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/C6H10O/c1-6(2)4-3-5(6)7/h3-4H2,1-2H3 | CC1(C)CCC1=O | 3.24496 | 2.59114 | 2.1458 | 2.6086 | 64.27 | -0.2338 | -0.0164 | 0.2174 | 729.1336 | 0.146469 | -309.738513 | -309.730687 | -309.729743 | -309.770655 | 28.48 |
InChI=1S/C5H9NO/c1-5(2)3-6-4(5)7/h3H2,1-2H3,(H,6,7) | CC1(C)CNC1=O | 3.41126 | 2.58978 | 2.19606 | 3.4842 | 61.14 | -0.2417 | 0.0406 | 0.2823 | 703.5296 | 0.136142 | -325.809179 | -325.80157 | -325.800626 | -325.840507 | 27.589 |
InChI=1S/C5H9NO/c1-5(2)3-7-4(5)6/h6H,3H2,1-2H3 | CC1(C)COC1=N | 3.46915 | 2.57533 | 2.20806 | 2.4567 | 61.5 | -0.2609 | 0.0323 | 0.2932 | 703.5227 | 0.136267 | -325.785262 | -325.777909 | -325.776964 | -325.816273 | 27.018 |
InChI=1S/C5H8O2/c1-5(2)3-7-4(5)6/h3H2,1-2H3 | CC1(C)COC1=O | 3.50696 | 2.57633 | 2.22623 | 3.9969 | 56.57 | -0.2679 | 0.0137 | 0.2816 | 686.7649 | 0.124338 | -345.689766 | -345.682556 | -345.681612 | -345.720707 | 25.972 |
InChI=1S/C5H9NO/c1-5(2)4(7)3-6-5/h6H,3H2,1-2H3 | CC1(C)NCC1=O | 3.34258 | 2.61605 | 2.18632 | 2.4752 | 60.92 | -0.2387 | -0.0216 | 0.2172 | 706.0824 | 0.135221 | -325.778234 | -325.770634 | -325.76969 | -325.809559 | 27.754 |
InChI=1S/C5H8O2/c1-5(2)4(6)3-7-5/h3H2,1-2H3 | CC1(C)OCC1=O | 3.41936 | 2.61726 | 2.22186 | 1.0703 | 57.48 | -0.2523 | -0.0288 | 0.2235 | 688.4755 | 0.122413 | -345.661057 | -345.653514 | -345.65257 | -345.692435 | 26.937 |
InChI=1S/C4H7NO2/c1-4(5)2-7-3(4)6/h2,5H2,1H3/t4-/m1/s1 | CC1(N)COC1=O | 3.56803 | 2.63832 | 2.25229 | 4.1989 | 53.12 | -0.2585 | 0.0086 | 0.2671 | 662.6069 | 0.113257 | -361.731914 | -361.724741 | -361.723797 | -361.762913 | 25.64 |
InChI=1S/C5H8O2/c1-5(7)3-2-4(5)6/h7H,2-3H2,1H3/t5-/m1/s1 | CC1(O)CCC1=O | 3.39434 | 2.71916 | 2.16812 | 2.0822 | 57.22 | -0.2472 | -0.0286 | 0.2186 | 682.4644 | 0.122791 | -345.663386 | -345.655772 | -345.654828 | -345.695098 | 27.353 |
InChI=1S/C4H7NO2/c1-4(7)2-5-3(4)6/h7H,2H2,1H3,(H,5,6)/t4-/m1/s1 | CC1(O)CNC1=O | 3.5428 | 2.65711 | 2.21803 | 2.5062 | 54.09 | -0.2424 | 0.026 | 0.2684 | 663.4271 | 0.112415 | -361.733362 | -361.725984 | -361.72504 | -361.764477 | 26.451 |
InChI=1S/C4H7NO2/c1-4(6)2-7-3(4)5/h5-6H,2H2,1H3/t4-/m1/s1 | CC1(O)COC1=N | 3.59559 | 2.64855 | 2.23228 | 1.4261 | 54.49 | -0.2678 | 0.0185 | 0.2864 | 663.043 | 0.112382 | -361.709679 | -361.702484 | -361.70154 | -361.740635 | 25.984 |
InChI=1S/C4H6O3/c1-4(6)2-7-3(4)5/h6H,2H2,1H3/t4-/m1/s1 | CC1(O)COC1=O | 3.65301 | 2.62796 | 2.2389 | 3.314 | 49.68 | -0.2625 | 0.0008 | 0.2634 | 648.3864 | 0.100436 | -381.612501 | -381.605481 | -381.604536 | -381.643329 | 24.923 |
InChI=1S/C6H12O/c1-6(2)4-3-5(6)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1 | CC1(C)CCC1O | 3.16662 | 2.52504 | 2.07045 | 1.2635 | 67.09 | -0.2523 | 0.0773 | 0.3296 | 763.2153 | 0.170361 | -310.915408 | -310.907317 | -310.906373 | -310.946841 | 30.74 |
InChI=1S/C5H10O2/c1-5(2)4(6)3-7-5/h4,6H,3H2,1-2H3/t4-/m1/s1 | CC1(C)OCC1O | 3.37636 | 2.56399 | 2.12543 | 2.2041 | 60.07 | -0.2415 | 0.065 | 0.3065 | 721.569 | 0.146152 | -346.840635 | -346.832595 | -346.831651 | -346.87248 | 29.266 |
InChI=1S/C5H10O2/c1-5(7)3-2-4(5)6/h4,6-7H,2-3H2,1H3/t4-,5-/m1/s1 | CC1(O)CCC1O | 3.23345 | 2.60446 | 2.10715 | 1.0048 | 60.09 | -0.2515 | 0.0751 | 0.3266 | 720.2405 | 0.146617 | -346.844016 | -346.836105 | -346.835161 | -346.875318 | 29.716 |
InChI=1S/C7H14/c1-6-4-5-7(6,2)3/h6H,4-5H2,1-3H3/t6-/m0/s1 | CC1CCC1(C)C | 3.09416 | 2.42914 | 2.00669 | 0.0751 | 74.1 | -0.2775 | 0.0802 | 0.3577 | 813.6898 | 0.194083 | -274.989422 | -274.981221 | -274.980277 | -275.020859 | 31.786 |
InChI=1S/C6H12O/c1-5-3-4-6(5,2)7/h5,7H,3-4H2,1-2H3/t5-,6-/m0/s1 | CC1CCC1(C)O | 3.15426 | 2.51068 | 2.04398 | 1.2493 | 67.11 | -0.2513 | 0.076 | 0.3273 | 769.6888 | 0.170399 | -310.918831 | -310.910861 | -310.909916 | -310.95008 | 30.701 |
InChI=1S/C6H12O/c1-5-4-7-6(5,2)3/h5H,4H2,1-3H3/t5-/m0/s1 | CC1COC1(C)C | 3.31117 | 2.4551 | 2.0606 | 1.7334 | 66.82 | -0.2382 | 0.0794 | 0.3176 | 771.9296 | 0.169999 | -310.916474 | -310.908323 | -310.907379 | -310.948378 | 30.284 |
InChI=1S/C6H12O/c1-5-6(2,3)4-7-5/h5H,4H2,1-3H3/t5-/m1/s1 | CC1OCC1(C)C | 3.31609 | 2.42682 | 2.04733 | 1.7442 | 67.01 | -0.24 | 0.0777 | 0.3176 | 773.9021 | 0.170167 | -310.913156 | -310.905055 | -310.904111 | -310.944991 | 30.107 |
InChI=1S/C5H10O2/c1-4-5(2,6)3-7-4/h4,6H,3H2,1-2H3/t4-,5+/m1/s1 | CC1OCC1(C)O | 3.38529 | 2.49965 | 2.08605 | 2.3266 | 60.13 | -0.2427 | 0.0662 | 0.309 | 730.4646 | 0.146404 | -346.840522 | -346.832677 | -346.831732 | -346.871994 | 29.06 |
InChI=1S/C7H10/c1-4-6-5-7(6,2)3/h1,6H,5H2,2-3H3/t6-/m1/s1 | CC1(C)CC1C#C | 4.81793 | 1.84886 | 1.65677 | 0.9315 | 71.46 | -0.2376 | 0.0512 | 0.2888 | 825.8861 | 0.146088 | -272.548325 | -272.540333 | -272.539389 | -272.579699 | 30.183 |
InChI=1S/C6H9N/c1-6(2)3-5(6)4-7/h5H,3H2,1-2H3/t5-/m0/s1 | CC1(C)CC1C#N | 4.82908 | 1.87884 | 1.68118 | 4.3317 | 65.9 | -0.2812 | 0.0318 | 0.313 | 798.1374 | 0.135985 | -288.657055 | -288.649459 | -288.648515 | -288.68824 | 27.959 |
InChI=1S/C6H9N/c1-4-5-6(2,3)7-5/h1,5,7H,2-3H3/t5-/m0/s1 | CC1(C)NC1C#C | 5.05633 | 1.84877 | 1.64868 | 1.8398 | 67.94 | -0.2408 | 0.0386 | 0.2793 | 811.4787 | 0.134725 | -288.58902 | -288.581169 | -288.580225 | -288.620346 | 29.281 |
InChI=1S/C5H8N2/c1-5(2)4(3-6)7-5/h4,7H,1-2H3/t4-/m0/s1 | CC1(C)NC1C#N | 5.07043 | 1.87702 | 1.67008 | 4.9807 | 62.44 | -0.2708 | 0.0174 | 0.2882 | 784.5465 | 0.124443 | -304.696023 | -304.688535 | -304.687591 | -304.727176 | 27.186 |
InChI=1S/C6H8O/c1-4-5-6(2,3)7-5/h1,5H,2-3H3/t5-/m0/s1 | CC1(C)OC1C#C | 5.30937 | 1.86225 | 1.64939 | 1.8213 | 64.03 | -0.2568 | 0.0225 | 0.2794 | 795.2723 | 0.121773 | -308.473428 | -308.465612 | -308.464668 | -308.504795 | 28.649 |
InChI=1S/C5H7NO/c1-5(2)4(3-6)7-5/h4H,1-2H3/t4-/m0/s1 | CC1(C)OC1C#N | 5.31189 | 1.89492 | 1.67309 | 4.0657 | 58.67 | -0.2939 | -0.0007 | 0.2932 | 767.8302 | 0.111446 | -324.578381 | -324.570922 | -324.569978 | -324.609576 | 26.587 |
InChI=1S/C6H8O/c1-3-5-4-6(5,2)7/h1,5,7H,4H2,2H3/t5-,6-/m1/s1 | CC1(O)CC1C#C | 4.95609 | 1.88237 | 1.67932 | 1.8006 | 64.02 | -0.2424 | 0.0474 | 0.2898 | 781.1792 | 0.122283 | -308.472221 | -308.464498 | -308.463553 | -308.503358 | 29.073 |
InChI=1S/C5H7NO/c1-5(7)2-4(5)3-6/h4,7H,2H2,1H3/t4-,5+/m0/s1 | CC1(O)CC1C#N | 4.96076 | 1.91479 | 1.70558 | 4.5946 | 58.65 | -0.2794 | 0.0275 | 0.3069 | 753.5324 | 0.112066 | -324.580268 | -324.572915 | -324.571971 | -324.611244 | 26.907 |
InChI=1S/C6H10O/c1-6(2)3-5(6)4-7/h4-5H,3H2,1-2H3/t5-/m0/s1 | CC1(C)CC1C=O | 4.56847 | 1.69259 | 1.58646 | 3.3742 | 66.52 | -0.243 | -0.0155 | 0.2275 | 857.5795 | 0.146416 | -309.727166 | -309.719292 | -309.718348 | -309.75884 | 28.845 |
InChI=1S/C5H9NO/c1-5(2)3-6(5)4-7/h4H,3H2,1-2H3 | CC1(C)CN1C=O | 5.13228 | 1.84121 | 1.68199 | 3.7136 | 62.74 | -0.2489 | 0.0044 | 0.2533 | 798.8288 | 0.135047 | -325.781571 | -325.773859 | -325.772915 | -325.813075 | 27.758 |
InChI=1S/C5H9NO/c1-5(2)4(3-7)6-5/h3-4,6H,1-2H3/t4-/m0/s1 | CC1(C)NC1C=O | 4.71336 | 1.71849 | 1.60428 | 3.3484 | 62.67 | -0.2452 | -0.0254 | 0.2198 | 835.2934 | 0.134951 | -325.768959 | -325.761205 | -325.760261 | -325.8006 | 28.058 |
InChI=1S/C5H8O2/c1-5(2)4(3-6)7-5/h3-4H,1-2H3/t4-/m0/s1 | CC1(C)OC1C=O | 5.05514 | 2.00627 | 1.73641 | 3.3635 | 58.98 | -0.2568 | -0.0411 | 0.2157 | 759.8078 | 0.121962 | -345.650323 | -345.642644 | -345.641699 | -345.681761 | 27.299 |
InChI=1S/C5H8O2/c1-5(7)2-4(5)3-6/h3-4,7H,2H2,1H3/t4-,5+/m0/s1 | CC1(O)CC1C=O | 4.74434 | 1.71729 | 1.60716 | 4.244 | 59.3 | -0.2462 | -0.0197 | 0.2265 | 812.5437 | 0.122453 | -345.650338 | -345.642702 | -345.641758 | -345.681809 | 27.803 |
InChI=1S/C6H12O/c1-6(2)3-5(6)4-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1 | CC1(C)CC1CO | 4.83479 | 1.56896 | 1.4317 | 1.3945 | 68.29 | -0.2565 | 0.0789 | 0.3355 | 934.2472 | 0.169894 | -310.906568 | -310.897972 | -310.897028 | -310.939073 | 31.481 |
InChI=1S/C5H11NO/c1-5(2)4(3-7)6-5/h4,6-7H,3H2,1-2H3/t4-/m0/s1 | CC1(C)NC1CO | 5.0985 | 1.62125 | 1.47044 | 2.4163 | 64.35 | -0.2428 | 0.0719 | 0.3147 | 897.7886 | 0.159218 | -326.954795 | -326.946552 | -326.945608 | -326.987117 | 30.22 |
InChI=1S/C5H10O2/c1-5(2)4(3-6)7-5/h4,6H,3H2,1-2H3/t4-/m0/s1 | CC1(C)OC1CO | 5.28106 | 1.6309 | 1.47048 | 2.1917 | 60.72 | -0.2586 | 0.0813 | 0.3399 | 883.8784 | 0.146082 | -346.839235 | -346.830952 | -346.830008 | -346.871645 | 29.775 |
InChI=1S/C5H10O2/c1-5(7)2-4(5)3-6/h4,6-7H,2-3H2,1H3/t4-,5+/m0/s1 | CC1(O)CC1CO | 5.01227 | 1.58609 | 1.45072 | 1.9707 | 61.14 | -0.249 | 0.0726 | 0.3217 | 887.373 | 0.146199 | -346.831139 | -346.822854 | -346.82191 | -346.863303 | 30.342 |
InChI=1S/C7H14/c1-4-6-5-7(6,2)3/h6H,4-5H2,1-3H3/t6-/m0/s1 | CCC1CC1(C)C | 4.70841 | 1.54995 | 1.41719 | 0.1119 | 75.32 | -0.2555 | 0.0888 | 0.3443 | 989.7399 | 0.193333 | -274.987297 | -274.978488 | -274.977544 | -275.019934 | 32.759 |
InChI=1S/C6H12O/c1-3-5-4-6(5,2)7/h5,7H,3-4H2,1-2H3/t5-,6-/m0/s1 | CCC1CC1(C)O | 4.87395 | 1.56612 | 1.4352 | 1.2841 | 68.11 | -0.2454 | 0.079 | 0.3244 | 942.9933 | 0.169716 | -310.912131 | -310.903647 | -310.902703 | -310.944406 | 31.592 |
InChI=1S/C6H12O/c1-4-5-6(2,3)7-5/h5H,4H2,1-3H3/t5-/m1/s1 | CCC1OC1(C)C | 5.14634 | 1.60687 | 1.44815 | 1.7349 | 68.2 | -0.254 | 0.0918 | 0.3458 | 941.7371 | 0.169115 | -310.918822 | -310.910141 | -310.909196 | -310.951581 | 31.338 |
InChI=1S/C6H13N/c1-4-7-5-6(7,2)3/h4-5H2,1-3H3 | CCN1CC1(C)C | 4.77351 | 1.65895 | 1.51298 | 1.0894 | 72.35 | -0.219 | 0.0873 | 0.3063 | 934.0888 | 0.181313 | -291.024232 | -291.015563 | -291.014619 | -291.056693 | 31.966 |
InChI=1S/C6H12O/c1-6(2)4-5(6)7-3/h5H,4H2,1-3H3/t5-/m0/s1 | COC1CC1(C)C | 4.9025 | 1.71312 | 1.55301 | 0.965 | 68.75 | -0.2406 | 0.0932 | 0.3339 | 897.6244 | 0.169391 | -310.901659 | -310.893126 | -310.892182 | -310.933912 | 31.118 |
InChI=1S/C5H10O2/c1-5(6)3-4(5)7-2/h4,6H,3H2,1-2H3/t4-,5-/m0/s1 | COC1CC1(C)O | 4.12925 | 1.91362 | 1.77573 | 0.8854 | 61.08 | -0.2352 | 0.08 | 0.3153 | 806.1761 | 0.145684 | -346.825562 | -346.817332 | -346.816388 | -346.857503 | 29.989 |
InChI=1S/C7H12/c1-7(2)5-3-4-6-7/h3-4H,5-6H2,1-2H3 | CC1(C)CC=CC1 | 4.06782 | 2.27195 | 2.16866 | 0.1035 | 71.52 | -0.2344 | 0.0313 | 0.2657 | 746.4522 | 0.171964 | -273.806349 | -273.799098 | -273.798154 | -273.837017 | 28.498 |
InChI=1S/C5H9NO/c1-5(2)3-6-4-7-5/h4H,3H2,1-2H3 | CC1(C)CN=CO1 | 4.3186 | 2.40191 | 2.35399 | 1.9532 | 60.01 | -0.2445 | 0.0284 | 0.2729 | 675.5047 | 0.136875 | -325.805017 | -325.798027 | -325.797083 | -325.835879 | 25.922 |
InChI=1S/C6H10O/c1-6(7)4-2-3-5-6/h2-3,7H,4-5H2,1H3 | CC1(O)CC=CC1 | 4.20885 | 2.3212 | 2.19512 | 1.2871 | 64.48 | -0.2376 | 0.0282 | 0.2658 | 704.9867 | 0.148286 | -309.733988 | -309.726958 | -309.726014 | -309.76457 | 27.395 |
InChI=1S/C7H12/c1-7(2)5-3-4-6-7/h3,5H,4,6H2,1-2H3 | CC1(C)CCC=C1 | 4.07202 | 2.23422 | 2.14319 | 0.1198 | 72.21 | -0.2351 | 0.03 | 0.2651 | 756.1592 | 0.171962 | -273.806375 | -273.798985 | -273.798041 | -273.837238 | 28.681 |
InChI=1S/C5H9NO/c1-5(2)3-7-4-6-5/h4H,3H2,1-2H3 | CC1(C)COC=N1 | 4.32251 | 2.36837 | 2.31433 | 1.4328 | 60.43 | -0.2471 | 0.0256 | 0.2727 | 681.1161 | 0.137006 | -325.800949 | -325.793924 | -325.79298 | -325.83194 | 25.909 |
InChI=1S/C6H10O/c1-6(2)4-3-5-7-6/h3-4H,5H2,1-2H3 | CC1(C)OCC=C1 | 4.2207 | 2.36765 | 2.28654 | 1.3834 | 65.66 | -0.2297 | 0.0195 | 0.2492 | 704.2269 | 0.147403 | -309.731369 | -309.724077 | -309.723132 | -309.762326 | 27.428 |
InChI=1S/C6H10O/c1-6(7)4-2-3-5-6/h2,4,7H,3,5H2,1H3/t6-/m0/s1 | CC1(O)CCC=C1 | 4.22727 | 2.27906 | 2.16141 | 1.3288 | 65.1 | -0.2429 | 0.0236 | 0.2665 | 715.7792 | 0.148216 | -309.733888 | -309.72668 | -309.725736 | -309.764755 | 27.597 |
InChI=1S/C7H14/c1-7(2)5-3-4-6-7/h3-6H2,1-2H3 | CC1(C)CCCC1 | 3.85944 | 2.16237 | 2.07352 | 0.0504 | 73.18 | -0.2969 | 0.0719 | 0.3689 | 796.1568 | 0.195833 | -275.012535 | -275.004678 | -275.003734 | -275.044138 | 30.228 |
InChI=1S/C6H12O/c1-6(2)4-3-5-7-6/h3-5H2,1-2H3 | CC1(C)CCCO1 | 3.95366 | 2.28628 | 2.17199 | 1.4135 | 66.79 | -0.2381 | 0.0787 | 0.3168 | 749.0613 | 0.171716 | -310.94019 | -310.932627 | -310.931683 | -310.971715 | 28.7 |
InChI=1S/C6H12O/c1-6(2)3-4-7-5-6/h3-5H2,1-2H3 | CC1(C)CCOC1 | 4.03703 | 2.21795 | 2.1344 | 1.4972 | 66.33 | -0.2434 | 0.075 | 0.3184 | 751.5983 | 0.17205 | -310.932716 | -310.925095 | -310.924151 | -310.964626 | 28.45 |
InChI=1S/C5H10O2/c1-5(2)3-6-4-7-5/h3-4H2,1-2H3 | CC1(C)COCO1 | 4.16709 | 2.34578 | 2.25403 | 1.2671 | 59.62 | -0.2499 | 0.0829 | 0.3328 | 702.565 | 0.147852 | -346.863396 | -346.856044 | -346.855099 | -346.894725 | 27.023 |
InChI=1S/C5H10O2/c1-5(2)6-3-4-7-5/h3-4H2,1-2H3 | CC1(C)OCCO1 | 4.10869 | 2.42389 | 2.32418 | 0.7558 | 59.97 | -0.2478 | 0.0851 | 0.3329 | 696.107 | 0.147486 | -346.868661 | -346.861257 | -346.860313 | -346.900146 | 27.271 |
InChI=1S/C6H12O/c1-6(7)4-2-3-5-6/h7H,2-5H2,1H3 | CC1(O)CCCC1 | 4.04236 | 2.23226 | 2.08954 | 1.2861 | 66.51 | -0.2594 | 0.068 | 0.3274 | 754.8611 | 0.172177 | -310.94266 | -310.935106 | -310.934161 | -310.974251 | 29.035 |
InChI=1S/C5H10O2/c1-5(6)2-3-7-4-5/h6H,2-4H2,1H3/t5-/m1/s1 | CC1(O)CCOC1 | 4.14556 | 2.26051 | 2.13614 | 1.1467 | 59.29 | -0.2458 | 0.0683 | 0.3141 | 713.3081 | 0.14846 | -346.859213 | -346.851913 | -346.850969 | -346.890853 | 27.268 |
InChI=1S/C5H10O2/c1-5(2)3(6)4(5)7/h3-4,6-7H,1-2H3/t3-,4+ | CC1(C)C(O)C1O | 3.39543 | 2.24911 | 2.0787 | 1.9606 | 60.43 | -0.2271 | 0.0562 | 0.2832 | 750.2223 | 0.146016 | -346.833711 | -346.825409 | -346.824464 | -346.865542 | 30.591 |
InChI=1S/C4H8O3/c1-4(7)2(5)3(4)6/h2-3,5-7H,1H3/t2-,3+,4+ | CC1(O)C(O)C1O | 3.43041 | 2.30436 | 2.1097 | 0.9839 | 53.19 | -0.2236 | 0.0508 | 0.2745 | 707.3996 | 0.122297 | -382.757521 | -382.749529 | -382.748585 | -382.788967 | 29.487 |
InChI=1S/C7H14/c1-5-6(2)7(5,3)4/h5-6H,1-4H3/t5-,6+ | CC1C(C)C1(C)C | 2.97117 | 2.21615 | 1.91778 | 0.0569 | 74.93 | -0.2497 | 0.0827 | 0.3324 | 856.5319 | 0.192745 | -274.986857 | -274.977725 | -274.976781 | -275.019484 | 33.607 |
InChI=1S/C6H12O/c1-4-5(2)6(4,3)7/h4-5,7H,1-3H3/t4-,5+,6+ | CC1C(C)C1(C)O | 3.01164 | 2.26872 | 1.94217 | 1.3601 | 67.7 | -0.2379 | 0.0772 | 0.3152 | 813.2486 | 0.169222 | -310.91227 | -310.903513 | -310.902569 | -310.944426 | 32.405 |
InChI=1S/C6H12O/c1-4-5(7)6(4,2)3/h4-5,7H,1-3H3/t4-,5+/m0/s1 | CC1C(O)C1(C)C | 3.16552 | 2.2371 | 1.99418 | 1.2775 | 67.65 | -0.2382 | 0.0724 | 0.3106 | 802.745 | 0.16932 | -310.911364 | -310.902599 | -310.901655 | -310.943551 | 32.236 |
InChI=1S/C5H10O2/c1-3-4(6)5(3,2)7/h3-4,6-7H,1-2H3/t3-,4+,5+/m0/s1 | CC1C(O)C1(C)O | 3.18001 | 2.31112 | 2.02665 | 1.0529 | 60.53 | -0.2404 | 0.0705 | 0.3109 | 758.5937 | 0.145588 | -346.836423 | -346.827969 | -346.827025 | -346.868312 | 31.098 |
InChI=1S/C6H13N/c1-5-6(2,3)7(5)4/h5H,1-4H3/t5-,7?/m1/s1 | CC1N(C)C1(C)C | 3.15608 | 2.26253 | 2.0059 | 1.2476 | 71.72 | -0.2097 | 0.082 | 0.2917 | 819.6085 | 0.180715 | -291.021574 | -291.012519 | -291.011574 | -291.054234 | 32.877 |
InChI=1S/C6H4O/c1-3-5-6(7)4-2/h1-2H,5H2 | O=C(CC#C)C#C | 8.90113 | 1.44646 | 1.25373 | 2.9432 | 59.98 | -0.267 | -0.0641 | 0.2029 | 873.4893 | 0.074543 | -306.056425 | -306.04892 | -306.047976 | -306.08835 | 25.907 |
InChI=1S/C5H3NO/c1-2-3-5(7)4-6/h1H,3H2 | O=C(CC#C)C#N | 8.92939 | 1.44957 | 1.25662 | 3.0728 | 54.62 | -0.2896 | -0.0944 | 0.1953 | 851.5448 | 0.063906 | -322.155306 | -322.148109 | -322.147165 | -322.187003 | 24.092 |
InChI=1S/C5H3NO/c1-2-5(7)3-4-6/h1H,3H2 | O=C(CC#N)C#C | 8.95139 | 1.45747 | 1.26307 | 5.8999 | 54.85 | -0.2937 | -0.0832 | 0.2104 | 846.9512 | 0.064294 | -322.161948 | -322.154824 | -322.15388 | -322.193705 | 23.798 |
InChI=1S/C4H2N2O/c5-2-1-4(7)3-6/h1H2 | O=C(CC#N)C#N | 8.97408 | 1.46004 | 1.26545 | 2.5898 | 49.53 | -0.3277 | -0.1151 | 0.2126 | 825.6378 | 0.053602 | -338.257996 | -338.25117 | -338.250226 | -338.289512 | 22.051 |
InChI=1S/C5H4O2/c1-2-3-5(7)4-6/h1,4H,3H2 | O=CC(=O)CC#C | 6.73046 | 1.56457 | 1.27919 | 0.572 | 53.76 | -0.2571 | -0.1038 | 0.1533 | 848.8185 | 0.074512 | -343.232602 | -343.225157 | -343.224213 | -343.264881 | 24.902 |
InChI=1S/C4H3NO2/c5-2-1-4(7)3-6/h3H,1H2 | O=CC(=O)CC#N | 9.8734 | 1.36893 | 1.21113 | 4.818 | 49.13 | -0.2777 | -0.1201 | 0.1575 | 868.7572 | 0.063841 | -359.328735 | -359.321571 | -359.320626 | -359.360936 | 22.981 |
InChI=1S/C4H4N2O/c1-2-4(5)6-3-7/h1,3H,(H2,5,6,7) | N=C(NC=O)C#C | 7.97173 | 1.58911 | 1.32499 | 5.2935 | 57.62 | -0.2552 | -0.0515 | 0.2037 | 824.0097 | 0.07735 | -339.419688 | -339.412572 | -339.411628 | -339.451361 | 24.356 |
InChI=1S/C4H3NO2/c1-2-4(5)7-3-6/h1,3,5H | N=C(OC=O)C#C | 7.21285 | 1.56037 | 1.29131 | 4.1393 | 53.35 | -0.2861 | -0.0638 | 0.2223 | 833.2372 | 0.064516 | -359.297643 | -359.290682 | -359.289738 | -359.329189 | 23.293 |
InChI=1S/C3H2N2O2/c4-1-3(5)7-2-6/h2,5H | N=C(OC=O)C#N | 7.35474 | 1.55737 | 1.29328 | 2.7129 | 48.09 | -0.3102 | -0.0914 | 0.2188 | 812.3984 | 0.053821 | -375.394844 | -375.38817 | -375.387226 | -375.426275 | 21.512 |
InChI=1S/C3H4N4/c4-1-3(6)7-2-5/h2H,(H3,5,6,7) | N=CNC(=N)C#N | 7.00256 | 1.50522 | 1.23891 | 1.8946 | 58.92 | -0.2655 | -0.0703 | 0.1952 | 871.044 | 0.079516 | -335.632054 | -335.625156 | -335.624212 | -335.663291 | 23.481 |
InChI=1S/C4H4N2O/c1-2-4(7)6-3-5/h1,3H,(H2,5,6,7) | N=CNC(=O)C#C | 8.17957 | 1.59325 | 1.33351 | 5.1914 | 58.24 | -0.2549 | -0.0509 | 0.204 | 827.4768 | 0.077374 | -339.418028 | -339.410839 | -339.409895 | -339.449597 | 24.471 |
InChI=1S/C4H3NO2/c1-2-4(6)7-3-5/h1,3,5H | N=COC(=O)C#C | 7.41091 | 1.5729 | 1.29751 | 0.8115 | 54.23 | -0.2877 | -0.0682 | 0.2195 | 836.116 | 0.064727 | -359.297522 | -359.290584 | -359.28964 | -359.328928 | 23.195 |
InChI=1S/C3H2N2O2/c4-1-3(6)7-2-5/h2,5H | N=COC(=O)C#N | 7.44813 | 1.57744 | 1.30174 | 3.5985 | 48.87 | -0.3116 | -0.0961 | 0.2154 | 814.4597 | 0.054026 | -375.393636 | -375.386992 | -375.386048 | -375.424914 | 21.441 |
InChI=1S/C4H3NO2/c1-2-4(7)5-3-6/h1,3H,(H,5,6,7) | O=CNC(=O)C#C | 8.29503 | 1.59739 | 1.33945 | 5.7352 | 53.04 | -0.2656 | -0.067 | 0.1986 | 805.7211 | 0.064901 | -359.31705 | -359.310041 | -359.309097 | -359.34852 | 23.417 |
InChI=1S/C3H4N2O2/c4-3(1-6)5-2-7/h1-2H,(H2,4,5,7) | N=C(NC=O)C=O | 8.57841 | 1.50903 | 1.28329 | 4.8725 | 51.51 | -0.2619 | -0.0944 | 0.1674 | 835.7589 | 0.077378 | -376.595314 | -376.588335 | -376.58739 | -376.627013 | 23.163 |
InChI=1S/C3H3NO3/c4-3(1-5)7-2-6/h1-2,4H | N=C(OC=O)C=O | 9.34497 | 1.40531 | 1.22327 | 1.2731 | 46.63 | -0.285 | -0.1049 | 0.1802 | 858.8845 | 0.064513 | -396.475511 | -396.468528 | -396.467584 | -396.507758 | 22.248 |
InChI=1S/C3H5N3O/c4-2-6-3(5)1-7/h1-2H,(H3,4,5,6) | N=CNC(=N)C=O | 9.0332 | 1.35275 | 1.17656 | 1.1294 | 58.23 | -0.253 | -0.0891 | 0.1639 | 919.8704 | 0.090171 | -356.708234 | -356.701138 | -356.700194 | -356.739716 | 24.141 |
InChI=1S/C3H4N2O2/c4-2-5-3(7)1-6/h1-2H,(H2,4,5,7) | N=CNC(=O)C=O | 8.65446 | 1.51492 | 1.28924 | 6.2626 | 52.59 | -0.2514 | -0.0893 | 0.1621 | 841.7272 | 0.07707 | -376.588479 | -376.581318 | -376.580374 | -376.620363 | 23.53 |
InChI=1S/C3H3NO3/c4-2-7-3(6)1-5/h1-2,4H | N=COC(=O)C=O | 9.27822 | 1.42431 | 1.23476 | 2.0651 | 48.04 | -0.2804 | -0.1056 | 0.1748 | 862.1107 | 0.064543 | -396.470299 | -396.463344 | -396.4624 | -396.502059 | 22.343 |
InChI=1S/C3H3NO3/c5-1-3(7)4-2-6/h1-2H,(H,4,6,7) | O=CNC(=O)C=O | 8.8021 | 1.51495 | 1.2925 | 5.8384 | 47.28 | -0.2635 | -0.1036 | 0.1599 | 820.9676 | 0.064558 | -396.486463 | -396.479459 | -396.478515 | -396.51828 | 22.54 |
InChI=1S/C6H4O/c1-3-5-6(7)4-2/h2H,1H3 | CC#CC(=O)C#C | 5.42466 | 1.43284 | 1.14152 | 3.8542 | 65.61 | -0.266 | -0.0777 | 0.1883 | 974.7892 | 0.075189 | -306.067385 | -306.059513 | -306.058569 | -306.101713 | 25.629 |
InChI=1S/C5H3NO/c1-2-3-5(7)4-6/h1H3 | CC#CC(=O)C#N | 5.47598 | 1.4411 | 1.14904 | 5.2638 | 60.31 | -0.2983 | -0.1067 | 0.1917 | 950.1786 | 0.064536 | -322.167165 | -322.15959 | -322.158646 | -322.201365 | 23.824 |
InChI=1S/C5H4O2/c1-2-3-5(7)4-6/h4H,1H3 | CC#CC(=O)C=O | 7.48524 | 1.24204 | 1.07239 | 5.6058 | 59.26 | -0.2562 | -0.1058 | 0.1504 | 1,019.8921 | 0.074732 | -343.239068 | -343.231079 | -343.230135 | -343.274271 | 24.832 |
InChI=1S/C7H8/c1-4-6-7(3)5-2/h2,7H,1,3H3/t7-/m0/s1 | CC#CC(C)C#C | 4.63524 | 1.40461 | 1.1336 | 0.7609 | 71.21 | -0.2471 | 0.0411 | 0.2883 | 1,049.7488 | 0.121897 | -271.326117 | -271.317342 | -271.316398 | -271.360595 | 29.904 |
InChI=1S/C6H7N/c1-3-4-6(2)5-7/h6H,1-2H3/t6-/m1/s1 | CC#CC(C)C#N | 4.71246 | 1.41059 | 1.14126 | 4.1576 | 66.15 | -0.2669 | 0.0204 | 0.2873 | 1,024.0718 | 0.111627 | -287.433999 | -287.425591 | -287.424647 | -287.468115 | 27.836 |
InChI=1S/C5H6N2/c1-2-3-5(7)4-6/h5H,7H2,1H3/t5-/m1/s1 | CC#CC(N)C#N | 4.78166 | 1.41995 | 1.14805 | 5.0112 | 62.73 | -0.2613 | 0.0048 | 0.2661 | 999.9589 | 0.100789 | -303.472917 | -303.464624 | -303.463679 | -303.507239 | 27.312 |
InChI=1S/C6H6O/c1-3-5-6(7)4-2/h2,6-7H,1H3/t6-/m0/s1 | CC#CC(O)C#C | 4.77468 | 1.42045 | 1.14772 | 1.9816 | 64.01 | -0.2555 | 0.0123 | 0.2678 | 1,005.2562 | 0.098387 | -307.24543 | -307.23695 | -307.236006 | -307.279618 | 28.527 |
InChI=1S/C5H5NO/c1-2-3-5(7)4-6/h5,7H,1H3/t5-/m1/s1 | CC#CC(O)C#N | 4.85645 | 1.42722 | 1.15584 | 4.1824 | 59.11 | -0.2796 | -0.0099 | 0.2697 | 979.765 | 0.088005 | -323.351196 | -323.343089 | -323.342145 | -323.384893 | 26.523 |
InChI=1S/C6H8O/c1-3-4-6(2)5-7/h5-6H,1-2H3/t6-/m1/s1 | CC#CC(C)C=O | 4.88295 | 1.31865 | 1.09265 | 2.8947 | 67.12 | -0.2428 | -0.0256 | 0.2172 | 1,070.4587 | 0.12176 | -308.508254 | -308.499391 | -308.498446 | -308.544744 | 28.802 |
InChI=1S/C5H6O2/c1-2-3-5(7)4-6/h4-5,7H,1H3/t5-/m1/s1 | CC#CC(O)C=O | 5.94279 | 1.31105 | 1.15698 | 2.7775 | 59.52 | -0.255 | -0.0418 | 0.2133 | 1,001.7488 | 0.098575 | -344.431605 | -344.423381 | -344.422437 | -344.466028 | 26.937 |
InChI=1S/C7H8/c1-4-6-7(3)5-2/h1-2,7H,6H2,3H3/t7-/m1/s1 | CC(CC#C)C#C | 6.62583 | 1.42684 | 1.22993 | 0.1459 | 68.84 | -0.2592 | 0.0391 | 0.2983 | 942.8225 | 0.122016 | -271.319942 | -271.311759 | -271.310815 | -271.352034 | 29.706 |
InChI=1S/C6H7N/c1-3-4-6(2)5-7/h1,6H,4H2,2H3/t6-/m0/s1 | CC(CC#C)C#N | 6.6472 | 1.438 | 1.23912 | 3.5402 | 63.46 | -0.2807 | 0.0212 | 0.3019 | 916.1111 | 0.111784 | -287.427764 | -287.419937 | -287.418992 | -287.459696 | 27.602 |
InChI=1S/C6H7N/c1-3-6(2)4-5-7/h1,6H,4H2,2H3/t6-/m1/s1 | CC(CC#N)C#C | 6.64815 | 1.44006 | 1.23893 | 3.4211 | 63.59 | -0.2801 | 0.0192 | 0.2994 | 915.137 | 0.111784 | -287.427777 | -287.419963 | -287.419019 | -287.459713 | 27.582 |
InChI=1S/C5H6N2/c1-5(4-7)2-3-6/h5H,2H2,1H3/t5-/m0/s1 | CC(CC#N)C#N | 6.67352 | 1.45114 | 1.24798 | 0.6891 | 58.34 | -0.3343 | 0.0003 | 0.3346 | 888.8668 | 0.101478 | -303.533559 | -303.526088 | -303.525144 | -303.565337 | 25.55 |
InChI=1S/C5H6N2/c1-2-3-5(7)4-6/h1,5H,3,7H2/t5-/m0/s1 | NC(CC#C)C#N | 6.89864 | 1.43128 | 1.24299 | 2.3425 | 60.22 | -0.2691 | 0.0174 | 0.2865 | 901.0198 | 0.100805 | -303.468081 | -303.460314 | -303.45937 | -303.500018 | 27.234 |
InChI=1S/C5H6N2/c1-2-5(7)3-4-6/h1,5H,3,7H2/t5-/m1/s1 | NC(CC#N)C#C | 7.02872 | 1.46239 | 1.26086 | 3.1706 | 60.16 | -0.2606 | 0.012 | 0.2727 | 885.3082 | 0.100895 | -303.469082 | -303.461435 | -303.460491 | -303.500832 | 27.071 |
InChI=1S/C4H5N3/c5-2-1-4(7)3-6/h4H,1,7H2/t4-/m0/s1 | NC(CC#N)C#N | 7.03993 | 1.47308 | 1.26905 | 0.9885 | 54.96 | -0.2841 | -0.0074 | 0.2767 | 860.1507 | 0.09046 | -319.573727 | -319.566389 | -319.565445 | -319.605346 | 25.146 |
Subsets and Splits