
 TAN-67

 50 54  0  0  0  0  0  0  0  0999 V2000
    1.7080    0.7149   -1.3990 C   0  0  0  0  0
    3.0280    1.1635   -0.9634 N   0  0  0  0  0
    3.3499    0.6654    0.3708 C   0  0  0  0  0
    4.7953    1.0157    0.7296 C   0  0  0  0  0
    5.1154    2.5422    0.5907 C   0  0  0  0  0
    6.2224    2.6716   -0.5017 C   0  0  0  0  0
    6.4492    4.0698   -1.0182 C   0  0  0  0  0
    7.6566    4.2977   -1.5944 N   0  0  0  0  0
    7.9218    5.5208   -2.0845 C   0  0  0  0  0
    9.1599    5.7750   -2.6599 C   0  0  0  0  0
    9.4878    7.0326   -3.1758 C   0  0  0  0  0
    8.5597    8.0660   -3.1208 C   0  0  0  0  0
    7.3092    7.8373   -2.5504 C   0  0  0  0  0
    6.9856    6.5705   -2.0314 C   0  0  0  0  0
    5.7431    6.3083   -1.4423 C   0  0  0  0  0
    5.4577    5.0404   -0.9288 C   0  0  0  0  0
    4.1544    4.7924   -0.2258 C   0  0  0  0  0
    3.8538    3.3138    0.0872 C   0  0  0  0  0
    3.1874    2.6153   -1.1183 C   0  0  0  0  0
    5.5244    3.0799    1.9887 C   0  0  0  0  0
    4.6186    2.9874    3.0691 C   0  0  0  0  0
    4.9554    3.4727    4.3326 C   0  0  0  0  0
    6.1883    4.0592    4.5630 C   0  0  0  0  0
    7.1007    4.1567    3.5184 C   0  0  0  0  0
    6.7742    3.6698    2.2471 C   0  0  0  0  0
    4.0866    3.3864    5.3810 O   0  0  0  0  0
    0.9105    1.1163   -0.7630 H   0  0  0  0  0
    1.6438   -0.3787   -1.3806 H   0  0  0  0  0
    1.5164    1.0235   -2.4327 H   0  0  0  0  0
    3.2553   -0.4276    0.3940 H   0  0  0  0  0
    2.6562    1.0568    1.1253 H   0  0  0  0  0
    5.4586    0.4258    0.0815 H   0  0  0  0  0
    5.0028    0.6414    1.7402 H   0  0  0  0  0
    5.9521    2.0712   -1.3812 H   0  0  0  0  0
    7.1704    2.2530   -0.1395 H   0  0  0  0  0
    9.8906    4.9710   -2.7041 H   0  0  0  0  0
   10.4672    7.1983   -3.6166 H   0  0  0  0  0
    8.8083    9.0463   -3.5188 H   0  0  0  0  0
    6.5888    8.6507   -2.5089 H   0  0  0  0  0
    4.9991    7.0983   -1.3688 H   0  0  0  0  0
    4.1832    5.3510    0.7192 H   0  0  0  0  0
    3.3329    5.2175   -0.8162 H   0  0  0  0  0
    3.0855    3.3289    0.8730 H   0  0  0  0  0
    2.2145    3.1000   -1.2802 H   0  0  0  0  0
    3.7618    2.7914   -2.0353 H   0  0  0  0  0
    3.6462    2.5279    2.9218 H   0  0  0  0  0
    6.4401    4.4355    5.5500 H   0  0  0  0  0
    8.0725    4.6132    3.6879 H   0  0  0  0  0
    7.5315    3.7756    1.4739 H   0  0  0  0  0
    3.2822    2.9342    5.0827 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 18  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
TAN-67

>  <PubChem CID>
9950038

>  <Formula>
C23H24N2O

>  <Molecular Weight>
344.458000

>  <IUPAC Name>
3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC2(CC3=NC4=CC=CC=C4C=C3CC2C1)C5=CC(=CC=C5)O

>  <Isomeric SMILES>
CN1CC[C@@]2(CC3=NC4=CC=CC=C4C=C3C[C@H]2C1)C5=CC(=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23+/m0/s1

>  <InChI Key>
LEPBHAAYNPPRRA-WMZHIEFXSA-N

