
 buspirone

 59 62  0  0  0  0  0  0  0  0999 V2000
    6.9703   -4.4204    2.4127 C   0  0  0  0  0
    6.6033   -3.1900    3.2184 C   0  0  0  0  0
    6.2114   -2.1747    2.1519 C   0  0  0  0  0
    5.5818   -2.9988    0.9967 C   0  0  0  0  0
    5.8715   -4.4751    1.3617 C   0  0  0  0  0
    6.2012   -2.6559   -0.3593 C   0  0  0  0  0
    5.8524   -1.2678   -0.8445 C   0  0  0  0  0
    6.5850   -0.7087   -1.6639 O   0  0  0  0  0
    4.6662   -0.7106   -0.3715 N   0  0  0  0  0
    3.7566   -1.3428    0.4741 C   0  0  0  0  0
    2.7106   -0.8189    0.8592 O   0  0  0  0  0
    4.0784   -2.7646    0.8720 C   0  0  0  0  0
    4.3617    0.6634   -0.7651 C   0  0  0  0  0
    4.8143    1.6912    0.2819 C   0  0  0  0  0
    6.3366    1.7328    0.4585 C   0  0  0  0  0
    6.7595    2.8769    1.3867 C   0  0  0  0  0
    8.2088    2.9030    1.6553 N   0  0  0  0  0
    9.0299    3.1549    0.4469 C   0  0  0  0  0
    8.8286    4.5428   -0.1991 C   0  0  0  0  0
    8.9699    5.6262    0.7858 N   0  0  0  0  0
    8.3372    5.4206    2.0979 C   0  0  0  0  0
    8.5390    3.9790    2.6230 C   0  0  0  0  0
    8.7097    6.8922    0.2465 C   0  0  0  0  0
    8.7993    7.0650   -1.0853 N   0  0  0  0  0
    8.5234    8.2844   -1.5842 C   0  0  0  0  0
    8.1610    9.3544   -0.8102 C   0  0  0  0  0
    8.1041    9.0996    0.5342 C   0  0  0  0  0
    8.3703    7.8962    1.0760 N   0  0  0  0  0
    7.0039   -5.3258    3.0250 H   0  0  0  0  0
    7.9490   -4.2889    1.9363 H   0  0  0  0  0
    5.7472   -3.4030    3.8698 H   0  0  0  0  0
    7.4285   -2.8371    3.8434 H   0  0  0  0  0
    5.5360   -1.4208    2.5700 H   0  0  0  0  0
    7.1123   -1.6488    1.8131 H   0  0  0  0  0
    6.1741   -5.0823    0.5021 H   0  0  0  0  0
    4.9840   -4.9504    1.7983 H   0  0  0  0  0
    7.2947   -2.7299   -0.3027 H   0  0  0  0  0
    5.8639   -3.3580   -1.1319 H   0  0  0  0  0
    3.5837   -2.9678    1.8299 H   0  0  0  0  0
    3.6337   -3.4290    0.1209 H   0  0  0  0  0
    3.2784    0.7601   -0.9071 H   0  0  0  0  0
    4.8227    0.8924   -1.7324 H   0  0  0  0  0
    4.3407    1.4798    1.2480 H   0  0  0  0  0
    4.4621    2.6799   -0.0373 H   0  0  0  0  0
    6.7939    1.8562   -0.5287 H   0  0  0  0  0
    6.6916    0.7842    0.8759 H   0  0  0  0  0
    6.2361    2.7399    2.3420 H   0  0  0  0  0
    6.4011    3.8239    0.9679 H   0  0  0  0  0
    8.8731    2.3711   -0.3017 H   0  0  0  0  0
   10.0863    3.0550    0.7330 H   0  0  0  0  0
    9.5834    4.6498   -0.9889 H   0  0  0  0  0
    7.8393    4.5780   -0.6738 H   0  0  0  0  0
    8.7731    6.1035    2.8384 H   0  0  0  0  0
    7.2613    5.6317    2.0422 H   0  0  0  0  0
    9.5902    3.8575    2.9182 H   0  0  0  0  0
    7.9610    3.8411    3.5451 H   0  0  0  0  0
    8.6048    8.3706   -2.6633 H   0  0  0  0  0
    7.9399   10.3253   -1.2277 H   0  0  0  0  0
    7.8323    9.8748    1.2439 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
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 10 11  2  0  0  0
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 13 14  1  0  0  0
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M  END

>  <Chemical Name>
buspirone

>  <PubChem CID>
2477

>  <Formula>
C21H31N5O2

>  <Molecular Weight>
385.512000

>  <IUPAC Name>
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

>  <InChI Key>
QWCRAEMEVRGPNT-UHFFFAOYSA-N

