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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
114,887 | 2.92499 | 1.14676 | 1.03242 | 0.1319 | 91.57 | -0.2713 | 0.0772 | 0.3486 | 1,338.1517 | 0.231789 | -352.371481 | -352.362695 | -352.361751 | -352.404887 | 35.124 | CCC1CC2CCCC12 | CCC1CC2CCCC12 | true | CCC1CC2CCCC12 | C1CC2CCC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
124,860 | 3.64574 | 1.32153 | 1.05706 | 1.915 | 74.08 | -0.2579 | -0.0226 | 0.2354 | 1,126.4313 | 0.137609 | -414.17075 | -414.162903 | -414.161959 | -414.203472 | 29.487 | CC1(CC1)C1=NNN=N1 | CC1(c2nn[nH]n2)CC1 | false | CC1(C2CCCC2)CC1 | C1CC1c1nn[nH]n1 | 124.147 | 30.7637 | 0.2512 | 3 | 1 |
120,098 | 4.07684 | 0.95102 | 0.87132 | 2.3087 | 79.46 | -0.2178 | 0.0622 | 0.28 | 1,396.9446 | 0.170321 | -403.028587 | -403.020065 | -403.019121 | -403.062242 | 32.346 | COCC1C2C3CC3N12 | COCC1C2C3CC3N12 | true | CCCC1C2C3CC3C12 | C1C2C1N1CC21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
91,637 | 2.77312 | 1.70326 | 1.48542 | 1.3757 | 80.18 | -0.2478 | 0.0809 | 0.3287 | 989.7016 | 0.186573 | -387.0895 | -387.082392 | -387.081448 | -387.120512 | 30.514 | OC1CC2CC1C1CC21 | OC1CC2CC1C1CC21 | true | CC1CC2CC1C1CC21 | C1CC2CC1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
47,606 | 2.32621 | 1.90164 | 1.14733 | 5.3834 | 71.85 | -0.2321 | 0.0171 | 0.2492 | 1,054.2762 | 0.150633 | -439.104019 | -439.09643 | -439.095485 | -439.136583 | 28.937 | O=C1NCCC2COC12 | O=C1NCCC2COC12 | true | CC1CCCC2CCC12 | O=C1NCCC2COC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
127,492 | 3.22198 | 1.46954 | 1.01664 | 2.0981 | 79.36 | -0.1922 | -0.065 | 0.1272 | 1,121.9833 | 0.126094 | -430.256357 | -430.248131 | -430.247187 | -430.289112 | 30.935 | CN1N=C(N)N=CC1=N | Cn1nc(N)ncc1=N | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 125.135 | 31.2701 | -1.12323 | 5 | 2 |
93,684 | 3.1389 | 1.14712 | 1.06314 | 1.0425 | 88.41 | -0.2419 | 0.0222 | 0.2641 | 1,299.6365 | 0.204898 | -388.312569 | -388.303 | -388.302055 | -388.346217 | 37.473 | CC1COC(C)(C)C=C1 | CC1C=CC(C)(C)OC1 | false | CC1CCC(C)(C)CC1 | C1=CCOCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
53,856 | 4.38777 | 0.74349 | 0.64101 | 6.0218 | 72.04 | -0.2617 | -0.0696 | 0.1921 | 1,631.974 | 0.123143 | -434.111493 | -434.101829 | -434.100884 | -434.147356 | 33.683 | NC(=N)C(=O)CCC#N | N#CCCC(=O)C(=N)N | false | CCCCC(C)C(C)C | 125.131 | 31.7681 | -0.20475 | 3 | 2 | |
6,694 | 6.59869 | 0.75625 | 0.70403 | 5.407 | 83.05 | -0.2823 | -0.0367 | 0.2455 | 1,566.3186 | 0.140747 | -326.730318 | -326.721205 | -326.720261 | -326.764489 | 32.128 | CC(C)CC#CC#N | CC(C)CC#CC#N | true | CCCCCC(C)C | 107.156 | 32.844 | 1.55948 | 1 | 0 | |
91,386 | 2.99993 | 1.19464 | 1.03824 | 1.6959 | 85.11 | -0.2386 | 0.0787 | 0.3173 | 1,287.887 | 0.206845 | -388.29989 | -388.291043 | -388.290098 | -388.333504 | 34.551 | CC1OC2CC(C)CC12 | CC1CC2OC(C)C2C1 | false | CC1CC2CC(C)C2C1 | C1CC2COC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
113,748 | 3.58589 | 0.8563 | 0.74803 | 3.4606 | 73.37 | -0.2733 | 0.0095 | 0.2828 | 1,482.7168 | 0.146019 | -439.065239 | -439.055338 | -439.054394 | -439.10088 | 34.983 | OCC1CC1C(O)C#N | N#CC(O)C1CC1CO | false | CCC(C)C1CC1CC | C1CC1 | 127.143 | 30.3026 | -0.50072 | 3 | 2 |
26,604 | 2.36682 | 1.87741 | 1.051 | 3.3647 | 80.2 | -0.1765 | -0.0184 | 0.158 | 1,077.6585 | 0.126805 | -434.103898 | -434.095901 | -434.094957 | -434.135965 | 31.442 | NC1=C(N)C(=N)OC=C1 | N=c1occc(N)c1N | false | CC1CCCC(C)C1C | N=c1cccco1 | 125.131 | 33.3875 | -0.07653 | 4 | 3 |
8,323 | 5.42344 | 1.28677 | 1.26962 | 2.9347 | 72.07 | -0.2388 | -0.0181 | 0.2207 | 1,014.8939 | 0.153145 | -347.803388 | -347.79589 | -347.794945 | -347.835894 | 28.717 | O=C1CC2(CCC2)C1 | O=C1CC2(CCC2)C1 | true | CC1CC2(CCC2)C1 | O=C1CC2(CCC2)C1 | 110.156 | 30.525 | 1.5196 | 1 | 0 |
94,791 | 2.84392 | 1.4924 | 1.09003 | 3.5023 | 81.36 | -0.2333 | 0.0344 | 0.2677 | 1,157.1652 | 0.172332 | -403.191768 | -403.183054 | -403.18211 | -403.225195 | 32.597 | CN1CCC2(CC2)C1=O | CN1CCC2(CC2)C1=O | true | CC1CCC2(CC2)C1C | O=C1NCCC12CC2 | 125.171 | 33.921 | 0.6287 | 1 | 0 |
25,866 | 4.28717 | 1.13871 | 0.89973 | 0.4044 | 63.91 | -0.237 | -0.042 | 0.195 | 1,181.914 | 0.089352 | -489.932771 | -489.924899 | -489.923955 | -489.9656 | 28.596 | NC(=O)C1=COC(=N)O1 | N=c1occ(C(N)=O)o1 | false | CC1CCC(C(C)C)C1 | N=c1occo1 | 128.087 | 25.3466 | -0.54903 | 4 | 2 |
31,421 | 3.10348 | 1.29053 | 0.91682 | 3.0329 | 77.87 | -0.2054 | -0.0302 | 0.1752 | 1,219.633 | 0.125182 | -437.913799 | -437.905942 | -437.904997 | -437.946289 | 29.737 | COC1=CC(=N)OC=C1 | COc1ccoc(=N)c1 | false | CCC1CCCC(C)C1 | N=c1cccco1 | 125.127 | 31.1147 | 0.76767 | 3 | 1 |
119,482 | 3.67894 | 0.98477 | 0.90068 | 1.2807 | 86.28 | -0.216 | 0.0741 | 0.29 | 1,416.9691 | 0.193837 | -367.132734 | -367.123855 | -367.122911 | -367.166647 | 34.462 | CCCC12CC1C1CN21 | CCCC12CC1C1CN12 | false | CCCC12CC1C1CC12 | C1C2C1N1CC21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
22,620 | 2.6717 | 1.5316 | 1.22954 | 1.4579 | 72.99 | -0.2346 | -0.0117 | 0.2228 | 1,046.8571 | 0.122501 | -437.787765 | -437.779701 | -437.778756 | -437.820142 | 31.023 | CC12OC(C=C1)C2=NO | CC12C=CC(O1)C2=NO | false | CCC1C2CCC1(C)C2 | N=C1C2C=CC1O2 | 125.127 | 31.6395 | 0.5439 | 3 | 1 |
2,406 | 6.40173 | 2.17479 | 2.04446 | 2.8713 | 54 | -0.2409 | 0.0032 | 0.2441 | 643.087 | 0.102194 | -344.409533 | -344.403693 | -344.402749 | -344.438937 | 22.467 | OC1C2CC1C2=O | O=C1C2CC1C2O | false | CC1C2CC1C2C | O=C1C2CC1C2 | 98.101 | 22.6108 | -0.4339 | 2 | 1 |
30,032 | 3.25035 | 1.57891 | 1.11569 | 2.9849 | 78.6 | -0.1974 | -0.0041 | 0.1933 | 1,039.8391 | 0.127303 | -400.780791 | -400.773646 | -400.772702 | -400.812131 | 28.648 | OC1C=CC2=CNC=C12 | OC1C=Cc2c[nH]cc21 | false | CC1CCC2CCCC12 | C1=Cc2c[nH]cc2C1 | 121.139 | 34.7865 | 1.0749 | 1 | 2 |
26,370 | 2.50142 | 1.34303 | 1.08751 | 3.8994 | 84.66 | -0.2089 | 0.0382 | 0.247 | 1,232.9874 | 0.182888 | -383.325956 | -383.31647 | -383.315526 | -383.360507 | 35.197 | CC(C)N1C=CN=C1C | Cc1nccn1C(C)C | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 124.187 | 37.349 | 1.77242 | 2 | 0 |
1,528 | 8.25695 | 1.16933 | 1.05725 | 2.2747 | 58.61 | -0.2445 | 0.035 | 0.2795 | 1,087.5512 | 0.135431 | -362.941094 | -362.932206 | -362.931261 | -362.975697 | 29.342 | CNC(=O)CCO | CNC(=O)CCO | true | CCCC(C)CC | 103.121 | 25.7695 | -0.8852 | 2 | 2 | |
72,644 | 2.0104 | 1.89506 | 1.57672 | 1.4792 | 82.65 | -0.2404 | 0.0133 | 0.2538 | 1,018.0463 | 0.182746 | -387.101101 | -387.092639 | -387.091695 | -387.133358 | 34.249 | CC12CCC1(O)C=CC2 | CC12CC=CC1(O)CC2 | false | CC12CCCC1(C)CC2 | C1=CC2CCC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
67,554 | 2.52086 | 1.8715 | 1.55196 | 5.3462 | 60.92 | -0.2442 | 0.0061 | 0.2503 | 879.9021 | 0.100114 | -473.770008 | -473.7628 | -473.761856 | -473.801407 | 27.975 | OC12C3OC3C1NC2=O | O=C1NC2C3OC3C12O | false | CC1CC2C3CC3C12C | O=C1NC2C3OC3C12 | 127.099 | 25.5415 | -2.0031 | 3 | 2 |
84,880 | 2.09364 | 1.74062 | 1.32211 | 2.0077 | 81.68 | -0.2423 | 0.0299 | 0.2722 | 1,102.45 | 0.194525 | -404.373579 | -404.364377 | -404.363433 | -404.406651 | 35.93 | CC1N=COCC1(C)C | CC1N=COCC1(C)C | true | CC1CCCCC1(C)C | C1=NCCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
40,332 | 4.44678 | 1.28968 | 1.26267 | 0.7881 | 74.87 | -0.2102 | 0.0642 | 0.2744 | 1,037.4976 | 0.136888 | -380.709833 | -380.702908 | -380.701964 | -380.741583 | 27.434 | C1NC1C12C3C4C3N1C24 | C1NC1C12C3C4C3N1C42 | false | C1CC1C12C3C4C3C1C42 | C1NC1C12C3C4C3N1C42 | 120.155 | 30.9167 | -0.977 | 2 | 1 |
120,190 | 3.5488 | 0.84069 | 0.76679 | 1.6262 | 86.55 | -0.2508 | 0.0724 | 0.3232 | 1,601.9294 | 0.205843 | -388.239962 | -388.230616 | -388.229672 | -388.274475 | 35.882 | CCCC1C2CC1C2O | CCCC1C2CC1C2O | true | CCCC1C2CC1C2C | C1C2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
37,639 | 2.9577 | 2.28649 | 2.07242 | 1.4529 | 64.58 | -0.2428 | 0.0747 | 0.3175 | 758.2801 | 0.128483 | -437.840854 | -437.835392 | -437.834448 | -437.870413 | 23.557 | C1OC2OC3C4C2N4C13 | C1OC2OC3C1N1C2C31 | false | C1CC2C3CC1C1C2C31 | C1OC2OC3C1N1C2C31 | 125.127 | 27.816 | -0.8235 | 3 | 0 |
42,253 | 3.05113 | 1.1247 | 1.00404 | 5.921 | 67.84 | -0.2894 | -0.0919 | 0.1975 | 1,161.5136 | 0.074501 | -435.433168 | -435.424725 | -435.423781 | -435.467381 | 29.102 | O=C(C#C)C1OC1C#N | C#CC(=O)C1OC1C#N | false | CCC(C)C1CC1CC | C1CO1 | 121.095 | 28.114 | -0.52032 | 3 | 0 |
59,904 | 3.28978 | 0.7058 | 0.69646 | 2.5427 | 81.07 | -0.2493 | -0.0396 | 0.2097 | 1,745.9356 | 0.178161 | -424.264849 | -424.253999 | -424.253055 | -424.302702 | 37.806 | CC(C)CC(=O)CC=O | CC(C)CC(=O)CC=O | true | CCCC(C)CC(C)C | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
93,766 | 2.92523 | 1.34779 | 0.95573 | 5.3007 | 78.99 | -0.2166 | -0.0254 | 0.1913 | 1,212.6036 | 0.147761 | -439.122592 | -439.11387 | -439.112926 | -439.155798 | 33.18 | CC1OCC(N)=CC1=O | CC1OCC(N)=CC1=O | true | CC1CCC(C)C(C)C1 | O=C1C=CCOC1 | 127.143 | 32.6914 | -0.1832 | 3 | 1 |
115,320 | 2.52446 | 1.41214 | 1.05103 | 2.7152 | 77.31 | -0.2276 | 0.0234 | 0.251 | 1,213.1246 | 0.171213 | -440.32194 | -440.312463 | -440.311519 | -440.356498 | 33.783 | COC1CCN(C)C1=O | COC1CCN(C)C1=O | true | CCC1CCC(C)C1C | O=C1CCCN1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
56,643 | 2.35389 | 1.33468 | 0.99168 | 3.231 | 71.95 | -0.2703 | 0.0111 | 0.2814 | 1,208.1261 | 0.145116 | -439.072856 | -439.062998 | -439.062054 | -439.107402 | 36.044 | CC1(CC1O)C(O)C#N | CC1(C(O)C#N)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 127.143 | 30.3506 | -0.35822 | 3 | 2 |
77,516 | 2.39488 | 1.79155 | 1.29185 | 2.3082 | 75.47 | -0.2304 | 0.0097 | 0.2401 | 1,027.7075 | 0.157454 | -422.988534 | -422.979816 | -422.978872 | -423.020966 | 34.812 | CC1C2(O)CC1(O)C=C2 | CC1C2(O)C=CC1(O)C2 | false | CC1C2(C)CCC1(C)C2 | C1=CC2CC1C2 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
78,510 | 2.55219 | 1.57525 | 1.30466 | 2.5433 | 68.15 | -0.2303 | 0.0689 | 0.2992 | 1,014.6044 | 0.134802 | -458.891467 | -458.883279 | -458.882334 | -458.923552 | 32.373 | OC1C2C3(O)CC1C23O | OC1C2CC3(O)C1C23O | false | CC1C2CC3(C)C1C23C | C1C2CC3C1C23 | 128.127 | 27.5034 | -1.5272 | 3 | 3 |
114,545 | 2.6117 | 1.45305 | 1.13468 | 2.8527 | 77.84 | -0.2423 | 0.0755 | 0.3178 | 1,151.4796 | 0.18342 | -424.20666 | -424.19827 | -424.197326 | -424.23935 | 33.407 | CC12CC(C1)OC2CO | CC12CC(C1)OC2CO | true | CCC1CC2CC1(C)C2 | C1OC2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
94,692 | 2.94728 | 1.46017 | 1.32394 | 2.6349 | 77.11 | -0.2392 | 0.076 | 0.3151 | 1,073.0463 | 0.184095 | -424.231026 | -424.222989 | -424.222045 | -424.262977 | 32.988 | CC12CC(O1)C(O)CC2 | CC12CCC(O)C(C1)O2 | false | CC1CCC2(C)CC1C2 | C1CC2CC(C1)O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
80,156 | 2.42719 | 1.62831 | 1.36013 | 3.8622 | 69.73 | -0.231 | -0.0941 | 0.137 | 998.5281 | 0.123604 | -437.886076 | -437.878148 | -437.877203 | -437.918698 | 29.693 | CC1C2N1CC(=O)C2=O | CC1C2C(=O)C(=O)CN12 | false | CC1CC2C(C)C2C1C | O=C1CN2CC2C1=O | 125.127 | 29.97 | -0.7891 | 3 | 0 |
83,783 | 2.80304 | 1.85995 | 1.65513 | 1.5484 | 73.05 | -0.2442 | 0.0727 | 0.3169 | 904.8492 | 0.162455 | -422.990553 | -422.983771 | -422.982827 | -423.021275 | 28.591 | OC1C2OCC3CC2C13 | OC1C2OCC3CC2C31 | false | CC1C2CCC3CC2C31 | C1OC2CC3C1CC23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
56,824 | 2.49108 | 1.20308 | 0.9466 | 2.1603 | 77.95 | -0.2524 | 0.0358 | 0.2882 | 1,287.4365 | 0.155931 | -422.962407 | -422.952106 | -422.951162 | -422.997808 | 37.614 | CC1C(O)C1C(O)C#C | C#CC(O)C1C(C)C1O | false | CCC(C)C1C(C)C1C | C1CC1 | 126.155 | 33.5006 | -0.3927 | 2 | 2 |
133,700 | 3.60417 | 1.02716 | 0.96984 | 2.7734 | 57.78 | -0.2666 | 0.0705 | 0.3371 | 1,226.7902 | 0.119934 | -569.385403 | -569.376864 | -569.37592 | -569.419477 | 30.807 | CC1CC(O1)C(F)(F)F | CC1CC(C(F)(F)F)O1 | false | CC1CC(C(C)(C)C)C1 | C1COC1 | 140.104 | 25.007 | 1.7261 | 1 | 0 |
128,887 | 5.93558 | 1.00074 | 0.85636 | 0.6476 | 66.31 | -0.3282 | -0.1235 | 0.2047 | 1,176.7364 | 0.043175 | -446.533049 | -446.52626 | -446.525315 | -446.564833 | 23.311 | N#CC1=NN=C(O1)C#N | N#Cc1nnc(C#N)o1 | false | CCC1CCC(CC)C1 | c1nnco1 | 120.071 | 23.728 | -0.18704 | 5 | 0 |
80,469 | 2.20377 | 1.71102 | 1.52764 | 2.4101 | 68.29 | -0.2428 | -0.0327 | 0.2101 | 965.9895 | 0.136889 | -458.970739 | -458.963058 | -458.962113 | -459.002786 | 30.313 | OC1C2CC(O)C(=O)C12 | O=C1C(O)CC2C(O)C12 | false | CC1CC2C(C)C2C1C | O=C1CCC2CC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
125,245 | 4.1368 | 0.95317 | 0.81523 | 3.5639 | 72.36 | -0.2668 | -0.0229 | 0.2439 | 1,358.8979 | 0.112406 | -416.829111 | -416.820732 | -416.819788 | -416.863353 | 29.358 | CC1=CC(CC#N)=NO1 | Cc1cc(CC#N)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 122.127 | 30.557 | 1.0491 | 3 | 0 |
31,325 | 2.92628 | 1.26113 | 0.88784 | 2.1308 | 79.88 | -0.2018 | -0.0367 | 0.1651 | 1,253.3548 | 0.125815 | -434.121891 | -434.113316 | -434.112372 | -434.155551 | 30.504 | CNC1=C(NC=N1)C=O | CNc1nc[nH]c1C=O | false | CCC1CCCC1CC | c1c[nH]cn1 | 125.131 | 33.5219 | 0.2639 | 3 | 2 |
78,406 | 2.61593 | 1.81691 | 1.45832 | 3.8351 | 71.88 | -0.2373 | 0.0074 | 0.2447 | 943.0017 | 0.136761 | -417.95357 | -417.945941 | -417.944997 | -417.98565 | 29.498 | CC1C2C3NC(=O)C3N12 | CC1C2C3NC(=O)C3N12 | true | CC1CC2C1C1C(C)C21 | O=C1NC2C3CN3C12 | 124.143 | 30.8077 | -1.0603 | 2 | 1 |
118,115 | 3.25028 | 0.74726 | 0.68936 | 1.7007 | 75.72 | -0.2571 | 0.0655 | 0.3226 | 1,702.8808 | 0.179397 | -461.332959 | -461.322147 | -461.321203 | -461.369813 | 38.146 | CC1OC1C(O)CCO | CC1OC1C(O)CCO | true | CCCC(C)C1CC1C | C1CO1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
76,904 | 2.2549 | 1.75236 | 1.42748 | 2.2176 | 76.14 | -0.2474 | 0.0501 | 0.2975 | 1,028.3741 | 0.184627 | -424.226803 | -424.218491 | -424.217547 | -424.259693 | 32.912 | OC1C(O)C2CCCC12 | OC1C(O)C2CCCC12 | true | CC1C(C)C2CCCC12 | C1CC2CCC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
57,582 | 2.98301 | 0.7655 | 0.71839 | 3.1857 | 82.21 | -0.2648 | -0.0716 | 0.1932 | 1,612.3514 | 0.131109 | -421.817092 | -421.806526 | -421.805582 | -421.854246 | 35.514 | CC(C)(C=O)C#CC=O | CC(C)(C#CC=O)C=O | false | CCCCC(C)(C)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
96,244 | 2.34222 | 1.46785 | 1.03146 | 0.4185 | 94.75 | -0.2163 | -0.0105 | 0.2058 | 1,257.4996 | 0.208173 | -351.171071 | -351.162396 | -351.161452 | -351.20399 | 34.793 | CC1CCCC=CC=C1 | CC1C=CC=CCCC1 | false | CC1CCCCCCC1 | C1=CCCCCC=C1 | 122.211 | 41.295 | 2.9188 | 0 | 0 |
20,619 | 3.29339 | 2.03364 | 1.26995 | 2.4421 | 63.63 | -0.1957 | 0.0483 | 0.244 | 910.0564 | 0.119505 | -396.002878 | -395.994494 | -395.99355 | -396.035359 | 30.212 | CC1=C(O)NN=C1N | Cc1c(N)n[nH]c1O | false | CC1CCC(C)C1C | c1cn[nH]c1 | 113.12 | 29.4019 | 0.00592 | 3 | 3 |
47,678 | 2.24508 | 1.80387 | 1.10988 | 4.4656 | 70.18 | -0.2638 | -0.0025 | 0.2613 | 1,077.7427 | 0.138281 | -455.198015 | -455.190031 | -455.189087 | -455.231164 | 29.856 | N=C1CCCNC(=O)O1 | N=C1CCCNC(=O)O1 | true | CC1CCCCC(C)C1 | N=C1CCCNC(=O)O1 | 128.131 | 31.4444 | 0.48367 | 3 | 2 |
12,733 | 2.68665 | 2.02955 | 1.68773 | 1.2479 | 74.09 | -0.2416 | 0.0767 | 0.3183 | 908.1758 | 0.17665 | -348.982856 | -348.974657 | -348.973713 | -349.015131 | 31.725 | CC1CC2CCC12O | CC1CC2CCC12O | true | CC1CC2CCC12C | C1CC2CCC12 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
90,730 | 2.46154 | 1.54403 | 1.29044 | 1.7477 | 83.61 | -0.2321 | 0.023 | 0.255 | 1,102.7785 | 0.18369 | -387.098704 | -387.090344 | -387.0894 | -387.131478 | 33.176 | CC1=CCC2C(O)CC12 | CC1=CCC2C(O)CC12 | true | CC1CC2C(C)CCC12 | C1=CC2CCC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
77,512 | 2.39568 | 1.64005 | 1.45489 | 1.7367 | 75.68 | -0.2316 | 0.0063 | 0.2379 | 1,032.985 | 0.156599 | -422.990953 | -422.981996 | -422.981051 | -423.023769 | 34.737 | CC12OC(C)(C=C1)C2O | CC12C=CC(C)(O1)C2O | false | CC1C2(C)CCC1(C)C2 | C1=CC2CC1O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
93,953 | 3.9987 | 0.93518 | 0.81825 | 1.8497 | 82.81 | -0.2394 | 0.0786 | 0.318 | 1,472.4772 | 0.195441 | -404.330093 | -404.321039 | -404.320095 | -404.36479 | 33.891 | CC1COC(C1)C1CN1 | CC1COC(C2CN2)C1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CN2)C1 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
11,990 | 2.49332 | 2.07527 | 1.70477 | 0.2207 | 81.19 | -0.249 | 0.0859 | 0.3349 | 944.9391 | 0.199704 | -313.052029 | -313.043459 | -313.042514 | -313.083995 | 34.104 | CC1C2CC2C1(C)C | CC1C2CC2C1(C)C | true | CC1C2CC2C1(C)C | C1CC2CC12 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
17,722 | 4.47943 | 2.53391 | 2.06835 | 1.606 | 71.67 | -0.2267 | 0.0943 | 0.321 | 707.0213 | 0.145238 | -326.630253 | -326.624787 | -326.623843 | -326.659357 | 23.507 | C1C2C3C4CCC13N24 | C1CC23CC4C2C1N43 | false | C1CC23CC4C2C1C43 | C1CC23CC4C2C1N43 | 107.156 | 29.487 | 0.6053 | 1 | 0 |
88,007 | 2.89994 | 1.28703 | 1.11633 | 1.8398 | 79.75 | -0.2257 | 0.0666 | 0.2923 | 1,191.8697 | 0.169843 | -403.08654 | -403.077777 | -403.076833 | -403.119941 | 33.572 | CC1NC11COC11CC1 | CC1NC12COC21CC1 | false | CC1CC12CCC21CC1 | C1NC12COC21CC1 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
131,404 | 5.7846 | 0.95517 | 0.87637 | 1.977 | 73.55 | -0.2364 | 0 | 0.2364 | 1,299.6998 | 0.125184 | -437.875127 | -437.867479 | -437.866535 | -437.907814 | 29.076 | OC1=NOC(=C1)C1CC1 | Oc1cc(C2CC2)on1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CC2)on1 | 125.127 | 30.1428 | 1.2576 | 3 | 1 |
19,576 | 3.53204 | 2.49122 | 2.0965 | 4.0884 | 59.86 | -0.2444 | -0.0073 | 0.2371 | 688.2339 | 0.108357 | -382.501496 | -382.49584 | -382.494896 | -382.53104 | 22.982 | O=C1C2CC1C1OC21 | O=C1C2CC1C1OC21 | true | CC1C2CC1C1CC21 | O=C1C2CC1C1OC21 | 110.112 | 25.265 | -0.0274 | 2 | 0 |
74,433 | 3.00939 | 1.57041 | 1.28149 | 1.7149 | 83.87 | -0.2072 | 0.0134 | 0.2206 | 1,075.9955 | 0.171378 | -365.988539 | -365.980548 | -365.979604 | -366.020437 | 32.169 | CC1=CC2(C)CC3C1N23 | CC1=CC2(C)CC3C1N32 | false | CC1CC2(C)CC3C1C32 | C1=CC2C3CC1N23 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
4,415 | 3.72368 | 1.98142 | 1.29326 | 5.2097 | 64.49 | -0.2076 | -0.0256 | 0.182 | 861.4221 | 0.097751 | -398.676693 | -398.670299 | -398.669355 | -398.707079 | 24.944 | OC1=CC=CC(=O)N1 | O=c1cccc(O)[nH]1 | false | CC1CCCC(C)C1 | O=c1cccc[nH]1 | 111.1 | 28.7275 | 0.0805 | 2 | 2 |
94,709 | 3.30742 | 1.23757 | 1.05743 | 2.5508 | 82.59 | -0.2349 | 0.0736 | 0.3084 | 1,242.7515 | 0.195079 | -404.341998 | -404.333194 | -404.33225 | -404.374931 | 34.729 | CC1CC2NC2(C)CO1 | CC1CC2NC2(C)CO1 | true | CC1CCC2(C)CC2C1 | C1CC2NC2CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
105,080 | 2.3894 | 1.19724 | 1.09488 | 1.274 | 89.87 | -0.2083 | 0.0872 | 0.2955 | 1,316.3522 | 0.215978 | -368.366774 | -368.356669 | -368.355725 | -368.401981 | 38.567 | CCC1(CC1)N1CC1C | CCC1(N2CC2C)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1N1CC1 | 125.215 | 38.424 | 1.6331 | 1 | 0 |
12,254 | 3.26773 | 1.59194 | 1.20238 | 2.3762 | 57.2 | -0.2528 | -0.0053 | 0.2475 | 976.3089 | 0.119004 | -436.944631 | -436.936562 | -436.935618 | -436.977481 | 28.712 | NC1C(CO)OC1=O | NC1C(=O)OC1CO | false | CCC1CC(C)C1C | O=C1CCO1 | 117.104 | 24.9412 | -1.7686 | 4 | 2 |
115,914 | 3.61984 | 1.12201 | 0.94455 | 2.3097 | 78.42 | -0.2543 | 0.084 | 0.3382 | 1,301.9728 | 0.183183 | -424.220343 | -424.211799 | -424.210855 | -424.253607 | 32.827 | CCC1CC2OC2CO1 | CCC1CC2OC2CO1 | true | CCC1CCC2CC2C1 | C1CC2OC2CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
35,918 | 2.80046 | 1.56567 | 1.24018 | 5.8569 | 68.31 | -0.2791 | 0.0262 | 0.3053 | 1,012.6384 | 0.125875 | -437.874512 | -437.8671 | -437.866156 | -437.906735 | 27.875 | N#CC1COCC2OC12 | N#CC1COCC2OC12 | true | CCC1CCCC2CC12 | C1CC2OC2CO1 | 125.127 | 28.583 | -0.07622 | 3 | 0 |
104,695 | 2.6884 | 1.34032 | 1.10441 | 2.4047 | 70.85 | -0.2441 | 0.0574 | 0.3015 | 1,147.7983 | 0.159267 | -460.100076 | -460.091432 | -460.090488 | -460.133375 | 32.921 | OCC1(CO)C2COC12 | OCC1(CO)C2COC21 | false | CCC1(CC)C2CCC21 | C1OC2CC12 | 130.143 | 29.8346 | -1.014 | 3 | 2 |
101,620 | 3.35241 | 0.69724 | 0.66625 | 1.2363 | 88.46 | -0.257 | 0.0564 | 0.3135 | 1,785.1048 | 0.202305 | -388.259749 | -388.248285 | -388.247341 | -388.296777 | 41.464 | CC(CO)CC(C)C#C | C#CC(C)CC(C)CO | false | CCC(C)CC(C)CC | 126.199 | 38.8638 | 1.2742 | 1 | 1 | |
29,133 | 3.10963 | 1.37828 | 0.96139 | 2.3998 | 84.47 | -0.1838 | -0.0231 | 0.1606 | 1,197.2407 | 0.137075 | -418.052658 | -418.044349 | -418.043405 | -418.085158 | 32.332 | CC1=COC(=N)C(N)=C1 | Cc1coc(=N)c(N)c1 | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 124.143 | 33.7121 | 0.64969 | 3 | 2 |
51,040 | 2.19521 | 1.40901 | 1.00745 | 4.4069 | 67.27 | -0.2605 | -0.0211 | 0.2394 | 1,164.5218 | 0.111569 | -453.93693 | -453.928339 | -453.927395 | -453.970941 | 29.978 | O=COC1(CNC1)C#N | N#CC1(OC=O)CNC1 | false | CCCC1(CC)CCC1 | C1CNC1 | 126.115 | 28.3627 | -0.97502 | 4 | 1 |
46,908 | 3.16436 | 1.37097 | 1.04482 | 3.067 | 75.69 | -0.234 | -0.0185 | 0.2155 | 1,145.9041 | 0.160345 | -423.029422 | -423.021558 | -423.020614 | -423.062093 | 30.745 | O=C1CCC2CC2OC1 | O=C1CCC2CC2OC1 | true | CC1CCC2CC2CC1 | O=C1CCC2CC2OC1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
10,450 | 3.30533 | 1.57743 | 1.25053 | 2.1026 | 67.48 | -0.259 | -0.0393 | 0.2197 | 973.5157 | 0.116832 | -362.610607 | -362.602431 | -362.601487 | -362.643563 | 29.363 | O=CC1(CC#C)CN1 | C#CCC1(C=O)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 109.128 | 30.2477 | -0.4494 | 2 | 1 |
86,046 | 3.55682 | 0.84405 | 0.79434 | 2.9287 | 86.66 | -0.2435 | -0.0192 | 0.2243 | 1,551.0734 | 0.203122 | -388.301215 | -388.290957 | -388.290013 | -388.336969 | 37.898 | CC1CC(C)(CC=O)C1 | CC1CC(C)(CC=O)C1 | true | CCCC1(C)CC(C)C1 | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
10,858 | 3.71535 | 1.53388 | 1.30596 | 2.0729 | 69.19 | -0.2535 | 0.0055 | 0.259 | 976.1202 | 0.15476 | -384.947619 | -384.939777 | -384.938833 | -384.979578 | 30.291 | OC1CCC(O)C=C1 | OC1C=CC(O)CC1 | false | CC1CCC(C)CC1 | C1=CCCCC1 | 114.144 | 30.3876 | 0.0582 | 2 | 2 |
7,939 | 3.78381 | 1.74236 | 1.22026 | 2.4227 | 62.77 | -0.2469 | -0.0376 | 0.2094 | 938.4609 | 0.118487 | -399.863838 | -399.856153 | -399.855209 | -399.896355 | 27.266 | CN1CC(=O)CC1=O | CN1CC(=O)CC1=O | true | CC1CC(C)C(C)C1 | O=C1CNC(=O)C1 | 113.116 | 27.261 | -0.5824 | 2 | 0 |
116,237 | 2.04949 | 1.57471 | 1.01115 | 1.6065 | 78.65 | -0.2389 | 0.0196 | 0.2585 | 1,243.9817 | 0.170362 | -440.291078 | -440.281397 | -440.280453 | -440.326659 | 33.901 | COC1CCOC1=NC | CN=C1OCCC1OC | false | CCC1CCCC1CC | N=C1CCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
89,732 | 2.49517 | 1.44061 | 1.21695 | 2.4157 | 71.67 | -0.2516 | 0.0624 | 0.3141 | 1,102.705 | 0.155974 | -460.121651 | -460.112186 | -460.111242 | -460.155284 | 35.896 | CC1(O)C(O)CC11CO1 | CC1(O)C(O)CC12CO2 | false | CC1CC2(CC2)C1(C)C | C1CC2(C1)CO2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
42,086 | 3.67709 | 1.17056 | 1.13904 | 1.5574 | 83.54 | -0.2326 | 0.0252 | 0.2578 | 1,181.1176 | 0.185203 | -387.107404 | -387.09946 | -387.098516 | -387.141203 | 30.963 | C1CC2(CCC=C2)CO1 | C1=CC2(CC1)CCOC2 | false | C1CCC2(C1)CCCC2 | C1=CC2(CC1)CCOC2 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
76,855 | 3.05829 | 1.44125 | 1.18341 | 2.6994 | 77.55 | -0.2215 | 0.054 | 0.2755 | 1,101.4831 | 0.171187 | -403.069061 | -403.060943 | -403.059998 | -403.101252 | 32.465 | CC1C(O)C2C1C1CN21 | CC1C(O)C2C1C1CN12 | false | CC1C(C)C2C3CC3C12 | C1CC2C1C1CN21 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
109,827 | 3.44952 | 0.95057 | 0.88806 | 2.0276 | 71.95 | -0.2669 | 0.0279 | 0.2948 | 1,333.2521 | 0.146954 | -439.071627 | -439.062073 | -439.061129 | -439.107402 | 34.168 | OCC1C(O)C1CC#N | N#CCC1C(O)C1CO | false | CCCC1C(C)C1CC | C1CC1 | 127.143 | 30.3026 | -0.50072 | 3 | 2 |
30,647 | 3.54124 | 0.96851 | 0.83261 | 1.8515 | 89.36 | -0.1931 | 0.0498 | 0.2429 | 1,470.5656 | 0.195087 | -367.260979 | -367.25142 | -367.250476 | -367.296036 | 36.007 | CCC(C)C1=CC=CN1 | CCC(C)c1ccc[nH]1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 123.199 | 39.4987 | 2.5282 | 0 | 1 |
84,849 | 2.59063 | 1.76745 | 1.3338 | 2.1029 | 79.33 | -0.2394 | 0.0321 | 0.2715 | 1,027.547 | 0.173265 | -403.151292 | -403.143681 | -403.142737 | -403.183008 | 30.769 | CC1N=COC2CC1C2 | CC1N=COC2CC1C2 | true | CC1CCCC2CC1C2 | C1=NCC2CC(C2)O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
61,435 | 3.36865 | 0.98454 | 0.7956 | 14.6307 | 68.8 | -0.1802 | -0.0554 | 0.1248 | 1,369.7102 | 0.134084 | -492.30444 | -492.295467 | -492.294522 | -492.3389 | 33.018 | NC(=[NH2+])CC(O)C([O-])=O | NC(=[NH2+])CC(O)C(=O)[O-] | false | CC(C)CC(C)C(C)C | 132.119 | 26.7506 | -4.3964 | 3 | 3 | |
88,048 | 2.37487 | 1.37918 | 1.10167 | 4.772 | 73.22 | -0.2462 | 0.0132 | 0.2594 | 1,141.1143 | 0.135911 | -417.966548 | -417.957988 | -417.957044 | -417.999924 | 31.804 | OC1CC11CNC1C#N | N#CC1NCC12CC2O | false | CCC1CCC12CC2C | C1CC12CNC2 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
87,494 | 2.9119 | 1.38997 | 1.13806 | 1.6245 | 83.72 | -0.2527 | 0.098 | 0.3507 | 1,176.2888 | 0.181862 | -387.025098 | -387.016543 | -387.015599 | -387.057809 | 33.676 | CC1OC11C2CC1C2C | CC1C2CC1C21OC1C | false | CC1C2CC1C21CC1C | C1C2CC1C21CO1 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
49,880 | 3.6283 | 1.25606 | 0.93855 | 2.665 | 72.22 | -0.2519 | -0.0137 | 0.2382 | 1,171.0583 | 0.114477 | -450.182397 | -450.174295 | -450.173351 | -450.215716 | 29.109 | N=CN1CC(=N)NC1=O | N=CN1CC(=N)NC1=O | true | CCC1CC(C)CC1C | N=C1CNC(=O)N1 | 126.119 | 31.7481 | -0.40406 | 3 | 3 |
34,197 | 4.04357 | 1.42925 | 1.26393 | 1.9292 | 78.72 | -0.2431 | 0.0204 | 0.2634 | 1,011.2657 | 0.136068 | -384.605363 | -384.598279 | -384.597335 | -384.636555 | 29.016 | C#CC12CC3CC(O1)C23 | C#CC12CC3CC(O1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CC3OC1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
113,484 | 4.56636 | 0.93959 | 0.93015 | 1.7955 | 68.46 | -0.2599 | 0.0662 | 0.326 | 1,285.4536 | 0.134346 | -458.886118 | -458.87795 | -458.877006 | -458.919364 | 30.658 | OCC1OC11CC2OC12 | OCC1OC12CC1OC12 | false | CCC1CC12CC1CC12 | C1OC12CC1OC12 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
4,998 | 3.38694 | 2.35959 | 1.40268 | 2.139 | 62.71 | -0.258 | -0.0643 | 0.1936 | 820.6125 | 0.096453 | -398.665876 | -398.659165 | -398.658221 | -398.696835 | 24.438 | CC1=CN=COC1=O | Cc1cncoc1=O | false | CC1CCCCC1C | O=c1ccnco1 | 111.1 | 27.51 | 0.34322 | 3 | 0 |
114,283 | 3.1201 | 1.24138 | 1.1203 | 1.1932 | 77.61 | -0.2276 | 0.0085 | 0.2361 | 1,155.0807 | 0.159773 | -422.986239 | -422.97798 | -422.977036 | -423.019262 | 31.318 | OCC1CC2=CCOC12 | OCC1CC2=CCOC21 | false | CCC1CC2CCCC12 | C1=C2CCC2OC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
7,764 | 3.36561 | 1.74246 | 1.20212 | 3.6742 | 74.76 | -0.2349 | -0.0463 | 0.1885 | 1,004.1947 | 0.154782 | -347.852155 | -347.844614 | -347.84367 | -347.88384 | 28.962 | CC1CC=CC(=O)C1 | CC1CC=CC(=O)C1 | true | CC1CCCC(C)C1 | O=C1C=CCCC1 | 110.156 | 32.545 | 1.5416 | 1 | 0 |
117,581 | 2.69522 | 0.9365 | 0.76212 | 1.4587 | 77.13 | -0.2561 | 0.0439 | 0.3 | 1,502.7378 | 0.156515 | -422.957586 | -422.947591 | -422.946646 | -422.993193 | 35.776 | OCCC(C#C)C1CO1 | C#CC(CCO)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
64,275 | 2.77126 | 1.39108 | 1.25608 | 1.2515 | 83.95 | -0.2236 | 0.0735 | 0.2971 | 1,150.8342 | 0.206336 | -388.286242 | -388.277387 | -388.276442 | -388.319 | 35.679 | CC1(C)COC2CC2C1 | CC1(C)COC2CC2C1 | true | CC1(C)CCC2CC2C1 | C1COC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
97,238 | 2.9856 | 1.44579 | 1.01231 | 4.2526 | 74.3 | -0.2303 | -0.0448 | 0.1855 | 1,154.6981 | 0.136948 | -455.17611 | -455.167654 | -455.16671 | -455.209625 | 30.911 | CN=C1NCCOC1=O | CN=C1NCCOC1=O | true | CCC1CCCCC1C | N=C1NCCOC1=O | 128.131 | 32.3207 | -0.8389 | 3 | 1 |
123,806 | 5.62225 | 0.98526 | 0.88905 | 4.0389 | 69.29 | -0.2437 | -0.0242 | 0.2196 | 1,263.7455 | 0.111325 | -453.895015 | -453.887174 | -453.88623 | -453.928577 | 28.362 | C1CC1OC1=CN=NO1 | c1nnoc1OC1CC1 | false | C1CCC(CC2CC2)C1 | c1nnoc1OC1CC1 | 126.115 | 27.948 | 0.6108 | 4 | 0 |
46,868 | 2.50351 | 1.77834 | 1.22994 | 6.2371 | 70.28 | -0.2373 | -0.0532 | 0.1841 | 1,004.6428 | 0.126452 | -437.926094 | -437.918665 | -437.917721 | -437.958171 | 28.541 | O=C1NCC2CC2C1=O | O=C1NCC2CC2C1=O | true | CC1CCC2CC2C1C | O=C1NCC2CC2C1=O | 125.127 | 29.6137 | -0.6786 | 2 | 1 |
78,432 | 3.44015 | 1.39969 | 1.36922 | 1.7856 | 74.23 | -0.2455 | 0.0206 | 0.266 | 1,024.8344 | 0.149739 | -401.931879 | -401.924763 | -401.923819 | -401.963245 | 28.389 | CC1C2C1C1N=COC21 | CC1C2C3N=COC3C12 | false | CC1C2C3CCCC3C12 | C1=NC2C3CC3C2O1 | 123.155 | 33.297 | 0.6778 | 2 | 0 |
13,415 | 3.62441 | 1.4811 | 1.43529 | 1.4451 | 64.09 | -0.249 | 0.0804 | 0.3294 | 981.1595 | 0.153688 | -422.059341 | -422.050941 | -422.049996 | -422.093166 | 28.792 | COCC1OCCO1 | COCC1OCCO1 | true | CCCC1CCCC1 | C1COCO1 | 118.132 | 27.568 | 0.0057 | 3 | 0 |
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