
 TANDOSPIRONE HYDROCHLORIDE

 59 62  0  0  0  0  0  0  0  0999 V2000
    3.6162    2.8607    2.7209 C   0  0  0  0  0
    2.2749    2.1641    2.4831 C   0  0  0  0  0
    2.0576    1.3714    3.7868 C   0  0  0  0  0
    2.6466    2.3356    4.8179 C   0  0  0  0  0
    4.0133    2.3832    4.1311 C   0  0  0  0  0
    4.3963    0.8855    4.1348 C   0  0  0  0  0
    3.0424    0.1865    3.8972 C   0  0  0  0  0
    3.2971   -0.6115    2.6500 C   0  0  0  0  0
    2.4536   -1.2987    2.0941 O   0  0  0  0  0
    4.5530   -0.4604    2.1906 N   0  0  0  0  0
    5.2319    0.3822    2.9907 C   0  0  0  0  0
    6.3918    0.7118    2.7935 O   0  0  0  0  0
    5.0823   -1.0734    0.9785 C   0  0  0  0  0
    5.1054   -2.6059    1.0741 C   0  0  0  0  0
    5.6536   -3.2197   -0.2226 C   0  0  0  0  0
    5.7008   -4.7524   -0.1309 C   0  0  0  0  0
    6.1246   -5.3946   -1.4005 N   0  0  0  0  0
    7.4632   -5.0131   -1.8999 C   0  0  0  0  0
    8.5815   -5.5129   -0.9786 C   0  0  0  0  0
    8.4486   -6.9460   -0.7298 N   0  0  0  0  0
    7.1231   -7.4537   -0.3883 C   0  0  0  0  0
    6.0498   -6.8687   -1.3259 C   0  0  0  0  0
    9.5891   -7.6318   -0.1961 C   0  0  0  0  0
    9.4378   -8.8262    0.4456 N   0  0  0  0  0
   10.5061   -9.4811    0.9708 C   0  0  0  0  0
   11.7820   -8.9372    0.8491 C   0  0  0  0  0
   11.9274   -7.7219    0.1865 C   0  0  0  0  0
   10.8351   -7.0922   -0.3183 N   0  0  0  0  0
    1.1160    6.1946    0.7643 Cl  0  0  0  0  0
    3.4391    3.9596    2.7530 H   0  0  0  0  0
    4.3829    2.6600    1.9431 H   0  0  0  0  0
    2.2380    1.5408    1.5649 H   0  0  0  0  0
    1.4838    2.9431    2.4004 H   0  0  0  0  0
    1.0019    1.0438    3.8970 H   0  0  0  0  0
    2.1295    3.3227    4.8468 H   0  0  0  0  0
    2.6807    1.9177    5.8505 H   0  0  0  0  0
    4.8127    3.0181    4.5691 H   0  0  0  0  0
    4.8141    0.5832    5.1215 H   0  0  0  0  0
    2.7901   -0.4637    4.7649 H   0  0  0  0  0
    6.1214   -0.7234    0.7908 H   0  0  0  0  0
    4.4583   -0.7569    0.1146 H   0  0  0  0  0
    4.0803   -2.9954    1.2459 H   0  0  0  0  0
    5.7474   -2.9051    1.9317 H   0  0  0  0  0
    6.6748   -2.8181   -0.3865 H   0  0  0  0  0
    5.0025   -2.9248   -1.0743 H   0  0  0  0  0
    4.6724   -5.1046    0.1076 H   0  0  0  0  0
    6.3603   -5.0360    0.7142 H   0  0  0  0  0
    7.5456   -3.9200   -2.0600 H   0  0  0  0  0
    7.6109   -5.4693   -2.9046 H   0  0  0  0  0
    9.5508   -5.2762   -1.4676 H   0  0  0  0  0
    8.5466   -4.9719   -0.0090 H   0  0  0  0  0
    7.0839   -8.5610   -0.4807 H   0  0  0  0  0
    6.8991   -7.1980    0.6682 H   0  0  0  0  0
    5.0380   -7.2000   -1.0059 H   0  0  0  0  0
    6.2104   -7.2848   -2.3460 H   0  0  0  0  0
   10.3628  -10.4230    1.4833 H   0  0  0  0  0
   12.6427   -9.4483    1.2609 H   0  0  0  0  0
   12.9069   -7.2766    0.0739 H   0  0  0  0  0
    1.5142    5.6122   -0.4165 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
TANDOSPIRONE HYDROCHLORIDE

>  <PubChem CID>
13422623

>  <Formula>
C21H30ClN5O2

>  <Molecular Weight>
419.954000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2CC1C3C2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.Cl

>  <Isomeric SMILES>
C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.Cl

>  <InChI Std. ID>
InChI=1S/C21H29N5O2.ClH/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21;/h3,6-7,15-18H,1-2,4-5,8-14H2;1H/t15-,16+,17+,18-;

>  <InChI Key>
ACVFJYKNBOHIMH-DPFKZJTMSA-N

