Molecule FYI-1013111

A

Molecule Summary:

ID: FYI-1013111
Names:
InChIKey: VCPUPPVDZCTSMI-UHFFFAOYSA-N
SMILES: CCCCN(CCCC)c1nc(N(CCCC)CCCC)nc(N(CCCC)CCCC)n1

Received at FYIcenter.com on: 2024-11-14

Molecule ID: FYI-1013111 Edit

Molecule Structure InChIKey: VCPUPPVDZCTSMI-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCN(CCCC)c1nc(N(CCCC)CCCC)nc(N(CCCC)CCCC)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013111
FYIcenter.com

 33 33  0  0  0  0  0  0  0  0999 V2000
   10.9120   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013111-3D
FYIcenter.com

 87 87  0  0  0  0  0  0  0  0999 V2000
    3.5972   -1.7760    2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -1.3615    2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -0.4029    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    0.9880    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    1.7601    2.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    2.7199    2.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382    4.1736    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    4.4583    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    4.1984    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    2.0829    2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    2.2468    1.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    2.5137    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2933    2.7008    0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135    3.1249   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    4.5200   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    5.6554   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    7.0059   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010    2.3263    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492    0.8400    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4244   -0.1455   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7606   -1.5815   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    2.6004    2.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216    2.4116    3.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7197    2.4276    4.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010    3.0451    5.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022    4.5712    4.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807    5.3278    5.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1039    6.8357    5.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    1.5292    5.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429    0.0387    5.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485   -0.5430    5.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844   -2.0249    4.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    2.1890    3.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -2.5312    2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -2.2124    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -0.9275    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.2688    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838   -0.9287    2.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -0.8854   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -0.2940    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    0.8460    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    1.5349   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    2.7121    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    2.3846    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    4.5181    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    4.8087    2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    3.8847    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    5.5168    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.1380    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    4.5047   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    4.7681    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742    2.3911   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    3.1489   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131    4.5213   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    4.7330   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679    5.6792   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4280    5.4955    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546    7.1886   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0239    7.8167   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    7.0552    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037    2.9377    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2034    2.5662   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5316    0.5779    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348    0.7002    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8720    0.0702   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383   -0.0535   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8406   -1.7140    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4243   -2.2835   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2724   -1.8540    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975    2.5917    4.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2722    2.8530    6.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407    4.8173    3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0056    4.9375    5.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334    5.0925    6.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605    5.0226    5.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235    7.1800    5.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4285    7.3672    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450    7.1213    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    1.8217    5.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    1.6449    6.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.1365    4.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250   -0.5250    6.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178   -0.4215    6.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906   -0.0152    4.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -2.5952    5.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4920   -2.4371    4.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453   -2.1785    3.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 17  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 21  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 27  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 28  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 30  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 31  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 32  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 701👍, 0💬