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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
103,127 | 2.21429 | 1.09903 | 1.03372 | 2.9043 | 81.24 | -0.2392 | -0.0183 | 0.2209 | 1,333.0508 | 0.179427 | -424.225316 | -424.21485 | -424.213906 | -424.260794 | 38.085 | CCC1(C)C(O)C1C=O | CCC1(C)C(O)C1C=O | true | CCC1C(C)C1(C)CC | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
112,902 | 1.97385 | 1.55329 | 1.12985 | 3.1931 | 80.38 | -0.2442 | 0.0645 | 0.3086 | 1,209.8455 | 0.20697 | -425.436388 | -425.426941 | -425.425996 | -425.470205 | 36.843 | CC1CC(O)CC1CO | CC1CC(O)CC1CO | true | CCC1CC(C)CC1C | C1CCCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
9,719 | 3.87783 | 1.55285 | 1.54191 | 2.6445 | 66.67 | -0.2505 | -0.0404 | 0.2101 | 895.5582 | 0.130152 | -383.76205 | -383.754583 | -383.753639 | -383.793983 | 28.025 | OC1(CCC=C1)C=O | O=CC1(O)C=CCC1 | false | CCC1(C)CCCC1 | C1=CCCC1 | 112.128 | 29.3878 | 0.2664 | 2 | 1 |
86,347 | 2.04277 | 1.71688 | 1.04764 | 1.6821 | 74.82 | -0.2453 | 0.0684 | 0.3137 | 1,167.1642 | 0.170986 | -440.232078 | -440.223275 | -440.222331 | -440.265716 | 33.903 | OC1CC(O)C1N1CC1 | OC1CC(O)C1N1CC1 | true | CC1CC(C)C1C1CC1 | C1CC(N2CC2)C1 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
36,194 | 3.33698 | 1.19768 | 1.05734 | 2.069 | 80.61 | -0.2407 | 0.0462 | 0.2869 | 1,196.7215 | 0.158147 | -385.823839 | -385.815259 | -385.814315 | -385.857485 | 32.607 | C#CCC12CCC1CO2 | C#CCC12CCC1CO2 | true | CCCC12CCC1CC2 | C1CC2OCC12 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
70,132 | 2.36803 | 1.91818 | 1.2428 | 2.692 | 77.16 | -0.2272 | -0.0183 | 0.2089 | 1,028.7156 | 0.148284 | -401.961154 | -401.953168 | -401.952223 | -401.99341 | 31.183 | CC12NC1C=CCC2=O | CC12NC1C=CCC2=O | true | CC1CCCC2CC12C | O=C1CC=CC2NC12 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
66,445 | 2.58293 | 1.69453 | 1.32614 | 2.1153 | 82.91 | -0.1992 | 0.0762 | 0.2754 | 1,070.5285 | 0.16871 | -365.911259 | -365.902365 | -365.901421 | -365.944121 | 34.106 | CC12C3N4C1C2(C)C34C | CC12C3N4C1C2(C)C34C | true | CC12C3C1C1(C)C3C21C | C12C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
30,287 | 3.00939 | 1.62866 | 1.09335 | 1.7187 | 83.76 | -0.1609 | 0.0483 | 0.2091 | 1,106.2439 | 0.16244 | -382.093447 | -382.085606 | -382.084662 | -382.125459 | 30.815 | CN1CCC2=C1C=CN2 | CN1CCc2[nH]ccc21 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)CCN2 | 122.171 | 37.7667 | 1.007 | 1 | 1 |
8,107 | 2.86505 | 1.8662 | 1.41485 | 1.2083 | 74.94 | -0.2418 | 0.0791 | 0.321 | 975.0763 | 0.176043 | -348.975003 | -348.966395 | -348.96545 | -349.007296 | 33.124 | CC1C2C(C)CC12O | CC1CC2(O)C(C)C12 | false | CC1CC2(C)C(C)C12 | C1CC2CC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
78,278 | 3.30968 | 1.24018 | 1.07813 | 2.1548 | 85.25 | -0.1843 | 0.0718 | 0.2561 | 1,237.4409 | 0.179931 | -383.151944 | -383.142859 | -383.141915 | -383.184872 | 35.531 | CN1C2C1C1(C)C2N1C | CN1C2C1C1(C)C2N1C | true | CC1C2C1C1(C)C(C)C21 | N1C2C1C1NC21 | 124.187 | 35.295 | -0.2447 | 2 | 0 |
90,501 | 2.66568 | 1.23091 | 1.11252 | 3.9081 | 81.98 | -0.2349 | 0.0071 | 0.242 | 1,215.5184 | 0.169498 | -403.136549 | -403.127365 | -403.126421 | -403.170279 | 34.254 | CC1CC2N(C=O)C12C | CC1CC2N(C=O)C12C | true | CCC1C2CC(C)C12C | C1CC2NC12 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
34,505 | 4.43297 | 1.42875 | 1.25315 | 1.883 | 78.13 | -0.2311 | -0.0436 | 0.1875 | 980.9299 | 0.113669 | -379.580125 | -379.573447 | -379.572502 | -379.611075 | 26.93 | C#CC1=NC2C3CN1C23 | C#CC1=NC2C3CN1C32 | false | CCC1CC2C3CC1C23 | C1=NC2C3CN1C32 | 118.139 | 34.04 | -0.2857 | 2 | 0 |
85,466 | 2.42243 | 1.44226 | 1.07196 | 4.3578 | 73.64 | -0.2663 | 0.0088 | 0.2751 | 1,145.9743 | 0.134924 | -421.842143 | -421.833575 | -421.832631 | -421.875471 | 32.046 | CC1CC(=O)OC1C#C | C#CC1OC(=O)CC1C | false | CCC1CC(C)CC1C | O=C1CCCO1 | 124.139 | 32.494 | 0.5712 | 2 | 0 |
114,381 | 2.55741 | 1.22733 | 0.98291 | 3.0658 | 69.68 | -0.2428 | -0.03 | 0.2128 | 1,211.6888 | 0.134646 | -458.912091 | -458.903645 | -458.9027 | -458.945922 | 30.955 | OCC1OC2C(C=O)C12 | O=CC1C2OC(CO)C12 | false | CCC1CC2C(CC)C12 | C1OC2CC12 | 128.127 | 28.7908 | -0.809 | 3 | 1 |
118,739 | 2.90191 | 0.91193 | 0.80808 | 1.8622 | 79.33 | -0.2404 | -0.0241 | 0.2163 | 1,509.8943 | 0.179207 | -424.240529 | -424.230518 | -424.229574 | -424.27598 | 37.261 | CCCC1(O)CC(=O)C1 | CCCC1(O)CC(=O)C1 | true | CCCC1(C)CC(C)C1 | O=C1CCC1 | 128.171 | 34.0988 | 0.8805 | 2 | 1 |
121,994 | 5.54855 | 0.52089 | 0.49636 | 3.0665 | 77.54 | -0.245 | -0.0222 | 0.2228 | 2,187.5391 | 0.178506 | -461.355956 | -461.344767 | -461.343823 | -461.393949 | 37.929 | COCCC(O)CC=O | COCCC(O)CC=O | true | CCCCC(C)CCC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
61,540 | 3.44155 | 0.86763 | 0.82963 | 2.1758 | 80.33 | -0.2598 | -0.0367 | 0.2231 | 1,479.6936 | 0.179953 | -424.225596 | -424.215693 | -424.214749 | -424.260943 | 36.7 | CC1(CC(O)C=O)CC1 | CC1(CC(O)C=O)CC1 | true | CCC(C)CC1(C)CC1 | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
29,970 | 5.93604 | 0.82702 | 0.75287 | 5.8614 | 74.51 | -0.219 | 0.0057 | 0.2247 | 1,461.2978 | 0.123938 | -437.934009 | -437.925352 | -437.924408 | -437.968658 | 30.283 | CN1C=CC(OC=O)=C1 | Cn1ccc(OC=O)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.127 | 32.105 | 0.5603 | 3 | 0 |
42,134 | 1.94421 | 1.84955 | 1.10925 | 1.0444 | 80.19 | -0.2431 | -0.006 | 0.2371 | 1,148.4193 | 0.184502 | -424.20013 | -424.191745 | -424.190801 | -424.23291 | 32.703 | C1COCC=CCOC1 | C1=CCOCCCOC1 | false | C1CCCCCCCC1 | C1=CCOCCCOC1 | 128.171 | 35.395 | 0.9795 | 2 | 0 |
34,855 | 2.56761 | 1.55504 | 1.44629 | 1.2316 | 79.21 | -0.2418 | 0.037 | 0.2788 | 1,017.1036 | 0.160893 | -385.850182 | -385.842481 | -385.841536 | -385.882184 | 30.862 | C#CC1C2CCCC1O2 | C#CC1C2CCCC1O2 | true | CCC1C2CCCC1C2 | C1CC2CC(C1)O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
8,017 | 3.30335 | 2.10551 | 1.58534 | 4.3314 | 64.25 | -0.2667 | 0.0109 | 0.2777 | 838.7803 | 0.130596 | -383.763159 | -383.756079 | -383.755135 | -383.794322 | 26.987 | CC12CCC1C(=O)O2 | CC12CCC1C(=O)O2 | true | CC1CC2(C)CCC12 | O=C1OC2CCC12 | 112.128 | 27.221 | 0.7119 | 2 | 0 |
67,025 | 2.22988 | 2.07808 | 1.66736 | 2.0068 | 78.23 | -0.2393 | -0.0014 | 0.238 | 942.8771 | 0.159589 | -382.045456 | -382.037604 | -382.03666 | -382.07713 | 31.393 | CC12C3CC1(C)N=CN23 | CC12CC3N(C=N1)C32C | false | CC12CCC3C(C1)C32C | C1=NC2CC3C2N13 | 122.171 | 35.546 | 0.6336 | 2 | 0 |
121,764 | 7.01865 | 0.51555 | 0.48758 | 2.4482 | 78.07 | -0.2477 | -0.0128 | 0.2349 | 2,269.7594 | 0.178048 | -461.35051 | -461.339104 | -461.33816 | -461.389525 | 37.546 | COCCC(=O)COC | COCCC(=O)COC | true | CCCCC(C)CCC | 132.159 | 33.376 | 0.2384 | 3 | 0 | |
79,704 | 2.68983 | 1.6634 | 1.30951 | 0.9475 | 77.64 | -0.2258 | 0.0646 | 0.2905 | 1,033.788 | 0.172447 | -403.080564 | -403.072602 | -403.071658 | -403.11289 | 31.992 | CC1C2C3NC3C1C2O | CC1C2C(O)C1C1NC12 | false | CC1C2C(C)C1C1CC12 | C1C2CC1C1NC21 | 125.171 | 32.8625 | -0.4166 | 2 | 2 |
13,471 | 3.3523 | 1.89753 | 1.23993 | 2.0093 | 64.06 | -0.2586 | -0.0298 | 0.2288 | 933.8659 | 0.118015 | -399.861527 | -399.853499 | -399.852554 | -399.894823 | 27.702 | CC(=O)N1CCC1=O | CC(=O)N1CCC1=O | true | CC(C)C1CCC1C | O=C1CCN1 | 113.116 | 27.011 | -0.2348 | 2 | 0 |
83,876 | 2.00169 | 1.76743 | 1.27088 | 1.379 | 84.7 | -0.2463 | 0.0672 | 0.3135 | 1,135.3735 | 0.207828 | -388.295165 | -388.286383 | -388.285439 | -388.327988 | 35.18 | CC1CCCC2C(O)C12 | CC1CCCC2C(O)C12 | true | CC1CCCC2C(C)C12 | C1CCC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
43,465 | 2.99074 | 1.45955 | 1.06217 | 2.6942 | 67.22 | -0.2596 | -0.0251 | 0.2345 | 1,075.0703 | 0.11424 | -453.997699 | -453.990232 | -453.989288 | -454.030192 | 28.113 | O=C1CC2(CN2)C(=O)N1 | O=C1CC2(CN2)C(=O)N1 | true | CC1CC(C)C2(CC2)C1 | O=C1CC2(CN2)C(=O)N1 | 126.115 | 28.5004 | -1.6251 | 3 | 2 |
111,999 | 2.75918 | 1.30076 | 1.14217 | 1.4889 | 83.06 | -0.2216 | 0.0071 | 0.2287 | 1,193.1883 | 0.183164 | -387.083739 | -387.075111 | -387.074167 | -387.116804 | 33.957 | CCC1C=CC2C(O)C12 | CCC1C=CC2C(O)C12 | true | CCC1CCC2C(C)C12 | C1=CC2CC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
96,456 | 2.10128 | 1.85752 | 1.26363 | 1.6508 | 81.67 | -0.2223 | 0.0813 | 0.3036 | 1,096.2025 | 0.196298 | -404.316597 | -404.308386 | -404.307442 | -404.348703 | 33.322 | CC1OCCCN2CC12 | CC1OCCCN2CC12 | true | CC1CCCCC2CC12 | C1COCC2CN2C1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
69,414 | 4.6568 | 0.90473 | 0.83005 | 1.9149 | 81.54 | -0.245 | 0.0576 | 0.3026 | 1,415.2257 | 0.156789 | -385.827332 | -385.818246 | -385.817302 | -385.861258 | 34.323 | CC12CC(CC#C)C1O2 | C#CCC1CC2(C)OC12 | false | CCCC1CC2(C)CC12 | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
131,653 | 3.05829 | 1.25699 | 0.89914 | 2.3914 | 69.95 | -0.2599 | -0.0958 | 0.1641 | 1,200.8228 | 0.099554 | -469.952745 | -469.944648 | -469.943704 | -469.985872 | 29.349 | OCC1=CC(=N)ON=N1 | N=c1cc(CO)nno1 | false | CCC1CCCC(C)C1 | N=c1ccnno1 | 127.103 | 26.0755 | -0.95863 | 5 | 2 |
20,458 | 6.6061 | 1.43948 | 1.28804 | 3.7589 | 56.43 | -0.277 | -0.0723 | 0.2047 | 890.3891 | 0.084555 | -410.749908 | -410.743584 | -410.74264 | -410.78161 | 22.263 | C1NC1C1=NON=N1 | C1NC1c1nnon1 | false | C1CCC(C2CC2)C1 | C1NC1c1nnon1 | 112.092 | 22.8367 | -0.8911 | 5 | 1 |
132,520 | 3.08078 | 1.30154 | 0.92017 | 0.4951 | 76.07 | -0.2169 | 0.0007 | 0.2176 | 1,199.2244 | 0.12389 | -445.928736 | -445.92064 | -445.919696 | -445.961426 | 30.794 | CC1=CC=C(O)C=C1F | Cc1ccc(O)cc1F | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 126.13 | 32.8018 | 1.83972 | 1 | 1 |
20,782 | 4.69135 | 1.88929 | 1.45404 | 2.9532 | 71.38 | -0.2326 | 0.0347 | 0.2672 | 863.7988 | 0.133022 | -342.777039 | -342.770312 | -342.769368 | -342.808131 | 25.413 | CC1CC2=CC=NN12 | CC1Cc2ccnn21 | false | CC1CC2CCCC12 | c1cc2n(n1)CC2 | 108.144 | 30.642 | 1.0002 | 2 | 0 |
95,914 | 2.22894 | 1.46902 | 1.18259 | 1.266 | 83.7 | -0.2461 | 0.0507 | 0.2968 | 1,165.8745 | 0.181326 | -387.066449 | -387.056835 | -387.055891 | -387.100358 | 36.509 | CC1COCC1(C)C#C | C#CC1(C)COCC1C | false | CCC1(C)CCCC1C | C1CCOC1 | 124.183 | 36.923 | 1.2922 | 1 | 0 |
17,377 | 3.80713 | 1.49861 | 1.24099 | 1.5643 | 74.27 | -0.2445 | 0.0724 | 0.3169 | 1,040.3241 | 0.176812 | -348.973636 | -348.965352 | -348.964408 | -349.006178 | 31.796 | CC(O)C1CC2CC12 | CC(O)C1CC2CC21 | false | CC(C)C1CC2CC21 | C1CC2CC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
131,710 | 6.57742 | 0.86081 | 0.78239 | 3.3961 | 61.96 | -0.2795 | -0.0885 | 0.191 | 1,355.8007 | 0.088224 | -489.875288 | -489.867126 | -489.866182 | -489.909492 | 27.58 | OCC1=NC(C=O)=NO1 | O=Cc1noc(CO)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 128.087 | 25.6083 | -0.6256 | 5 | 1 |
44,598 | 2.85224 | 1.90772 | 1.51938 | 2.8992 | 74.71 | -0.247 | 0.0251 | 0.2721 | 917.7426 | 0.15166 | -401.966083 | -401.959558 | -401.958613 | -401.996903 | 27.125 | N=C1OC2C3CCC1C23 | N=C1OC2C3CCC1C32 | false | CC1CC2C3CCC1C32 | N=C1OC2C3CCC1C32 | 123.155 | 32.3037 | 1.01847 | 2 | 1 |
131,365 | 3.64315 | 1.60437 | 1.11431 | 2.8229 | 64.99 | -0.2155 | 0.0104 | 0.2259 | 976.419 | 0.0932 | -448.929399 | -448.922607 | -448.921663 | -448.960354 | 26.205 | OC1=NNC2=C1C=NN2 | Oc1n[nH]c2[nH]ncc12 | false | CC1CCC2CCCC12 | c1n[nH]c2[nH]ncc12 | 124.103 | 29.9042 | -0.0084 | 3 | 3 |
101,896 | 3.15319 | 0.62867 | 0.54758 | 2.9422 | 84.6 | -0.2519 | -0.0246 | 0.2273 | 2,045.1669 | 0.201738 | -425.438001 | -425.426533 | -425.425589 | -425.476539 | 39.406 | CCC(C)OCCC=O | CCC(C)OCCC=O | true | CCCCCC(C)CC | 130.187 | 36.386 | 1.3905 | 2 | 0 | |
13,797 | 4.06305 | 1.27079 | 1.16027 | 2.7006 | 70.4 | -0.2236 | 0.0154 | 0.239 | 1,103.0123 | 0.153126 | -381.12761 | -381.118638 | -381.117693 | -381.161443 | 32.208 | CCN1CC1C(N)=O | CCN1CC1C(N)=O | true | CCC1CC1C(C)C | C1CN1 | 114.148 | 30.2294 | -0.8242 | 2 | 1 |
48,634 | 3.43025 | 1.42843 | 1.20375 | 2.6514 | 71.38 | -0.2185 | -0.0385 | 0.18 | 1,046.2911 | 0.148406 | -439.046409 | -439.038719 | -439.037775 | -439.078974 | 29.493 | O=CC12CN(C1)CCO2 | O=CC12CN(CCO1)C2 | false | CCC12CCCC(C1)C2 | C1CN2CC(C2)O1 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
71,945 | 2.50371 | 1.92401 | 1.41876 | 1.1672 | 80.28 | -0.2478 | 0.075 | 0.3227 | 995.3156 | 0.184825 | -387.079165 | -387.071644 | -387.0707 | -387.110878 | 31.306 | OC12CC3CC(CC1)C23 | OC12CCC3CC(C1)C32 | false | CC12CCC3CC(C1)C32 | C1CC2CC3CC1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
40,573 | 4.21314 | 1.17876 | 1.11011 | 1.5907 | 78.3 | -0.2285 | 0.0817 | 0.3102 | 1,155.255 | 0.160221 | -385.802112 | -385.794884 | -385.79394 | -385.834151 | 29.114 | C1CC1C1C2C3OC1C23 | C1CC1C1C2OC3C2C31 | false | C1CC1C1C2CC3C2C31 | C1CC1C1C2OC3C2C31 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
58,184 | 2.15017 | 1.20638 | 0.9596 | 1.2702 | 91.84 | -0.253 | 0.0691 | 0.3221 | 1,433.5961 | 0.248726 | -390.702996 | -390.691154 | -390.69021 | -390.739212 | 45.467 | CC(C)C(C)C(C)(C)O | CC(C)C(C)C(C)(C)O | true | CC(C)C(C)C(C)(C)C | 130.231 | 40.2998 | 2.0494 | 1 | 1 | |
46,273 | 3.12076 | 1.56463 | 1.26734 | 3.9199 | 69.18 | -0.2389 | 0.0134 | 0.2524 | 996.1315 | 0.12445 | -437.853141 | -437.845637 | -437.844693 | -437.885295 | 28.575 | O=C1NCC11OC2CC12 | O=C1NCC12OC1CC12 | false | CC1CCC12CC1CC12 | O=C1NCC12OC1CC12 | 125.127 | 28.7207 | -0.7263 | 2 | 1 |
39,492 | 2.03193 | 1.66261 | 1.16636 | 0.1576 | 90.94 | -0.2564 | 0.0737 | 0.3301 | 1,206.8837 | 0.233143 | -352.348449 | -352.339899 | -352.338955 | -352.381077 | 35.031 | C1C2CCCCCCC12 | C1CCCC2CC2CC1 | false | C1CCCC2CC2CC1 | C1CCCC2CC2CC1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
40,018 | 3.5722 | 1.3597 | 1.13091 | 1.0801 | 82.71 | -0.2244 | 0.0038 | 0.2282 | 1,108.4816 | 0.162521 | -382.027916 | -382.020528 | -382.019584 | -382.059962 | 29.881 | C1NC11CC2NC2C=C1 | C1=CC2(CN2)CC2NC12 | false | C1CC2(CC2)CC2CC12 | C1=CC2(CN2)CC2NC12 | 122.171 | 35.2024 | -0.3713 | 2 | 2 |
71,053 | 2.3983 | 2.12262 | 1.32682 | 1.7474 | 82.76 | -0.2066 | -0.0297 | 0.1768 | 988.2739 | 0.158221 | -385.790081 | -385.782133 | -385.781189 | -385.821674 | 32.467 | CC12CC=C3CC1(O)C23 | CC12CC=C3CC1(O)C32 | false | CC12CCC3CC1(C)C32 | C1=C2CC3C(C1)C23 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
23,201 | 2.33697 | 1.39514 | 0.96949 | 1.7267 | 76.39 | -0.2475 | 0.0019 | 0.2494 | 1,236.0863 | 0.145376 | -439.007226 | -438.998207 | -438.997263 | -439.041223 | 33.422 | CCC12OC1CC2=NO | CCC12OC1CC2=NO | true | CCC1CC2CC12CC | N=C1CC2OC12 | 127.143 | 31.7335 | 0.7679 | 3 | 1 |
94,854 | 3.9167 | 1.13537 | 1.06241 | 1.3826 | 71.17 | -0.2525 | 0.0657 | 0.3181 | 1,194.1011 | 0.158747 | -460.144334 | -460.135841 | -460.134897 | -460.178609 | 31.142 | CC1OCC2(COC2)O1 | CC1OCC2(COC2)O1 | true | CC1CCC2(CCC2)C1 | C1OCC2(COC2)O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
88,150 | 2.67401 | 1.58624 | 1.18163 | 2.8211 | 62.11 | -0.2547 | -0.0062 | 0.2485 | 1,020.9199 | 0.111877 | -494.909472 | -494.901577 | -494.900633 | -494.942177 | 29.023 | OC1CC11OCOC1=O | O=C1OCOC12CC2O | false | CC1CCCC12CC2C | O=C1OCOC12CC2 | 130.099 | 25.3988 | -0.9793 | 4 | 1 |
41 | 28.29567 | 4.14901 | 3.88349 | 1.0363 | 39.34 | -0.2503 | 0.0925 | 0.3428 | 368.9331 | 0.107895 | -194.254127 | -194.248585 | -194.247641 | -194.281899 | 17.888 | CCOC | CCOC | true | CCCC | 60.096 | 17.55 | 0.6527 | 1 | 0 | |
56,353 | 5.01055 | 0.84524 | 0.74851 | 4.9511 | 77.77 | -0.2563 | -0.0357 | 0.2205 | 1,457.6572 | 0.136756 | -414.163542 | -414.154548 | -414.153604 | -414.197735 | 32.696 | NC(=NCC1CN1)C#N | N#CC(N)=NCC1CN1 | false | CCC(C)CCC1CC1 | C1CN1 | 124.147 | 33.8931 | -1.16102 | 3 | 2 |
64,305 | 2.38357 | 1.56267 | 1.18355 | 3.4568 | 79.53 | -0.2535 | -0.0648 | 0.1888 | 1,106.7049 | 0.158385 | -423.062316 | -423.053523 | -423.052579 | -423.09545 | 33.637 | CC1(O)CCC=C1C=O | CC1(O)CCC=C1C=O | true | CCC1CCCC1(C)C | C1=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
3,622 | 5.41252 | 3.73979 | 3.5436 | 1.8018 | 58.85 | -0.2259 | 0.0811 | 0.307 | 490.0515 | 0.11619 | -287.347 | -287.342562 | -287.341618 | -287.374779 | 18.888 | C1C2C3C4C2C1N34 | C1C2C3C1N1C2C31 | false | C1C2C3C1C1C2C31 | C1C2C3C1N1C2C31 | 93.129 | 24.8 | 0.0711 | 1 | 0 |
107,196 | 3.59227 | 1.18708 | 1.06426 | 0.3101 | 88.19 | -0.2361 | 0.0824 | 0.3185 | 1,254.3395 | 0.207441 | -351.144289 | -351.135882 | -351.134938 | -351.176974 | 34.154 | CCC12CC1C1CC1C2 | CCC12CC3CC3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2C2CC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
48,664 | 2.27543 | 1.60131 | 1.1241 | 3.5829 | 69.27 | -0.2671 | -0.076 | 0.1912 | 1,073.6167 | 0.109682 | -457.73872 | -457.730437 | -457.729493 | -457.772077 | 29.567 | O=CC12CCC1(O2)C=O | O=CC12CCC1(C=O)O2 | false | CCC12CCC1(CC)C2 | C1CC2OC12 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
6,731 | 5.5713 | 0.80962 | 0.72747 | 3.1693 | 74 | -0.2386 | 0.0297 | 0.2682 | 1,551.4232 | 0.139901 | -363.876143 | -363.86615 | -363.865205 | -363.914812 | 33.42 | CCC#CCC(N)=O | CCC#CCC(N)=O | true | CCCCCC(C)C | 111.144 | 31.8784 | 0.2752 | 1 | 1 | |
52,862 | 2.17613 | 0.90377 | 0.67471 | 1.7042 | 92.75 | -0.2247 | 0.0252 | 0.2499 | 1,717.4066 | 0.144593 | -364.735425 | -364.724649 | -364.723704 | -364.775082 | 36.144 | CC#CC1(CN1)C#CC | CC#CC1(C#CC)CN1 | false | CCCC1(CCC)CC1 | C1CN1 | 119.167 | 37.6337 | 0.375 | 1 | 1 |
73,482 | 2.53058 | 2.20078 | 1.57637 | 2.6002 | 73.21 | -0.2412 | 0.084 | 0.3252 | 908.0816 | 0.161869 | -423.01572 | -423.008932 | -423.007988 | -423.046409 | 28.554 | CC12COC3OC1CC23 | CC12COC3OC1CC32 | false | CC12CCC3CC1CC32 | C1OC2OC3CC2C13 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
55,034 | 2.94525 | 1.16123 | 1.07155 | 3.9379 | 71.98 | -0.2411 | 0.023 | 0.2641 | 1,193.6322 | 0.148889 | -435.24151 | -435.232651 | -435.231706 | -435.276068 | 32.57 | NC(=O)C1NC1C1CN1 | NC(=O)C1NC1C1CN1 | true | CC(C)C1CC1C1CC1 | C1NC1C1CN1 | 127.147 | 31.6968 | -2.2161 | 3 | 3 |
68,489 | 2.68102 | 1.62256 | 1.25977 | 0.336 | 77.55 | -0.2457 | 0.0785 | 0.3242 | 1,060.3854 | 0.184787 | -424.219915 | -424.212151 | -424.211207 | -424.251448 | 32.332 | OC12CC(C1)COCC2 | OC12CCOCC(C1)C2 | false | CC12CCCCC(C1)C2 | C1CC2CC(CO1)C2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
22,378 | 2.64446 | 1.199 | 0.99617 | 1.4407 | 84.88 | -0.2249 | 0.0179 | 0.2428 | 1,281.1379 | 0.169053 | -403.088301 | -403.078911 | -403.077967 | -403.122069 | 35.691 | CC1C2C(CC12C)=NO | CC1C2C(=NO)CC12C | false | CCC1CC2(C)C(C)C12 | N=C1CC2CC12 | 125.171 | 34.5995 | 1.4925 | 2 | 1 |
109,048 | 2.91265 | 1.31731 | 1.02368 | 1.1724 | 68.67 | -0.2485 | -0.0115 | 0.2371 | 1,152.5718 | 0.135789 | -458.934533 | -458.926316 | -458.925371 | -458.967491 | 31.136 | OCC1=CC2OC2C1O | OCC1=CC2OC2C1O | true | CCC1CC2CC2C1C | C1=CC2OC2C1 | 128.127 | 29.8366 | -0.953 | 3 | 2 |
51,184 | 4.1633 | 1.0083 | 0.92379 | 4.1696 | 76.05 | -0.2671 | 0.0069 | 0.2741 | 1,296.8536 | 0.159947 | -423.052338 | -423.044185 | -423.043241 | -423.085348 | 31.055 | O=COC12CC1CCC2 | O=COC12CCCC1C2 | false | CCCC12CCCC1C2 | C1CC2CC2C1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
30,809 | 2.32141 | 1.2621 | 0.8742 | 1.421 | 88.52 | -0.1713 | 0.056 | 0.2273 | 1,393.5484 | 0.182677 | -383.317732 | -383.30745 | -383.306506 | -383.353367 | 37.372 | CCC1=C(C)C=C(N)N1 | CCc1[nH]c(N)cc1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 124.187 | 39.3201 | 1.46772 | 1 | 2 |
50,080 | 3.33935 | 0.93529 | 0.78881 | 2.5437 | 73.44 | -0.2536 | -0.0337 | 0.2199 | 1,417.2421 | 0.146984 | -439.035578 | -439.02679 | -439.025846 | -439.071094 | 30.804 | O=CC1NC1C1COC1 | O=CC1NC1C1COC1 | true | CCC1CC1C1CCC1 | C1OCC1C1CN1 | 127.143 | 31.0847 | -0.8279 | 3 | 1 |
116,206 | 2.1732 | 1.43641 | 0.97127 | 1.5157 | 85.03 | -0.2454 | 0.0799 | 0.3253 | 1,307.5215 | 0.206654 | -388.284666 | -388.275526 | -388.274582 | -388.318961 | 35.055 | CCC1COCC11CC1 | CCC1COCC12CC2 | false | CCC1CCCC12CC2 | C1CC2(CC2)CO1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
85,165 | 2.17164 | 1.75667 | 1.0809 | 2.1462 | 65.99 | -0.2562 | -0.0395 | 0.2167 | 1,079.8508 | 0.123556 | -475.065854 | -475.05744 | -475.056496 | -475.099212 | 31.65 | NC(=O)C1C(O)CC1=O | NC(=O)C1C(=O)CC1O | false | CC(C)C1C(C)CC1C | O=C1CCC1 | 129.115 | 28.3152 | -1.5784 | 3 | 2 |
2,088 | 4.89474 | 2.28504 | 1.65933 | 1.3615 | 66.71 | -0.2335 | 0.0285 | 0.2619 | 776.268 | 0.149503 | -309.731536 | -309.724731 | -309.723786 | -309.761997 | 25.76 | CC1=CCOCC1 | CC1=CCOCC1 | true | CC1CCCCC1 | C1=CCOCC1 | 98.145 | 29.193 | 1.353 | 1 | 0 |
6,232 | 2.1041 | 2.09785 | 1.6113 | 1.7253 | 71.85 | -0.2334 | 0.0706 | 0.3041 | 964.5292 | 0.173108 | -386.131502 | -386.121536 | -386.120592 | -386.164933 | 37.203 | CC1C(C)(O)C1(C)O | CC1C(C)(O)C1(C)O | true | CC1C(C)(C)C1(C)C | C1CC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
117,430 | 4.66336 | 0.6763 | 0.67026 | 3.1195 | 70.93 | -0.2335 | -0.0109 | 0.2226 | 1,714.9448 | 0.134291 | -455.168072 | -455.158137 | -455.157193 | -455.205089 | 33.323 | CNCC(=O)OCC#N | CNCC(=O)OCC#N | true | CCCCC(C)CCC | 128.131 | 30.4987 | -0.72742 | 4 | 1 | |
121,128 | 3.08657 | 0.89833 | 0.85116 | 2.1457 | 75.08 | -0.2439 | 0.0694 | 0.3133 | 1,459.6419 | 0.182028 | -461.358304 | -461.348527 | -461.347582 | -461.393762 | 35.439 | OCCC1CC(O)CO1 | OCCC1CC(O)CO1 | true | CCCC1CCC(C)C1 | C1CCOC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
75,692 | 2.23216 | 1.98229 | 1.17524 | 1.2271 | 68.76 | -0.2517 | -0.0453 | 0.2064 | 1,020.2027 | 0.123583 | -437.909755 | -437.901725 | -437.900781 | -437.942766 | 29.601 | CC1C(=O)C2CN2C1=O | CC1C(=O)C2CN2C1=O | true | CC1C(C)C2CC2C1C | O=C1CC(=O)N2CC12 | 125.127 | 29.672 | -0.584 | 2 | 0 |
85,378 | 2.05842 | 1.79914 | 0.99848 | 3.8279 | 67.96 | -0.2862 | -0.0125 | 0.2737 | 1,142.8862 | 0.124335 | -475.087188 | -475.079097 | -475.078153 | -475.12028 | 29.788 | CC1CC(=N)OC(=O)O1 | CC1CC(=N)OC(=O)O1 | true | CC1CC(C)CC(C)C1 | N=C1CCOC(=O)O1 | 129.115 | 29.3717 | 0.90907 | 4 | 1 |
35,800 | 3.85728 | 1.22731 | 1.02687 | 3.8621 | 69.12 | -0.2522 | 0.0047 | 0.2569 | 1,124.9533 | 0.124939 | -437.858539 | -437.85098 | -437.850036 | -437.890797 | 28.684 | N#CC1COC2CC2O1 | N#CC1COC2CC2O1 | true | CCC1CCC2CC2C1 | C1COC2CC2O1 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
93,426 | 3.10359 | 1.21947 | 0.9185 | 3.9773 | 84.48 | -0.222 | -0.0472 | 0.1748 | 1,283.7442 | 0.171813 | -403.161358 | -403.152719 | -403.151775 | -403.195057 | 32.646 | CN1CCC(=O)C=CC1 | CN1CC=CC(=O)CC1 | false | CC1CCCC(C)CC1 | O=C1C=CCNCC1 | 125.171 | 36.261 | 0.4472 | 2 | 0 |
20,975 | 4.60546 | 1.62781 | 1.22991 | 1.3883 | 71.68 | -0.1834 | 0.0355 | 0.2189 | 975.9484 | 0.143754 | -360.053276 | -360.045254 | -360.044309 | -360.085775 | 29.174 | CN(C)C1=NNC=C1 | CN(C)c1cc[nH]n1 | false | CC(C)C1CCCC1 | c1cn[nH]c1 | 111.148 | 32.9147 | 0.4757 | 2 | 1 |
5,797 | 3.2904 | 1.27217 | 1.16817 | 2.4565 | 78.49 | -0.2408 | -0.0111 | 0.2297 | 1,183.5107 | 0.196122 | -350.243116 | -350.232693 | -350.231749 | -350.279646 | 37.846 | CC(=O)CC(C)(C)C | CC(=O)CC(C)(C)C | true | CC(C)CC(C)(C)C | 114.188 | 34.753 | 2.0116 | 1 | 0 | |
34,406 | 2.63417 | 1.53113 | 1.27722 | 3.9339 | 75.43 | -0.2657 | 0.0267 | 0.2924 | 1,043.9279 | 0.149819 | -401.96262 | -401.954986 | -401.954041 | -401.994901 | 29.519 | N#CC12CCC1OCC2 | N#CC12CCOC1CC2 | false | CCC12CCCC1CC2 | C1CC2CCC2O1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
47,463 | 2.79894 | 1.22737 | 0.96736 | 4.4017 | 73.48 | -0.2595 | 0.0068 | 0.2663 | 1,218.8474 | 0.137689 | -418.068977 | -418.060564 | -418.059619 | -418.102966 | 30.052 | O=C1CCCN1CC#N | N#CCN1CCCC1=O | false | CCCC1CCCC1C | O=C1CCCN1 | 124.143 | 31.427 | 0.13238 | 2 | 0 |
133,062 | 2.78465 | 1.2613 | 0.92152 | 2.6817 | 78.27 | -0.25 | -0.0279 | 0.222 | 1,250.8385 | 0.136765 | -426.052093 | -426.04416 | -426.043216 | -426.085316 | 29.756 | CCC1=CC=CC(F)=N1 | CCc1cccc(F)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 125.146 | 33.573 | 1.7831 | 1 | 0 |
108,967 | 4.08837 | 1.23277 | 1.10498 | 2.9969 | 76.6 | -0.2167 | 0.0112 | 0.2279 | 1,119.5694 | 0.148868 | -401.890769 | -401.883216 | -401.882272 | -401.92301 | 29.491 | OCC1=CC2C3C1CN23 | OCC1=CC2C3C1CN23 | true | CCC1CC2C3CC1C23 | C1=CC2C3C1CN23 | 123.155 | 32.9408 | -0.3987 | 2 | 1 |
98,911 | 3.61198 | 0.71249 | 0.59954 | 2.9169 | 88.98 | -0.2437 | -0.0268 | 0.2169 | 1,764.8908 | 0.121743 | -400.730545 | -400.720453 | -400.719509 | -400.76711 | 34.806 | CNC(=O)CC#CC#C | C#CC#CCC(=O)NC | false | CCCCCC(C)CC | 121.139 | 35.2927 | -0.2409 | 1 | 1 | |
11,609 | 4.36777 | 1.19826 | 1.11992 | 5.1806 | 64.44 | -0.2475 | 0.0213 | 0.2687 | 1,095.6807 | 0.142846 | -401.010851 | -401.002913 | -401.001969 | -401.044039 | 29.056 | [O-]C(=O)C[NH2+]C1CC1 | O=C([O-])C[NH2+]C1CC1 | false | CC(C)CCC1CC1 | C1CC1 | 115.132 | 24.8214 | -2.5379 | 2 | 1 |
20,163 | 3.26627 | 2.89119 | 2.03231 | 0.1985 | 74.87 | -0.2267 | 0.0216 | 0.2484 | 733.7119 | 0.157589 | -310.652138 | -310.646425 | -310.64548 | -310.681514 | 24.581 | C1C2CC3C=CC1C23 | C1=CC2CC3CC1C23 | false | C1CC2CC3CC1C23 | C1=CC2CC3CC1C23 | 106.168 | 32.334 | 1.8284 | 0 | 0 |
68,246 | 2.94183 | 1.81932 | 1.45268 | 2.8727 | 73.73 | -0.2382 | 0.0752 | 0.3135 | 954.9275 | 0.160647 | -422.988464 | -422.981348 | -422.980404 | -423.01957 | 29.253 | CC12CC(O1)C1OCC21 | CC12CC(O1)C1OCC12 | false | CC12CC(C1)C1CCC12 | C1C2OC1C1OCC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
77,348 | 2.52044 | 1.33966 | 1.2164 | 1.1725 | 66.54 | -0.2487 | -0.044 | 0.2046 | 1,075.8512 | 0.110417 | -457.729548 | -457.721018 | -457.720073 | -457.763355 | 31.119 | OC1C(OCC1=O)C#C | C#CC1OCC(=O)C1O | false | CCC1CCC(C)C1C | O=C1CCOC1 | 126.111 | 29.5868 | -1.0516 | 3 | 1 |
4,577 | 5.7987 | 1.55213 | 1.23485 | 1.5735 | 73.14 | -0.216 | -0.0337 | 0.1823 | 952.6011 | 0.120788 | -358.906952 | -358.899695 | -358.898751 | -358.938449 | 27.2 | CC1=NC=C(N)N=C1 | Cc1cnc(N)cn1 | false | CC1CCC(C)CC1 | c1cnccn1 | 109.132 | 31.1814 | 0.36722 | 3 | 1 |
61,195 | 3.70302 | 0.84621 | 0.77832 | 6.2868 | 75.18 | -0.253 | 0.0107 | 0.2637 | 1,447.817 | 0.133912 | -417.973753 | -417.963631 | -417.962687 | -418.009058 | 36.181 | NC(CC#N)C(O)C#C | C#CC(O)C(N)CC#N | false | CCCC(C)C(C)CC | 124.143 | 33.0452 | -0.77852 | 3 | 2 | |
115,260 | 3.34243 | 0.93147 | 0.75736 | 1.8273 | 88.82 | -0.2225 | -0.0135 | 0.209 | 1,486.0137 | 0.158545 | -385.871784 | -385.862555 | -385.86161 | -385.906021 | 34.376 | OCC1CCC(=C1)C#C | C#CC1=CC(CO)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 122.167 | 36.7258 | 0.9483 | 1 | 1 |
8,219 | 5.24399 | 1.10313 | 0.98564 | 3.4138 | 67.9 | -0.2417 | -0.0174 | 0.2243 | 1,197.634 | 0.151845 | -384.9396 | -384.930761 | -384.929816 | -384.974755 | 30.187 | CC(=O)CC1COC1 | CC(=O)CC1COC1 | true | CC(C)CC1CCC1 | C1COC1 | 114.144 | 29.607 | 0.6119 | 2 | 0 |
101,998 | 3.03556 | 0.72875 | 0.60578 | 3.8882 | 76.51 | -0.2627 | -0.0807 | 0.182 | 1,745.5612 | 0.107492 | -457.719963 | -457.709627 | -457.708682 | -457.757728 | 32.977 | COC(C=O)C#CC=O | COC(C#CC=O)C=O | false | CCCCC(CC)CC | 126.111 | 30.701 | -0.5974 | 3 | 0 | |
33,534 | 2.08663 | 1.66654 | 1.12271 | 2.6537 | 73.6 | -0.2533 | 0.034 | 0.2873 | 1,107.4537 | 0.134092 | -421.735932 | -421.727293 | -421.726348 | -421.76981 | 31.561 | C#CC1(COC1)C1CO1 | C#CC1(C2CO2)COC1 | false | CCC1(C2CC2)CCC1 | C1OCC1C1CO1 | 124.139 | 31.825 | 0.035 | 2 | 0 |
82,858 | 2.57305 | 2.04106 | 1.74798 | 1.7655 | 72.34 | -0.2525 | 0.0858 | 0.3384 | 891.7807 | 0.162524 | -423.029175 | -423.022562 | -423.021618 | -423.059821 | 27.86 | CC1C2CC3OC1OC23 | CC1C2OC3CC1C3O2 | false | CC1C2CC3CC1C3C2 | C1C2OC3CC1C3O2 | 126.155 | 30.805 | 0.7661 | 2 | 0 |
58,844 | 3.11184 | 1.27712 | 1.18769 | 1.55 | 75.4 | -0.2407 | 0.0062 | 0.2469 | 1,132.8867 | 0.158131 | -423.014955 | -423.006296 | -423.005352 | -423.048198 | 33.238 | CC(O)C12CC=CC1O2 | CC(O)C12CC=CC1O2 | true | CC(C)C12CCCC1C2 | C1=CC2OC2C1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
65,317 | 3.74236 | 1.04317 | 0.95074 | 1.5623 | 87.33 | -0.2253 | 0.0499 | 0.2753 | 1,304.3107 | 0.168692 | -365.932461 | -365.923134 | -365.92219 | -365.966254 | 35.866 | CC1(CC1C#C)N1CC1 | C#CC1CC1(C)N1CC1 | false | CCC1CC1(C)C1CC1 | C1CC1N1CC1 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
105,523 | 1.79757 | 1.69646 | 1.14791 | 0.4244 | 81.08 | -0.236 | 0.0651 | 0.3011 | 1,215.1592 | 0.203575 | -425.406215 | -425.395874 | -425.394929 | -425.440939 | 38.878 | COC1(CCC1)C(C)O | COC1(C(C)O)CCC1 | false | CCC1(C(C)C)CCC1 | C1CCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
38,818 | 3.14607 | 1.81172 | 1.4773 | 0.8794 | 75.52 | -0.2038 | 0.0219 | 0.2258 | 925.1991 | 0.150426 | -401.931975 | -401.925274 | -401.92433 | -401.963089 | 27.164 | C1C=CC2C3OC3CN12 | C1=CC2C3OC3CN2C1 | false | C1CC2CC3CC3C2C1 | C1=CC2C3OC3CN2C1 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
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