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/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7) | CC(C)(C)C(N)=O | 3.26136 | 2.33804 | 1.95343 | 3.3918 | 63.51 | -0.2389 | 0.0359 | 0.2747 | 777.3008 | 0.157531 | -327.02501 | -327.015844 | -327.014899 | -327.058801 | 32.795 |
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) | CC(C)([NH3+])C([O-])=O | 3.31871 | 2.42975 | 2.02271 | 5.0399 | 56.21 | -0.2472 | 0.0241 | 0.2713 | 729.6326 | 0.13588 | -362.957353 | -362.949399 | -362.948455 | -362.989148 | 29.265 |
InChI=1S/C4H9NO2/c1-4(2,7)3(5)6/h7H,1-2H3,(H2,5,6) | CC(C)(O)C(N)=O | 3.38775 | 2.35583 | 1.99745 | 4.672 | 56.9 | -0.24 | 0.0336 | 0.2736 | 738.2224 | 0.133636 | -362.945802 | -362.936966 | -362.936022 | -362.978979 | 31.741 |
InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3 | CC(C)C(C)(C)C | 2.98694 | 2.14771 | 1.78753 | 0.0493 | 77.05 | -0.2968 | 0.0736 | 0.3704 | 897.8057 | 0.215354 | -276.202586 | -276.192913 | -276.191969 | -276.235995 | 36.54 |
InChI=1S/C6H14O/c1-5(2)6(3,4)7/h5,7H,1-4H3 | CC(C)C(C)(C)O | 3.0668 | 2.21152 | 1.83806 | 1.3142 | 70.16 | -0.26 | 0.0673 | 0.3273 | 851.0397 | 0.192033 | -312.133805 | -312.124516 | -312.123572 | -312.16637 | 35.288 |
InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3/t5-/m1/s1 | CC(O)C(C)(C)C | 3.05647 | 2.20295 | 1.84239 | 1.4315 | 69.98 | -0.259 | 0.068 | 0.327 | 848.8521 | 0.192044 | -312.131841 | -312.122522 | -312.121578 | -312.164423 | 35.279 |
InChI=1S/C5H12O2/c1-4(6)5(2,3)7/h4,6-7H,1-3H3/t4-/m1/s1 | CC(O)C(C)(C)O | 3.14334 | 2.26158 | 1.89442 | 1.6833 | 63.11 | -0.2613 | 0.0648 | 0.3261 | 803.23 | 0.168225 | -348.061993 | -348.052811 | -348.051867 | -348.094469 | 34.301 |
InChI=1S/C4H8N2O/c1-3(5)6-4(2)7/h1-2H3,(H2,5,6,7) | CC(=N)NC(C)=O | 5.39663 | 1.7612 | 1.35024 | 5.0811 | 59.77 | -0.2441 | -0.011 | 0.2331 | 882.3031 | 0.123971 | -341.886521 | -341.878277 | -341.877333 | -341.920548 | 27.919 |
InChI=1S/C3H7N3O/c1-2(4)6-3(5)7/h1H3,(H4,4,5,6,7) | CC(=N)NC(N)=O | 5.61461 | 1.79045 | 1.37102 | 5.6702 | 56.17 | -0.2454 | 0.0094 | 0.2548 | 846.5743 | 0.113783 | -357.949026 | -357.941268 | -357.940324 | -357.980991 | 27.526 |
InChI=1S/C4H7NO2/c1-3(5)7-4(2)6/h5H,1-2H3 | CC(=N)OC(C)=O | 5.12958 | 1.82838 | 1.62036 | 2.203 | 55.55 | -0.2761 | -0.008 | 0.2681 | 802.9087 | 0.110816 | -361.758902 | -361.750809 | -361.749864 | -361.792213 | 26.97 |
InChI=1S/C3H6N2O2/c1-2(4)7-3(5)6/h4H,1H3,(H2,5,6) | CC(=N)OC(N)=O | 5.54577 | 1.92748 | 1.4431 | 4.0603 | 52.65 | -0.2671 | -0.0025 | 0.2646 | 798.185 | 0.100727 | -377.829134 | -377.821606 | -377.820662 | -377.861613 | 26.077 |
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 | CC(=O)CC(C)=O | 4.10896 | 1.96497 | 1.54732 | 1.4832 | 58.71 | -0.2492 | -0.0424 | 0.2068 | 819.2534 | 0.121652 | -345.700085 | -345.691786 | -345.690842 | -345.733546 | 28.109 |
InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7) | CC(=O)CC(N)=O | 5.19895 | 1.74247 | 1.38065 | 2.5427 | 55.21 | -0.2461 | -0.0319 | 0.2142 | 848.6613 | 0.111856 | -361.774979 | -361.767214 | -361.76627 | -361.807669 | 27.115 |
InChI=1S/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7) | CC(=O)NC(C)=O | 5.47524 | 1.74154 | 1.34345 | 5.8524 | 56.02 | -0.2424 | -0.0193 | 0.2232 | 875.003 | 0.110956 | -361.779217 | -361.770918 | -361.769974 | -361.812848 | 27.395 |
InChI=1S/C3H7N3O/c1-2(7)6-3(4)5/h1H3,(H4,4,5,6,7) | CC(=O)NC(N)=N | 5.5419 | 1.84966 | 1.40223 | 0.6907 | 57.44 | -0.2297 | -0.0025 | 0.2272 | 831.5653 | 0.113594 | -357.951284 | -357.9435 | -357.942555 | -357.984165 | 27.304 |
InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7) | CC(=O)NC(N)=O | 5.68971 | 1.76256 | 1.37597 | 6.0988 | 52.35 | -0.2467 | -0.004 | 0.2427 | 837.6449 | 0.100878 | -377.842223 | -377.834389 | -377.833445 | -377.874949 | 26.787 |
InChI=1S/C2H6N2.CO2/c1-2(3)4;2-1-3/h1,3-4H2; | NC(=[NH2+])CC([O-])=O | 4.45898 | 1.29871 | 1.11497 | 0.6587 | 52.49 | -0.1945 | 0.0443 | 0.2387 | 1,015.4306 | 0.099507 | -377.830859 | -377.821977 | -377.821033 | -377.866584 | 28.935 |
InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7) | NC(=O)CC(N)=O | 5.24232 | 1.81227 | 1.43005 | 3.3056 | 51.31 | -0.2438 | 0.0098 | 0.2536 | 801.7128 | 0.101907 | -377.848074 | -377.840535 | -377.839591 | -377.880298 | 26.616 |
InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) | NC(=O)NC(N)=O | 5.89401 | 1.77448 | 1.42578 | 5.8161 | 48.57 | -0.2545 | 0.0149 | 0.2695 | 798.2635 | 0.090779 | -393.905418 | -393.898035 | -393.897091 | -393.937268 | 26.151 |
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 | CC(C)CC(C)=O | 4.73278 | 1.48466 | 1.31265 | 2.4533 | 67.94 | -0.2422 | -0.0085 | 0.2337 | 1,002.4251 | 0.168505 | -310.955296 | -310.946184 | -310.94524 | -310.98921 | 31.985 |
InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7) | CC(C)CC(N)=O | 4.79558 | 1.49909 | 1.38222 | 3.3356 | 64.34 | -0.2438 | 0.0346 | 0.2784 | 953.6413 | 0.158321 | -327.026688 | -327.017676 | -327.016732 | -327.060725 | 31.641 |
InChI=1S/C5H11NO/c1-4(2)6-5(3)7/h4H,1-3H3,(H,6,7) | CC(C)NC(C)=O | 4.6446 | 1.45012 | 1.43132 | 3.4322 | 65.8 | -0.2393 | 0.0393 | 0.2786 | 972.5251 | 0.157934 | -327.026488 | -327.017308 | -327.016364 | -327.062373 | 31.389 |
InChI=1S/C4H10N2O/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7) | CC(C)NC(N)=O | 4.85105 | 1.59183 | 1.41258 | 3.3841 | 61.44 | -0.2412 | 0.0598 | 0.301 | 918.228 | 0.147968 | -343.087962 | -343.079469 | -343.078525 | -343.120797 | 30.706 |
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 | CC(C)OC(C)=O | 4.72316 | 1.68356 | 1.45841 | 1.851 | 61.37 | -0.2644 | 0.0201 | 0.2846 | 906.2239 | 0.145537 | -346.908492 | -346.899733 | -346.898788 | -346.942268 | 30.038 |
InChI=1S/C4H9NO2/c1-3(2)7-4(5)6/h3H,1-2H3,(H2,5,6) | CC(C)OC(N)=O | 4.87307 | 1.71279 | 1.48636 | 2.2997 | 57.6 | -0.2643 | 0.0599 | 0.3242 | 869.2448 | 0.135443 | -362.972786 | -362.964484 | -362.96354 | -363.005362 | 29.57 |
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 | CC([NH3+])CC([O-])=O | 5.02567 | 1.67693 | 1.32561 | 6.4355 | 57.38 | -0.246 | 0.0311 | 0.2771 | 893.6488 | 0.137025 | -362.957295 | -362.94969 | -362.948746 | -362.98903 | 27.757 |
InChI=1S/C5H10O2/c1-4(6)3-5(2)7/h4,6H,3H2,1-2H3/t4-/m1/s1 | CC(O)CC(C)=O | 4.5272 | 1.62205 | 1.39604 | 3.5646 | 61.19 | -0.2379 | -0.0081 | 0.2299 | 917.6721 | 0.145363 | -346.87926 | -346.870545 | -346.869601 | -346.912809 | 30.598 |
InChI=1S/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7)/t3-/m1/s1 | CC(O)CC(N)=O | 5.33936 | 1.64693 | 1.31797 | 4.7725 | 57.81 | -0.2486 | 0.0191 | 0.2677 | 901.9055 | 0.135762 | -362.958208 | -362.94998 | -362.949036 | -362.990904 | 29.418 |
InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) | C[NH+](C)CC([O-])=O | 5.07689 | 1.59409 | 1.52644 | 5.0268 | 57.61 | -0.2454 | 0.0192 | 0.2646 | 863.0532 | 0.136073 | -362.937518 | -362.929719 | -362.928774 | -362.969586 | 27.655 |
InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3 | CC(C)CC(C)C | 4.07049 | 1.34846 | 1.28363 | 0.0889 | 77.99 | -0.2993 | 0.0791 | 0.3784 | 1,110.9484 | 0.216054 | -276.20592 | -276.196248 | -276.195304 | -276.240153 | 35.464 |
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m1/s1 | CC(C)CC(C)O | 4.32241 | 1.38154 | 1.30878 | 1.3628 | 71.24 | -0.2617 | 0.0712 | 0.3329 | 1,057.3976 | 0.192564 | -312.132858 | -312.123425 | -312.122481 | -312.166682 | 34.288 |
InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3 | CC(C)OC(C)C | 4.06437 | 1.54353 | 1.36761 | 1.0249 | 71.72 | -0.2419 | 0.0805 | 0.3224 | 1,021.1314 | 0.191749 | -312.131398 | -312.121927 | -312.120983 | -312.165172 | 34.217 |
InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3/t4-,5-/m1/s1 | CC(O)CC(C)O | 4.54798 | 1.37242 | 1.35519 | 0.5234 | 64.36 | -0.2526 | 0.0745 | 0.3271 | 1,009.7692 | 0.169012 | -348.060054 | -348.050872 | -348.049928 | -348.093433 | 33.159 |
InChI=1S/C5H9NO/c1-5(2)3-4(6)7-5/h6H,3H2,1-2H3 | CC1(C)CC(=N)O1 | 5.12285 | 1.99541 | 1.88873 | 3.0346 | 62.19 | -0.257 | 0.0325 | 0.2895 | 753.875 | 0.13577 | -325.793945 | -325.786706 | -325.785761 | -325.824817 | 27.264 |
InChI=1S/C6H10O/c1-6(2)3-5(7)4-6/h3-4H2,1-2H3 | CC1(C)CC(=O)C1 | 4.92901 | 1.86219 | 1.77689 | 2.9233 | 64.37 | -0.2386 | -0.0171 | 0.2215 | 792.7756 | 0.146177 | -309.738198 | -309.730638 | -309.729694 | -309.769847 | 28.491 |
InChI=1S/C5H9NO/c1-5(2)3-4(7)6-5/h3H2,1-2H3,(H,6,7) | CC1(C)CC(=O)N1 | 5.16316 | 1.91285 | 1.81172 | 3.9727 | 61.35 | -0.2442 | 0.04 | 0.2842 | 767.4844 | 0.135678 | -325.812885 | -325.805432 | -325.804488 | -325.844193 | 27.847 |
InChI=1S/C5H8O2/c1-5(2)3-4(6)7-5/h3H2,1-2H3 | CC1(C)CC(=O)O1 | 5.1632 | 2.0099 | 1.89504 | 4.3041 | 57.07 | -0.2696 | 0.015 | 0.2846 | 734.218 | 0.123755 | -345.698757 | -345.691694 | -345.69075 | -345.729482 | 26.255 |
InChI=1S/C5H8O2/c1-5(7)2-4(6)3-5/h7H,2-3H2,1H3 | CC1(O)CC(=O)C1 | 5.15746 | 1.88265 | 1.80689 | 3.2015 | 57.32 | -0.2398 | -0.0195 | 0.2203 | 748.7937 | 0.122494 | -345.664882 | -345.657621 | -345.656677 | -345.695982 | 27.38 |
InChI=1S/C6H12O/c1-6(2)3-5(7)4-6/h5,7H,3-4H2,1-2H3 | CC1(C)CC(O)C1 | 4.77422 | 1.7673 | 1.65623 | 1.5303 | 67.01 | -0.2539 | 0.0746 | 0.3286 | 850.7327 | 0.170464 | -310.915653 | -310.907707 | -310.906762 | -310.947014 | 30.604 |
InChI=1S/C5H10O2/c1-5(7)2-4(6)3-5/h4,6-7H,2-3H2,1H3/t4-,5- | CC1(O)CC(O)C1 | 4.55793 | 2.06467 | 1.86807 | 0.459 | 60.22 | -0.2499 | 0.0765 | 0.3264 | 750.1018 | 0.146823 | -346.843297 | -346.835676 | -346.834732 | -346.87426 | 29.349 |
InChI=1S/C7H14/c1-6-4-7(2,3)5-6/h6H,4-5H2,1-3H3 | CC1CC(C)(C)C1 | 4.65341 | 1.75304 | 1.64537 | 0.0846 | 74.65 | -0.2778 | 0.0823 | 0.36 | 900.4961 | 0.19399 | -274.991042 | -274.982821 | -274.981877 | -275.022667 | 31.76 |
InChI=1S/C6H12O/c1-5-4-6(2,3)7-5/h5H,4H2,1-3H3/t5-/m0/s1 | CC1CC(C)(C)O1 | 4.6764 | 1.94559 | 1.79366 | 1.5121 | 67.47 | -0.2383 | 0.0836 | 0.3219 | 825.052 | 0.169811 | -310.923406 | -310.9153 | -310.914355 | -310.955303 | 30.357 |
InChI=1S/C6H12O/c1-5-3-6(2,7)4-5/h5,7H,3-4H2,1-2H3/t5-,6+ | CC1CC(C)(O)C1 | 4.892 | 1.76411 | 1.66978 | 1.3766 | 67.58 | -0.2514 | 0.0746 | 0.3259 | 856.6259 | 0.170224 | -310.919833 | -310.911834 | -310.910889 | -310.951299 | 30.706 |
InChI=1S/C5H11NO/c1-5(7)3-6(2)4-5/h7H,3-4H2,1-2H3 | CN1CC(C)(O)C1 | 5.10299 | 1.83499 | 1.73871 | 1.9153 | 64.99 | -0.2066 | 0.0692 | 0.2757 | 820.2803 | 0.158373 | -326.95054 | -326.942603 | -326.941659 | -326.982019 | 29.667 |
InChI=1S/C7H14/c1-6(2)5-7(6,3)4/h5H2,1-4H3 | CC1(C)CC1(C)C | 3.28838 | 2.39996 | 1.82774 | 0.0814 | 74.94 | -0.2509 | 0.0809 | 0.3318 | 835.5467 | 0.192548 | -274.987245 | -274.978314 | -274.97737 | -275.019388 | 33.779 |
InChI=1S/C6H12O/c1-5(2)4-6(5,3)7/h7H,4H2,1-3H3/t6-/m0/s1 | CC1(C)CC1(C)O | 3.37392 | 2.47593 | 1.88821 | 1.2791 | 67.97 | -0.245 | 0.0744 | 0.3194 | 787.4978 | 0.168889 | -310.914919 | -310.906297 | -310.905353 | -310.94668 | 32.639 |
InChI=1S/C6H12O/c1-5(2)6(3,4)7-5/h1-4H3 | CC1(C)OC1(C)C | 3.51238 | 2.46136 | 1.81731 | 1.7675 | 67.71 | -0.2522 | 0.0838 | 0.3359 | 802.5634 | 0.167838 | -310.922181 | -310.913076 | -310.912132 | -310.95539 | 32.657 |
InChI=1S/C5H10O2/c1-4(6)3-5(4,2)7/h6-7H,3H2,1-2H3/t4-,5+ | CC1(O)CC1(C)O | 3.47856 | 2.53836 | 1.94725 | 2.4283 | 60.54 | -0.2293 | 0.0617 | 0.2909 | 740.7324 | 0.14533 | -346.842529 | -346.834332 | -346.833388 | -346.873856 | 31.223 |
InChI=1S/C7H12/c1-6-3-7(2,4-6)5-6/h3-5H2,1-2H3/t6-,7+ | CC12CC(C)(C1)C2 | 5.79088 | 1.95367 | 1.95357 | 0.0002 | 72.52 | -0.2901 | 0.0963 | 0.3864 | 782.4631 | 0.171694 | -273.7519 | -273.744793 | -273.743848 | -273.78222 | 28.159 |
InChI=1S/C6H10O/c1-5-3-6(2,4-5)7-5/h3-4H2,1-2H3/t5-,6+ | CC12CC(C)(C1)O2 | 5.90647 | 2.07072 | 2.06618 | 1.6818 | 65.18 | -0.2268 | 0.1023 | 0.329 | 731.1213 | 0.146912 | -309.670613 | -309.663553 | -309.662609 | -309.700944 | 27.348 |
InChI=1S/C6H10O/c1-5-2-6(7,3-5)4-5/h7H,2-4H2,1H3/t5-,6- | CC12CC(O)(C1)C2 | 5.90199 | 2.00364 | 1.99953 | 1.4144 | 64.77 | -0.2546 | 0.0833 | 0.3379 | 730.5993 | 0.148237 | -309.678595 | -309.671798 | -309.670854 | -309.708628 | 26.957 |
InChI=1S/C5H8O2/c6-4-1-5(7,2-4)3-4/h6-7H,1-3H2/t4-,5+ | OC12CC(O)(C1)C2 | 6.02667 | 2.05106 | 2.04718 | 1.2552 | 57.1 | -0.251 | 0.0715 | 0.3224 | 680.1462 | 0.124842 | -345.602096 | -345.595662 | -345.594718 | -345.63177 | 25.692 |
InChI=1S/C7H8/c1-5-7(3,4)6-2/h1-2H,3-4H3 | CC(C)(C#C)C#C | 3.30736 | 2.21172 | 1.85995 | 0.6206 | 68.3 | -0.2614 | 0.033 | 0.2944 | 776.0986 | 0.121207 | -271.316064 | -271.307761 | -271.306817 | -271.347683 | 30.83 |
InChI=1S/C6H7N/c1-4-6(2,3)5-7/h1H,2-3H3 | CC(C)(C#C)C#N | 3.32117 | 2.23872 | 1.88754 | 3.8233 | 63.13 | -0.2851 | 0.0117 | 0.2967 | 752.5708 | 0.110973 | -287.423372 | -287.415424 | -287.41448 | -287.454826 | 28.717 |
InChI=1S/C5H6N2/c1-5(2,3-6)4-7/h1-2H3 | CC(C)(C#N)C#N | 3.35412 | 2.25246 | 1.91282 | 4.3801 | 58.13 | -0.3385 | -0.0115 | 0.327 | 730.2332 | 0.10053 | -303.527274 | -303.519632 | -303.518688 | -303.5586 | 26.766 |
InChI=1S/C5H6N2/c1-3-5(2,7)4-6/h1H,7H2,2H3/t5-/m1/s1 | CC(N)(C#C)C#N | 3.37268 | 2.28179 | 1.89625 | 2.6809 | 59.91 | -0.2758 | 0.0038 | 0.2797 | 730.7362 | 0.099999 | -303.465315 | -303.457504 | -303.45656 | -303.496644 | 28.245 |
InChI=1S/C4H5N3/c1-4(7,2-5)3-6/h7H2,1H3 | CC(N)(C#N)C#N | 3.40903 | 2.29626 | 1.91973 | 3.8645 | 54.94 | -0.298 | -0.0195 | 0.2785 | 708.824 | 0.089471 | -319.568017 | -319.560507 | -319.559563 | -319.599209 | 26.349 |
InChI=1S/C6H6O/c1-4-6(3,7)5-2/h1-2,7H,3H3 | CC(O)(C#C)C#C | 3.3874 | 2.29011 | 1.87065 | 1.0521 | 61.3 | -0.2672 | 0.0117 | 0.2789 | 737.3929 | 0.097446 | -307.238995 | -307.230949 | -307.230004 | -307.270448 | 29.569 |
InChI=1S/C5H5NO/c1-3-5(2,7)4-6/h1,7H,2H3/t5-/m1/s1 | CC(O)(C#C)C#N | 3.4075 | 2.31772 | 1.89688 | 3.2896 | 56.29 | -0.2965 | -0.0101 | 0.2864 | 714.3287 | 0.087111 | -323.3444 | -323.336715 | -323.335771 | -323.375674 | 27.481 |
InChI=1S/C4H4N2O/c1-4(7,2-5)3-6/h7H,1H3 | CC(O)(C#N)C#N | 3.45021 | 2.32903 | 1.91981 | 2.7538 | 51.46 | -0.3385 | -0.0345 | 0.304 | 692.7131 | 0.076558 | -339.445855 | -339.438488 | -339.437544 | -339.476973 | 25.572 |
InChI=1S/C6H8O/c1-4-6(2,3)5-7/h1,5H,2-3H3 | CC(C)(C=O)C#C | 3.51331 | 2.10401 | 1.86928 | 2.2331 | 63.47 | -0.2515 | -0.0302 | 0.2213 | 766.8706 | 0.121148 | -308.499105 | -308.490761 | -308.489817 | -308.531342 | 29.677 |
InChI=1S/C5H7NO/c1-5(2,3-6)4-7/h4H,1-2H3 | CC(C)(C=O)C#N | 3.62044 | 2.08234 | 1.88533 | 2.9908 | 58.2 | -0.2771 | -0.0513 | 0.2257 | 745.6848 | 0.110848 | -324.605178 | -324.597169 | -324.596225 | -324.637255 | 27.643 |
InChI=1S/C5H6O2/c1-3-5(2,7)4-6/h1,4,7H,2H3/t5-/m0/s1 | CC(O)(C=O)C#C | 3.39236 | 2.26298 | 1.92411 | 2.8796 | 56.49 | -0.2561 | -0.0403 | 0.2158 | 722.6594 | 0.097041 | -344.421383 | -344.413132 | -344.412188 | -344.453615 | 28.719 |
InChI=1S/C4H5NO2/c1-4(7,2-5)3-6/h3,7H,1H3/t4-/m0/s1 | CC(O)(C=O)C#N | 2.95291 | 2.68369 | 1.95679 | 3.7367 | 51.27 | -0.2775 | -0.0577 | 0.2198 | 693.407 | 0.086816 | -360.524422 | -360.51665 | -360.515706 | -360.556462 | 26.498 |
InChI=1S/C5H8O2/c1-5(2,3-6)4-7/h3-4H,1-2H3 | CC(C)(C=O)C=O | 3.06241 | 2.40041 | 1.92733 | 3.471 | 57.71 | -0.2517 | -0.0369 | 0.2149 | 745.2339 | 0.120988 | -345.676743 | -345.668356 | -345.667412 | -345.709618 | 28.519 |
InChI=1S/C4H6O3/c1-4(7,2-5)3-6/h2-3,7H,1H3 | CC(O)(C=O)C=O | 3.73099 | 2.16435 | 1.92815 | 0.8963 | 51.49 | -0.2616 | -0.0689 | 0.1927 | 709.9145 | 0.097882 | -381.60777 | -381.600052 | -381.599107 | -381.639582 | 26.757 |
InChI=1S/C6H10O/c1-4-6(2,3)5-7/h1,7H,5H2,2-3H3 | CC(C)(CO)C#C | 3.943 | 1.84396 | 1.74441 | 1.2828 | 65.86 | -0.2602 | 0.0525 | 0.3127 | 820.2194 | 0.145036 | -309.68579 | -309.676922 | -309.675978 | -309.718145 | 32.249 |
InChI=1S/C5H9NO/c1-5(2,3-6)4-7/h7H,4H2,1-2H3 | CC(C)(CO)C#N | 3.9473 | 1.8662 | 1.76828 | 3.7159 | 60.69 | -0.288 | 0.0337 | 0.3217 | 795.2124 | 0.134838 | -325.794624 | -325.786111 | -325.785167 | -325.826809 | 30.144 |
InChI=1S/C4H9N3/c1-4(7,2-5)3-6/h2,5,7H2,1H3/t4-/m1/s1 | CC(N)(CN)C#N | 4.00867 | 1.86804 | 1.75871 | 4.8411 | 60.78 | -0.25 | 0.0323 | 0.2824 | 796.8074 | 0.136974 | -321.958604 | -321.950266 | -321.949322 | -321.990496 | 30.27 |
InChI=1S/C4H8N2O/c1-4(6,2-5)3-7/h7H,3,6H2,1H3/t4-/m0/s1 | CC(N)(CO)C#N | 4.10478 | 1.87853 | 1.77854 | 2.6311 | 57.56 | -0.2773 | 0.0215 | 0.2988 | 771.8633 | 0.124743 | -341.843027 | -341.835087 | -341.834143 | -341.874568 | 28.898 |
InChI=1S/C4H8N2O/c1-4(7,2-5)3-6/h7H,2,5H2,1H3/t4-/m1/s1 | CC(O)(CN)C#N | 4.15926 | 1.89126 | 1.76673 | 5.7183 | 57.27 | -0.271 | 0.0247 | 0.2957 | 777.5164 | 0.124491 | -341.841438 | -341.833463 | -341.832519 | -341.873087 | 28.987 |
InChI=1S/C5H8O2/c1-3-5(2,7)4-6/h1,6-7H,4H2,2H3/t5-/m0/s1 | CC(O)(CO)C#C | 4.2202 | 1.86552 | 1.76295 | 2.0516 | 58.82 | -0.2598 | 0.0281 | 0.2879 | 780.1821 | 0.121833 | -345.61476 | -345.606416 | -345.605472 | -345.646596 | 30.608 |
InChI=1S/C4H7NO2/c1-4(7,2-5)3-6/h6-7H,3H2,1H3/t4-/m0/s1 | CC(O)(CO)C#N | 4.17631 | 1.89972 | 1.77896 | 4.8329 | 53.77 | -0.2852 | 0.0128 | 0.298 | 757.2099 | 0.111582 | -361.71821 | -361.710311 | -361.709367 | -361.749815 | 28.405 |
InChI=1S/C7H12/c1-5-7(3,4)6-2/h1H,6H2,2-4H3 | CCC(C)(C)C#C | 3.78827 | 1.79974 | 1.69061 | 0.6494 | 72.99 | -0.2571 | 0.0621 | 0.3192 | 877.146 | 0.168729 | -273.761967 | -273.753003 | -273.752059 | -273.794445 | 33.384 |
InChI=1S/C6H11N/c1-4-6(2,3)5-7/h4H2,1-3H3 | CCC(C)(C)C#N | 3.79027 | 1.82065 | 1.7122 | 4.0456 | 67.68 | -0.3113 | 0.0438 | 0.3551 | 852.1125 | 0.158537 | -289.87152 | -289.862881 | -289.861937 | -289.903922 | 31.282 |
InChI=1S/C5H10N2/c1-3-5(2,7)4-6/h3,7H2,1-2H3/t5-/m1/s1 | CCC(C)(N)C#N | 3.87909 | 1.85138 | 1.72368 | 4.6215 | 64.23 | -0.2604 | 0.0314 | 0.2918 | 828.7651 | 0.147352 | -305.913756 | -305.905222 | -305.904277 | -305.945951 | 30.976 |
InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m0/s1 | CCC(C)(O)C#C | 4.01944 | 1.84116 | 1.71261 | 1.1577 | 65.99 | -0.2629 | 0.0382 | 0.3012 | 834.2194 | 0.144853 | -309.689486 | -309.680724 | -309.679779 | -309.721766 | 32.264 |
InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 | CCC(C)(O)C#N | 4.02273 | 1.86096 | 1.73085 | 3.3517 | 60.86 | -0.2984 | 0.0188 | 0.3172 | 810.387 | 0.134607 | -325.79684 | -325.788454 | -325.787509 | -325.82893 | 30.161 |
InChI=1S/C5H10N2/c1-5(2,4-6)7-3/h7H,1-3H3 | CNC(C)(C)C#N | 3.86656 | 1.89126 | 1.77921 | 4.2439 | 64.49 | -0.2392 | 0.0352 | 0.2745 | 817.5813 | 0.14703 | -305.90476 | -305.896212 | -305.895268 | -305.937107 | 30.736 |
InChI=1S/C6H10O/c1-5-6(2,3)7-4/h1H,2-4H3 | COC(C)(C)C#C | 3.92442 | 1.92056 | 1.8126 | 1.4882 | 66.27 | -0.2509 | 0.0464 | 0.2972 | 814.529 | 0.14436 | -309.673807 | -309.665 | -309.664056 | -309.706504 | 31.893 |
InChI=1S/C5H9NO/c1-5(2,4-6)7-3/h1-3H3 | COC(C)(C)C#N | 3.92107 | 1.945 | 1.83615 | 4.7434 | 61.07 | -0.2748 | 0.0267 | 0.3015 | 790.4069 | 0.134047 | -325.781398 | -325.772892 | -325.771948 | -325.814076 | 29.887 |
InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3 | CC(C)(CO)C=O | 3.37325 | 2.03221 | 1.77186 | 2.6858 | 60.3 | -0.2481 | -0.0231 | 0.2251 | 803.6117 | 0.145152 | -346.86454 | -346.855773 | -346.854829 | -346.897331 | 30.941 |
InChI=1S/C4H8O3/c1-4(7,2-5)3-6/h2,6-7H,3H2,1H3/t4-/m0/s1 | CC(O)(CO)C=O | 3.92303 | 1.94016 | 1.81986 | 3.0185 | 53.44 | -0.2529 | -0.0296 | 0.2233 | 761.0814 | 0.121563 | -382.793238 | -382.78478 | -382.783836 | -382.82601 | 29.559 |
InChI=1S/C6H12O/c1-4-6(2,3)5-7/h5H,4H2,1-3H3 | CCC(C)(C)C=O | 3.88855 | 1.74816 | 1.69232 | 2.64 | 67.66 | -0.2455 | -0.0172 | 0.2283 | 871.5557 | 0.16854 | -310.941861 | -310.932819 | -310.931874 | -310.975126 | 32.199 |
InChI=1S/C5H10O2/c1-3-5(2,7)4-6/h4,7H,3H2,1-2H3/t5-/m1/s1 | CCC(C)(O)C=O | 3.74016 | 1.89062 | 1.75707 | 2.8744 | 60.49 | -0.2497 | -0.0237 | 0.226 | 819.1713 | 0.144499 | -346.869041 | -346.860113 | -346.859169 | -346.902288 | 31.318 |
InChI=1S/C5H10O2/c1-5(2,4-6)7-3/h4H,1-3H3 | COC(C)(C)C=O | 4.31227 | 1.81143 | 1.78469 | 2.7111 | 60.58 | -0.2517 | -0.0256 | 0.2262 | 811.414 | 0.144209 | -346.857623 | -346.848665 | -346.847721 | -346.892209 | 30.81 |
InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3 | CC(C)(CO)CO | 4.34167 | 1.6366 | 1.63065 | 2.6199 | 63.41 | -0.2604 | 0.0669 | 0.3272 | 871.3942 | 0.168887 | -348.048844 | -348.039503 | -348.038559 | -348.08189 | 33.492 |
InChI=1S/C4H10O3/c1-4(7,2-5)3-6/h5-7H,2-3H2,1H3 | CC(O)(CO)CO | 4.62576 | 1.69979 | 1.66693 | 3.2052 | 56.14 | -0.2573 | 0.0541 | 0.3115 | 822.4301 | 0.146175 | -383.983835 | -383.975187 | -383.974242 | -384.016109 | 31.604 |
InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3 | CCC(C)(C)CC | 4.08658 | 1.55195 | 1.53869 | 0.0668 | 77.42 | -0.2984 | 0.0746 | 0.373 | 992.1533 | 0.216091 | -276.202384 | -276.192746 | -276.191802 | -276.235905 | 35.857 |
InChI=1S/C6H14O/c1-4-6(2,3)5-7/h7H,4-5H2,1-3H3 | CCC(C)(C)CO | 4.21306 | 1.59526 | 1.58608 | 1.3701 | 70.35 | -0.2634 | 0.071 | 0.3344 | 930.2807 | 0.19263 | -312.126404 | -312.116983 | -312.116038 | -312.159466 | 34.624 |
InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3 | CCC(C)(C)OC | 3.19752 | 2.02748 | 1.75763 | 1.0638 | 70.74 | -0.2456 | 0.0788 | 0.3244 | 886.066 | 0.191831 | -312.122563 | -312.113075 | -312.112131 | -312.156051 | 34.466 |
InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3 | CCC(C)(O)CC | 4.35126 | 1.60871 | 1.57457 | 1.3308 | 70.47 | -0.26 | 0.064 | 0.324 | 941.358 | 0.192392 | -312.134532 | -312.125143 | -312.124199 | -312.167545 | 34.75 |
InChI=1S/C5H12O2/c1-3-5(2,7)4-6/h6-7H,3-4H2,1-2H3/t5-/m1/s1 | CCC(C)(O)CO | 4.51654 | 1.65703 | 1.62312 | 2.265 | 63.37 | -0.2538 | 0.0618 | 0.3155 | 880.3669 | 0.169345 | -348.059242 | -348.050232 | -348.049288 | -348.091844 | 33.189 |
InChI=1S/C5H12O2/c1-5(2,4-6)7-3/h6H,4H2,1-3H3 | COC(C)(C)CO | 4.28212 | 1.71415 | 1.70186 | 0.3321 | 63.67 | -0.2468 | 0.071 | 0.3178 | 861.9668 | 0.168315 | -348.044714 | -348.035382 | -348.034438 | -348.077932 | 33.275 |
InChI=1S/C6H8O/c1-3-4-5-6(2)7/h5H2,1-2H3 | CC#CCC(C)=O | 8.48546 | 1.13674 | 1.02138 | 2.3414 | 66.31 | -0.2392 | -0.011 | 0.2282 | 1,140.7997 | 0.121157 | -308.518356 | -308.509288 | -308.508344 | -308.555292 | 29.102 |
InChI=1S/C5H7NO/c1-2-3-4-5(6)7/h4H2,1H3,(H2,6,7) | CC#CCC(N)=O | 8.34619 | 1.1606 | 1.04324 | 3.2208 | 62.34 | -0.2392 | 0.0298 | 0.269 | 1,094.28 | 0.111076 | -324.588239 | -324.579399 | -324.578455 | -324.624091 | 28.741 |
InChI=1S/C7H12/c1-4-5-6-7(2)3/h7H,6H2,1-3H3 | CC#CCC(C)C | 6.61698 | 1.09791 | 0.99391 | 0.1818 | 76.36 | -0.2402 | 0.0614 | 0.3016 | 1,231.6811 | 0.169126 | -273.77551 | -273.766097 | -273.765152 | -273.810315 | 32.46 |
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h6-7H,5H2,1-2H3/t6-/m1/s1 | CC#CCC(C)O | 6.86594 | 1.10196 | 0.99777 | 1.5386 | 68.81 | -0.2431 | 0.0613 | 0.3044 | 1,179.2053 | 0.145607 | -309.700675 | -309.691492 | -309.690548 | -309.735661 | 31.243 |
InChI=1S/C6H4O/c1-3-4-5-6(2)7/h1H,2H3 | CC(=O)C#CC#C | 10.17342 | 1.10755 | 1.00502 | 3.0502 | 71.03 | -0.2627 | -0.079 | 0.1837 | 1,072.1874 | 0.075267 | -306.080007 | -306.072425 | -306.071481 | -306.112041 | 25.723 |
InChI=1S/C5H3NO/c1-5(7)3-2-4-6/h1H3 | CC(=O)C#CC#N | 10.15779 | 1.10653 | 1.00403 | 3.6118 | 62.85 | -0.2917 | -0.1061 | 0.1856 | 1,047.2237 | 0.064928 | -322.175807 | -322.168583 | -322.167638 | -322.207693 | 23.6 |
Subsets and Splits