
 Conessine analogue, 12d

 76 81  0  0  0  0  0  0  0  0999 V2000
    2.6115   -0.2584   -0.7746 C   0  0  0  0  0
    3.2921    0.5288    0.3452 C   0  0  0  0  0
    3.7070   -0.2667    1.6010 C   0  0  0  0  0
    3.5331   -1.7889    1.5707 C   0  0  0  0  0
    3.2478   -2.1501    3.0187 C   0  0  0  0  0
    2.2698   -1.0525    3.4491 C   0  0  0  0  0
    2.8195    0.2329    2.7677 C   0  0  0  0  0
    3.5992    1.0545    3.8075 C   0  0  0  0  0
    2.7178    1.4843    4.9910 C   0  0  0  0  0
    1.6239    0.4488    5.3722 C   0  0  0  0  0
    2.1161   -0.9679    4.9927 C   0  0  0  0  0
    1.2294   -2.1225    5.5017 C   0  0  0  0  0
    0.2166   -1.7629    6.5388 C   0  0  0  0  0
    0.1230   -0.5628    7.1329 C   0  0  0  0  0
    1.1069    0.5727    6.8490 C   0  0  0  0  0
    0.3871    1.9432    7.0615 C   0  0  0  0  0
   -1.0920    1.8990    6.6581 C   0  0  0  0  0
   -1.8759    0.9351    7.5757 C   0  0  0  0  0
   -1.0065   -0.2439    8.0874 C   0  0  0  0  0
   -3.1624    0.4627    7.0058 N   0  0  0  0  0
   -3.1570   -0.0487    5.6389 C   0  0  0  0  0
   -4.2095    0.2470    7.9170 C   0  0  0  0  0
   -4.0789    0.4389    9.1257 O   0  0  0  0  0
   -5.5380   -0.2559    7.4688 C   0  0  0  0  0
   -6.1975   -1.1731    8.3015 C   0  0  0  0  0
   -7.4536   -1.6768    7.9525 C   0  0  0  0  0
   -8.0658   -1.2644    6.7657 C   0  0  0  0  0
   -7.4281   -0.3213    5.9495 C   0  0  0  0  0
   -6.1772    0.1973    6.3097 C   0  0  0  0  0
   -9.3419   -1.8033    6.3913 C   0  0  0  0  0
  -10.3713   -2.2439    6.0837 N   0  0  0  0  0
    2.2555    0.4617    7.8774 C   0  0  0  0  0
    1.7499    1.0704    2.0482 C   0  0  0  0  0
    2.3495    1.5661    0.8030 N   0  0  0  0  0
    2.9860    2.8718    0.9289 C   0  0  0  0  0
    3.2637   -1.0557   -1.1454 H   0  0  0  0  0
    2.3866    0.3991   -1.6228 H   0  0  0  0  0
    1.6643   -0.7050   -0.4520 H   0  0  0  0  0
    4.1911    0.9793   -0.0968 H   0  0  0  0  0
    4.7586   -0.0420    1.8264 H   0  0  0  0  0
    4.4236   -2.2947    1.1858 H   0  0  0  0  0
    2.6794   -2.1059    0.9643 H   0  0  0  0  0
    4.1724   -2.1182    3.6068 H   0  0  0  0  0
    2.8158   -3.1512    3.1119 H   0  0  0  0  0
    1.2893   -1.2840    3.0101 H   0  0  0  0  0
    4.4307    0.4492    4.1948 H   0  0  0  0  0
    4.0720    1.9397    3.3764 H   0  0  0  0  0
    3.3885    1.6940    5.8289 H   0  0  0  0  0
    2.2360    2.4385    4.7471 H   0  0  0  0  0
    0.7584    0.6549    4.7247 H   0  0  0  0  0
    3.1048   -1.1090    5.4528 H   0  0  0  0  0
    1.8743   -2.9143    5.9042 H   0  0  0  0  0
    0.6826   -2.5821    4.6694 H   0  0  0  0  0
   -0.5052   -2.5408    6.7812 H   0  0  0  0  0
    0.8900    2.7433    6.5091 H   0  0  0  0  0
    0.4432    2.2400    8.1183 H   0  0  0  0  0
   -1.1677    1.6211    5.6022 H   0  0  0  0  0
   -1.5299    2.9017    6.7356 H   0  0  0  0  0
   -2.1291    1.5218    8.4697 H   0  0  0  0  0
   -0.5651    0.0297    9.0546 H   0  0  0  0  0
   -1.6276   -1.1266    8.2838 H   0  0  0  0  0
   -3.3534    0.7856    4.9591 H   0  0  0  0  0
   -3.9047   -0.8295    5.4908 H   0  0  0  0  0
   -2.1854   -0.4844    5.3981 H   0  0  0  0  0
   -5.7315   -1.4934    9.2326 H   0  0  0  0  0
   -7.9454   -2.3884    8.6138 H   0  0  0  0  0
   -7.9043    0.0216    5.0322 H   0  0  0  0  0
   -5.7174    0.9579    5.6843 H   0  0  0  0  0
    2.9054    1.3421    7.8612 H   0  0  0  0  0
    2.8783   -0.4221    7.7033 H   0  0  0  0  0
    1.8685    0.3841    8.9009 H   0  0  0  0  0
    1.3336    1.8796    2.6568 H   0  0  0  0  0
    0.8951    0.4432    1.7667 H   0  0  0  0  0
    3.2405    3.2538   -0.0663 H   0  0  0  0  0
    3.9082    2.8542    1.5146 H   0  0  0  0  0
    2.3022    3.6011    1.3763 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 14  2  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 32  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 19 60  1  0  0  0
 19 61  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 65  1  0  0  0
 26 27  2  0  0  0
 26 66  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 67  1  0  0  0
 29 68  1  0  0  0
 30 31  3  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 33 73  1  0  0  0
 34 35  1  0  0  0
 35 74  1  0  0  0
 35 75  1  0  0  0
 35 76  1  0  0  0
M  END

>  <Chemical Name>
Conessine analogue, 12d

>  <PubChem CID>
25053285

>  <Formula>
C31H41N3O

>  <Molecular Weight>
471.689000

>  <IUPAC Name>


>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C(=O)C6=CC=C(C=C6)C#N)C)CN1C

>  <Isomeric SMILES>
C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C(=O)C6=CC=C(C=C6)C#N)C)CN1C

>  <InChI Std. ID>
InChI=1S/C31H41N3O/c1-20-26-11-12-28-25-10-9-23-17-24(34(4)29(35)22-7-5-21(18-32)6-8-22)13-15-30(23,2)27(25)14-16-31(26,28)19-33(20)3/h5-9,20,24-28H,10-17,19H2,1-4H3/t20-,24-,25+,26+,27-,28-,30-,31-/m0/s1

>  <InChI Key>
BGHMFFCWINSZMO-YTLNYRDXSA-N

