Molecule FYI-1004359

A

Molecule Summary:

ID: FYI-1004359
Names:
InChIKey: RIDAVZHXMAYCPB-UHFFFAOYSA-N
SMILES: O=C(CCCn2nnc(c1ccccn1)n2)Nc3ccc(F)c(Cl)c3

Received at FYIcenter.com on: 2023-09-01

Molecule ID: FYI-1004359 Edit

Molecule Structure InChIKey: RIDAVZHXMAYCPB-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCCn2nnc(c1ccccn1)n2)Nc3ccc(F)c(Cl)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004359
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.8967    4.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    6.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    4.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5341    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465    4.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9589    3.4204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9589    6.2204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5341    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 18  2  0  0  0  0
 25 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004359-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.0185    0.1158    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.1600    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    0.8880    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    1.5901    2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.3574    3.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    3.0711    4.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    4.3325    3.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    4.6961    4.8814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    3.6259    5.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    3.6545    6.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    2.5866    7.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    2.6303    8.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    3.7359    9.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    4.7677    8.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    4.7515    7.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    2.5771    5.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   -0.4161   -0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -1.1249   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -1.3331   -2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -2.0670   -3.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -2.5906   -4.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -3.3017   -5.4376 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -2.3740   -3.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -2.9981   -4.8528 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -1.6453   -2.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    1.6267    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    0.1563    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.8494    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    2.2796    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    3.1030    2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    1.6791    3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    1.7234    7.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.8032    9.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    3.7960   10.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    5.6555    8.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -0.3479   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.9396   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -2.2311   -3.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -1.4892   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1681👍, 0💬