
 Naltrindole

 57 64  0  0  0  0  0  0  0  0999 V2000
   -0.4790   -3.6382    0.8180 C   0  0  0  0  0
   -0.2296   -2.9757    2.1427 C   0  0  0  0  0
    0.9358   -3.3559    1.2606 C   0  0  0  0  0
    1.7406   -2.3051    0.5556 C   0  0  0  0  0
    3.0602   -2.1093    1.1629 N   0  0  0  0  0
    3.8598   -1.1752    0.3605 C   0  0  0  0  0
    5.2775   -0.9577    0.9063 C   0  0  0  0  0
    5.2972   -0.7090    2.4283 C   0  0  0  0  0
    6.7183   -0.3391    2.9199 C   0  0  0  0  0
    6.9457   -0.7984    4.3265 C   0  0  0  0  0
    6.0445   -1.4552    5.1426 C   0  0  0  0  0
    4.6380   -1.7611    4.7162 C   0  0  0  0  0
    4.5512   -1.8513    3.1614 C   0  0  0  0  0
    3.0647   -1.7873    2.6228 C   0  0  0  0  0
    2.3626   -0.4262    2.9757 C   0  0  0  0  0
    3.2723    0.7772    2.9466 C   0  0  0  0  0
    4.6285    0.5835    2.7482 C   0  0  0  0  0
    5.5622    1.5779    2.9378 C   0  0  0  0  0
    5.1567    2.8633    3.2136 C   0  0  0  0  0
    3.7923    3.1242    3.3412 C   0  0  0  0  0
    2.8504    2.0787    3.2292 C   0  0  0  0  0
    6.0548    3.8679    3.3966 O   0  0  0  0  0
    6.8568    1.1194    2.8974 O   0  0  0  0  0
    5.1234   -3.1327    2.7921 O   0  0  0  0  0
    6.7177   -1.7617    6.3581 C   0  0  0  0  0
    6.3539   -2.4306    7.5432 C   0  0  0  0  0
    7.2965   -2.5750    8.5683 C   0  0  0  0  0
    8.5828   -2.0597    8.4285 C   0  0  0  0  0
    8.9668   -1.3858    7.2655 C   0  0  0  0  0
    8.0155   -1.2546    6.2467 C   0  0  0  0  0
    8.1190   -0.6516    5.0122 N   0  0  0  0  0
   -0.8121   -4.6701    0.8218 H   0  0  0  0  0
   -0.9013   -3.0404    0.0185 H   0  0  0  0  0
   -0.3930   -3.5577    3.0422 H   0  0  0  0  0
   -0.4976   -1.9297    2.2374 H   0  0  0  0  0
    1.5344   -4.2211    1.5273 H   0  0  0  0  0
    1.1825   -1.3641    0.4839 H   0  0  0  0  0
    1.8817   -2.6585   -0.4741 H   0  0  0  0  0
    3.3495   -0.2080    0.2697 H   0  0  0  0  0
    3.9582   -1.5634   -0.6614 H   0  0  0  0  0
    5.7359   -0.1206    0.3634 H   0  0  0  0  0
    5.8869   -1.8415    0.6752 H   0  0  0  0  0
    7.4953   -0.7640    2.2727 H   0  0  0  0  0
    4.3240   -2.7150    5.1570 H   0  0  0  0  0
    3.9868   -0.9807    5.1224 H   0  0  0  0  0
    2.5193   -2.5916    3.1314 H   0  0  0  0  0
    1.4981   -0.2411    2.3314 H   0  0  0  0  0
    1.9680   -0.5130    3.9967 H   0  0  0  0  0
    3.4570    4.1323    3.5702 H   0  0  0  0  0
    1.7972    2.2937    3.3947 H   0  0  0  0  0
    6.9346    3.4552    3.3097 H   0  0  0  0  0
    5.9597   -3.2426    3.2779 H   0  0  0  0  0
    5.3545   -2.8378    7.6627 H   0  0  0  0  0
    7.0194   -3.0956    9.4815 H   0  0  0  0  0
    9.3006   -2.1821    9.2368 H   0  0  0  0  0
    9.9694   -0.9842    7.1619 H   0  0  0  0  0
    8.9463   -0.1827    4.6685 H   0  0  0  0  0
  1  3  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 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
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 12 45  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 23 18  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 50  1  0  0  0
 22 51  1  0  0  0
 24 52  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
Naltrindole

>  <PubChem CID>
5497186

>  <Formula>
C26H26N2O3

>  <Molecular Weight>
414.505000

>  <IUPAC Name>


>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6

>  <InChI Std. ID>
InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1

>  <InChI Key>
WIYUZYBFCWCCQJ-IFKAHUTRSA-N

