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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
20,362 | 6.22067 | 1.50579 | 1.3399 | 2.2717 | 63.92 | -0.2686 | -0.0217 | 0.2469 | 898.9683 | 0.109039 | -378.714664 | -378.708237 | -378.707293 | -378.74585 | 23.545 | C1CC1C1=NC=NO1 | c1noc(C2CC2)n1 | false | C1CCC(C2CC2)C1 | c1noc(C2CC2)n1 | 110.116 | 26.273 | 0.947 | 3 | 0 |
117,355 | 4.25465 | 0.6959 | 0.65099 | 2.6798 | 77.49 | -0.2614 | 0.0192 | 0.2806 | 1,825.2967 | 0.178518 | -461.391762 | -461.38065 | -461.379706 | -461.429365 | 37.985 | COCC(=O)OC(C)C | COCC(=O)OC(C)C | true | CCCC(C)CC(C)C | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
116,770 | 5.44628 | 0.54279 | 0.51935 | 2.7259 | 91.88 | -0.2466 | 0.0232 | 0.2698 | 2,225.7832 | 0.214377 | -405.551997 | -405.540289 | -405.539344 | -405.590376 | 40.45 | CCC(C)CN=COC | CCC(C)CN=COC | true | CCCCCC(C)CC | 129.203 | 39.823 | 1.7072 | 2 | 0 | |
32,996 | 5.10188 | 0.89904 | 0.77299 | 4.3496 | 83.8 | -0.215 | -0.029 | 0.186 | 1,462.9025 | 0.149936 | -398.179471 | -398.171087 | -398.170143 | -398.213 | 30.819 | CCNC1=CN=CN=C1 | CCNc1cncnc1 | false | CCCC1CCCCC1 | c1cncnc1 | 123.159 | 36.1957 | 0.9084 | 3 | 1 |
20,427 | 6.26632 | 1.54406 | 1.31493 | 1.4844 | 63.72 | -0.2237 | 0.0011 | 0.2248 | 891.6847 | 0.110218 | -374.870201 | -374.86371 | -374.862766 | -374.90152 | 23.748 | C1CN1C1=NNN=C1 | c1n[nH]nc1N1CC1 | false | C1CCC(C2CC2)C1 | c1n[nH]nc1N1CC1 | 110.12 | 28.5957 | -0.3753 | 3 | 1 |
31,800 | 4.85231 | 1.00594 | 0.84191 | 1.3425 | 79.25 | -0.2376 | -0.0418 | 0.1958 | 1,345.6 | 0.136294 | -418.057359 | -418.048584 | -418.047639 | -418.091955 | 31.056 | CC1=NC=C(CO)N=C1 | Cc1cnc(CO)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 124.143 | 32.6918 | 0.27732 | 3 | 1 |
14,791 | 11.1285 | 0.52271 | 0.51033 | 0.8504 | 84.3 | -0.2476 | 0.0901 | 0.3377 | 2,265.0769 | 0.221386 | -351.413073 | -351.402189 | -351.401245 | -351.449978 | 37.482 | CCCCCOCC | CCCCCOCC | true | CCCCCCCC | 116.204 | 36.018 | 2.2131 | 1 | 0 | |
117,559 | 2.82996 | 0.91409 | 0.76153 | 3.2011 | 82.96 | -0.2554 | 0.0251 | 0.2806 | 1,572.3795 | 0.182423 | -383.265016 | -383.255015 | -383.254071 | -383.300713 | 35.75 | CCCC(C#N)C1CN1 | CCCC(C#N)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
112,676 | 2.90546 | 1.11713 | 0.91985 | 4.0903 | 76.32 | -0.2335 | 0.0385 | 0.272 | 1,319.0366 | 0.171428 | -440.330127 | -440.320665 | -440.319721 | -440.36474 | 34.127 | CN1CC(CO)CC1=O | CN1CC(CO)CC1=O | true | CCC1CC(C)C(C)C1 | O=C1CCCN1 | 129.159 | 32.8298 | -0.543 | 2 | 1 |
79,561 | 2.58049 | 1.73375 | 1.23155 | 0.7031 | 71.5 | -0.252 | 0.0048 | 0.2568 | 992.392 | 0.110398 | -420.519389 | -420.51143 | -420.510486 | -420.55194 | 30.353 | OC1C2C3OC3(C#C)C12 | C#CC12OC1C1C(O)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1OC21 | 122.123 | 29.4238 | -0.6223 | 2 | 1 |
72,693 | 2.28263 | 1.54062 | 1.48283 | 2.5228 | 69.26 | -0.2462 | -0.0393 | 0.2069 | 1,004.3761 | 0.134011 | -458.935533 | -458.927143 | -458.926198 | -458.968743 | 31.3 | OC12CCC1(OC2)C=O | O=CC12CCC1(O)CO2 | false | CCC12CCC1(C)CC2 | C1CC2OCC12 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
51,777 | 2.59922 | 1.09375 | 0.82181 | 4.5886 | 69.9 | -0.2463 | -0.0427 | 0.2036 | 1,348.9611 | 0.132818 | -458.950671 | -458.941316 | -458.940372 | -458.987226 | 31.274 | O=CCC1OCC1C=O | O=CCC1OCC1C=O | true | CCCC1CCC1CC | C1COC1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
47,576 | 2.77884 | 1.52836 | 1.09095 | 3.5594 | 75.83 | -0.2286 | 0.055 | 0.2836 | 1,114.5359 | 0.163493 | -419.23853 | -419.230771 | -419.229827 | -419.270832 | 30.666 | O=C1NCCC2CC2N1 | O=C1NCCC2CC2N1 | true | CC1CCCC2CC2C1 | O=C1NCCC2CC2N1 | 126.159 | 33.0464 | 0.0778 | 1 | 2 |
4,147 | 4.99749 | 1.58246 | 1.46314 | 0.9295 | 68 | -0.2297 | 0.0153 | 0.245 | 878.3961 | 0.132615 | -379.838071 | -379.831577 | -379.830633 | -379.868585 | 25.887 | ON=C1CN2CC1C2 | ON=C1CN2CC1C2 | true | CCC1CC2CC1C2 | N=C1CN2CC1C2 | 112.132 | 29.1515 | -0.238 | 3 | 1 |
80,617 | 2.32506 | 1.79476 | 1.35407 | 0.2023 | 88.88 | -0.2571 | 0.0917 | 0.3488 | 1,080.7962 | 0.207979 | -351.13668 | -351.128735 | -351.127791 | -351.168525 | 33.284 | CC1C2CC(C2)C11CC1 | CC1C2CC(C2)C12CC2 | false | CC1C2CC(C2)C12CC2 | C1C2CC1C1(CC1)C2 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
96,313 | 2.08077 | 1.48863 | 0.93018 | 1.929 | 81.2 | -0.2349 | 0.0113 | 0.2461 | 1,293.3117 | 0.182635 | -424.224851 | -424.215763 | -424.214819 | -424.258486 | 34.917 | CC1=CC(O)CCOC1 | CC1=CC(O)CCOC1 | true | CC1CCCCC(C)C1 | C1=CCOCCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
53,475 | 6.46521 | 0.59736 | 0.55379 | 2.4367 | 84.55 | -0.2429 | -0.0175 | 0.2255 | 1,956.4341 | 0.13065 | -384.647368 | -384.636534 | -384.63559 | -384.686102 | 36.255 | CC#CCC(=O)CC#C | C#CCC(=O)CC#CC | false | CCCCC(C)CCC | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
97,270 | 4.26632 | 0.82089 | 0.69565 | 2.0665 | 83.39 | -0.2328 | -0.0846 | 0.1482 | 1,584.1436 | 0.145769 | -435.271405 | -435.261304 | -435.26036 | -435.307705 | 34.612 | CN=CN(C)C(=N)C=O | CN=CN(C)C(=N)C=O | true | CCCC(C)C(C)CC | 127.147 | 35.9697 | -0.24753 | 3 | 1 | |
59,328 | 3.36997 | 1.12883 | 0.89626 | 4.7192 | 78.4 | -0.2668 | -0.0435 | 0.2233 | 1,310.2586 | 0.158785 | -423.086667 | -423.077862 | -423.076918 | -423.12037 | 32.901 | CC(C)C1OC(=O)C=C1 | CC(C)C1C=CC(=O)O1 | false | CC1CCC(C(C)C)C1 | O=C1C=CCO1 | 126.155 | 33.858 | 1.124 | 2 | 0 |
98,107 | 4.43643 | 0.8711 | 0.76871 | 2.1247 | 64.11 | -0.2626 | -0.1092 | 0.1534 | 1,418.4909 | 0.109167 | -494.886041 | -494.876842 | -494.875898 | -494.921568 | 31.317 | OCC(=O)C(=O)C1CO1 | O=C(CO)C(=O)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 130.099 | 26.8398 | -1.4843 | 4 | 1 |
49,760 | 2.89587 | 1.58227 | 1.16921 | 2.9986 | 72.49 | -0.2459 | -0.0324 | 0.2135 | 1,035.6067 | 0.136525 | -421.818488 | -421.81101 | -421.810066 | -421.850781 | 28.235 | O=CC1C=CC2OCC12 | O=CC1C=CC2OCC12 | true | CCC1CCC2CCC12 | C1=CC2OCC2C1 | 124.139 | 31.924 | 0.3863 | 2 | 0 |
91,178 | 2.0034 | 1.78987 | 1.59092 | 1.4516 | 82.41 | -0.2396 | 0.0182 | 0.2578 | 1,028.3227 | 0.183407 | -387.095193 | -387.086893 | -387.085949 | -387.127608 | 33.497 | CC12CC=CC1CC2O | CC12CC=CC1CC2O | true | CC1CC2CCCC12C | C1=CC2CCC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
88,141 | 2.52041 | 1.55229 | 1.14452 | 2.9404 | 73.75 | -0.2325 | -0.032 | 0.2005 | 1,105.5016 | 0.146909 | -439.064751 | -439.05637 | -439.055426 | -439.0979 | 31.25 | CN1CC11COCC1=O | CN1CC12COCC2=O | false | CC1CCCC12CC2C | O=C1COCC12CN2 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
20,449 | 6.3101 | 1.41677 | 1.25173 | 3.8445 | 59.87 | -0.2578 | -0.0371 | 0.2207 | 919.0853 | 0.096615 | -394.725415 | -394.71898 | -394.718036 | -394.756728 | 23.284 | C1NC1C1=CON=N1 | c1onnc1C1CN1 | false | C1CCC(C2CC2)C1 | c1onnc1C1CN1 | 111.104 | 25.0417 | -0.2861 | 4 | 1 |
94,434 | 2.17647 | 1.36884 | 1.32448 | 1.2586 | 85.5 | -0.2517 | 0.0742 | 0.3259 | 1,181.2629 | 0.205429 | -388.272866 | -388.263453 | -388.262509 | -388.306796 | 36.447 | CC1CCC11CCC1O | CC1CCC12CCC2O | false | CC1CCC12CCC2C | C1CC2(C1)CCC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
113,347 | 2.5151 | 1.05338 | 0.84543 | 3.2914 | 70.25 | -0.275 | 0.0067 | 0.2818 | 1,357.0558 | 0.135307 | -455.113219 | -455.10363 | -455.102686 | -455.148467 | 33.914 | OCC1NC1(CO)C#N | N#CC1(CO)NC1CO | false | CCC1CC1(CC)CC | C1CN1 | 128.131 | 29.4393 | -1.79482 | 4 | 3 |
100,737 | 2.76475 | 0.97792 | 0.8517 | 1.5499 | 82.79 | -0.2413 | -0.0115 | 0.2298 | 1,493.9437 | 0.201259 | -425.446445 | -425.434769 | -425.433825 | -425.484044 | 40.805 | COC(C)C(C)C(C)=O | COC(C)C(C)C(C)=O | true | CCC(C)C(C)C(C)C | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
4,016 | 3.54326 | 1.08891 | 0.92122 | 2.4532 | 63.88 | -0.2561 | -0.008 | 0.248 | 1,243.3929 | 0.140288 | -438.079288 | -438.069958 | -438.069014 | -438.113875 | 32.969 | OCCC(CO)=NO | OCCC(CO)=NO | true | CCCC(CC)CC | 119.12 | 28.0101 | -0.8087 | 4 | 3 | |
37,720 | 3.11341 | 2.13129 | 1.71668 | 0.4668 | 77.27 | -0.2014 | 0.0828 | 0.2842 | 857.4157 | 0.164125 | -382.010165 | -382.004067 | -382.003123 | -382.040543 | 26.161 | C1C2C3C4C1N2CCN34 | C1C2C3C4C1N2CCN34 | true | C1CC2C3C4CC(C14)C23 | C1C2C3C4C1N2CCN34 | 122.171 | 33.181 | -0.4907 | 2 | 0 |
72,860 | 3.08112 | 1.33359 | 1.10621 | 1.5875 | 74.49 | -0.2517 | 0.0183 | 0.27 | 1,123.9693 | 0.133662 | -421.748933 | -421.740523 | -421.739578 | -421.781986 | 31.747 | CC12COC1C(O2)C#C | C#CC1OC2(C)COC12 | false | CCC1CC2(C)CCC12 | C1OC2COC12 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
21,335 | 6.31635 | 1.41797 | 1.1663 | 1.45 | 58.67 | -0.2772 | -0.0068 | 0.2705 | 927.4431 | 0.086673 | -373.741645 | -373.735025 | -373.734081 | -373.773596 | 22.944 | N#CCC1=NC=NN1 | N#CCc1ncn[nH]1 | false | CCCC1CCCC1 | c1nc[nH]n1 | 108.104 | 25.6997 | -0.12922 | 3 | 1 |
130,942 | 6.62278 | 0.69564 | 0.65686 | 2.2467 | 71.57 | -0.2557 | -0.0307 | 0.225 | 1,613.117 | 0.12543 | -434.103184 | -434.094806 | -434.093862 | -434.138354 | 28.739 | O=CCCC1=NC=NN1 | O=CCCc1ncn[nH]1 | false | CCCCC1CCCC1 | c1nc[nH]n1 | 125.131 | 30.7677 | -0.0638 | 3 | 1 |
89,635 | 4.75607 | 1.00648 | 0.95041 | 1.613 | 79.8 | -0.223 | 0.077 | 0.3001 | 1,305.7315 | 0.171058 | -403.083546 | -403.075064 | -403.074119 | -403.116712 | 32.475 | CC1CC2(NC12)C1CO1 | CC1CC2(C3CO3)NC12 | false | CC1CC2(C3CC3)CC12 | C1CC2(C3CO3)NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
30,892 | 2.56295 | 1.40945 | 0.95369 | 1.7558 | 61.29 | -0.1963 | 0.0319 | 0.2282 | 1,167.4835 | 0.09987 | -510.975804 | -510.967233 | -510.966289 | -511.009505 | 30.43 | COC1=C(O)N=C(O)O1 | COc1oc(O)nc1O | false | CCC1CC(C)CC1C | c1cocn1 | 131.087 | 26.3846 | 0.0944 | 5 | 2 |
74,402 | 2.69559 | 1.49404 | 1.14564 | 1.5668 | 83.93 | -0.2155 | 0.0204 | 0.2359 | 1,150.329 | 0.181089 | -387.071497 | -387.062495 | -387.061551 | -387.104252 | 35.869 | CC1=CC2(O)CC1(C)C2 | CC1=CC2(O)CC1(C)C2 | true | CC1CC2(C)CC1(C)C2 | C1=CC2CC1C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
56,143 | 3.07551 | 0.84895 | 0.78786 | 1.9747 | 83.04 | -0.2661 | 0.0187 | 0.2848 | 1,604.8817 | 0.201493 | -425.483149 | -425.471642 | -425.470698 | -425.520986 | 40.773 | CC(=O)OCC(C)(C)C | CC(=O)OCC(C)(C)C | true | CC(C)CCC(C)(C)C | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
84,469 | 4.20282 | 1.20515 | 1.05415 | 1.9475 | 77.05 | -0.2356 | -0.0112 | 0.2244 | 1,120.8598 | 0.124345 | -400.687535 | -400.67972 | -400.678776 | -400.719611 | 30.867 | OC1C=CC2(NC12)C#C | C#CC12C=CC(O)C1N2 | false | CCC12CCC(C)C1C2 | C1=CC2NC2C1 | 121.139 | 33.6345 | -0.7391 | 2 | 2 |
55,062 | 2.48352 | 1.36229 | 1.02719 | 1.9812 | 69.13 | -0.2566 | 0.0223 | 0.2789 | 1,148.8427 | 0.123959 | -434.09296 | -434.083795 | -434.082851 | -434.128074 | 32.312 | NC(=O)N1CC1CC#N | N#CCC1CN1C(N)=O | false | CCCC1CC1C(C)C | C1CN1 | 125.131 | 30.3074 | -0.33702 | 2 | 1 |
2,585 | 2.98991 | 2.72541 | 1.69876 | 1.8786 | 66.7 | -0.2437 | 0.0434 | 0.2871 | 785.1717 | 0.135459 | -288.581699 | -288.574018 | -288.573074 | -288.61315 | 28.497 | CCC1(CN1)C#C | C#CC1(CC)CN1 | false | CCC1(CC)CC1 | C1CN1 | 95.145 | 29.8577 | 0.3716 | 1 | 1 |
51,506 | 3.28216 | 1.10023 | 0.87612 | 1.0265 | 67.97 | -0.2559 | -0.0497 | 0.2062 | 1,255.842 | 0.112033 | -453.994037 | -453.985814 | -453.98487 | -454.028283 | 28.601 | O=CCN1C=NCC1=O | O=CCN1C=NCC1=O | true | CCCC1CCCC1C | O=C1CN=CN1 | 126.115 | 31.136 | -0.9442 | 3 | 0 |
118,116 | 3.03102 | 0.74021 | 0.66989 | 0.1114 | 97 | -0.2609 | 0.0863 | 0.3472 | 1,874.5965 | 0.250477 | -353.559971 | -353.548527 | -353.547583 | -353.596998 | 42.192 | CCCC(C)C1CC1C | CCCC(C)C1CC1C | true | CCCC(C)C1CC1C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
63,637 | 3.55095 | 1.03072 | 0.93053 | 1.6155 | 86.69 | -0.2456 | 0.0779 | 0.3235 | 1,385.9452 | 0.204855 | -388.267066 | -388.257361 | -388.256417 | -388.30181 | 36.43 | CC1(C)CC1C1CCO1 | CC1(C)CC1C1CCO1 | true | CC1(C)CC1C1CCC1 | C1CC(C2CC2)O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
877 | 7.22586 | 2.12285 | 1.65302 | 1.9578 | 51.7 | -0.1914 | 0.055 | 0.2464 | 696.1402 | 0.092363 | -356.72869 | -356.722257 | -356.721312 | -356.758866 | 23.632 | NC1=CN=C(O)N1 | Nc1cnc(O)[nH]1 | false | CC1CCC(C)C1 | c1c[nH]cn1 | 99.093 | 24.6649 | -0.3025 | 3 | 3 |
109,669 | 2.08573 | 1.22251 | 1.11707 | 2.599 | 81.93 | -0.2263 | 0.0524 | 0.2787 | 1,299.9242 | 0.203925 | -425.406913 | -425.396154 | -425.39521 | -425.442985 | 39.807 | CCC1(C)C(O)C1CO | CCC1(C)C(O)C1CO | true | CCC1C(C)C1(C)CC | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
29,108 | 3.10496 | 1.46463 | 0.998 | 7.2195 | 64.82 | -0.222 | -0.0544 | 0.1675 | 1,080.7766 | 0.090065 | -489.937352 | -489.929675 | -489.928731 | -489.969667 | 28.656 | NC1=COC(=O)C(=O)N1 | Nc1coc(=O)c(=O)[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1[nH]ccoc1=O | 128.087 | 30.0111 | -1.0897 | 4 | 2 |
98,997 | 4.078 | 0.84679 | 0.70745 | 3.3869 | 73.36 | -0.2413 | 0.027 | 0.2683 | 1,583.2866 | 0.146936 | -472.491327 | -472.480531 | -472.479587 | -472.529742 | 35.652 | CNC(=O)NC(=O)NC | CNC(=O)NC(=O)NC | true | CCC(C)CC(C)CC | 131.135 | 32.0471 | -0.7452 | 2 | 3 | |
27,786 | 2.08824 | 1.76923 | 0.96925 | 6.0559 | 76.46 | -0.2513 | -0.0632 | 0.1882 | 1,184.2295 | 0.123021 | -437.964018 | -437.955446 | -437.954502 | -437.997671 | 30.818 | CC1=CC(C)=NC(=O)O1 | Cc1cc(C)oc(=O)n1 | false | CC1CC(C)CC(C)C1 | O=c1nccco1 | 125.127 | 32.247 | 0.65164 | 3 | 0 |
36,662 | 3.11787 | 0.7932 | 0.67128 | 4.2452 | 83.18 | -0.2543 | 0.033 | 0.2873 | 1,624.5483 | 0.14629 | -364.785767 | -364.77635 | -364.775406 | -364.820968 | 34.108 | C#CC1CC1CCC#N | C#CC1CC1CCC#N | true | CCCCC1CC1CC | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
53,022 | 3.96026 | 1.0085 | 0.89786 | 0.3298 | 91.59 | -0.2346 | 0.0488 | 0.2834 | 1,370.0946 | 0.15909 | -348.660519 | -348.652183 | -348.651239 | -348.69505 | 31.306 | CC#CC12CC3C1CC23 | CC#CC12CC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3CC2C13 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
106,768 | 1.91594 | 1.54557 | 1.09036 | 0.306 | 93.4 | -0.2342 | 0.0853 | 0.3194 | 1,298.229 | 0.228009 | -352.346043 | -352.335909 | -352.334965 | -352.380671 | 39.178 | CCC12CC1(C)CC2C | CCC12CC1(C)CC2C | true | CCC12CC1(C)CC2C | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
123,358 | 7.15069 | 0.7583 | 0.72033 | 5.3559 | 72.62 | -0.2845 | -0.0212 | 0.2632 | 1,490.3843 | 0.112745 | -412.934368 | -412.926165 | -412.925221 | -412.968662 | 28.759 | C#CCCN1C=NN=N1 | C#CCCn1cnnn1 | false | CCCCC1CCCC1 | c1nnn[nH]1 | 122.131 | 31.267 | -0.3036 | 4 | 0 |
38,506 | 3.63594 | 1.42213 | 1.12848 | 1.9861 | 80.8 | -0.2144 | 0.0242 | 0.2385 | 1,096.3301 | 0.162058 | -385.886308 | -385.879116 | -385.878171 | -385.917932 | 28.615 | C1C2CC3=C(COC3)C12 | C1OCC2=C1CC1CC21 | false | C1CC2CC3CC3C2C1 | C1OCC2=C1CC1CC21 | 122.167 | 34.059 | 1.353 | 1 | 0 |
12,037 | 3.88724 | 1.78361 | 1.55589 | 1.6527 | 70.18 | -0.2409 | 0.0288 | 0.2697 | 867.7041 | 0.128262 | -346.523989 | -346.516391 | -346.515447 | -346.555345 | 29.512 | CC1(OC2CC12)C#C | C#CC1(C)OC2CC21 | false | CCC1(C)CC2CC21 | C1OC2CC12 | 108.14 | 30.218 | 0.797 | 1 | 0 |
101,919 | 1.9187 | 1.29433 | 0.93195 | 2.2243 | 79.08 | -0.2426 | -0.0159 | 0.2267 | 1,363.1846 | 0.179246 | -424.227732 | -424.217184 | -424.21624 | -424.264616 | 36.882 | CCC(C1CO1)C(C)=O | CCC(C(C)=O)C1CO1 | false | CCC(C(C)C)C1CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
11,049 | 3.53769 | 2.40701 | 2.02176 | 1.4108 | 67.31 | -0.2241 | -0.0056 | 0.2185 | 728.9019 | 0.131754 | -346.585641 | -346.579352 | -346.578407 | -346.615464 | 26.435 | OC12CC(C=C1)C=C2 | OC12C=CC(C=C1)C2 | false | CC12CCC(CC1)C2 | C1=CC2C=CC1C2 | 108.14 | 31.3368 | 0.8634 | 1 | 1 |
74,973 | 2.58 | 1.56292 | 1.55128 | 1.7418 | 82.48 | -0.2302 | 0.0228 | 0.253 | 1,032.6481 | 0.185542 | -387.112805 | -387.10508 | -387.104136 | -387.144608 | 31.258 | CC1=CC2CCC1CO2 | CC1=CC2CCC1CO2 | true | CC1CC2CCC1CC2 | C1=CC2CCC1CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
128,271 | 6.54152 | 0.88075 | 0.78591 | 2.4091 | 73.7 | -0.2083 | 0.0329 | 0.2412 | 1,451.7354 | 0.136731 | -451.332231 | -451.322931 | -451.321986 | -451.366691 | 32.426 | CNC1=NC(NC)=NO1 | CNc1noc(NC)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 128.135 | 33.3914 | 0.153 | 5 | 2 |
23,614 | 1.92114 | 1.56349 | 0.97019 | 1.8696 | 77.07 | -0.236 | -0.0123 | 0.2237 | 1,226.831 | 0.14824 | -435.158444 | -435.149631 | -435.148687 | -435.192702 | 32.464 | ON=C(C1CN1)C1CN1 | ON=C(C1CN1)C1CN1 | true | CCC(C1CC1)C1CC1 | N=C(C1CN1)C1CN1 | 127.147 | 32.8029 | -1.2398 | 4 | 3 |
120,731 | 3.02486 | 0.74909 | 0.66131 | 2.5474 | 82.89 | -0.2562 | 0.0764 | 0.3326 | 1,776.0078 | 0.203524 | -425.406886 | -425.395882 | -425.394937 | -425.443756 | 39.711 | CC(O)C1CC1CCO | CC(O)C1CC1CCO | true | CCCC1CC1C(C)C | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
128,713 | 5.08545 | 1.10459 | 0.91271 | 5.7466 | 64.15 | -0.2723 | -0.105 | 0.1673 | 1,183.8577 | 0.08831 | -489.867917 | -489.860213 | -489.859269 | -489.900893 | 27.282 | COC1=NOC(=O)N=C1 | COc1cnc(=O)on1 | false | CCC1CCC(C)CC1 | O=c1nccno1 | 128.087 | 27.12 | -0.5616 | 5 | 0 |
29,445 | 3.16607 | 1.59041 | 1.07266 | 0.6117 | 80.77 | -0.1943 | 0.002 | 0.1963 | 1,093.464 | 0.137462 | -384.728706 | -384.721351 | -384.720407 | -384.760301 | 28.928 | CC1=CCC2=C1C=CO2 | CC1=CCc2occc21 | false | CC1CCC2CCCC12 | C1=Cc2ccoc2C1 | 120.151 | 36.063 | 2.239 | 1 | 0 |
49,189 | 3.33703 | 1.319 | 1.21449 | 3.4429 | 82.73 | -0.2457 | -0.0544 | 0.1913 | 1,092.3313 | 0.162227 | -385.921682 | -385.914447 | -385.913503 | -385.953458 | 28.93 | O=CC1=CC2CCC1C2 | O=CC1=CC2CCC1C2 | true | CCC1CC2CCC1C2 | C1=CC2CCC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
111,445 | 2.97308 | 1.44054 | 1.16817 | 1.8469 | 73.04 | -0.2552 | 0.0658 | 0.321 | 1,087.7791 | 0.160528 | -422.992783 | -422.984957 | -422.984013 | -423.025265 | 30.782 | OCC1C2CC2C2OC12 | OCC1C2CC2C2OC12 | true | CCC1C2CC2C2CC12 | C1C2CC2C2OC12 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
93,306 | 2.08676 | 1.91726 | 1.27142 | 2.6826 | 69.61 | -0.253 | 0.0053 | 0.2584 | 1,019.6074 | 0.137014 | -455.124497 | -455.116354 | -455.11541 | -455.157443 | 30.688 | OC1COC(=N)C11CN1 | N=C1OCC(O)C12CN2 | false | CC1CCC(C)C12CC2 | N=C1OCCC12CN2 | 128.131 | 30.4192 | -1.30323 | 4 | 3 |
97,701 | 3.05651 | 0.78595 | 0.68368 | 3.6361 | 77.08 | -0.2656 | -0.0143 | 0.2513 | 1,609.625 | 0.111467 | -416.745359 | -416.736026 | -416.735082 | -416.781146 | 32.262 | OCC#CC1(CN1)C#N | N#CC1(C#CCO)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 122.127 | 31.2085 | -1.15232 | 3 | 2 |
63,644 | 3.5783 | 0.89671 | 0.8666 | 2.2018 | 79.08 | -0.2479 | 0.0788 | 0.3267 | 1,450.8821 | 0.180383 | -424.19158 | -424.181827 | -424.180882 | -424.227301 | 35.074 | CC1(C)OC1C1COC1 | CC1(C)OC1C1COC1 | true | CC1(C)CC1C1CCC1 | C1OCC1C1CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
108,460 | 2.39825 | 1.73425 | 1.25723 | 5.3311 | 70.58 | -0.2435 | 0.0106 | 0.2541 | 1,023.9475 | 0.136513 | -455.100531 | -455.092464 | -455.09152 | -455.13307 | 30.708 | OCC12OCC1NC2=N | N=C1NC2COC12CO | false | CCC12CCC1CC2C | N=C1NC2COC12 | 128.131 | 30.4192 | -1.30323 | 3 | 3 |
100,050 | 2.30257 | 1.30412 | 1.06373 | 1.7123 | 82.05 | -0.2523 | 0.0824 | 0.3346 | 1,284.9386 | 0.201572 | -425.399513 | -425.388482 | -425.387538 | -425.435681 | 40.183 | COC(C)(C)C1OC1C | COC(C)(C)C1OC1C | true | CCC(C)(C)C1CC1C | C1CO1 | 130.187 | 35.423 | 1.1987 | 2 | 0 |
87,080 | 4.43357 | 0.71095 | 0.66943 | 1.9215 | 93.95 | -0.2426 | -0.0252 | 0.2174 | 1,694.7172 | 0.131672 | -384.624314 | -384.614358 | -384.613414 | -384.659306 | 35.95 | CC1OC1(C)C#CC#C | C#CC#CC1(C)OC1C | false | CCCCC1(C)CC1C | C1CO1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
97,263 | 2.0033 | 1.25487 | 1.04288 | 5.9093 | 79.52 | -0.2502 | 0.0033 | 0.2535 | 1,244.6836 | 0.12136 | -396.904826 | -396.894783 | -396.893839 | -396.939614 | 36.176 | CC(N=CN)(C#C)C#N | C#CC(C)(C#N)N=CN | false | CCCC(C)(CC)CC | 121.143 | 35.5304 | -0.11112 | 2 | 1 | |
71,385 | 2.72311 | 1.81774 | 1.29402 | 2.0109 | 65.35 | -0.2399 | 0.0015 | 0.2414 | 945.5411 | 0.111016 | -457.720008 | -457.712207 | -457.711263 | -457.751926 | 30.227 | OC12CC3C1C2(O)C3=O | O=C1C2CC3(O)C2C13O | false | CC1C2CC3(C)C2C13C | O=C1C2CC3C1C23 | 126.111 | 26.5036 | -1.319 | 3 | 2 |
115,395 | 3.14469 | 0.97118 | 0.86264 | 2.2848 | 81.19 | -0.2548 | 0.0639 | 0.3187 | 1,425.889 | 0.206888 | -425.44304 | -425.433494 | -425.43255 | -425.477153 | 36.714 | OCC1CCC(O)CC1 | OCC1CCC(O)CC1 | true | CCC1CCC(C)CC1 | C1CCCCC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
96,376 | 2.24323 | 1.60097 | 1.2401 | 1.0188 | 81.07 | -0.2403 | 0.0617 | 0.302 | 1,125.9161 | 0.196522 | -404.342582 | -404.334006 | -404.333062 | -404.37529 | 34.231 | OC1CCCCC11CN1 | OC1CCCCC12CN2 | false | CC1CCCCC12CC2 | C1CCC2(CC1)CN2 | 127.187 | 35.2085 | 0.2633 | 2 | 2 |
78,492 | 2.44622 | 1.53673 | 1.26528 | 1.9473 | 82.5 | -0.2365 | 0.0784 | 0.3149 | 1,118.2784 | 0.181908 | -387.054123 | -387.045206 | -387.044262 | -387.087019 | 34.843 | CC12CC3C(O)C1C23C | CC12CC3C(O)C1C32C | false | CC1C2CC3(C)C1C23C | C1C2CC3C1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
46,697 | 2.93128 | 2.01699 | 1.45861 | 3.5426 | 67.81 | -0.2389 | -0.0116 | 0.2273 | 883.1479 | 0.126495 | -437.850167 | -437.843626 | -437.842682 | -437.881104 | 26.177 | O=C1COC2C3CN1C23 | O=C1COC2C3CN1C32 | false | CC1CCC2C3CC1C23 | O=C1COC2C3CN1C32 | 125.127 | 28.731 | -0.7742 | 2 | 0 |
113,245 | 4.28966 | 0.78665 | 0.74441 | 4.2718 | 84.07 | -0.2568 | 0.0244 | 0.2813 | 1,595.8244 | 0.18122 | -383.273297 | -383.263047 | -383.262103 | -383.308982 | 37.028 | CCC1NC1(C)CC#N | CCC1NC1(C)CC#N | true | CCCC1(C)CC1CC | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
22,540 | 2.36953 | 1.08549 | 0.82543 | 3.0758 | 72.03 | -0.2686 | -0.015 | 0.2535 | 1,378.0368 | 0.133069 | -455.112568 | -455.102226 | -455.101282 | -455.149151 | 35.67 | CC(=NO)C(CO)C#N | CC(=NO)C(C#N)CO | false | CCC(C)C(CC)CC | 128.131 | 31.0843 | -0.03142 | 4 | 2 | |
90,832 | 3.0013 | 1.8883 | 1.43685 | 2.0409 | 77.89 | -0.228 | 0.0747 | 0.3027 | 950.7858 | 0.160295 | -385.785577 | -385.778692 | -385.777748 | -385.816474 | 28.87 | CC1CC2C3C4OC13C24 | CC1CC2C3C4OC13C24 | true | CC1CC2C3C4CC13C24 | C1CC23OC4C2C1C43 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
88,724 | 3.48818 | 0.9958 | 0.84263 | 3.147 | 75.68 | -0.2524 | 0.0237 | 0.2761 | 1,347.8071 | 0.133319 | -421.742144 | -421.733195 | -421.732251 | -421.776342 | 33.324 | OC1CC1C1OC1C#C | C#CC1OC1C1CC1O | false | CCC1CC1C1CC1C | C1CC1C1CO1 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
7,297 | 3.7103 | 1.32951 | 1.10891 | 4.5312 | 66.88 | -0.2629 | 0.0077 | 0.2707 | 1,077.5373 | 0.129051 | -379.962828 | -379.953728 | -379.952784 | -379.997461 | 30.85 | CN(CC#N)C(C)=O | CC(=O)N(C)CC#N | false | CCCC(C)C(C)C | 112.132 | 28.924 | -0.01172 | 2 | 0 | |
109,287 | 2.63167 | 1.26418 | 0.89997 | 3.832 | 76.01 | -0.2191 | -0.0066 | 0.2125 | 1,273.977 | 0.149222 | -439.136883 | -439.12842 | -439.127476 | -439.170276 | 31.894 | OCC1=CCCC(=O)N1 | O=C1CCC=C(CO)N1 | false | CCC1CCCC(C)C1 | O=C1CCC=CN1 | 127.143 | 32.5455 | -0.2274 | 2 | 2 |
16,281 | 3.3664 | 1.80514 | 1.44714 | 1.8458 | 72.19 | -0.2433 | 0.0198 | 0.2631 | 909.2379 | 0.128629 | -346.535666 | -346.527996 | -346.527052 | -346.567314 | 29.297 | CC1CC2OC12C#C | C#CC12OC1CC2C | false | CCC12CC1CC2C | C1CC2OC12 | 108.14 | 30.218 | 0.797 | 1 | 0 |
39,263 | 2.47912 | 2.20911 | 1.53985 | 1.5156 | 73.74 | -0.2424 | 0.0791 | 0.3214 | 916.5152 | 0.162469 | -423.012688 | -423.00599 | -423.005046 | -423.043361 | 28.308 | C1C2CCC3OCC12O3 | C1CC2CC23COC1O3 | false | C1CC2CC23CCC1C3 | C1CC2CC23COC1O3 | 126.155 | 30.897 | 0.9118 | 2 | 0 |
25,641 | 6.33223 | 0.72425 | 0.65313 | 1.6931 | 94.44 | -0.1727 | 0.0119 | 0.1846 | 1,697.8562 | 0.136379 | -380.88587 | -380.876361 | -380.875417 | -380.921989 | 33.978 | CC#CC1=CC(N)=CN1 | CC#Cc1cc(N)c[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 120.155 | 37.7571 | 0.9683 | 1 | 2 |
79,832 | 2.25266 | 1.8188 | 1.39452 | 1.6101 | 74.52 | -0.2266 | 0.0758 | 0.3024 | 1,014.423 | 0.159712 | -422.993333 | -422.985411 | -422.984467 | -423.025373 | 31.303 | CC12C3OCC1C(O)C23 | CC12C3COC1C2C3O | false | CC1C2CCC3C1C23C | C1OC2C3CC1C32 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
97,645 | 2.72984 | 0.71313 | 0.59385 | 1.3652 | 92.82 | -0.2467 | 0.0472 | 0.2939 | 1,987.1258 | 0.202598 | -388.265058 | -388.253343 | -388.252398 | -388.303942 | 40.384 | CCC#CC(CC)OC | CCC#CC(CC)OC | true | CCCCC(CC)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
55,320 | 2.04156 | 1.6383 | 1.11252 | 4.7795 | 68.82 | -0.2676 | -0.0388 | 0.2288 | 1,109.4894 | 0.122367 | -437.888073 | -437.879 | -437.878056 | -437.923359 | 31.117 | CC(=O)C1COC1C#N | CC(=O)C1COC1C#N | true | CCC1CCC1C(C)C | C1COC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
75,385 | 2.6879 | 1.83596 | 1.28973 | 1.537 | 68.29 | -0.234 | 0.0195 | 0.2535 | 974.6555 | 0.139347 | -455.162398 | -455.15508 | -455.154136 | -455.194388 | 28.338 | NC1=NCC2OCOC12 | NC1=NCC2OCOC12 | true | CC1CCC2CCCC12 | C1=NCC2OCOC12 | 128.131 | 31.1024 | -0.9013 | 4 | 1 |
24,700 | 3.75655 | 1.66752 | 1.17236 | 1.9531 | 74.36 | -0.2328 | -0.0443 | 0.1885 | 985.0589 | 0.116597 | -416.869667 | -416.863164 | -416.86222 | -416.901332 | 24.751 | C1CC2=NC=CN=C2O1 | c1cnc2c(n1)CCO2 | false | C1CCC2CCCC2C1 | c1cnc2c(n1)CCO2 | 122.127 | 31.231 | 0.4115 | 3 | 0 |
96,267 | 2.29618 | 1.53387 | 0.99635 | 3.3123 | 72.32 | -0.2609 | 0.0101 | 0.271 | 1,193.2839 | 0.159593 | -460.200152 | -460.191683 | -460.190739 | -460.233326 | 32.054 | CC1CC(=O)OCCO1 | CC1CC(=O)OCCO1 | true | CC1CCCCC(C)C1 | O=C1CCOCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
129,207 | 3.14527 | 1.50172 | 1.01642 | 5.1942 | 77.31 | -0.2365 | -0.0966 | 0.1399 | 1,061.4757 | 0.092099 | -411.810203 | -411.803074 | -411.802129 | -411.842033 | 26.62 | N=C1NN=CC=C1C#N | N#Cc1ccn[nH]c1=N | false | CCC1CCCCC1C | N=c1cccn[nH]1 | 120.115 | 29.1574 | -0.23915 | 3 | 2 |
120,801 | 5.20323 | 0.6289 | 0.596 | 1.478 | 83.33 | -0.2482 | 0.0536 | 0.3018 | 1,881.3389 | 0.16847 | -403.07072 | -403.060438 | -403.059494 | -403.107187 | 36.274 | COCC1NC1CC#C | C#CCC1NC1COC | false | CCCC1CC1CCC | C1CN1 | 125.171 | 36.0377 | -0.0035 | 2 | 1 |
68,775 | 2.57109 | 1.75031 | 1.26792 | 2.0295 | 61.21 | -0.2588 | -0.004 | 0.2548 | 969.6404 | 0.111203 | -494.915926 | -494.907633 | -494.906689 | -494.948785 | 30.662 | OC12CC1(O)C(=O)OC2 | O=C1OCC2(O)CC12O | false | CC1CCC2(C)CC12C | O=C1OCC2CC12 | 130.099 | 25.4756 | -1.5909 | 4 | 2 |
21,525 | 3.55333 | 1.91272 | 1.30553 | 3.7915 | 57.71 | -0.2267 | -0.0183 | 0.2084 | 868.0054 | 0.09538 | -431.894337 | -431.886896 | -431.885952 | -431.926004 | 27.165 | NC1=C(CO)N=NO1 | Nc1onnc1CO | false | CCC1CCCC1C | c1conn1 | 115.092 | 24.6332 | -0.8559 | 5 | 2 |
89,916 | 4.39237 | 0.95719 | 0.9249 | 4.3082 | 73.82 | -0.2434 | 0.0273 | 0.2706 | 1,291.5116 | 0.147303 | -439.073014 | -439.06433 | -439.063386 | -439.107005 | 32.376 | OC1CC2(CC12)NC=O | O=CNC12CC(O)C1C2 | false | CCCC12CC(C)C1C2 | C1CC2CC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
50,558 | 4.33745 | 0.96415 | 0.88816 | 2.196 | 77.26 | -0.2445 | -0.0236 | 0.221 | 1,330.0636 | 0.158842 | -423.024599 | -423.016121 | -423.015177 | -423.058915 | 31.548 | O=CC1COC2(CC2)C1 | O=CC1COC2(CC2)C1 | true | CCC1CCC2(CC2)C1 | C1COC2(C1)CC2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
128,225 | 2.76396 | 1.51575 | 0.98498 | 2.8667 | 80.41 | -0.2054 | -0.0387 | 0.1666 | 1,147.4534 | 0.126262 | -430.23377 | -430.225543 | -430.224599 | -430.266838 | 30.36 | CNC1=CN=NNC1=N | CNc1cnn[nH]c1=N | false | CCC1CCCCC1C | N=c1ccnn[nH]1 | 125.135 | 31.7841 | -0.67413 | 4 | 3 |
116,347 | 2.9574 | 1.32041 | 1.01387 | 3.4759 | 74.77 | -0.2403 | 0.0653 | 0.3056 | 1,198.1235 | 0.173323 | -440.25862 | -440.250445 | -440.249501 | -440.291416 | 31.872 | OCC1OCCC2NC12 | OCC1OCCC2NC21 | false | CCC1CCCC2CC12 | C1CC2NC2CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
99,185 | 4.79065 | 0.7036 | 0.67048 | 3.6573 | 79.72 | -0.2414 | -0.0076 | 0.2337 | 1,728.7632 | 0.180576 | -424.223855 | -424.213839 | -424.212895 | -424.260553 | 35.571 | OCC(=O)CC1CCC1 | O=C(CO)CC1CCC1 | false | CCC(C)CC1CCC1 | C1CCC1 | 128.171 | 34.0508 | 0.738 | 2 | 1 |
115,811 | 4.20764 | 1.12127 | 0.98829 | 2.6492 | 72.37 | -0.2528 | 0.0788 | 0.3316 | 1,251.6223 | 0.157662 | -460.142532 | -460.133564 | -460.13262 | -460.176358 | 32.693 | COC1OCC2(C)OC12 | COC1OCC2(C)OC12 | true | CCC1CCC2(C)CC12 | C1OCC2OC12 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
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