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/C6H6O/c1-3-5-6(7)4-2/h1-2,6-7H,5H2/t6-/m1/s1 | OC(CC#C)C#C | 7.24749 | 1.43396 | 1.24801 | 1.5976 | 61.8 | -0.2606 | 0.0238 | 0.2843 | 904.3445 | 0.09829 | -307.239887 | -307.231905 | -307.230961 | -307.271909 | 28.479 |
InChI=1S/C5H5NO/c1-2-3-5(7)4-6/h1,5,7H,3H2/t5-/m0/s1 | OC(CC#C)C#N | 7.27191 | 1.44333 | 1.25556 | 2.8469 | 56.6 | -0.2811 | 0.0024 | 0.2835 | 879.0547 | 0.087935 | -323.345161 | -323.337545 | -323.336601 | -323.376993 | 26.433 |
InChI=1S/C5H5NO/c1-2-5(7)3-4-6/h1,5,7H,3H2/t5-/m1/s1 | OC(CC#N)C#C | 7.32079 | 1.44499 | 1.25677 | 4.8335 | 56.7 | -0.2889 | 0.006 | 0.2949 | 877.2135 | 0.088049 | -323.347275 | -323.339673 | -323.338729 | -323.379109 | 26.357 |
InChI=1S/C4H4N2O/c5-2-1-4(7)3-6/h4,7H,1H2/t4-/m0/s1 | OC(CC#N)C#N | 7.32477 | 1.45405 | 1.2636 | 1.4164 | 51.65 | -0.3262 | -0.0167 | 0.3095 | 852.7824 | 0.077649 | -339.450173 | -339.442938 | -339.441994 | -339.481796 | 24.36 |
InChI=1S/C6H8O/c1-3-4-6(2)5-7/h1,5-6H,4H2,2H3/t6-/m0/s1 | CC(CC#C)C=O | 6.14001 | 1.3783 | 1.21574 | 2.2671 | 63.74 | -0.252 | -0.0277 | 0.2243 | 952.1718 | 0.121788 | -308.497008 | -308.488744 | -308.4878 | -308.530026 | 28.608 |
InChI=1S/C5H7NO/c1-5(4-7)2-3-6/h4-5H,2H2,1H3/t5-/m0/s1 | CC(CC#N)C=O | 5.30345 | 1.57365 | 1.28305 | 3.0734 | 58.21 | -0.2731 | -0.0423 | 0.2308 | 884.2781 | 0.111624 | -324.607903 | -324.600119 | -324.599175 | -324.640346 | 26.382 |
InChI=1S/C5H7NO/c1-3-4-6(2)5-7/h1,5H,4H2,2H3 | CN(CC#C)C=O | 5.85547 | 1.50153 | 1.39011 | 3.4414 | 60.97 | -0.2516 | 0.0187 | 0.2703 | 873.245 | 0.111681 | -324.560961 | -324.553079 | -324.552135 | -324.593385 | 27.075 |
InChI=1S/C4H6N2O/c1-6(4-7)3-2-5/h4H,3H2,1H3 | CN(CC#N)C=O | 5.91579 | 1.51412 | 1.39501 | 3.2465 | 56.22 | -0.2711 | -0.0013 | 0.2699 | 848.3537 | 0.101257 | -340.665904 | -340.658365 | -340.65742 | -340.698145 | 25.109 |
InChI=1S/C5H6O2/c1-2-3-5(7)4-6/h1,4-5,7H,3H2/t5-/m0/s1 | OC(CC#C)C=O | 5.05361 | 1.6726 | 1.3306 | 1.8451 | 55.96 | -0.2675 | -0.0428 | 0.2247 | 851.8114 | 0.098926 | -344.426062 | -344.418527 | -344.417582 | -344.457887 | 26.591 |
InChI=1S/C4H5NO2/c5-2-1-4(7)3-6/h3-4,7H,1H2/t4-/m0/s1 | OC(CC#N)C=O | 8.22326 | 1.39293 | 1.24948 | 4.1242 | 51.87 | -0.2981 | -0.0634 | 0.2347 | 873.592 | 0.088306 | -360.529992 | -360.522703 | -360.521759 | -360.561849 | 24.692 |
InChI=1S/C6H8O/c1-3-6(2)4-5-7/h1,5-6H,4H2,2H3/t6-/m1/s1 | CC(CC=O)C#C | 6.23412 | 1.3572 | 1.18722 | 2.1768 | 63.84 | -0.2529 | -0.0289 | 0.224 | 965.4502 | 0.121699 | -308.496384 | -308.488145 | -308.4872 | -308.529306 | 28.587 |
InChI=1S/C5H7NO/c1-5(4-6)2-3-7/h3,5H,2H2,1H3/t5-/m0/s1 | CC(CC=O)C#N | 6.26198 | 1.36444 | 1.19241 | 2.3599 | 58.72 | -0.2714 | -0.0443 | 0.2271 | 940.0741 | 0.111437 | -324.603558 | -324.595663 | -324.594719 | -324.636362 | 26.519 |
InChI=1S/C5H7NO/c1-3-5(2)6-4-7/h1,4-5H,2H3,(H,6,7)/t5-/m1/s1 | CC(NC=O)C#C | 5.12611 | 1.62042 | 1.38625 | 3.32 | 61.02 | -0.2533 | 0.0207 | 0.274 | 866.1768 | 0.111518 | -324.569051 | -324.561042 | -324.560098 | -324.60211 | 27.757 |
InChI=1S/C4H6N2O/c1-4(2-5)6-3-7/h3-4H,1H3,(H,6,7)/t4-/m1/s1 | CC(NC=O)C#N | 4.59496 | 1.69524 | 1.42772 | 3.6016 | 56.08 | -0.2751 | 0.001 | 0.2762 | 836.805 | 0.101215 | -340.674935 | -340.667314 | -340.66637 | -340.707538 | 25.702 |
InChI=1S/C5H7NO/c1-3-5(2)7-4-6/h1,4-6H,2H3/t5-/m1/s1 | CC(OC=N)C#C | 4.10392 | 1.84506 | 1.34009 | 3.2872 | 61.8 | -0.2661 | 0.0166 | 0.2826 | 877.7344 | 0.110882 | -324.53683 | -324.528812 | -324.527868 | -324.569522 | 27.634 |
InChI=1S/C4H6N2O/c1-4(2-5)7-3-6/h3-4,6H,1H3/t4-/m1/s1 | CC(OC=N)C#N | 4.21935 | 1.83705 | 1.3474 | 3.401 | 56.98 | -0.2856 | -0.0024 | 0.2832 | 856.4029 | 0.100392 | -340.64124 | -340.633541 | -340.632597 | -340.673819 | 25.702 |
InChI=1S/C5H6O2/c1-3-5(2)7-4-6/h1,4-5H,2H3/t5-/m1/s1 | CC(OC=O)C#C | 4.20358 | 1.79572 | 1.32715 | 3.9195 | 57.19 | -0.2778 | -0.0018 | 0.276 | 865.6651 | 0.098627 | -344.439723 | -344.431893 | -344.430949 | -344.472302 | 26.632 |
InChI=1S/C4H5NO2/c1-4(2-5)7-3-6/h3-4H,1H3/t4-/m1/s1 | CC(OC=O)C#N | 4.43147 | 1.73713 | 1.31906 | 4.1997 | 52.59 | -0.3 | -0.0218 | 0.2782 | 852.8656 | 0.088119 | -360.542928 | -360.535412 | -360.534468 | -360.575597 | 24.694 |
InChI=1S/C5H6O2/c1-2-5(7)3-4-6/h1,4-5,7H,3H2/t5-/m1/s1 | OC(CC=O)C#C | 6.20149 | 1.37611 | 1.17249 | 3.1219 | 56.73 | -0.2501 | -0.0291 | 0.221 | 939.2042 | 0.098184 | -344.417597 | -344.4096 | -344.408656 | -344.450338 | 27.355 |
InChI=1S/C4H5NO2/c5-3-4(7)1-2-6/h2,4,7H,1H2/t4-/m0/s1 | OC(CC=O)C#N | 6.83202 | 1.37856 | 1.2231 | 1.3957 | 51.86 | -0.2734 | -0.0442 | 0.2293 | 895.0568 | 0.087782 | -360.52294 | -360.515346 | -360.514402 | -360.555317 | 25.28 |
InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h3-5H,2H2,1H3/t5-/m0/s1 | CC(CC=O)C=O | 5.84332 | 1.34764 | 1.17766 | 0.5858 | 59.36 | -0.2545 | -0.0412 | 0.2133 | 963.3698 | 0.121569 | -345.674176 | -345.665811 | -345.664867 | -345.70828 | 27.478 |
InChI=1S/C4H7NO2/c1-4(2-6)5-3-7/h2-4H,1H3,(H,5,7)/t4-/m1/s1 | CC(NC=O)C=O | 5.21291 | 1.54267 | 1.36611 | 2.863 | 56.21 | -0.255 | -0.0361 | 0.219 | 873.0684 | 0.11152 | -361.749428 | -361.741505 | -361.74056 | -361.782464 | 26.513 |
InChI=1S/C4H7NO2/c1-4(2-6)7-3-5/h2-5H,1H3/t4-/m1/s1 | CC(OC=N)C=O | 6.80451 | 1.37144 | 1.19942 | 3.0597 | 57.05 | -0.2654 | -0.0409 | 0.2245 | 945.7892 | 0.110468 | -361.716824 | -361.708768 | -361.707823 | -361.750142 | 26.639 |
InChI=1S/C4H6O3/c1-4(2-5)7-3-6/h2-4H,1H3/t4-/m1/s1 | CC(OC=O)C=O | 6.56078 | 1.38159 | 1.19923 | 2.3722 | 52.52 | -0.2745 | -0.0483 | 0.2262 | 924.2222 | 0.098321 | -381.619786 | -381.611962 | -381.611018 | -381.652734 | 25.598 |
InChI=1S/C4H7NO2/c1-5(4-7)2-3-6/h3-4H,2H2,1H3 | CN(CC=O)C=O | 6.84248 | 1.35075 | 1.22109 | 1.2395 | 56.52 | -0.2525 | -0.0456 | 0.2069 | 929.0995 | 0.111234 | -361.739999 | -361.732075 | -361.731131 | -361.772962 | 26.121 |
InChI=1S/C4H6O3/c5-2-1-4(7)3-6/h2-4,7H,1H2/t4-/m0/s1 | OC(CC=O)C=O | 7.64386 | 1.31224 | 1.17848 | 1.7229 | 52.54 | -0.2569 | -0.0521 | 0.2048 | 928.2898 | 0.0986 | -381.602419 | -381.594748 | -381.593803 | -381.635231 | 25.572 |
InChI=1S/C4H8N2O/c1-4(5-2)6-3-7/h3H,1-2H3,(H,5,6,7) | CN=C(C)NC=O | 7.13815 | 1.51205 | 1.26707 | 1.7589 | 64.29 | -0.2468 | -0.0119 | 0.2349 | 918.5395 | 0.123886 | -341.869641 | -341.861452 | -341.860508 | -341.902708 | 27.579 |
InChI=1S/C4H7NO2/c1-4(5-2)7-3-6/h3H,1-2H3 | CN=C(C)OC=O | 5.32943 | 1.59416 | 1.25372 | 4.3756 | 58.19 | -0.2587 | -0.0171 | 0.2416 | 919.9046 | 0.110524 | -361.742598 | -361.734326 | -361.733382 | -361.775876 | 27.02 |
InChI=1S/C3H7N3O/c1-5-3(4)6-2-7/h2H,1H3,(H3,4,5,6,7) | CN=C(N)NC=O | 7.79216 | 1.57252 | 1.32188 | 0.6445 | 59.34 | -0.2264 | -0.0086 | 0.2178 | 871.8481 | 0.113649 | -357.934562 | -357.926897 | -357.925953 | -357.966316 | 26.863 |
InChI=1S/C4H8N2O/c1-5-3-6(2)4-7/h3-4H,1-2H3 | CN=CN(C)C=O | 7.82841 | 1.34948 | 1.16775 | 2.6154 | 65.22 | -0.2485 | -0.0124 | 0.236 | 986.4866 | 0.124114 | -341.865386 | -341.857379 | -341.856435 | -341.897658 | 27.096 |
InChI=1S/C5H6O2/c1-2-3-5(7)4-6/h6H,4H2,1H3 | CC#CC(=O)CO | 7.85448 | 1.16098 | 1.02438 | 4.7561 | 61.12 | -0.2543 | -0.0448 | 0.2095 | 1,092.054 | 0.098324 | -344.433499 | -344.424896 | -344.423952 | -344.469488 | 27.439 |
InChI=1S/C6H8O/c1-3-5-6(7)4-2/h4H2,1-2H3 | CCC(=O)C#CC | 7.74358 | 1.14878 | 1.01918 | 3.4237 | 68.17 | -0.2525 | -0.0431 | 0.2094 | 1,147.9697 | 0.121957 | -308.519863 | -308.511019 | -308.510074 | -308.55588 | 28.716 |
InChI=1S/C5H7NO/c1-3-4-5(7)6-2/h1-2H3,(H,6,7) | CNC(=O)C#CC | 7.91069 | 1.19122 | 1.04896 | 3.9779 | 65.82 | -0.2485 | -0.0131 | 0.2354 | 1,103.556 | 0.111591 | -324.584824 | -324.576046 | -324.575102 | -324.620157 | 28.038 |
InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1-2H3 | COC(=O)C#CC | 8.61868 | 1.21327 | 1.07791 | 2.2415 | 61.53 | -0.2644 | -0.0302 | 0.2341 | 1,066.4659 | 0.099338 | -344.459234 | -344.450882 | -344.449937 | -344.49433 | 26.489 |
InChI=1S/C6H8O/c1-3-5-6(7)4-2/h1H,4-5H2,2H3 | CCC(=O)CC#C | 8.67621 | 1.30447 | 1.15914 | 2.7209 | 63.33 | -0.2479 | -0.0146 | 0.2334 | 1,004.0902 | 0.121391 | -308.50722 | -308.498741 | -308.497797 | -308.541286 | 28.912 |
InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2-3H2,1H3 | CCC(=O)CC#N | 8.78603 | 1.31135 | 1.16546 | 5.6727 | 58.49 | -0.2718 | -0.0345 | 0.2373 | 976.7854 | 0.111155 | -324.614082 | -324.60597 | -324.605025 | -324.648331 | 26.819 |
InChI=1S/C5H7NO/c1-3-4-5(7)6-2/h1H,4H2,2H3,(H,6,7) | CNC(=O)CC#C | 4.60665 | 1.81412 | 1.32293 | 3.1768 | 60.6 | -0.2452 | 0.032 | 0.2772 | 872.5536 | 0.111633 | -324.578146 | -324.570004 | -324.569059 | -324.611188 | 27.842 |
InChI=1S/C4H6N2O/c1-6-4(7)2-3-5/h2H2,1H3,(H,6,7) | CNC(=O)CC#N | 4.63736 | 1.83987 | 1.33924 | 1.1437 | 55.82 | -0.2683 | 0.0125 | 0.2807 | 844.3381 | 0.101276 | -340.684749 | -340.676921 | -340.675977 | -340.717783 | 25.845 |
InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1H,4H2,2H3 | COC(=O)CC#C | 9.37456 | 1.39573 | 1.23338 | 2.0283 | 56.09 | -0.2674 | 0.0102 | 0.2776 | 921.1028 | 0.098887 | -344.450127 | -344.442124 | -344.44118 | -344.483374 | 26.66 |
InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3 | COC(=O)CC#N | 9.46544 | 1.40475 | 1.24209 | 5.3249 | 51.37 | -0.297 | -0.0094 | 0.2877 | 893.6806 | 0.088598 | -360.556344 | -360.548709 | -360.547764 | -360.589378 | 24.617 |
InChI=1S/C5H6O2/c1-2-3-5(7)4-6/h1,6H,3-4H2 | OCC(=O)CC#C | 8.90421 | 1.31044 | 1.16982 | 4.03 | 56.49 | -0.2491 | -0.0164 | 0.2327 | 951.6106 | 0.097813 | -344.419977 | -344.411819 | -344.410875 | -344.45308 | 27.616 |
InChI=1S/C4H5NO2/c5-2-1-4(7)3-6/h6H,1,3H2 | OCC(=O)CC#N | 9.01403 | 1.31732 | 1.17643 | 6.6869 | 51.75 | -0.2738 | -0.0366 | 0.2372 | 924.4802 | 0.087505 | -360.526364 | -360.518564 | -360.51762 | -360.559368 | 25.548 |
InChI=1S/C4H8N2O/c1-2-4(5)6-3-7/h3H,2H2,1H3,(H2,5,6,7) | CCC(=N)NC=O | 7.65509 | 1.45124 | 1.23851 | 4.5508 | 59.79 | -0.2511 | -0.0189 | 0.2322 | 938.2088 | 0.125042 | -341.875439 | -341.867667 | -341.866722 | -341.907737 | 26.874 |
InChI=1S/C5H8O2/c1-2-5(7)3-4-6/h4H,2-3H2,1H3 | CCC(=O)CC=O | 6.35729 | 1.28907 | 1.1888 | 2.6304 | 59.13 | -0.2494 | -0.0377 | 0.2117 | 1,001.3994 | 0.121749 | -345.687338 | -345.679064 | -345.67812 | -345.721263 | 27.528 |
InChI=1S/C4H8N2O/c1-2-4(7)6-3-5/h3H,2H2,1H3,(H2,5,6,7) | CCC(=O)NC=N | 8.9112 | 1.27351 | 1.12974 | 1.6873 | 62 | -0.2577 | -0.0145 | 0.2432 | 1,021.885 | 0.124828 | -341.882531 | -341.874536 | -341.873592 | -341.915713 | 27.187 |
InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h3H,2H2,1H3,(H,5,6,7) | CCC(=O)NC=O | 7.94852 | 1.43693 | 1.23542 | 5.5391 | 56.25 | -0.2499 | -0.0281 | 0.2218 | 931.5737 | 0.111916 | -361.769162 | -361.761227 | -361.760283 | -361.8022 | 26.378 |
InChI=1S/C4H7NO2/c1-2-4(6)7-3-5/h3,5H,2H2,1H3 | CCC(=O)OC=N | 9.03483 | 1.33173 | 1.17738 | 1.0736 | 57.05 | -0.2756 | -0.0216 | 0.2539 | 977.6157 | 0.111738 | -361.754136 | -361.746252 | -361.745308 | -361.787064 | 26.215 |
InChI=1S/C4H7NO2/c1-5-4(7)2-3-6/h3H,2H2,1H3,(H,5,7) | CNC(=O)CC=O | 6.67183 | 1.33195 | 1.2174 | 3.7723 | 56.27 | -0.2481 | -0.0266 | 0.2215 | 961.1479 | 0.111551 | -361.754326 | -361.746142 | -361.745197 | -361.788061 | 26.774 |
InChI=1S/C3H7N3O/c1-5-3(7)6-2-4/h2H,1H3,(H3,4,5,6,7) | CNC(=O)NC=N | 4.45742 | 2.07142 | 1.42693 | 3.1627 | 57.59 | -0.243 | -0.0007 | 0.2423 | 817.129 | 0.114527 | -357.944802 | -357.937131 | -357.936187 | -357.977356 | 26.071 |
InChI=1S/C3H6N2O2/c1-4-3(7)5-2-6/h2H,1H3,(H2,4,5,6,7) | CNC(=O)NC=O | 8.178 | 1.49631 | 1.28869 | 6.333 | 53.67 | -0.2511 | -0.0073 | 0.2438 | 884.9329 | 0.101046 | -377.82658 | -377.818602 | -377.817658 | -377.859713 | 26.01 |
InChI=1S/C3H6N2O2/c1-5-3(6)7-2-4/h2,4H,1H3,(H,5,6) | CNC(=O)OC=N | 9.32708 | 1.38782 | 1.21736 | 2.2159 | 54.6 | -0.268 | 0.0052 | 0.2731 | 932.7949 | 0.101303 | -377.815601 | -377.807799 | -377.806855 | -377.848312 | 25.52 |
InChI=1S/C3H6N2O2/c1-7-3(4)5-2-6/h2H,1H3,(H2,4,5,6) | COC(=N)NC=O | 4.77663 | 2.05398 | 1.44944 | 2.7669 | 54.27 | -0.2591 | -0.0098 | 0.2493 | 794.657 | 0.101327 | -377.797879 | -377.79033 | -377.789386 | -377.830464 | 25.276 |
InChI=1S/C4H6O3/c1-7-4(6)2-3-5/h3H,2H2,1H3 | COC(=O)CC=O | 7.58711 | 1.33223 | 1.21832 | 2.9146 | 51.96 | -0.2593 | -0.0321 | 0.2272 | 939.3653 | 0.099054 | -381.630205 | -381.622324 | -381.621379 | -381.663568 | 25.402 |
InChI=1S/C3H6N2O2/c1-7-3(6)5-2-4/h2H,1H3,(H2,4,5,6) | COC(=O)NC=N | 8.38323 | 1.54988 | 1.31891 | 3.9863 | 54.05 | -0.2548 | -0.0008 | 0.254 | 869.7872 | 0.101505 | -377.80758 | -377.799863 | -377.798919 | -377.840129 | 25.32 |
InChI=1S/C3H5NO3/c1-7-3(6)4-2-5/h2H,1H3,(H,4,5,6) | COC(=O)NC=O | 8.49953 | 1.55421 | 1.32492 | 4.8191 | 49.43 | -0.2648 | -0.019 | 0.2458 | 847.1845 | 0.089124 | -397.707881 | -397.700373 | -397.699429 | -397.740254 | 24.238 |
InChI=1S/C3H6N2O2/c4-1-3(7)5-2-6/h2H,1,4H2,(H,5,6,7) | NCC(=O)NC=O | 8.09329 | 1.43488 | 1.2358 | 4.4142 | 52.59 | -0.246 | -0.0325 | 0.2135 | 903.9591 | 0.101317 | -377.811306 | -377.803457 | -377.802513 | -377.844248 | 25.834 |
InChI=1S/C3H6N2O2/c4-1-3(6)7-2-5/h2,5H,1,4H2 | NCC(=O)OC=N | 9.14031 | 1.33098 | 1.1772 | 1.2698 | 53.28 | -0.2567 | -0.0254 | 0.2313 | 950.092 | 0.101077 | -377.795528 | -377.78772 | -377.786776 | -377.828332 | 25.722 |
InChI=1S/C3H6N2O2/c4-3(1-6)5-2-7/h2,6H,1H2,(H2,4,5,7) | OCC(=N)NC=O | 7.92611 | 1.49137 | 1.2651 | 4.268 | 52.88 | -0.2676 | -0.034 | 0.2336 | 871.8632 | 0.101727 | -377.799358 | -377.792122 | -377.791178 | -377.830934 | 25.093 |
InChI=1S/C4H6O3/c5-2-1-4(7)3-6/h2,6H,1,3H2 | OCC(=O)CC=O | 6.35201 | 1.31368 | 1.20178 | 3.4324 | 52.38 | -0.2521 | -0.0406 | 0.2114 | 944.5711 | 0.098102 | -381.600777 | -381.59277 | -381.591825 | -381.634359 | 26.249 |
InChI=1S/C3H6N2O2/c4-2-5-3(7)1-6/h2,6H,1H2,(H2,4,5,7) | OCC(=O)NC=N | 8.1931 | 1.44003 | 1.23426 | 6.3213 | 54.16 | -0.2411 | -0.0115 | 0.2296 | 904.6652 | 0.100495 | -377.78067 | -377.772672 | -377.771728 | -377.814079 | 26.269 |
InChI=1S/C3H5NO3/c5-1-3(7)4-2-6/h2,5H,1H2,(H,4,6,7) | OCC(=O)NC=O | 8.30634 | 1.44292 | 1.23893 | 6.8724 | 49.53 | -0.2525 | -0.0299 | 0.2225 | 881.9452 | 0.088083 | -397.680771 | -397.673011 | -397.672066 | -397.713681 | 25.203 |
InChI=1S/C3H5NO3/c4-2-7-3(6)1-5/h2,4-5H,1H2 | OCC(=O)OC=N | 9.26855 | 1.34536 | 1.18348 | 1.4382 | 50.12 | -0.2785 | -0.0235 | 0.255 | 924.4359 | 0.088035 | -397.667072 | -397.659391 | -397.658446 | -397.699608 | 25.013 |
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h6-7H,5H2,1-2H3/t6-/m1/s1 | CC#CC(C)CO | 6.07246 | 1.15686 | 1.01556 | 1.4622 | 69.17 | -0.2426 | 0.0614 | 0.304 | 1,159.9415 | 0.145766 | -309.695742 | -309.6864 | -309.685456 | -309.731225 | 31.269 |
InChI=1S/C5H8O2/c1-2-3-5(7)4-6/h5-7H,4H2,1H3/t5-/m1/s1 | CC#CC(O)CO | 6.83111 | 1.1566 | 1.03219 | 3.0776 | 62.31 | -0.2511 | 0.0275 | 0.2787 | 1,112.4838 | 0.122947 | -345.621773 | -345.613117 | -345.612173 | -345.655858 | 29.344 |
InChI=1S/C7H12/c1-4-6-7(3)5-2/h7H,5H2,1-3H3/t7-/m1/s1 | CCC(C)C#CC | 5.72019 | 1.15024 | 1.00546 | 0.1229 | 76.63 | -0.2394 | 0.0641 | 0.3035 | 1,220.8476 | 0.169246 | -273.773506 | -273.763974 | -273.76303 | -273.809041 | 32.502 |
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h6-7H,4H2,1-2H3/t6-/m1/s1 | CCC(O)C#CC | 6.36162 | 1.14931 | 1.01969 | 1.8851 | 69.52 | -0.2481 | 0.0411 | 0.2892 | 1,175.7881 | 0.145641 | -309.697879 | -309.688604 | -309.68766 | -309.733049 | 31.297 |
InChI=1S/C6H10O/c1-4-5-6(2)7-3/h6H,1-3H3/t6-/m0/s1 | COC(C)C#CC | 5.84912 | 1.21803 | 1.05548 | 0.9536 | 70.15 | -0.2413 | 0.0476 | 0.2889 | 1,146.8825 | 0.145042 | -309.684571 | -309.675226 | -309.674282 | -309.72018 | 30.902 |
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h1,6-7H,4-5H2,2H3/t6-/m1/s1 | CC(CO)CC#C | 6.68658 | 1.27117 | 1.15043 | 1.7586 | 66.12 | -0.259 | 0.0538 | 0.3128 | 1,022.2116 | 0.145683 | -309.684327 | -309.675583 | -309.674639 | -309.717268 | 31.13 |
InChI=1S/C5H9NO/c1-5(4-7)2-3-6/h5,7H,2,4H2,1H3/t5-/m1/s1 | CC(CO)CC#N | 6.755 | 1.28013 | 1.15632 | 4.9239 | 61.15 | -0.2819 | 0.0339 | 0.3158 | 993.6555 | 0.135494 | -325.793166 | -325.784794 | -325.78385 | -325.825959 | 28.99 |
InChI=1S/C7H12/c1-4-6-7(3)5-2/h1,7H,5-6H2,2-3H3/t7-/m1/s1 | CCC(C)CC#C | 6.41145 | 1.25296 | 1.13614 | 0.744 | 73.38 | -0.2584 | 0.0553 | 0.3136 | 1,082.5284 | 0.169257 | -273.763068 | -273.754165 | -273.753221 | -273.796122 | 32.331 |
InChI=1S/C6H11N/c1-3-6(2)4-5-7/h6H,3-4H2,1-2H3/t6-/m1/s1 | CCC(C)CC#N | 6.47102 | 1.26155 | 1.14167 | 4.0941 | 68.29 | -0.3142 | 0.0351 | 0.3493 | 1,053.8927 | 0.159135 | -289.872246 | -289.863729 | -289.862785 | -289.905125 | 30.173 |
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h1,6-7H,4-5H2,2H3/t6-/m1/s1 | CCC(O)CC#C | 7.11673 | 1.27259 | 1.15793 | 1.7323 | 66.44 | -0.255 | 0.0489 | 0.3039 | 1,037.5 | 0.145446 | -309.688194 | -309.679442 | -309.678498 | -309.721182 | 31.246 |
InChI=1S/C5H9NO/c1-2-5(7)3-4-6/h5,7H,2-3H2,1H3/t5-/m1/s1 | CCC(O)CC#N | 7.20734 | 1.27962 | 1.16323 | 4.9708 | 61.52 | -0.2866 | 0.0292 | 0.3159 | 1,009.8534 | 0.135337 | -325.796704 | -325.788371 | -325.787427 | -325.829447 | 29.062 |
InChI=1S/C5H10N2/c1-3-7(2)5-4-6/h3,5H2,1-2H3 | CCN(C)CC#N | 6.7384 | 1.33502 | 1.22344 | 4.1783 | 65.7 | -0.2359 | 0.023 | 0.2589 | 992.8362 | 0.147412 | -305.898313 | -305.88997 | -305.889026 | -305.931055 | 29.115 |
InChI=1S/C6H10O/c1-4-5-6(2)7-3/h1,6H,5H2,2-3H3/t6-/m0/s1 | COC(C)CC#C | 3.94272 | 1.77332 | 1.31023 | 1.4918 | 66.33 | -0.2505 | 0.0573 | 0.3077 | 937.8226 | 0.145061 | -309.678344 | -309.669535 | -309.668591 | -309.711717 | 30.835 |
InChI=1S/C5H9NO/c1-5(7-2)3-4-6/h5H,3H2,1-2H3/t5-/m0/s1 | COC(C)CC#N | 3.96202 | 1.80224 | 1.32496 | 4.4834 | 61.49 | -0.2684 | 0.0366 | 0.305 | 908.6332 | 0.134922 | -325.787515 | -325.779097 | -325.778153 | -325.820648 | 28.7 |
InChI=1S/C5H8O2/c1-2-3-5(7)4-6/h1,5-7H,3-4H2/t5-/m0/s1 | OCC(O)CC#C | 7.59045 | 1.32755 | 1.19194 | 2.0606 | 59.11 | -0.2614 | 0.0396 | 0.3009 | 957.6244 | 0.122878 | -345.614442 | -345.606301 | -345.605357 | -345.646736 | 29.243 |
InChI=1S/C4H7NO2/c5-2-1-4(7)3-6/h4,6-7H,1,3H2/t4-/m0/s1 | OCC(O)CC#N | 4.7756 | 1.52395 | 1.23069 | 4.2798 | 54.15 | -0.2769 | 0.0295 | 0.3064 | 915.5776 | 0.112155 | -361.717032 | -361.709042 | -361.708097 | -361.74948 | 27.676 |
InChI=1S/C5H10O2/c1-5(4-7)2-3-6/h3,5,7H,2,4H2,1H3/t5-/m1/s1 | CC(CO)CC=O | 6.82924 | 1.19774 | 1.09019 | 3.2548 | 61.44 | -0.2499 | -0.0204 | 0.2295 | 1,052.4737 | 0.145476 | -346.86207 | -346.853274 | -346.85233 | -346.895833 | 29.951 |
InChI=1S/C4H9NO2/c1-4(2-6)5-3-7/h3-4,6H,2H2,1H3,(H,5,7)/t4-/m0/s1 | CC(CO)NC=O | 4.80946 | 1.58999 | 1.39529 | 4.2236 | 58.51 | -0.2446 | 0.0375 | 0.2821 | 888.8399 | 0.135832 | -362.938898 | -362.930544 | -362.9296 | -362.972383 | 28.787 |
InChI=1S/C4H9NO2/c1-4(2-6)7-3-5/h3-6H,2H2,1H3/t4-/m0/s1 | CC(CO)OC=N | 4.7337 | 1.5545 | 1.3371 | 3.3866 | 59.65 | -0.2637 | 0.0184 | 0.2822 | 921.8074 | 0.135273 | -362.909074 | -362.900811 | -362.899866 | -362.94209 | 28.59 |
InChI=1S/C4H8O3/c1-4(2-5)7-3-6/h3-5H,2H2,1H3/t4-/m0/s1 | CC(CO)OC=O | 4.64037 | 1.55131 | 1.32581 | 3.2115 | 55.07 | -0.2795 | 0.0013 | 0.2808 | 906.6144 | 0.122964 | -382.812383 | -382.804246 | -382.803302 | -382.845631 | 27.628 |
InChI=1S/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3/t6-/m1/s1 | CCC(C)CC=O | 6.54277 | 1.1887 | 1.08159 | 2.8115 | 68.5 | -0.2474 | -0.0192 | 0.2282 | 1,111.1501 | 0.169072 | -310.940195 | -310.931223 | -310.930278 | -310.974155 | 31.147 |
InChI=1S/C5H11NO/c1-3-5(2)6-4-7/h4-5H,3H2,1-2H3,(H,6,7)/t5-/m1/s1 | CCC(C)NC=O | 3.11831 | 1.99408 | 1.42419 | 3.6266 | 65.37 | -0.2483 | 0.0344 | 0.2828 | 915.0703 | 0.158888 | -327.016183 | -327.007455 | -327.006511 | -327.050161 | 30.371 |
InChI=1S/C5H10O2/c1-3-5(2)7-4-6/h4-5H,3H2,1-2H3/t5-/m1/s1 | CCC(C)OC=O | 3.53439 | 1.78413 | 1.27293 | 4.0656 | 62.08 | -0.2745 | 0.0105 | 0.285 | 954.2536 | 0.145953 | -346.890881 | -346.882317 | -346.881372 | -346.924505 | 29.321 |
InChI=1S/C5H10O2/c1-2-5(7)3-4-6/h4-5,7H,2-3H2,1H3/t5-/m1/s1 | CCC(O)CC=O | 6.65187 | 1.18922 | 1.08467 | 3.2998 | 61.58 | -0.2432 | -0.0202 | 0.223 | 1,082.4836 | 0.145479 | -346.866543 | -346.857832 | -346.856888 | -346.900174 | 29.997 |
InChI=1S/C5H10O2/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3/t5-/m0/s1 | COC(C)CC=O | 4.39281 | 1.5029 | 1.19739 | 3.2661 | 61.83 | -0.2412 | -0.0176 | 0.2235 | 995.3581 | 0.144979 | -346.857051 | -346.848202 | -346.847258 | -346.891212 | 29.678 |
InChI=1S/C4H8O3/c5-2-1-4(7)3-6/h2,4,6-7H,1,3H2/t4-/m0/s1 | OCC(O)CC=O | 7.52643 | 1.24039 | 1.13302 | 1.3133 | 54.37 | -0.257 | -0.0282 | 0.2288 | 991.1089 | 0.122703 | -382.790027 | -382.781886 | -382.780942 | -382.823001 | 28.049 |
InChI=1S/C4H7N3/c1-2-7-4(6)3-5/h2H2,1H3,(H2,6,7) | CCN=C(N)C#N | 6.22083 | 1.48091 | 1.32427 | 5.0519 | 62.56 | -0.2582 | -0.0392 | 0.219 | 906.5553 | 0.112923 | -320.770299 | -320.762347 | -320.761402 | -320.802525 | 27.74 |
InChI=1S/C4H8N2O/c1-2-6-4(5)3-7/h3H,2H2,1H3,(H2,5,6) | CCN=C(N)C=O | 6.7371 | 1.4175 | 1.29984 | 2.7291 | 62.54 | -0.2441 | -0.06 | 0.1841 | 931.9014 | 0.124034 | -341.85365 | -341.845634 | -341.84469 | -341.886024 | 28.114 |
InChI=1S/C6H8O/c1-3-5-6(7)4-2/h2H,3,5H2,1H3 | CCCC(=O)C#C | 6.50743 | 1.29884 | 1.10468 | 2.6768 | 64.62 | -0.263 | -0.0549 | 0.2082 | 1,042.7723 | 0.122086 | -308.505267 | -308.497008 | -308.496064 | -308.538288 | 28.48 |
InChI=1S/C5H7NO/c1-2-3-5(7)4-6/h2-3H2,1H3 | CCCC(=O)C#N | 6.53172 | 1.29933 | 1.10575 | 3.6593 | 59.35 | -0.2959 | -0.0845 | 0.2113 | 1,020.6226 | 0.111499 | -324.605875 | -324.597918 | -324.596974 | -324.638709 | 26.677 |
InChI=1S/C4H7N3/c1-2-7-4(6)3-5/h2H2,1H3,(H2,6,7) | CCNC(=N)C#N | 6.18346 | 1.41985 | 1.17311 | 3.3126 | 61.88 | -0.2508 | -0.0393 | 0.2115 | 971.1904 | 0.113279 | -320.776082 | -320.768059 | -320.767115 | -320.808925 | 27.173 |
InChI=1S/C5H7NO/c1-3-5(7)6-4-2/h1H,4H2,2H3,(H,6,7) | CCNC(=O)C#C | 6.26275 | 1.44102 | 1.27609 | 3.6583 | 62.42 | -0.2566 | -0.0238 | 0.2328 | 937.9822 | 0.111771 | -324.573795 | -324.5657 | -324.564756 | -324.607477 | 27.757 |
InChI=1S/C5H7NO/c1-3-5(6)7-4-2/h1,6H,4H2,2H3 | CCOC(=N)C#C | 6.29547 | 1.48711 | 1.22126 | 0.8369 | 62.87 | -0.2644 | -0.0258 | 0.2386 | 949.7339 | 0.111582 | -324.549529 | -324.54171 | -324.540766 | -324.581766 | 27.313 |
InChI=1S/C4H6N2O/c1-2-7-4(6)3-5/h6H,2H2,1H3 | CCOC(=N)C#N | 6.35809 | 1.48865 | 1.22468 | 3.1179 | 57.62 | -0.2952 | -0.0528 | 0.2424 | 927.172 | 0.101091 | -340.650928 | -340.64343 | -340.642486 | -340.683012 | 25.405 |
InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3 | CCOC(=O)C#C | 6.44742 | 1.49065 | 1.22931 | 1.9938 | 58.25 | -0.2779 | -0.04 | 0.2379 | 932.2865 | 0.099253 | -344.449852 | -344.442081 | -344.441137 | -344.482427 | 26.359 |
InChI=1S/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3 | CCOC(=O)C#N | 6.43566 | 1.49618 | 1.23268 | 4.3984 | 53.09 | -0.3155 | -0.0683 | 0.2473 | 910.1515 | 0.088721 | -360.549337 | -360.541876 | -360.540932 | -360.581768 | 24.526 |
InChI=1S/C4H6N2O/c1-6-3-4(7)2-5/h6H,3H2,1H3 | CNCC(=O)C#N | 6.40989 | 1.46305 | 1.32955 | 2.7295 | 56.09 | -0.245 | -0.0898 | 0.1552 | 885.6223 | 0.100534 | -340.639366 | -340.631592 | -340.630648 | -340.671819 | 25.903 |
InChI=1S/C5H6O2/c1-3-5(6)4-7-2/h1H,4H2,2H3 | COCC(=O)C#C | 6.89654 | 1.39031 | 1.17413 | 3.7987 | 58.42 | -0.2665 | -0.0582 | 0.2083 | 960.446 | 0.098147 | -344.41106 | -344.403057 | -344.402112 | -344.443828 | 26.65 |
Subsets and Splits