index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha 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 | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
128,373 | 2.73478 | 1.21171 | 0.84971 | 4.5598 | 71.63 | -0.2191 | 0.0135 | 0.2326 | 1,318.7107 | 0.135746 | -455.123672 | -455.114481 | -455.113537 | -455.158445 | 32.384 | CNC1=NOC=C1CO | CNc1nocc1CO | false | CCC1CCCC1CC | c1cnoc1 | 128.131 | 31.9725 | 0.2086 | 4 | 2 |
59,290 | 2.68724 | 1.43411 | 1.17158 | 2.6457 | 72.86 | -0.2203 | -0.0081 | 0.2123 | 1,104.4746 | 0.147712 | -439.130166 | -439.121488 | -439.120544 | -439.163619 | 32.926 | CC(O)C1C=CNC1=O | CC(O)C1C=CNC1=O | true | CC(C)C1CCCC1C | O=C1CC=CN1 | 127.143 | 32.4535 | -0.3731 | 2 | 2 |
27,212 | 3.51303 | 1.61139 | 1.11237 | 2.6882 | 76.71 | -0.1843 | -0.0143 | 0.17 | 1,018.2195 | 0.116005 | -416.853911 | -416.847175 | -416.846231 | -416.8849 | 26.654 | OC1=C2C=CCN2C=N1 | Oc1ncn2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cncn2C1 | 122.127 | 32.9258 | 0.6155 | 3 | 1 |
114,780 | 3.39866 | 1.3744 | 1.29809 | 2.7134 | 77.84 | -0.2246 | 0.0775 | 0.3021 | 1,075.1666 | 0.172882 | -403.095622 | -403.087992 | -403.087048 | -403.127711 | 30.134 | COC1CC2CN3C2C13 | COC1CC2CN3C2C13 | true | CCC1CC2CC3C1C23 | C1CC2C3C1CN23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
30,390 | 2.89323 | 1.39739 | 0.94781 | 4.6225 | 78.54 | -0.201 | -0.0081 | 0.1929 | 1,187.7527 | 0.125778 | -434.115691 | -434.107383 | -434.106439 | -434.149317 | 30.54 | CN=C1C=CNC(O)=N1 | CN=c1cc[nH]c(O)n1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]cn1 | 125.131 | 31.7395 | -0.3542 | 3 | 2 |
103,970 | 3.33311 | 1.17991 | 1.06683 | 2.332 | 82.41 | -0.2245 | 0.0629 | 0.2874 | 1,249.9369 | 0.192685 | -404.300643 | -404.291092 | -404.290148 | -404.334344 | 36.884 | CCC1(O)CC2C1N2C | CCC1(O)CC2C1N2C | true | CCC1(C)CC2C(C)C21 | C1CC2NC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
63,817 | 3.20693 | 1.54115 | 1.36354 | 0.7132 | 77.64 | -0.2277 | 0.0584 | 0.2861 | 1,029.3076 | 0.17038 | -403.072102 | -403.063965 | -403.06302 | -403.1042 | 32.59 | CC1(C)OC2C3CN3C12 | CC1(C)OC2C3CN3C21 | false | CC1(C)CC2C3CC3C21 | C1OC2C1N1CC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
35,881 | 2.2453 | 1.59487 | 1.11572 | 3.8883 | 73.75 | -0.2747 | 0.0167 | 0.2914 | 1,096.2755 | 0.124162 | -400.726307 | -400.71776 | -400.716816 | -400.760204 | 30.778 | C#CC1CCOC1C#N | C#CC1CCOC1C#N | true | CCC1CCCC1CC | C1CCOC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
23,825 | 3.99238 | 2.00968 | 1.33677 | 3.0208 | 53.38 | -0.272 | -0.1043 | 0.1677 | 792.3119 | 0.059882 | -454.713443 | -454.707377 | -454.706433 | -454.744297 | 21.883 | FC1=NC(=N)ON=C1 | N=c1nc(F)cno1 | false | CC1CCCC(C)C1 | N=c1nccno1 | 115.067 | 20.1107 | -0.31183 | 4 | 1 |
130,023 | 5.48244 | 1.38857 | 1.10823 | 6.5884 | 60.1 | -0.2574 | -0.0492 | 0.2082 | 963.2598 | 0.067638 | -484.822034 | -484.815706 | -484.814762 | -484.852613 | 24.275 | NC1=NC2=NON=C2O1 | Nc1nc2nonc2o1 | false | CC1CC2CCCC2C1 | c1nc2nonc2o1 | 126.075 | 26.2774 | -0.207 | 6 | 1 |
86,415 | 2.12805 | 1.88979 | 1.42815 | 2.4839 | 76.49 | -0.241 | 0.0711 | 0.3121 | 1,029.6185 | 0.184673 | -424.22214 | -424.214176 | -424.213232 | -424.254216 | 32.404 | CC1CC(O)C2CC1O2 | CC1CC(O)C2CC1O2 | true | CC1CC(C)C2CC1C2 | C1CC2CC(C1)O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
100,946 | 2.27815 | 0.99171 | 0.73998 | 1.1744 | 85.62 | -0.2439 | 0.0765 | 0.3203 | 1,626.3867 | 0.225823 | -426.61758 | -426.605666 | -426.604722 | -426.655036 | 42.483 | CCC(OC)C(C)CO | CCC(OC)C(C)CO | true | CCC(C)C(CC)CC | 132.203 | 37.3378 | 1.0398 | 2 | 1 | |
16,892 | 3.79686 | 1.82175 | 1.38991 | 1.8059 | 73.43 | -0.2332 | 0.0299 | 0.2631 | 930.7568 | 0.154812 | -347.811619 | -347.80437 | -347.803426 | -347.842915 | 28.133 | CC1=CCC2OC2C1 | CC1=CCC2OC2C1 | true | CC1CCC2CC2C1 | C1=CCC2OC2C1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
86,452 | 1.75908 | 1.59835 | 0.8931 | 1.6643 | 79.24 | -0.2377 | -0.0142 | 0.2235 | 1,321.5294 | 0.182567 | -424.269798 | -424.260661 | -424.259717 | -424.303515 | 35.055 | CC1CC(O)CC(=O)C1 | CC1CC(=O)CC(O)C1 | false | CC1CC(C)CC(C)C1 | O=C1CCCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
52,084 | 2.84327 | 1.10422 | 0.90271 | 5.4088 | 67.59 | -0.2669 | -0.0436 | 0.2233 | 1,272.5616 | 0.122112 | -475.018971 | -475.009917 | -475.008972 | -475.054122 | 31.222 | O=COCC1(CN1)C=O | O=COCC1(C=O)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 129.115 | 28.8137 | -1.2997 | 4 | 1 |
123,314 | 6.10615 | 0.96049 | 0.82994 | 5.392 | 84.32 | -0.2432 | -0.0496 | 0.1936 | 1,272.0655 | 0.076931 | -394.479119 | -394.471448 | -394.470504 | -394.51136 | 28.474 | C#CC1=NN=C(N1)C#C | C#Cc1nnc(C#C)[nH]1 | false | CCC1CCC(CC)C1 | c1nnc[nH]1 | 117.111 | 32.2527 | -0.2327 | 2 | 1 |
38,660 | 2.86089 | 1.72796 | 1.43332 | 0.2992 | 85.4 | -0.2333 | 0.0286 | 0.2619 | 1,001.5557 | 0.18659 | -349.969957 | -349.96294 | -349.961996 | -350.001135 | 29.596 | C1C2CC3C=CCC3C12 | C1=CC2CC3CC3C2C1 | false | C1CC2CC3CC3C2C1 | C1=CC2CC3CC3C2C1 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
1,377 | 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 | O=CNC(=O)C#C | C#CC(=O)NC=O | false | CCCC(C)CC | 97.073 | 23.0397 | -1.1078 | 2 | 1 | |
61,730 | 2.71432 | 0.75536 | 0.6086 | 4.749 | 78.09 | -0.2969 | -0.0647 | 0.2322 | 1,700.2582 | 0.098385 | -436.689229 | -436.679822 | -436.678877 | -436.725175 | 31.467 | CC(OC=O)C#CC#N | CC(C#CC#N)OC=O | false | CCCCC(C)CCC | 123.111 | 30 | 0.07488 | 3 | 0 | |
23,516 | 4.74255 | 1.33229 | 1.26624 | 1.8984 | 72.03 | -0.2387 | -0.0021 | 0.2366 | 982.0991 | 0.113637 | -416.659308 | -416.652848 | -416.651904 | -416.690159 | 26.115 | ON=C1C2C3C4C2C1N34 | ON=C1C2C3C1N1C2C31 | false | CCC1C2C3C1C1C2C31 | N=C1C2C3C1N1C2C31 | 122.127 | 29.4045 | -0.4888 | 3 | 1 |
62,450 | 3.37903 | 1.1616 | 1.1375 | 4.64 | 83.28 | -0.2726 | 0.0412 | 0.3138 | 1,180.3848 | 0.172683 | -366.036527 | -366.027907 | -366.026963 | -366.069694 | 32.65 | CC1(C#N)C2CCCC12 | CC1(C#N)C2CCCC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2C1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
60,099 | 3.63354 | 1.0118 | 0.93514 | 2.508 | 79.35 | -0.2293 | 0.0685 | 0.2978 | 1,350.6586 | 0.180908 | -424.1619 | -424.152766 | -424.151822 | -424.196116 | 34.985 | CC(O)CC12CC(C1)O2 | CC(O)CC12CC(C1)O2 | true | CC(C)CC12CC(C1)C2 | C1C2CC1O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
27,487 | 2.05496 | 1.97534 | 1.01349 | 2.8046 | 68.25 | -0.2671 | -0.0482 | 0.2189 | 1,094.7969 | 0.102146 | -470.090784 | -470.083034 | -470.08209 | -470.123522 | 28.171 | CC1=NC(=N)NC(=O)O1 | Cc1nc(=N)[nH]c(=O)o1 | false | CC1CC(C)CC(C)C1 | N=c1ncoc(=O)[nH]1 | 127.103 | 27.7154 | -0.84921 | 4 | 2 |
123,231 | 12.16651 | 0.40379 | 0.39567 | 2.9139 | 78.53 | -0.258 | -0.0286 | 0.2294 | 2,686.576 | 0.177844 | -461.348814 | -461.337398 | -461.336454 | -461.387891 | 37.178 | CCOCCOCC=O | CCOCCOCC=O | true | CCCCCCCCC | 132.159 | 33.376 | 0.2384 | 3 | 0 | |
76,350 | 2.60416 | 1.34991 | 1.12218 | 4.4758 | 71.33 | -0.241 | -0.0143 | 0.2267 | 1,137.9742 | 0.157037 | -460.152774 | -460.143266 | -460.142322 | -460.187169 | 34.939 | CC1C(O)C(O)C1C=O | CC1C(O)C(O)C1C=O | true | CCC1C(C)C(C)C1C | C1CCC1 | 130.143 | 30.7316 | -0.827 | 3 | 2 |
22,070 | 2.47884 | 1.15379 | 0.97277 | 0.9728 | 86.57 | -0.2383 | 0.0129 | 0.2512 | 1,343.4025 | 0.191094 | -404.311936 | -404.301591 | -404.300647 | -404.346831 | 39.008 | CC1C(CC1(C)C)=NO | CC1C(=NO)CC1(C)C | false | CCC1CC(C)(C)C1C | N=C1CCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
76,257 | 2.51785 | 1.41143 | 0.98548 | 4.0477 | 73.35 | -0.2497 | -0.0297 | 0.22 | 1,187.1071 | 0.134613 | -455.1598 | -455.150361 | -455.149417 | -455.194499 | 33.031 | CC1C(O)C(=O)N1C=N | CC1C(O)C(=O)N1C=N | true | CCC1C(C)C(C)C1C | O=C1CCN1 | 128.131 | 31.0985 | -0.81493 | 3 | 2 |
71,858 | 3.02715 | 1.59217 | 1.28056 | 2.7696 | 76.05 | -0.2424 | -0.0205 | 0.2219 | 1,023.9294 | 0.148635 | -401.947327 | -401.939893 | -401.938949 | -401.978998 | 29.55 | CC12CC3CC(=O)C1N23 | CC12CC3CC(=O)C1N32 | false | CC1CC2CC3(C)C1C23 | O=C1CC2CC3C1N23 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
94,172 | 2.33537 | 1.4113 | 1.20462 | 2.4818 | 74.64 | -0.2306 | 0.0344 | 0.2651 | 1,152.638 | 0.169441 | -440.31498 | -440.305074 | -440.304129 | -440.350157 | 36.37 | CC1COC1(C)C(N)=O | CC1COC1(C)C(N)=O | true | CC(C)C1(C)CCC1C | C1COC1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
5,306 | 4.37113 | 1.57949 | 1.27029 | 1.2727 | 69.67 | -0.2359 | 0.0089 | 0.2447 | 981.9546 | 0.142711 | -363.907633 | -363.899821 | -363.898877 | -363.940497 | 28.479 | CC(C)C1=NC=CO1 | CC(C)c1ncco1 | false | CC(C)C1CCCC1 | c1cocn1 | 111.144 | 30.592 | 1.798 | 2 | 0 |
20,833 | 4.89532 | 1.59355 | 1.31432 | 2.247 | 69.02 | -0.2336 | -0.0703 | 0.1633 | 934.5426 | 0.120226 | -358.861156 | -358.854052 | -358.853108 | -358.893431 | 25.458 | CCC1=NC=CN=N1 | CCc1nccnn1 | false | CCC1CCCCC1 | c1cnncn1 | 109.132 | 29.205 | 0.434 | 3 | 0 |
109,922 | 2.34914 | 1.28586 | 1.02342 | 3.7849 | 74.43 | -0.2475 | 0.0595 | 0.307 | 1,247.1678 | 0.180515 | -461.344969 | -461.334997 | -461.334053 | -461.379135 | 38.175 | CC1(O)CC(O)C1CO | CC1(O)CC(O)C1CO | true | CCC1C(C)CC1(C)C | C1CCC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
25,390 | 2.95308 | 1.39383 | 0.9469 | 4.6684 | 77.49 | -0.2355 | -0.0946 | 0.1409 | 1,139.4733 | 0.102861 | -436.772972 | -436.765819 | -436.764875 | -436.804851 | 26.902 | O=CC1=CC=CC(=O)N1 | O=Cc1cccc(=O)[nH]1 | false | CCC1CCCC(C)C1 | O=c1cccc[nH]1 | 123.111 | 32.4502 | 0.1874 | 2 | 1 |
48 | 12.06545 | 11.77731 | 6.71997 | 1.7978 | 34.56 | -0.2424 | 0.0859 | 0.3283 | 236.9759 | 0.086675 | -193.034094 | -193.029968 | -193.029024 | -193.060777 | 12.915 | C1COC1 | C1COC1 | true | C1CCC1 | C1COC1 | 58.08 | 15.436 | 0.4067 | 1 | 0 |
107,103 | 4.1624 | 0.9166 | 0.84921 | 3.4722 | 77.54 | -0.2439 | -0.0219 | 0.222 | 1,392.3361 | 0.157271 | -422.990998 | -422.981963 | -422.981018 | -423.025427 | 32.914 | COC12CC1C(C2)C=O | COC12CC(C=O)C1C2 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
121,839 | 3.95775 | 0.63738 | 0.62745 | 2.2489 | 85.97 | -0.2537 | 0.0621 | 0.3158 | 1,943.7389 | 0.225978 | -426.636237 | -426.624456 | -426.623512 | -426.673355 | 42.984 | CCCCC(C)(O)CO | CCCCC(C)(O)CO | true | CCCCC(C)(C)CC | 132.203 | 37.2346 | 0.9199 | 2 | 2 | |
127,950 | 3.96834 | 1.21104 | 0.93335 | 4.8524 | 70.4 | -0.2612 | -0.0852 | 0.176 | 1,175.8947 | 0.101553 | -466.180909 | -466.172791 | -466.171847 | -466.214358 | 28.687 | CN=C1NN=NC(=O)N1 | CN=c1[nH]nnc(=O)[nH]1 | false | CCC1CCCC(C)C1 | N=c1[nH]nnc(=O)[nH]1 | 127.107 | 28.4904 | -1.9765 | 4 | 2 |
107,848 | 3.36498 | 1.42277 | 1.35071 | 1.0315 | 81.81 | -0.2381 | 0.0918 | 0.3299 | 1,063.8287 | 0.184417 | -387.049987 | -387.042432 | -387.041488 | -387.081903 | 30.863 | COC12CC3C(CC13)C2 | COC12CC3CC1C3C2 | false | CCC12CC3CC1C3C2 | C1C2CC3C1CC23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
68,118 | 3.08447 | 1.28038 | 1.08685 | 3.8719 | 72.79 | -0.2535 | -0.0466 | 0.2069 | 1,131.0299 | 0.121936 | -437.838316 | -437.829736 | -437.828792 | -437.871795 | 31.006 | CC12CC(N1)(C=O)C2=O | CC12CC(C=O)(N1)C2=O | false | CCC12CC(C)(C1)C2C | O=C1C2CC1N2 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
82,117 | 3.04309 | 1.14989 | 0.9581 | 5.464 | 79.02 | -0.2454 | 0.0345 | 0.2799 | 1,259.509 | 0.159824 | -382.038484 | -382.02986 | -382.028916 | -382.072144 | 32.31 | CC1C2CN2C1CC#N | CC1C(CC#N)N2CC12 | false | CCCC1C(C)C2CC12 | C1CN2CC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
18,152 | 3.66839 | 1.62024 | 1.3871 | 4.3555 | 65.01 | -0.2312 | -0.0163 | 0.2149 | 914.7092 | 0.13001 | -383.708161 | -383.700665 | -383.69972 | -383.740272 | 27.828 | OC1C2CC(C=O)C12 | O=CC1CC2C(O)C12 | false | CCC1CC2C(C)C12 | C1CC2CC12 | 112.128 | 27.1578 | -0.1879 | 2 | 1 |
107,411 | 3.06318 | 1.17944 | 1.05666 | 1.3375 | 81.68 | -0.2192 | 0.0706 | 0.2898 | 1,260.6473 | 0.194856 | -404.337922 | -404.328936 | -404.327992 | -404.371317 | 35.116 | CCC12CN1CC(O)C2 | CCC12CC(O)CN1C2 | false | CCC12CC(C)CC1C2 | C1CC2CN2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
8,004 | 3.06025 | 1.51827 | 1.16586 | 0.2039 | 84.66 | -0.2943 | 0.0774 | 0.3716 | 1,161.1607 | 0.224231 | -314.301013 | -314.291881 | -314.290936 | -314.334697 | 35.327 | CC1CC(C)C(C)C1 | CC1CC(C)C(C)C1 | true | CC1CC(C)C(C)C1 | C1CCCC1 | 112.216 | 36.726 | 2.6885 | 0 | 0 |
96,116 | 2.09846 | 1.71116 | 1.17149 | 1.2052 | 84.6 | -0.2471 | 0.0747 | 0.3217 | 1,167.014 | 0.206947 | -388.300203 | -388.291288 | -388.290344 | -388.33306 | 35.96 | CC1CCCC2CC12O | CC1CCCC2CC12O | true | CC1CCCC2CC12C | C1CCC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
114,375 | 6.43946 | 0.80628 | 0.7622 | 3.6207 | 75.95 | -0.2445 | 0.0016 | 0.246 | 1,483.9772 | 0.146056 | -439.040985 | -439.032209 | -439.031265 | -439.074878 | 31.591 | COC1CC2C1N2C=O | COC1CC2C1N2C=O | true | CCC1CC2C(CC)C12 | C1CC2NC12 | 127.143 | 30.893 | -0.3857 | 2 | 0 |
86,500 | 7.92138 | 0.5847 | 0.57148 | 1.5491 | 101.17 | -0.2363 | -0.0105 | 0.2258 | 1,943.7283 | 0.157711 | -348.698035 | -348.688589 | -348.687644 | -348.732605 | 35.191 | CC1CC(C1)C#CC#C | C#CC#CC1CC(C)C1 | false | CCCCC1CC(C)C1 | C1CCC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
86,035 | 3.60048 | 0.94341 | 0.88874 | 3.639 | 80.35 | -0.2268 | 0.0274 | 0.2542 | 1,382.1773 | 0.17075 | -399.313427 | -399.303912 | -399.302968 | -399.347916 | 35.267 | CN1CC(N)(CC#N)C1 | CN1CC(N)(CC#N)C1 | true | CCCC1(C)CC(C)C1 | C1CNC1 | 125.175 | 34.6454 | -0.45702 | 3 | 1 |
126,325 | 2.92712 | 1.42496 | 1.03055 | 1.448 | 74.61 | -0.2577 | -0.0764 | 0.1813 | 1,134.5168 | 0.125639 | -434.083825 | -434.075869 | -434.074924 | -434.11671 | 29.251 | CCC1=CN=NNC1=O | CCc1cnn[nH]c1=O | false | CCC1CCCCC1C | O=c1ccnn[nH]1 | 125.131 | 32.0307 | -0.2727 | 3 | 1 |
103,123 | 2.41529 | 1.19239 | 1.00679 | 2.5182 | 77.1 | -0.2502 | 0.0026 | 0.2528 | 1,275.3429 | 0.16823 | -440.283198 | -440.27289 | -440.271945 | -440.318419 | 36.888 | CC1N(C=O)C1(C)CO | CC1N(C=O)C1(C)CO | true | CCC1C(C)C1(C)CC | C1CN1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
107,641 | 2.60603 | 1.51331 | 1.14377 | 2.4986 | 73.88 | -0.2432 | 0.0689 | 0.3121 | 1,116.9351 | 0.172928 | -440.270286 | -440.261867 | -440.260923 | -440.30315 | 33.04 | OCC12NC1CCC2O | OCC12NC1CCC2O | true | CCC12CC1CCC2C | C1CC2NC2C1 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
99,182 | 5.50333 | 0.7142 | 0.69968 | 2.303 | 70.48 | -0.2536 | 0.0532 | 0.3068 | 1,636.042 | 0.146954 | -476.235417 | -476.225862 | -476.224918 | -476.271561 | 32.45 | COC(=O)NC1COC1 | COC(=O)NC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 131.131 | 30.1477 | -0.2588 | 3 | 1 |
51,089 | 3.79276 | 1.07573 | 1.03253 | 3.3575 | 75.67 | -0.2388 | -0.0194 | 0.2194 | 1,217.0182 | 0.159334 | -423.016059 | -423.008051 | -423.007107 | -423.049535 | 30.543 | O=CCC12CC(C1)CO2 | O=CCC12CC(CO1)C2 | false | CCCC12CCC(C1)C2 | C1OC2CC1C2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
100,079 | 3.22886 | 0.98363 | 0.90766 | 3.5847 | 71.82 | -0.26 | 0.058 | 0.318 | 1,356.981 | 0.167791 | -477.470201 | -477.459372 | -477.458428 | -477.505719 | 39.335 | CC(C)(CO)OC(N)=O | CC(C)(CO)OC(N)=O | true | CCC(C)(C)CC(C)C | 133.147 | 31.8332 | -0.1474 | 3 | 2 | |
55,422 | 2.56337 | 1.45159 | 0.99672 | 2.1818 | 72.6 | -0.2467 | -0.0324 | 0.2144 | 1,175.8994 | 0.148692 | -439.163948 | -439.155585 | -439.154641 | -439.19744 | 31.756 | NC(=O)C1CCCC1=O | NC(=O)C1CCCC1=O | true | CC(C)C1CCCC1C | O=C1CCCC1 | 127.143 | 31.5424 | -0.1591 | 2 | 1 |
12,752 | 3.27238 | 1.86289 | 1.4987 | 5.1668 | 65.57 | -0.2704 | 0.0236 | 0.294 | 872.0087 | 0.118201 | -362.645282 | -362.637884 | -362.636939 | -362.676934 | 27.298 | CC12OC1CC2C#N | CC12OC1CC2C#N | true | CCC1CC2CC12C | C1CC2OC12 | 109.128 | 26.998 | 0.68738 | 2 | 0 |
130,331 | 3.06561 | 1.46698 | 1.04993 | 4.424 | 68.49 | -0.235 | -0.0213 | 0.2137 | 1,089.7391 | 0.113733 | -450.052272 | -450.044606 | -450.043662 | -450.084925 | 28.612 | NC1=NON=C1N1CC1 | Nc1nonc1N1CC1 | false | CC1CCCC1C1CC1 | c1nonc1N1CC1 | 126.119 | 30.9234 | -0.5282 | 5 | 1 |
128,150 | 2.78036 | 1.2744 | 0.88048 | 3.8696 | 79.13 | -0.2103 | -0.052 | 0.1583 | 1,260.8459 | 0.125637 | -434.091721 | -434.08318 | -434.082235 | -434.125225 | 30.593 | CNC1=C(NN=C1)C=O | CNc1cn[nH]c1C=O | false | CCC1CCCC1CC | c1cn[nH]c1 | 125.131 | 33.5219 | 0.2639 | 3 | 2 |
56,178 | 3.60525 | 0.83406 | 0.78736 | 2.4938 | 76.22 | -0.2626 | 0.0587 | 0.3213 | 1,531.2332 | 0.169761 | -440.324169 | -440.314208 | -440.313264 | -440.360238 | 36.333 | CC1(COC(N)=O)CC1 | CC1(COC(N)=O)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 129.159 | 32.8764 | 0.8818 | 2 | 1 |
70,790 | 2.84758 | 1.68161 | 1.42362 | 2.5967 | 74.32 | -0.2364 | 0.0719 | 0.3083 | 987.6073 | 0.159327 | -422.986127 | -422.97845 | -422.977506 | -423.017612 | 31.431 | CC12CC3(O)C(C1)OC23 | CC12CC3OC1C3(O)C2 | false | CC12CC3CC1C3(C)C2 | C1C2CC3C1OC23 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
53,690 | 5.09317 | 0.46739 | 0.44247 | 1.2848 | 92.25 | -0.2389 | 0.0634 | 0.3024 | 2,523.6928 | 0.202331 | -388.277492 | -388.265582 | -388.264638 | -388.317214 | 41.027 | CC#CCCCC(C)O | CC#CCCCC(C)O | true | CCCCCCC(C)C | 126.199 | 38.9818 | 1.5608 | 1 | 1 | |
56,715 | 2.86373 | 1.30706 | 1.04691 | 1.2981 | 66.49 | -0.2908 | -0.0121 | 0.2787 | 1,107.9283 | 0.100191 | -432.847728 | -432.838965 | -432.838021 | -432.881583 | 30.996 | NC(C#N)C1(CO1)C#N | N#CC(N)C1(C#N)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 123.115 | 27.8844 | -0.87014 | 4 | 1 |
20,831 | 5.01928 | 1.37672 | 1.14267 | 3.4534 | 62.78 | -0.2298 | 0.016 | 0.2458 | 1,026.6453 | 0.12074 | -396.021057 | -396.013514 | -396.012569 | -396.05362 | 27.305 | CCC1=NC(O)=NN1 | CCc1nc(O)n[nH]1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 113.12 | 27.4255 | 0.0727 | 3 | 2 |
92,096 | 2.67174 | 1.53863 | 1.09608 | 0.9572 | 84.33 | -0.2347 | 0.02 | 0.2547 | 1,166.5215 | 0.183633 | -387.080403 | -387.072179 | -387.071234 | -387.11288 | 32.932 | CC1OC2CC2CC=C1 | CC1C=CCC2CC2O1 | false | CC1CCCC2CC2C1 | C1=CCC2CC2OC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
121,629 | 4.06905 | 0.69166 | 0.6188 | 3.2022 | 76.69 | -0.2645 | 0.0059 | 0.2704 | 1,858.6339 | 0.179556 | -461.408084 | -461.397118 | -461.396174 | -461.445711 | 38.044 | CCCOC(=O)C(C)O | CCCOC(=O)C(C)O | true | CCCCC(C)C(C)C | 132.159 | 32.9308 | 0.3204 | 3 | 1 | |
100,940 | 2.46111 | 0.88039 | 0.75898 | 2.2993 | 78.17 | -0.2545 | 0.0638 | 0.3183 | 1,597.9289 | 0.203513 | -462.549714 | -462.538382 | -462.537438 | -462.58648 | 40.854 | CCC(CO)C(O)CO | CCC(CO)C(O)CO | true | CCC(C)C(CC)CC | 134.175 | 33.9594 | -0.6419 | 3 | 3 | |
52,428 | 2.44294 | 0.86898 | 0.67301 | 3.6532 | 76.9 | -0.2559 | 0.0213 | 0.2772 | 1,632.1023 | 0.144432 | -439.025882 | -439.01569 | -439.014745 | -439.062881 | 34.839 | N=COCCOCC#C | C#CCOCCOC=N | false | CCCCCCCCC | 127.143 | 34.3877 | 0.25987 | 3 | 1 | |
38,013 | 3.45753 | 2.1344 | 1.7999 | 0.6395 | 81.22 | -0.2084 | -0.0334 | 0.175 | 819.2134 | 0.150652 | -364.677402 | -364.671616 | -364.670672 | -364.706975 | 25.966 | C1C2C=C3CC4C3C1N24 | C1=C2CC3C2C2CC1N32 | false | C1C2CC3C2C2CC1C32 | C1=C2CC3C2C2CC1N32 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
81,097 | 2.14061 | 1.52315 | 1.4499 | 1.1645 | 73.86 | -0.2157 | -0.0429 | 0.1728 | 1,045.1565 | 0.145442 | -439.001798 | -438.992891 | -438.991947 | -439.035662 | 32.88 | CN1C2CC1(C=O)C2O | CN1C2CC1(C=O)C2O | true | CCC12CC(C1C)C2C | C1C2CC1N2 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
4,376 | 3.77747 | 1.82793 | 1.23184 | 2.2764 | 67.38 | -0.2102 | 0.0075 | 0.2176 | 909.1037 | 0.108801 | -382.61021 | -382.603564 | -382.60262 | -382.640636 | 26.49 | OC1=CC=CC(O)=C1 | Oc1cccc(O)c1 | false | CC1CCCC(C)C1 | c1ccccc1 | 110.112 | 29.7716 | 1.0978 | 2 | 2 |
3,647 | 9.98363 | 1.98632 | 1.65671 | 3.4069 | 52.87 | -0.2819 | -0.0669 | 0.215 | 664.3624 | 0.0549 | -338.156727 | -338.151318 | -338.150374 | -338.185926 | 19.386 | C#CC1=NON=C1 | C#Cc1cnon1 | false | CCC1CCCC1 | c1cnon1 | 94.073 | 22.233 | 0.0509 | 3 | 0 |
26,611 | 2.39398 | 1.89543 | 1.05895 | 3.2815 | 76.24 | -0.1816 | -0.0206 | 0.161 | 1,054.4534 | 0.114235 | -453.985828 | -453.978106 | -453.977162 | -454.017635 | 30.478 | NC1=C(O)C(=N)OC=C1 | N=c1occc(N)c1O | false | CC1CCCC(C)C1C | N=c1cccco1 | 126.115 | 30.6399 | 0.04687 | 4 | 3 |
71,295 | 2.5813 | 1.96639 | 1.46294 | 0.922 | 77.78 | -0.2172 | 0.0922 | 0.3094 | 971.903 | 0.172712 | -403.106236 | -403.098826 | -403.097882 | -403.137501 | 30.685 | CC12CC3C1N3CCO2 | CC12CC3C1N3CCO2 | true | CC12CCCC3C(C1)C32 | C1CN2C3CC(O1)C32 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
97,760 | 6.00423 | 0.58257 | 0.57815 | 2.5223 | 76.22 | -0.252 | 0.0137 | 0.2657 | 1,873.5812 | 0.123092 | -437.86557 | -437.856187 | -437.855243 | -437.901925 | 32.439 | OCC#CC1CC(=O)N1 | O=C1CC(C#CCO)N1 | false | CCCCC1CC(C)C1 | O=C1CCN1 | 125.127 | 31.4095 | -1.1294 | 2 | 2 |
63,166 | 2.22121 | 1.63653 | 1.28467 | 1.5604 | 85.52 | -0.241 | 0.0833 | 0.3243 | 1,138.2814 | 0.205553 | -388.293542 | -388.284112 | -388.283168 | -388.326771 | 36.683 | CC1(C)C2COCC12C | CC1(C)C2COCC21C | false | CC1(C)C2CCCC21C | C1OCC2CC12 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
105,578 | 2.06853 | 1.5705 | 1.34338 | 3.1001 | 62.44 | -0.2826 | -0.0417 | 0.2409 | 1,023.8734 | 0.099316 | -473.83075 | -473.822127 | -473.821183 | -473.864459 | 29.712 | COC1(COC1=O)C#N | COC1(C#N)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 127.099 | 26.312 | -0.54802 | 4 | 0 |
21,711 | 8.39175 | 1.20328 | 1.06563 | 3.325 | 61.76 | -0.237 | -0.0226 | 0.2144 | 1,020.5852 | 0.085339 | -410.846057 | -410.839151 | -410.838206 | -410.877504 | 24.235 | NC=NC1=NOC=N1 | NC=Nc1ncon1 | false | CCCC1CCCC1 | c1ncon1 | 112.092 | 26.6374 | -0.3119 | 4 | 1 |
107,035 | 3.83298 | 1.07063 | 0.95735 | 0.2436 | 91.27 | -0.2228 | 0.0226 | 0.2454 | 1,360.5546 | 0.205978 | -351.164314 | -351.155108 | -351.154164 | -351.197909 | 35.985 | CCC12CC1C(C)C=C2 | CCC12C=CC(C)C1C2 | false | CCC12CCC(C)C1C2 | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
105,818 | 2.39381 | 1.53644 | 1.22391 | 2.5295 | 78.93 | -0.2182 | 0.0656 | 0.2838 | 1,124.8437 | 0.169545 | -403.035007 | -403.026128 | -403.025184 | -403.068494 | 33.666 | COC12C(C)C1N1CC21 | COC12C(C)C1N1CC12 | false | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
117,651 | 2.50054 | 0.90137 | 0.796 | 1.2962 | 92.01 | -0.2608 | 0.0734 | 0.3342 | 1,628.2767 | 0.249234 | -390.694547 | -390.682498 | -390.681553 | -390.731465 | 44.961 | CC(C)C(C)(C)CCO | CC(C)C(C)(C)CCO | true | CCCC(C)(C)C(C)C | 130.231 | 40.3218 | 2.051 | 1 | 1 | |
66,094 | 2.50864 | 1.48337 | 1.31074 | 3.9456 | 81.74 | -0.285 | 0.0423 | 0.3273 | 1,086.1245 | 0.172542 | -366.0379 | -366.029594 | -366.02865 | -366.070365 | 32.742 | CC1(CCC2CC12)C#N | CC1(C#N)CCC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2C1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
99,887 | 2.33193 | 1.29594 | 1.04774 | 1.8931 | 71.68 | -0.285 | 0.0204 | 0.3054 | 1,196.7502 | 0.145892 | -439.069142 | -439.059584 | -439.05864 | -439.103582 | 34.622 | CC(CO)(C#N)C1CO1 | CC(C#N)(CO)C1CO1 | false | CCC(C)(CC)C1CC1 | C1CO1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
71,351 | 3.2872 | 1.55382 | 1.23263 | 1.7 | 77.47 | -0.2381 | 0.0714 | 0.3096 | 1,035.6579 | 0.147306 | -401.826346 | -401.818874 | -401.81793 | -401.857907 | 30.299 | OC12CN3C1C1(CC1)C23 | OC12CN3C1C1(CC1)C32 | false | CC12CC3C1C1(CC1)C32 | C1C2C3N1C2C31CC1 | 123.155 | 30.8988 | -0.4223 | 2 | 1 |
2,393 | 5.19369 | 2.03559 | 1.81698 | 1.6209 | 64.52 | -0.2205 | 0.0816 | 0.3021 | 771.1722 | 0.147904 | -309.686061 | -309.678913 | -309.677969 | -309.717168 | 26.513 | CC1CC11CCO1 | CC1CC12CCO2 | false | CC1CC12CCC2 | C1CC2(CC2)O1 | 98.145 | 27.081 | 1.1853 | 1 | 0 |
123,185 | 11.93386 | 0.38488 | 0.37808 | 2.9065 | 92.94 | -0.2445 | 0.0283 | 0.2728 | 2,946.7938 | 0.214674 | -405.554583 | -405.542814 | -405.54187 | -405.593801 | 39.861 | CCCCCOC=NC | CCCCCOC=NC | true | CCCCCCCCC | 129.203 | 39.893 | 1.8513 | 2 | 0 | |
11,134 | 6.05664 | 0.87781 | 0.82837 | 1.2217 | 79.08 | -0.2606 | 0.0774 | 0.338 | 1,453.3247 | 0.199779 | -350.197067 | -350.187699 | -350.186755 | -350.231443 | 34.332 | CCC1CC(CO)C1 | CCC1CC(CO)C1 | true | CCC1CC(CC)C1 | C1CCC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
128,926 | 3.75083 | 1.20691 | 0.96167 | 4.264 | 69.09 | -0.2143 | 0.0083 | 0.2225 | 1,146.5972 | 0.10288 | -429.062754 | -429.054802 | -429.053857 | -429.09596 | 28.416 | N#CCN=C1NC=NN1 | N#CCN=c1[nH]cn[nH]1 | false | CCCCC1CCCC1 | N=c1[nH]cn[nH]1 | 123.119 | 28.9814 | -0.83792 | 3 | 2 |
61,101 | 2.39837 | 1.25167 | 1.03839 | 3.1603 | 70.2 | -0.3495 | -0.0343 | 0.3151 | 1,157.3369 | 0.099416 | -395.759801 | -395.750565 | -395.74962 | -395.794074 | 31.971 | CC(CC#N)(C#N)C#N | CC(C#N)(C#N)CC#N | false | CCCC(C)(CC)CC | 119.127 | 29.563 | 0.95354 | 3 | 0 | |
24,199 | 4.14923 | 1.62436 | 1.40086 | 1.1033 | 74.34 | -0.1989 | 0.016 | 0.215 | 918.9805 | 0.127749 | -400.682138 | -400.676026 | -400.675082 | -400.712873 | 25.145 | C1C2CN1C1=C2OC=C1 | c1cc2c(o1)C1CN2C1 | false | C1CC2C3CC(C3)C2C1 | c1cc2c(o1)C1CN2C1 | 121.139 | 33.662 | 1.1968 | 2 | 0 |
119,214 | 2.35024 | 1.21898 | 0.92683 | 4.6154 | 74.42 | -0.251 | 0.0261 | 0.2771 | 1,292.1729 | 0.146218 | -439.067815 | -439.05831 | -439.057366 | -439.102306 | 34.256 | COCC1(CC1O)C#N | COCC1(C#N)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
97,105 | 2.541 | 1.36651 | 1.03569 | 0.9293 | 80.44 | -0.237 | 0.0164 | 0.2534 | 1,222.6402 | 0.158147 | -419.166656 | -419.157364 | -419.15642 | -419.201006 | 33.355 | CN=C1OCC11CN1C | CN=C1OCC12CN2C | false | CCC1CCC12CC2C | N=C1OCC12CN2 | 126.159 | 34.672 | -0.2709 | 3 | 0 |
125,998 | 4.57831 | 1.35532 | 1.09937 | 4.4706 | 69.58 | -0.234 | 0.0223 | 0.2564 | 1,071.2232 | 0.127575 | -434.092484 | -434.085315 | -434.084371 | -434.124593 | 26.692 | CC1CN2N=CN=C2O1 | CC1Cn2ncnc2O1 | false | CC1CC2CCCC2C1 | c1nc2n(n1)CCO2 | 125.131 | 30.112 | 0.059 | 4 | 0 |
112,953 | 3.19299 | 1.0289 | 0.90171 | 1.3404 | 67.95 | -0.2423 | 0.0223 | 0.2645 | 1,305.5843 | 0.147141 | -476.234436 | -476.22511 | -476.224165 | -476.2697 | 33.705 | NC(=O)C1CC(CO)O1 | NC(=O)C1CC(CO)O1 | true | CCC1CC(C(C)C)C1 | C1COC1 | 131.131 | 29.5582 | -1.3785 | 3 | 2 |
86,362 | 2.08423 | 1.29589 | 0.89487 | 3.8742 | 80.74 | -0.2769 | 0.0101 | 0.2871 | 1,358.9597 | 0.180577 | -424.248998 | -424.239082 | -424.238137 | -424.284819 | 35.607 | CC1CC(C)C1OC=O | CC1CC(C)C1OC=O | true | CCCC1C(C)CC1C | C1CCC1 | 128.171 | 33.882 | 1.2039 | 2 | 0 |
133,686 | 3.5511 | 0.8641 | 0.8098 | 2.4368 | 52.01 | -0.2884 | -0.0526 | 0.2358 | 1,336.5765 | 0.094971 | -605.339539 | -605.33068 | -605.329735 | -605.374469 | 30.955 | OC(CC(F)(F)F)C=O | O=CC(O)CC(F)(F)F | false | CCC(C)CC(C)(C)C | 142.076 | 22.7428 | 0.4986 | 2 | 1 | |
13,132 | 3.97083 | 1.04575 | 0.90514 | 1.325 | 78.31 | -0.2612 | 0.0815 | 0.3427 | 1,339.7824 | 0.199949 | -350.193431 | -350.184105 | -350.183161 | -350.227638 | 34.281 | CC1CCC1CCO | CC1CCC1CCO | true | CCCC1CCC1C | C1CCC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
82,501 | 3.37018 | 1.44969 | 1.40235 | 0.9239 | 78.46 | -0.2118 | 0.0786 | 0.2904 | 1,040.958 | 0.171329 | -403.090987 | -403.083286 | -403.082342 | -403.122566 | 31.423 | CN1C2CC3(C)OC2C13 | CN1C2CC3(C)OC2C13 | true | CC1C2CC3(C)CC2C13 | C1C2NC3C1OC23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
5,146 | 6.26334 | 1.32101 | 1.0982 | 3.281 | 67.76 | -0.2222 | 0.0311 | 0.2533 | 1,012.4001 | 0.10817 | -341.589856 | -341.582651 | -341.581707 | -341.621857 | 26.606 | C#CCC1=CNC=N1 | C#CCc1c[nH]cn1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 106.128 | 31.1247 | 0.5854 | 1 | 1 |
110,378 | 3.61048 | 1.06339 | 1.01427 | 1.3356 | 82.05 | -0.2326 | 0.0753 | 0.3079 | 1,277.9489 | 0.183538 | -387.026507 | -387.018304 | -387.017359 | -387.059319 | 32.457 | OCC1C2C1C1CCC21 | OCC1C2C3CCC3C12 | false | CCC1C2C3CCC3C12 | C1CC2C1C1CC21 | 124.183 | 33.7698 | 0.8807 | 1 | 1 |
74,929 | 2.63073 | 1.92187 | 1.35658 | 1.0785 | 72.64 | -0.2171 | 0.0035 | 0.2205 | 962.3475 | 0.135091 | -421.776638 | -421.769026 | -421.768081 | -421.808222 | 30.502 | CC1=CC2OC3C2C13O | CC1=CC2OC3C2C13O | true | CC1CC2CC3C2C13C | C1=CC2C3OC1C23 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
38,492 | 3.00531 | 1.74397 | 1.57895 | 1.9654 | 80.86 | -0.2124 | 0.0839 | 0.2963 | 949.5528 | 0.17431 | -365.957944 | -365.951085 | -365.950141 | -365.988682 | 29.391 | C1C2CC34CCC3(N4)C12 | C1C2CC34CCC3(N4)C12 | true | C1C2CC34CCC3(C4)C12 | C1C2CC34CCC3(N4)C12 | 121.183 | 34.0457 | 0.9008 | 1 | 1 |
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