Molecule FYI-1004454

A

Molecule Summary:

ID: FYI-1004454
Names:
InChIKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N
SMILES: Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34

Received at FYIcenter.com on: 2023-09-06

Molecule ID: FYI-1004454 Edit

Molecule Structure InChIKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004454
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.7800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    0.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0531    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    3.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    4.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466    5.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    6.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    7.6507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    5.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    3.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  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 20  1  0  0  0  0
 23 22  2  0  0  0  0
 23 17  1  0  0  0  0
 23  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004454-3D
FYIcenter.com

 35 38  0     0  0  0  0  0  0999 V2000
   -1.0459    4.6011    0.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -1.7941   -2.0306 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -0.3523    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -1.5306    1.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -2.2986    0.6435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -1.7758   -0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.7887    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    0.7459    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -1.4306    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -0.5263    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.4922    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.6049   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    2.0017   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.6775    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    1.9429    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    3.1745   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    3.1485    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.2002   -1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -1.2381   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -0.2379    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -1.3610   -1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.3609    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.9225   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -2.4056    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.6575    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    2.1305   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    1.9590    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    4.1087   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    0.9858   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -0.4427   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.6183   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    0.1890    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -1.7965   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -0.0223    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009   -1.0189   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 2549👍, 0💬