
 WIN-51708

 66 72  0  0  0  0  0  0  0  0999 V2000
    2.1938   -0.7773    1.5384 C   0  0  0  0  0
    2.8157   -0.4680    0.1397 C   0  0  0  0  0
    1.9514   -1.2436   -0.9150 C   0  0  0  0  0
    2.1129   -2.8489   -0.8764 C   0  0  0  0  0
    3.5832   -3.3613   -1.1674 C   0  0  0  0  0
    4.4774   -2.5277   -0.0416 C   0  0  0  0  0
    4.2269   -1.0150   -0.1009 C   0  0  0  0  0
    5.1132   -0.0620    0.7059 C   0  0  0  0  0
    4.7228    1.2411    0.0249 C   0  0  0  0  0
    3.1762    1.1759    0.0288 C   0  0  0  0  0
    2.8203    1.9395    1.2016 C   0  0  0  0  0
    2.5270    2.5688    2.1682 C   0  0  0  0  0
    2.6285    1.7441   -1.1411 O   0  0  0  0  0
    5.9873   -2.6416   -0.2524 C   0  0  0  0  0
    6.2487   -3.3882   -1.4913 C   0  0  0  0  0
    5.5734   -4.7341   -1.3649 C   0  0  0  0  0
    4.0631   -5.0153   -1.1607 C   0  0  0  0  0
    4.2140   -6.5516   -2.1126 C   0  0  0  0  0
    5.6483   -7.1728   -2.5473 C   0  0  0  0  0
    6.0777   -8.2708   -3.2309 C   0  0  0  0  0
    7.4370   -8.3452   -3.6532 N   0  0  0  0  0
    8.2230   -9.3270   -4.2610 C   0  0  0  0  0
    8.1345  -10.7040   -4.4331 C   0  0  0  0  0
    9.2433  -11.3556   -5.0289 C   0  0  0  0  0
   10.3546  -10.6434   -5.4908 C   0  0  0  0  0
   10.4150   -9.2640   -5.3506 C   0  0  0  0  0
    9.3660   -8.6035   -4.6754 C   0  0  0  0  0
    9.3429   -7.3198   -4.2632 N   0  0  0  0  0
    8.2845   -7.2813   -3.4456 C   0  0  0  0  0
    8.0581   -6.4221   -2.4388 N   0  0  0  0  0
    6.8638   -6.4747   -1.9460 C   0  0  0  0  0
    6.5302   -5.7097   -0.7329 C   0  0  0  0  0
    2.9473   -5.6079   -0.2986 C   0  0  0  0  0
    2.8146   -0.4365    2.3752 H   0  0  0  0  0
    2.0159   -1.8352    1.7073 H   0  0  0  0  0
    1.2240   -0.2788    1.6263 H   0  0  0  0  0
    0.8860   -1.0097   -0.7610 H   0  0  0  0  0
    2.2017   -0.9109   -1.9327 H   0  0  0  0  0
    1.7850   -3.1760    0.1021 H   0  0  0  0  0
    1.4292   -3.2861   -1.6004 H   0  0  0  0  0
    3.8078   -2.9841   -2.1829 H   0  0  0  0  0
    4.2280   -2.9114    0.9497 H   0  0  0  0  0
    4.4425   -0.7980   -1.1566 H   0  0  0  0  0
    6.1963   -0.1996    0.6456 H   0  0  0  0  0
    4.8659   -0.0656    1.7777 H   0  0  0  0  0
    5.1204    1.2745   -1.0009 H   0  0  0  0  0
    5.1485    2.1039    0.5490 H   0  0  0  0  0
    2.2592    3.1391    3.0273 H   0  0  0  0  0
    2.9948    1.2617   -1.8990 H   0  0  0  0  0
    6.4836   -3.0834    0.6276 H   0  0  0  0  0
    6.4986   -1.6881   -0.4473 H   0  0  0  0  0
    5.8831   -2.8389   -2.3629 H   0  0  0  0  0
    7.3285   -3.4875   -1.6736 H   0  0  0  0  0
    5.5801   -4.8347   -2.4497 H   0  0  0  0  0
    3.5285   -6.5325   -2.9303 H   0  0  0  0  0
    3.9370   -7.3395   -1.4387 H   0  0  0  0  0
    5.4170   -9.0591   -3.5743 H   0  0  0  0  0
    7.3000  -11.2847   -4.0597 H   0  0  0  0  0
    9.2460  -12.4444   -5.1153 H   0  0  0  0  0
   11.1991  -11.1690   -5.9388 H   0  0  0  0  0
   11.2797   -8.6955   -5.6671 H   0  0  0  0  0
    6.0938   -6.3558    0.0374 H   0  0  0  0  0
    7.4463   -5.2496   -0.3275 H   0  0  0  0  0
    3.0513   -6.6154    0.0901 H   0  0  0  0  0
    2.0412   -5.6688   -0.9961 H   0  0  0  0  0
    2.5787   -5.0069    0.5597 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  3  0  0  0
 12 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  2  0  0  0
 19 31  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
WIN-51708

>  <PubChem CID>
9803245

>  <Formula>
C29H33N3O

>  <Molecular Weight>
439.603000

>  <IUPAC Name>


>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC12CCC3C(C1CCC2(C#C)O)CCC4C3(CC5=CN6C7=CC=CC=C7N=C6N=C5C4)C

>  <Isomeric SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@]3(CC5=CN6C7=CC=CC=C7N=C6N=C5C4)C

>  <InChI Std. ID>
InChI=1S/C29H33N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,17,19-22,33H,9-16H2,2-3H3/t19-,20+,21-,22-,27-,28-,29-/m0/s1

>  <InChI Key>
AIIXYCDTEGICEE-HZVAOYAWSA-N

