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/C4H6N2/c1-3-4(2-5)6-3/h3-4,6H,1H3/t3-,4+/m1/s1 | CC1NC1C#N | 6.46428 | 2.88269 | 2.26314 | 4.7574 | 51.08 | -0.2776 | 0.016 | 0.2936 | 564.4965 | 0.09686 | -265.401151 | -265.395097 | -265.394153 | -265.430631 | 21.255 |
InChI=1S/C5H6O/c1-3-5-4(2)6-5/h1,4-5H,2H3/t4-,5+/m1/s1 | CC1OC1C#C | 6.69318 | 2.83589 | 2.25456 | 1.7653 | 52.44 | -0.2601 | 0.0209 | 0.281 | 570.9634 | 0.094333 | -269.176979 | -269.170664 | -269.16972 | -269.206571 | 22.566 |
InChI=1S/C4H5NO/c1-3-4(2-5)6-3/h3-4H,1H3/t3-,4+/m1/s1 | CC1OC1C#N | 6.69577 | 2.91901 | 2.30451 | 3.7031 | 47.35 | -0.2985 | -0.0034 | 0.2951 | 546.1016 | 0.083973 | -285.281493 | -285.275526 | -285.274582 | -285.310917 | 20.526 |
InChI=1S/C5H7N/c1-3-5-4-6(5)2/h1,5H,4H2,2H3/t5-,6?/m1/s1 | CN1CC1C#C | 6.6252 | 2.92578 | 2.32381 | 0.9125 | 56.55 | -0.2293 | 0.0338 | 0.2631 | 568.893 | 0.106781 | -249.285024 | -249.278639 | -249.277695 | -249.314555 | 23.195 |
InChI=1S/C4H6N2/c1-6-3-4(6)2-5/h4H,3H2,1H3/t4-,6?/m1/s1 | CN1CC1C#N | 6.63385 | 3.00975 | 2.37975 | 3.0219 | 51.35 | -0.2579 | 0.0112 | 0.2692 | 543.9463 | 0.096563 | -265.391486 | -265.38548 | -265.384535 | -265.420818 | 21.063 |
InChI=1S/C5H6O/c1-2-4-3-5(4)6/h1,4-6H,3H2/t4-,5+/m1/s1 | OC1CC1C#C | 6.3441 | 3.06012 | 2.36016 | 1.2269 | 52.51 | -0.2506 | 0.0359 | 0.2864 | 545.6297 | 0.094612 | -269.177232 | -269.17084 | -269.169895 | -269.206904 | 23.083 |
InChI=1S/C4H5NO/c5-2-3-1-4(3)6/h3-4,6H,1H2/t3-,4-/m0/s1 | OC1CC1C#N | 6.56461 | 2.98095 | 2.34689 | 4.0674 | 47.52 | -0.278 | 0.0249 | 0.3029 | 534.1305 | 0.08473 | -285.284456 | -285.2786 | -285.277655 | -285.313705 | 20.749 |
InChI=1S/C5H8O/c1-4-2-5(4)3-6/h3-5H,2H2,1H3/t4-,5-/m0/s1 | CC1CC1C=O | 6.66589 | 2.4248 | 2.01739 | 3.3091 | 55.07 | -0.2446 | -0.0158 | 0.2288 | 637.5147 | 0.118807 | -270.434394 | -270.427936 | -270.426992 | -270.464394 | 22.99 |
InChI=1S/C4H7NO/c1-4-2-5(4)3-6/h3-4H,2H2,1H3/t4-,5?/m0/s1 | CC1CN1C=O | 6.88653 | 2.7336 | 2.31906 | 3.6028 | 51.56 | -0.2505 | 0.0039 | 0.2544 | 574.3964 | 0.10755 | -286.48657 | -286.480311 | -286.479366 | -286.516357 | 21.744 |
InChI=1S/C4H7NO/c1-3-4(2-6)5-3/h2-5H,1H3/t3-,4+/m1/s1 | CC1NC1C=O | 6.92044 | 2.46124 | 2.05055 | 3.196 | 51.36 | -0.2482 | -0.0262 | 0.222 | 616.9206 | 0.107279 | -286.474509 | -286.468144 | -286.4672 | -286.50452 | 22.227 |
InChI=1S/C4H6O2/c1-3-4(2-5)6-3/h2-4H,1H3/t3-,4+/m1/s1 | CC1OC1C=O | 5.82523 | 3.24687 | 2.56193 | 3.1275 | 47.64 | -0.2601 | -0.0431 | 0.2169 | 529.1334 | 0.094493 | -306.353871 | -306.347682 | -306.346738 | -306.383531 | 21.263 |
InChI=1S/C4H7NO/c1-5-2-4(5)3-6/h3-4H,2H2,1H3/t4-,5?/m0/s1 | CN1CC1C=O | 5.71808 | 3.36103 | 2.64621 | 1.4054 | 51.92 | -0.2353 | -0.0384 | 0.1969 | 527.941 | 0.107142 | -286.46347 | -286.45723 | -286.456285 | -286.493035 | 21.853 |
InChI=1S/C4H6O2/c5-2-3-1-4(3)6/h2-4,6H,1H2/t3-,4-/m0/s1 | OC1CC1C=O | 7.11842 | 2.52096 | 2.1016 | 4.3878 | 47.84 | -0.2437 | -0.0148 | 0.2289 | 586.8932 | 0.095101 | -306.355655 | -306.349478 | -306.348534 | -306.385395 | 21.753 |
InChI=1S/C5H10O/c1-4-2-5(4)3-6/h4-6H,2-3H2,1H3/t4-,5-/m0/s1 | CC1CC1CO | 6.93163 | 2.19523 | 1.89616 | 1.3825 | 57.04 | -0.2572 | 0.0794 | 0.3366 | 693.1326 | 0.142338 | -271.614051 | -271.606889 | -271.605945 | -271.644868 | 25.586 |
InChI=1S/C4H9NO/c1-3-4(2-6)5-3/h3-6H,2H2,1H3/t3-,4+/m1/s1 | CC1NC1CO | 7.16614 | 2.26831 | 2.01306 | 2.3104 | 53.26 | -0.2467 | 0.072 | 0.3186 | 656.974 | 0.131723 | -287.660591 | -287.653782 | -287.652837 | -287.691203 | 24.284 |
InChI=1S/C4H8O2/c1-3-4(2-5)6-3/h3-5H,2H2,1H3/t3-,4+/m1/s1 | CC1OC1CO | 7.62733 | 2.2553 | 2.01567 | 2.0793 | 49.75 | -0.2622 | 0.0801 | 0.3423 | 644.5398 | 0.118625 | -307.54321 | -307.53641 | -307.535466 | -307.573837 | 23.742 |
InChI=1S/C6H12/c1-3-6-4-5(6)2/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1 | CCC1CC1C | 6.69746 | 2.14548 | 1.86009 | 0.117 | 64.01 | -0.263 | 0.094 | 0.357 | 743.8195 | 0.165775 | -235.694798 | -235.687424 | -235.686479 | -235.72575 | 26.871 |
InChI=1S/C5H10O/c1-2-4-3-5(4)6/h4-6H,2-3H2,1H3/t4-,5+/m0/s1 | CCC1CC1O | 6.86289 | 2.25726 | 1.95048 | 1.2983 | 56.83 | -0.2517 | 0.0822 | 0.3338 | 686.1164 | 0.142271 | -271.617434 | -271.610415 | -271.609471 | -271.647992 | 25.546 |
InChI=1S/C5H11N/c1-3-5-4-6(5)2/h5H,3-4H2,1-2H3/t5-,6?/m0/s1 | CCC1CN1C | 5.66502 | 2.6546 | 2.10535 | 1.2559 | 60.65 | -0.22 | 0.0865 | 0.3065 | 665.4811 | 0.154112 | -251.726162 | -251.719021 | -251.718077 | -251.756782 | 25.815 |
InChI=1S/C5H10O/c1-3-5-4(2)6-5/h4-5H,3H2,1-2H3/t4-,5+/m0/s1 | CCC1OC1C | 7.38907 | 2.19903 | 1.96031 | 1.7551 | 57.13 | -0.2567 | 0.0971 | 0.3538 | 697.2201 | 0.141773 | -271.622821 | -271.615682 | -271.614738 | -271.653657 | 25.244 |
InChI=1S/C5H11N/c1-3-6-4-5(6)2/h5H,3-4H2,1-2H3/t5-,6?/m1/s1 | CCN1CC1C | 7.05136 | 2.30446 | 1.97525 | 1.1836 | 61.07 | -0.2199 | 0.0929 | 0.3128 | 698.3614 | 0.153906 | -251.729571 | -251.722367 | -251.721423 | -251.760315 | 25.937 |
InChI=1S/C4H9NO/c1-5-2-4(5)3-6/h4,6H,2-3H2,1H3/t4-,5?/m0/s1 | CN1CC1CO | 7.39312 | 2.28821 | 1.96985 | 2.1379 | 53.82 | -0.2232 | 0.0695 | 0.2927 | 657.2536 | 0.130565 | -287.644079 | -287.637059 | -287.636114 | -287.674798 | 24.591 |
InChI=1S/C5H10O/c1-4-3-5(4)6-2/h4-5H,3H2,1-2H3/t4-,5+/m1/s1 | COC1CC1C | 6.71147 | 2.48794 | 2.11039 | 0.9946 | 57.42 | -0.2416 | 0.093 | 0.3346 | 657.4178 | 0.141831 | -271.608843 | -271.601738 | -271.600794 | -271.639467 | 25.184 |
InChI=1S/C4H8O2/c1-6-4-2-3(4)5/h3-5H,2H2,1H3/t3-,4+/m1/s1 | COC1CC1O | 5.89878 | 3.01749 | 2.33352 | 1.6821 | 49.79 | -0.2289 | 0.0739 | 0.3028 | 577.6746 | 0.118463 | -307.529289 | -307.52268 | -307.521736 | -307.559352 | 23.699 |
InChI=1S/C4H8O2/c5-2-3-1-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1 | OCC1CC1O | 7.09242 | 2.32143 | 1.99737 | 1.0353 | 49.8 | -0.25 | 0.079 | 0.329 | 634.7594 | 0.11882 | -307.536915 | -307.530074 | -307.52913 | -307.567447 | 24.284 |
InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3 | CC(=O)C1CC1 | 7.20671 | 2.61755 | 2.28942 | 2.6757 | 54.41 | -0.2425 | -0.0086 | 0.2339 | 601.0355 | 0.118794 | -270.446608 | -270.440064 | -270.43912 | -270.476956 | 23.02 |
InChI=1S/C4H7NO/c1-3(6)4-2-5-4/h4-5H,2H2,1H3/t4-/m1/s1 | CC(=O)C1CN1 | 7.41334 | 2.70699 | 2.32818 | 2.4621 | 50.98 | -0.257 | -0.0237 | 0.2334 | 575.1919 | 0.107728 | -286.486509 | -286.480161 | -286.479216 | -286.51658 | 21.929 |
InChI=1S/C4H6O2/c1-3(5)4-2-6-4/h4H,2H2,1H3/t4-/m1/s1 | CC(=O)C1CO1 | 6.85154 | 2.84394 | 2.33507 | 2.0825 | 46.79 | -0.251 | -0.027 | 0.224 | 553.6096 | 0.094448 | -306.361448 | -306.355078 | -306.354134 | -306.391783 | 21.502 |
InChI=1S/C4H7NO/c1-4(6)5-2-3-5/h2-3H2,1H3 | CC(=O)N1CC1 | 6.6552 | 3.12376 | 2.30532 | 3.0813 | 51.15 | -0.2455 | 0.0075 | 0.253 | 562.6793 | 0.107159 | -286.492357 | -286.485815 | -286.484871 | -286.52312 | 22.044 |
InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6) | NC(=O)C1CC1 | 7.46591 | 2.71457 | 2.35807 | 3.4477 | 50.64 | -0.2454 | 0.033 | 0.2784 | 567.2524 | 0.10842 | -286.517424 | -286.510949 | -286.510005 | -286.547621 | 22.773 |
InChI=1S/C3H6N2O/c4-3(6)2-1-5-2/h2,5H,1H2,(H2,4,6)/t2-/m1/s1 | NC(=O)C1CN1 | 7.71528 | 2.80429 | 2.40124 | 3.5751 | 47.16 | -0.2521 | 0.0176 | 0.2697 | 541.7218 | 0.097486 | -302.557878 | -302.551643 | -302.550699 | -302.587728 | 21.626 |
InChI=1S/C3H5NO2/c4-3(5)2-1-6-2/h2H,1H2,(H2,4,5)/t2-/m1/s1 | NC(=O)C1CO1 | 7.51963 | 2.90459 | 2.40633 | 2.4867 | 42.9 | -0.2507 | 0.012 | 0.2627 | 523.6706 | 0.084825 | -322.435505 | -322.429655 | -322.42871 | -322.464827 | 20.679 |
InChI=1S/C3H6N2O/c4-3(6)5-1-2-5/h1-2H2,(H2,4,6) | NC(=O)N1CC1 | 7.06864 | 3.21566 | 2.41699 | 3.0016 | 47.01 | -0.2459 | 0.0373 | 0.2831 | 527.9789 | 0.097247 | -302.558699 | -302.552674 | -302.55173 | -302.588453 | 21.345 |
InChI=1S/C6H12/c1-5(2)6-3-4-6/h5-6H,3-4H2,1-2H3 | CC(C)C1CC1 | 5.6833 | 2.57368 | 1.96324 | 0.0271 | 63.63 | -0.2725 | 0.0939 | 0.3665 | 699.4861 | 0.165637 | -235.695309 | -235.68805 | -235.687106 | -235.725942 | 26.909 |
InChI=1S/C5H10O/c1-4(2)5-3-6-5/h4-5H,3H2,1-2H3/t5-/m1/s1 | CC(C)C1CO1 | 5.81881 | 2.78085 | 2.29593 | 1.7161 | 56.23 | -0.2618 | 0.0883 | 0.3501 | 620.6879 | 0.142058 | -271.61643 | -271.609509 | -271.608565 | -271.646826 | 24.967 |
InChI=1S/C5H11N/c1-5(2)6-3-4-6/h5H,3-4H2,1-2H3 | CC(C)N1CC1 | 5.80625 | 2.85249 | 2.11206 | 1.0303 | 60.85 | -0.2299 | 0.0898 | 0.3196 | 650.5166 | 0.153893 | -251.731545 | -251.724533 | -251.723589 | -251.761786 | 25.853 |
InChI=1S/C5H10O/c1-4(6)5-2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1 | CC(O)C1CC1 | 6.01713 | 2.59419 | 2.00512 | 1.5102 | 56.58 | -0.2585 | 0.0791 | 0.3376 | 658.5353 | 0.142089 | -271.619912 | -271.612845 | -271.611901 | -271.650485 | 25.76 |
InChI=1S/C4H9NO/c1-3(6)4-2-5-4/h3-6H,2H2,1H3/t3-,4-/m1/s1 | CC(O)C1CN1 | 6.30735 | 2.76922 | 2.37269 | 2.731 | 52.97 | -0.2355 | 0.0627 | 0.2983 | 593.3138 | 0.13137 | -287.661454 | -287.654667 | -287.653723 | -287.691623 | 24.483 |
InChI=1S/C4H8O2/c1-3(5)4-2-6-4/h3-5H,2H2,1H3/t3-,4-/m1/s1 | CC(O)C1CO1 | 6.45091 | 2.82383 | 2.41929 | 1.5413 | 49.27 | -0.265 | 0.0859 | 0.351 | 573.6363 | 0.118887 | -307.545457 | -307.539022 | -307.538078 | -307.57526 | 23.351 |
InChI=1S/C6H10/c1-2-6(3-1)4-5-6/h1-5H2 | C1CC11CCC1 | 7.19567 | 2.94512 | 2.66214 | 0.1291 | 60.62 | -0.2618 | 0.0944 | 0.3562 | 568.3062 | 0.143903 | -234.472577 | -234.4667 | -234.465756 | -234.50179 | 22.515 |
InChI=1S/C5H8O/c1-2-5(1)3-4-6-5/h1-4H2 | C1CC11CCO1 | 7.74808 | 3.11668 | 2.80799 | 1.6374 | 53.44 | -0.224 | 0.0811 | 0.3051 | 524.6466 | 0.119866 | -270.394284 | -270.388609 | -270.387665 | -270.423475 | 20.986 |
InChI=1S/C5H8O/c1-2-5(1)3-6-4-5/h1-4H2 | C1CC11COC1 | 7.87479 | 2.95258 | 2.68219 | 1.8251 | 53.32 | -0.241 | 0.0696 | 0.3106 | 534.4491 | 0.120166 | -270.389803 | -270.384161 | -270.383217 | -270.418893 | 20.683 |
InChI=1S/C4H7NO/c1-4(5-1)2-6-3-4/h5H,1-3H2 | C1NC11COC1 | 8.1915 | 3.01004 | 2.71509 | 1.9279 | 49.82 | -0.2449 | 0.0588 | 0.3037 | 513.7183 | 0.108945 | -286.43116 | -286.425701 | -286.424756 | -286.460065 | 19.776 |
InChI=1S/C5H8O/c1-2-5(3-1)4-6-5/h1-4H2 | C1OC11CCC1 | 7.69236 | 3.03473 | 2.71562 | 1.8101 | 53.28 | -0.2579 | 0.0764 | 0.3343 | 531.2446 | 0.120036 | -270.399529 | -270.393975 | -270.393031 | -270.428396 | 20.831 |
InChI=1S/C4H6O2/c1-4(2-5-1)3-6-4/h1-3H2 | C1OC11COC1 | 8.47292 | 3.05155 | 2.7368 | 1.7363 | 46.16 | -0.2554 | 0.0656 | 0.3209 | 497.7555 | 0.096163 | -306.313924 | -306.308576 | -306.307632 | -306.342736 | 19.054 |
InChI=1S/C6H8/c1-2-6-3-5(1)4-6/h1-2,5-6H,3-4H2/t5-,6+ | C1C2CC1C=C2 | 5.83369 | 4.67863 | 4.29188 | 0.1535 | 56.94 | -0.2223 | 0.0181 | 0.2404 | 430.2843 | 0.122474 | -233.260156 | -233.255731 | -233.254787 | -233.287494 | 18.431 |
InChI=1S/C5H6O/c1-2-5-3-4(1)6-5/h1-2,4-5H,3H2/t4-,5+ | C1C2OC1C=C2 | 6.23406 | 4.83811 | 4.45696 | 1.7949 | 49.13 | -0.2346 | 0.0008 | 0.2354 | 397.1306 | 0.098138 | -269.175627 | -269.171364 | -269.17042 | -269.20288 | 17.166 |
InChI=1S/C6H10/c1-2-6-3-5(1)4-6/h5-6H,1-4H2/t5-,6+ | C1C2CC1CC2 | 5.27135 | 4.42599 | 3.97117 | 0.047 | 59.48 | -0.2957 | 0.0922 | 0.3879 | 471.6447 | 0.146796 | -234.491176 | -234.486445 | -234.485501 | -234.518869 | 19.641 |
InChI=1S/C5H8O/c1-4-2-5(1)6-3-4/h4-5H,1-3H2/t4-,5+ | C1C2CC1OC2 | 5.60754 | 4.61367 | 4.23469 | 1.6503 | 52.41 | -0.2355 | 0.0984 | 0.3339 | 432.4575 | 0.122543 | -270.407057 | -270.402557 | -270.401612 | -270.434586 | 18.239 |
InChI=1S/C5H8O/c1-2-5-3-4(1)6-5/h4-5H,1-3H2/t4-,5+ | C1C2CCC1O2 | 5.58407 | 4.58758 | 4.13652 | 1.6655 | 52.01 | -0.2427 | 0.0923 | 0.335 | 437.149 | 0.122563 | -270.411205 | -270.406628 | -270.405684 | -270.438825 | 18.387 |
InChI=1S/C6H10/c1-4-5-2-6(4)3-5/h4-6H,2-3H2,1H3/t4-,5-,6+ | CC1C2CC1C2 | 6.86385 | 3.29296 | 3.06483 | 0.1283 | 60.85 | -0.2892 | 0.1047 | 0.3939 | 531.2527 | 0.144734 | -234.447743 | -234.442324 | -234.44138 | -234.476188 | 21.437 |
InChI=1S/C5H8O/c1-3-4-2-5(3)6-4/h3-5H,2H2,1H3/t3-,4+,5- | CC1C2CC1O2 | 7.23422 | 3.33967 | 3.08029 | 1.993 | 53.28 | -0.2338 | 0.0894 | 0.3232 | 501.501 | 0.120022 | -270.359564 | -270.354228 | -270.353283 | -270.387995 | 20.486 |
InChI=1S/C5H8O/c6-5-3-1-4(5)2-3/h3-6H,1-2H2/t3-,4+,5- | OC1C2CC1C2 | 7.03621 | 3.45239 | 3.19279 | 1.4563 | 53.19 | -0.2526 | 0.0751 | 0.3278 | 484.8841 | 0.121175 | -270.375081 | -270.369961 | -270.369017 | -270.403214 | 20.256 |
InChI=1S/C4H6O2/c5-4-2-1-3(4)6-2/h2-5H,1H2/t2-,3+,4+ | OC1C2CC1O2 | 7.4502 | 3.53716 | 3.25337 | 1.8437 | 46.16 | -0.2388 | 0.0631 | 0.3019 | 452.7784 | 0.096525 | -306.286325 | -306.281284 | -306.28034 | -306.314443 | 19.211 |
InChI=1S/C5H8O/c1-2-4-6-5-3-1/h1-2H,3-5H2 | C1CC=CCO1 | 5.08056 | 4.85085 | 2.70226 | 1.1836 | 54.57 | -0.2427 | 0.0243 | 0.2671 | 504.8171 | 0.12179 | -270.435807 | -270.430526 | -270.429581 | -270.46427 | 19.969 |
InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 | C1CCC=CC1 | 4.72529 | 4.53743 | 2.54778 | 0.2447 | 61.37 | -0.2343 | 0.0337 | 0.268 | 552.2096 | 0.145885 | -234.520624 | -234.515101 | -234.514157 | -234.549276 | 21.521 |
InChI=1S/C4H7NO/c1-2-5-4-6-3-1/h4H,1-3H2 | C1COC=NC1 | 5.24143 | 5.03103 | 2.79755 | 2.2186 | 49.97 | -0.2453 | 0.0278 | 0.2732 | 479.7591 | 0.111001 | -286.504546 | -286.49943 | -286.498486 | -286.532964 | 18.772 |
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 | C1CCCCC1 | 4.29007 | 4.28816 | 2.44709 | 0 | 62.98 | -0.2913 | 0.087 | 0.3783 | 593.5711 | 0.169722 | -235.729507 | -235.723729 | -235.722785 | -235.758349 | 23.005 |
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 | C1CCOCC1 | 4.66273 | 4.48592 | 2.58971 | 1.3202 | 56.25 | -0.2429 | 0.0894 | 0.3324 | 545.362 | 0.146029 | -271.646263 | -271.640803 | -271.639858 | -271.67485 | 21.275 |
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 | C1COCCO1 | 5.07767 | 4.68874 | 2.73815 | 0 | 49.61 | -0.2351 | 0.0954 | 0.3304 | 498.9247 | 0.122092 | -307.560718 | -307.555511 | -307.554567 | -307.589116 | 19.679 |
InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2 | C1COCOC1 | 4.99775 | 4.8056 | 2.7505 | 1.8428 | 49.04 | -0.2601 | 0.0912 | 0.3513 | 497.6429 | 0.122388 | -307.568767 | -307.563615 | -307.562671 | -307.597128 | 19.492 |
InChI=1S/C6H10/c1-2-6-4-3-5(1)6/h5-6H,1-4H2/t5-,6+ | C1CC2CCC12 | 6.13317 | 3.90634 | 3.01538 | 0.1319 | 59.31 | -0.2634 | 0.0842 | 0.3476 | 515.3423 | 0.144832 | -234.470922 | -234.465379 | -234.464435 | -234.500807 | 20.966 |
InChI=1S/C5H8O/c1-2-5-4(1)3-6-5/h4-5H,1-3H2/t4-,5-/m1/s1 | C1CC2OCC12 | 6.56573 | 4.1169 | 3.18137 | 1.7554 | 52.42 | -0.2393 | 0.0766 | 0.3159 | 472.7184 | 0.121217 | -270.393737 | -270.3886 | -270.387656 | -270.422285 | 19.228 |
InChI=1S/C4H6O2/c1-3-4(5-1)2-6-3/h3-4H,1-2H2/t3-,4-/m0/s1 | C1OC2COC12 | 7.05665 | 4.31839 | 3.33279 | 1.2594 | 45.53 | -0.2484 | 0.0584 | 0.3068 | 432.6079 | 0.097397 | -306.313133 | -306.30834 | -306.307396 | -306.341231 | 17.525 |
InChI=1S/C6H10/c1-4-5-2-3-6(4)5/h4-6H,2-3H2,1H3/t4-,5+,6- | CC1C2CCC12 | 5.91086 | 3.28043 | 3.20017 | 0.1799 | 59.83 | -0.2481 | 0.0932 | 0.3413 | 534.5684 | 0.144219 | -234.469383 | -234.46358 | -234.462636 | -234.498209 | 22.427 |
InChI=1S/C5H8O/c1-3-4-2-6-5(3)4/h3-5H,2H2,1H3/t3-,4+,5-/m0/s1 | CC1C2COC12 | 6.35478 | 3.46444 | 3.31917 | 1.6332 | 52.65 | -0.2325 | 0.0823 | 0.3148 | 493.3705 | 0.120159 | -270.384937 | -270.379379 | -270.378435 | -270.413623 | 20.81 |
InChI=1S/C5H8O/c6-5-3-1-2-4(3)5/h3-6H,1-2H2/t3-,4+,5- | OC1C2CCC12 | 6.04615 | 3.50039 | 3.42472 | 1.3959 | 52.57 | -0.2452 | 0.0769 | 0.3221 | 485.374 | 0.120797 | -270.394458 | -270.388966 | -270.388022 | -270.422979 | 21.07 |
InChI=1S/C4H6O2/c5-3-2-1-6-4(2)3/h2-5H,1H2/t2-,3+,4-/m1/s1 | OC1C2COC12 | 6.48448 | 3.75961 | 3.55888 | 1.6786 | 45.07 | -0.2374 | 0.0597 | 0.2971 | 442.4333 | 0.096937 | -306.308471 | -306.30339 | -306.302446 | -306.33666 | 19.197 |
InChI=1S/C6H8/c1-2-5-4-6(5)3-1/h1-2,5-6H,3-4H2/t5-,6+/m0/s1 | C1C2CC=CC12 | 6.33505 | 4.50061 | 3.19825 | 0.2073 | 57.35 | -0.2245 | 0.0251 | 0.2495 | 467.6418 | 0.122084 | -233.293627 | -233.288816 | -233.287872 | -233.321386 | 19.325 |
InChI=1S/C4H5NO/c1-3-4(1)6-2-5-3/h2-4H,1H2/t3-,4+/m0/s1 | C1C2OC=NC12 | 7.07853 | 5.03226 | 3.55918 | 1.5227 | 45.26 | -0.2458 | 0.015 | 0.2608 | 400.9456 | 0.086946 | -285.279992 | -285.275658 | -285.274714 | -285.307405 | 16.529 |
InChI=1S/C5H7N/c1-2-4-5(3-1)6-4/h1-2,4-6H,3H2/t4-,5+/m1/s1 | C1C=CC2NC12 | 6.50302 | 4.64374 | 3.2459 | 1.4999 | 53.83 | -0.2299 | 0.0171 | 0.247 | 448.9341 | 0.11066 | -249.332005 | -249.32733 | -249.326385 | -249.359675 | 18.523 |
InChI=1S/C5H6O/c1-2-4-5(3-1)6-4/h1-2,4-5H,3H2/t4-,5+/m1/s1 | C1C=CC2OC12 | 6.57145 | 4.78438 | 3.30569 | 1.8478 | 49.74 | -0.2454 | 0.0022 | 0.2477 | 431.9465 | 0.097836 | -269.215705 | -269.211119 | -269.210174 | -269.243333 | 17.799 |
InChI=1S/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2/t5-,6+ | C1C2CCCC12 | 5.54659 | 4.21741 | 3.10185 | 0.1741 | 59.15 | -0.2611 | 0.0913 | 0.3524 | 507.8818 | 0.146218 | -234.503085 | -234.497918 | -234.496974 | -234.531247 | 20.793 |
InChI=1S/C5H8O/c1-2-6-5-3-4(1)5/h4-5H,1-3H2/t4-,5+/m1/s1 | C1C2CCOC12 | 5.9367 | 4.46406 | 3.25447 | 1.3987 | 51.92 | -0.2271 | 0.0914 | 0.3186 | 466.8514 | 0.121999 | -270.417842 | -270.412868 | -270.411924 | -270.445903 | 19.348 |
InChI=1S/C5H8O/c1-4-2-6-3-5(1)4/h4-5H,1-3H2/t4-,5+ | C1C2COCC12 | 6.05816 | 4.41757 | 3.28824 | 1.5611 | 52.46 | -0.2482 | 0.0925 | 0.3407 | 464.1143 | 0.122247 | -270.422403 | -270.417487 | -270.416543 | -270.450398 | 19.082 |
InChI=1S/C4H6O2/c1-3-4(1)6-2-5-3/h3-4H,1-2H2/t3-,4+ | C1C2OCOC12 | 6.42281 | 4.72462 | 3.44212 | 1.059 | 44.8 | -0.2313 | 0.0896 | 0.3209 | 425.5561 | 0.097684 | -306.33485 | -306.330075 | -306.329131 | -306.362777 | 17.914 |
InChI=1S/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2/t4-,5+ | C1CC2OC2C1 | 5.709 | 4.53256 | 3.23119 | 1.8302 | 52.03 | -0.2561 | 0.0972 | 0.3533 | 469.3823 | 0.12194 | -270.430832 | -270.425853 | -270.424909 | -270.458919 | 19.278 |
InChI=1S/C4H7NO/c1-3-4(5-3)2-6-1/h3-5H,1-2H2/t3-,4+ | C1OCC2NC12 | 6.23318 | 4.54157 | 3.29214 | 2.8893 | 49.31 | -0.2391 | 0.0757 | 0.3149 | 447.8562 | 0.110626 | -286.460642 | -286.455788 | -286.454844 | -286.48866 | 18.366 |
InChI=1S/C4H6O2/c1-3-4(6-3)2-5-1/h3-4H,1-2H2/t3-,4+ | C1OCC2OC12 | 6.30588 | 4.67992 | 3.35105 | 2.2543 | 45.53 | -0.2557 | 0.0964 | 0.3521 | 430.9118 | 0.097778 | -306.344083 | -306.33932 | -306.338376 | -306.372064 | 17.597 |
InChI=1S/C4H5NO/c5-4-2-1-3(2)6-4/h2-3,5H,1H2/t2-,3+/m1/s1 | N=C1OC2CC12 | 8.93185 | 3.58847 | 2.97765 | 2.6904 | 47.76 | -0.2622 | 0.0182 | 0.2804 | 453.9067 | 0.085607 | -285.255563 | -285.250809 | -285.249865 | -285.283461 | 17.951 |
InChI=1S/C5H6O/c6-5-2-3-1-4(3)5/h3-4H,1-2H2/t3-,4-/m1/s1 | O=C1CC2CC12 | 7.92922 | 3.48635 | 2.82936 | 3.2426 | 50.48 | -0.2407 | -0.0079 | 0.2329 | 478.8605 | 0.097002 | -269.221561 | -269.216562 | -269.215618 | -269.249768 | 18.866 |
InChI=1S/C4H5NO/c6-4-1-3-2-5(3)4/h3H,1-2H2/t3-,5?/m0/s1 | O=C1CC2CN12 | 7.87898 | 3.80242 | 3.00635 | 3.8131 | 46.41 | -0.25 | -0.0123 | 0.2378 | 448.6348 | 0.085415 | -285.267165 | -285.2623 | -285.261356 | -285.29523 | 17.971 |
InChI=1S/C4H5NO/c6-3-1-2-4(3)5-2/h2,4-5H,1H2/t2-,4-/m1/s1 | O=C1CC2NC12 | 8.20591 | 3.53643 | 2.86085 | 3.691 | 46.97 | -0.2405 | -0.0181 | 0.2224 | 461.278 | 0.085259 | -285.253877 | -285.248957 | -285.248013 | -285.282045 | 18.256 |
InChI=1S/C4H4O2/c5-2-1-3-4(2)6-3/h3-4H,1H2/t3-,4+/m1/s1 | O=C1CC2OC12 | 8.31088 | 3.61027 | 2.9094 | 2.7712 | 43.08 | -0.2489 | -0.031 | 0.2179 | 444.2643 | 0.072489 | -305.134491 | -305.129673 | -305.128729 | -305.162619 | 17.466 |
InChI=1S/C4H5NO/c6-4-2-5-1-3(4)5/h3H,1-2H2/t3-,5?/m0/s1 | O=C1CN2CC12 | 8.52805 | 3.52052 | 2.89772 | 2.1794 | 47.14 | -0.2495 | -0.0245 | 0.225 | 458.1637 | 0.085331 | -285.25588 | -285.251056 | -285.250112 | -285.28391 | 17.9 |
InChI=1S/C4H5NO/c6-4-2-1-3(2)5-4/h2-3H,1H2,(H,5,6)/t2-,3+/m1/s1 | O=C1NC2CC12 | 8.48055 | 3.58211 | 2.96781 | 3.7175 | 46.67 | -0.2475 | 0.0085 | 0.2561 | 453.1664 | 0.086125 | -285.279236 | -285.27448 | -285.273536 | -285.307131 | 17.968 |
InChI=1S/C4H4O2/c5-4-2-1-3(2)6-4/h2-3H,1H2/t2-,3+/m1/s1 | O=C1OC2CC12 | 9.08323 | 3.62121 | 3.02005 | 4.1654 | 42.62 | -0.2803 | -0.0009 | 0.2794 | 436.863 | 0.073601 | -305.159206 | -305.154609 | -305.153665 | -305.187032 | 16.913 |
InChI=1S/C6H10/c1-4-2-5-3-6(4)5/h4-6H,2-3H2,1H3/t4-,5-,6-/m0/s1 | CC1CC2CC12 | 6.26967 | 3.38781 | 2.82139 | 0.2782 | 59.74 | -0.2504 | 0.0931 | 0.3435 | 545.883 | 0.143977 | -234.470813 | -234.465 | -234.464056 | -234.49964 | 22.557 |
InChI=1S/C5H8O/c1-3-2-4-5(3)6-4/h3-5H,2H2,1H3/t3-,4+,5-/m0/s1 | CC1CC2OC12 | 6.51241 | 3.58887 | 2.9665 | 1.8181 | 52.62 | -0.2504 | 0.0893 | 0.3397 | 504.2055 | 0.119783 | -270.394309 | -270.388733 | -270.387789 | -270.422993 | 21.008 |
InChI=1S/C5H8O/c1-3-4-2-5(4)6-3/h3-5H,2H2,1H3/t3-,4+,5+/m1/s1 | CC1OC2CC12 | 6.83781 | 3.52199 | 3.0011 | 1.6252 | 52.69 | -0.2317 | 0.0887 | 0.3204 | 503.2217 | 0.11981 | -270.389386 | -270.383858 | -270.382914 | -270.417957 | 21.073 |
InChI=1S/C5H8O/c6-5-2-3-1-4(3)5/h3-6H,1-2H2/t3-,4-,5+/m1/s1 | OC1CC2CC12 | 6.44379 | 3.58724 | 2.94944 | 1.4055 | 52.75 | -0.25 | 0.0768 | 0.3269 | 499.0357 | 0.12054 | -270.396464 | -270.390923 | -270.389979 | -270.425102 | 21.241 |
InChI=1S/C4H7NO/c6-3-1-2-4(3)5-2/h2-6H,1H2/t2-,3+,4-/m1/s1 | OC1CC2NC12 | 6.47529 | 3.78861 | 3.09072 | 2.6703 | 49.06 | -0.2377 | 0.0756 | 0.3133 | 471.5514 | 0.109636 | -286.438448 | -286.433283 | -286.432339 | -286.466745 | 19.981 |
InChI=1S/C4H6O2/c5-2-1-3-4(2)6-3/h2-5H,1H2/t2-,3+,4-/m0/s1 | OC1CC2OC12 | 6.64811 | 3.82504 | 3.12955 | 1.9201 | 45.31 | -0.2521 | 0.0773 | 0.3294 | 456.2711 | 0.096669 | -306.320451 | -306.315325 | -306.31438 | -306.348781 | 19.349 |
InChI=1S/C4H7NO/c6-4-2-5-1-3(4)5/h3-4,6H,1-2H2/t3-,4-,5?/m0/s1 | OC1CN2CC12 | 6.88853 | 3.57139 | 3.00581 | 1.7907 | 49.2 | -0.235 | 0.0621 | 0.2971 | 480.0539 | 0.108991 | -286.432515 | -286.427104 | -286.426159 | -286.461069 | 20.301 |
InChI=1S/C6H8/c1-3-5-2-6(3)4(1)5/h3-6H,1-2H2/t3-,4+,5-,6+ | C1C2C3CC2C13 | 8.06963 | 4.05535 | 4.05535 | 0 | 57.31 | -0.2893 | 0.1064 | 0.3958 | 432.3178 | 0.121716 | -233.217482 | -233.213109 | -233.212165 | -233.244779 | 17.897 |
InChI=1S/C5H7N/c1-4-3-2-6(4)5(1)3/h3-5H,1-2H2/t3-,4-,5+ | C1C2C3CN2C13 | 8.31313 | 4.25097 | 4.22223 | 1.6815 | 53.69 | -0.2293 | 0.0946 | 0.324 | 410.3314 | 0.109902 | -249.24868 | -249.244386 | -249.243442 | -249.275913 | 17.197 |
InChI=1S/C5H6O/c1-2-4-3(1)5(2)6-4/h2-5H,1H2/t2-,3+,4-,5+ | C1C2C3OC2C13 | 8.56689 | 4.1967 | 4.11734 | 1.8496 | 49.26 | -0.2321 | 0.0778 | 0.3099 | 399.7024 | 0.097292 | -269.12958 | -269.125375 | -269.124431 | -269.156785 | 16.757 |
InChI=1S/C4H6N2/c5-1-2-4(5)3(1)6-2/h1-6H/t1-,2-,3+,4+ | N1C2C3NC2C13 | 8.63601 | 4.17475 | 4.17436 | 1.5668 | 49.54 | -0.2251 | 0.0625 | 0.2876 | 396.1319 | 0.09889 | -265.283843 | -265.279706 | -265.278762 | -265.310999 | 16.494 |
InChI=1S/C4H5NO/c5-1-3-2(5)4(1)6-3/h1-5H/t1-,2+,3-,4+ | N1C2C3OC2C13 | 8.8663 | 4.23287 | 4.1998 | 1.4437 | 45.55 | -0.2396 | 0.0534 | 0.2929 | 381.938 | 0.085719 | -285.160699 | -285.156611 | -285.155667 | -285.187831 | 16.085 |
InChI=1S/C4H4O2/c5-1-2-4(5)3(1)6-2/h1-4H/t1-,2-,3+,4+ | O1C2C3OC2C13 | 9.10592 | 4.2604 | 4.2604 | 0 | 41.73 | -0.2495 | 0.0447 | 0.2942 | 367.7712 | 0.072528 | -305.036659 | -305.032628 | -305.031683 | -305.063763 | 15.634 |
Subsets and Splits