
 Cebranopadol

 55 59  0  0  0  0  0  0  0  0999 V2000
    2.4455   -1.3118    0.6991 C   0  0  0  0  0
    3.1422   -0.0782    1.0844 N   0  0  0  0  0
    4.5300   -0.4333    1.4136 C   0  0  0  0  0
    3.0000    1.0727    0.1208 C   0  0  0  0  0
    3.7433    2.3058    0.7768 C   0  0  0  0  0
    3.1687    3.6559    0.3468 C   0  0  0  0  0
    1.7300    3.8518    0.8810 C   0  0  0  0  0
    1.0332    2.4909    1.0906 C   0  0  0  0  0
    1.4815    1.5099    0.0018 C   0  0  0  0  0
    1.7163    4.6923    2.1320 C   0  0  0  0  0
    1.0388    5.8812    2.3121 C   0  0  0  0  0
    0.2057    6.4438    1.2205 C   0  0  0  0  0
   -0.1378    5.3110    0.2425 C   0  0  0  0  0
    1.0437    4.5982   -0.1636 O   0  0  0  0  0
    1.3400    6.3721    3.6079 C   0  0  0  0  0
    2.1868    5.4342    4.2065 C   0  0  0  0  0
    2.3810    4.4149    3.2974 N   0  0  0  0  0
    2.6991    5.5937    5.5010 C   0  0  0  0  0
    2.3388    6.7500    6.1981 C   0  0  0  0  0
    1.4993    7.6925    5.6171 C   0  0  0  0  0
    0.9867    7.5262    4.3309 C   0  0  0  0  0
    1.1755    8.7935    6.3100 F   0  0  0  0  0
    3.5530    0.7259   -1.2946 C   0  0  0  0  0
    2.7209    0.1518   -2.2797 C   0  0  0  0  0
    3.1966   -0.1620   -3.5574 C   0  0  0  0  0
    4.5253    0.0758   -3.8846 C   0  0  0  0  0
    5.3784    0.6148   -2.9300 C   0  0  0  0  0
    4.9000    0.9286   -1.6525 C   0  0  0  0  0
    1.3731   -1.1703    0.5525 H   0  0  0  0  0
    2.5219   -2.0514    1.5060 H   0  0  0  0  0
    2.8658   -1.7719   -0.2014 H   0  0  0  0  0
    4.5451   -1.1910    2.2068 H   0  0  0  0  0
    5.0963    0.4107    1.8165 H   0  0  0  0  0
    5.0750   -0.8443    0.5577 H   0  0  0  0  0
    4.8195    2.3101    0.5910 H   0  0  0  0  0
    3.6560    2.2465    1.8703 H   0  0  0  0  0
    3.1911    3.7229   -0.7490 H   0  0  0  0  0
    3.8257    4.4609    0.7007 H   0  0  0  0  0
   -0.0558    2.5966    1.0361 H   0  0  0  0  0
    1.2559    2.0638    2.0763 H   0  0  0  0  0
    0.7991    0.6565    0.0025 H   0  0  0  0  0
    1.3059    2.0017   -0.9658 H   0  0  0  0  0
   -0.7102    6.9007    1.6084 H   0  0  0  0  0
    0.7856    7.2158    0.7015 H   0  0  0  0  0
   -0.8631    4.6141    0.6771 H   0  0  0  0  0
   -0.5939    5.7329   -0.6590 H   0  0  0  0  0
    2.9518    3.5995    3.4720 H   0  0  0  0  0
    3.3564    4.8554    5.9483 H   0  0  0  0  0
    2.7154    6.9232    7.2017 H   0  0  0  0  0
    0.3380    8.2831    3.9049 H   0  0  0  0  0
    1.6775   -0.0690   -2.0669 H   0  0  0  0  0
    2.5244   -0.5938   -4.2944 H   0  0  0  0  0
    4.8970   -0.1655   -4.8764 H   0  0  0  0  0
    6.4231    0.7906   -3.1735 H   0  0  0  0  0
    5.6234    1.3204   -0.9451 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  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 23  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  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 14  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  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 55  1  0  0  0
M  END

>  <Chemical Name>
Cebranopadol

>  <PubChem CID>
11848225

>  <Formula>
C24H27FN2O

>  <Molecular Weight>
378.491000

>  <IUPAC Name>
6-fluoro-N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)C1(CCC2(CC1)C3=C(CCO2)C4=C(N3)C=CC(=C4)F)C5=CC=CC=C5

>  <Isomeric SMILES>
CN(C)C1(CCC2(CC1)C3=C(CCO2)C4=C(N3)C=CC(=C4)F)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3

>  <InChI Key>
CSMVOZKEWSOFER-UHFFFAOYSA-N

