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/C4H5FN4/c5-2-1-8-9-4(7)3(2)6/h1H,(H2,6,8)(H2,7,9) | NC1=C(N)C(F)=CN=N1 | 2.40245 | 1.83038 | 1.04217 | 4.3572 | 69.04 | -0.2255 | -0.024 | 0.2015 | 1,039.2949 | 0.102655 | -474.174006 | -474.166529 | -474.165585 | -474.205667 | 29.075 |
InChI=1S/C4H6FN4/c5-3-2(6)1-8-9-4(3)7/h1,4,6,9H,7H2/t4-/m0/s1 | NC1=C(F)C(=N)C=NN1 | 2.3126 | 1.89987 | 1.04519 | 4.7386 | 72.58 | -0.2002 | -0.0303 | 0.1699 | 1,043.8472 | 0.102474 | -474.146965 | -474.139219 | -474.138275 | -474.179033 | 29.415 |
InChI=1S/C4H4FN3O/c5-3-2(6)1-8-9-4(3)7/h1,6H,7H2 | NC1=C(F)C(=N)C=NO1 | 2.33301 | 1.90944 | 1.05093 | 2.6842 | 69.24 | -0.2156 | -0.0533 | 0.1624 | 1,025.2067 | 0.088908 | -493.995724 | -493.988122 | -493.987177 | -494.027769 | 28.648 |
InChI=1S/C3H9FN5/c4-1-2(5)7-9-8-3(1)6/h1-3,5,7-9H,6H2 | NC1=C(F)C(=N)N=NN1 | 2.36749 | 1.90775 | 1.05853 | 6.1007 | 68.96 | -0.2135 | -0.0532 | 0.1603 | 1,018.0066 | 0.08974 | -490.172541 | -490.164798 | -490.163854 | -490.204833 | 28.825 |
InChI=1S/C3H3FN4O/c4-1-2(5)7-8-9-3(1)6/h5H,6H2 | NC1=C(F)C(=N)N=NO1 | 2.37587 | 1.87871 | 1.04976 | 3.1122 | 68.25 | -0.2151 | -0.0843 | 0.1308 | 1,010.9944 | 0.074476 | -510.033656 | -510.02534 | -510.024396 | -510.066913 | 29.775 |
InChI=1S/C4H6FN4/c5-3-2(6)1-8-9-4(3)7/h1-2,7,9H,6H2/t2-/m0/s1 | NC1=C(F)C(=N)NN=C1 | 2.32601 | 1.89796 | 1.04615 | 3.4991 | 71.93 | -0.2011 | -0.0386 | 0.1625 | 1,043.1719 | 0.102456 | -474.156276 | -474.148639 | -474.147695 | -474.188196 | 29.419 |
InChI=1S/C3H9FN5/c4-1-2(5)7-9-8-3(1)6/h1-3,5,7-9H,6H2 | NC1=C(F)C(=N)NN=N1 | 2.37803 | 1.91843 | 1.06254 | 1.6842 | 68.82 | -0.2148 | -0.0607 | 0.1541 | 1,014.8192 | 0.090044 | -490.185513 | -490.178 | -490.177056 | -490.217383 | 28.622 |
InChI=1S/C4H4FN3O/c5-3-2(6)1-8-9-4(3)7/h1,7H,6H2 | NC1=C(F)C(=N)ON=C1 | 2.34435 | 1.89503 | 1.04889 | 4.7786 | 68.53 | -0.2211 | -0.0607 | 0.1604 | 1,027.2678 | 0.088763 | -494.003747 | -493.996128 | -493.995183 | -494.035837 | 28.732 |
InChI=1S/C3H3FN4O/c4-1-2(5)7-8-9-3(1)6/h6H,5H2 | NC1=C(F)C(=N)ON=N1 | 2.39222 | 1.91582 | 1.06457 | 3.4504 | 65.7 | -0.2326 | -0.0867 | 0.1458 | 1,000.1803 | 0.076033 | -510.038355 | -510.030743 | -510.029799 | -510.070492 | 28.359 |
InChI=1S/C4H3FN2O2/c5-3-2(8)1-7-9-4(3)6/h1H,6H2 | NC1=C(F)C(=O)C=NO1 | 2.33414 | 1.9141 | 1.05227 | 4.564 | 63.1 | -0.2365 | -0.0618 | 0.1748 | 1,005.8313 | 0.076431 | -513.893328 | -513.885821 | -513.884877 | -513.925308 | 27.905 |
InChI=1S/C3H2FNO2.N2/c4-2(1-6)3(5)7;1-2/h(H2,5,7); | NC1=C(F)C(=O)N=NO1 | 2.03248 | 0.9883 | 0.71049 | 3.3071 | 54.93 | -0.2457 | -0.0797 | 0.166 | 1,439.4313 | 0.05834 | -530.020145 | -530.00862 | -530.007676 | -530.063115 | 33.441 |
InChI=1S/C4H4FN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) | NC1=C(F)C(=O)NN=C1 | 2.3466 | 1.89523 | 1.04924 | 4.817 | 65.92 | -0.2257 | -0.0465 | 0.1792 | 1,022.451 | 0.090575 | -494.064566 | -494.057157 | -494.056213 | -494.096322 | 28.17 |
InChI=1S/C3H3FN4O/c4-1-2(5)6-8-7-3(1)9/h(H3,5,6,7,9) | NC1=C(F)C(=O)NN=N1 | 2.39144 | 1.9211 | 1.0658 | 3.0315 | 62.81 | -0.2376 | -0.0679 | 0.1697 | 993.987 | 0.078061 | -510.093074 | -510.085738 | -510.084794 | -510.124841 | 27.454 |
InChI=1S/C4H3FN2O2/c5-3-2(6)1-7-9-4(3)8/h1H,6H2 | NC1=C(F)C(=O)ON=C1 | 2.35629 | 1.90344 | 1.05353 | 6.8108 | 62.54 | -0.2437 | -0.0703 | 0.1734 | 1,006.2581 | 0.076651 | -513.906762 | -513.899306 | -513.898361 | -513.938692 | 27.801 |
InChI=1S/C3H2FN3O2/c4-1-2(5)6-7-9-3(1)8/h5H2 | NC1=C(F)C(=O)ON=N1 | 2.40026 | 1.92778 | 1.0695 | 5.5671 | 59.68 | -0.2542 | -0.0947 | 0.1596 | 978.8613 | 0.063896 | -529.940511 | -529.933029 | -529.932085 | -529.972534 | 27.418 |
InChI=1S/C4H4FN3O/c5-2-1-7-8-4(6)3(2)9/h1H,(H2,6,8)(H,7,9) | NC1=C(O)C(F)=CN=N1 | 2.42225 | 1.84112 | 1.04677 | 3.9583 | 64.9 | -0.228 | -0.0286 | 0.1994 | 1,019.3207 | 0.089623 | -494.049095 | -494.041671 | -494.040727 | -494.080724 | 28.6 |
InChI=1S/C4H4FN3O/c5-3-2(9)1-7-8-4(3)6/h1H,(H3,6,8,9) | NC1=C(F)C(O)=CN=N1 | 2.38074 | 1.87956 | 1.05111 | 4.1485 | 64.97 | -0.2313 | -0.0295 | 0.2018 | 1,021.0967 | 0.089644 | -494.048721 | -494.04129 | -494.040346 | -494.080373 | 28.558 |
InChI=1S/C4H3F2N3/c5-2-1-8-9-4(7)3(2)6/h1H,(H2,7,9) | NC1=C(F)C(F)=CN=N1 | 2.38664 | 1.83671 | 1.03858 | 2.6829 | 61.32 | -0.2409 | -0.0419 | 0.199 | 1,006.2977 | 0.077014 | -518.065488 | -518.058319 | -518.057375 | -518.097064 | 27.107 |
InChI=1S/C4H4FN3O/c5-4-3(6)2(9)1-7-8-4/h1H,(H2,6,7)(H,8,9) | NC1=C(O)C=NN=C1F | 2.41441 | 1.84997 | 1.04817 | 5.4218 | 64.69 | -0.2309 | -0.0268 | 0.2041 | 1,016.9503 | 0.089563 | -494.051268 | -494.043811 | -494.042867 | -494.082917 | 28.679 |
InChI=1S/C4H4FN3O/c5-2-1-7-8-4(9)3(2)6/h1H,(H2,6,7)(H,8,9) | NC1=C(F)C=NN=C1O | 2.42144 | 1.83925 | 1.04602 | 3.6518 | 64.93 | -0.2309 | -0.0281 | 0.2028 | 1,017.4995 | 0.089947 | -494.056242 | -494.048911 | -494.047967 | -494.087803 | 28.335 |
InChI=1S/C4H3F2N3/c5-2-1-8-9-4(6)3(2)7/h1H,(H2,7,8) | NC1=C(F)C=NN=C1F | 2.41552 | 1.80902 | 1.035 | 4.7584 | 60.84 | -0.2454 | -0.0387 | 0.2067 | 1,001.1974 | 0.077136 | -518.071343 | -518.064216 | -518.063272 | -518.102862 | 27.057 |
InChI=1S/C4H6FN4/c5-2-1-8-9-4(7)3(2)6/h1-2,7,9H,6H2/t2-/m1/s1 | NC1=C(F)C=NNC1=N | 2.35959 | 1.86599 | 1.04249 | 0.6513 | 71.85 | -0.1964 | -0.0315 | 0.165 | 1,036.8176 | 0.102652 | -474.166894 | -474.159346 | -474.158402 | -474.198666 | 29.336 |
InChI=1S/C4H4FN3O/c5-2-1-7-8-4(9)3(2)6/h1H,(H2,6,7)(H,8,9) | NC1=C(F)C=NNC1=O | 2.38195 | 1.86149 | 1.04542 | 1.8239 | 66.33 | -0.2154 | -0.041 | 0.1743 | 1,016.5931 | 0.090786 | -494.073383 | -494.066054 | -494.06511 | -494.105036 | 28.013 |
InChI=1S/C4H4FN3O/c5-2-1-8-9-4(7)3(2)6/h1,7H,6H2 | NC1=C(F)C=NOC1=N | 2.37737 | 1.86369 | 1.04507 | 2.71 | 68.42 | -0.2172 | -0.0536 | 0.1636 | 1,021.0319 | 0.088801 | -494.014226 | -494.006603 | -494.005659 | -494.04626 | 28.798 |
InChI=1S/C4H3FN2O2/c5-2-1-7-9-4(8)3(2)6/h1H,6H2 | NC1=C(F)C=NOC1=O | 2.39327 | 1.8668 | 1.04912 | 4.386 | 63.01 | -0.2347 | -0.0658 | 0.1689 | 1,000.966 | 0.076706 | -513.914654 | -513.907228 | -513.906284 | -513.946532 | 27.722 |
InChI=1S/C4H4FN3O/c5-2-1-7-8-4(9)3(2)6/h1H,(H2,6,7)(H,8,9) | NC1=C(O)N=NC=C1F | 2.42146 | 1.83925 | 1.04602 | 3.6514 | 64.93 | -0.2309 | -0.0281 | 0.2028 | 1,017.4954 | 0.089948 | -494.056241 | -494.04891 | -494.047966 | -494.087802 | 28.334 |
InChI=1S/C4H4FN3O/c5-4-3(6)2(9)1-7-8-4/h1H,(H2,6,7)(H,8,9) | NC1=C(F)N=NC=C1O | 2.41441 | 1.84997 | 1.04817 | 5.4218 | 64.69 | -0.2309 | -0.0268 | 0.2041 | 1,016.9506 | 0.089563 | -494.051268 | -494.043811 | -494.042867 | -494.082917 | 28.679 |
InChI=1S/C4H3F2N3/c5-2-1-8-9-4(6)3(2)7/h1H,(H2,7,8) | NC1=C(F)N=NC=C1F | 2.41553 | 1.80915 | 1.03504 | 4.7559 | 60.84 | -0.2454 | -0.0388 | 0.2067 | 1,001.1607 | 0.077143 | -518.071336 | -518.064213 | -518.063269 | -518.102853 | 27.051 |
InChI=1S/C3H9FN5/c4-2-1(5)3(6)8-9-7-2/h1-3,6-9H,5H2 | NC1=C(F)N=NNC1=N | 2.42579 | 1.8927 | 1.06353 | 2.6396 | 68.75 | -0.2118 | -0.0543 | 0.1575 | 1,006.3501 | 0.090101 | -490.19566 | -490.188169 | -490.187224 | -490.227464 | 28.596 |
InChI=1S/C3H3FN4O/c4-2-1(5)3(9)7-8-6-2/h(H2,5,8)(H,6,7,9) | NC1=C(F)N=NNC1=O | 2.44388 | 1.89149 | 1.06663 | 2.2754 | 63.3 | -0.2303 | -0.0641 | 0.1663 | 986.2997 | 0.078148 | -510.100732 | -510.093448 | -510.092504 | -510.132425 | 27.33 |
InChI=1S/C3H3FN4O/c4-2-1(5)3(6)9-8-7-2/h6H,5H2 | NC1=C(F)N=NOC1=N | 2.44276 | 1.8736 | 1.06033 | 3.5212 | 65.87 | -0.2339 | -0.0788 | 0.155 | 995.1005 | 0.075656 | -510.051564 | -510.043706 | -510.042762 | -510.084028 | 28.728 |
InChI=1S/C3H2FN3O2/c4-2-1(5)3(8)9-7-6-2/h5H2 | NC1=C(F)N=NOC1=O | 2.46149 | 1.87678 | 1.06487 | 4.589 | 60.46 | -0.2505 | -0.0901 | 0.1605 | 974.6824 | 0.06344 | -529.950315 | -529.942592 | -529.941647 | -529.982728 | 27.725 |
InChI=1S/C4H10FN4/c5-4-3(7)2(6)1-8-9-4/h2-4,6,8-9H,1,7H2 | NC1=C(F)NN=CC1=N | 2.35574 | 1.86774 | 1.0428 | 2.3967 | 72.73 | -0.189 | -0.0292 | 0.1599 | 1,037.9183 | 0.102536 | -474.153437 | -474.145805 | -474.144861 | -474.185279 | 29.449 |
InChI=1S/C3H9FN5/c4-2-1(5)3(6)8-9-7-2/h1-3,6-9H,5H2 | NC1=C(F)NN=NC1=N | 2.408 | 1.88034 | 1.05672 | 3.8728 | 69.24 | -0.2031 | -0.0497 | 0.1534 | 1,011.1499 | 0.089853 | -490.179842 | -490.172254 | -490.17131 | -490.211768 | 28.829 |
InChI=1S/C4H4FN3O/c5-4-3(7)2(6)1-8-9-4/h1,6H,7H2 | NC1=C(F)ON=CC1=N | 2.37374 | 1.8842 | 1.05152 | 1.389 | 68.58 | -0.2112 | -0.059 | 0.1523 | 1,018.9743 | 0.08929 | -493.99878 | -493.991352 | -493.990408 | -494.030595 | 28.285 |
InChI=1S/C4H3FN2O2/c5-4-3(6)2(8)1-7-9-4/h1H,6H2 | NC1=C(F)ON=CC1=O | 2.38093 | 1.88647 | 1.05363 | 2.0404 | 63.08 | -0.2284 | -0.0715 | 0.1569 | 999.6045 | 0.076852 | -513.894877 | -513.887557 | -513.886613 | -513.926659 | 27.404 |
InChI=1S/C3H3FN4O/c4-2(9)1(5)3(6)8-7/h6H,5H2 | NC1=C(F)ON=NC1=N | 2.47534 | 1.50481 | 0.9364 | 1.9997 | 80.11 | -0.1842 | -0.1062 | 0.078 | 1,105.5542 | 0.072933 | -510.057419 | -510.048378 | -510.047434 | -510.091336 | 31.915 |
InChI=1S/C3H2FNO2.N2/c4-3(7)2(5)1-6;1-2/h5H2; | NC1=C(F)ON=NC1=O | 1.9293 | 1.01846 | 0.73254 | 4.1084 | 54.65 | -0.2655 | -0.0663 | 0.1992 | 1,422.6855 | 0.059086 | -530.028722 | -530.017583 | -530.016638 | -530.070999 | 32.53 |
InChI=1S/C4H6FN4/c5-4-2(6)1-3(7)8-9-4/h1,3,6,8H,7H2/t3-/m0/s1 | NC1=CC(=N)C(F)=NN1 | 3.24578 | 1.37399 | 0.96703 | 5.4038 | 71.76 | -0.2054 | -0.0279 | 0.1775 | 1,112.0016 | 0.102637 | -474.159155 | -474.151521 | -474.150577 | -474.191123 | 29.396 |
InChI=1S/C4H4FN3O/c5-4-2(6)1-3(7)9-8-4/h1,6H,7H2 | NC1=CC(=N)C(F)=NO1 | 3.27115 | 1.39629 | 0.97924 | 3.9042 | 68.08 | -0.224 | -0.0482 | 0.1758 | 1,087.145 | 0.089149 | -494.007717 | -494.000221 | -493.999277 | -494.039664 | 28.56 |
InChI=1S/C4H6FN4/c5-4-2(6)1-3(7)8-9-4/h1-2,7-8H,6H2/t2-/m1/s1 | NC1=CC(=N)NN=C1F | 3.19736 | 1.39499 | 0.97182 | 2.4583 | 71.38 | -0.2009 | -0.0419 | 0.159 | 1,106.5002 | 0.102209 | -474.164182 | -474.156543 | -474.155599 | -474.196117 | 29.73 |
InChI=1S/C4H4FN3O/c5-4-2(6)1-3(7)9-8-4/h1,7H,6H2 | NC1=CC(=N)ON=C1F | 3.2046 | 1.41539 | 0.98224 | 4.6345 | 68.06 | -0.2232 | -0.0614 | 0.1618 | 1,083.3043 | 0.088685 | -494.011558 | -494.003994 | -494.00305 | -494.043586 | 28.927 |
InChI=1S/C4H3FN2O2/c5-4-2(8)1-3(6)9-7-4/h1H,6H2 | NC1=CC(=O)C(F)=NO1 | 3.25602 | 1.40554 | 0.98221 | 5.9788 | 62.25 | -0.2477 | -0.0561 | 0.1915 | 1,067.5341 | 0.076571 | -513.902438 | -513.894996 | -513.894052 | -513.934382 | 27.869 |
InChI=1S/C4H4FN3O/c5-4-2(6)1-3(9)7-8-4/h1H,(H3,6,7,9) | NC1=CC(=O)NN=C1F | 3.23104 | 1.39342 | 0.97396 | 4.1538 | 65.49 | -0.2291 | -0.0497 | 0.1793 | 1,082.4211 | 0.090326 | -494.073056 | -494.065663 | -494.064719 | -494.104794 | 28.441 |
InChI=1S/C4H3FN2O2/c5-4-2(6)1-3(8)9-7-4/h1H,6H2 | NC1=CC(=O)ON=C1F | 3.23181 | 1.41336 | 0.98352 | 6.7551 | 62.03 | -0.2504 | -0.0705 | 0.1798 | 1,061.1257 | 0.076463 | -513.915506 | -513.90802 | -513.907075 | -513.947486 | 28.041 |
InChI=1S/C4H6FN4/c5-3-1-2(6)4(7)9-8-3/h7,9H,1,6H2 | NC1=CC(F)=NNC1=N | 3.2584 | 1.36948 | 0.96429 | 2.2021 | 71.1 | -0.1989 | -0.0306 | 0.1682 | 1,103.7842 | 0.102282 | -474.174902 | -474.167162 | -474.166218 | -474.207115 | 29.591 |
InChI=1S/C4H4FN3O/c5-3-1-2(6)4(9)8-7-3/h1H,(H2,6,7)(H,8,9) | NC1=CC(F)=NNC1=O | 3.27596 | 1.37455 | 0.96834 | 3.0647 | 65.69 | -0.2181 | -0.041 | 0.1771 | 1,081.6941 | 0.090448 | -494.080639 | -494.073143 | -494.072199 | -494.112649 | 28.254 |
InChI=1S/C4H4FN3O/c5-3-1-2(6)4(7)9-8-3/h1,7H,6H2 | NC1=CC(F)=NOC1=N | 3.21895 | 1.39847 | 0.97492 | 4.326 | 67.62 | -0.2237 | -0.053 | 0.1707 | 1,081.6591 | 0.088674 | -494.021522 | -494.013781 | -494.012837 | -494.054037 | 28.814 |
InChI=1S/C4H3FN2O2/c5-3-1-2(6)4(8)9-7-3/h1H,6H2 | NC1=CC(F)=NOC1=O | 3.25833 | 1.39873 | 0.97863 | 5.6735 | 62.3 | -0.2411 | -0.0664 | 0.1748 | 1,061.0715 | 0.076519 | -513.920789 | -513.913224 | -513.91228 | -513.953101 | 27.804 |
InChI=1S/C4H6FN4/c5-4-3(7)2(6)1-8-9-4/h7-8H,1,6H2 | NC1=CNN=C(F)C1=N | 2.45599 | 1.80959 | 1.04283 | 4.3616 | 72.77 | -0.1877 | -0.0277 | 0.1601 | 1,038.5362 | 0.102817 | -474.160362 | -474.152837 | -474.151893 | -474.192087 | 29.383 |
InChI=1S/C4H4FN3O/c5-4-3(7)2(6)1-9-8-4/h1,7H,6H2 | NC1=CON=C(F)C1=N | 2.45727 | 1.81413 | 1.04459 | 2.8658 | 67.94 | -0.2159 | -0.0578 | 0.158 | 1,024.12 | 0.089552 | -494.00051 | -493.993182 | -493.992238 | -494.032205 | 28.236 |
InChI=1S/C4H3FN2O2/c5-4-3(8)2(6)1-9-7-4/h1H,6H2 | NC1=CON=C(F)C1=O | 2.47743 | 1.81575 | 1.04874 | 4.4031 | 62.75 | -0.2326 | -0.0731 | 0.1595 | 1,007.0411 | 0.076995 | -513.892092 | -513.884826 | -513.883882 | -513.923811 | 27.423 |
InChI=1S/C3H5FN5/c4-1-2(5)7-3(6)9-8-1/h2,5H,(H3,6,7,9)/t2-/m0/s1 | NC1=[NH+]C(=N)C(F)=N[N-]1 | 3.26064 | 1.4347 | 0.99751 | 4.4302 | 66.62 | -0.2295 | -0.0482 | 0.1813 | 1,068.6346 | 0.090704 | -490.222353 | -490.214988 | -490.214044 | -490.254138 | 28.165 |
InChI=1S/C3H3FN4O/c4-1-2(5)7-3(6)9-8-1/h(H3,5,6,7) | NC1=NC(=N)C(F)=NO1 | 3.28403 | 1.46476 | 1.01321 | 5.0621 | 62.58 | -0.2542 | -0.0533 | 0.201 | 1,042.0064 | 0.077503 | -510.076134 | -510.068689 | -510.067745 | -510.108266 | 27.585 |
InChI=1S/C3H5FN5/c4-1-2(5)7-3(6)9-8-1/h2,6H,5H2,(H,7,9)/t2-/m1/s1 | NC1=NC(=N)NN=C1F | 3.22526 | 1.46427 | 1.00709 | 3.9631 | 66.74 | -0.2131 | -0.0564 | 0.1567 | 1,058.744 | 0.090216 | -490.228645 | -490.220744 | -490.2198 | -490.261514 | 28.948 |
InChI=1S/C3H3FN4O/c4-1-2(5)7-3(6)9-8-1/h(H3,5,6,7) | NC1=NC(=N)ON=C1F | 3.22262 | 1.48037 | 1.01439 | 4.815 | 63.38 | -0.2427 | -0.0765 | 0.1662 | 1,040.0605 | 0.076578 | -510.069827 | -510.062126 | -510.061182 | -510.102465 | 28.162 |
InChI=1S/C3H2FN3O2/c4-1-2(8)6-3(5)9-7-1/h(H2,5,6,8) | NC1=NC(=O)C(F)=NO1 | 3.29386 | 1.47325 | 1.01796 | 5.5355 | 56.88 | -0.2651 | -0.0665 | 0.1986 | 1,021.7352 | 0.064596 | -529.970764 | -529.963046 | -529.962101 | -530.004026 | 26.996 |
InChI=1S/C3H3FN4O/c4-1-2(5)6-3(9)8-7-1/h(H3,5,6,8,9) | NC1=NC(=O)NN=C1F | 3.25322 | 1.46055 | 1.008 | 4.5027 | 61.22 | -0.2478 | -0.0647 | 0.1831 | 1,037.608 | 0.078219 | -510.132534 | -510.124984 | -510.12404 | -510.164808 | 27.663 |
InChI=1S/C3H2FN3O2/c4-1-2(5)6-3(8)9-7-1/h(H2,5,6,8) | NC1=NC(=O)ON=C1F | 3.2456 | 1.48019 | 1.01657 | 6.6606 | 57.53 | -0.2787 | -0.0871 | 0.1916 | 1,018.263 | 0.064829 | -529.974465 | -529.967152 | -529.966208 | -530.006515 | 26.857 |
InChI=1S/C3H9FN5/c4-3-7-1(5)2(6)8-9-3/h1-3,6-9H,5H2 | NC1=NC(F)=NNC1=N | 3.27746 | 1.44392 | 1.00233 | 2.8326 | 66.32 | -0.2143 | -0.0456 | 0.1686 | 1,056.6801 | 0.091242 | -490.236885 | -490.2296 | -490.228656 | -490.268582 | 28.036 |
InChI=1S/C3H3FN4O/c4-3-6-1(5)2(9)7-8-3/h(H,7,9)(H2,5,6,8) | NC1=NC(F)=NNC1=O | 3.28815 | 1.44873 | 1.00565 | 2.3811 | 61.04 | -0.2344 | -0.0573 | 0.177 | 1,035.5682 | 0.079327 | -510.140517 | -510.133446 | -510.132502 | -510.172054 | 26.78 |
InChI=1S/C3H3FN4O/c4-3-7-1(5)2(6)9-8-3/h6H,(H2,5,7,8) | NC1=NC(F)=NOC1=N | 3.23284 | 1.47377 | 1.01229 | 3.9584 | 62.55 | -0.2456 | -0.0701 | 0.1755 | 1,035.8594 | 0.077788 | -510.083983 | -510.076783 | -510.075839 | -510.115812 | 27.122 |
InChI=1S/C3H2FN3O2/c4-3-6-1(5)2(8)9-7-3/h(H2,5,6,7) | NC1=NC(F)=NOC1=O | 3.26682 | 1.47359 | 1.01552 | 4.6366 | 57.4 | -0.2643 | -0.0849 | 0.1794 | 1,015.9783 | 0.065616 | -529.98088 | -529.973851 | -529.972907 | -530.012529 | 26.145 |
InChI=1S/C4H5FN4/c5-2-1-8-9-4(7)3(2)6/h1H,(H2,6,8)(H2,7,9) | NC1=NN=CC(F)=C1N | 2.40245 | 1.83038 | 1.04217 | 4.3572 | 69.04 | -0.2255 | -0.024 | 0.2015 | 1,039.2949 | 0.102655 | -474.174006 | -474.166529 | -474.165585 | -474.205667 | 29.075 |
InChI=1S/C4H4FN3O/c5-3-2(9)1-7-8-4(3)6/h1H,(H3,6,8,9) | NC1=NN=CC(O)=C1F | 2.38075 | 1.87979 | 1.05119 | 4.1458 | 64.96 | -0.2313 | -0.0295 | 0.2018 | 1,021.0267 | 0.089662 | -494.048699 | -494.041271 | -494.040327 | -494.080348 | 28.547 |
InChI=1S/C4H4FN3O/c5-2-1-7-8-4(6)3(2)9/h1H,(H2,6,8)(H,7,9) | NC1=NN=CC(F)=C1O | 2.42225 | 1.84117 | 1.04679 | 3.9579 | 64.9 | -0.228 | -0.0286 | 0.1994 | 1,019.3107 | 0.089622 | -494.049096 | -494.041671 | -494.040727 | -494.080725 | 28.602 |
InChI=1S/C4H3F2N3/c5-2-1-8-9-4(7)3(2)6/h1H,(H2,7,9) | NC1=NN=CC(F)=C1F | 2.38664 | 1.83672 | 1.03858 | 2.6829 | 61.32 | -0.2409 | -0.0419 | 0.199 | 1,006.2959 | 0.077014 | -518.065488 | -518.058319 | -518.057375 | -518.097063 | 27.107 |
InChI=1S/C3H5FN5/c4-1-2(5)8-9-3(6)7-1/h2,5,8H,(H2,6,9)/t2-/m0/s1 | NC1=NNC(=N)C(F)=N1 | 3.13861 | 1.47625 | 1.00497 | 2.5871 | 67.28 | -0.2043 | -0.0644 | 0.1399 | 1,066.3969 | 0.090933 | -490.224079 | -490.216666 | -490.215722 | -490.255979 | 28.325 |
InChI=1S/C4H6FN4/c5-2-1-3(6)8-9-4(2)7/h1-2,6,8H,(H2,7,9)/t2-/m1/s1 | NC1=NNC(=N)C=C1F | 3.13764 | 1.40574 | 0.97175 | 3.1817 | 71.4 | -0.1963 | -0.0459 | 0.1504 | 1,109.6747 | 0.102216 | -474.161421 | -474.153783 | -474.152839 | -474.193401 | 29.577 |
InChI=1S/C3H5FN5/c4-1-2(5)8-9-3(6)7-1/h3,6,9H,(H2,5,8)/t3-/m0/s1 | NC1=NNC(=N)N=C1F | 3.18493 | 1.47305 | 1.00853 | 3.8457 | 67.23 | -0.2075 | -0.0676 | 0.14 | 1,063.4232 | 0.090644 | -490.223071 | -490.21555 | -490.214606 | -490.255269 | 28.436 |
InChI=1S/C4H4FN3O/c5-2-1-3(6)7-8-4(2)9/h1H,(H2,6,7)(H,8,9) | NC1=NNC(=O)C(F)=C1 | 3.10572 | 1.40316 | 0.96762 | 4.7812 | 65.74 | -0.218 | -0.0547 | 0.1634 | 1,095.6683 | 0.090566 | -494.065632 | -494.058298 | -494.057354 | -494.097385 | 28.02 |
InChI=1S/C3H3FN4O/c4-1-2(9)7-8-3(5)6-1/h(H,7,9)(H2,5,6,8) | NC1=NNC(=O)C(F)=N1 | 3.133 | 1.48223 | 1.00699 | 3.9993 | 61.61 | -0.2258 | -0.0718 | 0.154 | 1,047.0526 | 0.078889 | -510.125406 | -510.118229 | -510.117284 | -510.15708 | 27.114 |
InChI=1S/C4H4FN3O/c5-2-1-3(9)7-8-4(2)6/h1H,(H2,6,8)(H,7,9) | NC1=NNC(=O)C=C1F | 3.17048 | 1.40226 | 0.97316 | 3.9995 | 65.52 | -0.2178 | -0.0559 | 0.1619 | 1,086.4354 | 0.090408 | -494.069176 | -494.061826 | -494.060882 | -494.100923 | 28.18 |
InChI=1S/C3H3FN4O/c4-1-2(5)7-8-3(9)6-1/h(H2,5,7)(H,6,8,9) | NC1=NNC(=O)N=C1F | 3.2231 | 1.46783 | 1.00954 | 5.3897 | 61.39 | -0.2327 | -0.0754 | 0.1573 | 1,042.1986 | 0.078609 | -510.126806 | -510.11957 | -510.118626 | -510.158623 | 27.208 |
InChI=1S/C4H6FN4/c5-3-1-2(6)4(7)9-8-3/h1,3,6,8H,(H2,7,9)/t3-/m1/s1 | NC1=NNC(F)=CC1=N | 3.30548 | 1.36345 | 0.96565 | 1.7969 | 71.25 | -0.1967 | -0.0157 | 0.181 | 1,102.6728 | 0.102332 | -474.16798 | -474.160316 | -474.159372 | -474.199886 | 29.721 |
InChI=1S/C3H5FN5/c4-3-7-1(5)2(6)8-9-3/h3,5,9H,(H2,6,8)/t3-/m0/s1 | NC1=NNC(F)=NC1=N | 3.34131 | 1.42936 | 1.00137 | 2.613 | 65.95 | -0.2169 | -0.0266 | 0.1903 | 1,057.4139 | 0.090953 | -490.235732 | -490.228212 | -490.227268 | -490.267708 | 28.451 |
InChI=1S/C4H6FN4/c5-2-1-8-9-4(7)3(2)6/h6,8H,1H2,(H2,7,9) | NC1=NNC=C(F)C1=N | 2.45195 | 1.79964 | 1.03838 | 3.236 | 72.33 | -0.1896 | -0.0215 | 0.1681 | 1,039.9111 | 0.102654 | -474.162333 | -474.154717 | -474.153773 | -474.194131 | 29.632 |
InChI=1S/C3H9FN5/c4-2-1(5)3(6)8-9-7-2/h1-3,5,7-9H,6H2 | NC1=NNN=C(F)C1=N | 2.53656 | 1.82489 | 1.06175 | 2.2379 | 68.85 | -0.2034 | -0.0452 | 0.1581 | 1,007.5151 | 0.090781 | -490.200021 | -490.192525 | -490.191581 | -490.231808 | 28.62 |
InChI=1S/C4H4FN3O/c5-2-1-3(6)8-9-4(2)7/h1,7H,(H2,6,8) | NC1=NOC(=N)C(F)=C1 | 3.07797 | 1.42444 | 0.97498 | 4.3083 | 67.65 | -0.2277 | -0.0648 | 0.1628 | 1,093.8083 | 0.088919 | -494.00798 | -494.000465 | -493.999521 | -494.040082 | 28.483 |
InChI=1S/C3H3FN4O/c4-1-2(5)9-8-3(6)7-1/h5H,(H2,6,8) | NC1=NOC(=N)C(F)=N1 | 3.10325 | 1.50621 | 1.01517 | 2.8853 | 63.03 | -0.2375 | -0.0822 | 0.1553 | 1,045.0267 | 0.07728 | -510.069289 | -510.061902 | -510.060958 | -510.101413 | 27.525 |
InChI=1S/C4H4FN3O/c5-2-1-3(6)9-8-4(2)7/h1,6H,(H2,7,8) | NC1=NOC(=N)C=C1F | 3.14154 | 1.42527 | 0.98136 | 3.7801 | 67.32 | -0.2253 | -0.0649 | 0.1605 | 1,086.0842 | 0.088735 | -494.010366 | -494.002803 | -494.001859 | -494.042469 | 28.732 |
InChI=1S/C3H3FN4O/c4-1-2(5)8-9-3(6)7-1/h6H,(H2,5,8) | NC1=NOC(=N)N=C1F | 3.18831 | 1.48975 | 1.01707 | 4.823 | 62.93 | -0.2412 | -0.0852 | 0.156 | 1,042.9198 | 0.076901 | -510.065981 | -510.058523 | -510.057579 | -510.098437 | 27.725 |
InChI=1S/C4H3FN2O2/c5-2-1-3(6)7-9-4(2)8/h1H,(H2,6,7) | NC1=NOC(=O)C(F)=C1 | 3.10569 | 1.42531 | 0.97812 | 6.0394 | 61.72 | -0.2472 | -0.0786 | 0.1686 | 1,073.863 | 0.076789 | -513.907807 | -513.900472 | -513.899527 | -513.939706 | 27.488 |
InChI=1S/C3H2FN3O2/c4-1-2(8)9-7-3(5)6-1/h(H2,5,7) | NC1=NOC(=O)C(F)=N1 | 3.12624 | 1.50662 | 1.0177 | 4.534 | 57.33 | -0.2548 | -0.0974 | 0.1574 | 1,025.9924 | 0.065096 | -529.966636 | -529.959418 | -529.958474 | -529.99854 | 26.607 |
InChI=1S/C4H3FN2O2/c5-2-1-3(8)9-7-4(2)6/h1H,(H2,6,7) | NC1=NOC(=O)C=C1F | 3.16532 | 1.42231 | 0.98227 | 5.4442 | 61.43 | -0.2465 | -0.0778 | 0.1687 | 1,064.8987 | 0.076641 | -513.911931 | -513.904571 | -513.903626 | -513.943838 | 27.663 |
InChI=1S/C3H2FN3O2/c4-1-2(5)7-9-3(8)6-1/h(H2,5,7) | NC1=NOC(=O)N=C1F | 3.21654 | 1.4883 | 1.01884 | 6.1398 | 57.13 | -0.263 | -0.0977 | 0.1653 | 1,021.7071 | 0.064842 | -529.968647 | -529.961395 | -529.960451 | -530.000742 | 26.663 |
InChI=1S/C4H4FN3O/c5-3-1-2(6)4(7)8-9-3/h1,6H,(H2,7,8) | NC1=NOC(F)=CC1=N | 3.32371 | 1.38209 | 0.97645 | 1.6038 | 66.42 | -0.2311 | -0.0421 | 0.189 | 1,080.9628 | 0.089132 | -494.016525 | -494.009021 | -494.008077 | -494.048504 | 28.502 |
InChI=1S/C4H3FN2O2/c5-3-1-2(8)4(6)7-9-3/h1H,(H2,6,7) | NC1=NOC(F)=CC1=O | 3.34072 | 1.38857 | 0.981 | 0.8839 | 61.14 | -0.248 | -0.057 | 0.1909 | 1,059.7846 | 0.076597 | -513.912522 | -513.905045 | -513.904101 | -513.944602 | 27.716 |
InChI=1S/C3H3FN4O/c4-3-7-1(5)2(6)8-9-3/h5H,(H2,6,8) | NC1=NOC(F)=NC1=N | 3.35827 | 1.44726 | 1.0116 | 1.9346 | 61.36 | -0.2506 | -0.0518 | 0.1988 | 1,037.2257 | 0.077631 | -510.08355 | -510.076126 | -510.075182 | -510.11571 | 27.359 |
InChI=1S/C3H2FN3O2/c4-3-6-2(8)1(5)7-9-3/h(H2,5,7) | NC1=NOC(F)=NC1=O | 3.38952 | 1.45269 | 1.01687 | 2.9403 | 56.17 | -0.2653 | -0.0687 | 0.1966 | 1,016.7601 | 0.06488 | -529.976737 | -529.969195 | -529.968251 | -530.010375 | 26.605 |
InChI=1S/C4H4FN3O/c5-2-1-9-8-4(7)3(2)6/h1,6H,(H2,7,8) | NC1=NOC=C(F)C1=N | 2.44979 | 1.8048 | 1.03965 | 0.5821 | 67.11 | -0.2247 | -0.0505 | 0.1741 | 1,025.4553 | 0.089312 | -494.005362 | -493.9979 | -493.996955 | -494.037193 | 28.535 |
InChI=1S/C4H3FN2O2/c5-2-1-9-7-4(6)3(2)8/h1H,(H2,6,7) | NC1=NOC=C(F)C1=O | 2.46439 | 1.80817 | 1.04326 | 1.5186 | 62 | -0.2409 | -0.067 | 0.1739 | 1,008.3387 | 0.076744 | -513.89714 | -513.88972 | -513.888776 | -513.929017 | 27.749 |
InChI=1S/C3H3FN4O/c4-2-1(5)3(6)8-9-7-2/h5H,(H2,6,8) | NC1=NON=C(F)C1=N | 2.52457 | 1.81802 | 1.0574 | 2.9045 | 63.85 | -0.2418 | -0.0812 | 0.1605 | 998.8464 | 0.076812 | -510.021854 | -510.014495 | -510.013551 | -510.053654 | 27.842 |
InChI=1S/C3H2FN3O2/c4-2-1(8)3(5)7-9-6-2/h(H2,5,7) | NC1=NON=C(F)C1=O | 2.54159 | 1.82124 | 1.06134 | 3.0648 | 58.93 | -0.2572 | -0.0996 | 0.1576 | 982.0671 | 0.064174 | -529.909633 | -529.902307 | -529.901362 | -529.941489 | 27.099 |
InChI=1S/C4H2F2N2O/c5-3-2(7)1-8-9-4(3)6/h1,7H | FC1=C(F)C(=N)C=NO1 | 2.34849 | 1.88129 | 1.04454 | 1.7577 | 59.82 | -0.2482 | -0.074 | 0.1743 | 989.3622 | 0.064194 | -537.884315 | -537.877361 | -537.876417 | -537.916054 | 25.503 |
InChI=1S/C3H2FNO2.N2/c4-2(1-5)3(6)7;1-2/h5H,(H,6,7); | OC1=C(F)C(=N)N=NO1 | 1.93964 | 1.06497 | 0.76434 | 1.3685 | 57.1 | -0.2484 | -0.0519 | 0.1965 | 1,371.3002 | 0.058672 | -530.005548 | -529.994797 | -529.993853 | -530.046352 | 32.188 |
InChI=1S/C3HF2NO.N2/c4-2(1-6)3(5)7;1-2/h6H; | FC1=C(F)C(=N)N=NO1 | 1.96129 | 1.0268 | 0.7409 | 3.0895 | 53.56 | -0.2623 | -0.0656 | 0.1967 | 1,376.9775 | 0.04588 | -554.02353 | -554.012958 | -554.012014 | -554.064374 | 30.986 |
InChI=1S/C4H4F2N3/c5-2-1-8-9-4(7)3(2)6/h1-2,7,9H/t2-/m0/s1 | FC1=C(F)C(=N)NN=C1 | 2.33516 | 1.86304 | 1.03628 | 2.8054 | 63.14 | -0.2245 | -0.0591 | 0.1653 | 1,007.8009 | 0.077542 | -518.047719 | -518.040681 | -518.039737 | -518.079381 | 26.41 |
InChI=1S/C4H3FN2O2/c5-2-1-7-9-4(6)3(2)8/h1,6,8H | OC1=C(F)C=NOC1=N | 2.39342 | 1.87604 | 1.05169 | 0.279 | 63.39 | -0.2397 | -0.0687 | 0.171 | 1,000.4453 | 0.076971 | -513.88847 | -513.881439 | -513.880495 | -513.920071 | 26.523 |
InChI=1S/C4H2F2N2O/c5-2-1-8-9-4(7)3(2)6/h1,7H | FC1=C(F)C(=N)ON=C1 | 2.34853 | 1.86164 | 1.03847 | 2.1567 | 59.52 | -0.2522 | -0.0825 | 0.1696 | 992.1685 | 0.063822 | -537.893132 | -537.886103 | -537.885159 | -537.924987 | 25.738 |
Subsets and Splits