
 CHEMBL141736

 57 63  0  0  0  0  0  0  0  0999 V2000
    1.1139    2.4921   -2.5648 C   0  0  0  0  0
    2.3441    1.8072   -1.9764 C   0  0  0  0  0
    2.2771    1.8132   -0.4344 C   0  0  0  0  0
    3.6768    1.3983    0.2914 N   0  0  0  0  0
    3.8732   -0.0092   -0.2497 C   0  0  0  0  0
    2.8292   -0.8003    0.6776 C   0  0  0  0  0
    2.7798   -0.0607    2.0722 C   0  0  0  0  0
    3.9795    0.7974    1.8332 C   0  0  0  0  0
    4.3224    1.8078    2.8776 C   0  0  0  0  0
    3.3863    2.9241    2.6630 C   0  0  0  0  0
    1.9260    2.4407    2.5378 C   0  0  0  0  0
    1.6159    0.9221    2.5198 C   0  0  0  0  0
    1.2042    0.5671    3.8614 N   0  0  0  0  0
    0.2500    1.3102    4.5538 C   0  0  0  0  0
   -0.2318    1.0012    5.6386 O   0  0  0  0  0
   -0.1591    2.6154    3.8450 C   0  0  0  0  0
    1.1059    3.3625    3.4219 C   0  0  0  0  0
    0.8759    4.5463    2.6066 O   0  0  0  0  0
    2.0447    5.3666    2.2879 C   0  0  0  0  0
    3.0172    4.7914    1.2144 C   0  0  0  0  0
    3.7055    3.6303    1.3680 C   0  0  0  0  0
    4.4491    2.7386    0.3020 C   0  0  0  0  0
    1.8865   -0.5879    4.2570 C   0  0  0  0  0
    1.7539   -1.2845    5.4438 C   0  0  0  0  0
    2.5651   -2.4018    5.6476 C   0  0  0  0  0
    3.4969   -2.7968    4.6774 C   0  0  0  0  0
    3.6315   -2.0837    3.4835 C   0  0  0  0  0
    2.8154   -0.9790    3.2713 C   0  0  0  0  0
    1.1562    2.4725   -3.6583 H   0  0  0  0  0
    1.0501    3.5369   -2.2451 H   0  0  0  0  0
    0.1981    1.9792   -2.2523 H   0  0  0  0  0
    3.2437    2.3132   -2.3389 H   0  0  0  0  0
    2.3451    0.7906   -2.3778 H   0  0  0  0  0
    1.4781    1.1591   -0.0921 H   0  0  0  0  0
    2.0354    2.8397   -0.1795 H   0  0  0  0  0
    3.6712   -0.1120   -1.3119 H   0  0  0  0  0
    4.9144   -0.3212   -0.1008 H   0  0  0  0  0
    1.8351   -0.8502    0.2220 H   0  0  0  0  0
    3.1814   -1.8345    0.7576 H   0  0  0  0  0
    4.8995    0.1941    1.7628 H   0  0  0  0  0
    4.2253    1.3907    3.8867 H   0  0  0  0  0
    5.3675    2.1341    2.7976 H   0  0  0  0  0
    3.5519    3.6112    3.5025 H   0  0  0  0  0
    1.5238    2.7127    1.5692 H   0  0  0  0  0
    0.7313    0.7321    1.8957 H   0  0  0  0  0
   -0.8082    2.3871    2.9925 H   0  0  0  0  0
   -0.7433    3.2358    4.5333 H   0  0  0  0  0
    1.6310    3.6663    4.3364 H   0  0  0  0  0
    1.6427    6.3030    1.8849 H   0  0  0  0  0
    2.5773    5.6286    3.2091 H   0  0  0  0  0
    3.0584    5.3420    0.2770 H   0  0  0  0  0
    4.4168    3.1796   -0.6970 H   0  0  0  0  0
    5.4895    2.5359    0.5726 H   0  0  0  0  0
    1.0402   -0.9890    6.2071 H   0  0  0  0  0
    2.4715   -2.9714    6.5706 H   0  0  0  0  0
    4.1165   -3.6731    4.8617 H   0  0  0  0  0
    4.3621   -2.4152    2.7525 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  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  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 28  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 10 43  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
M  CHG  1   4   1
M  END

>  <Chemical Name>
CHEMBL141736

>  <PubChem CID>
44358937

>  <Formula>
C24H29N2O2+

>  <Molecular Weight>
377.508000

>  <IUPAC Name>
(4aR,5aS,8aS,13aS,15aS,15bR)-6-propyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6-ium-14-one

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC[N+]12CCC34C1CC5C6C3N(C(=O)CC6OCC=C5C2)C7=CC=CC=C47

>  <Isomeric SMILES>
CCC[N+]12CC[C@@]34[C@@H]1C[C@@H]5[C@@H]6[C@@H]3N(C(=O)C[C@@H]6OCC=C5C2)C7=CC=CC=C47

>  <InChI Std. ID>
InChI=1S/C24H29N2O2/c1-2-9-26-10-8-24-17-5-3-4-6-18(17)25-21(27)13-19-22(23(24)25)16(12-20(24)26)15(14-26)7-11-28-19/h3-7,16,19-20,22-23H,2,8-14H2,1H3/q+1/t16-,19-,20-,22-,23-,24+,26?/m0/s1

>  <InChI Key>
ABXGTNGUHIUIPP-HWHTXHROSA-N

