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/C5H3NO/c1-2-3-4-5(6)7/h1H,(H2,6,7)
|
NC(=O)C#CC#C
| 11.40753 | 1.11134 | 1.01268 | 3.7399 | 66.57 | -0.2572 | -0.0595 | 0.1977 | 1,040.5382 | 0.064847 | -322.150234 | -322.142692 | -322.141748 | -322.182151 | 25.542 |
InChI=1S/C4H2N2O/c5-3-1-2-4(6)7/h(H2,6,7)
|
NC(=O)C#CC#N
| 11.37182 | 1.11152 | 1.01255 | 4.9028 | 58.96 | -0.2881 | -0.0871 | 0.2009 | 1,014.6504 | 0.054698 | -338.246643 | -338.239603 | -338.238659 | -338.278067 | 23.314 |
InChI=1S/C5H4O2/c1-5(7)3-2-4-6/h4H,1H3
|
CC(=O)C#CC=O
| 8.52608 | 1.08388 | 1.00273 | 2.9665 | 59.6 | -0.2792 | -0.0833 | 0.1958 | 1,080.1312 | 0.075004 | -343.243883 | -343.236061 | -343.235116 | -343.277095 | 24.682 |
InChI=1S/C4H3NO2/c5-4(7)2-1-3-6/h3H,(H2,5,7)
|
NC(=O)C#CC=O
| 9.39209 | 1.08877 | 1.00782 | 3.6824 | 55.99 | -0.2777 | -0.0821 | 0.1956 | 1,048.1109 | 0.064778 | -359.314227 | -359.306583 | -359.305638 | -359.347182 | 24.38 |
InChI=1S/C5H7NO/c1-3-4-7-5(2)6/h1,6H,4H2,2H3
|
CC(=N)OCC#C
| 7.81929 | 1.34207 | 1.16189 | 1.3863 | 61.55 | -0.2642 | 0.028 | 0.2923 | 979.6637 | 0.111062 | -324.548763 | -324.540769 | -324.539825 | -324.581478 | 27.537 |
InChI=1S/C4H6N2O/c1-4(6)7-3-2-5/h6H,3H2,1H3
|
CC(=N)OCC#N
| 7.79286 | 1.33457 | 1.15589 | 1.9312 | 56.66 | -0.2876 | -0.0022 | 0.2855 | 957.2002 | 0.100521 | -340.648166 | -340.640573 | -340.639629 | -340.680495 | 25.531 |
InChI=1S/C6H8O/c1-3-4-5-6(2)7/h1H,4-5H2,2H3
|
CC(=O)CCC#C
| 8.14069 | 1.1784 | 1.04914 | 2.4369 | 63.54 | -0.2473 | -0.0161 | 0.2312 | 1,073.3104 | 0.121438 | -308.51129 | -308.502787 | -308.501843 | -308.545532 | 28.854 |
InChI=1S/C5H7NO/c1-5(7)3-2-4-6/h2-3H2,1H3
|
CC(=O)CCC#N
| 8.24003 | 1.18295 | 1.05444 | 3.8066 | 58.65 | -0.2662 | -0.0306 | 0.2356 | 1,043.3686 | 0.111245 | -324.619773 | -324.611667 | -324.610723 | -324.653631 | 26.728 |
InChI=1S/C5H7NO/c1-3-4-6-5(2)7/h1H,4H2,2H3,(H,6,7)
|
CC(=O)NCC#C
| 6.76311 | 1.32975 | 1.21223 | 3.261 | 60.97 | -0.2478 | 0.0243 | 0.272 | 969.3488 | 0.111145 | -324.575799 | -324.567467 | -324.566522 | -324.610119 | 28.05 |
InChI=1S/C4H6N2O/c1-4(7)6-3-2-5/h3H2,1H3,(H,6,7)
|
CC(=O)NCC#N
| 6.54396 | 1.36072 | 1.26328 | 3.9932 | 55.9 | -0.2684 | 0.0049 | 0.2732 | 925.5742 | 0.100838 | -340.682075 | -340.674173 | -340.673229 | -340.715661 | 25.984 |
InChI=1S/C5H6O2/c1-3-4-7-5(2)6/h1H,4H2,2H3
|
CC(=O)OCC#C
| 8.12805 | 1.33752 | 1.16507 | 1.5599 | 57.1 | -0.2708 | 0.01 | 0.2808 | 962.1235 | 0.098562 | -344.452972 | -344.444932 | -344.443988 | -344.486557 | 26.681 |
InChI=1S/C4H5NO2/c1-4(6)7-3-2-5/h3H2,1H3
|
CC(=O)OCC#N
| 8.18194 | 1.34626 | 1.17285 | 2.8236 | 52.25 | -0.2944 | -0.0087 | 0.2857 | 933.1813 | 0.088176 | -360.557419 | -360.549757 | -360.548813 | -360.590769 | 24.653 |
InChI=1S/C5H7NO/c1-2-3-4-5(6)7/h1H,3-4H2,(H2,6,7)
|
NC(=O)CCC#C
| 8.63684 | 1.19501 | 1.06428 | 3.5015 | 59.71 | -0.2492 | 0.0266 | 0.2758 | 1,032.2971 | 0.11116 | -324.582445 | -324.573988 | -324.573044 | -324.617047 | 28.596 |
InChI=1S/C4H6N2O/c5-3-1-2-4(6)7/h1-2H2,(H2,6,7)
|
NC(=O)CCC#N
| 8.73264 | 1.2013 | 1.06984 | 4.8662 | 54.79 | -0.2672 | 0.0122 | 0.2794 | 1,001.9371 | 0.10097 | -340.691219 | -340.683171 | -340.682227 | -340.725385 | 26.468 |
InChI=1S/C4H6N2O/c1-2-3-6-4(5)7/h1H,3H2,(H3,5,6,7)
|
NC(=O)NCC#C
| 6.40513 | 1.40078 | 1.31774 | 3.4698 | 56.57 | -0.2542 | 0.0348 | 0.289 | 901.0117 | 0.101219 | -340.637067 | -340.629366 | -340.628422 | -340.669486 | 27.326 |
InChI=1S/C3H5N3O/c4-1-2-6-3(5)7/h2H2,(H3,5,6,7)
|
NC(=O)NCC#N
| 7.59637 | 1.3251 | 1.21334 | 4.1819 | 52.05 | -0.2712 | 0.0164 | 0.2877 | 916.4423 | 0.090585 | -356.743821 | -356.736361 | -356.735416 | -356.77621 | 25.53 |
InChI=1S/C4H5NO2/c1-2-3-7-4(5)6/h1H,3H2,(H2,5,6)
|
NC(=O)OCC#C
| 8.77188 | 1.34906 | 1.17834 | 2.2526 | 53.03 | -0.2699 | 0.0258 | 0.2957 | 927.336 | 0.08835 | -360.517106 | -360.509433 | -360.508489 | -360.549837 | 26.319 |
InChI=1S/C3H4N2O2/c4-1-2-7-3(5)6/h2H2,(H2,5,6)
|
NC(=O)OCC#N
| 6.60328 | 1.4864 | 1.41258 | 4.0484 | 47.92 | -0.2932 | 0.0042 | 0.2974 | 825.4474 | 0.078117 | -376.622353 | -376.615107 | -376.614163 | -376.655056 | 24.187 |
InChI=1S/C4H7NO2/c1-4(5)7-3-2-6/h2,5H,3H2,1H3
|
CC(=N)OCC=O
| 8.27247 | 1.23425 | 1.08846 | 3.7148 | 55.9 | -0.26 | -0.0304 | 0.2296 | 1,021.4169 | 0.110553 | -361.728546 | -361.72038 | -361.719436 | -361.76267 | 26.574 |
InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3
|
CC(=O)CCC=O
| 8.07012 | 1.10244 | 1.00954 | 3.4013 | 59.61 | -0.2524 | -0.0239 | 0.2285 | 1,105.0328 | 0.121452 | -345.688382 | -345.680001 | -345.679057 | -345.722452 | 27.576 |
InChI=1S/C4H7NO2/c1-4(7)2-5-3-6/h3H,2H2,1H3,(H,5,6)
|
CC(=O)CNC=O
| 7.3163 | 1.32736 | 1.13923 | 2.8014 | 55.73 | -0.2515 | -0.0323 | 0.2192 | 979.7722 | 0.111338 | -361.762744 | -361.754629 | -361.753685 | -361.797253 | 26.522 |
InChI=1S/C4H7NO2/c1-4(6)2-7-3-5/h3,5H,2H2,1H3
|
CC(=O)COC=N
| 7.28478 | 1.46278 | 1.28107 | 4.8085 | 56.94 | -0.2503 | -0.0292 | 0.221 | 914.0963 | 0.110889 | -361.723581 | -361.715618 | -361.714674 | -361.756517 | 26.582 |
InChI=1S/C4H6O3/c1-4(6)2-7-3-5/h3H,2H2,1H3
|
CC(=O)COC=O
| 7.36362 | 1.47822 | 1.29161 | 5.8203 | 52.25 | -0.2678 | -0.0366 | 0.2312 | 886.6728 | 0.098738 | -381.62704 | -381.619308 | -381.618363 | -381.659649 | 25.539 |
InChI=1S/C4H7NO2/c1-4(7)5-2-3-6/h3H,2H2,1H3,(H,5,7)
|
CC(=O)NCC=O
| 7.79194 | 1.20904 | 1.12286 | 3.6554 | 56.48 | -0.2523 | -0.0325 | 0.2198 | 1,013.9196 | 0.110928 | -361.755719 | -361.74742 | -361.746476 | -361.790178 | 26.965 |
InChI=1S/C4H6O3/c1-4(6)7-3-2-5/h2H,3H2,1H3
|
CC(=O)OCC=O
| 7.79293 | 1.27363 | 1.17628 | 2.8437 | 52.07 | -0.2651 | -0.0361 | 0.229 | 965.2519 | 0.098284 | -381.63248 | -381.624442 | -381.623498 | -381.666952 | 25.619 |
InChI=1S/C4H7NO2/c5-4(7)2-1-3-6/h3H,1-2H2,(H2,5,7)
|
NC(=O)CCC=O
| 8.43457 | 1.11787 | 1.02811 | 4.4272 | 55.88 | -0.2512 | -0.0207 | 0.2305 | 1,060.7893 | 0.111326 | -361.759779 | -361.751525 | -361.750581 | -361.793588 | 27.211 |
InChI=1S/C3H6N2O2/c4-3(7)1-5-2-6/h2H,1H2,(H2,4,7)(H,5,6)
|
NC(=O)CNC=O
| 7.72005 | 1.35061 | 1.15771 | 3.8149 | 51.93 | -0.2479 | 0.0113 | 0.2592 | 938.4028 | 0.101186 | -377.834156 | -377.826233 | -377.825289 | -377.86796 | 26.196 |
InChI=1S/C3H6N2O2/c4-2-7-1-3(5)6/h2,4H,1H2,(H2,5,6)
|
NC(=O)COC=N
| 7.3709 | 1.50977 | 1.30333 | 5.4071 | 53.37 | -0.2487 | 0.0065 | 0.2552 | 870.8659 | 0.100973 | -377.794221 | -377.786515 | -377.785571 | -377.826926 | 26.112 |
InChI=1S/C3H5NO3/c4-3(6)1-7-2-5/h2H,1H2,(H2,4,6)
|
NC(=O)COC=O
| 7.47355 | 1.52448 | 1.31547 | 6.769 | 48.68 | -0.2663 | -0.0015 | 0.2649 | 843.4793 | 0.088725 | -397.697891 | -397.690381 | -397.689437 | -397.730237 | 25.122 |
InChI=1S/C3H6N2O2/c4-3(7)5-1-2-6/h2H,1H2,(H3,4,5,7)
|
NC(=O)NCC=O
| 8.48513 | 1.20323 | 1.10987 | 4.2342 | 52.44 | -0.2504 | -0.0282 | 0.2221 | 990.0316 | 0.100843 | -377.817369 | -377.809642 | -377.808698 | -377.85006 | 26.379 |
InChI=1S/C3H5NO3/c4-3(6)7-2-1-5/h1H,2H2,(H2,4,6)
|
NC(=O)OCC=O
| 8.10414 | 1.29811 | 1.20018 | 3.9862 | 48.14 | -0.2604 | -0.0321 | 0.2283 | 923.5523 | 0.088066 | -397.697425 | -397.689752 | -397.688808 | -397.730742 | 25.275 |
InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)
|
[O-]C(=O)CNC=[NH2+]
| 8.30412 | 1.26515 | 1.13494 | 6.8847 | 55.03 | -0.2424 | 0.0031 | 0.2454 | 970.5388 | 0.101616 | -377.813815 | -377.806412 | -377.805467 | -377.845845 | 25.706 |
InChI=1S/C7H8/c1-4-5-6-7(2)3/h1,7H,2-3H3
|
CC(C)C#CC#C
| 7.7386 | 1.09758 | 0.99907 | 1.2253 | 78.98 | -0.24 | -0.0083 | 0.2318 | 1,154.0398 | 0.122618 | -271.339821 | -271.331571 | -271.330626 | -271.37208 | 29.594 |
InChI=1S/C6H7N/c1-6(2)4-3-5-7/h6H,1-2H3
|
CC(C)C#CC#N
| 7.71597 | 1.10036 | 1.00102 | 5.3498 | 71.68 | -0.2826 | -0.0356 | 0.247 | 1,125.1643 | 0.112534 | -287.440932 | -287.433077 | -287.432133 | -287.473067 | 27.251 |
InChI=1S/C6H6O/c1-3-4-5-6(2)7/h1,6-7H,2H3/t6-/m1/s1
|
CC(O)C#CC#C
| 8.33321 | 1.09348 | 1.00226 | 1.3096 | 71.29 | -0.2485 | -0.0237 | 0.2248 | 1,109.9975 | 0.098957 | -307.260972 | -307.252965 | -307.252021 | -307.293052 | 28.381 |
InChI=1S/C5H5NO/c1-5(7)3-2-4-6/h5,7H,1H3/t5-/m1/s1
|
CC(O)C#CC#N
| 8.33036 | 1.09416 | 1.00262 | 4.2762 | 64.11 | -0.2903 | -0.0509 | 0.2394 | 1,082.9616 | 0.088846 | -323.360471 | -323.352878 | -323.351934 | -323.392392 | 26.035 |
InChI=1S/C6H8O/c1-6(2)4-3-5-7/h5-6H,1-2H3
|
CC(C)C#CC=O
| 6.82142 | 1.0937 | 0.97883 | 3.8667 | 69 | -0.2626 | -0.0578 | 0.2048 | 1,162.9692 | 0.122415 | -308.505951 | -308.497379 | -308.496434 | -308.54241 | 28.339 |
InChI=1S/C5H6O2/c1-5(7)3-2-4-6/h4-5,7H,1H3/t5-/m1/s1
|
CC(O)C#CC=O
| 6.97497 | 1.09311 | 1.00852 | 3.0147 | 61.63 | -0.2706 | -0.0659 | 0.2047 | 1,107.6284 | 0.098897 | -344.426799 | -344.41858 | -344.417636 | -344.4602 | 27.125 |
InChI=1S/C7H12/c1-4-5-6-7(2)3/h1,7H,5-6H2,2-3H3
|
CC(C)CCC#C
| 6.41788 | 1.13024 | 1.01712 | 0.864 | 73.77 | -0.257 | 0.0584 | 0.3154 | 1,173.9801 | 0.169238 | -273.762889 | -273.753957 | -273.753013 | -273.796189 | 32.317 |
InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3
|
CC(C)CCC#N
| 6.4626 | 1.13351 | 1.02 | 4.2459 | 68.71 | -0.3136 | 0.0381 | 0.3517 | 1,144.5955 | 0.15912 | -289.87199 | -289.863454 | -289.86251 | -289.905076 | 30.158 |
InChI=1S/C5H10N2/c1-5(2)7-4-3-6/h5,7H,4H2,1-2H3
|
CC(C)NCC#N
| 6.56457 | 1.20513 | 1.07687 | 4.2551 | 65.88 | -0.2467 | 0.0239 | 0.2706 | 1,084.6075 | 0.147574 | -305.906809 | -305.898377 | -305.897433 | -305.939892 | 29.501 |
InChI=1S/C6H10O/c1-4-5-7-6(2)3/h1,6H,5H2,2-3H3
|
CC(C)OCC#C
| 6.57424 | 1.25235 | 1.11495 | 1.3646 | 67.44 | -0.252 | 0.0361 | 0.2881 | 1,071.282 | 0.144776 | -309.677968 | -309.669192 | -309.668248 | -309.711516 | 30.851 |
InChI=1S/C5H9NO/c1-5(2)7-4-3-6/h5H,4H2,1-2H3
|
CC(C)OCC#N
| 6.60603 | 1.25987 | 1.1183 | 4.7243 | 62.39 | -0.2789 | 0.0134 | 0.2923 | 1,042.7896 | 0.134527 | -325.784384 | -325.775982 | -325.775038 | -325.817748 | 28.771 |
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h1,6-7H,4-5H2,2H3/t6-/m1/s1
|
CC(O)CCC#C
| 6.94554 | 1.14114 | 1.03888 | 1.487 | 66.62 | -0.2539 | 0.0595 | 0.3134 | 1,119.7842 | 0.145642 | -309.690179 | -309.681525 | -309.68058 | -309.723169 | 31.127 |
InChI=1S/C5H9NO/c1-5(7)3-2-4-6/h5,7H,2-3H2,1H3/t5-/m1/s1
|
CC(O)CCC#N
| 7.00683 | 1.14697 | 1.04479 | 4.0705 | 61.71 | -0.284 | 0.0397 | 0.3237 | 1,088.6368 | 0.135535 | -325.799404 | -325.791167 | -325.790223 | -325.832138 | 28.936 |
InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3
|
CN(C)CCC#N
| 7.08814 | 1.17517 | 1.06631 | 4.1615 | 66.01 | -0.2293 | 0.0361 | 0.2654 | 1,089.5602 | 0.147662 | -305.900638 | -305.892269 | -305.891325 | -305.933679 | 28.992 |
InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
|
CC(C)CCC=O
| 6.35602 | 1.06785 | 0.97244 | 2.8513 | 69.1 | -0.2475 | -0.0181 | 0.2294 | 1,207.8775 | 0.169116 | -310.940611 | -310.931655 | -310.930711 | -310.974733 | 31.088 |
InChI=1S/C5H11NO/c1-5(2)3-6-4-7/h4-5H,3H2,1-2H3,(H,6,7)
|
CC(C)CNC=O
| 5.07605 | 1.40889 | 1.31261 | 3.6758 | 65.32 | -0.2497 | 0.0333 | 0.283 | 981.46 | 0.159125 | -327.014214 | -327.00557 | -327.004626 | -327.048002 | 30.198 |
InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3
|
CC(C)COC=O
| 6.6296 | 1.2486 | 1.12472 | 4.0394 | 62.11 | -0.2771 | 0.0095 | 0.2866 | 1,052.1515 | 0.146269 | -346.886411 | -346.877908 | -346.876964 | -346.92005 | 29.086 |
InChI=1S/C5H10O2/c1-5(2)7-4-3-6/h3,5H,4H2,1-2H3
|
CC(C)OCC=O
| 6.84496 | 1.16046 | 1.03874 | 3.0075 | 62 | -0.2546 | -0.0261 | 0.2285 | 1,116.4435 | 0.144496 | -346.859384 | -346.850546 | -346.849601 | -346.893533 | 29.819 |
InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h4-5,7H,2-3H2,1H3/t5-/m1/s1
|
CC(O)CCC=O
| 7.00894 | 1.07185 | 0.98682 | 3.3221 | 62.23 | -0.2472 | -0.0172 | 0.23 | 1,156.0424 | 0.145583 | -346.867789 | -346.859151 | -346.858207 | -346.90144 | 29.855 |
InChI=1S/C4H9NO2/c1-4(7)2-5-3-6/h3-4,7H,2H2,1H3,(H,5,6)/t4-/m1/s1
|
CC(O)CNC=O
| 6.1091 | 1.31142 | 1.13225 | 3.6492 | 58.93 | -0.2474 | 0.0347 | 0.2821 | 1,017.2473 | 0.135777 | -362.94204 | -362.933789 | -362.932845 | -362.975246 | 28.745 |
InChI=1S/C4H9NO2/c1-4(6)2-7-3-5/h3-6H,2H2,1H3/t4-/m1/s1
|
CC(O)COC=N
| 6.05897 | 1.28038 | 1.17601 | 2.254 | 59.53 | -0.2565 | 0.0222 | 0.2787 | 1,011.4441 | 0.134919 | -362.906662 | -362.898251 | -362.897307 | -362.940129 | 28.918 |
InChI=1S/C4H8O3/c1-4(6)2-7-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1
|
CC(O)COC=O
| 6.60578 | 1.40165 | 1.2301 | 5.3405 | 55.11 | -0.2709 | 0.0142 | 0.2851 | 945.3283 | 0.122847 | -382.810709 | -382.802647 | -382.801703 | -382.843261 | 27.823 |
InChI=1S/C4H8N2O/c1-4(7)6-3-5-2/h3H,1-2H3,(H,5,6,7)
|
CN=CNC(C)=O
| 8.68692 | 1.1934 | 1.06309 | 2.0056 | 64.97 | -0.247 | -0.0115 | 0.2355 | 1,089.4461 | 0.123635 | -341.878745 | -341.870435 | -341.869491 | -341.912175 | 27.814 |
InChI=1S/C3H7N3O/c1-5-2-6-3(4)7/h2H,1H3,(H3,4,5,6,7)
|
CN=CNC(N)=O
| 9.18145 | 1.20891 | 1.07625 | 2.7619 | 61 | -0.2419 | 0.008 | 0.2498 | 1,050.0042 | 0.113425 | -357.941534 | -357.933674 | -357.932729 | -357.973624 | 27.42 |
InChI=1S/C4H7NO2/c1-4(6)7-3-5-2/h3H,1-2H3
|
CN=COC(C)=O
| 8.80026 | 1.2574 | 1.11536 | 0.455 | 59.47 | -0.2618 | -0.0183 | 0.2435 | 1,036.5637 | 0.110723 | -361.750275 | -361.742143 | -361.741199 | -361.783306 | 26.801 |
InChI=1S/C3H6N2O2/c1-5-2-7-3(4)6/h2H,1H3,(H2,4,6)
|
CN=COC(N)=O
| 9.24692 | 1.27872 | 1.13133 | 1.7184 | 55.46 | -0.2585 | 0.0074 | 0.2659 | 996.0035 | 0.100338 | -377.816587 | -377.80863 | -377.807686 | -377.849065 | 26.581 |
InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)
|
NC=[NH+]CC([O-])=O
| 8.20044 | 1.2732 | 1.14203 | 7.2557 | 54.97 | -0.2409 | 0.0036 | 0.2444 | 966.6252 | 0.101581 | -377.813742 | -377.806295 | -377.805351 | -377.845832 | 25.786 |
InChI=1S/C5H11NO/c1-5(2)7-4-6-3/h4-5H,1-3H3
|
CN=COC(C)C
| 6.86865 | 1.18236 | 1.075 | 2.9358 | 69.51 | -0.2434 | 0.0303 | 0.2738 | 1,145.7729 | 0.157325 | -326.983087 | -326.974203 | -326.973259 | -327.016616 | 30.805 |
InChI=1S/C5H6O2/c1-5(7)3-2-4-6/h6H,4H2,1H3
|
CC(=O)C#CCO
| 7.79011 | 1.06645 | 0.9491 | 4.7432 | 61.49 | -0.2573 | -0.0481 | 0.2092 | 1,157.3028 | 0.098529 | -344.431301 | -344.422854 | -344.42191 | -344.465251 | 27.325 |
InChI=1S/C6H8O/c1-3-4-5-6(2)7/h3H2,1-2H3
|
CCC#CC(C)=O
| 7.25727 | 1.08525 | 0.96087 | 3.5208 | 68.51 | -0.2523 | -0.0439 | 0.2084 | 1,200.2744 | 0.12236 | -308.518276 | -308.509654 | -308.508709 | -308.552603 | 28.531 |
InChI=1S/C5H7NO/c1-2-3-4-5(6)7/h2H2,1H3,(H2,6,7)
|
CCC#CC(N)=O
| 7.67229 | 1.09743 | 0.97167 | 3.9461 | 64.39 | -0.2494 | -0.015 | 0.2344 | 1,161.1068 | 0.111834 | -324.588418 | -324.579753 | -324.578809 | -324.623838 | 28.356 |
InChI=1S/C4H5NO2/c5-4(7)2-1-3-6/h6H,3H2,(H2,5,7)
|
NC(=O)C#CCO
| 8.30661 | 1.07623 | 0.95855 | 5.3033 | 57.35 | -0.2558 | -0.0193 | 0.2366 | 1,120.1118 | 0.088062 | -360.501085 | -360.492639 | -360.491695 | -360.535345 | 27.15 |
InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)
|
[NH3+]CC#CC([O-])=O
| 8.07402 | 1.09087 | 0.97319 | 5.3628 | 56.69 | -0.263 | -0.0392 | 0.2238 | 1,111.0895 | 0.089488 | -360.501473 | -360.493727 | -360.492782 | -360.534734 | 25.671 |
InChI=1S/C6H10O/c1-6(2)4-3-5-7/h6-7H,5H2,1-2H3
|
CC(C)C#CCO
| 6.34523 | 1.04933 | 0.94243 | 1.2842 | 70.02 | -0.2409 | 0.0361 | 0.277 | 1,243.8513 | 0.145957 | -309.688611 | -309.679458 | -309.678514 | -309.724025 | 31.032 |
InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h5-7H,4H2,1H3/t5-/m1/s1
|
CC(O)C#CCO
| 6.77332 | 1.0256 | 0.94819 | 1.5467 | 62.29 | -0.2595 | 0.0272 | 0.2867 | 1,202.0457 | 0.122717 | -345.613895 | -345.605137 | -345.604193 | -345.648135 | 29.684 |
InChI=1S/C7H12/c1-4-5-6-7(2)3/h7H,4H2,1-3H3
|
CCC#CC(C)C
| 6.00945 | 1.06449 | 0.95212 | 0.088 | 77.09 | -0.2393 | 0.0609 | 0.3002 | 1,289.1717 | 0.169677 | -273.773955 | -273.764645 | -273.7637 | -273.809344 | 32.262 |
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h6-7H,3H2,1-2H3/t6-/m1/s1
|
CCC#CC(C)O
| 6.50128 | 1.03506 | 0.95869 | 1.8282 | 69.76 | -0.2487 | 0.0417 | 0.2904 | 1,252.8656 | 0.14603 | -309.69664 | -309.687536 | -309.686592 | -309.733027 | 31.088 |
InChI=1S/C5H11NO/c1-5(2)6-4-7-3/h4-5H,1-3H3
|
COC=NC(C)C
| 6.76899 | 1.13746 | 1.04786 | 2.7971 | 69.8 | -0.2473 | 0.0246 | 0.2719 | 1,172.7453 | 0.15739 | -326.978724 | -326.969665 | -326.968721 | -327.012811 | 30.839 |
InChI=1S/C4H9NO2/c1-4(5)7-3-2-6/h5-6H,2-3H2,1H3
|
CC(=N)OCCO
| 5.66482 | 1.4013 | 1.20323 | 1.2514 | 58.74 | -0.2714 | 0.0271 | 0.2984 | 986.6162 | 0.135552 | -362.917261 | -362.909041 | -362.908097 | -362.950291 | 28.474 |
InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3
|
CC(=O)CCCO
| 7.85219 | 1.03564 | 0.93603 | 3.8961 | 61.44 | -0.2439 | -0.0087 | 0.2352 | 1,207.6711 | 0.145338 | -346.873992 | -346.864937 | -346.863992 | -346.908901 | 30.163 |
InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)
|
CC(=O)NCCO
| 5.72993 | 1.35817 | 1.16425 | 3.6552 | 58.98 | -0.2385 | 0.0398 | 0.2783 | 1,008.3742 | 0.13552 | -362.945811 | -362.937134 | -362.93619 | -362.980361 | 29.109 |
InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3
|
CC(=O)OCCO
| 5.88314 | 1.40183 | 1.20609 | 1.8227 | 54.39 | -0.273 | 0.0099 | 0.2829 | 969.3956 | 0.123101 | -382.824468 | -382.816163 | -382.815219 | -382.858285 | 27.705 |
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
|
CCCCC(C)=O
| 7.52764 | 1.03267 | 0.93409 | 2.5767 | 68.54 | -0.2413 | -0.0069 | 0.2344 | 1,271.3575 | 0.168818 | -310.954514 | -310.945247 | -310.944303 | -310.989533 | 31.44 |
InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)
|
CCCCC(N)=O
| 7.61584 | 1.04954 | 0.95462 | 3.43 | 64.98 | -0.2427 | 0.0361 | 0.2788 | 1,222.1374 | 0.158721 | -327.025329 | -327.01624 | -327.015295 | -327.060099 | 31.054 |
InChI=1S/C5H11NO/c1-3-4-6-5(2)7/h3-4H2,1-2H3,(H,6,7)
|
CCCNC(C)=O
| 6.85074 | 1.16697 | 1.08656 | 3.4726 | 65.86 | -0.2396 | 0.0386 | 0.2781 | 1,137.2336 | 0.158619 | -327.023352 | -327.014207 | -327.013263 | -327.059074 | 30.683 |
InChI=1S/C4H10N2O/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)
|
CCCNC(N)=O
| 7.59727 | 1.13243 | 1.03762 | 3.6036 | 62.09 | -0.2422 | 0.0606 | 0.3028 | 1,138.7938 | 0.148453 | -343.084333 | -343.075705 | -343.074761 | -343.118303 | 30.128 |
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
|
CCCOC(C)=O
| 7.77081 | 1.15858 | 1.03409 | 2.0071 | 61.83 | -0.265 | 0.02 | 0.285 | 1,145.5681 | 0.146096 | -346.903261 | -346.894413 | -346.893469 | -346.937865 | 29.339 |
InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)
|
CCCOC(N)=O
| 8.17317 | 1.17164 | 1.04506 | 2.462 | 57.94 | -0.264 | 0.0595 | 0.3235 | 1,106.8366 | 0.135959 | -362.967171 | -362.95874 | -362.957795 | -363.000762 | 28.9 |
InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
|
CC[NH2+]CC([O-])=O
| 6.15033 | 1.33409 | 1.23569 | 5.3151 | 57.48 | -0.248 | 0.0213 | 0.2693 | 983.9296 | 0.136774 | -362.945907 | -362.938068 | -362.937124 | -362.978657 | 27.354 |
InChI=1S/C5H10O2/c1-3-7-4-5(2)6/h3-4H2,1-2H3
|
CCOCC(C)=O
| 7.6951 | 1.16141 | 1.0356 | 3.4626 | 62.56 | -0.2438 | -0.0092 | 0.2346 | 1,145.1515 | 0.144657 | -346.865957 | -346.856961 | -346.856017 | -346.900596 | 29.766 |
InChI=1S/C4H9NO2/c1-2-7-3-4(5)6/h2-3H2,1H3,(H2,5,6)
|
CCOCC(N)=O
| 7.81861 | 1.18276 | 1.05662 | 4.1238 | 58.9 | -0.2453 | 0.0284 | 0.2737 | 1,099.2691 | 0.134589 | -362.935404 | -362.926652 | -362.925708 | -362.969766 | 29.358 |
InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
|
C[NH2+]CCC([O-])=O
| 6.16631 | 1.45706 | 1.25058 | 6.1962 | 57.97 | -0.2479 | 0.0284 | 0.2763 | 945.5531 | 0.137311 | -362.946707 | -362.939101 | -362.938157 | -362.978786 | 26.832 |
InChI=1S/C5H10O2/c1-5(6)3-4-7-2/h3-4H2,1-2H3
|
COCCC(C)=O
| 8.05978 | 1.09653 | 0.98888 | 1.5782 | 61.93 | -0.2465 | -0.0117 | 0.2348 | 1,175.3083 | 0.145053 | -346.867207 | -346.858197 | -346.857253 | -346.901901 | 29.661 |
InChI=1S/C4H9NO2/c1-7-3-2-4(5)6/h2-3H2,1H3,(H2,5,6)
|
COCCC(N)=O
| 8.35565 | 1.1159 | 1.00354 | 2.5104 | 58.21 | -0.2476 | 0.0319 | 0.2795 | 1,129.7357 | 0.134737 | -362.938449 | -362.92947 | -362.928526 | -362.973821 | 29.405 |
InChI=1S/C4H9NO2/c5-4(7)2-1-3-6/h6H,1-3H2,(H2,5,7)
|
NC(=O)CCCO
| 7.94292 | 1.05193 | 0.95777 | 4.6 | 57.85 | -0.2448 | 0.0347 | 0.2796 | 1,158.8734 | 0.135165 | -362.944759 | -362.935797 | -362.934853 | -362.979581 | 29.83 |
InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7)
|
NC(=O)NCCO
| 6.33957 | 1.33199 | 1.1392 | 4.0322 | 54.97 | -0.2398 | 0.0615 | 0.3013 | 993.3409 | 0.125275 | -379.006904 | -378.998708 | -378.997764 | -379.04013 | 28.576 |
InChI=1S/C3H7NO3/c4-3(6)7-2-1-5/h5H,1-2H2,(H2,4,6)
|
NC(=O)OCCO
| 6.16306 | 1.41514 | 1.23322 | 2.9228 | 50.55 | -0.271 | 0.0498 | 0.3209 | 931.339 | 0.11291 | -398.888473 | -398.880552 | -398.879608 | -398.921543 | 27.28 |
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
|
[NH3+]CCCC([O-])=O
| 4.78268 | 1.74591 | 1.36145 | 6.8096 | 57.27 | -0.2369 | 0.0368 | 0.2737 | 872.2097 | 0.137916 | -362.952198 | -362.944708 | -362.943764 | -362.984179 | 26.844 |
InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
|
CC(C)CCCO
| 6.28879 | 0.99301 | 0.90285 | 1.299 | 71.46 | -0.2615 | 0.0807 | 0.3422 | 1,317.5841 | 0.193012 | -312.126356 | -312.116803 | -312.115859 | -312.160781 | 33.643 |
InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3
|
CC(C)OCCO
| 5.06464 | 1.37057 | 1.14452 | 2.3094 | 64.84 | -0.2571 | 0.0766 | 0.3337 | 1,066.9097 | 0.169552 | -348.051405 | -348.042453 | -348.041508 | -348.085275 | 31.621 |
InChI=1S/C5H12O2/c1-5(7)3-2-4-6/h5-7H,2-4H2,1H3/t5-/m1/s1
|
CC(O)CCCO
| 6.89189 | 1.00495 | 0.92217 | 1.7364 | 64.63 | -0.2581 | 0.0724 | 0.3304 | 1,259.7952 | 0.169494 | -348.052763 | -348.043488 | -348.042544 | -348.086794 | 32.445 |
InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3
|
CCCCC(C)C
| 6.08497 | 0.99017 | 0.90107 | 0.0577 | 78.7 | -0.2997 | 0.0862 | 0.3858 | 1,383.4554 | 0.216412 | -276.206257 | -276.196497 | -276.195553 | -276.240836 | 34.915 |
InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m1/s1
|
CCCCC(C)O
| 6.54138 | 1.00069 | 0.91782 | 1.4237 | 71.61 | -0.261 | 0.0739 | 0.3349 | 1,326.5598 | 0.192944 | -312.133063 | -312.123614 | -312.12267 | -312.167188 | 33.692 |
InChI=1S/C6H14O/c1-4-5-7-6(2)3/h6H,4-5H2,1-3H3
|
CCCOC(C)C
| 6.28174 | 1.09275 | 0.98845 | 0.9066 | 72.3 | -0.2456 | 0.088 | 0.3336 | 1,264.1147 | 0.192289 | -312.128001 | -312.118424 | -312.11748 | -312.162713 | 33.453 |
InChI=1S/C6H14O/c1-4-7-5-6(2)3/h6H,4-5H2,1-3H3
|
CCOCC(C)C
| 6.23606 | 1.12984 | 1.01529 | 0.8536 | 72.37 | -0.2489 | 0.088 | 0.337 | 1,232.7486 | 0.192456 | -312.126544 | -312.117027 | -312.116082 | -312.160843 | 33.273 |
InChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
|
CCOCC(C)O
| 5.02395 | 1.27143 | 1.24031 | 2.2405 | 64.82 | -0.2572 | 0.0792 | 0.3364 | 1,070.8534 | 0.169559 | -348.053064 | -348.044051 | -348.043107 | -348.086845 | 31.636 |
InChI=1S/C6H14O/c1-6(2)4-5-7-3/h6H,4-5H2,1-3H3
|
COCCC(C)C
| 6.41007 | 1.04951 | 0.95047 | 1.0262 | 72.19 | -0.2495 | 0.0835 | 0.333 | 1,286.4754 | 0.19265 | -312.119017 | -312.109494 | -312.10855 | -312.153443 | 33.135 |
InChI=1S/C5H12O2/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3/t5-/m1/s1
|
COCCC(C)O
| 6.92163 | 1.06106 | 0.96842 | 0.4474 | 65.05 | -0.2482 | 0.0717 | 0.3199 | 1,230.4102 | 0.169192 | -348.045948 | -348.036728 | -348.035784 | -348.079973 | 31.914 |
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