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/C4H6N2O/c1-6-3-5-2-4(6)7/h2-3,7H,1H3 | CN1C=NC=C1O | 4.14183 | 3.3009 | 1.85838 | 3.2284 | 55.16 | -0.1984 | 0.047 | 0.2454 | 648.2207 | 0.103022 | -340.664901 | -340.65818 | -340.657236 | -340.695735 | 23.654 |
InChI=1S/C4H6N2O/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) | CN1C=CNC1=O | 4.12084 | 3.39907 | 1.8849 | 3.4953 | 55.38 | -0.1908 | 0.0385 | 0.2293 | 642.7623 | 0.103394 | -340.693392 | -340.686888 | -340.685944 | -340.72369 | 23.477 |
InChI=1S/C4H7N2O/c1-6-2-3-7-4(6)5/h2-5H,1H3/t4-/m1/s1 | CN1C=COC1=N | 4.11426 | 3.43358 | 1.89409 | 3.115 | 56.61 | -0.1889 | 0.0283 | 0.2172 | 643.3484 | 0.102517 | -340.654874 | -340.648235 | -340.647291 | -340.686744 | 23.322 |
InChI=1S/C4H5NO2/c1-5-2-3-7-4(5)6/h2-3H,1H3 | CN1C=COC1=O | 4.18683 | 3.45516 | 1.91599 | 4.5793 | 51.5 | -0.2148 | 0.0208 | 0.2355 | 624.5552 | 0.091043 | -360.564233 | -360.558066 | -360.557121 | -360.594356 | 21.876 |
InChI=1S/C6H5N/c1-2-6-4-3-5-7-6/h1,3-5,7H | C#CC1=CC=CN1 | 9.01478 | 1.96543 | 1.61363 | 1.6894 | 67.41 | -0.2014 | 0.0006 | 0.202 | 717.6309 | 0.0915 | -286.248451 | -286.24246 | -286.241516 | -286.277934 | 22.9 |
InChI=1S/C6H4O/c1-2-6-4-3-5-7-6/h1,3-5H | C#CC1=CC=CO1 | 9.28384 | 2.00762 | 1.65067 | 0.9458 | 63.52 | -0.2176 | -0.0207 | 0.1969 | 695.0087 | 0.078838 | -306.113519 | -306.107793 | -306.106849 | -306.142861 | 21.464 |
InChI=1S/C5H4N2/c1-2-5-3-6-4-7-5/h1,3-4H,(H,6,7) | C#CC1=CN=CN1 | 9.56141 | 1.96898 | 1.63275 | 3.156 | 62.39 | -0.2202 | -0.0122 | 0.208 | 695.7367 | 0.080209 | -302.306196 | -302.300429 | -302.299484 | -302.335569 | 21.461 |
InChI=1S/C5H3NO/c1-2-5-3-6-4-7-5/h1,3-4H | C#CC1=CN=CO1 | 9.85901 | 2.01037 | 1.66986 | 1.2645 | 58.6 | -0.238 | -0.035 | 0.203 | 673.579 | 0.067576 | -322.172641 | -322.167108 | -322.166164 | -322.201892 | 20.117 |
InChI=1S/C5H4N2/c1-2-5-6-3-4-7-5/h1,3-4H,(H,6,7) | C#CC1=NC=CN1 | 9.37045 | 2.03398 | 1.67122 | 3.6066 | 62.77 | -0.2204 | -0.0156 | 0.2049 | 686.5481 | 0.080084 | -302.30389 | -302.298152 | -302.297208 | -302.333219 | 21.45 |
InChI=1S/C5H3NO/c1-2-5-6-3-4-7-5/h1,3-4H | C#CC1=NC=CO1 | 9.64623 | 2.07877 | 1.71022 | 1.4875 | 58.76 | -0.2403 | -0.039 | 0.2013 | 664.2358 | 0.067428 | -322.169697 | -322.16418 | -322.163236 | -322.198917 | 20.134 |
InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H | N#CC1=CC=CN1 | 8.97887 | 1.99206 | 1.63035 | 4.4099 | 60.82 | -0.2336 | -0.0234 | 0.2101 | 691.8345 | 0.081553 | -302.353948 | -302.348406 | -302.347462 | -302.383224 | 20.457 |
InChI=1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H | N#CC1=CC=CO1 | 9.26235 | 2.03346 | 1.6674 | 4.7027 | 56.92 | -0.2523 | -0.0466 | 0.2057 | 670.0093 | 0.068754 | -322.216227 | -322.210914 | -322.20997 | -322.245374 | 19.154 |
InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7) | N#CC1=CN=CN1 | 9.51816 | 1.99547 | 1.64963 | 3.5836 | 56.07 | -0.2551 | -0.0376 | 0.2175 | 670.2864 | 0.070143 | -318.409788 | -318.404445 | -318.403501 | -318.438964 | 19.114 |
InChI=1S/C4H2N2O/c5-1-4-2-6-3-7-4/h2-3H | N#CC1=CN=CO1 | 9.83231 | 2.03584 | 1.68662 | 2.7733 | 52.24 | -0.2763 | -0.0623 | 0.214 | 648.9718 | 0.057354 | -338.273162 | -338.268017 | -338.267072 | -338.302227 | 17.914 |
InChI=1S/C4H3N3/c5-3-4-6-1-2-7-4/h1-2H,(H,6,7) | N#CC1=NC=CN1 | 9.3393 | 2.06141 | 1.68868 | 5.4748 | 56.52 | -0.2529 | -0.0417 | 0.2111 | 661.5936 | 0.06991 | -318.406529 | -318.401195 | -318.400251 | -318.435662 | 19.197 |
InChI=1S/C4H2N2O/c5-3-4-6-1-2-7-4/h1-2H | N#CC1=NC=CO1 | 9.63697 | 2.10471 | 1.72744 | 4.7347 | 52.55 | -0.2753 | -0.0673 | 0.208 | 640.2059 | 0.057098 | -338.268974 | -338.263825 | -338.262881 | -338.298006 | 18.031 |
InChI=1S/C6H5N/c1-2-6-3-4-7-5-6/h1,3-5,7H | C#CC1=CNC=C1 | 9.0876 | 1.91529 | 1.58189 | 2.834 | 65.16 | -0.2054 | 0.0167 | 0.2222 | 727.2033 | 0.091471 | -286.24688 | -286.240878 | -286.239934 | -286.276357 | 23.043 |
InChI=1S/C5H4N2/c1-2-5-3-6-4-7-5/h1,3-4H,(H,6,7) | C#CC1=CNC=N1 | 9.45643 | 1.98007 | 1.63725 | 4.1333 | 61.03 | -0.2181 | 0.005 | 0.2231 | 696.2961 | 0.080033 | -302.303791 | -302.298031 | -302.297086 | -302.333127 | 21.6 |
InChI=1S/C6H4O/c1-2-6-3-4-7-5-6/h1,3-5H | C#CC1=COC=C1 | 9.38813 | 1.91752 | 1.5923 | 0.4381 | 60.39 | -0.2252 | -0.0079 | 0.2173 | 710.3239 | 0.078918 | -306.112153 | -306.106413 | -306.105469 | -306.141522 | 21.562 |
InChI=1S/C5H3NO/c1-2-5-3-7-4-6-5/h1,3-4H | C#CC1=COC=N1 | 9.771 | 1.98032 | 1.6466 | 1.6111 | 56.32 | -0.2394 | -0.021 | 0.2184 | 680.202 | 0.067486 | -322.17057 | -322.165034 | -322.16409 | -322.199819 | 20.24 |
InChI=1S/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H | N#CC1=CNC=C1 | 9.05071 | 1.94203 | 1.59894 | 6.359 | 58.94 | -0.2362 | -0.0066 | 0.2296 | 700.6498 | 0.081599 | -302.355005 | -302.349469 | -302.348525 | -302.384265 | 20.53 |
InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7) | N#CC1=CNC=N1 | 9.42679 | 2.00693 | 1.65466 | 7.3289 | 54.88 | -0.2538 | -0.0199 | 0.2339 | 670.6291 | 0.070003 | -318.40967 | -318.404343 | -318.403399 | -318.438795 | 19.222 |
InChI=1S/C5H3NO/c6-3-5-1-2-7-4-5/h1-2,4H | N#CC1=COC=C1 | 9.34682 | 1.94393 | 1.60924 | 3.9819 | 54.46 | -0.2568 | -0.0328 | 0.224 | 684.2208 | 0.068859 | -322.217569 | -322.212244 | -322.2113 | -322.246743 | 19.235 |
InChI=1S/C4H2N2O/c5-1-4-2-7-3-6-4/h2-3H | N#CC1=COC=N1 | 9.73534 | 2.0068 | 1.66383 | 4.6457 | 50.44 | -0.2774 | -0.0473 | 0.2302 | 654.9897 | 0.057283 | -338.273553 | -338.268409 | -338.267465 | -338.302609 | 18.024 |
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H | O=CC1=CC=CN1 | 8.01267 | 2.00775 | 1.60547 | 4.3627 | 61.64 | -0.2294 | -0.0431 | 0.1863 | 709.7198 | 0.092096 | -323.42867 | -323.422913 | -323.421969 | -323.458213 | 21.157 |
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H | O=CC1=CC=CO1 | 8.19008 | 2.09692 | 1.66948 | 4.0399 | 57.19 | -0.249 | -0.0596 | 0.1894 | 679.6311 | 0.079467 | -343.292778 | -343.287243 | -343.286298 | -343.32225 | 19.823 |
InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6) | O=CC1=CN=CN1 | 8.37541 | 2.0182 | 1.62631 | 4.5223 | 56.2 | -0.2497 | -0.0566 | 0.193 | 687.6518 | 0.080641 | -339.483894 | -339.478286 | -339.477342 | -339.513413 | 19.894 |
InChI=1S/C4H3NO2/c6-2-4-1-5-3-7-4/h1-3H | O=CC1=CN=CO1 | 8.66141 | 2.09492 | 1.68691 | 1.8419 | 51.99 | -0.2678 | -0.0741 | 0.1937 | 658.7293 | 0.0681 | -359.350089 | -359.344702 | -359.343758 | -359.379518 | 18.595 |
InChI=1S/C4H4N2O/c7-3-4-5-1-2-6-4/h1-3H,(H,5,6) | O=CC1=NC=CN1 | 8.35462 | 2.06683 | 1.65693 | 5.8712 | 57.43 | -0.2477 | -0.0592 | 0.1885 | 681.5642 | 0.080405 | -339.479764 | -339.47419 | -339.473246 | -339.509221 | 19.949 |
InChI=1S/C4H3NO2/c6-3-4-5-1-2-7-4/h1-3H | O=CC1=NC=CO1 | 8.58513 | 2.10593 | 1.6911 | 4.3222 | 52.75 | -0.2688 | -0.0791 | 0.1897 | 660.3451 | 0.067721 | -359.345792 | -359.340374 | -359.339429 | -359.375205 | 18.814 |
InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H | O=CC1=CNC=C1 | 7.99151 | 1.98603 | 1.59071 | 4.6613 | 58.98 | -0.2273 | -0.0298 | 0.1975 | 713.4916 | 0.092211 | -323.427722 | -323.421948 | -323.421004 | -323.457314 | 21.21 |
InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6) | O=CC1=CNC=N1 | 8.39202 | 2.03273 | 1.63636 | 6.8913 | 55.26 | -0.2422 | -0.0372 | 0.205 | 686.5487 | 0.080548 | -339.481708 | -339.476121 | -339.475177 | -339.511215 | 19.978 |
InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H | O=CC1=COC=C1 | 8.20067 | 1.98937 | 1.60099 | 3.0141 | 54.04 | -0.2469 | -0.0513 | 0.1956 | 697.2754 | 0.079382 | -343.290242 | -343.284619 | -343.283675 | -343.319839 | 20.026 |
InChI=1S/C4H3NO2/c6-1-4-2-7-3-5-4/h1-3H | O=CC1=COC=N1 | 8.6338 | 2.03384 | 1.64608 | 4.2594 | 50.43 | -0.2599 | -0.0583 | 0.2016 | 670.2078 | 0.067869 | -359.346839 | -359.341418 | -359.340474 | -359.376316 | 18.797 |
InChI=1S/C5H5NO/c7-5-6-3-1-2-4-6/h1-5H | O=CN1C=CC=C1 | 8.02784 | 2.14145 | 1.6905 | 2.3278 | 58.85 | -0.2311 | -0.0376 | 0.1934 | 681.5415 | 0.092027 | -323.431776 | -323.426165 | -323.425221 | -323.461175 | 20.718 |
InChI=1S/C4H4N2O/c7-4-6-2-1-5-3-6/h1-4H | O=CN1C=CN=C1 | 8.34961 | 2.15952 | 1.71576 | 2.9341 | 53.77 | -0.2518 | -0.0549 | 0.1969 | 659.4371 | 0.080507 | -339.486095 | -339.4806 | -339.479656 | -339.51549 | 19.54 |
InChI=1S/C4H6N2O/c1-5-4-6-2-3-7-4/h2-3H,1H3,(H,5,6) | CN=C1NC=CO1 | 7.59148 | 2.1449 | 1.68999 | 3.1203 | 57.57 | -0.1875 | 0.0308 | 0.2183 | 711.5285 | 0.101895 | -340.64862 | -340.641626 | -340.640682 | -340.680619 | 23.906 |
InChI=1S/C4H5NO2/c1-5-4-6-2-3-7-4/h2-3H,1H3 | CN=C1OC=CO1 | 7.79662 | 2.1608 | 1.70977 | 3.0669 | 53.52 | -0.2156 | 0.0162 | 0.2318 | 695.4697 | 0.090007 | -360.518768 | -360.512366 | -360.511421 | -360.549979 | 22.015 |
InChI=1S/C6H9N/c1-2-6-4-3-5-7-6/h3-5,7H,2H2,1H3 | CCC1=CC=CN1 | 6.59188 | 1.86801 | 1.60406 | 1.8514 | 67.23 | -0.1938 | 0.0483 | 0.2422 | 804.5223 | 0.138636 | -288.685117 | -288.678228 | -288.677284 | -288.716282 | 25.594 |
InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 | CCC1=CC=CO1 | 6.74576 | 1.93938 | 1.6488 | 0.4655 | 63.28 | -0.2123 | 0.0232 | 0.2355 | 775.2868 | 0.126129 | -308.555641 | -308.54904 | -308.548096 | -308.586483 | 24.157 |
InChI=1S/C5H7NO/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3 | CCC1=CN=CO1 | 7.07354 | 1.93836 | 1.66451 | 2.097 | 58.91 | -0.2358 | 0.0065 | 0.2423 | 754.0224 | 0.11492 | -324.616343 | -324.609931 | -324.608986 | -324.64706 | 22.821 |
InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7) | CCC1=NC=CN1 | 6.73652 | 1.9268 | 1.67619 | 3.4175 | 62.81 | -0.2142 | 0.0354 | 0.2496 | 770.3793 | 0.127282 | -304.746925 | -304.740221 | -304.739277 | -304.778331 | 24.253 |
InChI=1S/C5H7NO/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3 | CCC1=NC=CO1 | 6.93387 | 2.00405 | 1.70772 | 1.3811 | 58.79 | -0.2364 | 0.0081 | 0.2445 | 743.444 | 0.114793 | -324.618078 | -324.61163 | -324.610686 | -324.649035 | 22.922 |
InChI=1S/C5H8N2/c1-6-5-3-2-4-7-5/h2-4,6-7H,1H3 | CNC1=CC=CN1 | 6.90242 | 1.93564 | 1.66111 | 1.4034 | 63.67 | -0.1857 | 0.0529 | 0.2386 | 766.8327 | 0.127397 | -304.721921 | -304.71512 | -304.714175 | -304.752964 | 25.007 |
InChI=1S/C5H7NO/c1-6-5-3-2-4-7-5/h2-4,6H,1H3 | CNC1=CC=CO1 | 7.31556 | 2.06921 | 1.66088 | 1.5031 | 60.74 | -0.1783 | 0.0405 | 0.2189 | 737.9509 | 0.114677 | -324.594534 | -324.587887 | -324.586943 | -324.625443 | 24.03 |
InChI=1S/C4H6N2O/c1-5-4-2-6-3-7-4/h2-3,5H,1H3 | CNC1=CN=CO1 | 7.6972 | 2.05903 | 1.67953 | 3.0627 | 56.58 | -0.1976 | 0.0213 | 0.2189 | 717.2702 | 0.103519 | -340.654582 | -340.648167 | -340.647223 | -340.685303 | 22.613 |
InChI=1S/C4H6N2O/c1-5-4-6-2-3-7-4/h2-3H,1H3,(H,5,6) | CNC1=NC=CO1 | 7.77972 | 2.09934 | 1.67563 | 1.8321 | 56.04 | -0.1999 | 0.0319 | 0.2318 | 716.9014 | 0.103522 | -340.663929 | -340.657502 | -340.656558 | -340.694315 | 22.842 |
InChI=1S/C5H7NO/c1-7-5-3-2-4-6-5/h2-4,6H,1H3 | COC1=CC=CN1 | 7.38584 | 2.08673 | 1.64418 | 3.0463 | 59.96 | -0.1782 | 0.063 | 0.2411 | 734.5473 | 0.114342 | -324.593866 | -324.587081 | -324.586137 | -324.626459 | 24.416 |
InChI=1S/C5H6O2/c1-6-5-3-2-4-7-5/h2-4H,1H3 | COC1=CC=CO1 | 7.53035 | 2.17416 | 1.70529 | 1.0339 | 56.25 | -0.1935 | 0.0365 | 0.23 | 704.1997 | 0.102091 | -344.468531 | -344.462063 | -344.461119 | -344.500052 | 22.803 |
InChI=1S/C4H6N2O/c1-7-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) | COC1=CN=CN1 | 7.76234 | 2.07104 | 1.65204 | 3.1775 | 55.42 | -0.2003 | 0.0447 | 0.2449 | 716.6718 | 0.103704 | -340.657197 | -340.650893 | -340.649949 | -340.687429 | 22.668 |
InChI=1S/C4H5NO2/c1-6-4-2-5-3-7-4/h2-3H,1H3 | COC1=CN=CO1 | 7.84504 | 2.13557 | 1.73916 | 2.8014 | 52.12 | -0.2212 | 0.0114 | 0.2326 | 684.9652 | 0.090865 | -360.527122 | -360.520858 | -360.519914 | -360.558357 | 21.373 |
InChI=1S/C4H6N2O/c1-7-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) | COC1=NC=CN1 | 7.73587 | 2.15357 | 1.70266 | 2.1716 | 55.34 | -0.2009 | 0.0513 | 0.2522 | 703.9166 | 0.103673 | -340.667053 | -340.660679 | -340.659735 | -340.697351 | 22.797 |
InChI=1S/C4H5NO2/c1-6-4-5-2-3-7-4/h2-3H,1H3 | COC1=NC=CO1 | 7.9364 | 2.20291 | 1.74328 | 0.2234 | 51.5 | -0.2226 | 0.0234 | 0.246 | 681.0569 | 0.091378 | -360.53692 | -360.530866 | -360.529922 | -360.566989 | 21.224 |
InChI=1S/C4H6N2O/c5-3-4-6-1-2-7-4/h1-2H,3,5H2 | NCC1=NC=CO1 | 7.52485 | 2.00997 | 1.6151 | 1.6418 | 54.6 | -0.2412 | 0.0052 | 0.2464 | 730.6555 | 0.104021 | -340.659506 | -340.653104 | -340.652159 | -340.690582 | 22.424 |
InChI=1S/C5H7NO/c7-4-5-2-1-3-6-5/h1-3,6-7H,4H2 | OCC1=CC=CN1 | 7.08663 | 1.97225 | 1.59693 | 2.1981 | 60.33 | -0.1958 | 0.0403 | 0.236 | 749.0718 | 0.115349 | -324.605411 | -324.598887 | -324.597943 | -324.636004 | 24.059 |
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 | OCC1=CC=CO1 | 7.33028 | 1.94003 | 1.57714 | 1.3285 | 55.81 | -0.22 | 0.014 | 0.234 | 740.7571 | 0.102792 | -344.473681 | -344.467394 | -344.46645 | -344.504224 | 22.717 |
InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) | OCC1=CN=CN1 | 7.49983 | 1.92913 | 1.56793 | 4.8687 | 55.77 | -0.215 | 0.0302 | 0.2452 | 740.2332 | 0.103681 | -340.660061 | -340.653531 | -340.652587 | -340.691257 | 22.932 |
InChI=1S/C4H5NO2/c6-2-4-1-5-3-7-4/h1,3,6H,2H2 | OCC1=CN=CO1 | 7.64752 | 1.95347 | 1.59203 | 1.7385 | 51.44 | -0.243 | -0.0015 | 0.2415 | 718.7942 | 0.091537 | -360.533387 | -360.527283 | -360.526339 | -360.563802 | 21.414 |
InChI=1S/C4H6N2O/c7-3-4-5-1-2-6-4/h1-2,7H,3H2,(H,5,6) | OCC1=NC=CN1 | 7.36199 | 2.06799 | 1.64156 | 3.2061 | 55.38 | -0.2134 | 0.0357 | 0.2491 | 715.2911 | 0.103891 | -340.667317 | -340.660909 | -340.659965 | -340.697997 | 22.855 |
InChI=1S/C4H5NO2/c6-3-4-5-1-2-7-4/h1-2,6H,3H2 | OCC1=NC=CO1 | 7.6326 | 2.07474 | 1.648 | 2.6712 | 51.28 | -0.2485 | -0.0038 | 0.2447 | 698.6762 | 0.09107 | -360.53729 | -360.530993 | -360.530048 | -360.568252 | 21.646 |
InChI=1S/C6H9N/c1-2-6-3-4-7-5-6/h3-5,7H,2H2,1H3 | CCC1=CNC=C1 | 6.64589 | 1.81588 | 1.56812 | 1.7799 | 66.7 | -0.1989 | 0.0515 | 0.2504 | 816.0269 | 0.138594 | -288.683173 | -288.676268 | -288.675324 | -288.714329 | 25.695 |
InChI=1S/C5H8N2/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3,(H,6,7) | CCC1=CNC=N1 | 6.87706 | 1.90268 | 1.62971 | 3.33 | 62.72 | -0.2162 | 0.0365 | 0.2527 | 778.6349 | 0.127344 | -304.745635 | -304.738997 | -304.738053 | -304.776487 | 24.269 |
InChI=1S/C6H8O/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3 | CCC1=COC=C1 | 6.83457 | 1.8199 | 1.57283 | 0.8155 | 62.32 | -0.2185 | 0.0238 | 0.2423 | 799.0433 | 0.126187 | -308.55123 | -308.54462 | -308.543676 | -308.582129 | 24.173 |
InChI=1S/C5H7NO/c1-2-5-3-7-4-6-5/h3-4H,2H2,1H3 | CCC1=COC=N1 | 7.33744 | 1.92844 | 1.55638 | 1.3152 | 57.91 | -0.2387 | 0.0086 | 0.2473 | 771.9223 | 0.114746 | -324.614459 | -324.608044 | -324.6071 | -324.645273 | 22.939 |
InChI=1S/C5H8N2/c1-6-5-2-3-7-4-5/h2-4,6-7H,1H3 | CNC1=CNC=C1 | 7.25818 | 1.95273 | 1.55954 | 1.3933 | 63.62 | -0.1704 | 0.0575 | 0.2278 | 778.171 | 0.127208 | -304.720708 | -304.713909 | -304.712965 | -304.751168 | 25.578 |
InChI=1S/C4H7N3/c1-5-4-2-6-3-7-4/h2-3,5H,1H3,(H,6,7) | CNC1=CNC=N1 | 7.54213 | 2.00977 | 1.61323 | 2.7506 | 59.78 | -0.1787 | 0.0416 | 0.2203 | 747.0292 | 0.115965 | -320.78699 | -320.780414 | -320.77947 | -320.817365 | 24.132 |
InChI=1S/C5H7NO/c1-6-5-2-3-7-4-5/h2-4,6H,1H3 | CNC1=COC=C1 | 7.43399 | 1.95952 | 1.57102 | 1.735 | 59.38 | -0.1898 | 0.0312 | 0.221 | 760.656 | 0.114923 | -324.589539 | -324.583091 | -324.582147 | -324.619783 | 23.926 |
InChI=1S/C4H6N2O/c1-5-4-2-7-3-6-4/h2-3,5H,1H3 | CNC1=COC=N1 | 7.74692 | 2.01171 | 1.62084 | 1.601 | 55.52 | -0.1986 | 0.0135 | 0.2122 | 731.0147 | 0.103561 | -340.656628 | -340.650307 | -340.649363 | -340.686868 | 22.711 |
InChI=1S/C5H7NO/c1-7-5-2-3-6-4-5/h2-4,6H,1H3 | COC1=CNC=C1 | 7.41932 | 2.02645 | 1.60798 | 2.4475 | 59.51 | -0.1888 | 0.0518 | 0.2406 | 745.1256 | 0.114821 | -324.595526 | -324.588995 | -324.588051 | -324.625787 | 24.264 |
InChI=1S/C4H6N2O/c1-7-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) | COC1=CNC=N1 | 7.76066 | 2.11389 | 1.67889 | 2.5599 | 55.93 | -0.1948 | 0.0329 | 0.2277 | 709.3547 | 0.103582 | -340.661797 | -340.655427 | -340.654483 | -340.692242 | 22.784 |
InChI=1S/C5H6O2/c1-6-5-2-3-7-4-5/h2-4H,1H3 | COC1=COC=C1 | 7.59039 | 2.03649 | 1.62227 | 0.9543 | 55.31 | -0.2094 | 0.0248 | 0.2342 | 727.1103 | 0.102566 | -344.463291 | -344.457126 | -344.456181 | -344.493322 | 22.554 |
InChI=1S/C4H5NO2/c1-6-4-2-7-3-5-4/h2-3H,1H3 | COC1=COC=N1 | 7.98132 | 2.11068 | 1.687 | 0.1961 | 51.81 | -0.2164 | 0.0031 | 0.2194 | 693.5577 | 0.091093 | -360.529236 | -360.523085 | -360.52214 | -360.559696 | 21.379 |
InChI=1S/C5H7NO/c7-4-5-1-2-6-3-5/h1-3,6-7H,4H2 | OCC1=CNC=C1 | 7.09786 | 1.87907 | 1.53531 | 2.786 | 59.22 | -0.2053 | 0.0423 | 0.2476 | 767.5661 | 0.115456 | -324.604156 | -324.597624 | -324.59668 | -324.63484 | 24.158 |
InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) | OCC1=CNC=N1 | 7.48287 | 1.97168 | 1.57582 | 2.0241 | 55.16 | -0.2147 | 0.0385 | 0.2532 | 734.8105 | 0.103636 | -340.664407 | -340.657874 | -340.65693 | -340.695448 | 23.088 |
InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2 | OCC1=COC=C1 | 7.30669 | 1.89202 | 1.53715 | 1.4662 | 54.83 | -0.2247 | 0.0168 | 0.2415 | 750.9907 | 0.102952 | -344.47097 | -344.464719 | -344.463775 | -344.50138 | 22.715 |
InChI=1S/C4H5NO2/c6-1-4-2-7-3-5-4/h2-3,6H,1H2 | OCC1=COC=N1 | 7.66386 | 1.97544 | 1.58613 | 1.1142 | 50.99 | -0.2382 | 0.0079 | 0.2461 | 718.2476 | 0.091162 | -360.532987 | -360.526716 | -360.525772 | -360.563644 | 21.719 |
InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3 | CCN1C=CC=C1 | 6.54145 | 1.94185 | 1.69169 | 2.0863 | 66.65 | -0.1997 | 0.0474 | 0.247 | 778.2199 | 0.138541 | -288.67872 | -288.671959 | -288.671014 | -288.709817 | 25.042 |
InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3 | CCN1C=CN=C1 | 6.90896 | 1.94575 | 1.696 | 4.0161 | 62.11 | -0.2201 | 0.0337 | 0.2538 | 758.3035 | 0.12739 | -304.738393 | -304.731835 | -304.730891 | -304.769404 | 23.624 |
InChI=1S/C6H7N/c1-2-6-3-5-7(6)4-1/h1-2,4H,3,5H2 | C1CC2=CC=CN12 | 6.48147 | 2.87979 | 2.04562 | 2.0543 | 64.43 | -0.196 | 0.0558 | 0.2518 | 623.248 | 0.116366 | -287.441165 | -287.435599 | -287.434654 | -287.47071 | 21.109 |
InChI=1S/C5H6N2/c1-2-7-4-6-3-5(1)7/h3-4H,1-2H2 | C1CC2=CN=CN12 | 6.83236 | 2.87298 | 2.07586 | 4.057 | 59.93 | -0.2157 | 0.0412 | 0.2569 | 601.861 | 0.105329 | -303.497783 | -303.49251 | -303.491566 | -303.526838 | 19.696 |
InChI=1S/C5H6N2/c1-3-7-4-2-6-5(1)7/h2,4H,1,3H2 | C1CC2=NC=CN12 | 6.65405 | 2.97219 | 2.10967 | 3.7353 | 59.69 | -0.2158 | 0.0431 | 0.259 | 596.5324 | 0.105012 | -303.49932 | -303.493938 | -303.492994 | -303.528757 | 19.872 |
InChI=1S/C7H12/c1-5-6-7(2,3)4/h1-4H3 | CC#CC(C)(C)C | 4.39373 | 1.35983 | 1.35982 | 0.1784 | 76.21 | -0.2404 | 0.0683 | 0.3086 | 1,045.3699 | 0.168385 | -273.775864 | -273.766335 | -273.765391 | -273.810583 | 33.532 |
InChI=1S/C6H10O/c1-4-5-6(2,3)7/h7H,1-3H3 | CC#CC(C)(C)O | 4.63514 | 1.37628 | 1.36228 | 1.3077 | 69.1 | -0.2426 | 0.0502 | 0.2928 | 1,005.3115 | 0.144474 | -309.69928 | -309.689948 | -309.689004 | -309.734317 | 32.465 |
InChI=1S/C7H12/c1-5-6-7(2,3)4/h1H,6H2,2-4H3 | CC(C)(C)CC#C | 4.29531 | 1.67601 | 1.65965 | 0.6059 | 72.66 | -0.2593 | 0.0514 | 0.3107 | 881.4735 | 0.1684 | -273.765811 | -273.756977 | -273.756033 | -273.798006 | 33.308 |
InChI=1S/C6H11N/c1-6(2,3)4-5-7/h4H2,1-3H3 | CC(C)(C)CC#N | 4.30148 | 1.69852 | 1.68386 | 3.9293 | 67.57 | -0.3136 | 0.0317 | 0.3453 | 854.0061 | 0.158246 | -289.875063 | -289.866599 | -289.865655 | -289.907126 | 31.164 |
InChI=1S/C6H10O/c1-4-5-6(2,3)7/h1,7H,5H2,2-3H3 | CC(C)(O)CC#C | 4.55848 | 1.70964 | 1.67157 | 1.8257 | 65.74 | -0.2559 | 0.0511 | 0.307 | 842.7392 | 0.144458 | -309.692626 | -309.683893 | -309.682949 | -309.724866 | 32.365 |
InChI=1S/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3 | CC(C)(O)CC#N | 4.55717 | 1.73356 | 1.69244 | 4.8099 | 60.82 | -0.2844 | 0.026 | 0.3105 | 815.6747 | 0.134293 | -325.801523 | -325.793214 | -325.79227 | -325.83355 | 30.162 |
InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3 | CC(C)(C)CC=O | 4.13542 | 1.63335 | 1.60648 | 2.673 | 67.84 | -0.2463 | -0.0226 | 0.2237 | 893.1598 | 0.168384 | -310.940764 | -310.931873 | -310.930928 | -310.974254 | 32.047 |
InChI=1S/C5H11NO/c1-5(2,3)6-4-7/h4H,1-3H3,(H,6,7) | CC(C)(C)NC=O | 4.06818 | 1.91561 | 1.83111 | 3.6006 | 64.64 | -0.2461 | 0.032 | 0.2781 | 808.3652 | 0.158248 | -327.017113 | -327.008592 | -327.007648 | -327.049127 | 31.372 |
InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3 | CC(C)(C)OC=O | 4.34643 | 1.65721 | 1.64286 | 4.3411 | 61.5 | -0.267 | 0.0121 | 0.2791 | 858.7256 | 0.145148 | -346.890723 | -346.882225 | -346.881281 | -346.923014 | 30.464 |
InChI=1S/C5H10O2/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3 | CC(C)(O)CC=O | 4.45348 | 1.59897 | 1.58665 | 3.4854 | 60.84 | -0.2411 | -0.0169 | 0.2242 | 867.4989 | 0.144446 | -346.871133 | -346.862389 | -346.861444 | -346.904195 | 31.146 |
InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3 | CC(C)(C)CCO | 4.10653 | 1.40201 | 1.38219 | 1.3499 | 70.67 | -0.2609 | 0.0731 | 0.334 | 1,017.7512 | 0.192336 | -312.125621 | -312.11614 | -312.115196 | -312.159175 | 34.638 |
InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3 | CC(C)(O)CCO | 4.34045 | 1.43807 | 1.39965 | 0.1324 | 63.64 | -0.2573 | 0.0644 | 0.3217 | 969.783 | 0.168637 | -348.056024 | -348.046794 | -348.04585 | -348.0892 | 33.548 |
InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3 | CCCC(C)(C)C | 4.0274 | 1.38811 | 1.37066 | 0.0484 | 77.88 | -0.2997 | 0.0761 | 0.3758 | 1,075.9653 | 0.215798 | -276.205821 | -276.196156 | -276.195211 | -276.239455 | 35.867 |
InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3 | CCCC(C)(C)O | 4.25341 | 1.42238 | 1.38683 | 1.2727 | 70.88 | -0.2594 | 0.0658 | 0.3252 | 1,028.318 | 0.192 | -312.136049 | -312.126599 | -312.125655 | -312.169395 | 34.823 |
InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3 | CCOC(C)(C)C | 4.06598 | 1.55413 | 1.52831 | 0.9971 | 71.47 | -0.244 | 0.0805 | 0.3245 | 977.9934 | 0.191545 | -312.129019 | -312.119517 | -312.118573 | -312.162768 | 34.56 |
InChI=1S/C6H14O/c1-6(2,3)5-7-4/h5H2,1-4H3 | COCC(C)(C)C | 4.18284 | 1.52738 | 1.51528 | 0.9723 | 71.53 | -0.2516 | 0.0782 | 0.3298 | 977.2869 | 0.191792 | -312.122696 | -312.11323 | -312.112286 | -312.156004 | 34.198 |
InChI=1S/C5H12O2/c1-5(2,6)4-7-3/h6H,4H2,1-3H3 | COCC(C)(C)O | 4.31774 | 1.54329 | 1.53705 | 0.3832 | 64.38 | -0.254 | 0.0761 | 0.3301 | 932.5617 | 0.168052 | -348.050463 | -348.041129 | -348.040185 | -348.083789 | 33.192 |
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3 | CC(=O)C(C)(C)C | 3.17463 | 2.2915 | 1.90776 | 2.5974 | 67.15 | -0.2367 | -0.0077 | 0.229 | 809.0495 | 0.168115 | -310.952875 | -310.943784 | -310.94284 | -310.985913 | 32.977 |
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3 | CC(=O)C(C)(C)O | 3.2778 | 2.35057 | 1.96982 | 2.5591 | 60.44 | -0.2405 | -0.0104 | 0.2301 | 764.3556 | 0.144105 | -346.883049 | -346.874108 | -346.873164 | -346.91654 | 31.978 |
Subsets and Splits