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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
131,505 | 3.80829 | 1.34081 | 1.13792 | 3.7422 | 70.17 | -0.2451 | -0.0055 | 0.2396 | 1,051.5323 | 0.1275 | -434.0647 | -434.057638 | -434.056694 | -434.096328 | 27.589 | OC1CC2=C(C1)N=NN2 | OC1Cc2nn[nH]c2C1 | false | CC1CC2CCCC2C1 | C1Cc2nn[nH]c2C1 | 125.131 | 29.7975 | -0.7358 | 3 | 2 |
65,656 | 3.44425 | 0.88663 | 0.84584 | 2.0007 | 85.15 | -0.2409 | 0.0753 | 0.3161 | 1,491.9516 | 0.205341 | -388.257801 | -388.248224 | -388.247279 | -388.293137 | 35.676 | CC1(CC2COC2)CC1 | CC1(CC2COC2)CC1 | true | CC1(CC2CCC2)CC1 | C1CC1CC1COC1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
38,098 | 3.0225 | 2.01519 | 1.43326 | 2.0076 | 76.32 | -0.2431 | -0.0011 | 0.242 | 907.4354 | 0.139293 | -380.864407 | -380.857997 | -380.857053 | -380.894907 | 26.551 | C1N2C=NC3C=CCC123 | C1=CC2N=CN3CC23C1 | false | C1CC2CCC3CC23C1 | C1=CC2N=CN3CC23C1 | 120.155 | 35.474 | 0.4112 | 2 | 0 |
36,673 | 3.34642 | 0.79907 | 0.68432 | 3.6389 | 75.82 | -0.2705 | -0.0079 | 0.2626 | 1,575.6636 | 0.122045 | -400.702054 | -400.692876 | -400.691932 | -400.737104 | 32.461 | C#CCCC1OC1C#N | C#CCCC1OC1C#N | true | CCCCC1CC1CC | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
112,830 | 2.92456 | 1.1635 | 0.94409 | 0.9526 | 77.91 | -0.2554 | 0.0776 | 0.3329 | 1,304.6064 | 0.18272 | -424.220723 | -424.211732 | -424.210788 | -424.254471 | 34.131 | CC1CC(CO)C2OC12 | CC1CC(CO)C2OC12 | true | CCC1CC(C)C2CC12 | C1CC2OC2C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
83,756 | 2.45866 | 1.86276 | 1.46112 | 2.7332 | 74.66 | -0.2189 | 0.071 | 0.2899 | 980.1335 | 0.159834 | -422.997061 | -422.989148 | -422.988204 | -423.029001 | 31.281 | CC12C3OCC(C13)C2O | CC12C(O)C3COC1C32 | false | CC1C2CCC3C2C13C | C1OC2C3CC1C32 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
115,704 | 2.51005 | 1.00828 | 0.88458 | 1.3734 | 88.66 | -0.2598 | 0.0759 | 0.3357 | 1,483.9204 | 0.228143 | -389.476994 | -389.46637 | -389.465426 | -389.512553 | 39.754 | CC(C)C1CCC1CO | CC(C)C1CCC1CO | true | CCC1CCC1C(C)C | C1CCC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
11,938 | 3.36088 | 1.87254 | 1.53468 | 5.4382 | 60.55 | -0.2509 | -0.0085 | 0.2424 | 827.6868 | 0.094274 | -398.554583 | -398.547294 | -398.54635 | -398.586239 | 26.465 | OC12CC1(OC2)C#N | N#CC12CC1(O)CO2 | false | CCC12CCC1(C)C2 | C1OC2CC12 | 111.1 | 23.8628 | -0.58622 | 3 | 1 |
45,802 | 2.27849 | 1.79992 | 1.24455 | 2.6341 | 81.1 | -0.2329 | -0.0156 | 0.2173 | 1,056.5339 | 0.161174 | -385.904771 | -385.896903 | -385.895959 | -385.938028 | 30.499 | O=C1CC=CC2CC2C1 | O=C1CC=CC2CC2C1 | true | CC1CCCC2CC2C1 | O=C1CC=CC2CC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
52,556 | 4.44134 | 0.66032 | 0.60959 | 4.3536 | 80.37 | -0.2584 | -0.0502 | 0.2082 | 1,831.4533 | 0.132413 | -421.792766 | -421.782704 | -421.781759 | -421.830769 | 33.497 | CC#CC(=O)CC1CO1 | CC#CC(=O)CC1CO1 | true | CCCC(C)CC1CC1 | C1CO1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
54,696 | 3.45489 | 1.42103 | 1.22113 | 3.7117 | 74.8 | -0.2281 | -0.0165 | 0.2116 | 1,058.3804 | 0.147184 | -401.881744 | -401.873829 | -401.872885 | -401.915103 | 29.955 | CC(=O)C1C2C3CN1C23 | CC(=O)C1C2C3CN1C32 | false | CC(C)C1C2CC3C2C31 | C1C2C3CN1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
6,853 | 3.27474 | 1.7863 | 1.57288 | 1.1506 | 76.64 | -0.2431 | 0.0232 | 0.2663 | 934.084 | 0.177305 | -349.017011 | -349.008952 | -349.008008 | -349.048721 | 31.557 | CC1(C)COCC=C1 | CC1(C)C=CCOC1 | false | CC1(C)CCCCC1 | C1=CCOCC1 | 112.172 | 33.74 | 1.599 | 1 | 0 |
38,965 | 2.84084 | 1.74392 | 1.48473 | 2.075 | 76.39 | -0.2232 | 0.0706 | 0.2937 | 969.8639 | 0.175462 | -403.140346 | -403.133268 | -403.132323 | -403.17196 | 28.659 | C1CC2CC3NC3C2O1 | C1CC2CC3NC3C2O1 | true | C1CC2CC3CC3C2C1 | C1CC2CC3NC3C2O1 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
83,445 | 2.81683 | 1.2183 | 1.05896 | 5.0251 | 76.12 | -0.25 | 0.0267 | 0.2767 | 1,195.8452 | 0.146971 | -401.922487 | -401.913774 | -401.91283 | -401.956382 | 31.999 | CC1C2COC12CC#N | CC1C2COC12CC#N | true | CCCC12CCC1C2C | C1OC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
133,312 | 2.3466 | 1.89523 | 1.04924 | 4.817 | 65.92 | -0.2257 | -0.0465 | 0.1792 | 1,022.451 | 0.090575 | -494.064566 | -494.057157 | -494.056213 | -494.096322 | 28.17 | NC1=C(F)C(=O)NN=C1 | Nc1cn[nH]c(=O)c1F | false | CC1CCCC(C)C1C | O=c1cccn[nH]1 | 129.094 | 29.2281 | -0.5088 | 3 | 2 |
112,583 | 3.288 | 0.95906 | 0.8995 | 1.5853 | 85.59 | -0.2497 | 0.0329 | 0.2826 | 1,429.4541 | 0.179389 | -387.052704 | -387.042614 | -387.04167 | -387.087923 | 37.535 | CCC1CC(C)(O1)C#C | C#CC1(C)CC(CC)O1 | false | CCC1CC(C)(CC)C1 | C1COC1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
15,876 | 2.23926 | 2.13356 | 1.24097 | 4.2173 | 68.34 | -0.239 | -0.0165 | 0.2224 | 998.9944 | 0.15195 | -384.935387 | -384.926672 | -384.925727 | -384.968933 | 31.479 | CC1CC(O)C1C=O | CC1CC(O)C1C=O | true | CCC1C(C)CC1C | C1CCC1 | 114.144 | 29.3418 | 0.2022 | 2 | 1 |
121,455 | 3.37468 | 0.83682 | 0.71392 | 4.1907 | 79.76 | -0.2444 | 0.0189 | 0.2633 | 1,613.9722 | 0.170299 | -440.280154 | -440.270467 | -440.269523 | -440.316044 | 34.453 | CC1COC1=NCCO | CC1COC1=NCCO | true | CCCCC1CCC1C | N=C1CCO1 | 129.159 | 34.5038 | 0.0435 | 3 | 1 |
22,291 | 3.24711 | 1.16986 | 0.90969 | 2.6475 | 77.86 | -0.2305 | -0.0443 | 0.1862 | 1,230.3125 | 0.12414 | -437.882028 | -437.87398 | -437.873036 | -437.915005 | 30.365 | ON=C1CC(=O)CC=C1 | O=C1CC=CC(=NO)C1 | false | CCC1CCCC(C)C1 | N=C1C=CCC(=O)C1 | 125.127 | 32.6025 | 0.7357 | 3 | 1 |
64,105 | 3.4138 | 1.25155 | 1.1317 | 4.3182 | 68.04 | -0.2581 | 0.048 | 0.3061 | 1,121.5024 | 0.148211 | -476.274133 | -476.265466 | -476.264522 | -476.307292 | 32.842 | CC1(O)CNC(=O)OC1 | CC1(O)CNC(=O)OC1 | true | CC1CCC(C)(C)CC1 | O=C1NCCCO1 | 131.131 | 29.9745 | -0.5228 | 3 | 2 |
90,380 | 2.53135 | 1.35722 | 1.16873 | 0.8105 | 82.36 | -0.2414 | 0.0488 | 0.2902 | 1,148.0927 | 0.157247 | -385.828783 | -385.819639 | -385.818695 | -385.86208 | 35.202 | CC12C(CC1O)C2C#C | C#CC1C2CC(O)C12C | false | CCC1C2CC(C)C12C | C1CC2CC12 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
32,876 | 5.50915 | 0.80817 | 0.74414 | 1.0052 | 76.83 | -0.2335 | 0.0023 | 0.2358 | 1,568.9666 | 0.146749 | -439.111341 | -439.102098 | -439.101154 | -439.146475 | 32.091 | COCC1=NC(C)=CO1 | COCc1nc(C)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 127.143 | 31.953 | 1.12942 | 3 | 0 |
62,342 | 3.6514 | 1.11863 | 1.09321 | 2.7685 | 74.92 | -0.2633 | -0.0399 | 0.2234 | 1,139.3822 | 0.123328 | -400.753047 | -400.744826 | -400.743881 | -400.785828 | 30.708 | CC1(C#N)C2CC(=O)C12 | CC1(C#N)C2CC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1CC2CC12 | 121.139 | 30.324 | 0.73508 | 2 | 0 |
83,751 | 2.79677 | 1.61427 | 1.37963 | 3.1528 | 67.4 | -0.2392 | 0.0698 | 0.309 | 978.5764 | 0.135819 | -458.909286 | -458.901717 | -458.900772 | -458.941465 | 29.479 | OC1C2OCC3(CO3)C12 | OC1C2OCC3(CO3)C12 | true | CC1C2CCC3(CC3)C12 | C1C2OCC3(CO3)C12 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
111,989 | 3.95881 | 1.04479 | 0.92976 | 1.2618 | 83.77 | -0.2269 | 0.0177 | 0.2447 | 1,334.0315 | 0.18227 | -387.085472 | -387.076538 | -387.075594 | -387.118798 | 34.89 | CCC1C=CC2(O)CC12 | CCC1C=CC2(O)CC12 | true | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
96,988 | 3.85252 | 1.2175 | 1.07912 | 2.2285 | 80.19 | -0.2427 | 0.0072 | 0.2499 | 1,171.6151 | 0.148794 | -401.957537 | -401.949599 | -401.948655 | -401.990427 | 29.692 | CN=C1OC2CC=CC12 | CN=C1OC2CC=CC12 | true | CCC1CC2CCCC12 | N=C1OC2CC=CC12 | 123.155 | 35.479 | 0.9896 | 2 | 0 |
11,027 | 4.20165 | 1.81725 | 1.48949 | 2.7975 | 68.66 | -0.2329 | 0.0046 | 0.2374 | 875.452 | 0.143162 | -363.843179 | -363.835954 | -363.83501 | -363.874168 | 28.57 | CC12NC1C(O)C=C2 | CC12C=CC(O)C1N2 | false | CC1CCC2(C)CC12 | C1=CC2NC2C1 | 111.144 | 30.4755 | -0.3524 | 2 | 2 |
60,453 | 4.49824 | 0.53573 | 0.50128 | 0.16 | 97.39 | -0.2696 | 0.0861 | 0.3557 | 2,328.8712 | 0.25094 | -353.559055 | -353.547819 | -353.546875 | -353.596498 | 41.406 | CC(C)CCCC1CC1 | CC(C)CCCC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
130,676 | 6.37266 | 0.90433 | 0.79581 | 5.4124 | 65.36 | -0.2607 | -0.006 | 0.2548 | 1,319.6104 | 0.088214 | -452.729816 | -452.721835 | -452.720891 | -452.763162 | 28.699 | O=C1NC(CC#C)=NO1 | C#CCc1noc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cno1 | 124.099 | 29.6607 | -0.4614 | 3 | 1 |
25,898 | 2.67204 | 1.5131 | 0.97336 | 1.6983 | 73.93 | -0.2002 | -0.0402 | 0.16 | 1,154.1712 | 0.124317 | -437.935661 | -437.927198 | -437.926254 | -437.968917 | 31.536 | CC(=O)C1=COC=C1N | CC(=O)c1cocc1N | false | CC(C)C1CCCC1C | c1ccoc1 | 125.127 | 33.1249 | 1.0644 | 3 | 1 |
18,160 | 3.58837 | 1.5735 | 1.3869 | 2.4744 | 67.38 | -0.2421 | 0.0658 | 0.3079 | 961.4569 | 0.153647 | -384.888069 | -384.880195 | -384.879251 | -384.920299 | 29.779 | CC1C2OC(CO)C12 | CC1C2OC(CO)C12 | true | CCC1CC2C(C)C12 | C1OC2CC12 | 114.144 | 28.4008 | 0.012 | 2 | 1 |
46,397 | 3.44009 | 1.09313 | 0.89265 | 4.4519 | 71.73 | -0.2406 | 0.0019 | 0.2425 | 1,289.2087 | 0.148731 | -439.079104 | -439.070838 | -439.069894 | -439.112774 | 30.234 | O=C1OCC1CC1CN1 | O=C1OCC1CC1CN1 | true | CC1CCC1CC1CC1 | O=C1OCC1CC1CN1 | 127.143 | 30.8567 | -0.4787 | 3 | 1 |
103,670 | 3.67926 | 0.95313 | 0.92609 | 4.4842 | 79.69 | -0.274 | 0.0051 | 0.2791 | 1,362.9413 | 0.169404 | -403.156925 | -403.147295 | -403.146351 | -403.191859 | 35.31 | CCC1(C)CC(O1)C#N | CCC1(C)CC(C#N)O1 | false | CCC1CC(C)(CC)C1 | C1COC1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
73,438 | 2.76636 | 1.85 | 1.44689 | 0.3397 | 85.83 | -0.2168 | 0.0197 | 0.2365 | 995.3655 | 0.185445 | -349.968251 | -349.96096 | -349.960016 | -349.999322 | 30.853 | CC12CCC3C=CC1C23 | CC12CCC3C=CC1C32 | false | CC12CCC3CCC1C32 | C1=CC2C3CCC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
72,258 | 2.47107 | 1.72918 | 1.48835 | 1.8368 | 67.27 | -0.2276 | 0.0677 | 0.2953 | 952.1847 | 0.135839 | -458.91701 | -458.909305 | -458.908361 | -458.948641 | 30.631 | OC12CC3OCC1C23O | OC12CC3OCC1C32O | false | CC12CC3CCC1C32C | C1OC2CC3C1C23 | 128.127 | 27.7466 | -1.1191 | 3 | 2 |
48,461 | 1.90476 | 1.70213 | 1.28885 | 3.5235 | 69.63 | -0.2634 | -0.0622 | 0.2012 | 1,039.8193 | 0.109126 | -457.784697 | -457.775947 | -457.775003 | -457.818908 | 30.489 | O=CC1(CCC1=O)C=O | O=CC1(C=O)CCC1=O | false | CCC1(CC)CCC1C | O=C1CCC1 | 126.111 | 28.802 | -0.2665 | 3 | 0 |
131,197 | 3.3358 | 1.54879 | 1.08479 | 3.9398 | 71.18 | -0.2179 | 0.0072 | 0.2251 | 1,061.1084 | 0.128004 | -434.07791 | -434.070837 | -434.069893 | -434.109466 | 27.17 | OC1=C2CCCN2N=N1 | Oc1nnn2c1CCC2 | false | CC1CCC2CCCC12 | c1nnn2c1CCC2 | 125.131 | 30.0078 | -0.0701 | 4 | 1 |
21,685 | 3.42591 | 2.04112 | 1.29339 | 2.509 | 61.19 | -0.2055 | 0.0155 | 0.221 | 885.4813 | 0.108795 | -412.025406 | -412.017459 | -412.016515 | -412.057575 | 29.06 | NC1=NOC(N)=C1N | Nc1noc(N)c1N | false | CC1CCC(C)C1C | c1cnoc1 | 114.108 | 29.7402 | -0.5788 | 5 | 3 |
112,686 | 3.36686 | 1.11975 | 0.89757 | 3.374 | 65.47 | -0.2719 | 0.0019 | 0.2738 | 1,276.2928 | 0.135177 | -496.13677 | -496.127997 | -496.127053 | -496.170793 | 31.566 | COC1CC(O)C(=O)O1 | COC1CC(O)C(=O)O1 | true | CCC1CC(C)C(C)C1 | O=C1CCCO1 | 132.115 | 27.5128 | -0.7333 | 4 | 1 |
15,586 | 2.8478 | 2.14392 | 1.47176 | 3.9069 | 61.06 | -0.2797 | 0.0123 | 0.2919 | 861.6633 | 0.118998 | -399.809188 | -399.801545 | -399.800601 | -399.841616 | 26.894 | CC1OCOC1C#N | CC1OCOC1C#N | true | CCC1CCCC1C | C1COCO1 | 113.116 | 25.9 | 0.27138 | 3 | 0 |
85,222 | 2.65562 | 1.10689 | 0.86311 | 5.1997 | 70.1 | -0.2442 | -0.0325 | 0.2117 | 1,314.5429 | 0.132839 | -458.970845 | -458.961573 | -458.960629 | -459.006062 | 32.723 | OC1CC(=O)C1CC=O | O=CCC1C(=O)CC1O | false | CCCC1C(C)CC1C | O=C1CCC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
33,786 | 3.6165 | 1.40659 | 1.21608 | 1.2401 | 74.45 | -0.2399 | 0.0183 | 0.2582 | 1,035.7015 | 0.136236 | -421.767526 | -421.760042 | -421.759098 | -421.799178 | 29.814 | C#CC12CC(COC1)O2 | C#CC12COCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1OCC2CC1O2 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
2,067 | 5.00499 | 2.62211 | 1.84241 | 2.0038 | 54.75 | -0.2642 | 0.0132 | 0.2774 | 669.8514 | 0.115801 | -361.72362 | -361.717616 | -361.716672 | -361.753597 | 22.244 | N=C1CCOCO1 | N=C1CCOCO1 | true | CC1CCCCC1 | N=C1CCOCO1 | 101.105 | 24.2477 | 0.35807 | 3 | 1 |
48,902 | 3.17638 | 1.46335 | 1.15216 | 2.1029 | 67.48 | -0.2456 | -0.0501 | 0.1955 | 1,012.0556 | 0.100225 | -436.605248 | -436.598159 | -436.597214 | -436.637188 | 26.606 | O=CC12NC3C1C(=O)C23 | O=CC12NC3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3NC2C13 | 123.111 | 27.7057 | -1.2754 | 3 | 1 |
14,348 | 3.18068 | 1.92893 | 1.82599 | 1.3872 | 73.3 | -0.2367 | 0.0762 | 0.3129 | 870.6075 | 0.178869 | -349.007226 | -348.999859 | -348.998915 | -349.03877 | 29.027 | CC1CC2CCC2O1 | CC1CC2CCC2O1 | true | CC1CC2CCC2C1 | C1CC2CCC2O1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
43,154 | 2.58196 | 1.76993 | 1.36267 | 2.9495 | 73.07 | -0.2241 | -0.0187 | 0.2054 | 977.9748 | 0.136492 | -421.787389 | -421.780127 | -421.779183 | -421.81901 | 28.657 | O=C1C2COC1C21CC1 | O=C1C2COC1C21CC1 | true | CC1C2CCC1C21CC1 | O=C1C2COC1C21CC1 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
127,606 | 2.563 | 0.90581 | 0.6832 | 5.8553 | 82.56 | -0.2093 | -0.078 | 0.1314 | 1,636.575 | 0.142961 | -435.25746 | -435.245678 | -435.244734 | -435.297382 | 38.281 | CN1N=CC([O-])=C1C[NH3+] | Cn1ncc([O-])c1C[NH3+] | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 127.147 | 29.2461 | -1.7644 | 3 | 1 |
18,393 | 3.2073 | 2.18593 | 1.50062 | 1.5407 | 75.83 | -0.2361 | 0.0146 | 0.2506 | 882.0845 | 0.168985 | -327.909736 | -327.90287 | -327.901926 | -327.940372 | 27.893 | C1CC=CC2NC2C1 | C1=CC2NC2CCC1 | false | C1CCC2CC2CC1 | C1=CC2NC2CCC1 | 109.172 | 33.7027 | 1.0669 | 1 | 1 |
97,529 | 2.31449 | 0.62298 | 0.49213 | 4.8215 | 106.19 | -0.2386 | -0.0953 | 0.1433 | 2,161.5307 | 0.105028 | -379.598168 | -379.585757 | -379.584813 | -379.639856 | 39.736 | [NH3+]CC#C[C-](C#C)C#N | C#C[C-](C#N)C#CC[NH3+] | false | CCCCC(CC)CC | 118.139 | 33.2201 | -1.03703 | 1 | 1 | |
58,017 | 3.95545 | 0.78777 | 0.69907 | 4.0681 | 72.1 | -0.2495 | -0.0305 | 0.2191 | 1,604.2317 | 0.144059 | -476.263609 | -476.252889 | -476.251945 | -476.302447 | 34.875 | CN(C)C(=O)OCC=O | CN(C)C(=O)OCC=O | true | CCCCC(C)C(C)C | 131.131 | 31.099 | -0.1165 | 3 | 0 | |
67,915 | 2.13093 | 1.78793 | 1.20301 | 4.8279 | 75.67 | -0.2619 | -0.0171 | 0.2448 | 1,055.8473 | 0.123766 | -396.903684 | -396.895444 | -396.8945 | -396.936462 | 30.776 | CC12CC(=N)N1C2C#N | CC12CC(=N)N1C2C#N | true | CCC1C2C(C)CC12C | N=C1CC2CN12 | 121.143 | 31.9887 | 0.33385 | 2 | 1 |
106,518 | 3.11819 | 1.36593 | 1.20851 | 1.2347 | 77.71 | -0.2308 | 0.0848 | 0.3156 | 1,132.0409 | 0.183666 | -424.215265 | -424.207046 | -424.206102 | -424.247858 | 32.432 | CCC12CC(COC1)O2 | CCC12COCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1OCC2CC1O2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
10,460 | 3.0079 | 1.5801 | 1.19097 | 3.9358 | 62.71 | -0.2681 | -0.0451 | 0.223 | 983.7736 | 0.105924 | -378.707448 | -378.699456 | -378.698512 | -378.741081 | 27.565 | O=CCC1(CN1)C#N | N#CC1(CC=O)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 110.116 | 27.0277 | -0.55902 | 3 | 1 |
126,524 | 5.28943 | 0.74288 | 0.69308 | 2.26 | 83.37 | -0.1957 | 0.0362 | 0.2319 | 1,682.8805 | 0.172513 | -399.362288 | -399.352734 | -399.35179 | -399.397576 | 35.017 | CCCC1=CC(N)=NN1 | CCCc1cc(N)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 125.175 | 36.9951 | 0.9444 | 2 | 2 |
6,597 | 5.40943 | 1.31764 | 1.28653 | 2.9887 | 74.16 | -0.2441 | -0.0251 | 0.219 | 1,009.6468 | 0.153162 | -347.77245 | -347.764743 | -347.763799 | -347.804502 | 29.15 | CC12CC(C1)(C2)C=O | CC12CC(C=O)(C1)C2 | false | CCC12CC(C)(C1)C2 | C1C2CC1C2 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
18,799 | 3.20597 | 3.06362 | 2.37382 | 1.3574 | 71.28 | -0.2138 | 0.0089 | 0.2227 | 681.09 | 0.145966 | -326.672971 | -326.667559 | -326.666614 | -326.70195 | 23.722 | C1C2C=CC3CN2C13 | C1=CC2CC3C1CN23 | false | C1CC2CC3C1CC23 | C1=CC2CC3C1CN23 | 107.156 | 31.529 | 0.6289 | 1 | 0 |
51,548 | 4.57831 | 0.77572 | 0.74117 | 3.4299 | 81.47 | -0.2368 | -0.0179 | 0.2188 | 1,568.1097 | 0.170008 | -403.12163 | -403.11253 | -403.111585 | -403.156678 | 33.188 | O=CCC1NC11CCC1 | O=CCC1NC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CN2 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
45,844 | 2.30075 | 1.64663 | 1.0917 | 3.6751 | 75.66 | -0.2478 | -0.0289 | 0.219 | 1,096.2145 | 0.136295 | -421.871066 | -421.863148 | -421.862204 | -421.903822 | 30.068 | O=C1CC=CCC(=O)C1 | O=C1CC=CCC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CC=CCC(=O)C1 | 124.139 | 33.005 | 0.8647 | 2 | 0 |
94,650 | 3.70956 | 0.72653 | 0.65218 | 3.7646 | 80.4 | -0.246 | -0.0171 | 0.2289 | 1,730.0146 | 0.180486 | -424.221178 | -424.211106 | -424.210162 | -424.258897 | 34.924 | CC1COC1CCC=O | CC1COC1CCC=O | true | CCCCC1CCC1C | C1COC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
116,434 | 2.49223 | 1.44448 | 0.95934 | 4.0871 | 69.96 | -0.263 | 0.0106 | 0.2736 | 1,197.0867 | 0.148602 | -476.220017 | -476.211538 | -476.210594 | -476.253631 | 31.495 | OCC1OCCOC1=N | N=C1OCCOC1CO | false | CCC1CCCCC1C | N=C1COCCO1 | 131.131 | 30.5045 | -0.62863 | 4 | 2 |
47,304 | 2.82199 | 1.31358 | 0.98943 | 1.1424 | 72.25 | -0.2204 | -0.0306 | 0.1898 | 1,176.9784 | 0.148449 | -439.115331 | -439.106881 | -439.105937 | -439.149475 | 31.347 | O=C1CCC(=O)CNC1 | O=C1CCC(=O)CNC1 | true | CC1CCCC(C)CC1 | O=C1CCC(=O)CNC1 | 127.143 | 32.1177 | -0.492 | 3 | 1 |
127,977 | 4.73095 | 1.08274 | 0.88692 | 3.9439 | 80.89 | -0.2143 | -0.0608 | 0.1535 | 1,272.3535 | 0.12421 | -434.048982 | -434.040531 | -434.039587 | -434.082217 | 31.289 | CN=C1ON=C(N)C=C1 | CN=c1ccc(N)no1 | false | CCC1CCC(C)CC1 | N=c1cccno1 | 125.131 | 32.4024 | -0.2127 | 4 | 1 |
44,492 | 3.96008 | 1.66287 | 1.53438 | 4.7953 | 63.66 | -0.2529 | -0.0013 | 0.2515 | 863.7426 | 0.115599 | -457.775232 | -457.769437 | -457.768493 | -457.805309 | 24.091 | O=C1OC2C3CC2C1O3 | O=C1OC2C3CC2C1O3 | true | CC1CC2C3CC1C2C3 | O=C1OC2C3CC2C1O3 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
130,191 | 3.51296 | 1.66754 | 1.13246 | 2.6715 | 66.55 | -0.2138 | -0.0303 | 0.1836 | 971.2575 | 0.092379 | -448.89842 | -448.891427 | -448.890483 | -448.92977 | 26.331 | NC1=NNC2=C1ON=C2 | Nc1n[nH]c2cnoc12 | false | CC1CCC2CCCC12 | c1noc2cn[nH]c12 | 124.103 | 30.5671 | 0.1331 | 4 | 2 |
31,029 | 2.33665 | 1.33526 | 0.89835 | 1.5466 | 74.99 | -0.1919 | 0.0544 | 0.2463 | 1,297.2494 | 0.148405 | -435.31387 | -435.304385 | -435.303441 | -435.348663 | 34.525 | CCC1=C(N)NC(O)=N1 | CCc1nc(O)[nH]c1N | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 127.147 | 34.0429 | 0.2599 | 3 | 3 |
116,225 | 2.43596 | 1.3779 | 1.05538 | 0.8819 | 78.18 | -0.2324 | 0.0762 | 0.3086 | 1,213.6801 | 0.182779 | -424.210296 | -424.201223 | -424.200279 | -424.24474 | 34.094 | OCC1CCOC11CC1 | OCC1CCOC12CC2 | false | CCC1CCCC12CC2 | C1COC2(C1)CC2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
132,080 | 2.35105 | 1.8296 | 1.0289 | 5.091 | 61.51 | -0.226 | -0.0419 | 0.1841 | 1,011.8743 | 0.077461 | -521.930546 | -521.923604 | -521.92266 | -521.962074 | 26.203 | FC1=C(F)C(=O)NC=C1 | O=c1[nH]ccc(F)c1F | false | CC1CCCC(C)C1C | O=c1cccc[nH]1 | 131.081 | 26.9787 | 0.6531 | 1 | 1 |
23,285 | 3.9867 | 1.09397 | 1.04744 | 0.992 | 79.64 | -0.2271 | 0.0168 | 0.2439 | 1,215.4546 | 0.160306 | -419.129079 | -419.121019 | -419.120075 | -419.161422 | 31.856 | CC1C2CN1CC2=NO | CC1C2CN1CC2=NO | true | CCC1CC2CC1C2C | N=C1CN2CC1C2 | 126.159 | 33.7465 | 0.1505 | 3 | 1 |
123,485 | 5.28822 | 0.91785 | 0.8456 | 3.8746 | 70.57 | -0.2531 | -0.0359 | 0.2172 | 1,332.6575 | 0.124437 | -434.005974 | -433.998247 | -433.997303 | -434.039562 | 28.001 | C(N1CC1)C1=CON=N1 | c1onnc1CN1CC1 | false | C1CCC(CC2CC2)C1 | c1onnc1CN1CC1 | 125.131 | 29.575 | -0.1148 | 4 | 0 |
108,503 | 2.60031 | 1.39791 | 1.15804 | 1.447 | 84.17 | -0.2391 | 0.0785 | 0.3176 | 1,196.0278 | 0.207199 | -388.296317 | -388.287607 | -388.286663 | -388.329567 | 34.204 | CCC12CCC1OCC2 | CCC12CCOC1CC2 | false | CCC12CCCC1CC2 | C1CC2CCC2O1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
115,147 | 2.55054 | 1.29969 | 1.00764 | 3.9536 | 70.75 | -0.2613 | 0.0159 | 0.2773 | 1,211.5685 | 0.159432 | -460.207846 | -460.19882 | -460.197876 | -460.241734 | 33.182 | CC1C(CO)COC1=O | CC1C(=O)OCC1CO | false | CCC1CCC(C)C1C | O=C1CCCO1 | 130.143 | 30.6988 | -0.2122 | 3 | 1 |
47,508 | 2.81607 | 1.51342 | 1.11417 | 3.5226 | 69.45 | -0.2538 | 0.0067 | 0.2605 | 1,087.1531 | 0.136137 | -458.975673 | -458.967937 | -458.966993 | -459.008213 | 29.561 | O=C1COCC2(CC2)O1 | O=C1COCC2(CC2)O1 | true | CC1CCCC2(CC2)C1 | O=C1COCC2(CC2)O1 | 128.127 | 28.876 | 0.0924 | 3 | 0 |
123,148 | 5.5153 | 0.48495 | 0.46089 | 0.1667 | 88.45 | -0.2469 | 0.0842 | 0.331 | 2,497.2455 | 0.225152 | -426.621639 | -426.609592 | -426.608648 | -426.660765 | 41.517 | CCOCCOC(C)C | CCOCCOC(C)C | true | CCCCCCC(C)C | 132.203 | 37.581 | 1.4479 | 2 | 0 | |
56,723 | 2.0682 | 1.38723 | 1.25014 | 4.8462 | 69.85 | -0.3122 | -0.0094 | 0.3028 | 1,096.17 | 0.111579 | -416.809924 | -416.801014 | -416.800069 | -416.843986 | 31.798 | OC(C#N)C1(CC1)C#N | N#CC(O)C1(C#N)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 122.127 | 28.8998 | 0.17466 | 3 | 1 |
112,827 | 2.67213 | 1.03681 | 0.82456 | 2.4652 | 74.16 | -0.2551 | 0.0576 | 0.3126 | 1,411.869 | 0.182096 | -461.334081 | -461.3243 | -461.323356 | -461.368747 | 36.542 | OCC1CC(O)C1CO | OCC1CC(O)C1CO | true | CCC1CC(C)C1CC | C1CCC1 | 132.159 | 31.7754 | -1.032 | 3 | 3 |
71,773 | 3.22588 | 1.82095 | 1.60627 | 1.4828 | 72.9 | -0.2273 | 0.0733 | 0.3005 | 886.2086 | 0.150759 | -401.930122 | -401.923662 | -401.922718 | -401.960411 | 27.785 | OC12CC3C4C1C2CN34 | OC12CC3C4C1C2CN34 | true | CC12CC3C4CC1C2C43 | C1C2C3CN4C1C4C23 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
48,932 | 4.24618 | 1.48201 | 1.3008 | 3.3684 | 71.76 | -0.2374 | -0.0297 | 0.2078 | 957.2892 | 0.125413 | -400.698829 | -400.692255 | -400.69131 | -400.729844 | 26.324 | O=CC12CC3C4C3N1C24 | O=CC12CC3C4C3N1C42 | false | CCC12CC3C4C3C1C42 | C1C2C3C2N2C1C32 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
62,984 | 2.31165 | 1.63048 | 1.28845 | 3.3724 | 72.18 | -0.2516 | 0.0054 | 0.257 | 1,032.4317 | 0.134833 | -417.969527 | -417.961027 | -417.960083 | -418.002239 | 32.398 | CC1(O)C2CN2C1C#N | CC1(O)C(C#N)N2CC21 | false | CCC1C2CC2C1(C)C | C1CN2CC12 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
53,183 | 3.35921 | 1.13518 | 1.05316 | 1.2944 | 77.06 | -0.2254 | 0.0119 | 0.2373 | 1,204.9269 | 0.124456 | -400.716102 | -400.707924 | -400.70698 | -400.75029 | 29.281 | CC#CC1C2OC=NC12 | CC#CC1C2N=COC12 | false | CCCC1C2CCCC12 | C1=NC2CC2O1 | 121.139 | 34.093 | 0.4352 | 2 | 0 |
47,257 | 2.25868 | 1.72854 | 1.12429 | 4.2036 | 74.57 | -0.2301 | -0.0484 | 0.1817 | 1,081.7171 | 0.135974 | -421.858623 | -421.850385 | -421.84944 | -421.89207 | 30.372 | O=C1CCC=CCC1=O | O=C1CC=CCCC1=O | false | CC1CCCCCC1C | O=C1CC=CCCC1=O | 124.139 | 33.005 | 0.8647 | 2 | 0 |
47,557 | 2.4547 | 1.58379 | 1.09086 | 2.2293 | 74.56 | -0.2411 | -0.0198 | 0.2213 | 1,116.0994 | 0.16083 | -423.039503 | -423.03168 | -423.030736 | -423.071977 | 30.496 | O=C1CCCC2OC2C1 | O=C1CCCC2OC2C1 | true | CC1CCCC2CC2C1 | O=C1CCCC2OC2C1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
21,085 | 3.83693 | 2.01799 | 1.3336 | 3.1613 | 69.09 | -0.2495 | -0.0338 | 0.2157 | 857.9861 | 0.096499 | -357.636972 | -357.629788 | -357.628843 | -357.668699 | 25.498 | CN1N=CN=C1C#C | C#Cc1ncnn1C | false | CCC1CCCC1C | c1nc[nH]n1 | 107.116 | 28.938 | -0.2036 | 3 | 0 |
31,146 | 2.01766 | 1.74888 | 0.99436 | 2.6778 | 76.18 | -0.1687 | 0.0525 | 0.2212 | 1,187.6658 | 0.148568 | -435.269384 | -435.259932 | -435.258988 | -435.303299 | 35.189 | CNC1=C(N)OC=C1N | CNc1c(N)coc1N | false | CCC1C(C)CCC1C | c1ccoc1 | 127.147 | 37.0795 | 0.4857 | 4 | 3 |
76,989 | 3.14866 | 1.20655 | 1.02311 | 3.5047 | 76.16 | -0.2384 | -0.0254 | 0.213 | 1,213.6364 | 0.15647 | -423.006151 | -422.996877 | -422.995933 | -423.040443 | 33.911 | CC1C(C=O)C2OC12C | CC1C(C=O)C2OC12C | true | CCC1C(C)C2(C)CC12 | C1CC2OC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
62,963 | 2.08962 | 1.85252 | 1.42058 | 1.4662 | 79.24 | -0.225 | 0.0729 | 0.2979 | 1,035.1395 | 0.169795 | -403.083777 | -403.075137 | -403.074193 | -403.116267 | 34.557 | CC1(O)C2NC2C11CC1 | CC1(O)C2NC2C12CC2 | false | CC1(C)C2CC2C12CC2 | C1CC12CC1NC12 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
59,847 | 3.12714 | 0.90468 | 0.7788 | 0.5719 | 82.53 | -0.2249 | -0.0555 | 0.1694 | 1,560.9188 | 0.180088 | -420.445735 | -420.434893 | -420.433949 | -420.482302 | 38.863 | CC(C)NC(=N)C(C)=O | CC(=O)C(=N)NC(C)C | false | CC(C)CC(C)C(C)C | 128.175 | 36.6794 | 0.55067 | 2 | 2 | |
39,638 | 4.35476 | 0.98262 | 0.91733 | 2.4918 | 78.94 | -0.2294 | 0.0052 | 0.2345 | 1,322.5041 | 0.16001 | -423.003718 | -422.995384 | -422.99444 | -423.037945 | 29.978 | C1CC(O1)C1=CCOC1 | C1=C(C2CCO2)COC1 | false | C1CCC(C2CCC2)C1 | C1=C(C2CCO2)COC1 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
5,810 | 3.11049 | 1.23269 | 1.10498 | 2.0767 | 74.63 | -0.2523 | 0.0643 | 0.3167 | 1,209.7325 | 0.196642 | -387.346559 | -387.336134 | -387.33519 | -387.381209 | 39.023 | CC(O)CC(C)(C)O | CC(O)CC(C)(C)O | true | CC(C)CC(C)(C)C | 118.176 | 32.5956 | 0.5282 | 2 | 2 | |
101,427 | 2.68834 | 1.05789 | 0.98662 | 1.3157 | 65.04 | -0.2614 | -0.0396 | 0.2218 | 1,261.3278 | 0.133629 | -496.077253 | -496.068129 | -496.067185 | -496.111899 | 32.732 | OCC(O)C1OCC1=O | O=C1COC1C(O)CO | false | CCC(C)C1CCC1C | O=C1COC1 | 132.115 | 27.8396 | -1.6925 | 4 | 2 |
101,991 | 3.59908 | 0.71486 | 0.62484 | 4.3636 | 82.12 | -0.25 | -0.0684 | 0.1816 | 1,702.4319 | 0.11051 | -416.780753 | -416.771072 | -416.770128 | -416.816434 | 32.67 | CNC(C=O)C#CC#N | CNC(C#CC#N)C=O | false | CCCCC(CC)CC | 122.127 | 32.3007 | -0.69972 | 3 | 1 | |
66,582 | 2.83902 | 1.84778 | 1.55609 | 0.1424 | 84.41 | -0.2297 | 0.0951 | 0.3248 | 970.0775 | 0.185254 | -349.927007 | -349.919853 | -349.918909 | -349.958117 | 30.077 | CC12C3C1C1C3CCC21 | CC12C3CCC4C3C1C42 | false | CC12C3CCC4C3C1C42 | C1CC2C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
7,794 | 3.12418 | 1.91714 | 1.26468 | 3.0737 | 69.89 | -0.2285 | 0.0215 | 0.25 | 971.6664 | 0.155798 | -381.132321 | -381.124607 | -381.123663 | -381.164413 | 29.182 | CC1CNCC(=N)O1 | CC1CNCC(=N)O1 | true | CC1CCCC(C)C1 | N=C1CNCCO1 | 114.148 | 31.1434 | -0.02803 | 3 | 2 |
18,419 | 3.57514 | 1.86666 | 1.57538 | 1.9265 | 64.61 | -0.2484 | -0.0324 | 0.216 | 815.6393 | 0.09423 | -361.390312 | -361.383497 | -361.382553 | -361.421354 | 25.799 | O=C1CN2C(C#C)C12 | C#CC1C2C(=O)CN12 | false | CCC1C2CC(C)C12 | O=C1CN2CC12 | 107.112 | 28.122 | -0.7449 | 2 | 0 |
120,654 | 4.54261 | 0.72473 | 0.68287 | 2.0146 | 83.55 | -0.2412 | 0.0619 | 0.3031 | 1,735.8436 | 0.193598 | -404.303429 | -404.293781 | -404.292837 | -404.338749 | 35.158 | CCCC1NC11COC1 | CCCC1NC12COC2 | false | CCCC1CC12CCC2 | C1NC12COC2 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
75,293 | 2.20577 | 1.87921 | 1.15008 | 2.5742 | 81.77 | -0.2243 | -0.0194 | 0.2048 | 1,093.3173 | 0.159412 | -385.923215 | -385.915104 | -385.91416 | -385.956033 | 31.28 | CC1=CCC2CC(=O)C12 | CC1=CCC2CC(=O)C12 | true | CC1CCC2CC(C)C12 | O=C1CC2CC=CC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
87,668 | 3.58673 | 1.15204 | 0.99925 | 3.0121 | 81.31 | -0.2384 | -0.0483 | 0.1902 | 1,212.8347 | 0.147496 | -401.953065 | -401.944945 | -401.944001 | -401.985822 | 31.205 | CN1CC11CC(=O)C=C1 | CN1CC12C=CC(=O)C2 | false | CC1CCC2(C1)CC2C | O=C1C=CC2(CN2)C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
3,624 | 5.42551 | 3.80792 | 3.55447 | 1.5952 | 58.74 | -0.2176 | 0.081 | 0.2986 | 487.0866 | 0.116192 | -287.337578 | -287.333162 | -287.332218 | -287.365326 | 18.903 | C1C2C3C4C3N1C24 | C1C2C3C4C2N1C34 | false | C1C2C3C1C1C2C31 | C1C2C3C4C2N1C34 | 93.129 | 24.752 | -0.0714 | 1 | 0 |
18,955 | 6.93377 | 1.51275 | 1.46397 | 2.5306 | 59.15 | -0.246 | 0.0078 | 0.2539 | 826.0529 | 0.094727 | -398.493182 | -398.487158 | -398.486214 | -398.523575 | 22.783 | O=CN1C2C3OC2C13 | O=CN1C2C3OC2C31 | false | CCC1C2C3CC2C13 | N1C2C3OC2C13 | 111.1 | 24.14 | -1.0234 | 2 | 0 |
116,513 | 2.72721 | 1.10229 | 0.85921 | 2.4563 | 81.88 | -0.2395 | 0.0748 | 0.3143 | 1,407.7233 | 0.207431 | -425.42378 | -425.414383 | -425.413439 | -425.458099 | 35.542 | OCC1CCCCOC1 | OCC1CCCCOC1 | true | CCC1CCCCCC1 | C1CCCOCC1 | 130.187 | 35.2458 | 0.7954 | 2 | 1 |
118,424 | 2.09903 | 1.01967 | 0.78915 | 2.5348 | 80.01 | -0.2413 | 0.0345 | 0.2757 | 1,550.161 | 0.191525 | -441.513668 | -441.502014 | -441.50107 | -441.552425 | 39.673 | CCC(COC)C(N)=O | CCC(COC)C(N)=O | true | CCCC(CC)C(C)C | 131.175 | 34.8514 | 0.1443 | 2 | 1 |
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