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/C5H8N2/c1-7-3-2-5(6)4-7/h2-4H,6H2,1H3 | CN1C=CC(N)=C1 | 6.88602 | 2.02282 | 1.58289 | 1.8575 | 64.76 | -0.1719 | 0.0525 | 0.2244 | 773.113 | 0.126581 | -304.724431 | -304.71724 | -304.716296 | -304.755642 | 26.188 |
InChI=1S/C5H7NO/c1-6-3-2-5(7)4-6/h2-4,7H,1H3 | CN1C=CC(O)=C1 | 6.96625 | 2.03651 | 1.59188 | 1.7744 | 60.31 | -0.1841 | 0.0475 | 0.2317 | 750.6495 | 0.114013 | -324.602433 | -324.595443 | -324.594499 | -324.633577 | 25.235 |
InChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4H,1-2H3 | CN1C=NC(C)=C1 | 7.22374 | 2.01491 | 1.60711 | 3.5741 | 63.83 | -0.2122 | 0.0367 | 0.249 | 777.9635 | 0.12626 | -304.743934 | -304.736809 | -304.735865 | -304.775338 | 24.914 |
InChI=1S/C4H7N3/c1-7-2-4(5)6-3-7/h2-3H,5H2,1H3 | CN1C=NC(N)=C1 | 7.48187 | 2.05024 | 1.62925 | 3.1927 | 60.5 | -0.1822 | 0.0386 | 0.2207 | 744.091 | 0.115616 | -320.79136 | -320.784536 | -320.783592 | -320.821974 | 24.717 |
InChI=1S/C4H6N2O/c1-6-2-4(7)5-3-6/h2-3,7H,1H3 | CN1C=NC(O)=C1 | 7.60574 | 2.0668 | 1.64202 | 3.0931 | 56.09 | -0.1973 | 0.0318 | 0.229 | 720.9454 | 0.103405 | -340.672417 | -340.665966 | -340.665022 | -340.70269 | 23.4 |
InChI=1S/C4H5N2O/c5-4-1-2-7-3-6-4/h1,3,5H,2H2 | N=C1C=COC=N1 | 5.9881 | 2.83597 | 1.92452 | 3.2038 | 55.61 | -0.2413 | -0.0317 | 0.2096 | 604.8294 | 0.081241 | -339.459869 | -339.454631 | -339.453687 | -339.488948 | 19.406 |
InChI=1S/C3H5N4/c4-3-6-1-5-2-7-3/h1,4H,2H2,(H,5,6,7) | N=C1N=CNC=N1 | 5.94332 | 2.9643 | 1.97783 | 6.8848 | 55.72 | -0.2328 | -0.0391 | 0.1937 | 593.0185 | 0.081923 | -335.643923 | -335.638467 | -335.637523 | -335.67368 | 19.719 |
InChI=1S/C3H4N3O/c4-3-5-1-7-2-6-3/h1-4H | N=C1N=COC=N1 | 6.1468 | 2.96763 | 2.00138 | 4.1255 | 51.09 | -0.2655 | -0.0496 | 0.2159 | 575.5169 | 0.069314 | -355.514134 | -355.508965 | -355.508021 | -355.543475 | 18.417 |
InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) | O=C1C=CNC=C1 | 5.72339 | 2.70335 | 1.8361 | 6.5185 | 58.94 | -0.2147 | -0.0104 | 0.2043 | 636.0533 | 0.093386 | -323.433262 | -323.427849 | -323.426905 | -323.462306 | 20.814 |
InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7) | O=C1C=CNC=N1 | 5.86771 | 2.83938 | 1.91346 | 7.3926 | 54.43 | -0.2323 | -0.0284 | 0.2039 | 604.9605 | 0.081579 | -339.489014 | -339.483703 | -339.482759 | -339.518156 | 19.72 |
InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H | O=C1C=COC=C1 | 5.89605 | 2.71273 | 1.85792 | 3.7714 | 54.33 | -0.2372 | -0.0374 | 0.1998 | 617.7884 | 0.080615 | -343.296547 | -343.291344 | -343.2904 | -343.325521 | 19.508 |
InChI=1S/C4H3NO2/c6-4-1-2-7-3-5-4/h1-3H | O=C1C=COC=N1 | 6.05207 | 2.8452 | 1.93535 | 4.7817 | 49.87 | -0.2557 | -0.0481 | 0.2076 | 587.4329 | 0.068731 | -359.354596 | -359.349462 | -359.348518 | -359.383694 | 18.555 |
InChI=1S/C3H2N2O2/c6-3-4-1-7-2-5-3/h1-2H | O=C1N=COC=N1 | 6.21503 | 2.98117 | 2.01475 | 5.2453 | 45.42 | -0.2737 | -0.0602 | 0.2136 | 558.3529 | 0.056738 | -375.410333 | -375.405204 | -375.40426 | -375.440082 | 17.612 |
InChI=1S/C3H5N4/c4-3-6-1-5-2-7-3/h1,4H,2H2,(H,5,6,7) | N=C1NC=NC=N1 | 6.10992 | 2.93275 | 1.98159 | 2.5204 | 55.13 | -0.2379 | -0.0605 | 0.1774 | 590.8998 | 0.082644 | -335.656557 | -335.651353 | -335.650409 | -335.685593 | 19.148 |
InChI=1S/C5H6NO/c6-5-3-1-2-4-7-5/h2-4,6H,1H2 | N=C1OC=CC=C1 | 5.64138 | 2.86433 | 1.89976 | 3.2154 | 61.04 | -0.2142 | -0.0473 | 0.167 | 626.3181 | 0.092406 | -323.407987 | -323.402581 | -323.401637 | -323.437096 | 20.68 |
InChI=1S/C4H5N2O/c5-4-6-2-1-3-7-4/h1-2,5H,3H2 | N=C1OC=CC=N1 | 5.80101 | 2.9884 | 1.97234 | 4.7952 | 56.62 | -0.2368 | -0.069 | 0.1678 | 597.0822 | 0.080364 | -339.455981 | -339.45062 | -339.449675 | -339.485369 | 19.747 |
InChI=1S/C4H4N2O/c5-4-3-6-1-2-7-4/h1-3,5H | N=C1OC=CN=C1 | 5.76839 | 2.94566 | 1.94992 | 2.6467 | 57 | -0.2342 | -0.0702 | 0.164 | 600.6297 | 0.080481 | -339.450073 | -339.444769 | -339.443825 | -339.47919 | 19.72 |
InChI=1S/C4H5N2O/c5-4-1-2-6-3-7-4/h1,3,5H,2H2 | N=C1OC=NC=C1 | 5.96876 | 2.87856 | 1.94199 | 1.2327 | 56.03 | -0.2407 | -0.0592 | 0.1815 | 601.5686 | 0.080879 | -339.465889 | -339.460617 | -339.459673 | -339.49494 | 19.562 |
InChI=1S/C3H4N3O/c4-3-6-1-5-2-7-3/h2,4H,1H2 | N=C1OC=NC=N1 | 6.13696 | 3.00966 | 2.01934 | 3.1519 | 51.37 | -0.2666 | -0.0812 | 0.1854 | 572.3677 | 0.068918 | -355.516778 | -355.511553 | -355.510609 | -355.54606 | 18.636 |
InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) | O=C1NC=CC=C1 | 5.67614 | 2.78831 | 1.8698 | 4.0148 | 59.34 | -0.2165 | -0.0382 | 0.1783 | 629.1283 | 0.093535 | -323.448965 | -323.443695 | -323.442751 | -323.477888 | 20.367 |
InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7) | O=C1NC=CC=N1 | 5.85008 | 2.92013 | 1.94784 | 5.7625 | 54.88 | -0.2398 | -0.0592 | 0.1806 | 598.3612 | 0.081719 | -339.498757 | -339.49358 | -339.492636 | -339.527754 | 19.314 |
InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7) | O=C1NC=CN=C1 | 5.82073 | 2.86312 | 1.91913 | 3.9263 | 55.68 | -0.2327 | -0.0614 | 0.1713 | 603.4675 | 0.08157 | -339.489875 | -339.484713 | -339.483769 | -339.51876 | 19.446 |
InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7) | O=C1NC=NC=C1 | 6.00403 | 2.80433 | 1.91151 | 2.1772 | 54.42 | -0.2462 | -0.0495 | 0.1966 | 604.0391 | 0.082053 | -339.50409 | -339.49897 | -339.498026 | -339.532954 | 19.155 |
InChI=1S/C3H3N3O/c7-3-5-1-4-2-6-3/h1-2H,(H,4,5,6,7) | O=C1NC=NC=N1 | 6.18662 | 2.94248 | 1.99406 | 4.2703 | 49.71 | -0.2704 | -0.0708 | 0.1996 | 573.4433 | 0.070235 | -355.556836 | -355.551792 | -355.550848 | -355.585782 | 18.158 |
InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H | O=C1OC=CC=C1 | 5.7214 | 2.8745 | 1.91326 | 4.4021 | 55.47 | -0.2389 | -0.06 | 0.1788 | 608.2681 | 0.080268 | -343.312201 | -343.306972 | -343.306028 | -343.34119 | 19.65 |
InChI=1S/C4H3NO2/c6-4-5-2-1-3-7-4/h1-3H | O=C1OC=CC=N1 | 5.88606 | 3.00405 | 1.98895 | 5.4728 | 51.09 | -0.2659 | -0.0815 | 0.1844 | 579.0954 | 0.068208 | -359.361259 | -359.356051 | -359.355107 | -359.390504 | 18.79 |
InChI=1S/C4H3NO2/c6-4-3-5-1-2-7-4/h1-3H | O=C1OC=CN=C1 | 5.85939 | 2.95546 | 1.96455 | 3.0076 | 51.72 | -0.2579 | -0.0857 | 0.1722 | 582.7982 | 0.068294 | -359.351415 | -359.346295 | -359.345351 | -359.380383 | 18.71 |
InChI=1S/C4H3NO2/c6-4-1-2-5-3-7-4/h1-3H | O=C1OC=NC=C1 | 6.0484 | 2.89053 | 1.95584 | 2.3383 | 50.57 | -0.2693 | -0.0727 | 0.1966 | 583.7262 | 0.06869 | -359.369049 | -359.363934 | -359.36299 | -359.398 | 18.589 |
InChI=1S/C3H2N2O2/c6-3-5-1-4-2-7-3/h1-2H | O=C1OC=NC=N1 | 6.22215 | 3.02768 | 2.03665 | 3.3389 | 45.97 | -0.2954 | -0.0947 | 0.2008 | 554.5818 | 0.05672 | -375.420808 | -375.415714 | -375.41477 | -375.449982 | 17.728 |
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 | CC1=CC=CC=C1 | 5.55639 | 2.51908 | 1.75211 | 0.325 | 69.91 | -0.2361 | 0.0045 | 0.2407 | 716.7466 | 0.127387 | -271.458576 | -271.452298 | -271.451354 | -271.490149 | 23.31 |
InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3 | CC1=CC=NC=C1 | 5.88686 | 2.52653 | 1.78742 | 2.5781 | 65.39 | -0.2489 | -0.0177 | 0.2312 | 691.3554 | 0.115921 | -287.507193 | -287.501083 | -287.500139 | -287.538062 | 22.167 |
InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3 | CC1=CN=CC=C1 | 5.72119 | 2.5835 | 1.79964 | 2.344 | 65.6 | -0.248 | -0.0209 | 0.2272 | 688.9823 | 0.115957 | -287.506415 | -287.500353 | -287.499409 | -287.536739 | 22.184 |
InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3 | CC1=CN=CC=N1 | 5.89436 | 2.6957 | 1.87112 | 0.5825 | 61.88 | -0.2438 | -0.0469 | 0.1969 | 657.0932 | 0.103975 | -303.553222 | -303.547289 | -303.546344 | -303.583364 | 21.298 |
InChI=1S/C5H6N2/c1-5-2-6-4-7-3-5/h2-4H,1H3 | CC1=CN=CN=C1 | 5.91694 | 2.64168 | 1.84728 | 2.678 | 60.88 | -0.2478 | -0.0379 | 0.2099 | 662.268 | 0.104175 | -303.556846 | -303.550797 | -303.549852 | -303.588065 | 21.246 |
InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3 | CC1=NC=CC=C1 | 5.72552 | 2.6336 | 1.82416 | 1.7418 | 65.77 | -0.2473 | -0.0197 | 0.2276 | 683.4613 | 0.115841 | -287.508781 | -287.502724 | -287.50178 | -287.539114 | 22.248 |
InChI=1S/C5H6N2/c1-5-6-3-2-4-7-5/h2-4H,1H3 | CC1=NC=CC=N1 | 5.90331 | 2.75259 | 1.89923 | 1.565 | 61.2 | -0.2443 | -0.0361 | 0.2082 | 651.2143 | 0.103946 | -303.560907 | -303.554892 | -303.553948 | -303.591796 | 21.333 |
InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3 | CC1=NC=CN=C1 | 5.89436 | 2.6957 | 1.87112 | 0.5825 | 61.88 | -0.2438 | -0.0469 | 0.1969 | 657.0932 | 0.103975 | -303.553222 | -303.547289 | -303.546344 | -303.583364 | 21.298 |
InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3 | CC1=NC=NC=C1 | 6.06085 | 2.64818 | 1.86411 | 2.4107 | 60.93 | -0.2484 | -0.0362 | 0.2122 | 657.9913 | 0.104172 | -303.56035 | -303.554385 | -303.553441 | -303.590692 | 21.248 |
InChI=1S/C4H5N3/c1-4-6-2-5-3-7-4/h2-3H,1H3 | CC1=NC=NC=N1 | 6.2471 | 2.77153 | 1.94282 | 0.7915 | 56.17 | -0.2666 | -0.0481 | 0.2184 | 626.0342 | 0.092318 | -319.615129 | -319.609177 | -319.608233 | -319.646346 | 20.349 |
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 | NC1=CC=CC=C1 | 5.63915 | 2.59726 | 1.78123 | 1.6318 | 67.3 | -0.1991 | 0.0086 | 0.2077 | 683.6836 | 0.116849 | -287.509315 | -287.503525 | -287.502581 | -287.538453 | 23.173 |
InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2 | NC1=CN=CC=C1 | 5.80863 | 2.66674 | 1.83068 | 3.1429 | 63.26 | -0.2124 | -0.0137 | 0.1987 | 656.1003 | 0.105287 | -303.556664 | -303.55101 | -303.550066 | -303.585747 | 22.057 |
InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7) | NC1=CN=CC=N1 | 5.97861 | 2.80387 | 1.91107 | 2.024 | 59.71 | -0.2239 | -0.0358 | 0.1881 | 622.827 | 0.093523 | -319.610683 | -319.605193 | -319.604249 | -319.639659 | 21.085 |
InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2 | NC1=CN=CN=C1 | 6.01047 | 2.73055 | 1.88051 | 3.7857 | 58.89 | -0.2275 | -0.0332 | 0.1943 | 629.4268 | 0.093496 | -319.606765 | -319.601195 | -319.600251 | -319.635829 | 21.137 |
InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) | NC1=NC=CC=C1 | 5.80255 | 2.73605 | 1.86194 | 1.8847 | 63.35 | -0.2112 | -0.0104 | 0.2008 | 649.0553 | 0.105483 | -303.566436 | -303.560858 | -303.559914 | -303.595433 | 21.975 |
InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7) | NC1=NC=CC=N1 | 5.96876 | 2.88574 | 1.94665 | 0.6185 | 58.83 | -0.2261 | -0.0272 | 0.1989 | 615.2639 | 0.093849 | -319.624414 | -319.618911 | -319.617967 | -319.653407 | 21.04 |
InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7) | NC1=NC=CN=C1 | 5.97845 | 2.80397 | 1.9111 | 2.0249 | 59.71 | -0.2239 | -0.0357 | 0.1881 | 622.82 | 0.093523 | -319.610687 | -319.605198 | -319.604254 | -319.639661 | 21.081 |
InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7) | NC1=NC=NC=C1 | 6.14402 | 2.75995 | 1.90595 | 3.6179 | 58.46 | -0.2369 | -0.0189 | 0.218 | 622.7457 | 0.093894 | -319.62156 | -319.616041 | -319.615097 | -319.650559 | 21.044 |
InChI=1S/C3H4N4/c4-3-6-1-5-2-7-3/h1-2H,(H2,4,5,6,7) | NC1=NC=NC=N1 | 6.31354 | 2.91643 | 1.99492 | 2.6127 | 53.66 | -0.2547 | -0.0356 | 0.2191 | 589.2643 | 0.081891 | -335.683118 | -335.677266 | -335.676322 | -335.713378 | 20.266 |
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H | OC1=CC=CC=C1 | 5.67429 | 2.62513 | 1.79479 | 1.255 | 62.42 | -0.2191 | 0.001 | 0.2201 | 662.6765 | 0.104479 | -307.387663 | -307.382167 | -307.381222 | -307.416622 | 21.832 |
InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) | OC1=CC=NC=C1 | 6.01624 | 2.63801 | 1.83388 | 2.6912 | 58.03 | -0.251 | -0.0094 | 0.2417 | 636.9469 | 0.093196 | -323.437779 | -323.432484 | -323.43154 | -323.466639 | 20.501 |
InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H | OC1=CN=CC=C1 | 5.84547 | 2.69484 | 1.8445 | 3.3459 | 58.48 | -0.2336 | -0.0218 | 0.2118 | 635.5898 | 0.092899 | -323.433551 | -323.428186 | -323.427242 | -323.462458 | 20.718 |
InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7) | OC1=CN=CC=N1 | 6.0306 | 2.83994 | 1.93072 | 1.3923 | 54.78 | -0.2486 | -0.0474 | 0.2013 | 601.9397 | 0.081528 | -339.491316 | -339.486232 | -339.485288 | -339.52006 | 19.287 |
InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H | OC1=CN=CN=C1 | 6.04892 | 2.75968 | 1.89509 | 2.7383 | 54.08 | -0.2509 | -0.0425 | 0.2084 | 609.0979 | 0.081173 | -339.482903 | -339.477651 | -339.476706 | -339.51177 | 19.707 |
InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) | OC1=NC=CC=C1 | 5.84962 | 2.77344 | 1.88142 | 1.0777 | 58.38 | -0.2342 | -0.0209 | 0.2133 | 627.5405 | 0.093502 | -323.448833 | -323.443647 | -323.442703 | -323.47761 | 20.211 |
InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7) | OC1=NC=CC=N1 | 6.04127 | 2.91204 | 1.96491 | 2.4022 | 53.76 | -0.2562 | -0.0416 | 0.2146 | 595.6777 | 0.081975 | -339.501361 | -339.496327 | -339.495383 | -339.530088 | 19.027 |
InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7) | OC1=NC=CN=C1 | 6.0306 | 2.83994 | 1.93072 | 1.3923 | 54.78 | -0.2486 | -0.0474 | 0.2013 | 601.9397 | 0.081528 | -339.491316 | -339.486232 | -339.485288 | -339.52006 | 19.287 |
InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7) | OC1=NC=NC=C1 | 6.19703 | 2.7938 | 1.92566 | 1.3708 | 53.65 | -0.2607 | -0.0323 | 0.2284 | 601.9424 | 0.082009 | -339.501781 | -339.49673 | -339.495786 | -339.530512 | 19.055 |
InChI=1S/C3H3N3O/c7-3-5-1-4-2-6-3/h1-2H,(H,4,5,6,7) | OC1=NC=NC=N1 | 6.39619 | 2.93895 | 2.01369 | 1.4464 | 48.86 | -0.2773 | -0.0535 | 0.2238 | 570.3717 | 0.070515 | -355.557059 | -355.552144 | -355.5512 | -355.58575 | 17.897 |
InChI=1S/C6H9N/c1-5-3-4-7-6(5)2/h3-4,7H,1-2H3 | CC1=C(C)C=CN1 | 3.52096 | 3.19779 | 1.71141 | 1.7538 | 67.73 | -0.1892 | 0.0522 | 0.2415 | 743.04 | 0.137298 | -288.69006 | -288.682557 | -288.681613 | -288.722085 | 26.923 |
InChI=1S/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3 | CC1=C(C)C=CO1 | 3.54573 | 3.27791 | 1.74006 | 0.7256 | 63.61 | -0.2067 | 0.0281 | 0.2348 | 722.7251 | 0.125018 | -308.561061 | -308.553987 | -308.553043 | -308.592172 | 25.395 |
InChI=1S/C5H8N2/c1-4-5(2)7-3-6-4/h3H,1-2H3,(H,6,7) | CC1=C(C)N=CN1 | 3.51132 | 3.36338 | 1.75533 | 3.4972 | 63.54 | -0.2061 | 0.0383 | 0.2443 | 716.3821 | 0.126183 | -304.752598 | -304.745444 | -304.7445 | -304.783881 | 25.475 |
InChI=1S/C5H7NO/c1-4-5(2)7-3-6-4/h3H,1-2H3 | CC1=C(C)N=CO1 | 3.51438 | 3.46311 | 1.78289 | 1.8213 | 59.48 | -0.2264 | 0.0118 | 0.2382 | 697.1342 | 0.11377 | -324.624987 | -324.618145 | -324.617201 | -324.655847 | 24.096 |
InChI=1S/C5H8N2/c1-4-5(6)2-3-7-4/h2-3,7H,6H2,1H3 | CC1=C(N)C=CN1 | 3.64667 | 3.22757 | 1.73951 | 1.4211 | 64.04 | -0.1744 | 0.0523 | 0.2267 | 713.5505 | 0.126463 | -304.73336 | -304.72601 | -304.725066 | -304.764728 | 26.72 |
InChI=1S/C5H7NO/c1-4-5(6)2-3-7-4/h2-3H,6H2,1H3 | CC1=C(N)C=CO1 | 3.59036 | 3.37098 | 1.76228 | 1.5904 | 60.29 | -0.1862 | 0.0313 | 0.2175 | 694.6533 | 0.114142 | -324.604397 | -324.597486 | -324.596542 | -324.635134 | 25.193 |
InChI=1S/C4H6N2O/c1-3-4(5)6-2-7-3/h2H,5H2,1H3 | CC1=C(N)N=CO1 | 3.60275 | 3.52939 | 1.80743 | 1.819 | 56.25 | -0.1969 | 0.0129 | 0.2099 | 669.2522 | 0.102952 | -340.671493 | -340.664765 | -340.663821 | -340.702175 | 23.878 |
InChI=1S/C5H8N2/c1-4-2-3-7-5(4)6/h2-3,7H,6H2,1H3 | CC1=C(N)NC=C1 | 3.62755 | 3.21941 | 1.7398 | 1.0524 | 63.33 | -0.1911 | 0.0569 | 0.248 | 714.7866 | 0.126567 | -304.735224 | -304.727928 | -304.726984 | -304.76661 | 26.48 |
InChI=1S/C5H7NO/c1-4-2-3-7-5(4)6/h2-3H,6H2,1H3 | CC1=C(N)OC=C1 | 3.69883 | 3.29997 | 1.7675 | 1.5911 | 60.16 | -0.1802 | 0.0407 | 0.2209 | 693.8386 | 0.11402 | -324.606601 | -324.599633 | -324.598689 | -324.637445 | 25.302 |
InChI=1S/C4H6N2O/c1-3-4(5)7-2-6-3/h2H,5H2,1H3 | CC1=C(N)OC=N1 | 3.63168 | 3.48374 | 1.81545 | 2.2985 | 55.55 | -0.2294 | 0.0104 | 0.2398 | 669.1394 | 0.102795 | -340.670034 | -340.663334 | -340.66239 | -340.700658 | 23.806 |
InChI=1S/C5H7NO/c1-4-5(7)2-3-6-4/h2-3,6-7H,1H3 | CC1=C(O)C=CN1 | 3.68209 | 3.27141 | 1.75124 | 1.4469 | 60.22 | -0.1779 | 0.0499 | 0.2278 | 693.774 | 0.113648 | -324.612512 | -324.605191 | -324.604247 | -324.644231 | 26.031 |
InChI=1S/C5H6O2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3 | CC1=C(O)C=CO1 | 3.65621 | 3.38968 | 1.77845 | 1.5353 | 56.4 | -0.1959 | 0.0248 | 0.2208 | 674.4643 | 0.101384 | -344.481904 | -344.475038 | -344.474094 | -344.512774 | 24.393 |
InChI=1S/C4H6N2O/c1-3-4(7)6-2-5-3/h2,7H,1H3,(H,5,6) | CC1=C(O)N=CN1 | 3.69328 | 3.43506 | 1.79975 | 2.7987 | 56.22 | -0.1912 | 0.0328 | 0.224 | 667.3045 | 0.103236 | -340.681309 | -340.674722 | -340.673778 | -340.711601 | 24.024 |
InChI=1S/C4H5NO2/c1-3-4(6)5-2-7-3/h2,6H,1H3 | CC1=C(O)N=CO1 | 3.67496 | 3.54982 | 1.82623 | 0.4735 | 52.43 | -0.2113 | 0.0055 | 0.2168 | 648.8899 | 0.09071 | -360.551444 | -360.545112 | -360.544168 | -360.581576 | 22.645 |
InChI=1S/C5H7NO/c1-4-2-3-6-5(4)7/h2-3,6-7H,1H3 | CC1=C(O)NC=C1 | 3.70058 | 3.2529 | 1.74999 | 0.8011 | 59.47 | -0.1768 | 0.0585 | 0.2353 | 694.6721 | 0.113634 | -324.613156 | -324.605898 | -324.604954 | -324.644885 | 25.999 |
InChI=1S/C4H6N2O/c1-3-4(7)6-2-5-3/h2,7H,1H3,(H,5,6) | CC1=C(O)NC=N1 | 3.65083 | 3.44963 | 1.79343 | 2.6012 | 55.6 | -0.194 | 0.0466 | 0.2407 | 668.6975 | 0.102517 | -340.673964 | -340.667071 | -340.666127 | -340.704955 | 24.472 |
InChI=1S/C4H6N2O/c5-3-1-2-7-4(3)6/h1-2H,5-6H2 | NC1=C(N)C=CO1 | 3.75065 | 3.37672 | 1.79893 | 1.0632 | 56.37 | -0.1862 | 0.0306 | 0.2168 | 665.0627 | 0.10378 | -340.652012 | -340.645558 | -340.644614 | -340.68188 | 24.536 |
InChI=1S/C3H5N3O/c4-2-3(5)7-1-6-2/h1H,4-5H2 | NC1=C(N)N=CO1 | 3.76313 | 3.54653 | 1.84847 | 1.5706 | 52.49 | -0.1975 | 0.0211 | 0.2186 | 638.8503 | 0.092357 | -356.716094 | -356.709739 | -356.708794 | -356.746043 | 23.293 |
InChI=1S/C4H6N2O/c5-4-3(7)1-2-6-4/h1-2,6-7H,5H2 | NC1=C(O)C=CN1 | 3.72774 | 3.33162 | 1.77579 | 0.5059 | 55.7 | -0.1802 | 0.0547 | 0.2349 | 667.2553 | 0.103194 | -340.656656 | -340.64971 | -340.648766 | -340.687313 | 25.446 |
InChI=1S/C4H5NO2/c5-4-3(6)1-2-7-4/h1-2,6H,5H2 | NC1=C(O)C=CO1 | 3.80501 | 3.40231 | 1.80937 | 0.8686 | 52.74 | -0.1809 | 0.0344 | 0.2153 | 645.8036 | 0.090579 | -360.52561 | -360.519011 | -360.518067 | -360.555895 | 24.081 |
InChI=1S/C3H5N3O/c4-2-3(7)6-1-5-2/h1,7H,4H2,(H,5,6) | NC1=C(O)N=CN1 | 3.70737 | 3.52573 | 1.82466 | 1.8025 | 51.68 | -0.1938 | 0.0369 | 0.2308 | 640.9807 | 0.09253 | -356.725069 | -356.718674 | -356.71773 | -356.755109 | 23.537 |
InChI=1S/C3H4N2O2/c4-2-3(6)5-1-7-2/h1,6H,4H2 | NC1=C(O)N=CO1 | 3.71229 | 3.65256 | 1.8566 | 0.9287 | 48.31 | -0.2056 | 0.009 | 0.2146 | 621.2675 | 0.079623 | -376.594067 | -376.587743 | -376.586799 | -376.624388 | 22.479 |
InChI=1S/C4H6N2O/c5-3-1-2-6-4(3)7/h1-2,6-7H,5H2 | NC1=C(O)NC=C1 | 3.93123 | 3.24201 | 1.79361 | 0.4919 | 55.52 | -0.1754 | 0.0638 | 0.2392 | 662.2233 | 0.103906 | -340.65899 | -340.652523 | -340.651579 | -340.688806 | 24.818 |
InChI=1S/C3H5N3O/c4-2-3(7)6-1-5-2/h1,7H,4H2,(H,5,6) | NC1=C(O)NC=N1 | 3.85467 | 3.4526 | 1.83893 | 1.4602 | 51.67 | -0.1938 | 0.0447 | 0.2385 | 636.6865 | 0.092694 | -356.722498 | -356.716277 | -356.715333 | -356.752206 | 23.334 |
InChI=1S/C4H5NO2/c5-3-1-2-7-4(3)6/h1-2,6H,5H2 | NC1=C(O)OC=C1 | 3.79505 | 3.41067 | 1.81011 | 0.5369 | 52.28 | -0.1856 | 0.0309 | 0.2165 | 646.3254 | 0.090801 | -360.526636 | -360.520161 | -360.519217 | -360.556668 | 23.893 |
InChI=1S/C4H5NO2/c6-3-1-2-5-4(3)7/h1-2,5-7H | OC1=C(O)C=CN1 | 3.87258 | 3.32076 | 1.79473 | 1.2175 | 51.73 | -0.1747 | 0.0573 | 0.232 | 645.3143 | 0.090592 | -360.533083 | -360.526491 | -360.525547 | -360.563056 | 24.676 |
InChI=1S/C3H4N2O2/c6-2-3(7)5-1-4-2/h1,6-7H,(H,4,5) | OC1=C(O)N=CN1 | 3.74627 | 3.5992 | 1.83563 | 1.6377 | 48.07 | -0.1804 | 0.0395 | 0.2198 | 620.4427 | 0.0793 | -376.599676 | -376.593189 | -376.592245 | -376.629756 | 23.364 |
InChI=1S/C6H9N/c1-5-3-7-4-6(5)2/h3-4,7H,1-2H3 | CC1=CNC=C1C | 3.63958 | 3.07952 | 1.70321 | 1.553 | 67.02 | -0.1946 | 0.0566 | 0.2512 | 744.2742 | 0.137461 | -288.688929 | -288.68158 | -288.680636 | -288.720008 | 26.981 |
InChI=1S/C5H8N2/c1-4-2-7-3-5(4)6/h2-3,7H,6H2,1H3 | CC1=CNC=C1N | 3.75676 | 3.12372 | 1.72832 | 1.7114 | 63.55 | -0.1733 | 0.0597 | 0.2329 | 715.206 | 0.126502 | -304.732336 | -304.725068 | -304.724124 | -304.763129 | 26.984 |
InChI=1S/C5H7NO/c1-4-2-6-3-5(4)7/h2-3,6-7H,1H3 | CC1=CNC=C1O | 3.79082 | 3.15201 | 1.73965 | 1.7284 | 59.45 | -0.1843 | 0.0539 | 0.2382 | 695.8608 | 0.113814 | -324.610229 | -324.60306 | -324.602116 | -324.641094 | 26.093 |
InChI=1S/C6H8O/c1-5-3-7-4-6(5)2/h3-4H,1-2H3 | CC1=COC=C1C | 3.65038 | 3.1105 | 1.71507 | 1.0697 | 62.57 | -0.2131 | 0.0299 | 0.243 | 727.9662 | 0.125199 | -308.557865 | -308.550869 | -308.549925 | -308.588663 | 25.392 |
InChI=1S/C5H7NO/c1-4-2-7-3-5(4)6/h2-3H,6H2,1H3 | CC1=COC=C1N | 3.78434 | 3.15078 | 1.7422 | 1.8042 | 59.23 | -0.1927 | 0.0345 | 0.2272 | 698.3486 | 0.114432 | -324.601619 | -324.594822 | -324.593877 | -324.632012 | 25.208 |
InChI=1S/C4H7N3/c5-3-1-7-2-4(3)6/h1-2,7H,5-6H2 | NC1=CNC=C1N | 3.92426 | 3.15025 | 1.75905 | 1.2377 | 59.91 | -0.1708 | 0.064 | 0.2348 | 684.8792 | 0.115587 | -320.776316 | -320.769025 | -320.768081 | -320.807481 | 26.767 |
InChI=1S/C4H6N2O/c5-3-1-6-2-4(3)7/h1-2,6-7H,5H2 | NC1=CNC=C1O | 4.0274 | 3.14161 | 1.78163 | 3.1268 | 55.54 | -0.1829 | 0.0472 | 0.23 | 664.0796 | 0.103814 | -340.655117 | -340.648528 | -340.647584 | -340.68519 | 24.948 |
InChI=1S/C4H6N2O/c5-3-1-7-2-4(3)6/h1-2H,5-6H2 | NC1=COC=C1N | 3.9698 | 3.17387 | 1.77495 | 1.5036 | 55.75 | -0.1911 | 0.0401 | 0.2312 | 667.5396 | 0.103842 | -340.645995 | -340.639435 | -340.63849 | -340.676096 | 24.742 |
InChI=1S/C4H5NO2/c6-3-1-5-2-4(3)7/h1-2,5-7H | OC1=CNC=C1O | 3.99575 | 3.21991 | 1.78313 | 2.9398 | 51.69 | -0.1861 | 0.0534 | 0.2395 | 646.5172 | 0.090062 | -360.531175 | -360.524066 | -360.523122 | -360.562402 | 25.271 |
InChI=1S/C6H9N/c1-6-4-3-5-7(6)2/h3-5H,1-2H3 | CN1C=CC=C1C | 3.88827 | 3.17034 | 1.78537 | 2.0775 | 67.42 | -0.191 | 0.0511 | 0.2421 | 718.2272 | 0.137574 | -288.682324 | -288.675088 | -288.674144 | -288.713769 | 26.091 |
InChI=1S/C5H8N2/c1-7-4-2-3-5(7)6/h2-4H,6H2,1H3 | CN1C=CC=C1N | 3.96414 | 3.23238 | 1.8133 | 1.725 | 63.78 | -0.1817 | 0.0545 | 0.2363 | 691.1415 | 0.12689 | -304.72746 | -304.720443 | -304.719499 | -304.758236 | 25.772 |
InChI=1S/C5H7NO/c1-6-4-2-3-5(6)7/h2-4,7H,1H3 | CN1C=CC=C1O | 4.06611 | 3.26467 | 1.83192 | 1.1867 | 59.45 | -0.1787 | 0.0612 | 0.24 | 669.783 | 0.114073 | -324.60605 | -324.599064 | -324.59812 | -324.637077 | 25.178 |
InChI=1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3 | CN1C=CN=C1C | 3.87635 | 3.32907 | 1.83223 | 3.7673 | 62.88 | -0.2105 | 0.0365 | 0.2471 | 691.9459 | 0.126291 | -304.744503 | -304.737403 | -304.736458 | -304.77634 | 24.819 |
InChI=1S/C4H6N2O/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) | CN1C=CN=C1O | 4.05002 | 3.44685 | 1.88426 | 2.452 | 55.05 | -0.2013 | 0.0473 | 0.2485 | 643.5085 | 0.103382 | -340.675814 | -340.669226 | -340.668282 | -340.707078 | 23.333 |
InChI=1S/C5H8N2/c1-5-3-6-4-7(5)2/h3-4H,1-2H3 | CN1C=NC=C1C | 3.9276 | 3.21907 | 1.80917 | 4.0475 | 62.88 | -0.211 | 0.0372 | 0.2483 | 697.1187 | 0.126618 | -304.742823 | -304.735902 | -304.734958 | -304.77362 | 24.648 |
Subsets and Splits