inchi
stringlengths 17
86
| smiles
stringlengths 1
28
| rotational_constant_a
float64 0
620k
| rotational_constant_b
float64 0.34
438
| rotational_constant_c
float64 0.33
283
| dipole_moment
float64 0
29.6
| polarizability
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zero_point_energy
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| heat_capacity
float64 6
47
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C8H9F/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3 | CCC1=CC=CC=C1F | 2.71028 | 1.41382 | 1.00069 | 1.0132 | 82.08 | -0.2367 | -0.0041 | 0.2326 | 1,191.7977 | 0.148429 | -409.994391 | -409.986329 | -409.985384 | -410.027295 | 30.866 |
InChI=1S/C7H8FN/c1-2-6-4-3-5-9-7(6)8/h3-5H,2H2,1H3 | CCC1=CC=CN=C1F | 2.79081 | 1.44368 | 1.02515 | 2.9081 | 77.73 | -0.2498 | -0.0258 | 0.224 | 1,154.613 | 0.137069 | -426.050028 | -426.042166 | -426.041221 | -426.082763 | 29.617 |
InChI=1S/C7H8FN/c1-2-6-3-4-9-5-7(6)8/h3-5H,2H2,1H3 | CCC1=CC=NC=C1F | 2.77645 | 1.41518 | 1.01006 | 2.3553 | 77.57 | -0.2538 | -0.0264 | 0.2274 | 1,164.3369 | 0.136927 | -426.040653 | -426.032723 | -426.031779 | -426.073552 | 29.714 |
InChI=1S/C7H8FN/c1-2-6-5-9-4-3-7(6)8/h3-5H,2H2,1H3 | CCC1=CN=CC=C1F | 2.73469 | 1.43034 | 1.01054 | 1.2736 | 77.57 | -0.2572 | -0.017 | 0.2402 | 1,163.5803 | 0.137013 | -426.042876 | -426.034962 | -426.034018 | -426.075705 | 29.677 |
InChI=1S/C6H7FN2/c1-2-5-3-8-4-9-6(5)7/h3-4H,2H2,1H3 | CCC1=CN=CN=C1F | 2.8181 | 1.45864 | 1.03463 | 2.3586 | 72.9 | -0.2656 | -0.038 | 0.2276 | 1,127.5917 | 0.125509 | -442.101357 | -442.0936 | -442.092656 | -442.134094 | 28.553 |
InChI=1S/C7H8FN/c1-2-7-6(8)4-3-5-9-7/h3-5H,2H2,1H3 | CCC1=NC=CC=C1F | 2.67648 | 1.47359 | 1.02754 | 1.3458 | 78.27 | -0.2482 | -0.0263 | 0.2219 | 1,153.7266 | 0.136703 | -426.042554 | -426.034574 | -426.03363 | -426.075868 | 29.826 |
InChI=1S/C6H7FN2/c1-2-5-6(7)9-4-3-8-5/h3-4H,2H2,1H3 | CCC1=NC=CN=C1F | 2.77206 | 1.49957 | 1.0512 | 1.0703 | 74.32 | -0.261 | -0.0514 | 0.2096 | 1,117.9177 | 0.125031 | -442.094993 | -442.087202 | -442.086258 | -442.127961 | 28.739 |
InChI=1S/C6H7FN2/c1-2-6-5(7)3-8-4-9-6/h3-4H,2H2,1H3 | CCC1=NC=NC=C1F | 2.72545 | 1.47799 | 1.0371 | 1.4917 | 73.43 | -0.2538 | -0.0451 | 0.2088 | 1,127.0638 | 0.125086 | -442.091684 | -442.083792 | -442.082848 | -442.125187 | 28.794 |
InChI=1S/C7H8FN/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,1H3 | CNC1=CC=CC=C1F | 2.52666 | 1.51112 | 0.95372 | 1.557 | 81.04 | -0.1944 | 0.0092 | 0.2036 | 1,190.3377 | 0.137046 | -426.037247 | -426.029197 | -426.028252 | -426.069811 | 30.847 |
InChI=1S/C6H7FN2/c1-8-5-3-2-4-9-6(5)7/h2-4,8H,1H3 | CNC1=CC=CN=C1F | 2.62462 | 1.52787 | 0.97362 | 3.5966 | 76.95 | -0.2053 | -0.0117 | 0.1936 | 1,155.384 | 0.125604 | -442.093682 | -442.085794 | -442.08485 | -442.126202 | 29.652 |
InChI=1S/C6H7FN2/c1-8-6-2-3-9-4-5(6)7/h2-4H,1H3,(H,8,9) | CNC1=CC=NC=C1F | 2.59243 | 1.50556 | 0.95916 | 3.9598 | 76.48 | -0.2164 | -0.0017 | 0.2147 | 1,165.5349 | 0.125523 | -442.087382 | -442.079338 | -442.078394 | -442.120173 | 29.815 |
InChI=1S/C6H7FN2/c1-8-6-4-9-3-2-5(6)7/h2-4,8H,1H3 | CNC1=CN=CC=C1F | 2.52475 | 1.54321 | 0.96584 | 2.5163 | 76.79 | -0.2078 | -0.0097 | 0.198 | 1,160.2098 | 0.125581 | -442.084706 | -442.076798 | -442.075854 | -442.117245 | 29.669 |
InChI=1S/C5H6FN3/c1-7-4-2-8-3-9-5(4)6/h2-3,7H,1H3 | CNC1=CN=CN=C1F | 2.62798 | 1.55699 | 0.98556 | 3.7674 | 72.35 | -0.22 | -0.0274 | 0.1925 | 1,126.2837 | 0.114002 | -458.144051 | -458.136265 | -458.135321 | -458.176579 | 28.605 |
InChI=1S/C6H7FN2/c1-8-6-5(7)3-2-4-9-6/h2-4H,1H3,(H,8,9) | CNC1=NC=CC=C1F | 2.53312 | 1.58139 | 0.98068 | 0.85 | 77.53 | -0.2031 | -0.0103 | 0.1928 | 1,148.7404 | 0.125364 | -442.093815 | -442.085724 | -442.084779 | -442.126739 | 29.886 |
InChI=1S/C5H6FN3/c1-7-5-4(6)8-2-3-9-5/h2-3H,1H3,(H,7,9) | CNC1=NC=CN=C1F | 2.63419 | 1.59313 | 0.99951 | 2.2099 | 73.66 | -0.2153 | -0.0328 | 0.1826 | 1,116.0191 | 0.113592 | -458.147628 | -458.139633 | -458.138689 | -458.180647 | 28.894 |
InChI=1S/C5H6FN3/c1-7-5-4(6)2-8-3-9-5/h2-3H,1H3,(H,7,8,9) | CNC1=NC=NC=C1F | 2.58952 | 1.57973 | 0.9875 | 3.1887 | 72.49 | -0.2266 | -0.0198 | 0.2068 | 1,123.4999 | 0.113844 | -458.147055 | -458.138971 | -458.138027 | -458.180444 | 28.827 |
InChI=1S/C7H7FO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 | COC1=CC=CC=C1F | 2.53632 | 1.56229 | 0.97277 | 2.1875 | 76.08 | -0.2183 | 0.002 | 0.2203 | 1,154.61 | 0.124719 | -445.906529 | -445.898845 | -445.897901 | -445.938833 | 29.276 |
InChI=1S/C6H6FNO/c1-9-5-3-2-4-8-6(5)7/h2-4H,1H3 | COC1=CC=CN=C1F | 2.63282 | 1.58132 | 0.9942 | 4.2028 | 71.9 | -0.2304 | -0.0201 | 0.2103 | 1,119.3783 | 0.113316 | -461.96185 | -461.954357 | -461.953413 | -461.994065 | 28.03 |
InChI=1S/C6H6FNO/c1-9-6-2-3-8-4-5(6)7/h2-4H,1H3 | COC1=CC=NC=C1F | 2.59722 | 1.56024 | 0.9808 | 3.4199 | 71.57 | -0.2431 | -0.0135 | 0.2297 | 1,128.1887 | 0.113349 | -461.954696 | -461.947168 | -461.946224 | -461.986916 | 28.061 |
InChI=1S/C6H6FNO/c1-9-6-4-8-3-2-5(6)7/h2-4H,1H3 | COC1=CN=CC=C1F | 2.53524 | 1.59603 | 0.98559 | 1.2714 | 71.77 | -0.2357 | -0.0176 | 0.2182 | 1,124.5567 | 0.113299 | -461.953675 | -461.946145 | -461.945201 | -461.985937 | 28.072 |
InChI=1S/C5H5FN2O/c1-9-4-2-7-3-8-5(4)6/h2-3H,1H3 | COC1=CN=CN=C1F | 2.63677 | 1.6123 | 1.00695 | 3.329 | 67.24 | -0.2499 | -0.036 | 0.2138 | 1,090.2589 | 0.101773 | -478.01192 | -478.004544 | -478.0036 | -478.04412 | 26.953 |
InChI=1S/C6H6FNO/c1-9-6-5(7)3-2-4-8-6/h2-4H,1H3 | COC1=NC=CC=C1F | 2.5398 | 1.64223 | 1.00364 | 1.1555 | 72.34 | -0.229 | -0.0197 | 0.2093 | 1,111.1039 | 0.113247 | -461.965711 | -461.958116 | -461.957172 | -461.998026 | 28.153 |
InChI=1S/C5H5FN2O/c1-9-5-4(6)7-2-3-8-5/h2-3H,1H3 | COC1=NC=CN=C1F | 2.64236 | 1.655 | 1.02419 | 2.4902 | 68.43 | -0.2428 | -0.0437 | 0.1991 | 1,078.1631 | 0.101505 | -478.017885 | -478.010447 | -478.009502 | -478.050146 | 27.096 |
InChI=1S/C5H5FN2O/c1-9-5-4(6)2-7-3-8-5/h2-3H,1H3 | COC1=NC=NC=C1F | 2.59412 | 1.64254 | 1.01215 | 1.7008 | 67.53 | -0.2542 | -0.0321 | 0.222 | 1,085.1795 | 0.10173 | -478.016719 | -478.009233 | -478.008289 | -478.049034 | 27.073 |
InChI=1S/C7H7FO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2 | OCC1=CC=CC=C1F | 2.48565 | 1.4906 | 0.93723 | 0.7561 | 74.68 | -0.2346 | -0.0011 | 0.2336 | 1,174.6168 | 0.124684 | -445.913329 | -445.905364 | -445.904419 | -445.946443 | 29.73 |
InChI=1S/C6H6FNO/c7-6-5(4-9)2-1-3-8-6/h1-3,9H,4H2 | OCC1=CC=CN=C1F | 2.58478 | 1.50638 | 0.95738 | 2.6715 | 70.34 | -0.2478 | -0.0229 | 0.2249 | 1,138.6751 | 0.113307 | -461.969326 | -461.961563 | -461.960619 | -462.002233 | 28.479 |
InChI=1S/C6H6FNO/c7-6-3-8-2-1-5(6)4-9/h1-3,9H,4H2 | OCC1=CC=NC=C1F | 2.54639 | 1.48811 | 0.94473 | 3.1048 | 70.32 | -0.2522 | -0.0243 | 0.2279 | 1,148.1061 | 0.113149 | -461.959463 | -461.951653 | -461.950708 | -461.992433 | 28.578 |
InChI=1S/C6H6FNO/c7-6-1-2-8-3-5(6)4-9/h1-3,9H,4H2 | OCC1=CN=CC=C1F | 2.4845 | 1.52353 | 0.94998 | 2.5649 | 70.28 | -0.2536 | -0.0156 | 0.238 | 1,144.0806 | 0.113224 | -461.960719 | -461.952886 | -461.951942 | -461.993892 | 28.554 |
InChI=1S/C5H5FN2O/c6-5-4(2-9)1-7-3-8-5/h1,3,9H,2H2 | OCC1=CN=CN=C1F | 2.58927 | 1.53597 | 0.96988 | 3.1455 | 65.64 | -0.2639 | -0.0355 | 0.2283 | 1,109.3383 | 0.101726 | -478.01961 | -478.011946 | -478.011001 | -478.052574 | 27.423 |
InChI=1S/C6H6FNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2 | OCC1=NC=CC=C1F | 2.4894 | 1.56731 | 0.96753 | 3.6086 | 71.18 | -0.2495 | -0.0383 | 0.2112 | 1,127.4022 | 0.113294 | -461.965868 | -461.958314 | -461.95737 | -461.998462 | 28.201 |
InChI=1S/C5H5FN2O/c6-5-4(3-9)7-1-2-8-5/h1-2,9H,3H2 | OCC1=NC=CN=C1F | 2.59636 | 1.57195 | 0.98509 | 2.2197 | 67.31 | -0.2621 | -0.0638 | 0.1983 | 1,095.6185 | 0.101468 | -478.016862 | -478.009405 | -478.008461 | -478.049469 | 27.244 |
InChI=1S/C5H5FN2O/c6-4-1-7-3-8-5(4)2-9/h1,3,9H,2H2 | OCC1=NC=NC=C1F | 2.54382 | 1.56501 | 0.97474 | 1.5402 | 66.57 | -0.2663 | -0.0563 | 0.21 | 1,102.3153 | 0.101514 | -478.013827 | -478.006329 | -478.005385 | -478.046547 | 27.264 |
InChI=1S/C5H6FN3/c1-3-4(6)2-8-9-5(3)7/h2H,1H3,(H2,7,9) | CC1=C(N)N=NC=C1F | 2.34429 | 1.81568 | 1.03064 | 4.0541 | 71.79 | -0.229 | -0.0354 | 0.1936 | 1,070.5428 | 0.112833 | -458.123328 | -458.115444 | -458.1145 | -458.155532 | 29.926 |
InChI=1S/C5H7FN3/c1-3-5(6)4(7)2-8-9-3/h2-3,7,9H,1H3/t3-/m1/s1 | CC1=C(F)C(=N)C=NN1 | 2.29991 | 1.86391 | 1.03621 | 4.5069 | 75.95 | -0.206 | -0.0319 | 0.1741 | 1,076.8409 | 0.113153 | -458.099028 | -458.090989 | -458.090045 | -458.131769 | 29.723 |
InChI=1S/C5H5FN2O/c1-3-5(6)4(7)2-8-9-3/h2,7H,1H3 | CC1=C(F)C(=N)C=NO1 | 2.3175 | 1.86854 | 1.04117 | 1.4903 | 72.06 | -0.2366 | -0.0606 | 0.1761 | 1,059.1175 | 0.099708 | -477.944054 | -477.936229 | -477.935284 | -477.976642 | 28.679 |
InChI=1S/C4H10FN4/c1-2-3(5)4(6)8-9-7-2/h2-4,6-9H,1H3 | CC1=C(F)C(=N)N=NN1 | 2.35518 | 1.87184 | 1.04979 | 5.6395 | 72.07 | -0.2233 | -0.0538 | 0.1695 | 1,050.8036 | 0.100568 | -474.124801 | -474.11683 | -474.115886 | -474.157602 | 29.03 |
InChI=1S/C4H4FN3O/c1-2-3(5)4(6)7-8-9-2/h6H,1H3 | CC1=C(F)C(=N)N=NO1 | 2.3689 | 1.86684 | 1.05088 | 2.4237 | 69.3 | -0.2468 | -0.085 | 0.1618 | 1,036.548 | 0.086453 | -493.978758 | -493.970774 | -493.96983 | -494.011666 | 28.746 |
InChI=1S/C5H7FN3/c1-3-2-8-9-5(7)4(3)6/h2-3,7,9H,1H3/t3-/m1/s1 | CC1=C(F)C(=N)NN=C1 | 2.31002 | 1.85922 | 1.03674 | 2.6508 | 74.46 | -0.2135 | -0.0462 | 0.1672 | 1,077.8107 | 0.113152 | -458.106364 | -458.098396 | -458.097452 | -458.139172 | 29.485 |
InChI=1S/C4H10FN4/c1-2-3(5)4(6)8-9-7-2/h2-4,6-9H,1H3 | CC1=C(F)C(=N)NN=N1 | 2.35954 | 1.87731 | 1.05229 | 1.0349 | 71.05 | -0.2366 | -0.0661 | 0.1704 | 1,049.6556 | 0.10062 | -474.131326 | -474.123479 | -474.122535 | -474.164027 | 28.708 |
InChI=1S/C5H5FN2O/c1-3-2-8-9-5(7)4(3)6/h2,7H,1H3 | CC1=C(F)C(=N)ON=C1 | 2.33028 | 1.85543 | 1.03962 | 3.5679 | 70.69 | -0.2414 | -0.0692 | 0.1722 | 1,061.9018 | 0.099492 | -477.953938 | -477.946019 | -477.945075 | -477.986769 | 28.786 |
InChI=1S/C4H4FN3O/c1-2-3(5)4(6)9-8-7-2/h6H,1H3 | CC1=C(F)C(=N)ON=N1 | 2.37457 | 1.86842 | 1.05247 | 2.2653 | 67.69 | -0.2617 | -0.0932 | 0.1685 | 1,036.6963 | 0.086527 | -493.98621 | -493.978224 | -493.977279 | -494.019127 | 28.631 |
InChI=1S/C5H4FNO2/c1-3-5(6)4(8)2-7-9-3/h2H,1H3 | CC1=C(F)C(=O)C=NO1 | 2.32291 | 1.86885 | 1.04237 | 3.1734 | 65.91 | -0.2594 | -0.0742 | 0.1852 | 1,040.2438 | 0.087254 | -497.839011 | -497.831272 | -497.830327 | -497.871649 | 27.844 |
InChI=1S/C4H3FO2.N2/c1-3(7)4(5)2-6;1-2/h1H3; | CC1=C(F)C(=O)N=NO1 | 2.09013 | 0.93992 | 0.67442 | 2.2185 | 59.07 | -0.2513 | -0.0847 | 0.1666 | 1,517.0342 | 0.068805 | -513.950752 | -513.939191 | -513.938247 | -513.994068 | 33.55 |
InChI=1S/C5H5FN2O/c1-3-2-7-8-5(9)4(3)6/h2H,1H3,(H,8,9) | CC1=C(F)C(=O)NN=C1 | 2.3322 | 1.85269 | 1.03914 | 3.7341 | 68.35 | -0.2402 | -0.0564 | 0.1838 | 1,057.9314 | 0.10125 | -478.012996 | -478.005226 | -478.004282 | -478.045826 | 28.202 |
InChI=1S/C4H4FN3O/c1-2-3(5)4(9)7-8-6-2/h1H3,(H,6,7,9) | CC1=C(F)C(=O)NN=N1 | 2.37771 | 1.87401 | 1.05484 | 1.5966 | 65.03 | -0.2646 | -0.0763 | 0.1883 | 1,029.7442 | 0.088623 | -494.036511 | -494.028848 | -494.027904 | -494.069212 | 27.486 |
InChI=1S/C5H4FNO2/c1-3-2-7-9-5(8)4(3)6/h2H,1H3 | CC1=C(F)C(=O)ON=C1 | 2.34482 | 1.85837 | 1.04343 | 5.455 | 64.63 | -0.2689 | -0.082 | 0.1869 | 1,041.9557 | 0.087375 | -497.854366 | -497.846619 | -497.845674 | -497.887087 | 27.768 |
InChI=1S/C4H3FN2O2/c1-2-3(5)4(8)9-7-6-2/h1H3 | CC1=C(F)C(=O)ON=N1 | 2.3901 | 1.87217 | 1.0567 | 4.2306 | 61.59 | -0.2881 | -0.1051 | 0.183 | 1,016.3842 | 0.074404 | -513.885055 | -513.877256 | -513.876311 | -513.91781 | 27.591 |
InChI=1S/C5H6FN3/c1-3-4(6)2-8-9-5(3)7/h2H,1H3,(H2,7,9) | CC1=C(F)C=NN=C1N | 2.34454 | 1.81574 | 1.03071 | 4.0529 | 71.79 | -0.2291 | -0.0354 | 0.1936 | 1,070.4717 | 0.11285 | -458.123321 | -458.115441 | -458.114497 | -458.155515 | 29.924 |
InChI=1S/C5H5FN2O/c1-3-4(9)2-7-8-5(3)6/h2H,1H3,(H,8,9) | CC1=C(O)C=NN=C1F | 2.34778 | 1.83262 | 1.03591 | 5.5072 | 66.72 | -0.2411 | -0.0453 | 0.1958 | 1,048.6432 | 0.100229 | -477.998964 | -477.991196 | -477.990252 | -478.031478 | 28.656 |
InChI=1S/C5H5FN2O/c1-3-4(6)2-7-8-5(3)9/h2H,1H3,(H,8,9) | CC1=C(F)C=NN=C1O | 2.35643 | 1.82683 | 1.03561 | 2.4119 | 67.3 | -0.244 | -0.0451 | 0.1989 | 1,048.5488 | 0.100649 | -478.005366 | -477.997721 | -477.996777 | -478.037751 | 28.298 |
InChI=1S/C5H4F2N2/c1-3-4(6)2-8-9-5(3)7/h2H,1H3 | CC1=C(F)C=NN=C1F | 2.3507 | 1.79816 | 1.02526 | 3.7063 | 63.08 | -0.2521 | -0.0567 | 0.1954 | 1,031.8588 | 0.087777 | -502.020289 | -502.012776 | -502.011832 | -502.053 | 27.053 |
InChI=1S/C5H7FN3/c1-3-4(6)2-8-9-5(3)7/h2,4,7,9H,1H3/t4-/m0/s1 | CC1=C(F)C=NNC1=N | 2.29006 | 1.84948 | 1.02958 | 1.254 | 73.64 | -0.2155 | -0.0514 | 0.1641 | 1,070.8103 | 0.113268 | -458.110703 | -458.102891 | -458.101947 | -458.143042 | 29.409 |
InChI=1S/C5H5FN2O/c1-3-4(6)2-7-8-5(3)9/h2H,1H3,(H,8,9) | CC1=C(F)C=NNC1=O | 2.30855 | 1.84839 | 1.03298 | 1.8373 | 68.07 | -0.2428 | -0.0603 | 0.1825 | 1,050.1275 | 0.101309 | -478.018381 | -478.010711 | -478.009766 | -478.050842 | 28.137 |
InChI=1S/C5H5FN2O/c1-3-4(6)2-8-9-5(3)7/h2,7H,1H3 | CC1=C(F)C=NOC1=N | 2.30097 | 1.85122 | 1.03234 | 1.9983 | 69.83 | -0.2421 | -0.0734 | 0.1687 | 1,055.0053 | 0.099563 | -477.957548 | -477.949745 | -477.948801 | -477.990065 | 28.754 |
InChI=1S/C5H4FNO2/c1-3-4(6)2-7-9-5(3)8/h2H,1H3 | CC1=C(F)C=NOC1=O | 2.31215 | 1.85791 | 1.03669 | 3.8807 | 64.34 | -0.2706 | -0.0846 | 0.186 | 1,034.5508 | 0.087411 | -497.859228 | -497.851554 | -497.85061 | -497.89175 | 27.724 |
InChI=1S/C5H5FN2O/c1-3-4(6)2-7-8-5(3)9/h2H,1H3,(H,8,9) | CC1=C(O)N=NC=C1F | 2.35643 | 1.82683 | 1.03561 | 2.4119 | 67.3 | -0.244 | -0.0451 | 0.1989 | 1,048.5492 | 0.100648 | -478.005366 | -477.997721 | -477.996777 | -478.037751 | 28.298 |
InChI=1S/C5H5FN2O/c1-3-4(9)2-7-8-5(3)6/h2H,1H3,(H,8,9) | CC1=C(F)N=NC=C1O | 2.34779 | 1.83281 | 1.03597 | 5.507 | 66.71 | -0.2411 | -0.0452 | 0.1958 | 1,048.5928 | 0.100252 | -477.998947 | -477.991194 | -477.99025 | -478.031396 | 28.651 |
InChI=1S/C5H4F2N2/c1-3-4(6)2-8-9-5(3)7/h2H,1H3 | CC1=C(F)N=NC=C1F | 2.35058 | 1.79805 | 1.02521 | 3.7069 | 63.09 | -0.2521 | -0.0567 | 0.1954 | 1,031.9085 | 0.08778 | -502.020286 | -502.01278 | -502.011835 | -502.052955 | 27.052 |
InChI=1S/C4H10FN4/c1-2-3(5)7-9-8-4(2)6/h2-4,6-9H,1H3 | CC1=C(F)N=NNC1=N | 2.34692 | 1.87788 | 1.04987 | 1.9431 | 69.9 | -0.2375 | -0.0747 | 0.1627 | 1,040.608 | 0.100939 | -474.139031 | -474.131347 | -474.130403 | -474.171375 | 28.442 |
InChI=1S/C4H4FN3O/c1-2-3(5)6-8-7-4(2)9/h1H3,(H,6,7,9) | CC1=C(F)N=NNC1=O | 2.36097 | 1.88035 | 1.05347 | 0.6852 | 64.41 | -0.266 | -0.0839 | 0.1821 | 1,020.1172 | 0.088877 | -494.045387 | -494.037819 | -494.036875 | -494.077906 | 27.243 |
InChI=1S/C4H4FN3O/c1-2-3(5)7-8-9-4(2)6/h6H,1H3 | CC1=C(F)N=NOC1=N | 2.35453 | 1.87611 | 1.05084 | 1.6725 | 66.49 | -0.2616 | -0.1004 | 0.1612 | 1,026.4886 | 0.086868 | -493.991521 | -493.983731 | -493.982787 | -494.024117 | 28.268 |
InChI=1S/C4H3FN2O2/c1-2-3(5)6-7-9-4(2)8/h1H3 | CC1=C(F)N=NOC1=O | 2.36568 | 1.88496 | 1.05586 | 3.1233 | 60.99 | -0.2899 | -0.111 | 0.1789 | 1,005.7573 | 0.074701 | -513.891718 | -513.88406 | -513.883116 | -513.924327 | 27.218 |
InChI=1S/C5H7FN3/c1-3-4(7)2-8-9-5(3)6/h2,5,7,9H,1H3/t5-/m0/s1 | CC1=C(F)NN=CC1=N | 2.29 | 1.85284 | 1.03062 | 2.627 | 73.93 | -0.2107 | -0.0363 | 0.1744 | 1,071.0078 | 0.113213 | -458.103738 | -458.095775 | -458.094831 | -458.136231 | 29.656 |
InChI=1S/C4H10FN4/c1-2-3(5)7-9-8-4(2)6/h2-4,6-9H,1H3 | CC1=C(F)NN=NC1=N | 2.3361 | 1.86455 | 1.04354 | 3.6884 | 70.22 | -0.2268 | -0.0604 | 0.1664 | 1,044.9316 | 0.100466 | -474.129359 | -474.121405 | -474.12046 | -474.162081 | 29.072 |
InChI=1S/C5H5FN2O/c1-3-4(7)2-8-9-5(3)6/h2,7H,1H3 | CC1=C(F)ON=CC1=N | 2.30762 | 1.86877 | 1.03914 | 0.622 | 69.56 | -0.2401 | -0.0628 | 0.1773 | 1,051.9184 | 0.1 | -477.950832 | -477.943091 | -477.942147 | -477.983288 | 28.464 |
InChI=1S/C5H4FNO2/c1-3-4(8)2-7-9-5(3)6/h2H,1H3 | CC1=C(F)ON=CC1=O | 2.30918 | 1.87333 | 1.04088 | 1.3484 | 64.04 | -0.2611 | -0.0742 | 0.1869 | 1,032.8195 | 0.08746 | -497.84709 | -497.839363 | -497.838419 | -497.879821 | 27.665 |
InChI=1S/C4H4FNO.N2/c1-3(2-6)4(5)7;1-2/h6H,1H3; | CC1=C(F)ON=NC1=N | 2.00679 | 1.00051 | 0.72481 | 3.6522 | 63.59 | -0.2536 | -0.0401 | 0.2135 | 1,466.6264 | 0.081637 | -494.092871 | -494.081458 | -494.080514 | -494.135047 | 34.084 |
InChI=1S/C4H3FO2.N2/c1-3(2-6)4(5)7;1-2/h1H3; | CC1=C(F)ON=NC1=O | 2.00392 | 0.98359 | 0.71809 | 3.4366 | 57.56 | -0.2629 | -0.0632 | 0.1997 | 1,466.5781 | 0.070219 | -513.991877 | -513.980579 | -513.979635 | -514.03461 | 32.676 |
InChI=1S/C5H7FN3/c1-3-2-4(7)5(6)9-8-3/h2-3,7-8H,1H3/t3-/m1/s1 | CC1=CC(=N)C(F)=NN1 | 3.21653 | 1.35474 | 0.95896 | 4.9072 | 75.19 | -0.2097 | -0.0309 | 0.1788 | 1,151.008 | 0.113278 | -458.109952 | -458.102001 | -458.101056 | -458.142555 | 29.716 |
InChI=1S/C5H5FN2O/c1-3-2-4(7)5(6)8-9-3/h2,7H,1H3 | CC1=CC(=N)C(F)=NO1 | 3.23979 | 1.37108 | 0.96918 | 2.5877 | 71.11 | -0.2437 | -0.0576 | 0.186 | 1,128.2041 | 0.100008 | -477.954435 | -477.946749 | -477.945805 | -477.986821 | 28.534 |
InChI=1S/C5H7FN3/c1-3-2-4(7)8-9-5(3)6/h2-3,7-8H,1H3/t3-/m0/s1 | CC1=CC(=N)NN=C1F | 3.08585 | 1.38688 | 0.96251 | 1.0204 | 73.98 | -0.2121 | -0.0552 | 0.1569 | 1,141.3994 | 0.113059 | -458.111661 | -458.103813 | -458.102868 | -458.144075 | 29.627 |
InChI=1S/C5H5FN2O/c1-3-2-4(7)9-8-5(3)6/h2,7H,1H3 | CC1=CC(=N)ON=C1F | 3.08941 | 1.40666 | 0.97235 | 3.2019 | 70.37 | -0.2426 | -0.0764 | 0.1662 | 1,118.7144 | 0.099526 | -477.958279 | -477.950509 | -477.949565 | -477.990793 | 28.795 |
InChI=1S/C5H4FNO2/c1-3-2-4(8)5(6)7-9-3/h2H,1H3 | CC1=CC(=O)C(F)=NO1 | 3.22903 | 1.37752 | 0.97142 | 4.539 | 65.26 | -0.2613 | -0.0709 | 0.1903 | 1,109.525 | 0.087423 | -497.846529 | -497.838891 | -497.837947 | -497.879013 | 27.753 |
InChI=1S/C5H5FN2O/c1-3-2-4(9)7-8-5(3)6/h2H,1H3,(H,7,9) | CC1=CC(=O)NN=C1F | 3.11992 | 1.38338 | 0.9641 | 2.6999 | 67.99 | -0.2395 | -0.0658 | 0.1738 | 1,118.1489 | 0.101188 | -478.018487 | -478.010902 | -478.009958 | -478.050715 | 28.272 |
InChI=1S/C5H4FNO2/c1-3-2-4(8)9-7-5(3)6/h2H,1H3 | CC1=CC(=O)ON=C1F | 3.1139 | 1.40331 | 0.97315 | 5.1535 | 64.27 | -0.2718 | -0.0897 | 0.1821 | 1,097.4126 | 0.087387 | -497.858911 | -497.851325 | -497.850381 | -497.891271 | 27.771 |
InChI=1S/C5H7FN3/c1-3-2-4(6)8-9-5(3)7/h7,9H,2H2,1H3 | CC1=CC(F)=NNC1=N | 3.09052 | 1.36219 | 0.95092 | 0.3989 | 73.45 | -0.2136 | -0.0555 | 0.1581 | 1,144.3954 | 0.113164 | -458.113444 | -458.105694 | -458.10475 | -458.14571 | 29.488 |
InChI=1S/C5H5FN2O/c1-3-2-4(6)7-8-5(3)9/h2H,1H3,(H,8,9) | CC1=CC(F)=NNC1=O | 3.10554 | 1.36681 | 0.95461 | 1.9815 | 67.96 | -0.2392 | -0.0654 | 0.1737 | 1,122.5967 | 0.101194 | -478.020153 | -478.012583 | -478.011639 | -478.05237 | 28.221 |
InChI=1S/C5H5FN2O/c1-3-2-4(6)8-9-5(3)7/h2,7H,1H3 | CC1=CC(F)=NOC1=N | 3.05463 | 1.39051 | 0.96113 | 2.8714 | 69.65 | -0.2446 | -0.0769 | 0.1677 | 1,122.451 | 0.099597 | -477.959754 | -477.952043 | -477.951099 | -477.992185 | 28.717 |
InChI=1S/C5H4FNO2/c1-3-2-4(6)7-9-5(3)8/h2H,1H3 | CC1=CC(F)=NOC1=O | 3.0921 | 1.38945 | 0.96431 | 4.5914 | 64.18 | -0.2712 | -0.0898 | 0.1814 | 1,102.2481 | 0.087387 | -497.859828 | -497.852261 | -497.851317 | -497.892153 | 27.736 |
InChI=1S/C5H7FN3/c1-3-2-8-9-5(6)4(3)7/h7-8H,2H2,1H3 | CC1=CNN=C(F)C1=N | 2.44715 | 1.7552 | 1.02851 | 4.2095 | 74.15 | -0.2085 | -0.0311 | 0.1774 | 1,078.2478 | 0.113618 | -458.109016 | -458.101222 | -458.100277 | -458.141247 | 29.52 |
InChI=1S/C5H5FN2O/c1-3-2-9-8-5(6)4(3)7/h2,7H,1H3 | CC1=CON=C(F)C1=N | 2.44835 | 1.75962 | 1.03027 | 2.0383 | 69.32 | -0.2436 | -0.0595 | 0.184 | 1,063.5979 | 0.100384 | -477.950828 | -477.943243 | -477.942299 | -477.983011 | 28.356 |
InChI=1S/C5H4FNO2/c1-3-2-9-7-5(6)4(3)8/h2H,1H3 | CC1=CON=C(F)C1=O | 2.46761 | 1.75978 | 1.03374 | 3.8054 | 64.09 | -0.2653 | -0.0739 | 0.1914 | 1,047.0612 | 0.08775 | -497.842567 | -497.834977 | -497.834033 | -497.874928 | 27.617 |
InChI=1S/C4H4FN3O/c1-2-7-4(6)3(5)8-9-2/h6H,1H3 | CC1=NC(=N)C(F)=NO1 | 3.27916 | 1.42629 | 1.00013 | 2.0834 | 65.94 | -0.271 | -0.0683 | 0.2027 | 1,084.9531 | 0.088056 | -494.012443 | -494.004793 | -494.003848 | -494.045162 | 27.626 |
InChI=1S/C4H6FN4/c1-2-3(5)8-9-4(6)7-2/h2,6H,1H3,(H,7,9)/t2-/m0/s1 | CC1=NC(=N)NN=C1F | 3.09492 | 1.44879 | 0.99287 | 2.3061 | 70.04 | -0.2276 | -0.0775 | 0.1501 | 1,098.3521 | 0.100692 | -474.157256 | -474.149425 | -474.148481 | -474.190024 | 28.89 |
InChI=1S/C4H4FN3O/c1-2-3(5)8-9-4(6)7-2/h6H,1H3 | CC1=NC(=N)ON=C1F | 3.09374 | 1.47017 | 1.00274 | 2.9536 | 66.23 | -0.2605 | -0.0992 | 0.1613 | 1,076.4598 | 0.087211 | -494.004046 | -493.996293 | -493.995348 | -494.037216 | 28.04 |
InChI=1S/C4H3FN2O2/c1-2-6-4(8)3(5)7-9-2/h1H3 | CC1=NC(=O)C(F)=NO1 | 3.27472 | 1.43407 | 1.00353 | 3.8927 | 60.28 | -0.2748 | -0.0825 | 0.1923 | 1,066.1839 | 0.075505 | -513.906816 | -513.899197 | -513.898253 | -513.939762 | 26.834 |
InChI=1S/C4H4FN3O/c1-2-3(5)7-8-4(9)6-2/h1H3,(H,6,8,9) | CC1=NC(=O)NN=C1F | 3.12876 | 1.4484 | 0.99614 | 3.1107 | 64.14 | -0.2576 | -0.088 | 0.1696 | 1,074.5113 | 0.088928 | -494.066428 | -494.058881 | -494.057937 | -494.098875 | 27.505 |
InChI=1S/C4H3FN2O2/c1-2-3(5)7-9-4(8)6-2/h1H3 | CC1=NC(=O)ON=C1F | 3.12038 | 1.46857 | 1.00477 | 4.8283 | 60.23 | -0.2876 | -0.1123 | 0.1753 | 1,054.9645 | 0.0751 | -513.905837 | -513.898271 | -513.897326 | -513.938614 | 27.017 |
InChI=1S/C4H10FN4/c1-2-3(6)8-9-4(5)7-2/h2-4,6-9H,1H3 | CC1=NC(F)=NNC1=N | 3.09912 | 1.43609 | 0.98722 | 1.9093 | 69.49 | -0.2275 | -0.0756 | 0.1519 | 1,097.3177 | 0.101123 | -474.164708 | -474.157064 | -474.15612 | -474.197036 | 28.571 |
InChI=1S/C4H4FN3O/c1-2-3(9)7-8-4(5)6-2/h1H3,(H,7,9) | CC1=NC(F)=NNC1=O | 3.11043 | 1.44045 | 0.99045 | 0.4818 | 64.17 | -0.2531 | -0.0872 | 0.1659 | 1,076.3292 | 0.089157 | -494.069316 | -494.061864 | -494.060919 | -494.101556 | 27.309 |
InChI=1S/C4H4FN3O/c1-2-3(6)9-8-4(5)7-2/h6H,1H3 | CC1=NC(F)=NOC1=N | 3.06029 | 1.46598 | 0.99719 | 2.0303 | 65.4 | -0.2625 | -0.0986 | 0.1639 | 1,076.2171 | 0.087614 | -494.010928 | -494.003314 | -494.00237 | -494.043507 | 27.758 |
InChI=1S/C4H3FN2O2/c1-2-3(8)9-7-4(5)6-2/h1H3 | CC1=NC(F)=NOC1=O | 3.09288 | 1.4648 | 1.00009 | 2.9764 | 60.19 | -0.2788 | -0.1131 | 0.1657 | 1,056.638 | 0.07538 | -513.908345 | -513.900889 | -513.899945 | -513.94074 | 26.804 |
InChI=1S/C5H7FN3/c1-3-2-4(6)5(7)9-8-3/h7,9H,2H2,1H3 | CC1=NNC(=N)C(F)=C1 | 3.08002 | 1.37411 | 0.95582 | 2.9261 | 75.24 | -0.2129 | -0.0482 | 0.1647 | 1,157.0746 | 0.113028 | -458.107719 | -458.099885 | -458.098941 | -458.140125 | 29.557 |
InChI=1S/C4H6FN4/c1-2-7-3(5)4(6)9-8-2/h4,6,9H,1H3/t4-/m1/s1 | CC1=NNC(=N)C(F)=N1 | 3.11176 | 1.44658 | 0.99358 | 1.347 | 70.56 | -0.2274 | -0.0677 | 0.1597 | 1,107.641 | 0.101528 | -474.170382 | -474.162728 | -474.161784 | -474.202711 | 28.469 |
InChI=1S/C5H7FN3/c1-3-4(6)2-5(7)9-8-3/h2,4,7,9H,1H3/t4-/m0/s1 | CC1=NNC(=N)C=C1F | 3.09402 | 1.38659 | 0.96318 | 2.3151 | 74.9 | -0.2134 | -0.0525 | 0.1609 | 1,145.1613 | 0.112967 | -458.110646 | -458.102821 | -458.101877 | -458.142992 | 29.622 |
InChI=1S/C4H10FN4/c1-2-3(5)7-4(6)9-8-2/h2-4,6-9H,1H3 | CC1=NNC(=N)N=C1F | 3.1417 | 1.45325 | 0.99977 | 2.7401 | 70.41 | -0.2288 | -0.0735 | 0.1553 | 1,098.167 | 0.101539 | -474.173509 | -474.165829 | -474.164885 | -474.205992 | 28.382 |
InChI=1S/C5H5FN2O/c1-3-2-4(6)5(9)8-7-3/h2H,1H3,(H,8,9) | CC1=NNC(=O)C(F)=C1 | 3.0747 | 1.38097 | 0.95863 | 3.8501 | 69.04 | -0.239 | -0.0588 | 0.1802 | 1,135.8475 | 0.101159 | -478.013904 | -478.006286 | -478.005342 | -478.046183 | 28.264 |
InChI=1S/C4H4FN3O/c1-2-6-3(5)4(9)8-7-2/h1H3,(H,8,9) | CC1=NNC(=O)C(F)=N1 | 3.10493 | 1.45185 | 0.99535 | 2.9629 | 64.72 | -0.2555 | -0.0765 | 0.1791 | 1,088.5487 | 0.089396 | -494.070323 | -494.062861 | -494.061917 | -494.102519 | 27.308 |
InChI=1S/C5H5FN2O/c1-3-4(6)2-5(9)8-7-3/h2H,1H3,(H,8,9) | CC1=NNC(=O)C=C1F | 3.12469 | 1.38436 | 0.96506 | 2.9404 | 68.79 | -0.2419 | -0.0622 | 0.1797 | 1,121.4391 | 0.101109 | -478.018252 | -478.010674 | -478.00973 | -478.050437 | 28.281 |
InChI=1S/C4H4FN3O/c1-2-3(5)6-4(9)8-7-2/h1H3,(H,6,8,9) | CC1=NNC(=O)N=C1F | 3.1753 | 1.44798 | 1.00063 | 4.4251 | 64.39 | -0.2627 | -0.0827 | 0.18 | 1,077.2554 | 0.089375 | -494.075926 | -494.068474 | -494.067529 | -494.108191 | 27.214 |
Subsets and Splits