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/C6H10/c1-2-5(1)6-3-4-6/h5-6H,1-4H2 | C1CC1C1CC1 | 9.20498 | 2.24291 | 2.01331 | 0 | 60.97 | -0.2473 | 0.0925 | 0.3399 | 665.6195 | 0.143702 | -234.469389 | -234.463258 | -234.462314 | -234.499031 | 23.14 |
InChI=1S/C5H8O/c1-2-4(1)5-3-6-5/h4-5H,1-3H2/t5-/m1/s1 | C1CC1C1CO1 | 10.07023 | 2.28283 | 2.06299 | 1.8416 | 53.86 | -0.2596 | 0.0938 | 0.3534 | 624.9793 | 0.119787 | -270.392715 | -270.386836 | -270.385891 | -270.422223 | 21.36 |
InChI=1S/C5H9N/c1-2-5(1)6-3-4-6/h5H,1-4H2 | C1CC1N1CC1 | 8.24798 | 2.66153 | 2.59489 | 1.0782 | 56.86 | -0.2188 | 0.0925 | 0.3114 | 568.5492 | 0.132005 | -250.500016 | -250.494143 | -250.493199 | -250.5293 | 22.08 |
InChI=1S/C4H8N2/c1-3(5-1)4-2-6-4/h3-6H,1-2H2/t3-,4-/m1/s1 | C1NC1C1CN1 | 8.59504 | 2.64585 | 2.63113 | 2.8886 | 53.03 | -0.2328 | 0.0704 | 0.3032 | 550.0663 | 0.121976 | -266.553159 | -266.547497 | -266.546553 | -266.582241 | 20.774 |
InChI=1S/C4H7NO/c1-3(5-1)4-2-6-4/h3-5H,1-2H2/t3-,4-/m1/s1 | C1NC1C1CO1 | 10.64531 | 2.29727 | 2.08154 | 2.6444 | 50.31 | -0.2493 | 0.0746 | 0.3238 | 605.2204 | 0.108598 | -286.432042 | -286.426314 | -286.42537 | -286.461426 | 20.405 |
InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m1/s1 | C1OC1C1CO1 | 8.58988 | 2.85701 | 2.76639 | 1.903 | 45.96 | -0.2647 | 0.0726 | 0.3373 | 507.0283 | 0.096139 | -306.31359 | -306.308102 | -306.307158 | -306.34263 | 19.299 |
InChI=1S/C6H8/c1-3-4(1)6-2-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6+ | C1C2C1C1CC21 | 7.4064 | 3.88262 | 3.77802 | 0.339 | 55.33 | -0.2073 | 0.0868 | 0.2941 | 449.4946 | 0.121076 | -233.219124 | -233.214384 | -233.21344 | -233.2467 | 19.575 |
InChI=1S/C5H7N/c1-2-3(1)5-4(2)6-5/h2-6H,1H2/t2-,3+,4-,5+ | C1C2C1C1NC21 | 7.5551 | 4.04959 | 3.93446 | 1.6601 | 52.06 | -0.2059 | 0.0799 | 0.2857 | 426.3704 | 0.109564 | -249.25941 | -249.254832 | -249.253888 | -249.286862 | 18.749 |
InChI=1S/C5H6O/c1-2-3(1)5-4(2)6-5/h2-5H,1H2/t2-,3+,4-,5+ | C1C2C1C1OC21 | 7.66602 | 4.16292 | 4.02296 | 1.8604 | 48.16 | -0.2318 | 0.0634 | 0.2952 | 409.078 | 0.09688 | -269.144656 | -269.140183 | -269.139239 | -269.172057 | 17.954 |
InChI=1S/C5H7N/c1-3-4(1)6-2-5(3)6/h3-5H,1-2H2/t3-,4+,5-,6?/m0/s1 | C1C2C1N1CC21 | 7.69936 | 4.03933 | 3.91927 | 1.5349 | 52 | -0.2206 | 0.0711 | 0.2917 | 427.1373 | 0.109407 | -249.257629 | -249.253018 | -249.252074 | -249.285119 | 18.623 |
InChI=1S/C4H6N2/c5-1-2(5)4-3(1)6-4/h1-6H/t1-,2+,3-,4+ | N1C2C1C1NC21 | 7.83461 | 4.13288 | 3.97847 | 2.8506 | 48.92 | -0.2009 | 0.0708 | 0.2717 | 409.7592 | 0.097677 | -265.289023 | -265.284536 | -265.283592 | -265.316426 | 18.091 |
InChI=1S/C4H5NO/c5-1-2(5)4-3(1)6-4/h1-5H/t1-,2+,3-,4+ | N1C2C1C1OC21 | 7.96507 | 4.25305 | 4.06914 | 3.3094 | 44.98 | -0.2233 | 0.0552 | 0.2785 | 392.5089 | 0.085037 | -285.174014 | -285.169639 | -285.168695 | -285.20136 | 17.268 |
InChI=1S/C4H4O2/c5-1-2(5)4-3(1)6-4/h1-4H/t1-,2+,3-,4+ | O1C2C1C1OC21 | 8.11323 | 4.36927 | 4.15208 | 3.1711 | 41.15 | -0.256 | 0.0396 | 0.2955 | 376.0072 | 0.072361 | -305.057353 | -305.053089 | -305.052145 | -305.084646 | 16.443 |
InChI=1S/C5H7N/c1-3-2-6-4(1)5(3)6/h3-5H,1-2H2/t3-,4-,5+,6?/m0/s1 | C1C2C3C1CN23 | 6.1754 | 5.44278 | 4.33078 | 1.7558 | 52.12 | -0.2359 | 0.0934 | 0.3294 | 400.0483 | 0.110586 | -249.280474 | -249.276201 | -249.275257 | -249.307696 | 17.203 |
InChI=1S/C6H8/c1-3-2-5-4(1)6(3)5/h3-6H,1-2H2/t3-,4+,5-,6+ | C1C2C3CC1C23 | 5.97304 | 5.2497 | 4.16578 | 0.2808 | 55.83 | -0.2442 | 0.1074 | 0.3515 | 420.7831 | 0.122208 | -233.24225 | -233.237852 | -233.236908 | -233.269547 | 18.147 |
InChI=1S/C5H7N/c1-3-2-5-4(1)6(3)5/h3-5H,1-2H2/t3-,4+,5-,6? | C1C2C3CC1N23 | 6.30002 | 5.36887 | 4.24885 | 1.6922 | 52.04 | -0.2409 | 0.0905 | 0.3314 | 402.5187 | 0.110858 | -249.292101 | -249.287806 | -249.286862 | -249.319353 | 17.15 |
InChI=1S/C5H7N/c1-3-4-2-6(1)5(3)4/h3-5H,1-2H2/t3-,4+,5- | C1C2C3CN1C23 | 6.18567 | 5.559 | 4.35023 | 1.6597 | 52.16 | -0.2238 | 0.0883 | 0.3121 | 397.6097 | 0.110471 | -249.269471 | -249.265191 | -249.264247 | -249.29668 | 17.297 |
InChI=1S/C5H6O/c1-2-4-3(1)6-5(2)4/h2-5H,1H2/t2-,3+,4-,5-/m1/s1 | C1C2C3OC1C23 | 6.29327 | 5.52309 | 4.39133 | 1.7566 | 48.29 | -0.2298 | 0.084 | 0.3137 | 384.9781 | 0.097855 | -269.154939 | -269.150758 | -269.149814 | -269.182103 | 16.78 |
InChI=1S/C6H6/c1-2-3(1)6-4(1)5(2)6/h1-6H/t1-,2+,3-,4+,5-,6+ | C12C3C1C1C2C31 | 6.96309 | 5.38545 | 5.38524 | 0.0001 | 51.49 | -0.2242 | 0.085 | 0.3092 | 362.9129 | 0.097379 | -231.975652 | -231.971606 | -231.970662 | -232.002516 | 16.7 |
InChI=1S/C5H5N/c1-2-3(1)6-4(1)5(2)6/h1-5H/t1-,2+,3-,4+,5-,6? | C12C3C1N1C2C31 | 7.20593 | 5.64602 | 5.53085 | 1.9051 | 47.5 | -0.2152 | 0.0669 | 0.2821 | 344.2262 | 0.085878 | -248.018573 | -248.014653 | -248.013709 | -248.045371 | 15.652 |
InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H | C1=CN=NC=C1 | 6.27422 | 5.98676 | 3.06356 | 3.9853 | 48.99 | -0.2329 | -0.0503 | 0.1826 | 412.1508 | 0.076104 | -264.226909 | -264.222683 | -264.221738 | -264.254291 | 15.478 |
InChI=1S/C3H3N3/c1-2-4-6-5-3-1/h1-3H | C1=CN=NN=C1 | 6.37607 | 6.29157 | 3.16677 | 4.753 | 45.02 | -0.2556 | -0.0696 | 0.186 | 391.8571 | 0.063368 | -280.24835 | -280.244113 | -280.243169 | -280.275768 | 14.974 |
InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H | C1=NN=CN=N1 | 6.85315 | 6.3438 | 3.29432 | 0.0004 | 41.23 | -0.2475 | -0.1121 | 0.1355 | 369.6437 | 0.051463 | -296.285473 | -296.281268 | -296.280324 | -296.312924 | 14.117 |
InChI=1S/C2H2N4/c1-3-2-5-6-4-1/h1-2H | C1=NN=NC=N1 | 6.76114 | 6.45723 | 3.30285 | 2.5272 | 40.74 | -0.2631 | -0.1005 | 0.1627 | 369.079 | 0.051491 | -296.296482 | -296.292265 | -296.291321 | -296.323929 | 14.143 |
InChI=1S/C2H2N4/c1-2-4-6-5-3-1/h1-2H | C1=NN=NN=C1 | 6.64966 | 6.41692 | 3.26561 | 4.38 | 41.36 | -0.2639 | -0.0979 | 0.166 | 372.8252 | 0.050401 | -296.265627 | -296.261303 | -296.260359 | -296.293176 | 14.62 |
InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6) | CC1=CC=NN1 | 9.07138 | 3.47643 | 2.55327 | 2.6766 | 51.32 | -0.2317 | 0.026 | 0.2577 | 501.8132 | 0.09876 | -265.44066 | -265.435164 | -265.43422 | -265.469825 | 19.333 |
InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3 | CC1=CC=NO1 | 9.28026 | 3.56436 | 2.61716 | 3.1194 | 48.06 | -0.2527 | -0.0071 | 0.2456 | 483.7794 | 0.08558 | -285.293918 | -285.288674 | -285.28773 | -285.322634 | 18.293 |
InChI=1S/C3H5N3/c1-3-2-4-6-5-3/h2H,1H3,(H,4,5,6) | CC1=CN=NN1 | 9.49204 | 3.5053 | 2.60151 | 4.8091 | 47.65 | -0.251 | 0.0018 | 0.2527 | 483.3848 | 0.086723 | -281.476832 | -281.471555 | -281.470611 | -281.50559 | 18.283 |
InChI=1S/C3H4N2O/c1-3-2-4-5-6-3/h2H,1H3 | CC1=CN=NO1 | 9.75353 | 3.57369 | 2.65866 | 4.0664 | 44.67 | -0.2707 | -0.0356 | 0.2351 | 466.4947 | 0.073075 | -301.335636 | -301.330443 | -301.329499 | -301.364219 | 17.83 |
InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) | CC1=CNN=C1 | 9.10398 | 3.38084 | 2.50355 | 2.2444 | 51.05 | -0.2321 | 0.028 | 0.2601 | 508.6768 | 0.098771 | -265.437885 | -265.43239 | -265.431446 | -265.467001 | 19.376 |
InChI=1S/C3H5N3/c1-3-2-4-6-5-3/h2H,1H3,(H,4,5,6) | CC1=CNN=N1 | 9.39394 | 3.54635 | 2.61617 | 4.1169 | 47.56 | -0.2499 | 0.0027 | 0.2526 | 482.4411 | 0.086525 | -281.476938 | -281.471586 | -281.470642 | -281.506126 | 18.403 |
InChI=1S/C4H5NO/c1-4-2-5-6-3-4/h2-3H,1H3 | CC1=CON=C1 | 9.1962 | 3.39821 | 2.5201 | 3.2522 | 47.4 | -0.2549 | -0.008 | 0.247 | 496.1172 | 0.08571 | -285.288405 | -285.283174 | -285.28223 | -285.317103 | 18.255 |
InChI=1S/C3H4N2O/c1-3-2-6-5-4-3/h2H,1H3 | CC1=CON=N1 | 9.36373 | 3.56633 | 2.62477 | 3.6981 | 44.18 | -0.2697 | -0.0371 | 0.2326 | 471.3661 | 0.073073 | -301.332569 | -301.327367 | -301.326423 | -301.361273 | 17.814 |
InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6) | CC1=NC=NN1 | 9.44739 | 3.63796 | 2.67033 | 3.1055 | 46.94 | -0.2565 | 0.011 | 0.2675 | 474.9449 | 0.087311 | -281.505078 | -281.499734 | -281.49879 | -281.534576 | 18.063 |
InChI=1S/C3H4N2O/c1-3-4-2-5-6-3/h2H,1H3 | CC1=NC=NO1 | 9.67338 | 3.72795 | 2.73673 | 1.8949 | 43.55 | -0.2874 | -0.0235 | 0.2639 | 457.4821 | 0.074104 | -301.359287 | -301.354167 | -301.353223 | -301.388116 | 17.122 |
InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6) | CC1=NNC=C1 | 8.97305 | 3.51644 | 2.56659 | 1.9119 | 51.26 | -0.2393 | 0.0296 | 0.2689 | 500.7111 | 0.098676 | -265.440996 | -265.435575 | -265.43463 | -265.469779 | 19.456 |
InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6) | CC1=NNC=N1 | 9.32124 | 3.6878 | 2.68634 | 2.3091 | 47.01 | -0.2566 | 0.0134 | 0.27 | 473.5053 | 0.087309 | -281.504745 | -281.499538 | -281.498594 | -281.533357 | 18.13 |
InChI=1S/C3H5N3/c1-3-2-4-6-5-3/h2H,1H3,(H,4,5,6) | CC1=NNN=C1 | 9.45338 | 3.55163 | 2.62373 | 0.5006 | 47.14 | -0.2584 | 0.0012 | 0.2596 | 481.1012 | 0.087282 | -281.482952 | -281.47767 | -281.476726 | -281.511891 | 18.12 |
InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6) | CC1=NNN=N1 | 9.77353 | 3.71834 | 2.73933 | 2.0655 | 43.44 | -0.2882 | -0.0242 | 0.264 | 456.0168 | 0.075037 | -297.52358 | -297.518433 | -297.517488 | -297.55255 | 17.141 |
InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3 | CC1=NOC=C1 | 9.19708 | 3.52282 | 2.58813 | 2.8649 | 47.54 | -0.2618 | -0.0052 | 0.2566 | 487.3888 | 0.085647 | -285.292217 | -285.28705 | -285.286106 | -285.320703 | 18.326 |
InChI=1S/C3H4N2O/c1-3-4-2-6-5-3/h2H,1H3 | CC1=NOC=N1 | 9.57415 | 3.68605 | 2.7061 | 1.0701 | 43.3 | -0.2916 | -0.0228 | 0.2687 | 460.9254 | 0.074202 | -301.357553 | -301.352551 | -301.351607 | -301.385939 | 17.13 |
InChI=1S/C3H4N2O/c1-3-2-4-6-5-3/h2H,1H3 | CC1=NON=C1 | 9.49364 | 3.55271 | 2.6275 | 3.7027 | 43.87 | -0.3017 | -0.0417 | 0.26 | 471.0874 | 0.073559 | -301.316399 | -301.311329 | -301.310385 | -301.344913 | 17.396 |
InChI=1S/C2H3N3O/c1-2-3-5-6-4-2/h1H3 | CC1=NON=N1 | 9.72565 | 3.72581 | 2.7397 | 2.7404 | 40.37 | -0.3198 | -0.0698 | 0.25 | 446.7216 | 0.061106 | -317.361117 | -317.356099 | -317.355155 | -317.389628 | 16.782 |
InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3 | CN1C=CC=N1 | 9.0053 | 3.72959 | 2.68228 | 2.2871 | 51.67 | -0.2378 | 0.0247 | 0.2625 | 484.7442 | 0.098746 | -265.433051 | -265.427628 | -265.426683 | -265.462467 | 18.727 |
InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3 | CN1C=CN=N1 | 9.46656 | 3.76303 | 2.73947 | 4.458 | 47.81 | -0.2576 | 0.0014 | 0.2591 | 465.914 | 0.086738 | -281.469893 | -281.46469 | -281.463746 | -281.498675 | 17.769 |
InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3 | CN1C=NC=N1 | 9.51162 | 3.77655 | 2.75015 | 3.1995 | 47.14 | -0.2624 | 0.0091 | 0.2716 | 463.9201 | 0.0876 | -281.495234 | -281.490084 | -281.48914 | -281.523946 | 17.404 |
InChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3 | CN1C=NN=C1 | 9.5155 | 3.65372 | 2.68514 | 5.9568 | 46.86 | -0.2491 | 0.0168 | 0.2659 | 471.1624 | 0.086813 | -281.482892 | -281.477525 | -281.476581 | -281.512576 | 17.816 |
InChI=1S/C2H4N4/c1-6-2-3-4-5-6/h2H,1H3 | CN1C=NN=N1 | 9.84085 | 3.80249 | 2.79136 | 5.7041 | 43.54 | -0.2827 | -0.0149 | 0.2678 | 448.3989 | 0.074633 | -297.510804 | -297.505584 | -297.50464 | -297.5407 | 16.822 |
InChI=1S/C3H5N3/c1-6-4-2-3-5-6/h2-3H,1H3 | CN1N=CC=N1 | 9.28884 | 3.90083 | 2.79631 | 0.4905 | 47.91 | -0.2587 | -0.0011 | 0.2577 | 460.0451 | 0.087299 | -281.476967 | -281.471735 | -281.470791 | -281.506215 | 17.47 |
InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3 | CN1N=CN=N1 | 9.81413 | 3.92888 | 2.85647 | 2.7916 | 43.9 | -0.2907 | -0.0245 | 0.2662 | 441.7219 | 0.075306 | -297.516418 | -297.511409 | -297.510464 | -297.545036 | 16.511 |
InChI=1S/CH3N5/c1-6-4-2-3-5-6/h1H3 | CN1N=NN=N1 | 10.19566 | 3.95813 | 2.90382 | 4.7538 | 40.22 | -0.3198 | -0.0474 | 0.2723 | 426.1476 | 0.062337 | -313.537245 | -313.532152 | -313.531208 | -313.567192 | 15.918 |
InChI=1S/C2H4N3O/c3-2-4-1-5-6-2/h1-3H,(H,4,5)/t2-/m0/s1 | N=C1NC=NO1 | 9.50387 | 3.97742 | 2.80395 | 3.3378 | 41.36 | -0.2313 | -0.0026 | 0.2287 | 427.0036 | 0.063044 | -317.396153 | -317.391436 | -317.390492 | -317.424066 | 16.918 |
InChI=1S/CH4N5/c2-1-3-5-6-4-1/h1-2H,(H,3,6)(H,4,5) | N=C1NN=NN1 | 9.82355 | 3.90975 | 2.79668 | 1.4387 | 41.35 | -0.2243 | -0.0198 | 0.2045 | 426.0399 | 0.063337 | -313.554802 | -313.549799 | -313.548855 | -313.582997 | 17.538 |
InChI=1S/C2H3N2O2/c3-2-5-1-4-6-2/h1-3H/t2-/m0/s1 | N=C1OC=NO1 | 9.71668 | 4.11648 | 2.8915 | 1.7372 | 37.52 | -0.2634 | -0.0221 | 0.2413 | 408.4841 | 0.050594 | -337.265273 | -337.260902 | -337.259958 | -337.292965 | 15.318 |
InChI=1S/CH2N3O2/c2-1-5-3-4-6-1/h1-2H | N=C1ON=NO1 | 10.15434 | 4.1248 | 2.93327 | 1.3883 | 34.59 | -0.2947 | -0.0759 | 0.2189 | 394.0664 | 0.037566 | -353.269456 | -353.265112 | -353.264168 | -353.297148 | 14.861 |
InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6) | NC1=CC=NN1 | 9.26884 | 3.6096 | 2.61073 | 3.385 | 47.71 | -0.206 | 0.038 | 0.244 | 473.2325 | 0.087866 | -281.48553 | -281.480242 | -281.479298 | -281.513921 | 19.271 |
InChI=1S/C3H4N2O/c4-3-1-2-5-6-3/h1-2H,4H2 | NC1=CC=NO1 | 9.47028 | 3.73148 | 2.68299 | 3.8286 | 44.81 | -0.218 | 0.0127 | 0.2307 | 454.2223 | 0.0748 | -301.343578 | -301.338618 | -301.337674 | -301.371585 | 18.261 |
InChI=1S/C2H4N4/c3-2-1-4-6-5-2/h1H,(H3,3,4,5,6) | NC1=CN=NN1 | 9.71187 | 3.64488 | 2.66238 | 5.383 | 44.26 | -0.2234 | 0.0126 | 0.236 | 454.6522 | 0.075741 | -297.520999 | -297.515908 | -297.514964 | -297.549226 | 18.253 |
InChI=1S/C2H3N3O/c3-2-1-4-5-6-2/h1H,3H2 | NC1=CN=NO1 | 9.94981 | 3.71927 | 2.71196 | 5.0217 | 41.95 | -0.2338 | -0.0171 | 0.2167 | 438.4749 | 0.061867 | -317.386479 | -317.381399 | -317.380455 | -317.414547 | 18.297 |
InChI=1S/C3H5N3/c4-3-1-5-6-2-3/h1-2H,4H2,(H,5,6) | NC1=CNN=C1 | 9.31893 | 3.50517 | 2.55541 | 2.6547 | 47.66 | -0.1956 | 0.0301 | 0.2257 | 479.6864 | 0.087859 | -281.480583 | -281.475278 | -281.474334 | -281.509007 | 19.37 |
InChI=1S/C2H4N4/c3-2-1-4-6-5-2/h1H,(H3,3,4,5,6) | NC1=CNN=N1 | 9.64217 | 3.69719 | 2.68224 | 4.0185 | 44.3 | -0.2126 | 0.0044 | 0.217 | 452.8301 | 0.075973 | -297.523583 | -297.518606 | -297.517662 | -297.55163 | 18.15 |
InChI=1S/C3H4N2O/c4-3-1-5-6-2-3/h1-2H,4H2 | NC1=CON=C1 | 9.42742 | 3.52572 | 2.57455 | 3.9291 | 44.15 | -0.2186 | -0.0048 | 0.2138 | 467.0228 | 0.074853 | -301.330754 | -301.325742 | -301.324798 | -301.358946 | 18.119 |
InChI=1S/C2H3N3O/c3-2-1-6-5-4-2/h1H,3H2 | NC1=CON=N1 | 9.69666 | 3.72109 | 2.69764 | 4.0976 | 40.94 | -0.2311 | -0.0346 | 0.1965 | 441.012 | 0.062456 | -317.377404 | -317.372496 | -317.371552 | -317.405485 | 17.458 |
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) | NC1=NC=NN1 | 9.66876 | 3.80816 | 2.74184 | 3.6291 | 43.39 | -0.2268 | 0.0283 | 0.255 | 445.3236 | 0.076735 | -297.554699 | -297.549748 | -297.548803 | -297.582689 | 17.921 |
InChI=1S/C2H3N3O/c3-2-4-1-5-6-2/h1H,(H2,3,4,5) | NC1=NC=NO1 | 9.86886 | 3.93452 | 2.81731 | 3.0643 | 40.19 | -0.2475 | 0.0015 | 0.249 | 427.0676 | 0.063595 | -317.41389 | -317.409159 | -317.408214 | -317.441698 | 17.011 |
InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6) | NC1=NNC=C1 | 9.17106 | 3.66535 | 2.6282 | 1.7832 | 47.71 | -0.2006 | 0.0347 | 0.2353 | 471.2006 | 0.088014 | -281.489179 | -281.48403 | -281.483086 | -281.517285 | 19.284 |
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) | NC1=NNC=N1 | 9.53874 | 3.86975 | 2.76025 | 1.9435 | 43.5 | -0.2143 | 0.0189 | 0.2332 | 443.4355 | 0.076774 | -297.555801 | -297.550925 | -297.549981 | -297.583688 | 17.915 |
InChI=1S/C2H4N4/c3-2-1-4-6-5-2/h1H,(H3,3,4,5,6) | NC1=NNN=C1 | 9.67915 | 3.70809 | 2.6898 | 1.525 | 43.82 | -0.2181 | 0.006 | 0.2241 | 451.4203 | 0.076571 | -297.530335 | -297.525359 | -297.524415 | -297.558364 | 18.02 |
InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6) | NC1=NNN=N1 | 10.01649 | 3.90958 | 2.81885 | 2.3205 | 40.14 | -0.2385 | -0.0191 | 0.2194 | 425.7517 | 0.064539 | -313.573888 | -313.56915 | -313.568206 | -313.6017 | 16.955 |
InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5) | NC1=NOC=C1 | 9.39312 | 3.67878 | 2.65177 | 3.1792 | 44.1 | -0.2328 | 0.0029 | 0.2357 | 457.8147 | 0.07509 | -301.341304 | -301.336451 | -301.335506 | -301.36923 | 17.997 |
InChI=1S/C2H3N3O/c3-2-4-1-6-5-2/h1H,(H2,3,5) | NC1=NOC=N1 | 9.79231 | 3.875 | 2.78226 | 1.8006 | 39.9 | -0.2447 | -0.0138 | 0.2309 | 430.7491 | 0.06371 | -317.409527 | -317.404846 | -317.403902 | -317.437319 | 16.859 |
InChI=1S/C2H3N3O/c3-2-1-4-6-5-2/h1H,(H2,3,5) | NC1=NON=C1 | 9.71106 | 3.71523 | 2.69493 | 4.3899 | 40.64 | -0.2516 | -0.0343 | 0.2173 | 441.3213 | 0.062933 | -317.364547 | -317.359794 | -317.35885 | -317.392436 | 17.141 |
InChI=1S/CH2N4O/c2-1-3-5-6-4-1/h(H2,2,4) | NC1=NON=N1 | 10.00708 | 3.92257 | 2.82346 | 3.6429 | 37.11 | -0.2663 | -0.0625 | 0.2038 | 416.0147 | 0.050629 | -333.411326 | -333.406666 | -333.405722 | -333.439115 | 16.477 |
InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6) | O=C1NC=NN1 | 9.51486 | 3.93819 | 2.78534 | 2.7251 | 39.58 | -0.2283 | 0.0138 | 0.2421 | 424.7483 | 0.064276 | -317.447668 | -317.44298 | -317.442036 | -317.475538 | 16.736 |
InChI=1S/C2H2N2O2/c5-2-3-1-4-6-2/h1H,(H,3,4,5) | O=C1NC=NO1 | 9.67134 | 4.03934 | 2.8493 | 5.0233 | 36.38 | -0.2655 | -0.0128 | 0.2527 | 409.3135 | 0.05129 | -337.302324 | -337.297902 | -337.296958 | -337.330027 | 15.501 |
InChI=1S/CH2N4O/c6-1-2-4-5-3-1/h(H2,2,3,4,5,6) | O=C1NN=NN1 | 9.9632 | 3.97553 | 2.84165 | 0.3207 | 36.4 | -0.261 | -0.0285 | 0.2325 | 407.6505 | 0.051932 | -333.464063 | -333.459537 | -333.458592 | -333.491833 | 15.761 |
InChI=1S/CHN3O2/c5-1-2-3-4-6-1/h(H,2,4,5) | O=C1NN=NO1 | 10.15858 | 4.07493 | 2.90831 | 2.925 | 33.27 | -0.2987 | -0.059 | 0.2397 | 392.3951 | 0.038735 | -353.321142 | -353.31678 | -353.315835 | -353.348826 | 14.809 |
InChI=1S/C2HNO3/c4-2-5-1-3-6-2/h1H | O=C1OC=NO1 | 9.89124 | 4.17925 | 2.93792 | 3.3641 | 32.83 | -0.2998 | -0.0327 | 0.2672 | 391.4571 | 0.038724 | -357.171724 | -357.167571 | -357.166627 | -357.199275 | 14.093 |
InChI=1S/CN2O3/c4-1-5-2-3-6-1 | O=C1ON=NO1 | 10.34972 | 4.18995 | 2.98252 | 1.0079 | 30.02 | -0.3348 | -0.088 | 0.2469 | 377.0208 | 0.025718 | -373.17391 | -373.16979 | -373.168845 | -373.201448 | 13.622 |
InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6) | OC1=CC=NN1 | 9.38962 | 3.68604 | 2.64694 | 2.8587 | 43.41 | -0.2185 | 0.0394 | 0.258 | 453.3207 | 0.075424 | -301.36359 | -301.358611 | -301.357667 | -301.391634 | 18.193 |
InChI=1S/C3H4N2O/c6-3-1-4-5-2-3/h1-2,6H,(H,4,5) | OC1=CNN=C1 | 9.42952 | 3.56336 | 2.58609 | 0.8594 | 43.61 | -0.2132 | 0.0237 | 0.2369 | 460.0724 | 0.075398 | -301.357437 | -301.352423 | -301.351479 | -301.385553 | 18.266 |
InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) | OC1=CNN=N1 | 9.78282 | 3.77389 | 2.72332 | 2.8417 | 40.29 | -0.2326 | -0.0042 | 0.2284 | 432.8267 | 0.063735 | -317.402836 | -317.398234 | -317.39729 | -317.43057 | 16.777 |
InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6) | OC1=NC=NN1 | 9.81968 | 3.89319 | 2.78789 | 2.1239 | 39.16 | -0.2453 | 0.025 | 0.2703 | 425.543 | 0.064546 | -317.434422 | -317.429848 | -317.428904 | -317.462134 | 16.463 |
InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6) | OC1=NNC=C1 | 9.29881 | 3.73993 | 2.6672 | 2.1199 | 43.57 | -0.2207 | 0.0271 | 0.2478 | 451.1913 | 0.075725 | -301.369263 | -301.364445 | -301.363501 | -301.397117 | 17.982 |
InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6) | OC1=NNC=N1 | 9.69787 | 3.94239 | 2.80294 | 2.8755 | 39.4 | -0.2392 | 0.0082 | 0.2475 | 424.4139 | 0.064531 | -317.433049 | -317.428506 | -317.427562 | -317.460725 | 16.443 |
InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) | OC1=NNN=C1 | 9.81669 | 3.7809 | 2.7296 | 1.2703 | 39.79 | -0.2405 | -0.0028 | 0.2377 | 431.818 | 0.064229 | -317.408548 | -317.403907 | -317.402963 | -317.436318 | 16.703 |
InChI=1S/CH2N4O/c6-1-2-4-5-3-1/h(H2,2,3,4,5,6) | OC1=NNN=N1 | 10.18544 | 3.98278 | 2.8632 | 0.8171 | 36.17 | -0.269 | -0.0312 | 0.2378 | 406.9969 | 0.052337 | -333.449362 | -333.444983 | -333.444039 | -333.476952 | 15.375 |
InChI=1S/C3H3NO2/c5-3-1-2-6-4-3/h1-2H,(H,4,5) | OC1=NOC=C1 | 9.52134 | 3.75318 | 2.69202 | 1.6519 | 40.1 | -0.2581 | -0.0063 | 0.2518 | 438.1162 | 0.062841 | -321.219665 | -321.215152 | -321.214207 | -321.247368 | 16.549 |
InChI=1S/C2H2N2O2/c5-2-3-1-6-4-2/h1H,(H,4,5) | OC1=NOC=N1 | 9.95029 | 3.94579 | 2.82538 | 2.7179 | 35.95 | -0.2744 | -0.0275 | 0.2469 | 412.1914 | 0.0514 | -337.28389 | -337.279525 | -337.27858 | -337.311504 | 15.356 |
InChI=1S/CHN3O2/c5-1-2-4-6-3-1/h(H,3,5) | OC1=NON=N1 | 10.15061 | 3.99473 | 2.86659 | 2.5588 | 33.31 | -0.3005 | -0.0778 | 0.2227 | 397.7928 | 0.038285 | -353.283458 | -353.279122 | -353.278177 | -353.311065 | 14.948 |
InChI=1S/C5H7NO/c1-3-4-5(2)6-7/h7H,1-2H3 | CC#CC(C)=NO | 7.73481 | 1.18757 | 1.0428 | 0.9081 | 69.69 | -0.2248 | -0.0214 | 0.2034 | 1,093.1501 | 0.110277 | -324.519277 | -324.510558 | -324.509614 | -324.554872 | 28.751 |
InChI=1S/C5H7NO/c1-3-4-5(2)6-7/h1,7H,4H2,2H3 | CC(CC#C)=NO | 6.12319 | 1.43744 | 1.3165 | 0.4796 | 62.57 | -0.2492 | 0.0065 | 0.2556 | 906.4382 | 0.110179 | -324.50612 | -324.49791 | -324.496966 | -324.539 | 28.728 |
InChI=1S/C4H6N2O/c1-4(6-7)2-3-5/h7H,2H2,1H3 | CC(CC#N)=NO | 6.17177 | 1.44882 | 1.32144 | 3.5818 | 57.7 | -0.2661 | -0.0126 | 0.2536 | 880.8138 | 0.099907 | -340.613712 | -340.605857 | -340.604913 | -340.646583 | 26.606 |
InChI=1S/C4H7NO2/c1-4(5-7)2-3-6/h3,7H,2H2,1H3 | CC(CC=O)=NO | 6.11744 | 1.42368 | 1.28103 | 2.0372 | 58.32 | -0.2459 | -0.0382 | 0.2077 | 906.7981 | 0.110176 | -361.684892 | -361.676647 | -361.675703 | -361.718785 | 27.474 |
InChI=1S/C4H9NO2/c1-4(5-7)2-3-6/h6-7H,2-3H2,1H3 | CC(CCO)=NO | 6.38612 | 1.21078 | 1.09517 | 0.8991 | 60.51 | -0.2419 | 0.0103 | 0.2523 | 1,051.1719 | 0.134383 | -362.871515 | -362.862829 | -362.861885 | -362.905081 | 29.947 |
InChI=1S/C5H11NO/c1-3-4-5(2)6-7/h7H,3-4H2,1-2H3 | CCCC(C)=NO | 6.2683 | 1.20744 | 1.0926 | 0.7013 | 67.93 | -0.2382 | 0.0178 | 0.256 | 1,110.8362 | 0.157642 | -326.951186 | -326.942216 | -326.941272 | -326.984994 | 31.298 |
InChI=1S/C4H9NO2/c1-4(5-6)3-7-2/h6H,3H2,1-2H3 | COCC(C)=NO | 4.807 | 1.54627 | 1.41468 | 0.7169 | 60.44 | -0.2497 | 0.0055 | 0.2552 | 903.075 | 0.134033 | -362.862736 | -362.854073 | -362.853129 | -362.8963 | 29.454 |
InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h7-8H,1-2H3 | CC(=NO)C(C)=NO | 4.37128 | 1.2263 | 0.96903 | 0 | 71.35 | -0.2278 | -0.0326 | 0.1952 | 1,148.5611 | 0.127289 | -416.988831 | -416.979509 | -416.978565 | -417.023066 | 32.871 |
InChI=1S/C3H6N2O2/c1-2(5-7)3(4)6/h7H,1H3,(H2,4,6) | CC(=NO)C(N)=O | 4.76954 | 2.01437 | 1.42869 | 3.3526 | 54.53 | -0.2537 | -0.0387 | 0.215 | 792.723 | 0.100061 | -377.773452 | -377.765448 | -377.764504 | -377.805944 | 27.696 |
InChI=1S/C5H11NO/c1-4(2)5(3)6-7/h4,7H,1-3H3 | CC(C)C(C)=NO | 3.95026 | 1.85752 | 1.43164 | 0.5991 | 67.04 | -0.2393 | 0.0188 | 0.2581 | 904.2528 | 0.157266 | -326.951067 | -326.942156 | -326.941212 | -326.984134 | 31.926 |
Subsets and Splits