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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
99,724 | 1.69319 | 1.51038 | 1.01401 | 1.4651 | 77.1 | -0.2259 | -0.0387 | 0.1872 | 1,293.4086 | 0.166895 | -440.315383 | -440.304404 | -440.30346 | -440.352644 | 37.879 | CNC(C(C)=O)C(C)=O | CNC(C(C)=O)C(C)=O | true | CCC(C(C)C)C(C)C | 129.159 | 34.2097 | -0.2476 | 3 | 1 | |
60,587 | 2.84142 | 1.05636 | 0.82565 | 2.019 | 85.04 | -0.2403 | 0.0802 | 0.3205 | 1,448.5193 | 0.205521 | -388.256359 | -388.246785 | -388.24584 | -388.291323 | 35.541 | CC(C1CC1)C1COC1 | CC(C1CC1)C1COC1 | true | CC(C1CCC1)C1CC1 | C1CC1CC1COC1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
116,865 | 3.97184 | 0.57773 | 0.56513 | 2.4151 | 86.26 | -0.2501 | 0.0335 | 0.2837 | 2,089.6941 | 0.177802 | -424.185603 | -424.174046 | -424.173102 | -424.223803 | 40.237 | COCC#CC(C)(C)O | COCC#CC(C)(C)O | true | CCCCCC(C)(C)C | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
85,724 | 2.54222 | 1.39334 | 1.0276 | 5.0298 | 69.67 | -0.2991 | -0.0049 | 0.2942 | 1,123.4741 | 0.112796 | -416.818449 | -416.810058 | -416.809114 | -416.851866 | 30.384 | OC1CC(C#N)C1C#N | N#CC1CC(O)C1C#N | false | CCC1CC(C)C1CC | C1CCC1 | 122.127 | 28.8298 | 0.03056 | 3 | 1 |
93,287 | 2.07856 | 1.85398 | 1.26782 | 2.9923 | 79.95 | -0.2494 | 0.0293 | 0.2787 | 1,082.0854 | 0.172189 | -403.166249 | -403.15784 | -403.156896 | -403.199132 | 32.636 | CC1COC(=N)C11CC1 | CC1COC(=N)C12CC2 | false | CC1CCC(C)C12CC2 | N=C1OCCC12CC2 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
121,078 | 3.91536 | 0.82885 | 0.71466 | 4.0938 | 68.58 | -0.2639 | 0.0498 | 0.3137 | 1,530.541 | 0.148615 | -476.270041 | -476.261124 | -476.26018 | -476.304584 | 31.995 | OCCC1CNC(=O)O1 | O=C1NCC(CCO)O1 | false | CCCC1CCC(C)C1 | O=C1NCCO1 | 131.131 | 29.9745 | -0.5228 | 3 | 2 |
2,512 | 3.53516 | 2.15993 | 1.40852 | 2.8869 | 56.12 | -0.2834 | 0.0066 | 0.29 | 803.836 | 0.088524 | -323.343769 | -323.336261 | -323.335317 | -323.375443 | 26.128 | OCC(C#C)C#N | C#CC(C#N)CO | false | CCC(CC)CC | 95.101 | 25.0218 | -0.24832 | 2 | 1 | |
46,673 | 2.9054 | 1.82583 | 1.37479 | 2.4912 | 65.66 | -0.2493 | -0.0439 | 0.2055 | 913.7504 | 0.11233 | -457.662544 | -457.655871 | -457.654926 | -457.693615 | 26.443 | O=C1COC2C3CC12O3 | O=C1COC2C3CC12O3 | true | CC1CCC2C3CC12C3 | O=C1COC2C3CC12O3 | 126.111 | 26.968 | -0.5044 | 3 | 0 |
123,288 | 9.963 | 0.67613 | 0.63316 | 3.618 | 85.44 | -0.263 | -0.0802 | 0.1828 | 1,595.9549 | 0.065181 | -414.30921 | -414.301902 | -414.300957 | -414.341686 | 26.235 | C#CC#CC1=NON=C1 | C#CC#Cc1cnon1 | false | CCCCC1CCCC1 | c1cnon1 | 118.095 | 30.009 | 0.0543 | 3 | 0 |
15,213 | 2.34013 | 2.17763 | 1.44964 | 3.6331 | 68.96 | -0.2534 | -0.0004 | 0.253 | 904.2246 | 0.11639 | -362.620455 | -362.612147 | -362.611203 | -362.653173 | 29.647 | CC1C(C#C)N1C=O | C#CC1C(C)N1C=O | false | CCC1C(C)C1CC | C1CN1 | 109.128 | 29.986 | -0.1513 | 1 | 0 |
91,983 | 2.38406 | 1.67645 | 1.10206 | 2.2239 | 82.13 | -0.2074 | 0.0499 | 0.2572 | 1,125.7811 | 0.159315 | -381.99894 | -381.990462 | -381.989518 | -382.031802 | 32.743 | CN1CC2NC2C1C#C | C#CC1C2NC2CN1C | false | CCC1C(C)CC2CC21 | C1NCC2NC12 | 122.171 | 35.9627 | -0.726 | 2 | 1 |
41,430 | 3.71093 | 1.81597 | 1.4644 | 1.7649 | 77.55 | -0.2346 | 0.0944 | 0.329 | 917.9975 | 0.163332 | -385.855202 | -385.849128 | -385.848184 | -385.885251 | 26.448 | C1CC23COC4C2C1C34 | C1CC23COC4C2C1C43 | false | C1CC23CCC4C2C1C43 | C1CC23COC4C2C1C43 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
4,995 | 3.34374 | 2.319 | 1.38089 | 4.0594 | 67.76 | -0.2309 | -0.0522 | 0.1787 | 846.7098 | 0.107963 | -382.608647 | -382.60182 | -382.600876 | -382.639634 | 25.511 | CC1=CC=COC1=O | Cc1cccoc1=O | false | CC1CCCCC1C | O=c1cccco1 | 110.112 | 29.715 | 0.94822 | 2 | 0 |
19,302 | 6.1018 | 0.80504 | 0.8011 | 0.1708 | 82.53 | -0.2631 | 0.0955 | 0.3586 | 1,528.7728 | 0.200638 | -313.046695 | -313.03796 | -313.037015 | -313.080771 | 32.742 | C(CC1CC1)C1CC1 | C1CC1CCC1CC1 | false | C1CC1CCC1CC1 | C1CC1CCC1CC1 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
43,811 | 2.06953 | 1.70711 | 1.05004 | 5.0833 | 74.31 | -0.2677 | -0.0474 | 0.2202 | 1,121.7976 | 0.123149 | -400.752139 | -400.743932 | -400.742988 | -400.785608 | 30.41 | O=C1CC2(CC2)C1C#N | N#CC1C(=O)CC12CC2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)C1 | 121.139 | 30.394 | 0.87918 | 2 | 0 |
105,068 | 2.64032 | 1.12309 | 1.05709 | 2.0993 | 77.71 | -0.2561 | 0.0732 | 0.3293 | 1,277.1459 | 0.181237 | -424.186954 | -424.177493 | -424.176549 | -424.22181 | 35.735 | CC1CC1C1(CO)CO1 | CC1CC1C1(CO)CO1 | true | CCC1(C2CC2C)CC1 | C1CC1C1CO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
105,020 | 2.53012 | 1.35985 | 1.01735 | 6.1957 | 71.95 | -0.2774 | 0.0237 | 0.3011 | 1,176.1891 | 0.146421 | -439.07153 | -439.062172 | -439.061227 | -439.105864 | 34.541 | OCC1(CC1)C(O)C#N | N#CC(O)C1(CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 127.143 | 30.3726 | -0.35662 | 3 | 2 |
130,435 | 2.54703 | 1.57335 | 0.98459 | 4.2004 | 77.11 | -0.21 | -0.0488 | 0.1612 | 1,144.0107 | 0.127642 | -434.084643 | -434.076843 | -434.075899 | -434.117302 | 29.048 | [NH3+]CC1=N[N-]C=CC1=O | [NH3+]Cc1n[n-]ccc1=O | false | CCC1CCCCC1C | O=c1cc[n-]nc1 | 125.131 | 30.4191 | -1.8591 | 2 | 1 |
12,126 | 3.73026 | 1.70752 | 1.6749 | 1.0064 | 71.55 | -0.2049 | 0.0815 | 0.2864 | 884.9915 | 0.152633 | -347.731288 | -347.723728 | -347.722783 | -347.762368 | 30.446 | CC12CC1C1(O)CC21 | CC12CC1C1(O)CC21 | true | CC12CC1C1(C)CC21 | C1C2C1C1CC21 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
62,917 | 2.69055 | 1.73717 | 1.57271 | 1.964 | 77.34 | -0.2414 | 0.0164 | 0.2577 | 970.6147 | 0.172462 | -403.147348 | -403.139434 | -403.13849 | -403.179126 | 31.879 | CC1(C)C2CC1N=CO2 | CC1(C)C2CC1OC=N2 | false | CC1(C)C2CCCC1C2 | C1=NC2CC(C2)O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
110,608 | 2.98467 | 1.21343 | 1.08091 | 1.6165 | 85.66 | -0.2472 | 0.092 | 0.3392 | 1,253.3196 | 0.194495 | -367.162969 | -367.154019 | -367.153075 | -367.196527 | 34.704 | CCC1C2C3NC3(C)C12 | CCC1C2C3NC3(C)C12 | true | CCC1C2C3CC3(C)C12 | C1C2C1C1NC21 | 123.199 | 36.0897 | 1.0027 | 1 | 1 |
101,801 | 3.56782 | 0.74534 | 0.73463 | 2.363 | 73.04 | -0.255 | 0.0583 | 0.3133 | 1,651.48 | 0.168456 | -477.458176 | -477.447361 | -477.446417 | -477.496105 | 37.482 | COC(C)COC(N)=O | COC(C)COC(N)=O | true | CCC(C)CCC(C)C | 133.147 | 32.0064 | 0.1166 | 3 | 1 | |
72,706 | 2.56884 | 2.02951 | 1.5972 | 0.2599 | 87.51 | -0.2135 | 0.0142 | 0.2277 | 951.7108 | 0.183334 | -349.845681 | -349.838382 | -349.837437 | -349.876479 | 32.015 | CC12CCC11CC2C=C1 | CC12CCC13C=CC2C3 | false | CC12CCC13CCC2C3 | C1=CC23CCC2C1C3 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
79,254 | 2.45166 | 2.07819 | 1.57686 | 1.6566 | 72.58 | -0.2348 | 0.0825 | 0.3173 | 923.5859 | 0.160962 | -423.031846 | -423.024548 | -423.023604 | -423.062966 | 30.464 | CC12CC3C(O1)C3C2O | CC12CC3C(O1)C3C2O | true | CC1C2C3CC1(C)CC32 | C1C2CC3C1C3O2 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
59,657 | 2.26918 | 1.26337 | 1.02202 | 1.6514 | 88.73 | -0.2395 | 0.0701 | 0.3096 | 1,353.3927 | 0.226557 | -389.490765 | -389.479966 | -389.479022 | -389.526054 | 40.569 | CC(C)C1OCC1(C)C | CC(C)C1OCC1(C)C | true | CC(C)C1CCC1(C)C | C1COC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
96,816 | 2.77021 | 1.41465 | 0.94724 | 2.7662 | 78.69 | -0.2579 | -0.0455 | 0.2124 | 1,196.5678 | 0.123881 | -437.940237 | -437.931793 | -437.930849 | -437.974656 | 29.922 | CN=C1OC(=O)CC=C1 | CN=C1C=CCC(=O)O1 | false | CCC1CCCC(C)C1 | N=C1C=CCC(=O)O1 | 125.127 | 33.208 | 0.5178 | 3 | 0 |
79,070 | 2.1921 | 2.01802 | 1.71265 | 2.1986 | 75.22 | -0.2264 | -0.0053 | 0.2211 | 920.777 | 0.147739 | -401.900822 | -401.893268 | -401.892324 | -401.932161 | 30.912 | CC1N2C3C=CC1(O)C23 | CC1N2C3C=CC1(O)C32 | false | CC1C2C3CCC1(C)C32 | C1=CC2C3C1CN23 | 123.155 | 32.9668 | -0.2578 | 2 | 1 |
15,359 | 6.32627 | 0.92034 | 0.89127 | 1.6523 | 67.15 | -0.2641 | 0.0438 | 0.3079 | 1,281.1656 | 0.128057 | -383.67388 | -383.665181 | -383.664237 | -383.707947 | 30.882 | OCC1OC1CC#C | C#CCC1OC1CO | false | CCCC1CC1CC | C1CO1 | 112.128 | 29.1968 | -0.2306 | 2 | 1 |
41,902 | 2.14945 | 1.93911 | 1.70193 | 1.9091 | 76.45 | -0.2359 | 0.0659 | 0.3018 | 964.5691 | 0.186784 | -424.229701 | -424.222257 | -424.221313 | -424.261663 | 29.927 | C1CC2COCC1CO2 | C1CC2COCC1CO2 | true | C1CC2CCC(C1)CC2 | C1CC2COCC1CO2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
33,506 | 2.66989 | 1.18841 | 0.92176 | 2.6847 | 80.24 | -0.2672 | 0.0173 | 0.2845 | 1,303.4986 | 0.159741 | -382.044478 | -382.035604 | -382.03466 | -382.078696 | 32.918 | N#CC1(CC2CC2)CN1 | N#CC1(CC2CC2)CN1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CN1 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
100,636 | 2.51944 | 1.09891 | 0.94939 | 4.0355 | 75.18 | -0.2772 | 0.0178 | 0.295 | 1,316.6137 | 0.167588 | -440.29299 | -440.282097 | -440.281153 | -440.328649 | 39.343 | CC(CO)C(C)(O)C#N | CC(CO)C(C)(O)C#N | true | CCC(C)C(C)(C)CC | 129.159 | 32.4866 | -0.11062 | 3 | 2 | |
113,662 | 3.50813 | 0.8601 | 0.7874 | 1.4351 | 81.32 | -0.2652 | 0.0141 | 0.2793 | 1,565.895 | 0.181183 | -424.257835 | -424.247662 | -424.246718 | -424.293748 | 36.088 | CCC1CC1C(=O)OC | CCC1CC1C(=O)OC | true | CCC(C)C1CC1CC | C1CC1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
128,753 | 7.32593 | 0.77269 | 0.70211 | 5.5832 | 72.31 | -0.2542 | -0.0537 | 0.2006 | 1,519.4264 | 0.100811 | -470.00023 | -469.991862 | -469.990917 | -470.036633 | 27.403 | COC=NC1=NC=NO1 | COC=Nc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 127.103 | 29.459 | 0.3758 | 5 | 0 |
18,419 | 3.57514 | 1.86666 | 1.57538 | 1.9265 | 64.61 | -0.2484 | -0.0324 | 0.216 | 815.6393 | 0.09423 | -361.390312 | -361.383497 | -361.382553 | -361.421354 | 25.799 | O=C1CN2C(C#C)C12 | C#CC1C2C(=O)CN12 | false | CCC1C2CC(C)C12 | O=C1CN2CC12 | 107.112 | 28.122 | -0.7449 | 2 | 0 |
121,344 | 2.6719 | 1.2831 | 0.99416 | 4.138 | 68.42 | -0.2394 | 0.0579 | 0.2973 | 1,209.0894 | 0.148759 | -476.265273 | -476.25633 | -476.255386 | -476.300185 | 31.452 | OCCN1CCOC1=O | O=C1OCCN1CCO | false | CCCC1CCCC1C | O=C1NCCO1 | 131.131 | 30.0068 | -0.5691 | 3 | 1 |
87,192 | 3.55135 | 0.96375 | 0.88509 | 6.1455 | 75.92 | -0.2484 | 0.0243 | 0.2727 | 1,377.9767 | 0.170024 | -440.31242 | -440.302861 | -440.301917 | -440.346932 | 35.341 | CC1[NH2+]C1(C)CC([O-])=O | CC1[NH2+]C1(C)CC(=O)[O-] | false | CC(C)CC1(C)CC1C | C1C[NH2+]1 | 129.159 | 29.4164 | -2.1494 | 2 | 1 |
58,080 | 1.86966 | 1.46002 | 1.28779 | 1.8147 | 76.22 | -0.2656 | 0.0048 | 0.2703 | 1,129.0673 | 0.130249 | -421.742902 | -421.732414 | -421.73147 | -421.777634 | 38.808 | CC(O)C(O)(C#C)C#C | C#CC(O)(C#C)C(C)O | false | CCC(C)(CC)C(C)C | 124.139 | 34.2966 | -0.6353 | 2 | 2 | |
1,504 | 5.05847 | 1.42126 | 1.1325 | 1.1132 | 58.44 | -0.2506 | -0.0939 | 0.1567 | 1,011.9019 | 0.122047 | -345.681183 | -345.672963 | -345.672018 | -345.714683 | 27.451 | CCCC(=O)C=O | CCCC(=O)C=O | true | CCCC(C)CC | 100.117 | 25.979 | 0.5545 | 2 | 0 | |
123,067 | 3.45531 | 0.53113 | 0.49252 | 2.9667 | 91.25 | -0.2407 | 0.0331 | 0.2738 | 2,371.2553 | 0.215096 | -405.553509 | -405.542115 | -405.541171 | -405.591763 | 39.799 | CCCCOC=NCC | CCCCOC=NCC | true | CCCCCCCCC | 129.203 | 39.893 | 1.8513 | 2 | 0 | |
17,438 | 2.69659 | 2.64897 | 1.90335 | 2.2913 | 66.94 | -0.2328 | 0.0658 | 0.2985 | 781.5959 | 0.142266 | -363.795869 | -363.788836 | -363.787891 | -363.826568 | 28.054 | CC1N2C3CC1(O)C23 | CC1N2C3CC1(O)C32 | false | CC1C2C3CC1(C)C32 | C1C2CN3C1C23 | 111.144 | 28.4438 | -0.4239 | 2 | 1 |
40,630 | 4.10592 | 1.17793 | 1.15862 | 1.756 | 74.58 | -0.2371 | 0.0872 | 0.3244 | 1,125.0731 | 0.160848 | -422.970215 | -422.962909 | -422.961965 | -423.00246 | 28.858 | C1OC1C1C2CC1OC2 | C1OC2CC1C2C1CO1 | false | C1CC1C1C2CCC1C2 | C1OC2CC1C2C1CO1 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
131,448 | 3.61972 | 1.83284 | 1.21674 | 2.6283 | 57.18 | -0.2715 | -0.0293 | 0.2422 | 886.8592 | 0.068717 | -484.840334 | -484.834369 | -484.833425 | -484.870754 | 22.637 | OC1=NOC2=NC=NN12 | Oc1noc2ncnn12 | false | CC1CCC2CCCC12 | c1nc2oncn2n1 | 126.075 | 24.7128 | -0.5771 | 6 | 1 |
35,774 | 3.67776 | 1.19119 | 0.99357 | 1.6959 | 81.44 | -0.2433 | 0.0394 | 0.2828 | 1,213.0094 | 0.15956 | -385.842227 | -385.834099 | -385.833155 | -385.874809 | 32.098 | C#CC1CCC2CC2O1 | C#CC1CCC2CC2O1 | true | CCC1CCC2CC2C1 | C1COC2CC2C1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
23,374 | 2.84013 | 1.00864 | 0.8172 | 0.5898 | 85.84 | -0.2387 | 0.0176 | 0.2562 | 1,468.2911 | 0.191702 | -404.303295 | -404.292807 | -404.291863 | -404.339236 | 38.557 | CC(C1CC1)C(C)=NO | CC(=NO)C(C)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
6,663 | 7.75828 | 0.82085 | 0.74939 | 2.6475 | 63.93 | -0.268 | 0.0485 | 0.3164 | 1,420.943 | 0.116958 | -399.811071 | -399.802058 | -399.801114 | -399.845901 | 31.185 | NC(=O)OCCC#C | C#CCCOC(N)=O | false | CCCCCC(C)C | 113.116 | 28.9854 | 0.105 | 2 | 1 | |
80,781 | 2.02217 | 1.85058 | 1.16398 | 2.8975 | 74.26 | -0.2524 | -0.0218 | 0.2306 | 1,062.0992 | 0.109523 | -420.533454 | -420.525164 | -420.52422 | -420.566202 | 31.107 | CC1C2OC1(C#C)C2=O | C#CC12OC(C1=O)C2C | false | CCC12CC(C1C)C2C | O=C1C2CC1O2 | 122.123 | 30.608 | -0.024 | 2 | 0 |
82,232 | 2.47021 | 2.00517 | 1.49627 | 2.2253 | 72.87 | -0.2571 | 0.0775 | 0.3346 | 937.3717 | 0.162095 | -423.000666 | -422.993704 | -422.99276 | -423.031625 | 29.205 | OC1C2OC2C2CC1C2 | OC1C2CC(C2)C2OC12 | false | CC1C2CC(C2)C2CC12 | C1C2CC1C1OC1C2 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
40,374 | 3.60353 | 1.28339 | 1.16298 | 3.4706 | 75.33 | -0.2121 | 0.0565 | 0.2686 | 1,104.5439 | 0.14718 | -401.823459 | -401.815943 | -401.814999 | -401.855801 | 29.939 | C1CC1C12NC1C1OC21 | C1CC1C12NC1C1OC12 | false | C1CC1C12CC1C1CC12 | C1CC1C12NC1C1OC12 | 123.155 | 31.0397 | -0.112 | 2 | 1 |
99,977 | 2.6499 | 1.1313 | 0.97362 | 2.0788 | 74.91 | -0.2511 | 0.0151 | 0.2661 | 1,272.4856 | 0.170231 | -436.461795 | -436.451346 | -436.450402 | -436.496657 | 38.861 | CC(N)(CO)C(N)C#N | CC(N)(CO)C(N)C#N | true | CCC(C)C(C)(C)CC | 129.163 | 33.2666 | -1.45302 | 4 | 3 | |
115,241 | 4.15028 | 0.97367 | 0.82322 | 6.5464 | 68.79 | -0.2491 | 0.0553 | 0.3044 | 1,348.9525 | 0.149072 | -476.263656 | -476.254827 | -476.253882 | -476.297771 | 31.878 | OCC1CNC(=O)OC1 | O=C1NCC(CO)CO1 | false | CCC1CCC(C)CC1 | O=C1NCCCO1 | 131.131 | 29.9265 | -0.6653 | 3 | 2 |
82,832 | 2.32624 | 1.7595 | 1.53555 | 0.7131 | 74.58 | -0.2324 | 0.0647 | 0.2971 | 985.5365 | 0.159394 | -422.977027 | -422.969237 | -422.968292 | -423.008808 | 31.156 | CC12C3CC1C(O)C2O3 | CC12C3CC1C(O)C2O3 | true | CC1C2CC3CC1C32C | C1C2CC3OC1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
87,133 | 2.05915 | 1.57675 | 1.35535 | 2.6553 | 77.69 | -0.2291 | 0.0855 | 0.3146 | 1,109.9783 | 0.179913 | -424.19469 | -424.185017 | -424.184073 | -424.228616 | 37.18 | CC1(CO1)C1(C)CC1O | CC1(C2(C)CC2O)CO1 | false | CC1CC1(C)C1(C)CC1 | C1CC1C1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
89,899 | 3.58209 | 1.25658 | 1.15272 | 1.3674 | 75.04 | -0.23 | 0.069 | 0.2989 | 1,120.6993 | 0.15866 | -422.966745 | -422.958838 | -422.957893 | -422.999086 | 31.58 | OC1CC2(C1)OC1CC21 | OC1CC2(C1)OC1CC12 | false | CC1CC2(C1)CC1CC12 | C1CC2(C1)OC1CC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
102,267 | 2.17927 | 1.16047 | 0.79112 | 6.608 | 74.72 | -0.242 | 0.026 | 0.2681 | 1,397.6084 | 0.146831 | -439.084422 | -439.074841 | -439.073897 | -439.119454 | 34.794 | [NH3+]CC(CC([O-])=O)C#C | C#CC(C[NH3+])CC(=O)[O-] | false | CCC(CC)CC(C)C | 127.143 | 29.7021 | -2.3823 | 2 | 1 | |
10,864 | 3.49699 | 1.67924 | 1.44979 | 1.5127 | 70.96 | -0.2539 | 0.0841 | 0.338 | 971.5919 | 0.177641 | -386.157495 | -386.149411 | -386.148467 | -386.189515 | 30.971 | CC1COC(C)OC1 | CC1COC(C)OC1 | true | CC1CCC(C)CC1 | C1COCOC1 | 116.16 | 30.53 | 1.0153 | 2 | 0 |
672 | 6.57145 | 4.78438 | 3.30569 | 1.8478 | 49.74 | -0.2454 | 0.0022 | 0.2477 | 431.9465 | 0.097836 | -269.215705 | -269.211119 | -269.210174 | -269.243333 | 17.799 | C1C=CC2OC12 | C1=CC2OC2C1 | false | C1CC2CC2C1 | C1=CC2OC2C1 | 82.102 | 22.418 | 0.7137 | 1 | 0 |
90,480 | 2.75894 | 1.36594 | 1.20157 | 1.3278 | 81.71 | -0.2269 | 0.0748 | 0.3017 | 1,146.5457 | 0.184 | -383.186263 | -383.177784 | -383.17684 | -383.219534 | 32.816 | CC1CC2C(C3CN3)N12 | CC1CC2C(C3CN3)N12 | true | CC1CC2C1C2C1CC1 | C1NC1C1C2CCN21 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
95,692 | 3.01295 | 1.26043 | 0.96912 | 3.8309 | 77.81 | -0.2575 | 0.0206 | 0.2781 | 1,249.6965 | 0.171936 | -440.296691 | -440.288105 | -440.287161 | -440.329884 | 32.9 | CC1CCOC(=N)CO1 | CC1CCOC(=N)CO1 | true | CC1CCCC(C)CC1 | N=C1COCCCO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
5,984 | 4.17068 | 0.9938 | 0.96779 | 2.1145 | 67 | -0.254 | 0.0504 | 0.3044 | 1,274.016 | 0.174493 | -423.268277 | -423.258232 | -423.257287 | -423.302924 | 36.598 | CC(O)(CO)CCO | CC(O)(CO)CCO | true | CCCC(C)(C)CC | 120.148 | 29.4124 | -0.8879 | 3 | 3 | |
47,805 | 2.28449 | 1.93409 | 1.2126 | 2.3112 | 72.51 | -0.2467 | 0.0025 | 0.2491 | 1,027.2944 | 0.149777 | -439.088626 | -439.081121 | -439.080177 | -439.120574 | 29.233 | O=C1CCOCC2CN12 | O=C1CCOCC2CN12 | true | CC1CCCCC2CC12 | O=C1CCOCC2CN12 | 127.143 | 30.937 | -0.3825 | 2 | 0 |
9,427 | 5.8729 | 0.75509 | 0.7061 | 2.1726 | 76.27 | -0.2495 | 0.0763 | 0.3259 | 1,654.8676 | 0.197417 | -387.334319 | -387.323633 | -387.322689 | -387.370634 | 36.907 | CCOCC(C)CO | CCOCC(C)CO | true | CCCCC(C)CC | 118.176 | 32.7428 | 0.6513 | 2 | 1 | |
75,175 | 3.25125 | 1.07188 | 0.8599 | 2.8375 | 73.77 | -0.2593 | 0.0146 | 0.274 | 1,320.3727 | 0.13621 | -418.051429 | -418.042689 | -418.041745 | -418.085927 | 30.928 | CC1=NCC(CC#N)O1 | CC1=NCC(CC#N)O1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
111,316 | 2.07123 | 1.57226 | 1.219 | 1.0139 | 85.62 | -0.2386 | 0.0802 | 0.3188 | 1,187.8884 | 0.20404 | -388.258404 | -388.248597 | -388.247653 | -388.292466 | 37.434 | COC1C2CC2C1(C)C | COC1C2CC2C1(C)C | true | CCC1C2CC2C1(C)C | C1CC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
16,222 | 3.20011 | 2.41171 | 1.57347 | 2.9075 | 58 | -0.2602 | 0.0007 | 0.2609 | 790.2252 | 0.107595 | -419.697978 | -419.691287 | -419.690343 | -419.729036 | 24.738 | O=C1OCOC11CC1 | O=C1OCOC12CC2 | false | CC1CCCC12CC2 | O=C1OCOC12CC2 | 114.1 | 24.009 | 0.0499 | 3 | 0 |
120,610 | 4.01596 | 0.72692 | 0.70229 | 3.1644 | 85.34 | -0.2366 | -0.0204 | 0.2162 | 1,720.3955 | 0.191083 | -404.339356 | -404.328721 | -404.327776 | -404.375673 | 37.888 | CCCN1CC1(C)C=O | CCCN1CC1(C)C=O | true | CCCC1CC1(C)CC | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
11,672 | 3.33655 | 1.71973 | 1.42463 | 1.6896 | 75.32 | -0.2312 | 0.0925 | 0.3237 | 985.5027 | 0.175974 | -348.95113 | -348.942874 | -348.94193 | -348.983568 | 31.601 | CCC12CC(O1)C2C | CCC12CC(O1)C2C | true | CCC12CC(C1)C2C | C1C2CC1O2 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
1,763 | 4.87968 | 1.89158 | 1.73055 | 1.0721 | 64.37 | -0.2389 | 0.0363 | 0.2753 | 783.4888 | 0.122415 | -308.468407 | -308.460624 | -308.45968 | -308.499657 | 29.013 | CC1CC1(O)C#C | C#CC1(O)CC1C | false | CCC1(C)CC1C | C1CC1 | 96.129 | 27.5638 | 0.3905 | 1 | 1 |
65,823 | 2.59899 | 1.3163 | 1.23758 | 3.87 | 74.06 | -0.2781 | 0.0084 | 0.2865 | 1,106.7316 | 0.136127 | -418.050016 | -418.041589 | -418.040644 | -418.083125 | 31.566 | CC1(CCC(=N)O1)C#N | CC1(C#N)CCC(=N)O1 | false | CCC1(C)CCC(C)C1 | N=C1CCCO1 | 124.143 | 32.0637 | 1.05635 | 3 | 1 |
48,679 | 3.54436 | 1.19386 | 1.08218 | 0.8219 | 67.06 | -0.258 | -0.062 | 0.196 | 1,106.372 | 0.111469 | -457.78106 | -457.773356 | -457.772412 | -457.813669 | 28.448 | O=CC12CCC(=O)C1O2 | O=CC12CCC(=O)C1O2 | true | CCC12CCC(C)C1C2 | O=C1CCC2OC12 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
86,726 | 2.57727 | 1.33516 | 1.1133 | 3.2908 | 79.1 | -0.2284 | -0.0263 | 0.2021 | 1,181.7816 | 0.156792 | -423.047468 | -423.038128 | -423.037184 | -423.081861 | 33.782 | CC1OC(C=O)C=C1C | CC1=CC(C=O)OC1C | false | CCC1CC(C)C(C)C1 | C1=CCOC1 | 126.155 | 34.156 | 0.9189 | 2 | 0 |
77,094 | 3.16023 | 1.11253 | 0.92397 | 4.3048 | 81.02 | -0.2564 | 0.0286 | 0.285 | 1,284.6681 | 0.1597 | -382.05363 | -382.044893 | -382.043949 | -382.087188 | 32.92 | CC1C(CC11CN1)C#N | CC1C(C#N)CC12CN2 | false | CCC1CC2(CC2)C1C | C1CC2(C1)CN2 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
44,654 | 2.59823 | 1.83459 | 1.23038 | 5.7609 | 68.09 | -0.2526 | -0.0685 | 0.1841 | 960.8464 | 0.102476 | -436.732117 | -436.72521 | -436.724266 | -436.763709 | 26.383 | O=C1NC2C=CC(=O)C12 | O=C1C=CC2NC(=O)C12 | false | CC1CCC2CC(C)C12 | O=C1C=CC2NC(=O)C12 | 123.111 | 29.5677 | -0.7601 | 2 | 1 |
63,554 | 2.54284 | 1.44696 | 1.12737 | 3.5014 | 80.97 | -0.2433 | 0.0335 | 0.2768 | 1,159.5785 | 0.169807 | -403.167742 | -403.158306 | -403.157362 | -403.20167 | 35.215 | CC1(C)CC11CNC1=O | CC1(C)CC12CNC2=O | false | CC1CCC12CC2(C)C | O=C1NCC12CC2 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
93,955 | 4.08253 | 1.06245 | 0.99871 | 1.0917 | 78.34 | -0.2477 | 0.0872 | 0.3349 | 1,293.0496 | 0.182695 | -424.219423 | -424.210482 | -424.209538 | -424.25406 | 33.192 | CC1COC(O1)C1CC1 | CC1COC(C2CC2)O1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CC2)O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
113,886 | 3.8218 | 0.69962 | 0.68307 | 2.7782 | 87.37 | -0.2352 | -0.007 | 0.2283 | 1,785.2361 | 0.203318 | -388.305921 | -388.295133 | -388.294189 | -388.343561 | 38.42 | CCC1CC1CC(C)=O | CCC1CC1CC(C)=O | true | CCC1CC1CC(C)C | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
90,121 | 3.11852 | 1.55687 | 1.41703 | 1.1163 | 75.93 | -0.2372 | 0.0422 | 0.2794 | 998.7907 | 0.159914 | -422.900408 | -422.893101 | -422.892157 | -422.931769 | 30.021 | CC1OC23CC(OC2)C13 | CC1OC23COC(C2)C13 | false | CC1CC23CCC(C2)C13 | C1OC23COC(C2)C13 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
72,975 | 2.72172 | 1.5033 | 1.21148 | 2.545 | 76.08 | -0.2281 | 0.0237 | 0.2518 | 1,065.6619 | 0.132639 | -421.742851 | -421.73392 | -421.732976 | -421.775802 | 34.082 | CC12OCC1C2(O)C#C | C#CC1(O)C2COC21C | false | CCC1(C)C2CCC21C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
124,236 | 2.57133 | 1.54314 | 0.97601 | 1.7733 | 78.06 | -0.2472 | -0.0517 | 0.1955 | 1,175.2783 | 0.13602 | -418.060568 | -418.051639 | -418.050695 | -418.094735 | 31.787 | CC(=O)C1=C(C)C=NN1 | CC(=O)c1[nH]ncc1C | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 124.143 | 33.3292 | 0.92072 | 2 | 1 |
54,696 | 3.45489 | 1.42103 | 1.22113 | 3.7117 | 74.8 | -0.2281 | -0.0165 | 0.2116 | 1,058.3804 | 0.147184 | -401.881744 | -401.873829 | -401.872885 | -401.915103 | 29.955 | CC(=O)C1C2C3CN1C23 | CC(=O)C1C2C3CN1C32 | false | CC(C)C1C2CC3C2C31 | C1C2C3CN1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
127,157 | 4.32325 | 0.89937 | 0.88667 | 3.9347 | 74.21 | -0.2325 | -0.0417 | 0.1909 | 1,374.521 | 0.147208 | -435.210845 | -435.20214 | -435.201196 | -435.245065 | 31.297 | CN(C)CC1=NON=C1 | CN(C)Cc1cnon1 | false | CC(C)CC1CCCC1 | c1cnon1 | 127.147 | 31.689 | 0.1312 | 4 | 0 |
72,198 | 3.32023 | 1.79443 | 1.56575 | 1.8653 | 76.98 | -0.2336 | 0.0748 | 0.3084 | 921.1095 | 0.161423 | -385.852386 | -385.845786 | -385.844842 | -385.882853 | 28.283 | CC12CC3OC4C1C2C34 | CC12CC3OC4C3C1C42 | false | CC12CC3CC4C3C1C42 | C1C2OC3C2C2C1C32 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
111,592 | 3.82057 | 1.1944 | 1.14646 | 1.7867 | 80.93 | -0.2363 | 0.0834 | 0.3197 | 1,176.6267 | 0.184638 | -387.050551 | -387.042996 | -387.042052 | -387.082735 | 30.61 | CCC1C2CC3OC2C13 | CCC1C2CC3OC2C31 | false | CCC1C2CC3CC2C31 | C1C2CC3C1OC23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
35,595 | 3.98067 | 1.05475 | 0.90893 | 4.8864 | 71.73 | -0.2837 | -0.0615 | 0.2222 | 1,216.8502 | 0.08882 | -415.585472 | -415.577538 | -415.576594 | -415.61889 | 28.227 | C#CC1CN=C(O1)C#N | C#CC1CN=C(C#N)O1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 120.111 | 31.621 | -0.05952 | 3 | 0 |
86,650 | 2.9409 | 1.30921 | 1.03144 | 6.8595 | 70.98 | -0.2487 | -0.0096 | 0.2391 | 1,166.154 | 0.136891 | -455.218298 | -455.209763 | -455.208819 | -455.25189 | 30.917 | CC1CN(C=O)C(=O)N1 | CC1CN(C=O)C(=O)N1 | true | CCC1CC(C)CC1C | O=C1NCCN1 | 128.131 | 30.7637 | -0.4435 | 2 | 1 |
44,439 | 3.25882 | 1.91489 | 1.68056 | 3.4664 | 61.36 | -0.2495 | 0.0114 | 0.2608 | 816.6095 | 0.103491 | -473.800466 | -473.794582 | -473.793638 | -473.830655 | 24.029 | N=C1OC2C3OC1OC23 | N=C1OC2C3OC1OC23 | true | CC1CC2C3CC1CC23 | N=C1OC2C3OC1OC23 | 127.099 | 26.1337 | -0.51383 | 4 | 1 |
63,983 | 2.84515 | 1.43266 | 1.26595 | 1.5509 | 84.51 | -0.2383 | 0.0802 | 0.3185 | 1,141.0745 | 0.206647 | -388.308539 | -388.299852 | -388.298908 | -388.341182 | 34.918 | CC1(C)OC2CCCC12 | CC1(C)OC2CCCC21 | false | CC1(C)CC2CCCC21 | C1CC2COC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
27,175 | 2.93985 | 1.4117 | 1.00807 | 1.239 | 75.87 | -0.1929 | 0.0338 | 0.2267 | 1,147.3724 | 0.137969 | -418.005906 | -417.997769 | -417.996825 | -418.038822 | 31.031 | OC1=C(NC=C1)C1CN1 | Oc1cc[nH]c1C1CN1 | false | CC1CCCC1C1CC1 | c1c[nH]c(C2CN2)c1 | 124.143 | 33.2012 | 0.3646 | 2 | 3 |
4,791 | 6.81795 | 1.32485 | 1.12231 | 2.5641 | 60.82 | -0.1876 | 0.0388 | 0.2264 | 1,009.103 | 0.108005 | -415.887704 | -415.880084 | -415.87914 | -415.919682 | 27.502 | CNC1=NC(O)=CO1 | CNc1nc(O)co1 | false | CCC1CCC(C)C1 | c1cocn1 | 114.104 | 27.7145 | 0.4219 | 4 | 2 |
131,302 | 4.73465 | 0.89987 | 0.79798 | 2.6639 | 64.6 | -0.2426 | -0.0448 | 0.1978 | 1,343.3303 | 0.101101 | -470.032607 | -470.024513 | -470.023568 | -470.067584 | 28.038 | OC1=NN(CC=O)C=N1 | O=CCn1cnc(O)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 127.103 | 27.7508 | -0.8174 | 5 | 1 |
107,815 | 3.56338 | 1.51106 | 1.33039 | 1.7529 | 70.67 | -0.2525 | -0.0149 | 0.2376 | 975.3684 | 0.137739 | -417.958137 | -417.951097 | -417.950153 | -417.989528 | 28.237 | OCC12CC3C1N3C=N2 | OCC12CC3C1N3C=N2 | true | CCC12CCC3C(C1)C32 | C1=NC2CC3C2N13 | 124.143 | 32.3408 | -0.7841 | 3 | 1 |
53,830 | 3.96697 | 0.90838 | 0.78857 | 1.2632 | 71.69 | -0.2513 | -0.0695 | 0.1817 | 1,460.559 | 0.13264 | -458.989351 | -458.979791 | -458.978847 | -459.026023 | 32.967 | CC(=O)C(=O)OC1CC1 | CC(=O)C(=O)OC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
49,538 | 2.87262 | 1.22745 | 0.95078 | 4.6633 | 71.48 | -0.251 | -0.0404 | 0.2106 | 1,181.7091 | 0.113008 | -416.747141 | -416.739514 | -416.73857 | -416.779937 | 27.969 | O=CC1C2NC1C2C#N | N#CC1C2NC1C2C=O | false | CCC1C2CC1C2CC | C1C2CC1N2 | 122.127 | 29.3687 | -0.70472 | 3 | 1 |
59,315 | 3.04638 | 1.08447 | 0.88488 | 1.9803 | 72.42 | -0.2354 | -0.0312 | 0.2042 | 1,320.4924 | 0.156172 | -460.157548 | -460.147654 | -460.14671 | -460.192627 | 36.049 | CC(O)C1CC(=O)C1O | CC(O)C1CC(=O)C1O | true | CC(C)C1CC(C)C1C | O=C1CCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
129,198 | 3.46256 | 1.35492 | 0.97385 | 2.0511 | 84.83 | -0.2413 | -0.0727 | 0.1686 | 1,135.7384 | 0.115909 | -412.976423 | -412.969068 | -412.968124 | -413.008697 | 28.02 | N=C1NN=CC(=N)C=C1 | N=c1ccc(=N)[nH]nc1 | false | CC1CCCC(C)CC1 | N=c1ccc(=N)[nH]nc1 | 122.131 | 30.2971 | -0.63136 | 3 | 3 |
91,119 | 2.72293 | 1.79808 | 1.46224 | 0.7699 | 76.33 | -0.2196 | 0.0664 | 0.286 | 968.0212 | 0.174679 | -403.137396 | -403.130211 | -403.129267 | -403.168793 | 29.693 | OC1CN2C3CCC1C23 | OC1CN2C3CCC1C32 | false | CC1CC2C3CCC1C32 | C1CC2C3C1CCN23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
30,040 | 3.37665 | 1.63396 | 1.15919 | 3.3345 | 73.49 | -0.2302 | -0.0331 | 0.1971 | 994.2046 | 0.115753 | -416.83648 | -416.829652 | -416.828708 | -416.867746 | 26.622 | OC1C=CN2C=NC=C12 | OC1C=Cn2cncc21 | false | CC1CCC2CCCC12 | C1=Cn2cncc2C1 | 122.127 | 32.5168 | 0.4008 | 3 | 1 |
67,735 | 3.03387 | 1.91427 | 1.35305 | 3.1719 | 64.5 | -0.2265 | -0.0156 | 0.2109 | 901.9321 | 0.110322 | -457.664833 | -457.657435 | -457.656491 | -457.69602 | 29.88 | OC12C=CC3(O)C1OC23 | OC12C=CC3(O)C1OC23 | true | CC12CCC3(C)C1CC23 | C1=CC2C3OC2C13 | 126.111 | 27.7006 | -1.2006 | 3 | 2 |
57,591 | 2.09214 | 1.58144 | 1.23598 | 2.8461 | 77.67 | -0.2487 | -0.0214 | 0.2274 | 1,138.7678 | 0.178322 | -424.222615 | -424.212278 | -424.211334 | -424.257599 | 38.145 | CC(C)(C=O)C1(C)CO1 | CC(C)(C=O)C1(C)CO1 | true | CCC(C)(C)C1(C)CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
126,162 | 3.71113 | 0.99572 | 0.95395 | 0.7613 | 81.4 | -0.2539 | 0.0043 | 0.2581 | 1,348.9691 | 0.17226 | -399.34778 | -399.338721 | -399.337777 | -399.382647 | 32.8 | CCC(C)N1N=CC=N1 | CCC(C)n1nccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 125.175 | 35.024 | 1.2491 | 3 | 0 |
118,891 | 3.3523 | 1.06375 | 0.97413 | 1.447 | 71.78 | -0.2529 | 0.0691 | 0.3219 | 1,284.5942 | 0.157157 | -460.104254 | -460.095233 | -460.094289 | -460.138251 | 33.545 | COCC1(O)CC2OC12 | COCC1(O)CC2OC21 | false | CCCC1(C)CC2CC21 | C1CC2OC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
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