H   0  0  0  0  0
    8.1538   -2.0025   -3.9578 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 23 27  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 31  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
Suvorexant

>  <PubChem CID>
24965990

>  <Formula>
C23H23ClN6O2

>  <Molecular Weight>
450.927000

>  <IUPAC Name>
[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl

>  <Isomeric SMILES>
C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl

>  <InChI Std. ID>
InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1

>  <InChI Key>
JYTNQNCOQXFQPK-MRXNPFEDSA-N

