
 AC1O72D3

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.5671   -0.3577    0.0841 C   0  0  0  0  0
    2.2920    0.6621   -0.9913 C   0  0  0  0  0
    3.1491    1.7655   -0.6942 O   0  0  0  0  0
    4.3260    1.2560   -0.0301 C   0  0  0  0  0
    4.0708   -0.2220    0.2760 C   0  0  0  0  0
    4.5355   -0.6741    1.6657 C   0  0  0  0  0
    5.6976    0.0922    2.1331 N   0  0  0  0  0
    5.4092    1.4713    2.2070 C   0  0  0  0  0
    5.9324    2.2534    3.2408 C   0  0  0  0  0
    5.6801    3.6260    3.2862 C   0  0  0  0  0
    4.9332    4.2314    2.2783 C   0  0  0  0  0
    4.4543    3.4683    1.2145 C   0  0  0  0  0
    4.6926    2.0878    1.1696 C   0  0  0  0  0
    4.8719   -2.1590    1.6721 C   0  0  0  0  0
    6.0859   -2.6333    1.1469 C   0  0  0  0  0
    6.3742   -3.9989    1.1373 C   0  0  0  0  0
    5.4513   -4.9090    1.6467 C   0  0  0  0  0
    4.2401   -4.4557    2.1656 C   0  0  0  0  0
    3.9505   -3.0895    2.1777 C   0  0  0  0  0
    2.2537   -1.3666   -0.1982 H   0  0  0  0  0
    2.0302   -0.0740    0.9974 H   0  0  0  0  0
    1.2508    0.9948   -1.0029 H   0  0  0  0  0
    2.5520    0.2798   -1.9843 H   0  0  0  0  0
    5.1545    1.3392   -0.7459 H   0  0  0  0  0
    4.5652   -0.8084   -0.5122 H   0  0  0  0  0
    3.7337   -0.5172    2.4023 H   0  0  0  0  0
    6.0279   -0.2612    3.0291 H   0  0  0  0  0
    6.5334    1.8003    4.0238 H   0  0  0  0  0
    6.0768    4.2237    4.1023 H   0  0  0  0  0
    4.7460    5.3016    2.3055 H   0  0  0  0  0
    3.9116    3.9539    0.4062 H   0  0  0  0  0
    6.8154   -1.9324    0.7439 H   0  0  0  0  0
    7.3193   -4.3503    0.7317 H   0  0  0  0  0
    5.6757   -5.9728    1.6384 H   0  0  0  0  0
    3.5196   -5.1673    2.5608 H   0  0  0  0  0
    2.9978   -2.7576    2.5847 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
AC1O72D3

>  <PubChem CID>
6542563

>  <Formula>
C17H17NO

>  <Molecular Weight>
251.329000

>  <IUPAC Name>
(3aS,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1COC2C1C(NC3=CC=CC=C23)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CO[C@H]2[C@@H]1[C@H](NC3=CC=CC=C23)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H17NO/c1-2-6-12(7-3-1)16-14-10-11-19-17(14)13-8-4-5-9-15(13)18-16/h1-9,14,16-18H,10-11H2/t14-,16+,17+/m0/s1

>  <InChI Key>
LZVNOMSZAGXFQZ-USXIJHARSA-N

