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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
40,867 | 3.92976 | 1.45895 | 1.34312 | 1.4086 | 78.14 | -0.2295 | 0.0898 | 0.3193 | 1,010.6144 | 0.160721 | -385.818391 | -385.81136 | -385.810416 | -385.849971 | 28.529 | C1CC2(O1)C1C3CC2C13 | C1CC2(O1)C1CC3C1C32 | false | C1CC2(C1)C1CC3C1C32 | C1CC2(O1)C1CC3C1C32 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
16,255 | 3.09916 | 2.06711 | 1.56014 | 0.6157 | 63.48 | -0.2406 | 0.0729 | 0.3134 | 853.2251 | 0.143487 | -400.964417 | -400.957077 | -400.956133 | -400.996387 | 27.905 | OC1COCC11CN1 | OC1COCC12CN2 | false | CC1CCCC12CC2 | C1CC2(CN2)CO1 | 115.132 | 27.5595 | -1.2805 | 3 | 2 |
19,403 | 3.08832 | 2.10978 | 1.60673 | 1.5378 | 75.03 | -0.2228 | 0.087 | 0.3099 | 882.7706 | 0.165794 | -327.865775 | -327.858304 | -327.85736 | -327.897036 | 29.583 | CC1N2CC2C11CC1 | CC1N2CC2C12CC2 | false | CC1C2CC2C12CC2 | C1C2N1CC21CC1 | 109.172 | 31.623 | 0.8529 | 1 | 0 |
76,975 | 2.44738 | 1.26659 | 1.08783 | 1.4964 | 82.39 | -0.2274 | -0.0338 | 0.1936 | 1,226.4074 | 0.169428 | -403.108332 | -403.099015 | -403.09807 | -403.142675 | 34.2 | CN1C(C=O)C1C1CC1 | CN1C(C=O)C1C1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CN1 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
72,148 | 2.53409 | 1.98645 | 1.77606 | 1.0108 | 73.06 | -0.2336 | 0.0705 | 0.3041 | 887.5739 | 0.162191 | -423.025496 | -423.018819 | -423.017875 | -423.055935 | 28.893 | OC12CC3CC1CC2O3 | OC12CC3CC1CC2O3 | true | CC12CC3CC1CC2C3 | C1C2CC3C1CC3O2 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
49,490 | 2.1674 | 1.74912 | 1.18231 | 5.5427 | 74.86 | -0.2656 | -0.046 | 0.2196 | 1,049.8781 | 0.124662 | -400.716903 | -400.709215 | -400.708271 | -400.749497 | 28.72 | O=CC1C2CC1(C2)C#N | N#CC12CC(C1)C2C=O | false | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 121.139 | 30.324 | 0.73508 | 2 | 0 |
116,600 | 4.00907 | 0.8504 | 0.80051 | 3.8394 | 79.43 | -0.2409 | 0.0314 | 0.2723 | 1,529.6418 | 0.170259 | -440.303172 | -440.293696 | -440.292752 | -440.339188 | 34.298 | CCN=C1CC(O)CO1 | CCN=C1CC(O)CO1 | true | CCCC1CCC(C)C1 | N=C1CCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
42,182 | 3.05287 | 1.3763 | 1.01679 | 3.0859 | 61.85 | -0.3256 | -0.1222 | 0.2034 | 1,061.9615 | 0.06359 | -451.530936 | -451.522752 | -451.521808 | -451.56447 | 27.856 | O=C(C#N)C1(CO1)C#N | N#CC(=O)C1(C#N)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 122.083 | 24.916 | -0.62834 | 4 | 0 |
122,392 | 4.82476 | 0.62278 | 0.58572 | 2.8958 | 85.31 | -0.2587 | 0.0311 | 0.2898 | 1,965.0425 | 0.193526 | -404.364253 | -404.354356 | -404.353412 | -404.400259 | 35.834 | CCCCC1CC(=N)O1 | CCCCC1CC(=N)O1 | true | CCCCC1CC(C)C1 | N=C1CCO1 | 127.187 | 36.7417 | 1.94277 | 2 | 1 |
30,901 | 2.46378 | 1.34118 | 0.91657 | 2.8759 | 66.23 | -0.197 | 0.0228 | 0.2198 | 1,218.3078 | 0.112964 | -491.112643 | -491.103956 | -491.103012 | -491.146115 | 31.904 | NC1=NC(O)=C(CO)O1 | Nc1nc(O)c(CO)o1 | false | CCC1CC(C)CC1C | c1cocn1 | 130.103 | 28.503 | -0.5453 | 5 | 3 |
97,691 | 2.72381 | 0.83781 | 0.69169 | 1.8684 | 74.63 | -0.2562 | 0.0172 | 0.2734 | 1,613.1937 | 0.133243 | -458.890747 | -458.880726 | -458.879782 | -458.927889 | 34.593 | OCC#CC1(CO)CO1 | OCC#CC1(CO)CO1 | true | CCCCC1(CC)CC1 | C1CO1 | 128.127 | 30.6306 | -1.2566 | 3 | 2 |
32,461 | 3.28155 | 1.16485 | 0.86834 | 0.8851 | 68.3 | -0.1963 | 0.0313 | 0.2276 | 1,267.6961 | 0.124092 | -475.031602 | -475.022581 | -475.021637 | -475.065779 | 32.818 | NC1=C(O)C(CO)=CO1 | Nc1occ(CO)c1O | false | CCC1CCC(C)C1C | c1ccoc1 | 129.115 | 30.708 | 0.0597 | 4 | 3 |
35,454 | 2.47343 | 1.41619 | 1.10683 | 4.8845 | 75.06 | -0.2943 | -0.0086 | 0.2856 | 1,098.1473 | 0.113792 | -379.671883 | -379.664146 | -379.663201 | -379.704445 | 28.716 | N#CC1CC2CC12C#N | N#CC1CC2CC12C#N | true | CCC1CC2CC12CC | C1CC2CC12 | 118.139 | 29.873 | 1.05976 | 2 | 0 |
130,869 | 2.89217 | 1.52232 | 0.99735 | 3.1805 | 65.8 | -0.2755 | -0.1275 | 0.1479 | 1,060.4828 | 0.076935 | -472.6328 | -472.625594 | -472.62465 | -472.664994 | 25.774 | O=CC1=CC=NOC1=O | O=Cc1ccnoc1=O | false | CCC1CCCCC1C | O=c1cccno1 | 125.083 | 28.1605 | -0.1527 | 4 | 0 |
45,648 | 3.10597 | 1.68044 | 1.26913 | 3.304 | 71.08 | -0.2416 | -0.0221 | 0.2196 | 960.8038 | 0.112464 | -420.574777 | -420.567981 | -420.567037 | -420.606156 | 26.637 | O=C1CC=C2C3OC3C12 | O=C1CC=C2C3OC3C12 | true | CC1CCC2C3CC3C12 | O=C1CC=C2C3OC3C12 | 122.123 | 29.858 | 0.2828 | 2 | 0 |
24,622 | 4.91879 | 1.03238 | 0.97553 | 3.1679 | 73.32 | -0.2283 | 0.0203 | 0.2486 | 1,214.4855 | 0.138589 | -418.009806 | -418.002278 | -418.001334 | -418.043376 | 27.405 | C1OCC1N1C=CN=C1 | c1cn(C2COC2)cn1 | false | C1CCC(C2CCC2)C1 | c1cn(C2COC2)cn1 | 124.143 | 32.083 | 0.4544 | 3 | 0 |
67,474 | 2.53319 | 1.67412 | 1.57526 | 1.4604 | 73.63 | -0.2298 | 0.0782 | 0.308 | 969.7066 | 0.161538 | -422.992263 | -422.984889 | -422.983944 | -423.023622 | 30.164 | OC12C3CC1OCCC23 | OC12C3CC1C2CCO3 | false | CC12C3CCCC1C2C3 | C1CC2C3CC(O1)C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
107,865 | 2.7583 | 1.57546 | 1.20433 | 3.8923 | 73.1 | -0.2409 | 0.007 | 0.2479 | 1,051.3293 | 0.135188 | -421.760157 | -421.752411 | -421.751467 | -421.792708 | 29.447 | COC12CC3C1C(=O)C23 | COC12CC3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3CC2C13 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
10,894 | 2.96264 | 1.96825 | 1.51096 | 3.8886 | 65.73 | -0.2336 | -0.0089 | 0.2246 | 877.2992 | 0.128692 | -383.727563 | -383.719591 | -383.718646 | -383.759669 | 29.569 | CC1C(=O)C2CC12O | CC1C(=O)C2CC12O | true | CC1C(C)C2(C)CC12 | O=C1CC2CC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
120,984 | 3.88892 | 0.94123 | 0.86742 | 2.5115 | 79.56 | -0.2396 | 0.067 | 0.3066 | 1,437.1729 | 0.181973 | -424.179446 | -424.170483 | -424.169539 | -424.214121 | 32.916 | CCOC1CC2COC12 | CCOC1CC2COC21 | false | CCCC1CC2CCC12 | C1CC2OCC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
33,463 | 2.81867 | 1.33956 | 1.04981 | 3.385 | 76.18 | -0.2668 | 0.0245 | 0.2913 | 1,161.5651 | 0.148028 | -401.931986 | -401.923522 | -401.922578 | -401.965724 | 31.09 | N#CC1(CC1)C1CCO1 | N#CC1(C2CCO2)CC1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CC2)O1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
33,510 | 2.70889 | 1.18603 | 0.97944 | 4.957 | 72.98 | -0.2523 | -0.0011 | 0.2512 | 1,236.0645 | 0.135512 | -417.961381 | -417.952745 | -417.9518 | -417.995573 | 31.241 | N#CC1(CC2CN2)CO1 | N#CC1(CC2CN2)CO1 | true | CCC1(CC2CC2)CC1 | C1NC1CC1CO1 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
122,873 | 3.12521 | 0.73889 | 0.70487 | 2.0898 | 86.44 | -0.261 | 0.0678 | 0.3288 | 1,777.4247 | 0.225649 | -426.627407 | -426.615759 | -426.614815 | -426.66484 | 42.294 | CC(C)(C)COCCO | CC(C)(C)COCCO | true | CCCCCC(C)(C)C | 132.203 | 37.3598 | 1.0414 | 2 | 1 | |
24,538 | 3.85961 | 1.69301 | 1.1768 | 2.074 | 86.21 | -0.1908 | -0.0598 | 0.131 | 977.1792 | 0.11605 | -383.538305 | -383.532148 | -383.531204 | -383.568568 | 25.545 | O1C=CC=C2C=CC=C12 | c1coc2cccc-2c1 | false | C1CCC2CCCC2C1 | c1coc2cccc-2c1 | 118.135 | 35.33 | 2.3844 | 1 | 0 |
25,349 | 3.98414 | 1.2325 | 0.94131 | 4.1241 | 64.32 | -0.2691 | -0.1071 | 0.1619 | 1,116.2511 | 0.07903 | -468.87054 | -468.863447 | -468.862503 | -468.902808 | 25.125 | O=CC1=NC(=O)NC=N1 | O=Cc1nc[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnc[nH]1 | 125.087 | 28.0402 | -1.0226 | 4 | 1 |
104,058 | 2.85467 | 1.27406 | 1.16388 | 2.1872 | 77.65 | -0.2414 | 0.0635 | 0.3049 | 1,182.3951 | 0.181612 | -424.192503 | -424.18348 | -424.182535 | -424.22617 | 34.563 | CCC1(O)CC2COC12 | CCC1(O)CC2COC21 | false | CCC1(C)CC2CCC21 | C1CC2OCC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
122,559 | 4.93967 | 0.72411 | 0.69344 | 1.1194 | 79.69 | -0.2482 | 0.0896 | 0.3378 | 1,697.9204 | 0.181049 | -424.177682 | -424.168302 | -424.167358 | -424.212985 | 33.961 | CCOCC1CC2OC12 | CCOCC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
31,895 | 6.29527 | 0.88762 | 0.78259 | 7.3278 | 80.79 | -0.2115 | -0.0277 | 0.1839 | 1,386.4146 | 0.114637 | -413.030816 | -413.022509 | -413.021565 | -413.064017 | 29.936 | CNC1=CN=C(N1)C#N | CNc1cnc(C#N)[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 122.131 | 32.8494 | 0.32308 | 3 | 2 |
70,115 | 2.45531 | 1.64714 | 1.25146 | 3.0525 | 73.4 | -0.2523 | -0.0082 | 0.2441 | 1,018.0311 | 0.124743 | -400.752197 | -400.744479 | -400.743534 | -400.7843 | 30.022 | OC12CC1C=CC2C#N | N#CC1C=CC2CC12O | false | CCC1CCC2CC12C | C1=CC2CC2C1 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
104,792 | 2.40762 | 1.50701 | 1.13507 | 2.1628 | 77.88 | -0.2479 | 0.0778 | 0.3256 | 1,155.5956 | 0.181765 | -424.182182 | -424.172995 | -424.172051 | -424.215992 | 34.95 | COC1(CO)CC2CC12 | COC1(CO)CC2CC21 | false | CCC1(CC)CC2CC21 | C1CC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
94,084 | 4.24883 | 0.99016 | 0.84008 | 2.6998 | 72.82 | -0.2453 | -0.0335 | 0.2117 | 1,360.2065 | 0.158063 | -460.170102 | -460.161225 | -460.16028 | -460.204092 | 32.54 | CC1COC(CO1)C=O | CC1COC(C=O)CO1 | false | CCC1CCC(C)CC1 | C1COCCO1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
8,823 | 2.87365 | 1.62894 | 1.08086 | 3.4833 | 68.01 | -0.239 | 0.022 | 0.261 | 1,073.1748 | 0.129126 | -379.908972 | -379.899589 | -379.898645 | -379.943517 | 32.714 | CNC(=O)C(N)C#C | C#CC(N)C(=O)NC | false | CCC(C)C(C)CC | 112.132 | 30.8751 | -1.3071 | 2 | 2 | |
129,670 | 3.19034 | 1.30185 | 0.99093 | 3.8218 | 70.23 | -0.2196 | -0.0244 | 0.1952 | 1,147.2063 | 0.113242 | -450.076277 | -450.068247 | -450.067303 | -450.110158 | 29.449 | NC1=C(N=NO1)C1CN1 | Nc1onnc1C1CN1 | false | CC1CCCC1C1CC1 | c1onnc1C1CN1 | 126.119 | 29.4541 | -0.7039 | 5 | 2 |
85,949 | 2.40568 | 1.43496 | 1.16651 | 0.9951 | 87.44 | -0.24 | 0.0247 | 0.2647 | 1,213.0364 | 0.2046 | -388.315795 | -388.306268 | -388.305323 | -388.349217 | 37.545 | CC1OC(C)(C)CC=C1 | CC1C=CCC(C)(C)O1 | false | CC1CCCC(C)(C)C1 | C1=CCOCC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
90,631 | 3.59655 | 1.08118 | 1.00723 | 3.3775 | 81.4 | -0.2682 | 0.0287 | 0.2969 | 1,253.3482 | 0.159886 | -382.054462 | -382.045712 | -382.044768 | -382.087452 | 33.664 | CC1CC2C1C2(N)C#N | CC1CC2C1C2(N)C#N | true | CCC1(C)C2CC(C)C21 | C1CC2CC12 | 122.171 | 33.2924 | 0.49328 | 2 | 1 |
8,716 | 2.66609 | 1.64674 | 1.33205 | 1.494 | 66.47 | -0.2595 | 0.057 | 0.3165 | 1,019.2219 | 0.174319 | -423.256793 | -423.246791 | -423.245847 | -423.291193 | 36.163 | COC(C)(CO)CO | COC(C)(CO)CO | true | CCC(C)(CC)CC | 120.148 | 29.5856 | -0.6239 | 3 | 2 | |
9,903 | 4.75116 | 0.88612 | 0.84615 | 1.6492 | 78.78 | -0.2282 | 0.0434 | 0.2715 | 1,439.2263 | 0.151715 | -347.76445 | -347.755244 | -347.7543 | -347.799298 | 33.117 | CCC#CC1(O)CC1 | CCC#CC1(O)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 110.156 | 32.2508 | 0.9247 | 1 | 1 |
89,972 | 3.32551 | 1.22295 | 1.05593 | 3.3642 | 81.68 | -0.2392 | 0.0377 | 0.2769 | 1,222.6218 | 0.171373 | -403.163866 | -403.154862 | -403.153918 | -403.19793 | 32.749 | CN1CC2(CCC2)C1=O | CN1CC2(CCC2)C1=O | true | CC1CC2(CCC2)C1C | O=C1NCC12CCC2 | 125.171 | 33.921 | 0.6287 | 1 | 0 |
89,811 | 3.21911 | 1.36514 | 1.13007 | 3.8871 | 71.33 | -0.2452 | 0.0607 | 0.3059 | 1,096.5579 | 0.148531 | -439.038793 | -439.03103 | -439.030086 | -439.070896 | 30.584 | OC1CC2(CN2)C2OC12 | OC1CC2(CN2)C2OC12 | true | CC1CC2(CC2)C2CC12 | C1CC2(CN2)C2OC12 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
6,244 | 4.58286 | 1.24057 | 0.98228 | 5.945 | 64.01 | -0.2563 | -0.0577 | 0.1986 | 1,113.5082 | 0.092516 | -398.617103 | -398.608448 | -398.607504 | -398.651246 | 29.292 | CC(=O)NC(=O)C#C | C#CC(=O)NC(C)=O | false | CCC(C)CC(C)C | 111.1 | 27.6567 | -0.7177 | 2 | 1 | |
96,830 | 3.71466 | 1.04066 | 0.99272 | 3.52 | 87.56 | -0.2287 | -0.0274 | 0.2012 | 1,327.0197 | 0.169216 | -403.179072 | -403.169612 | -403.168668 | -403.213047 | 35.317 | CN=C1OC(C)(C)C=C1 | CN=C1C=CC(C)(C)O1 | false | CCC1CCC(C)(C)C1 | N=C1C=CCO1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
10,273 | 2.94881 | 1.65845 | 1.11508 | 2.5451 | 74.85 | -0.2233 | -0.0605 | 0.1629 | 1,084.7957 | 0.150911 | -381.113688 | -381.104006 | -381.103062 | -381.14822 | 33.201 | CN=C(C=O)N(C)C | CN=C(C=O)N(C)C | true | CCC(CC)C(C)C | 114.148 | 33.11 | -0.2248 | 2 | 0 | |
53,955 | 2.43102 | 1.22916 | 1.18323 | 3.6891 | 74.61 | -0.2443 | 0.0275 | 0.2717 | 1,187.37 | 0.168747 | -440.299703 | -440.289551 | -440.288607 | -440.334978 | 37.333 | CC(C)(C1CO1)C(N)=O | CC(C)(C(N)=O)C1CO1 | false | CC(C)C(C)(C)C1CC1 | C1CO1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
53,578 | 4.5582 | 0.62459 | 0.57798 | 1.3482 | 88.25 | -0.2389 | 0.0593 | 0.2982 | 1,951.7944 | 0.180623 | -387.057676 | -387.047254 | -387.04631 | -387.095435 | 36.888 | CC#CCC1CC(O)C1 | CC#CCC1CC(O)C1 | true | CCCCC1CC(C)C1 | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
21,815 | 3.77291 | 2.04175 | 1.32481 | 1.7037 | 53.74 | -0.2555 | -0.0556 | 0.1999 | 815.861 | 0.073794 | -430.775379 | -430.768951 | -430.768006 | -430.806221 | 22.732 | O=CN1C=NNC1=O | O=Cn1cn[nH]c1=O | false | CCC1CCCC1C | O=c1[nH]cn[nH]1 | 113.076 | 24.9962 | -1.3903 | 4 | 1 |
70,588 | 2.51508 | 1.82537 | 1.32103 | 1.8155 | 74.2 | -0.2341 | 0.0783 | 0.3125 | 1,002.8631 | 0.160215 | -422.991838 | -422.984296 | -422.983352 | -423.023245 | 31.23 | OC12CC1COC1CC21 | OC12CC1COC1CC12 | false | CC12CC1CCC1CC12 | C1OC2CC2C2CC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
45,658 | 3.20127 | 1.74831 | 1.14685 | 3.7171 | 74.19 | -0.2382 | -0.0482 | 0.19 | 994.0697 | 0.115616 | -416.870781 | -416.864077 | -416.863133 | -416.902014 | 25.827 | O=C1CN=C2C=CCN12 | O=C1CN=C2C=CCN12 | true | CC1CCC2CCCC12 | O=C1CN=C2C=CCN12 | 122.127 | 33.155 | -0.2031 | 2 | 0 |
87,211 | 4.14788 | 0.88581 | 0.83073 | 1.0029 | 83.73 | -0.234 | 0.0811 | 0.3152 | 1,492.8568 | 0.192597 | -404.300639 | -404.290824 | -404.28988 | -404.335539 | 36.927 | CC1CC1(O)CN1CC1 | CC1CC1(O)CN1CC1 | true | CC1CC1(C)CC1CC1 | C1CC1CN1CC1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
54,849 | 2.60337 | 1.50322 | 1.36009 | 3.4201 | 78.79 | -0.2379 | 0.0174 | 0.2553 | 1,066.9148 | 0.171856 | -403.175069 | -403.166493 | -403.165548 | -403.208741 | 32.097 | CC(=O)N1C2CCCC12 | CC(=O)N1C2CCCC21 | false | CC(C)C1C2CCCC21 | C1CC2NC2C1 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
13,879 | 3.85574 | 1.53039 | 1.17797 | 1.4224 | 77.09 | -0.2289 | 0.017 | 0.246 | 1,069.7004 | 0.176577 | -349.015487 | -349.007007 | -349.006063 | -349.048565 | 31.593 | CC(C)C1OCC=C1 | CC(C)C1C=CCO1 | false | CC(C)C1CCCC1 | C1=CCOC1 | 112.172 | 33.718 | 1.5974 | 1 | 0 |
131,376 | 3.57708 | 1.63619 | 1.12274 | 1.1289 | 65.66 | -0.2088 | -0.0084 | 0.2003 | 971.0124 | 0.092982 | -448.928931 | -448.921884 | -448.92094 | -448.960453 | 26.399 | OC1=NNC2=C1NN=C2 | Oc1n[nH]c2cn[nH]c12 | false | CC1CCC2CCCC12 | c1n[nH]c2cn[nH]c12 | 124.103 | 29.9042 | -0.0084 | 3 | 3 |
106,155 | 2.46878 | 1.6354 | 1.26981 | 0.4362 | 68.25 | -0.2161 | 0.066 | 0.2821 | 1,040.6042 | 0.134201 | -458.864136 | -458.855927 | -458.854983 | -458.896879 | 31.109 | COC12C3OC1CC23O | COC12C3CC1(O)C2O3 | false | CCC12C3CC1C2(C)C3 | C1C2OC3C1C23 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
22,691 | 4.273 | 0.62918 | 0.58872 | 0.7267 | 86.76 | -0.2373 | 0.0178 | 0.255 | 1,934.362 | 0.192003 | -404.304128 | -404.293589 | -404.292645 | -404.341238 | 37.85 | CC(CCC1CC1)=NO | CC(CCC1CC1)=NO | true | CCC(C)CCC1CC1 | C1CC1 | 127.187 | 36.8535 | 2.0267 | 2 | 1 |
124,193 | 4.49589 | 0.79029 | 0.74087 | 1.3469 | 74.3 | -0.253 | -0.0261 | 0.2269 | 1,532.5119 | 0.112114 | -416.785594 | -416.776882 | -416.775938 | -416.822764 | 29.237 | CC#CCC1=NOC=N1 | CC#CCc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 122.127 | 31.452 | 0.6354 | 3 | 0 |
120,527 | 5.00636 | 0.65081 | 0.62933 | 3.5525 | 80.24 | -0.2727 | 0.0326 | 0.3053 | 1,766.9228 | 0.170763 | -403.150165 | -403.140542 | -403.139598 | -403.18574 | 34.455 | OCCC1CC(C1)C#N | N#CC1CC(CCO)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
79,707 | 2.75742 | 1.68121 | 1.3378 | 2.4596 | 73.66 | -0.2496 | 0.0725 | 0.3221 | 1,005.0251 | 0.159711 | -422.967116 | -422.959207 | -422.958263 | -423.000161 | 31.113 | CC1C2C3OC3C1C2O | CC1C2C(O)C1C1OC12 | false | CC1C2C(C)C1C1CC12 | C1C2CC1C1OC21 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
1,495 | 6.29547 | 1.48711 | 1.22126 | 0.8369 | 62.87 | -0.2644 | -0.0258 | 0.2386 | 949.7339 | 0.111582 | -324.549529 | -324.54171 | -324.540766 | -324.581766 | 27.313 | CCOC(=N)C#C | C#CC(=N)OCC | false | CCCC(C)CC | 97.117 | 28.1857 | 0.63337 | 2 | 1 | |
127,427 | 2.35488 | 1.57992 | 0.96264 | 0.844 | 80.87 | -0.1962 | 0.0336 | 0.2298 | 1,235.9859 | 0.157683 | -419.239508 | -419.229139 | -419.228195 | -419.275189 | 35.81 | CN1N=C(C)C(O)=C1C | Cc1nn(C)c(C)c1O | false | CC1CC(C)C(C)C1C | c1cn[nH]c1 | 126.159 | 34.3468 | 0.74254 | 3 | 1 |
86,672 | 2.35406 | 1.32566 | 1.12314 | 2.0901 | 72.21 | -0.2472 | -0.035 | 0.2121 | 1,177.6588 | 0.15509 | -460.156917 | -460.147019 | -460.146075 | -460.191843 | 35.936 | CC1OC(C=O)C1(C)O | CC1OC(C=O)C1(C)O | true | CCC1CC(C)C1(C)C | C1COC1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
59,898 | 2.50336 | 1.04323 | 0.81048 | 1.7057 | 77.85 | -0.2571 | 0.0113 | 0.2684 | 1,460.3534 | 0.155191 | -423.037352 | -423.026842 | -423.025898 | -423.074489 | 37.08 | CC(C)OC(=O)CC#C | C#CCC(=O)OC(C)C | false | CCCC(C)CC(C)C | 126.155 | 34.678 | 0.9613 | 2 | 0 | |
63,246 | 2.30524 | 1.77373 | 1.31077 | 3.196 | 74.3 | -0.2587 | -0.0003 | 0.2585 | 1,027.1644 | 0.147245 | -439.102806 | -439.094246 | -439.093301 | -439.135827 | 32.85 | CC1(O)C=CCOC1=N | CC1(O)C=CCOC1=N | true | CC1CCCCC1(C)C | N=C1CC=CCO1 | 127.143 | 33.4425 | 0.30107 | 3 | 2 |
104,972 | 2.53592 | 1.38717 | 1.03543 | 1.5547 | 69.7 | -0.2534 | -0.095 | 0.1583 | 1,173.1375 | 0.13231 | -458.957477 | -458.947979 | -458.947035 | -458.99243 | 33.262 | CCC1(CO1)C(=O)C=O | CCC1(C(=O)C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
82,558 | 2.7716 | 1.7706 | 1.3625 | 2.5441 | 74.84 | -0.2413 | 0.073 | 0.3144 | 998.1717 | 0.160172 | -422.953116 | -422.945863 | -422.944919 | -422.98441 | 29.642 | CC1C2CC3(COC13)O2 | CC1C2CC3(COC13)O2 | true | CC1C2CC3(CCC13)C2 | C1C2CC3(COC13)O2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
55,387 | 2.65411 | 1.50508 | 1.00178 | 6.8333 | 69.96 | -0.2509 | 0.013 | 0.2639 | 1,136.2513 | 0.138195 | -455.213238 | -455.205286 | -455.204342 | -455.246185 | 29.912 | NC1=[NH+]CCC1C([O-])=O | NC1=[NH+]CCC1C(=O)[O-] | false | CC(C)C1CCCC1C | C1=[NH+]CCC1 | 128.131 | 28.1381 | -3.806 | 3 | 2 |
46,787 | 2.96506 | 1.61311 | 1.26717 | 3.7209 | 67.83 | -0.2567 | 0.0089 | 0.2656 | 995.776 | 0.137515 | -458.978515 | -458.971204 | -458.97026 | -459.010911 | 27.984 | O=C1CC2CC(CO1)O2 | O=C1CC2CC(CO1)O2 | true | CC1CCC2CC(C1)C2 | O=C1CC2CC(CO1)O2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
116,673 | 2.8053 | 0.84813 | 0.69046 | 3.9123 | 85.94 | -0.2392 | -0.0162 | 0.223 | 1,691.4939 | 0.18081 | -420.439911 | -420.429258 | -420.428314 | -420.476916 | 37.062 | CCN=CN(CC)C=O | CCN=CN(C=O)CC | false | CCCCC(CC)CC | 128.175 | 37.477 | 0.5129 | 2 | 0 | |
75,761 | 2.50123 | 1.31599 | 1.15468 | 1.5712 | 77.08 | -0.2472 | 0.0134 | 0.2606 | 1,144.2112 | 0.133885 | -417.967398 | -417.957899 | -417.956955 | -418.00157 | 34.985 | CC1(OC(=N)C1N)C#C | C#CC1(C)OC(=N)C1N | false | CCC1(C)CC(C)C1C | N=C1CCO1 | 124.143 | 34.0251 | -0.28693 | 3 | 2 |
85,988 | 1.95384 | 1.56925 | 1.2494 | 2.3216 | 77.2 | -0.2427 | -0.0488 | 0.1939 | 1,134.8705 | 0.15602 | -423.054128 | -423.044316 | -423.043372 | -423.089189 | 34.971 | CC1CC(C)(C=O)C1=O | CC1CC(C)(C=O)C1=O | true | CCC1(C)CC(C)C1C | O=C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
76,574 | 2.68118 | 1.16483 | 1.13601 | 1.2162 | 85.77 | -0.2436 | 0.0745 | 0.3181 | 1,267.4941 | 0.206396 | -388.294471 | -388.285062 | -388.284117 | -388.328683 | 36.157 | CC1C(O)C11CCCC1 | CC1C(O)C12CCCC2 | false | CC1C(C)C12CCCC2 | C1CCC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
94,291 | 2.7711 | 1.50116 | 1.18653 | 1.4852 | 82.22 | -0.2324 | 0.076 | 0.3084 | 1,121.0843 | 0.183412 | -387.044534 | -387.036239 | -387.035295 | -387.077438 | 32.831 | OC1CCC11C2CCC12 | OC1CCC12C1CCC12 | false | CC1CCC12C1CCC12 | C1CC2(C1)C1CCC12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
41,742 | 3.87635 | 1.46702 | 1.25632 | 1.1182 | 66.93 | -0.2343 | 0.0758 | 0.3101 | 996.219 | 0.137933 | -458.931772 | -458.924887 | -458.923943 | -458.962977 | 27.021 | C1OC2C3COCC23O1 | C1OC2C3COCC32O1 | false | C1CC2C3CCCC23C1 | C1OC2C3COCC32O1 | 128.127 | 27.865 | -0.2419 | 3 | 0 |
85,092 | 1.87752 | 1.62542 | 1.18187 | 5.2283 | 77.05 | -0.261 | -0.0433 | 0.2176 | 1,139.1454 | 0.145563 | -401.978077 | -401.968679 | -401.967734 | -402.012246 | 34.265 | CC1CC(=O)C1(C)C#N | CC1CC(=O)C1(C)C#N | true | CCC1(C)C(C)CC1C | O=C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
27,628 | 3.00841 | 1.31713 | 0.92204 | 6.0965 | 72.65 | -0.2262 | -0.0251 | 0.2011 | 1,185.1754 | 0.10176 | -432.929305 | -432.921068 | -432.920123 | -432.962111 | 29.914 | CC1=C(N=C(N)O1)C#N | Cc1oc(N)nc1C#N | false | CCC1CC(C)CC1C | c1cocn1 | 123.115 | 30.3674 | 0.4369 | 4 | 1 |
3,897 | 5.90177 | 2.86064 | 1.92673 | 0.2386 | 48.24 | -0.2681 | -0.1008 | 0.1674 | 577.0287 | 0.05495 | -375.30706 | -375.301908 | -375.300964 | -375.336105 | 18.514 | O=C1C=NON=C1 | O=c1cnonc1 | false | CC1CCCCC1 | O=c1cnonc1 | 98.061 | 20.568 | -0.5702 | 4 | 0 |
9,356 | 3.09128 | 1.26674 | 1.09309 | 3.2399 | 69 | -0.2327 | 0.0382 | 0.2709 | 1,179.9166 | 0.16395 | -402.225037 | -402.215242 | -402.214297 | -402.26074 | 33.461 | CCOCC(=O)NC | CCOCC(=O)NC | true | CCCCC(C)CC | 117.148 | 30.5597 | -0.2311 | 2 | 1 | |
117,045 | 4.51407 | 0.73271 | 0.64031 | 1.0874 | 73.9 | -0.2498 | -0.0681 | 0.1817 | 1,769.291 | 0.155695 | -460.211902 | -460.201197 | -460.200252 | -460.249415 | 35.936 | CCCC(=O)C(=O)OC | CCCC(=O)C(=O)OC | true | CCCC(C)C(C)CC | 130.143 | 31.931 | 0.5286 | 3 | 0 | |
98,759 | 3.77853 | 0.99143 | 0.96124 | 2.5833 | 78.52 | -0.2311 | -0.0165 | 0.2145 | 1,336.8277 | 0.170183 | -403.121569 | -403.112499 | -403.111555 | -403.156582 | 33.132 | CCC(=O)C1CN2CC12 | CCC(=O)C1CN2CC12 | true | CCC(C)C1CC2CC21 | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
67,743 | 3.45877 | 1.57382 | 1.37105 | 0.3709 | 72.2 | -0.2169 | 0.0017 | 0.2186 | 971.132 | 0.134541 | -421.778401 | -421.770841 | -421.769897 | -421.809655 | 31.009 | CC12OC3C1C3(O)C=C2 | CC12C=CC3(O)C(O1)C23 | false | CC12CCC3(C)C(C1)C23 | C1=CC2C3OC1C23 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
8,784 | 4.51715 | 1.27831 | 1.00859 | 3.9829 | 60.35 | -0.2814 | -0.1322 | 0.1492 | 1,093.6975 | 0.092354 | -398.62952 | -398.620854 | -398.61991 | -398.663848 | 28.598 | CCC(=O)C(=O)C#N | CCC(=O)C(=O)C#N | true | CCC(C)C(C)CC | 111.1 | 25.918 | 0.05818 | 3 | 0 | |
83,121 | 2.2388 | 1.64148 | 1.44818 | 1.3496 | 75.88 | -0.2218 | 0.0146 | 0.2364 | 1,022.9358 | 0.159688 | -423.017394 | -423.009103 | -423.008159 | -423.049647 | 33.016 | OC1C2CC=CCC12O | OC1C2CC=CCC12O | true | CC1C2CCCCC12C | C1=CCC2CC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
82,242 | 2.5678 | 1.88374 | 1.40194 | 3.0079 | 73.06 | -0.239 | 0.0612 | 0.3002 | 978.1093 | 0.160818 | -422.995971 | -422.988552 | -422.987607 | -423.027696 | 29.36 | CC1C2OC2C2OCC12 | CC1C2COC2C2OC12 | false | CC1C2CCC2C2CC12 | C1OC2C1CC1OC12 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
22,783 | 2.12417 | 1.27189 | 0.8847 | 0.66 | 86.27 | -0.241 | 0.0072 | 0.2481 | 1,402.6293 | 0.192352 | -404.309544 | -404.299307 | -404.298363 | -404.345119 | 37.767 | CCC1CC(C)C1=NO | CCC1CC(C)C1=NO | true | CCC1CC(C)C1CC | N=C1CCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
74,197 | 2.32074 | 1.58488 | 0.94836 | 4.5125 | 81.52 | -0.2069 | -0.02 | 0.1869 | 1,187.4209 | 0.138615 | -418.056427 | -418.048167 | -418.047223 | -418.090193 | 31.428 | NC1=CC(=O)NC=CC1 | NC1=CC(=O)NC=CC1 | true | CC1CCCCC(C)C1 | O=C1C=CCC=CN1 | 124.143 | 34.1701 | -0.1374 | 2 | 2 |
71,441 | 3.99247 | 1.37668 | 1.23659 | 2.7119 | 75.36 | -0.2323 | -0.0153 | 0.217 | 1,043.4963 | 0.148398 | -401.937186 | -401.929761 | -401.928816 | -401.968805 | 29.606 | CC12CC3C1N2CC3=O | CC12CC3C(=O)CN1C32 | false | CC1CC2C3C1CC23C | O=C1CN2C3CC1C32 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
10,161 | 3.69925 | 1.12189 | 0.92421 | 5.4651 | 72.38 | -0.2405 | -0.0173 | 0.2232 | 1,275.2738 | 0.152693 | -381.142712 | -381.133448 | -381.132504 | -381.177559 | 31.74 | CCCN(C=N)C=O | CCCN(C=N)C=O | true | CCCC(CC)CC | 114.148 | 31.8447 | 0.46187 | 2 | 1 | |
25,216 | 2.6024 | 1.86471 | 1.25599 | 5.1651 | 64.04 | -0.2626 | -0.0834 | 0.1792 | 928.7733 | 0.079322 | -468.855213 | -468.848191 | -468.847247 | -468.887041 | 25.341 | O=C1NC=NC=NC1=O | O=c1ncnc[nH]c1=O | false | CC1CCCCCC1C | O=c1ncnc[nH]c1=O | 125.087 | 28.9227 | -1.4749 | 4 | 1 |
105,266 | 1.98587 | 1.45413 | 1.07943 | 1.0304 | 86.12 | -0.2395 | 0.0905 | 0.33 | 1,280.8228 | 0.203983 | -388.254191 | -388.24408 | -388.243136 | -388.289373 | 37.741 | COC1(CC1C)C1CC1 | COC1(C2CC2)CC1C | false | CCC1(C2CC2)CC1C | C1CC1C1CC1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
119,131 | 2.41442 | 1.12809 | 0.87428 | 2.703 | 75.62 | -0.2452 | 0.0292 | 0.2743 | 1,360.4818 | 0.170207 | -440.303347 | -440.293425 | -440.292481 | -440.338436 | 36.734 | NC(=O)C1(CCO)CC1 | NC(=O)C1(CCO)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 129.159 | 32.5642 | -0.3657 | 2 | 2 |
98,453 | 3.11028 | 1.19426 | 1.03436 | 2.3611 | 68.78 | -0.2257 | 0.0037 | 0.2294 | 1,211.6211 | 0.146317 | -476.218518 | -476.209037 | -476.208093 | -476.253637 | 33.669 | COC(=O)C1(O)CNC1 | COC(=O)C1(O)CNC1 | true | CCC(C)C1(C)CCC1 | C1CNC1 | 131.131 | 29.8355 | -1.5063 | 4 | 2 |
127,570 | 3.29916 | 1.5012 | 1.03843 | 2.6091 | 70.61 | -0.2508 | -0.078 | 0.1728 | 1,068.5314 | 0.101341 | -470.031639 | -470.02385 | -470.022906 | -470.064396 | 28.165 | CN1N=CC(=O)OC1=N | Cn1ncc(=O)oc1=N | false | CC1CCC(C)C(C)C1 | N=c1[nH]ncc(=O)o1 | 127.103 | 27.5987 | -1.14723 | 5 | 1 |
25,391 | 3.02061 | 1.40539 | 0.95913 | 6.0123 | 73.33 | -0.2576 | -0.1035 | 0.1541 | 1,118.3294 | 0.089336 | -456.62888 | -456.621667 | -456.620723 | -456.66103 | 26.373 | O=CC1=CC=CC(=O)O1 | O=Cc1cccc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1cccco1 | 124.095 | 30.3655 | 0.4523 | 3 | 0 |
89,966 | 3.29617 | 1.20606 | 1.05459 | 3.2774 | 76.46 | -0.2253 | -0.0294 | 0.196 | 1,213.5752 | 0.158034 | -423.017405 | -423.008529 | -423.007585 | -423.051531 | 32.386 | CC1CC2(CCO2)C1=O | CC1CC2(CCO2)C1=O | true | CC1CC2(CCC2)C1C | O=C1CCC12CCO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
102,052 | 1.84175 | 1.31895 | 0.96111 | 1.497 | 82.49 | -0.2466 | -0.0262 | 0.2204 | 1,369.9862 | 0.201084 | -425.445952 | -425.434508 | -425.433564 | -425.482876 | 41.495 | CCC(C=O)C(C)(C)O | CCC(C=O)C(C)(C)O | true | CCC(CC)C(C)(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
56,470 | 2.80997 | 1.10713 | 0.82118 | 3.7455 | 73.25 | -0.2517 | -0.0302 | 0.2215 | 1,333.1531 | 0.123493 | -434.051106 | -434.041599 | -434.040655 | -434.085964 | 33.912 | NC(C#C)C(=N)NC=O | C#CC(N)C(=N)NC=O | false | CCCC(C)C(C)CC | 125.131 | 33.7348 | -1.32983 | 3 | 3 | |
100,837 | 3.86915 | 0.72845 | 0.64582 | 2.9206 | 76.49 | -0.249 | -0.0187 | 0.2302 | 1,739.8259 | 0.178324 | -461.370756 | -461.359619 | -461.358675 | -461.407818 | 39.147 | CCC(O)C(O)CC=O | CCC(O)C(O)CC=O | true | CCCC(C)C(C)CC | 132.159 | 32.9856 | -0.2928 | 3 | 2 | |
39,005 | 2.91861 | 2.18313 | 1.51907 | 1.4333 | 82.36 | -0.2086 | -0.0064 | 0.2022 | 889.896 | 0.150673 | -364.743815 | -364.737427 | -364.736483 | -364.774104 | 27.113 | C1N2CC=C3CC=C1C23 | C1=C2CC=C3CN(C1)C23 | false | C1CC2CC3CCC1C23 | C1=C2CC=C3CN(C1)C23 | 119.167 | 36.144 | 0.9407 | 1 | 0 |
67,050 | 2.12762 | 1.98764 | 1.61422 | 1.9779 | 73.77 | -0.226 | 0.0644 | 0.2904 | 952.5572 | 0.159831 | -423.003015 | -422.995059 | -422.994115 | -423.034781 | 32.226 | OC12C3CC1(O)CCC23 | OC12CCC3C(C1)C32O | false | CC12CCC3C(C1)C32C | C1CC2C3CC1C23 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
123,421 | 4.97684 | 0.92704 | 0.84146 | 6.2668 | 76.45 | -0.246 | 0.0196 | 0.2656 | 1,367.8438 | 0.149891 | -398.127136 | -398.119178 | -398.118234 | -398.161372 | 29.16 | C(C1CC1)N1C=NN=C1 | c1nncn1CC1CC1 | false | C1CCC(CC2CC2)C1 | c1nncn1CC1CC1 | 123.159 | 32.746 | 0.6881 | 3 | 0 |
52,226 | 3.73893 | 0.70443 | 0.63512 | 5.031 | 76.61 | -0.2536 | -0.0264 | 0.2272 | 1,705.7138 | 0.146515 | -439.105088 | -439.095638 | -439.094694 | -439.141336 | 32.939 | O=CNCC1CC1C=O | O=CNCC1CC1C=O | true | CCCCC1CC1CC | C1CC1 | 127.143 | 31.7277 | -0.4326 | 2 | 1 |
28,507 | 3.15962 | 1.42772 | 0.98936 | 2.3979 | 73.24 | -0.2228 | -0.0338 | 0.189 | 1,127.1918 | 0.113502 | -454.022857 | -454.015019 | -454.014074 | -454.055241 | 29.695 | CC1=NC=C(O)N=C1O | Cc1ncc(O)nc1O | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 126.115 | 30.0986 | 0.19622 | 4 | 2 |
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