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/C4H9NO2/c1-3(5-7)4(2)6/h4,6-7H,1-2H3/t4-/m1/s1 | CC(O)C(C)=NO | 4.56843 | 1.61921 | 1.53383 | 1.4965 | 60.35 | -0.2437 | 0.0114 | 0.255 | 867.5699 | 0.133694 | -362.875317 | -362.866609 | -362.865665 | -362.908204 | 30.765 |
InChI=1S/C5H9NO/c1-4-2-5(3-4)6-7/h4,7H,2-3H2,1H3/t4- | CC1CC(C1)=NO | 7.59857 | 1.49645 | 1.32512 | 1.0383 | 65.04 | -0.2394 | 0.0102 | 0.2496 | 910.3952 | 0.135534 | -325.72997 | -325.722501 | -325.721557 | -325.761646 | 27.432 |
InChI=1S/C4H8N2O/c1-6-2-4(3-6)5-7/h7H,2-3H2,1H3 | CN1CC(C1)=NO | 8.25733 | 1.54097 | 1.35814 | 0.896 | 62.27 | -0.2202 | 0.0053 | 0.2255 | 874.4591 | 0.123935 | -341.759398 | -341.752112 | -341.751167 | -341.790591 | 26.31 |
InChI=1S/C4H7NO2/c6-4-1-3(2-4)5-7/h4,6-7H,1-2H2/t4- | ON=C1CC(O)C1 | 8.02753 | 1.50998 | 1.33081 | 1.6073 | 57.9 | -0.2421 | 0.0067 | 0.2488 | 858.7692 | 0.111964 | -361.653332 | -361.646166 | -361.645221 | -361.684535 | 26.231 |
InChI=1S/C5H3NO/c1-3-5(4-2)6-7/h1-2,7H | ON=C(C#C)C#C | 3.81358 | 2.32951 | 1.44614 | 0.468 | 62.61 | -0.2418 | -0.0602 | 0.1816 | 762.5217 | 0.063418 | -322.057728 | -322.05057 | -322.049625 | -322.088638 | 25.689 |
InChI=1S/C5H7NO/c1-3-5(4-2)6-7/h1,7H,4H2,2H3 | CCC(=NO)C#C | 3.52485 | 2.14842 | 1.44961 | 0.6625 | 64.81 | -0.2383 | -0.031 | 0.2072 | 830.6001 | 0.110998 | -324.505365 | -324.497426 | -324.496481 | -324.537589 | 28.334 |
InChI=1S/C4H5NO2/c1-2-4(3-6)5-7/h1,6-7H,3H2 | OCC(=NO)C#C | 3.61016 | 2.25874 | 1.4015 | 1.7906 | 57.99 | -0.237 | -0.0314 | 0.2056 | 796.2944 | 0.086869 | -360.421732 | -360.413882 | -360.412938 | -360.453809 | 27.341 |
InChI=1S/C5H11NO/c1-3-5(4-2)6-7/h7H,3-4H2,1-2H3 | CCC(CC)=NO | 3.31007 | 1.92301 | 1.3919 | 0.6108 | 67.1 | -0.2392 | 0.0153 | 0.2545 | 933.3907 | 0.158157 | -326.949535 | -326.940745 | -326.939801 | -326.982785 | 31.175 |
InChI=1S/C4H9NO2/c1-2-4(3-6)5-7/h6-7H,2-3H2,1H3 | CCC(CO)=NO | 3.46941 | 1.97798 | 1.393 | 2.0392 | 59.69 | -0.2503 | 0.0051 | 0.2553 | 881.0455 | 0.13466 | -362.87271 | -362.864226 | -362.863282 | -362.905493 | 29.764 |
InChI=1S/C5H9NO/c1-4-2-3-5(4)6-7/h4,7H,2-3H2,1H3/t4-/m0/s1 | CC1CCC1=NO | 4.42854 | 2.04144 | 1.49562 | 0.8203 | 64.68 | -0.24 | 0.0099 | 0.2499 | 827.5468 | 0.135736 | -325.729906 | -325.722384 | -325.72144 | -325.76154 | 27.399 |
InChI=1S/C4H8N2O/c1-3-4(6-7)2-5-3/h3,5,7H,2H2,1H3/t3-/m1/s1 | CC1NCC1=NO | 4.70096 | 2.01823 | 1.50599 | 1.1445 | 61.33 | -0.2291 | 0.004 | 0.2331 | 807.1883 | 0.124472 | -341.767606 | -341.760258 | -341.759314 | -341.798909 | 26.634 |
InChI=1S/C4H7NO2/c1-3-4(5-6)2-7-3/h3,6H,2H2,1H3/t3-/m1/s1 | CC1OCC1=NO | 4.97998 | 1.98261 | 1.52483 | 1.103 | 57.57 | -0.2477 | -0.0022 | 0.2454 | 788.5191 | 0.111826 | -361.648305 | -361.641082 | -361.640138 | -361.679561 | 25.694 |
InChI=1S/C4H7NO2/c6-4-2-1-3(4)5-7/h4,6-7H,1-2H2/t4-/m1/s1 | ON=C1CCC1O | 4.61505 | 2.06552 | 1.51842 | 0.9638 | 57.41 | -0.2503 | -0.002 | 0.2483 | 780.2381 | 0.111986 | -361.65225 | -361.644826 | -361.643881 | -361.684083 | 26.249 |
InChI=1S/C5H7NO/c7-6-5-3-1-2-4-5/h1-2,7H,3-4H2 | ON=C1CC=CC1 | 6.54536 | 2.01636 | 1.5711 | 0.6622 | 61.44 | -0.2347 | 0.011 | 0.2457 | 750.3356 | 0.113734 | -324.550139 | -324.543733 | -324.542789 | -324.580435 | 24.048 |
InChI=1S/C5H7NO/c7-6-5-3-1-2-4-5/h1,3,7H,2,4H2 | ON=C1CCC=C1 | 6.62487 | 1.97278 | 1.54898 | 1.3282 | 64.84 | -0.2178 | -0.0249 | 0.1929 | 764.0667 | 0.114241 | -324.555069 | -324.548544 | -324.5476 | -324.585842 | 23.956 |
InChI=1S/C4H6N2O/c7-6-4-1-2-5-3-4/h1-2,5,7H,3H2 | ON=C1CNC=C1 | 7.07707 | 1.99273 | 1.57507 | 2.4693 | 61.8 | -0.1873 | -0.0122 | 0.1751 | 733.962 | 0.103108 | -340.601771 | -340.595453 | -340.594509 | -340.631769 | 23.572 |
InChI=1S/C5H9NO/c7-6-5-3-1-2-4-5/h7H,1-4H2 | ON=C1CCCC1 | 5.88512 | 1.90585 | 1.51808 | 0.9192 | 63.6 | -0.2369 | 0.0136 | 0.2505 | 805.7743 | 0.137803 | -325.758431 | -325.751655 | -325.750711 | -325.789148 | 25.597 |
InChI=1S/C4H7NO2/c6-5-4-1-2-7-3-4/h6H,1-3H2 | ON=C1CCOC1 | 6.27036 | 1.96016 | 1.55944 | 1.01 | 56.58 | -0.2485 | 0.0026 | 0.2511 | 756.6641 | 0.113817 | -361.673369 | -361.666802 | -361.665858 | -361.703919 | 23.976 |
InChI=1S/C5H9NO/c1-4(6-7)5-2-3-5/h5,7H,2-3H2,1H3 | CC(=NO)C1CC1 | 4.9656 | 1.81417 | 1.48451 | 0.6127 | 64.26 | -0.2304 | 0.0138 | 0.2442 | 847.5087 | 0.135269 | -325.72807 | -325.720165 | -325.719221 | -325.760836 | 28.125 |
InChI=1S/C4H8N2O/c1-3(6-7)4-2-5-4/h4-5,7H,2H2,1H3/t4-/m1/s1 | CC(=NO)C1CN1 | 4.99843 | 1.86787 | 1.51199 | 1.6908 | 60.85 | -0.2316 | 0.0017 | 0.2333 | 816.0754 | 0.124288 | -341.769746 | -341.76207 | -341.761126 | -341.802021 | 27.007 |
InChI=1S/C4H7NO2/c1-3(5-6)4-2-7-4/h4,6H,2H2,1H3/t4-/m1/s1 | CC(=NO)C1CO1 | 6.64696 | 1.61865 | 1.43804 | 1.5017 | 57.93 | -0.2458 | -0.0027 | 0.2432 | 829.7464 | 0.111634 | -361.650084 | -361.642701 | -361.641757 | -361.681597 | 26.237 |
InChI=1S/C5H7NO/c7-6-5-2-3-1-4(3)5/h3-4,7H,1-2H2/t3-,4-/m1/s1 | ON=C1CC2CC12 | 7.38103 | 1.89293 | 1.6709 | 1.2435 | 61.76 | -0.23 | 0.0164 | 0.2464 | 740.1344 | 0.113561 | -324.502429 | -324.496159 | -324.495215 | -324.532357 | 23.968 |
InChI=1S/C4H6N2O/c7-6-3-1-2-4(3)5-2/h2,4-5,7H,1H2/t2-,4-/m1/s1 | ON=C1CC2NC12 | 7.63332 | 1.89883 | 1.67376 | 2.0903 | 58.33 | -0.2319 | 0.0083 | 0.2402 | 722.119 | 0.101982 | -340.536374 | -340.530232 | -340.529288 | -340.56622 | 23.232 |
InChI=1S/C4H5NO2/c6-5-2-1-3-4(2)7-3/h3-4,6H,1H2/t3-,4+/m1/s1 | ON=C1CC2OC12 | 7.73 | 1.91252 | 1.68404 | 1.8161 | 54.24 | -0.2513 | -0.0028 | 0.2485 | 703.5367 | 0.089232 | -360.418556 | -360.412533 | -360.411589 | -360.448358 | 22.42 |
InChI=1S/C4H6N2O/c7-5-3-1-6-2-4(3)6/h4,7H,1-2H2/t4-,6?/m0/s1 | ON=C1CN2CC12 | 7.87938 | 1.89649 | 1.68418 | 0.9303 | 58.41 | -0.2324 | 0.002 | 0.2344 | 719.4536 | 0.101956 | -340.537496 | -340.531385 | -340.530441 | -340.567299 | 22.984 |
InChI=1S/C3HF3/c1-2-3(4,5)6/h1H | FC(F)(F)C#C | 5.69142 | 2.88373 | 2.88354 | 2.0892 | 30.55 | -0.3166 | 0.0022 | 0.3188 | 466.6507 | 0.033373 | -414.351653 | -414.346269 | -414.345325 | -414.38067 | 18.453 |
InChI=1S/C2F3N/c3-2(4,5)1-6 | FC(F)(F)C#N | 5.68671 | 2.9472 | 2.94705 | 1.5146 | 26.67 | -0.3831 | -0.0244 | 0.3587 | 446.1697 | 0.022798 | -430.448052 | -430.442982 | -430.442038 | -430.476876 | 16.614 |
InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H | FC(F)(F)C=O | 5.47818 | 2.98206 | 2.92952 | 1.5527 | 26.44 | -0.2957 | -0.0714 | 0.2243 | 454.0732 | 0.033264 | -451.528971 | -451.523486 | -451.522541 | -451.558621 | 17.598 |
InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2 | NCC(F)(F)F | 5.28606 | 2.80689 | 2.77246 | 2.7647 | 32.38 | -0.2571 | 0.0697 | 0.3268 | 506.0529 | 0.070118 | -432.85289 | -432.846825 | -432.845881 | -432.882725 | 20.798 |
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2 | OCC(F)(F)F | 5.33241 | 2.85142 | 2.80545 | 3.0238 | 29.26 | -0.2955 | 0.0532 | 0.3488 | 487.4189 | 0.057079 | -452.728039 | -452.721943 | -452.720999 | -452.758105 | 20.137 |
InChI=1S/C3H5F3/c1-2-3(4,5)6/h2H2,1H3 | CCC(F)(F)F | 5.21686 | 2.75151 | 2.72562 | 2.0586 | 35.84 | -0.3543 | 0.0922 | 0.4465 | 529.7582 | 0.080927 | -416.814878 | -416.80872 | -416.807775 | -416.84483 | 21.285 |
InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3 | CC1=CC(C)=CN1 | 6.81068 | 1.91942 | 1.52577 | 1.7549 | 68.34 | -0.1894 | 0.0527 | 0.2421 | 823.6177 | 0.137355 | -288.690999 | -288.683565 | -288.682621 | -288.722372 | 26.956 |
InChI=1S/C6H8O/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 | CC1=CC(C)=CO1 | 7.14925 | 1.9371 | 1.55351 | 0.6525 | 64.17 | -0.2072 | 0.0287 | 0.2359 | 801.4743 | 0.124978 | -308.562031 | -308.554959 | -308.554015 | -308.592994 | 25.447 |
InChI=1S/C5H8N2/c1-4-2-5(6)3-7-4/h2-3,7H,6H2,1H3 | CC1=CC(N)=CN1 | 6.91133 | 1.95756 | 1.54351 | 1.7982 | 64.62 | -0.1686 | 0.0552 | 0.2239 | 789.8474 | 0.126359 | -304.734226 | -304.726872 | -304.725928 | -304.765329 | 27.008 |
InChI=1S/C5H7NO/c1-4-2-5(6)3-7-4/h2-3H,6H2,1H3 | CC1=CC(N)=CO1 | 7.24104 | 1.97969 | 1.57321 | 1.4862 | 60.58 | -0.1872 | 0.0328 | 0.22 | 767.2702 | 0.114169 | -324.605613 | -324.598744 | -324.5978 | -324.636154 | 25.319 |
InChI=1S/C5H7NO/c1-4-2-5(7)3-6-4/h2-3,6-7H,1H3 | CC1=CC(O)=CN1 | 6.99764 | 1.96734 | 1.55044 | 1.9591 | 60.27 | -0.1793 | 0.0498 | 0.229 | 767.312 | 0.113818 | -324.612179 | -324.605034 | -324.60409 | -324.643156 | 26.021 |
InChI=1S/C5H6O2/c1-4-2-5(6)3-7-4/h2-3,6H,1H3 | CC1=CC(O)=CO1 | 7.3351 | 1.98909 | 1.58013 | 2.07 | 56.37 | -0.1985 | 0.0258 | 0.2243 | 745.1526 | 0.101451 | -344.482088 | -344.475321 | -344.474377 | -344.51269 | 24.408 |
InChI=1S/C5H8N2/c1-4-2-5(6)7-3-4/h2-3,7H,6H2,1H3 | CC1=CNC(N)=C1 | 6.96792 | 1.94593 | 1.54426 | 1.4975 | 64.21 | -0.1791 | 0.0592 | 0.2383 | 791.4086 | 0.126516 | -304.73536 | -304.728088 | -304.727144 | -304.766384 | 26.66 |
InChI=1S/C5H7NO/c1-4-2-5(7)6-3-4/h2-3,6-7H,1H3 | CC1=CNC(O)=C1 | 7.07489 | 1.96699 | 1.55388 | 0.8606 | 59.72 | -0.1782 | 0.0676 | 0.2458 | 766.9122 | 0.113849 | -324.614194 | -324.607134 | -324.606189 | -324.644825 | 26.021 |
InChI=1S/C4H6N2O/c1-3-2-5-4(7)6-3/h2H,1H3,(H2,5,6,7) | CC1=CNC(O)=N1 | 6.86805 | 2.13225 | 1.64364 | 1.8932 | 55.58 | -0.198 | 0.0562 | 0.2542 | 722.6311 | 0.103147 | -340.686134 | -340.679625 | -340.678681 | -340.716208 | 24.147 |
InChI=1S/C5H7NO/c1-4-2-5(6)7-3-4/h2-3H,6H2,1H3 | CC1=COC(N)=C1 | 7.32966 | 1.97888 | 1.57631 | 1.5216 | 60.58 | -0.1811 | 0.045 | 0.2261 | 766.5941 | 0.114088 | -324.608363 | -324.601467 | -324.600523 | -324.638872 | 25.418 |
InChI=1S/C4H6N2O/c1-3-2-7-4(5)6-3/h2H,1H3,(H2,5,6) | CC1=COC(N)=N1 | 7.12861 | 2.13449 | 1.6621 | 1.5474 | 56.14 | -0.2026 | 0.0352 | 0.2377 | 723.5225 | 0.103063 | -340.678945 | -340.67244 | -340.671496 | -340.708998 | 24.035 |
InChI=1S/C4H5NO2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6) | CC1=COC(O)=N1 | 7.28598 | 2.14214 | 1.67258 | 2.5185 | 51.67 | -0.2205 | 0.0268 | 0.2473 | 703.0693 | 0.090583 | -360.553317 | -360.54707 | -360.546126 | -360.583218 | 22.747 |
InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7) | CC1=NC(C)=CN1 | 6.63097 | 2.06353 | 1.60515 | 3.2012 | 64.01 | -0.206 | 0.0397 | 0.2457 | 780.073 | 0.125973 | -304.75578 | -304.748592 | -304.747648 | -304.787046 | 25.66 |
InChI=1S/C5H7NO/c1-4-3-7-5(2)6-4/h3H,1-2H3 | CC1=NC(C)=CO1 | 6.96415 | 2.07749 | 1.63256 | 1.0064 | 59.82 | -0.2274 | 0.014 | 0.2414 | 759.2008 | 0.113597 | -324.627681 | -324.620808 | -324.619864 | -324.658563 | 24.251 |
InChI=1S/C4H6N2O/c1-3-6-4(5)2-7-3/h2H,5H2,1H3 | CC1=NC(N)=CO1 | 7.04294 | 2.13598 | 1.6589 | 1.2965 | 56.39 | -0.1971 | 0.0174 | 0.2145 | 724.1518 | 0.1028 | -340.674744 | -340.668051 | -340.667106 | -340.705321 | 24.134 |
InChI=1S/C4H6N2O/c1-3-5-2-4(7)6-3/h2,7H,1H3,(H,5,6) | CC1=NC(O)=CN1 | 6.79394 | 2.13479 | 1.64101 | 2.949 | 56.23 | -0.1921 | 0.0343 | 0.2263 | 722.6235 | 0.10294 | -340.683837 | -340.677145 | -340.676201 | -340.714865 | 24.217 |
InChI=1S/C4H5NO2/c1-3-5-4(6)2-7-3/h2,6H,1H3 | CC1=NC(O)=CO1 | 7.13045 | 2.15289 | 1.6708 | 1.1474 | 52.27 | -0.2136 | 0.0085 | 0.2221 | 701.6757 | 0.090513 | -360.554015 | -360.547651 | -360.546706 | -360.584384 | 22.795 |
InChI=1S/C4H7N3/c5-3-1-4(6)7-2-3/h1-2,7H,5-6H2 | NC1=CC(N)=CN1 | 7.07262 | 1.9847 | 1.56256 | 1.9695 | 60.5 | -0.1637 | 0.0612 | 0.225 | 757.9357 | 0.115518 | -320.778636 | -320.771439 | -320.770495 | -320.80942 | 26.699 |
InChI=1S/C4H6N2O/c5-3-1-4(6)7-2-3/h1-2H,5-6H2 | NC1=CC(N)=CO1 | 7.42232 | 2.02384 | 1.59668 | 2.4064 | 56.9 | -0.1699 | 0.0513 | 0.2213 | 732.6467 | 0.103242 | -340.652252 | -340.645531 | -340.644587 | -340.682369 | 25.359 |
InChI=1S/C4H6N2O/c5-4-1-3(7)2-6-4/h1-2,6-7H,5H2 | NC1=CC(O)=CN1 | 7.16586 | 1.99277 | 1.56923 | 2.2284 | 56.13 | -0.174 | 0.0553 | 0.2293 | 735.898 | 0.102905 | -340.65658 | -340.649529 | -340.648585 | -340.687437 | 25.73 |
InChI=1S/C4H5NO2/c5-4-1-3(6)2-7-4/h1-2,6H,5H2 | NC1=CC(O)=CO1 | 7.5174 | 2.03418 | 1.60388 | 2.7516 | 52.68 | -0.1779 | 0.0453 | 0.2232 | 710.6391 | 0.090519 | -360.528914 | -360.522283 | -360.521339 | -360.559077 | 24.468 |
InChI=1S/C4H6N2O/c5-3-1-4(7)6-2-3/h1-2,6-7H,5H2 | NC1=CNC(O)=C1 | 7.17716 | 2.00712 | 1.57227 | 1.1622 | 55.95 | -0.1633 | 0.0709 | 0.2342 | 733.6699 | 0.102791 | -340.657508 | -340.65047 | -340.649526 | -340.687921 | 26.127 |
InChI=1S/C3H5N3O/c4-2-1-5-3(7)6-2/h1H,4H2,(H2,5,6,7) | NC1=CNC(O)=N1 | 6.948 | 2.19023 | 1.66874 | 1.7543 | 51.9 | -0.1739 | 0.0622 | 0.2361 | 688.6177 | 0.092224 | -356.732791 | -356.726366 | -356.725421 | -356.762581 | 24.196 |
InChI=1S/C3H4N2O2/c4-2-1-7-3(6)5-2/h1H,4H2,(H,5,6) | NC1=COC(O)=N1 | 7.3681 | 2.20598 | 1.7008 | 2.3447 | 48.16 | -0.195 | 0.0349 | 0.2299 | 668.3308 | 0.079813 | -376.600944 | -376.594888 | -376.593944 | -376.63045 | 22.672 |
InChI=1S/C3H5N3O/c4-2-1-7-3(5)6-2/h1H,4H2,(H2,5,6) | NC1=NC(N)=CO1 | 7.20274 | 2.19711 | 1.68935 | 2.1678 | 52.57 | -0.182 | 0.0417 | 0.2236 | 688.8067 | 0.092273 | -356.726146 | -356.719817 | -356.718873 | -356.75582 | 23.972 |
InChI=1S/C3H5N3O/c4-3-5-1-2(7)6-3/h1,7H,(H3,4,5,6) | NC1=NC(O)=CN1 | 6.92112 | 2.18825 | 1.66798 | 3.1172 | 52.28 | -0.1786 | 0.0495 | 0.2281 | 688.7054 | 0.092282 | -356.732185 | -356.72579 | -356.724846 | -356.761938 | 24.096 |
InChI=1S/C3H4N2O2/c4-3-5-2(6)1-7-3/h1,6H,(H2,4,5) | NC1=NC(O)=CO1 | 7.29061 | 2.21579 | 1.70181 | 2.3094 | 48.44 | -0.1945 | 0.0344 | 0.2288 | 666.4198 | 0.07996 | -376.605641 | -376.59963 | -376.598686 | -376.635072 | 22.685 |
InChI=1S/C4H5NO2/c6-3-1-4(7)5-2-3/h1-2,5-7H | OC1=CC(O)=CN1 | 7.26724 | 2.01738 | 1.57904 | 2.0191 | 51.69 | -0.1714 | 0.0648 | 0.2362 | 711.4937 | 0.090094 | -360.535142 | -360.528204 | -360.52726 | -360.565607 | 25.256 |
InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1,6H,(H2,4,5,7) | OC1=NC(O)=CN1 | 7.03262 | 2.20898 | 1.68098 | 1.7847 | 47.72 | -0.1866 | 0.0565 | 0.2431 | 666.0864 | 0.079974 | -376.613178 | -376.60711 | -376.606166 | -376.642645 | 22.913 |
InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3 | CC1=CC=C(C)N1 | 6.31859 | 2.01406 | 1.55685 | 1.8965 | 68.88 | -0.1849 | 0.0493 | 0.2342 | 810.2976 | 0.137479 | -288.692943 | -288.685603 | -288.684659 | -288.724105 | 26.775 |
InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 | CC1=CC=C(C)O1 | 6.18675 | 2.12951 | 1.61604 | 0.1269 | 64.89 | -0.2015 | 0.0273 | 0.2289 | 776.8712 | 0.124938 | -308.565933 | -308.558908 | -308.557964 | -308.596797 | 25.372 |
InChI=1S/C5H8N2/c1-4-2-3-5(6)7-4/h2-3,7H,6H2,1H3 | CC1=CC=C(N)N1 | 6.44142 | 2.04316 | 1.57601 | 1.4242 | 64.74 | -0.1766 | 0.0551 | 0.2317 | 779.2426 | 0.126563 | -304.737186 | -304.729942 | -304.728998 | -304.768244 | 26.483 |
InChI=1S/C5H7NO/c1-4-2-3-5(6)7-4/h2-3H,6H2,1H3 | CC1=CC=C(N)O1 | 6.30608 | 2.17788 | 1.63864 | 1.3555 | 61.51 | -0.1764 | 0.0421 | 0.2186 | 744.0315 | 0.114106 | -324.611571 | -324.604717 | -324.603773 | -324.642046 | 25.24 |
InChI=1S/C5H7NO/c1-4-2-3-5(7)6-4/h2-3,6-7H,1H3 | CC1=CC=C(O)N1 | 6.51354 | 2.06991 | 1.58627 | 0.8444 | 60.4 | -0.1738 | 0.0626 | 0.2364 | 755.0624 | 0.113974 | -324.615795 | -324.608802 | -324.607858 | -324.646355 | 25.805 |
InChI=1S/C5H7NO/c1-4-3-6-5(2)7-4/h3H,1-2H3 | CC1=CN=C(C)O1 | 6.63363 | 2.1472 | 1.65556 | 1.7659 | 60.38 | -0.2243 | 0.0129 | 0.2372 | 750.3418 | 0.11372 | -324.629068 | -324.622246 | -324.621302 | -324.659799 | 24.109 |
InChI=1S/C4H6N2O/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6) | CC1=CN=C(N)O1 | 6.80587 | 2.19976 | 1.68265 | 1.9777 | 56.83 | -0.1993 | 0.0322 | 0.2315 | 716.5148 | 0.103202 | -340.679724 | -340.673242 | -340.672298 | -340.709771 | 23.815 |
InChI=1S/C4H6N2O/c1-3-2-5-4(7)6-3/h2H,1H3,(H2,5,6,7) | CC1=CN=C(O)N1 | 7.08496 | 2.09405 | 1.63277 | 2.3274 | 55.95 | -0.1961 | 0.0513 | 0.2474 | 726.3185 | 0.103349 | -340.685408 | -340.678933 | -340.677989 | -340.715468 | 23.91 |
InChI=1S/C4H5NO2/c1-3-2-5-4(6)7-3/h2H,1H3,(H,5,6) | CC1=CN=C(O)O1 | 6.96249 | 2.21142 | 1.69608 | 0.7781 | 52.25 | -0.2163 | 0.0262 | 0.2425 | 695.4339 | 0.091041 | -360.557411 | -360.551281 | -360.550336 | -360.587232 | 22.317 |
InChI=1S/C4H6N2O/c1-3-6-2-4(5)7-3/h2H,5H2,1H3 | CC1=NC=C(N)O1 | 6.75591 | 2.19842 | 1.6798 | 2.5916 | 57.19 | -0.196 | 0.0257 | 0.2217 | 717.3895 | 0.102764 | -340.673967 | -340.667285 | -340.666341 | -340.704398 | 24.011 |
InChI=1S/C4H6N2O/c1-3-5-2-4(7)6-3/h2,7H,1H3,(H,5,6) | CC1=NC=C(O)N1 | 6.9795 | 2.09462 | 1.62747 | 2.6666 | 56.19 | -0.1933 | 0.0472 | 0.2404 | 727.3056 | 0.102709 | -340.676441 | -340.669701 | -340.668757 | -340.70692 | 24.382 |
InChI=1S/C4H7N3/c5-3-1-2-4(6)7-3/h1-2,7H,5-6H2 | NC1=CC=C(N)N1 | 6.57421 | 2.07019 | 1.59473 | 0.3173 | 60.48 | -0.171 | 0.0618 | 0.2327 | 748.8092 | 0.115679 | -320.781098 | -320.773963 | -320.773018 | -320.812029 | 26.191 |
InChI=1S/C4H6N2O/c5-3-1-2-4(6)7-3/h1-2H,5-6H2 | NC1=CC=C(N)O1 | 6.45502 | 2.19638 | 1.65676 | 2.0265 | 57.35 | -0.1783 | 0.0406 | 0.2189 | 715.172 | 0.103132 | -340.656176 | -340.649457 | -340.648513 | -340.686492 | 24.934 |
InChI=1S/C4H6N2O/c5-3-1-2-4(7)6-3/h1-2,6-7H,5H2 | NC1=CC=C(O)N1 | 6.63826 | 2.09321 | 1.60499 | 0.343 | 55.88 | -0.1749 | 0.0646 | 0.2395 | 725.6234 | 0.102908 | -340.65962 | -340.652573 | -340.651629 | -340.69137 | 25.469 |
InChI=1S/C4H5NO2/c5-3-1-2-4(6)7-3/h1-2,6H,5H2 | NC1=CC=C(O)O1 | 6.52191 | 2.21118 | 1.66614 | 2.0293 | 52.69 | -0.1916 | 0.0354 | 0.227 | 693.7941 | 0.090593 | -360.534222 | -360.527751 | -360.526806 | -360.564276 | 23.908 |
InChI=1S/C3H5N3O/c4-2-1-6-3(5)7-2/h1H,4H2,(H2,5,6) | NC1=CN=C(N)O1 | 6.98062 | 2.21842 | 1.70172 | 2.9043 | 52.81 | -0.2014 | 0.0306 | 0.232 | 687.7705 | 0.092201 | -356.724041 | -356.71771 | -356.716766 | -356.753876 | 23.545 |
InChI=1S/C3H5N3O/c4-2-1-5-3(7)6-2/h1H,4H2,(H2,5,6,7) | NC1=CN=C(O)N1 | 7.22586 | 2.12285 | 1.65302 | 1.9578 | 51.7 | -0.1914 | 0.055 | 0.2464 | 696.1402 | 0.092363 | -356.72869 | -356.722257 | -356.721312 | -356.758866 | 23.632 |
InChI=1S/C3H4N2O2/c4-2-1-5-3(6)7-2/h1H,4H2,(H,5,6) | NC1=CN=C(O)O1 | 7.15097 | 2.2289 | 1.71504 | 1.1577 | 48.35 | -0.2191 | 0.0241 | 0.2432 | 666.9129 | 0.080017 | -376.602183 | -376.596199 | -376.595255 | -376.631802 | 22.048 |
InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2,5-7H | OC1=CC=C(O)N1 | 6.70299 | 2.129 | 1.61579 | 0.4363 | 51.65 | -0.1637 | 0.0726 | 0.2363 | 700.6426 | 0.09023 | -360.536972 | -360.53016 | -360.529215 | -360.567257 | 25.03 |
InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1,6H,(H2,4,5,7) | OC1=CN=C(O)N1 | 7.27394 | 2.15911 | 1.66492 | 1.5885 | 47.59 | -0.1858 | 0.0621 | 0.2479 | 671.6545 | 0.079713 | -376.605347 | -376.599148 | -376.598203 | -376.635026 | 22.992 |
InChI=1S/C4H7N2O/c1-3-2-6-4(5)7-3/h2,4-6H,1H3/t4-/m0/s1 | CC1=CNC(=N)O1 | 6.6808 | 2.22439 | 1.68627 | 3.5255 | 57.83 | -0.1875 | 0.0349 | 0.2224 | 712.3352 | 0.102241 | -340.667287 | -340.660561 | -340.659617 | -340.697882 | 24.249 |
InChI=1S/C4H6N2O/c1-3-2-5-4(7)6-3/h2H,1H3,(H2,5,6,7) | CC1=CNC(=O)N1 | 6.87267 | 2.12729 | 1.64107 | 3.995 | 56.15 | -0.1889 | 0.0448 | 0.2337 | 721.2931 | 0.103178 | -340.702898 | -340.696288 | -340.695344 | -340.73311 | 24.236 |
InChI=1S/C4H5NO2/c1-3-2-5-4(6)7-3/h2H,1H3,(H,5,6) | CC1=CNC(=O)O1 | 6.80041 | 2.23383 | 1.69925 | 4.7534 | 52.51 | -0.2119 | 0.0277 | 0.2397 | 692.3648 | 0.090742 | -360.576433 | -360.57016 | -360.569216 | -360.606411 | 22.713 |
InChI=1S/C4H7N2O/c1-3-2-7-4(5)6-3/h2,4-6H,1H3/t4-/m1/s1 | CC1=COC(=N)N1 | 7.01377 | 2.14767 | 1.66123 | 3.7223 | 57.33 | -0.1893 | 0.035 | 0.2243 | 720.44 | 0.102362 | -340.665581 | -340.658927 | -340.657983 | -340.695967 | 24.234 |
InChI=1S/C4H6NO2/c1-3-2-6-4(5)7-3/h2,4-5H,1H3/t4-/m1/s1 | CC1=COC(=N)O1 | 6.92502 | 2.25558 | 1.71963 | 3.9101 | 53.41 | -0.2175 | 0.0207 | 0.2382 | 691.3594 | 0.090314 | -360.537947 | -360.531853 | -360.530908 | -360.56777 | 22.302 |
InChI=1S/C4H5NO2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6) | CC1=COC(=O)N1 | 7.11928 | 2.15393 | 1.67086 | 5.1359 | 52.05 | -0.2139 | 0.0278 | 0.2418 | 700.8791 | 0.090834 | -360.574465 | -360.568217 | -360.567273 | -360.604415 | 22.67 |
InChI=1S/C4H4O3/c1-3-2-6-4(5)7-3/h2H,1H3 | CC1=COC(=O)O1 | 7.03954 | 2.26209 | 1.73043 | 4.8929 | 48.41 | -0.2414 | 0.0124 | 0.2538 | 672.3819 | 0.078484 | -380.446861 | -380.440987 | -380.440042 | -380.476551 | 21.041 |
InChI=1S/C3H6N3O/c4-2-1-6-3(5)7-2/h1,3,5-6H,4H2/t3-/m1/s1 | NC1=CNC(=N)O1 | 6.75419 | 2.28607 | 1.71468 | 4.0951 | 53.96 | -0.176 | 0.0503 | 0.2263 | 679.0822 | 0.091449 | -356.710498 | -356.704045 | -356.703101 | -356.740474 | 24.017 |
InChI=1S/C3H5N3O/c4-2-1-5-3(7)6-2/h1H,4H2,(H2,5,6,7) | NC1=CNC(=O)N1 | 6.98295 | 2.17101 | 1.66436 | 4.7064 | 52.31 | -0.1795 | 0.0543 | 0.2338 | 689.3551 | 0.092148 | -356.745773 | -356.739247 | -356.738303 | -356.775816 | 24.112 |
InChI=1S/C3H4N2O2/c4-2-1-5-3(6)7-2/h1H,4H2,(H,5,6) | NC1=CNC(=O)O1 | 6.90575 | 2.29329 | 1.72565 | 5.1829 | 48.82 | -0.1911 | 0.0466 | 0.2378 | 659.6148 | 0.07952 | -376.620836 | -376.614507 | -376.613563 | -376.65086 | 22.864 |
InChI=1S/C3H5N2O2/c4-2-1-6-3(5)7-2/h1,3,5H,4H2/t3-/m1/s1 | NC1=COC(=N)O1 | 7.09891 | 2.27719 | 1.74028 | 3.0803 | 49.51 | -0.2198 | 0.0181 | 0.2379 | 662.8337 | 0.079235 | -376.582598 | -376.576571 | -376.575627 | -376.612425 | 22.003 |
InChI=1S/C3H4N2O2/c4-2-1-7-3(6)5-2/h1H,4H2,(H,5,6) | NC1=COC(=O)N1 | 7.22458 | 2.20437 | 1.6968 | 5.6891 | 48.4 | -0.2028 | 0.0398 | 0.2427 | 668.2968 | 0.079953 | -376.617653 | -376.611591 | -376.610647 | -376.647296 | 22.423 |
InChI=1S/C3H3NO3/c4-2-1-6-3(5)7-2/h1H,4H2 | NC1=COC(=O)O1 | 7.14769 | 2.32787 | 1.76012 | 5.5589 | 44.88 | -0.2178 | 0.0334 | 0.2512 | 639.068 | 0.067459 | -396.491525 | -396.485743 | -396.484799 | -396.521021 | 21.033 |
InChI=1S/C3H5N2O2/c4-3-5-1-2(6)7-3/h1,3-6H/t3-/m0/s1 | OC1=CNC(=N)O1 | 6.84057 | 2.29947 | 1.72428 | 2.3767 | 49.46 | -0.1858 | 0.0486 | 0.2344 | 658.0445 | 0.078652 | -376.587741 | -376.58136 | -376.580416 | -376.617825 | 23.144 |
InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1,6H,(H2,4,5,7) | OC1=CNC(=O)N1 | 7.05598 | 2.19625 | 1.67491 | 4.6832 | 47.88 | -0.1833 | 0.0512 | 0.2345 | 666.7767 | 0.079218 | -376.622507 | -376.61597 | -376.615026 | -376.652743 | 23.522 |
InChI=1S/C3H3NO3/c5-2-1-4-3(6)7-2/h1,5H,(H,4,6) | OC1=CNC(=O)O1 | 6.9758 | 2.31012 | 1.73541 | 3.114 | 44.36 | -0.2031 | 0.0458 | 0.2489 | 638.5325 | 0.066802 | -396.498209 | -396.491977 | -396.491032 | -396.528328 | 21.918 |
InChI=1S/C3H5N2O2/c4-3-5-2(6)1-7-3/h1,3-6H/t3-/m0/s1 | OC1=COC(=N)N1 | 7.18299 | 2.22298 | 1.69761 | 4.0805 | 49.23 | -0.1871 | 0.0426 | 0.2297 | 665.4617 | 0.078724 | -376.585 | -376.578618 | -376.577674 | -376.615192 | 23.206 |
InChI=1S/C3H4NO3/c4-3-6-1-2(5)7-3/h1,3-5H/t3-/m1/s1 | OC1=COC(=N)O1 | 7.08554 | 2.34257 | 1.76052 | 2.3081 | 45.36 | -0.2123 | 0.0416 | 0.2538 | 636.5841 | 0.066442 | -396.458774 | -396.452748 | -396.451803 | -396.488863 | 21.359 |
InChI=1S/C3H2O4/c4-2-1-6-3(5)7-2/h1,4H | OC1=COC(=O)O1 | 7.22498 | 2.34498 | 1.77037 | 3.6671 | 40.61 | -0.2319 | 0.0286 | 0.2605 | 618.2559 | 0.054586 | -416.367317 | -416.36152 | -416.360576 | -416.397228 | 20.117 |
InChI=1S/C6H9N/c1-6-3-4-7(2)5-6/h3-5H,1-2H3 | CN1C=CC(C)=C1 | 6.6962 | 1.99188 | 1.56575 | 1.8384 | 68.21 | -0.1961 | 0.0494 | 0.2455 | 805.9643 | 0.137493 | -288.680991 | -288.67366 | -288.672716 | -288.712459 | 26.255 |
Subsets and Splits