
 Zalospirone

 60 65  0  0  0  0  0  0  0  0999 V2000
    2.5568   -1.1370    1.0663 C   0  0  0  0  0
    2.4958   -1.0088   -0.4760 C   0  0  0  0  0
    1.2532   -1.5843   -1.0055 N   0  0  0  0  0
    0.0207   -1.1860   -0.3154 C   0  0  0  0  0
    0.1751   -1.3274    1.2158 C   0  0  0  0  0
    1.3608   -0.6588    1.8019 N   0  0  0  0  0
    1.2198    0.8040    1.7778 C   0  0  0  0  0
    2.1978    1.5161    2.7255 C   0  0  0  0  0
    1.9989    1.1102    4.1912 C   0  0  0  0  0
    3.0171    1.7546    5.1324 C   0  0  0  0  0
    2.8876    3.1954    5.2092 N   0  0  0  0  0
    1.9308    3.8516    5.9845 C   0  0  0  0  0
    1.1542    3.3914    6.7982 O   0  0  0  0  0
    1.9840    5.2593    5.4806 C   0  0  0  0  0
    1.4682    6.5748    6.0723 C   0  0  0  0  0
    1.4997    7.4680    4.8215 C   0  0  0  0  0
    2.6999    7.5359    4.2050 C   0  0  0  0  0
    3.8497    6.8353    4.9273 C   0  0  0  0  0
    3.4959    5.3772    5.2722 C   0  0  0  0  0
    3.7448    4.0865    4.5604 C   0  0  0  0  0
    4.6063    3.8565    3.7342 O   0  0  0  0  0
    3.8965    7.4679    6.3676 C   0  0  0  0  0
    2.5123    7.1699    7.0722 C   0  0  0  0  0
    2.4854    8.6665    7.3605 C   0  0  0  0  0
    3.5936    8.9293    6.6366 C   0  0  0  0  0
    1.1537   -1.5651   -2.3970 C   0  0  0  0  0
    2.2699   -1.4060   -3.1311 N   0  0  0  0  0
    2.1503   -1.4221   -4.4724 C   0  0  0  0  0
    0.9587   -1.5947   -5.1251 C   0  0  0  0  0
   -0.1280   -1.7509   -4.3067 C   0  0  0  0  0
   -0.0555   -1.7354   -2.9625 N   0  0  0  0  0
    2.6887   -2.1992    1.3147 H   0  0  0  0  0
    3.4628   -0.6450    1.4365 H   0  0  0  0  0
    3.3688   -1.5372   -0.8799 H   0  0  0  0  0
    2.5797    0.0473   -0.7619 H   0  0  0  0  0
   -0.2358   -0.1483   -0.5652 H   0  0  0  0  0
   -0.8208   -1.8235   -0.6144 H   0  0  0  0  0
   -0.7379   -0.9740    1.7107 H   0  0  0  0  0
    0.2421   -2.3963    1.4603 H   0  0  0  0  0
    0.2074    1.0771    2.1035 H   0  0  0  0  0
    1.3351    1.2108    0.7668 H   0  0  0  0  0
    2.0353    2.5960    2.6237 H   0  0  0  0  0
    3.2339    1.3299    2.4219 H   0  0  0  0  0
    2.0960    0.0228    4.2905 H   0  0  0  0  0
    0.9812    1.3713    4.5063 H   0  0  0  0  0
    4.0356    1.5011    4.8184 H   0  0  0  0  0
    2.8651    1.3541    6.1413 H   0  0  0  0  0
    1.4623    5.1364    4.5096 H   0  0  0  0  0
    0.4681    6.4947    6.5052 H   0  0  0  0  0
    0.6095    7.9690    4.4599 H   0  0  0  0  0
    2.8727    8.1246    3.3114 H   0  0  0  0  0
    4.8018    6.9440    4.4022 H   0  0  0  0  0
    4.0228    5.1627    6.2225 H   0  0  0  0  0
    4.7693    7.0959    6.9250 H   0  0  0  0  0
    2.6019    6.5316    7.9616 H   0  0  0  0  0
    1.7766    9.2946    7.8936 H   0  0  0  0  0
    4.1267    9.8430    6.3886 H   0  0  0  0  0
    3.0783   -1.2895   -5.0200 H   0  0  0  0  0
    0.8823   -1.6101   -6.2022 H   0  0  0  0  0
   -1.1235   -1.9006   -4.7134 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
Zalospirone

>  <PubChem CID>
163925

>  <Formula>
C24H29N5O2

>  <Molecular Weight>
419.529000

>  <IUPAC Name>


>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCCN2C(=O)C3C4C=CC(C3C2=O)C5C4C=C5)C6=NC=CC=N6

>  <Isomeric SMILES>
C1CN(CCN1CCCCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]5[C@H]4C=C5)C6=NC=CC=N6

>  <InChI Std. ID>
InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+

>  <InChI Key>
AERLHOTUXIJQFV-RCPZPFRWSA-N

