Molecule Editor

Molecule ID: FYI-1003140 Edit

Molecule Structure InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-O

Molecule Structure SMILES String: C=CC1CN2CCC1CC2C(O)c3ccnc4ccc([OH+]C)cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1003140
FYIcenter.com

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.3339   10.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    9.5972    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4891    8.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    5.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    5.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    5.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    6.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    8.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    9.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    4.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    2.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    4.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    4.8457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    5.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   12.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   10.9311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    6.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    3.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1098    4.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    9.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   10.9311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    3.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    5.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    2.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    1.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    0.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    1.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885    2.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885    4.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    5.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    5.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    4.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    3.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    2.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    0.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    4.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 13 24  1  0  0  0  0
 12  3  1  0  0  0  0
 10  5  1  0  0  0  0
 19 14  1  0  0  0  0
 21 16  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  4 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  6  0  0  0
 14 34  1  1  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  1  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  6  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003140-3D
FYIcenter.com

 49 52  0     1  0  0  0  0  0999 V2000
   -0.6423    1.4205   -2.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -3.0169   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    0.6980    0.9669 N   0  3  2  0  0  0  0  0  0  0  0  0
    2.9729    2.4309    0.6101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -0.0935    0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7948    1.2107   -0.4654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0894    0.6498   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -1.2992    0.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7336   -0.8193    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    1.2932    1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.8762    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    0.8663   -1.2601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9421   -2.3874   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.3831   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -3.6306   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    0.5302   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    2.7430   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    1.1067    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -0.8561   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    3.2147    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    0.2638    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -1.6756   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -1.1146    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -3.7940    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    1.0163    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -0.4181   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    2.2997   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887   -0.0025   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    1.4810   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.7138    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -1.0740    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -1.2251    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    2.3801    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    0.9153    2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    0.4089    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    1.7658    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -0.2058   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -2.1637   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.3169   -3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -4.3761   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -3.9275    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    3.4364   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -1.3567   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    4.2730    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.6798    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.6866    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   -3.5167   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -4.8375   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -3.7470    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 39  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
$$$$