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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
109,146 | 3.51683 | 0.91743 | 0.87544 | 1.4775 | 87.87 | -0.2234 | 0.0367 | 0.26 | 1,469.325 | 0.204513 | -388.309558 | -388.299543 | -388.298598 | -388.344243 | 38.025 | CC1(C)CC=C(CO)C1 | CC1(C)CC=C(CO)C1 | true | CCC1CCC(C)(C)C1 | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
94,644 | 3.58522 | 0.80363 | 0.71097 | 3.0355 | 78.07 | -0.2477 | 0.0525 | 0.3003 | 1,587.3293 | 0.156813 | -422.967009 | -422.95719 | -422.956246 | -423.002743 | 35.095 | OC1COC1CCC#C | C#CCCC1OCC1O | false | CCCCC1CCC1C | C1COC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
118,934 | 2.40319 | 1.33993 | 1.11963 | 2.9972 | 71.28 | -0.2622 | 0.0071 | 0.2693 | 1,174.7224 | 0.157629 | -460.177297 | -460.167719 | -460.166775 | -460.212042 | 33.943 | COCC1(C)COC1=O | COCC1(C)COC1=O | true | CCCC1(C)CCC1C | O=C1CCO1 | 130.143 | 30.942 | 0.1959 | 3 | 0 |
63,122 | 2.26009 | 1.68472 | 1.20141 | 3.3051 | 74.64 | -0.2393 | 0.0131 | 0.2524 | 1,060.953 | 0.135361 | -417.970965 | -417.962305 | -417.961361 | -418.003833 | 32.819 | CC1(O)C2NCC12C#N | CC1(O)C2NCC21C#N | false | CCC12CCC1C2(C)C | C1NC2CC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
65,784 | 3.12401 | 0.99765 | 0.9512 | 3.5905 | 78.31 | -0.2389 | -0.015 | 0.2239 | 1,342.6862 | 0.181396 | -424.252316 | -424.242773 | -424.241828 | -424.287802 | 35.191 | OC1(CC=O)CCCC1 | O=CCC1(O)CCCC1 | false | CCCC1(C)CCCC1 | C1CCCC1 | 128.171 | 34.0988 | 0.8805 | 2 | 1 |
111,442 | 2.76036 | 1.4419 | 1.1447 | 1.7357 | 80.01 | -0.2467 | 0.0724 | 0.3191 | 1,133.6598 | 0.18476 | -387.06207 | -387.054089 | -387.053145 | -387.094501 | 32.346 | OCC1C2CC2C2CC12 | OCC1C2CC2C2CC12 | true | CCC1C2CC2C2CC12 | C1C2CC2C2CC12 | 124.183 | 33.7698 | 0.8807 | 1 | 1 |
92,870 | 2.28271 | 1.51976 | 1.115 | 3.5669 | 84.78 | -0.2324 | -0.0464 | 0.186 | 1,180.7136 | 0.182985 | -387.138694 | -387.129714 | -387.12877 | -387.172032 | 34.508 | CC1CC=CC(=O)C1C | CC1CC=CC(=O)C1C | true | CC1CCCC(C)C1C | O=C1C=CCCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
125,137 | 3.42747 | 1.14474 | 0.8628 | 1.2886 | 65.28 | -0.2618 | -0.0591 | 0.2027 | 1,230.063 | 0.086096 | -489.878176 | -489.869527 | -489.868583 | -489.913411 | 28.683 | CC1=C(OC=O)ON=N1 | Cc1nnoc1OC=O | false | CCCC1CCCC1C | c1conn1 | 128.087 | 25.727 | -0.08678 | 5 | 0 |
28,465 | 3.18148 | 1.4209 | 0.98867 | 1.3233 | 76.59 | -0.2146 | -0.0106 | 0.204 | 1,149.0511 | 0.126439 | -434.158282 | -434.150159 | -434.149215 | -434.190738 | 30.962 | CC1=CN=C(N)N=C1O | Cc1cnc(N)nc1O | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 125.131 | 32.8462 | 0.07282 | 4 | 2 |
55,347 | 1.96341 | 1.81397 | 1.07823 | 3.9533 | 65.33 | -0.2442 | -0.0552 | 0.1891 | 1,094.9158 | 0.123024 | -475.030381 | -475.021604 | -475.02066 | -475.065254 | 30.93 | NC(=O)C1OCC1C=O | NC(=O)C1OCC1C=O | true | CCC1CCC1C(C)C | C1COC1 | 129.115 | 28.4884 | -1.3144 | 3 | 1 |
97,711 | 4.9785 | 0.70723 | 0.68893 | 2.0011 | 88.21 | -0.2324 | 0.0247 | 0.2571 | 1,726.359 | 0.158168 | -385.798659 | -385.789776 | -385.788831 | -385.833614 | 32.834 | CCC#CC12CC(C1)O2 | CCC#CC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
55,651 | 3.05736 | 0.98648 | 0.90243 | 2.8953 | 76.92 | -0.2501 | -0.0384 | 0.2116 | 1,378.4799 | 0.166437 | -440.334997 | -440.32391 | -440.322966 | -440.371964 | 38.685 | CC(=O)NC(C)(C)C=O | CC(=O)NC(C)(C)C=O | true | CCC(C)(C)CC(C)C | 129.159 | 33.9597 | 0.1 | 2 | 1 | |
91,749 | 2.38529 | 1.90854 | 1.65112 | 1.8422 | 73.9 | -0.2365 | 0.0076 | 0.2441 | 940.282 | 0.161571 | -423.040488 | -423.033226 | -423.032282 | -423.071886 | 29.556 | CC1OC2OC1CC=C2 | CC1OC2C=CCC1O2 | false | CC1CC2CCCC1C2 | C1=CC2OCC(C1)O2 | 126.155 | 32.965 | 1.0763 | 2 | 0 |
73,073 | 2.59249 | 1.49771 | 1.21416 | 2.1997 | 64.91 | -0.2436 | 0.0169 | 0.2605 | 1,038.948 | 0.123442 | -474.987614 | -474.979271 | -474.978327 | -475.021176 | 30.579 | OC12COC1C2NC=O | O=CNC1C2OCC12O | false | CCCC1C2CCC12C | C1OC2CC12 | 129.115 | 27.6775 | -1.7555 | 3 | 2 |
87,654 | 2.60582 | 1.34446 | 1.14651 | 4.4246 | 73.25 | -0.2297 | -0.0293 | 0.2004 | 1,135.9083 | 0.145558 | -439.049167 | -439.040385 | -439.039441 | -439.082605 | 33.117 | CN1CC11CC(=O)C1O | CN1CC12CC(=O)C2O | false | CC1CC2(CC2C)C1C | O=C1CC2(CN2)C1 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
118,784 | 3.0633 | 0.97065 | 0.82944 | 2.3527 | 83.68 | -0.2514 | 0.0798 | 0.3312 | 1,512.0409 | 0.201068 | -425.409357 | -425.397906 | -425.396962 | -425.446287 | 40.569 | COCC1(C)OC1(C)C | COCC1(C)OC1(C)C | true | CCCC1(C)CC1(C)C | C1CO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
25,676 | 5.86962 | 0.86607 | 0.75827 | 0.7566 | 89.27 | -0.2455 | -0.0453 | 0.2003 | 1,467.5559 | 0.113784 | -379.701939 | -379.693811 | -379.692867 | -379.736652 | 28.431 | CC#CC1=NC=CC=N1 | CC#Cc1ncccn1 | false | CCCC1CCCCC1 | c1cncnc1 | 118.139 | 34.584 | 0.848 | 2 | 0 |
82,005 | 2.53071 | 1.43072 | 1.29665 | 3.3765 | 76.19 | -0.2469 | 0.0189 | 0.2658 | 1,072.5238 | 0.147801 | -398.088371 | -398.079583 | -398.078639 | -398.121408 | 33.2 | CC1N2CC2C1(N)C#N | CC1N2CC2C1(N)C#N | true | CCC1(C)C(C)C2CC21 | C1CN2CC12 | 123.159 | 32.4874 | -0.70622 | 3 | 1 |
118,798 | 2.16537 | 1.10121 | 0.82518 | 4.0374 | 80.65 | -0.2916 | 0.0001 | 0.2917 | 1,459.7481 | 0.168395 | -403.154308 | -403.144127 | -403.143183 | -403.190135 | 36.309 | CCCC1(C)OC1C#N | CCCC1(C)OC1C#N | true | CCCC1(C)CC1CC | C1CO1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
32,237 | 2.55132 | 1.59446 | 0.99089 | 2.5313 | 85.48 | -0.1891 | 0.0028 | 0.1919 | 1,179.2536 | 0.150957 | -398.191586 | -398.18332 | -398.182376 | -398.224164 | 31.848 | CNC1=NC=CC=C1N | CNc1ncccc1N | false | CCC1CCCCC1C | c1ccncc1 | 123.159 | 38.1961 | 0.7055 | 3 | 2 |
40,415 | 3.4978 | 1.26869 | 1.12097 | 1.5775 | 84.31 | -0.2212 | 0.0167 | 0.2379 | 1,164.6786 | 0.172716 | -365.979754 | -365.972016 | -365.971072 | -366.012027 | 31.212 | C1CC1C12NC1CC=C2 | C1=CC2(C3CC3)NC2C1 | false | C1CC2CC2(C2CC2)C1 | C1=CC2(C3CC3)NC2C1 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
12,191 | 4.19558 | 1.43078 | 1.18887 | 1.9333 | 64.86 | -0.2472 | -0.036 | 0.2112 | 980.3952 | 0.104501 | -382.502775 | -382.494625 | -382.493681 | -382.535621 | 29.133 | OC1CC(C#C)C1=O | C#CC1CC(O)C1=O | false | CCC1CC(C)C1C | O=C1CCC1 | 110.112 | 27.9538 | -0.4305 | 2 | 1 |
117,774 | 2.45736 | 0.97289 | 0.83521 | 1.1915 | 87.93 | -0.262 | 0.0369 | 0.2989 | 1,548.8339 | 0.20166 | -388.267433 | -388.255894 | -388.25495 | -388.303906 | 42.107 | CCCC(O)(CC)C#C | C#CC(O)(CC)CCC | false | CCCC(C)(CC)CC | 126.199 | 38.9818 | 1.5608 | 1 | 1 | |
129,258 | 5.64149 | 1.07 | 0.89941 | 2.794 | 73.91 | -0.2671 | -0.1102 | 0.1569 | 1,169.3214 | 0.078081 | -431.652864 | -431.645719 | -431.644775 | -431.684861 | 26.224 | N=C1ON=C(C=C1)C#N | N#Cc1ccc(=N)on1 | false | CCC1CCC(C)CC1 | N=c1cccno1 | 121.099 | 27.0727 | 0.02575 | 4 | 1 |
81,874 | 2.93457 | 1.42448 | 1.09599 | 2.8015 | 72.76 | -0.227 | 0.0258 | 0.2528 | 1,117.0714 | 0.147413 | -439.111009 | -439.102497 | -439.101553 | -439.143912 | 32.41 | CN1C2CC2(O)CC1=O | CN1C(=O)CC2(O)CC12 | false | CC1CC2(C)CC2C1C | O=C1CC2CC2N1 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
115,763 | 3.90455 | 0.84983 | 0.74488 | 2.0884 | 77.03 | -0.2505 | 0.0416 | 0.2921 | 1,503.4792 | 0.157729 | -422.963756 | -422.954189 | -422.953244 | -422.999218 | 34.446 | OCC1OCC1CC#C | C#CCC1COC1CO | false | CCCC1CCC1CC | C1COC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
71,619 | 3.07461 | 1.68187 | 1.57973 | 1.4025 | 73.14 | -0.2305 | 0.0902 | 0.3207 | 940.0603 | 0.161344 | -423.012868 | -423.005933 | -423.004989 | -423.04377 | 28.889 | CC12CC3OCC1C3O2 | CC12CC3OCC1C3O2 | true | CC12CC3CCC1C3C2 | C1C2OC3C1OCC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
106,322 | 2.56118 | 1.24851 | 1.0668 | 1.3694 | 86.41 | -0.2266 | 0.0815 | 0.3081 | 1,300.7986 | 0.204212 | -388.265662 | -388.25576 | -388.254815 | -388.300026 | 37.527 | CCC12OC(C)C1C2C | CCC12OC(C)C1C2C | true | CCC12CC(C)C1C2C | C1OC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
50,637 | 3.20661 | 1.20422 | 0.90862 | 0.5031 | 67.35 | -0.2638 | -0.0493 | 0.2145 | 1,214.4067 | 0.123659 | -475.027 | -475.018715 | -475.017771 | -475.061019 | 29.528 | N=C1COCC(O1)C=O | N=C1COCC(C=O)O1 | false | CCC1CCCC(C)C1 | N=C1COCCO1 | 129.115 | 29.4827 | -0.42203 | 4 | 1 |
34,248 | 4.01509 | 1.29298 | 1.16847 | 1.0547 | 86.67 | -0.2298 | 0.044 | 0.2737 | 1,103.7343 | 0.160863 | -348.710185 | -348.702736 | -348.701792 | -348.741727 | 30.675 | C#CC12CC3CCC1C23 | C#CC12CC3CCC1C32 | false | CCC12CC3CCC1C32 | C1CC2C3CC1C23 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
104,047 | 3.39134 | 1.16412 | 1.07684 | 2.8855 | 77.85 | -0.2377 | 0.0692 | 0.3069 | 1,203.9363 | 0.181851 | -424.184943 | -424.175917 | -424.174973 | -424.218711 | 34.371 | CC1(CO)CC2OCC12 | CC1(CO)CC2OCC21 | false | CCC1(C)CC2CCC21 | C1CC2OCC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
103,232 | 2.43222 | 1.56023 | 1.1732 | 0.2655 | 88.64 | -0.2025 | 0.0776 | 0.2801 | 1,174.1415 | 0.205491 | -351.077594 | -351.068702 | -351.067758 | -351.11055 | 35.913 | CCC1(C)C2C3CC3C12 | CCC1(C)C2C3CC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
74,615 | 2.55403 | 1.91333 | 1.41084 | 1.7411 | 83 | -0.2055 | 0.0133 | 0.2188 | 1,003.4524 | 0.171553 | -365.987744 | -365.979822 | -365.978878 | -366.019498 | 32.044 | CC1=CC2C3CC1(C)N23 | CC1=CC2C3CC1(C)N23 | true | CC1CC2C3CC1(C)C23 | C1=CC2C3CC1N23 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
76,054 | 2.67805 | 1.30371 | 1.119 | 2.5894 | 73.74 | -0.2584 | 0.0023 | 0.2607 | 1,134.4557 | 0.13502 | -417.958808 | -417.95012 | -417.949176 | -417.992463 | 31.192 | CN1C(C#N)C11COC1 | CN1C(C#N)C12COC2 | false | CCC1C(C)C12CCC2 | C1NC12COC2 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
116,430 | 2.60236 | 1.45476 | 1.05641 | 3.6134 | 73.44 | -0.2378 | 0.0096 | 0.2475 | 1,157.6593 | 0.161743 | -456.341369 | -456.333022 | -456.332078 | -456.37457 | 31.773 | OCC1NCCOC1=N | N=C1OCCNC1CO | false | CCC1CCCCC1C | N=C1CNCCO1 | 130.147 | 32.5552 | -1.05563 | 4 | 3 |
112,476 | 2.49446 | 1.40702 | 0.96497 | 3.9916 | 70.92 | -0.2635 | -0.0054 | 0.2581 | 1,193.0043 | 0.136032 | -459.000643 | -458.992224 | -458.99128 | -459.034974 | 30.791 | OCC1OC(=O)CC=C1 | O=C1CC=CC(CO)O1 | false | CCC1CCCC(C)C1 | O=C1CC=CCO1 | 128.127 | 30.7228 | -0.1496 | 3 | 1 |
67,596 | 2.73816 | 1.84099 | 1.77009 | 1.6623 | 80.37 | -0.2187 | 0.0932 | 0.3119 | 924.6368 | 0.17444 | -366.007601 | -366.000766 | -365.999822 | -366.038298 | 28.943 | CC12C3CC4C1N4CC23 | CC12C3CC4C1N4CC32 | false | CC12C3CC4C(CC31)C42 | C1C2C3CN4C1C4C23 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
34,827 | 5.04615 | 1.09491 | 1.01183 | 5.4629 | 75.14 | -0.2599 | 0.0228 | 0.2828 | 1,154.6681 | 0.126055 | -396.829465 | -396.822183 | -396.821239 | -396.861195 | 28.257 | N#CC1C2NC1C21NC1 | N#CC1C2NC1C21CN1 | false | CCC1C2CC1C21CC1 | C1C2NC1C21CN1 | 121.143 | 30.5484 | -1.17782 | 3 | 2 |
93,500 | 2.61947 | 1.32693 | 0.94026 | 3.1963 | 83.42 | -0.2174 | -0.0124 | 0.2049 | 1,292.2948 | 0.194482 | -404.372971 | -404.363797 | -404.362853 | -404.406693 | 35.192 | CC1CCC(=O)CN1C | CC1CCC(=O)CN1C | true | CC1CCC(C)C(C)C1 | O=C1CCCNC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
126,654 | 6.34622 | 0.71832 | 0.65694 | 3.7392 | 75.95 | -0.2306 | 0.0097 | 0.2402 | 1,695.0674 | 0.148487 | -435.276848 | -435.267883 | -435.266939 | -435.312015 | 31.514 | CCCNC1=NC=NO1 | CCCNc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 127.147 | 33.0787 | 0.8915 | 4 | 1 |
54,090 | 2.02557 | 1.41352 | 0.87265 | 6.2252 | 70.37 | -0.2429 | -0.0202 | 0.2227 | 1,266.3289 | 0.123462 | -471.248464 | -471.239141 | -471.238197 | -471.283554 | 32.834 | NC(=O)N(CC=O)C=N | N=CN(CC=O)C(N)=O | false | CCCC(CC)C(C)C | 129.119 | 31.1371 | -0.82693 | 3 | 2 | |
119,564 | 3.22565 | 0.92517 | 0.83025 | 2.0011 | 81.81 | -0.2308 | 0.0773 | 0.3081 | 1,482.9054 | 0.193723 | -404.301049 | -404.291379 | -404.290435 | -404.335843 | 36.085 | CC1CN2CC12CCO | CC1CN2CC12CCO | true | CCCC12CC1CC2C | C1CN2CC12 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
50,690 | 1.97783 | 1.63009 | 1.02633 | 3.0264 | 69.13 | -0.2574 | -0.0506 | 0.2068 | 1,149.2046 | 0.134618 | -458.974562 | -458.965868 | -458.964923 | -459.009759 | 30.206 | O=CC1COCC1C=O | O=CC1COCC1C=O | true | CCC1CCCC1CC | C1CCOC1 | 128.127 | 29.927 | -0.3532 | 3 | 0 |
126,857 | 2.94092 | 1.58449 | 1.1173 | 2.1959 | 70.22 | -0.2619 | -0.1007 | 0.1612 | 1,054.2685 | 0.113423 | -450.129164 | -450.121389 | -450.120444 | -450.162058 | 28.059 | CCN1N=NC=NC1=O | CCn1nncnc1=O | false | CCC1CCCCC1C | O=c1ncnn[nH]1 | 126.119 | 29.761 | -0.9468 | 5 | 0 |
133,742 | 2.41124 | 1.22208 | 1.18552 | 1.7357 | 56.86 | -0.2656 | 0.0643 | 0.3299 | 1,113.3485 | 0.131408 | -586.653385 | -586.643896 | -586.642952 | -586.687427 | 35.306 | CC(N)(CO)C(F)(F)F | CC(N)(CO)C(F)(F)F | true | CCC(C)(C)C(C)(C)C | 143.108 | 25.7332 | 0.2584 | 2 | 2 | |
103,859 | 3.00601 | 0.92142 | 0.85587 | 1.3178 | 87.11 | -0.2429 | 0.0734 | 0.3164 | 1,511.2243 | 0.204117 | -388.264956 | -388.254878 | -388.253934 | -388.300162 | 38.252 | CCC1(O)CC1C1CC1 | CCC1(O)CC1C1CC1 | true | CCC1(C)CC1C1CC1 | C1CC1C1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
26,563 | 2.48164 | 1.91978 | 1.08354 | 5.266 | 65.55 | -0.2136 | -0.0406 | 0.173 | 1,002.4009 | 0.090435 | -489.934795 | -489.927305 | -489.926361 | -489.966639 | 28.306 | NC1=C(O)C(=O)N=CO1 | Nc1ocnc(=O)c1O | false | CC1CCCC(C)C1C | O=c1ccocn1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
109,580 | 2.0839 | 1.4515 | 1.07299 | 3.436 | 73.46 | -0.2469 | 0.0407 | 0.2876 | 1,205.0452 | 0.181541 | -461.339684 | -461.329703 | -461.328759 | -461.374168 | 37.482 | CC1C(O)C(CO)C1O | CC1C(O)C(CO)C1O | true | CCC1C(C)C(C)C1C | C1CCC1 | 132.159 | 31.7534 | -1.0336 | 3 | 3 |
79,660 | 2.80712 | 1.5387 | 1.2309 | 5.0607 | 74.68 | -0.2297 | -0.0012 | 0.2285 | 1,030.011 | 0.123736 | -396.822839 | -396.814934 | -396.813989 | -396.855245 | 30.016 | CN1C2C3NC3C12C#N | CN1C2C3NC3C21C#N | false | CCC12C(C)C1C1CC12 | N1C2C1C1NC21 | 121.143 | 30.6067 | -1.08322 | 3 | 1 |
6,874 | 2.9669 | 1.66263 | 1.46958 | 0.3501 | 67.65 | -0.2403 | 0.0347 | 0.275 | 926.3193 | 0.126525 | -383.686279 | -383.677234 | -383.67629 | -383.719201 | 33.412 | CC1(O)C(O)C1C#C | C#CC1C(O)C1(C)O | false | CCC1C(C)C1(C)C | C1CC1 | 112.128 | 28.9536 | -0.6387 | 2 | 2 |
82,078 | 2.50782 | 1.5102 | 1.15148 | 4.0401 | 74.95 | -0.2395 | -0.0134 | 0.2261 | 1,124.151 | 0.156678 | -423.004724 | -422.995549 | -422.994605 | -423.039721 | 33.402 | CC1C2OC2C1C(C)=O | CC(=O)C1C(C)C2OC21 | false | CC(C)C1C(C)C2CC21 | C1CC2OC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
23,947 | 9.73386 | 0.67514 | 0.63135 | 5.6681 | 81.23 | -0.2631 | -0.0716 | 0.1915 | 1,584.0383 | 0.067459 | -414.422718 | -414.415622 | -414.414678 | -414.455158 | 24.908 | N#CC#CC1=COC=N1 | N#CC#Cc1cocn1 | false | CCCCC1CCCC1 | c1cocn1 | 118.095 | 28.994 | 0.54968 | 3 | 0 |
4,763 | 6.64087 | 1.3315 | 1.12459 | 3.3431 | 66.59 | -0.2082 | 0.0245 | 0.2326 | 1,049.2774 | 0.117679 | -399.819713 | -399.811664 | -399.81072 | -399.853181 | 27.942 | CN=C1OC=C(C)O1 | CN=c1occ(C)o1 | false | CCC1CCC(C)C1 | N=c1occo1 | 113.116 | 27.198 | 0.71152 | 3 | 0 |
71,372 | 2.63233 | 1.84064 | 1.30791 | 4.4658 | 68.97 | -0.2395 | 0.0017 | 0.2412 | 966.4131 | 0.123017 | -437.83493 | -437.826907 | -437.825963 | -437.867266 | 30.45 | CC12C3N(CC13O)C2=O | CC12C(=O)N3CC1(O)C32 | false | CC1C2CC3(C)C2C13C | O=C1C2C3CN1C32 | 125.127 | 28.5578 | -1.0382 | 2 | 1 |
94,616 | 3.6023 | 0.85915 | 0.76589 | 1.6819 | 78.92 | -0.2431 | 0.085 | 0.3281 | 1,532.9313 | 0.181585 | -424.184544 | -424.175207 | -424.174263 | -424.219865 | 33.772 | CC1OCC1CC1CO1 | CC1OCC1CC1CO1 | true | CC1CCC1CC1CC1 | C1OCC1CC1CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
18,224 | 4.17912 | 1.52648 | 1.27946 | 3.0159 | 71.76 | -0.2412 | -0.0165 | 0.2247 | 973.2623 | 0.155354 | -347.817171 | -347.810011 | -347.809067 | -347.848858 | 27.528 | O=CC1CCC2CC12 | O=CC1CCC2CC12 | true | CCC1CCC2CC12 | C1CC2CC2C1 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
2,296 | 7.75867 | 1.28533 | 1.17847 | 0.9237 | 68.69 | -0.25 | 0.0911 | 0.3411 | 1,055.0762 | 0.171553 | -310.897684 | -310.889761 | -310.888817 | -310.930214 | 28.213 | COCC1CCC1 | COCC1CCC1 | true | CCCC1CCC1 | C1CCC1 | 100.161 | 29.217 | 1.4329 | 1 | 0 |
65,634 | 3.46109 | 1.2705 | 1.17299 | 2.2091 | 73.92 | -0.243 | 0.0221 | 0.2651 | 1,086.6722 | 0.134113 | -421.746174 | -421.737798 | -421.736854 | -421.779163 | 32.06 | OC1(CC2OCC12)C#C | C#CC1(O)CC2OCC21 | false | CCC1(C)CC2CCC21 | C1CC2OCC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
33,277 | 3.41449 | 0.84271 | 0.71003 | 4.8736 | 88.12 | -0.257 | -0.0492 | 0.2078 | 1,501.9686 | 0.087588 | -378.391085 | -378.382453 | -378.381509 | -378.424905 | 31.027 | C#CC#CC1(CN1)C#N | C#CC#CC1(C#N)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 116.123 | 32.9557 | -0.51142 | 2 | 1 |
56,142 | 3.13315 | 0.84661 | 0.79524 | 3.1388 | 80.34 | -0.2384 | 0.0386 | 0.277 | 1,571.2218 | 0.190721 | -441.533639 | -441.522287 | -441.521342 | -441.571313 | 40.636 | CC(=O)NCC(C)(C)O | CC(=O)NCC(C)(C)O | true | CC(C)CCC(C)(C)C | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
26,701 | 2.26247 | 1.62782 | 0.9564 | 0.7302 | 68.64 | -0.1703 | 0.0512 | 0.2214 | 1,170.1116 | 0.12243 | -475.042826 | -475.033094 | -475.03215 | -475.077197 | 34.703 | CC1=C(O)OC(O)=C1N | Cc1c(O)oc(O)c1N | false | CC1CC(C)C(C)C1C | c1ccoc1 | 129.115 | 31.187 | 0.58142 | 4 | 3 |
14,558 | 3.10782 | 1.9531 | 1.54457 | 1.1003 | 74.77 | -0.2374 | 0.0878 | 0.3252 | 928.8567 | 0.176363 | -348.967256 | -348.958943 | -348.957998 | -348.999465 | 31.67 | COC1(C)C2CCC12 | COC1(C)C2CCC21 | false | CCC1(C)C2CCC21 | C1CC2CC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
105,036 | 2.30409 | 1.32112 | 1.15719 | 1.8975 | 72.07 | -0.2513 | -0.0351 | 0.2161 | 1,172.0009 | 0.155974 | -460.140604 | -460.130849 | -460.129904 | -460.175586 | 35.269 | COC1(CC1)C(O)C=O | COC1(C(O)C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
108,929 | 3.37327 | 1.24545 | 1.02566 | 1.5201 | 77.06 | -0.2135 | 0.0572 | 0.2707 | 1,216.6493 | 0.159287 | -419.210738 | -419.201914 | -419.200969 | -419.243964 | 33.325 | COC1=NC2(C)CC2N1 | COC1=NC2(C)CC2N1 | true | CCC1CC2CC2(C)C1 | C1=NC2CC2N1 | 126.159 | 34.3897 | 0.123 | 3 | 1 |
16,546 | 2.9957 | 2.35709 | 1.65524 | 2.5382 | 57.35 | -0.2379 | -0.0466 | 0.1912 | 778.4909 | 0.106391 | -419.637499 | -419.630345 | -419.629401 | -419.669262 | 25.666 | OC1C2COC2C1=O | O=C1C(O)C2COC12 | false | CC1C(C)C2CCC12 | O=C1CC2COC12 | 114.1 | 24.2438 | -1.055 | 3 | 1 |
66,315 | 4.69063 | 0.64369 | 0.61929 | 3.5502 | 77.26 | -0.2485 | -0.027 | 0.2216 | 1,815.6389 | 0.167654 | -440.253625 | -440.243356 | -440.242412 | -440.29052 | 35.562 | CC1(COCC=O)CN1 | CC1(COCC=O)CN1 | true | CCCCCC1(C)CC1 | C1CN1 | 129.159 | 33.2907 | -0.4362 | 3 | 1 |
116,213 | 2.15089 | 1.53306 | 1.02349 | 1.0842 | 86.05 | -0.2429 | 0.0799 | 0.3228 | 1,266.9207 | 0.206371 | -388.283807 | -388.27462 | -388.273676 | -388.319206 | 35.102 | COC1CCCC11CC1 | COC1CCCC12CC2 | false | CCC1CCCC12CC2 | C1CCC2(C1)CC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
87,111 | 2.5006 | 1.25582 | 1.03034 | 0.8126 | 75.13 | -0.2581 | -0.0991 | 0.159 | 1,222.4782 | 0.144647 | -439.085464 | -439.075633 | -439.074688 | -439.12074 | 34.607 | CC1NC1(C)C(=O)C=O | CC1NC1(C)C(=O)C=O | true | CCC(C)C1(C)CC1C | C1CN1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
58,223 | 2.15285 | 1.16683 | 1.00022 | 2.8519 | 79.42 | -0.2361 | 0.028 | 0.2641 | 1,333.3527 | 0.191788 | -441.511143 | -441.500121 | -441.499177 | -441.547457 | 39.52 | CC(O)C(C)N(C)C=O | CC(O)C(C)N(C)C=O | true | CCC(C)C(C)C(C)C | 131.175 | 34.9698 | -0.1561 | 2 | 1 | |
102,983 | 1.92747 | 1.44744 | 1.12349 | 3.5593 | 78.69 | -0.2402 | 0.045 | 0.2852 | 1,198.7724 | 0.156239 | -422.967777 | -422.957587 | -422.956643 | -423.002408 | 37.74 | CC1C(O)C1(CO)C#C | C#CC1(CO)C(C)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 126.155 | 33.5226 | -0.3911 | 2 | 2 |
7,263 | 4.50511 | 1.1289 | 0.95657 | 1.6336 | 65.99 | -0.267 | -0.0293 | 0.2377 | 1,189.9657 | 0.129793 | -417.098275 | -417.089532 | -417.088588 | -417.132091 | 30.881 | CC(O)C(=O)NC=N | CC(O)C(=O)NC=N | true | CCCC(C)C(C)C | 116.12 | 28.6072 | -0.90953 | 3 | 3 | |
12,568 | 3.09438 | 1.92956 | 1.31199 | 1.9761 | 71.38 | -0.2479 | 0.0808 | 0.3287 | 984.6986 | 0.17812 | -386.149616 | -386.141612 | -386.140668 | -386.181857 | 30.46 | CC1OCCCCO1 | CC1OCCCCO1 | true | CC1CCCCCC1 | C1CCOCOC1 | 116.16 | 30.6 | 1.1594 | 2 | 0 |
39,233 | 2.90487 | 1.60762 | 1.19155 | 1.6064 | 73.39 | -0.2362 | 0.0697 | 0.3059 | 1,048.6672 | 0.161202 | -422.980143 | -422.972824 | -422.971879 | -423.011763 | 29.671 | C1C2CC3OC3COC12 | C1C2CC3OC3COC12 | true | C1CC2CC2CC2CC12 | C1C2CC3OC3COC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
92,637 | 3.09872 | 1.35155 | 1.05394 | 1.6814 | 85 | -0.2329 | 0.0208 | 0.2537 | 1,205.6462 | 0.184136 | -387.090338 | -387.082162 | -387.081218 | -387.122853 | 32.282 | CC1OC2CCCC=C12 | CC1OC2CCCC=C12 | true | CC1CC2CCCCC12 | C1=C2COC2CCC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
72,127 | 2.08413 | 1.91544 | 1.70104 | 0.1778 | 88.9 | -0.2514 | 0.0882 | 0.3396 | 1,019.8065 | 0.207294 | -351.141026 | -351.13293 | -351.131986 | -351.172761 | 33.821 | CC12CC3CC1CC23C | CC12CC3CC1CC32C | false | CC12CC3CC1CC32C | C1C2CC3C1CC23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
46,519 | 3.65364 | 1.28519 | 1.12025 | 3.8638 | 68.73 | -0.2543 | 0.009 | 0.2633 | 1,096.8664 | 0.136331 | -458.976276 | -458.96853 | -458.967586 | -459.008776 | 29.552 | O=C1COC2(CC2)CO1 | O=C1COC2(CC2)CO1 | true | CC1CCC2(CC1)CC2 | O=C1COC2(CC2)CO1 | 128.127 | 28.876 | 0.0924 | 3 | 0 |
66,007 | 2.65899 | 1.35591 | 1.27947 | 2.2517 | 69.96 | -0.2402 | 0.0239 | 0.2641 | 1,071.7379 | 0.135146 | -455.101345 | -455.092607 | -455.091663 | -455.13487 | 32.265 | OC1(CNC1=N)C1CO1 | N=C1NCC1(O)C1CO1 | false | CC1CCC1(C)C1CC1 | N=C1NCC1C1CO1 | 128.131 | 30.4192 | -1.30323 | 3 | 3 |
97,132 | 2.5685 | 1.14261 | 0.83247 | 2.6321 | 74.19 | -0.258 | 0.0024 | 0.2604 | 1,366.0206 | 0.134714 | -455.123699 | -455.114321 | -455.113377 | -455.159289 | 31.734 | CN=C1OCC1OC=N | CN=C1OCC1OC=N | true | CCCC1CCC1CC | N=C1CCO1 | 128.131 | 32.9677 | 0.03717 | 4 | 1 |
11,812 | 3.60578 | 1.86336 | 1.40342 | 3.2386 | 58.2 | -0.2632 | -0.0035 | 0.2597 | 864.7367 | 0.105874 | -419.673137 | -419.66576 | -419.664816 | -419.704859 | 26.973 | OC1C(=O)OC11CC1 | O=C1OC2(CC2)C1O | false | CC1CC2(CC2)C1C | O=C1CC2(CC2)O1 | 114.1 | 24.0638 | -0.5633 | 3 | 1 |
99,575 | 2.26741 | 1.1419 | 0.79799 | 1.1531 | 78.14 | -0.251 | -0.0272 | 0.2238 | 1,410.3986 | 0.155099 | -422.995452 | -422.98478 | -422.983836 | -423.032039 | 37.512 | CC(C=O)C(CO)C#C | C#CC(CO)C(C)C=O | false | CCC(C)C(CC)CC | 126.155 | 34.6368 | 0.0631 | 2 | 1 | |
45,670 | 3.25769 | 1.72831 | 1.14522 | 1.3796 | 74.6 | -0.2331 | -0.026 | 0.207 | 998.3414 | 0.116138 | -413.022316 | -413.01555 | -413.014606 | -413.053651 | 25.89 | N=C1CN=C2CN=CN12 | N=C1CN=C2CN=CN12 | true | CC1CCC2CCCC12 | N=C1CN=C2CN=CN12 | 122.131 | 35.2267 | -0.28033 | 3 | 1 |
80,063 | 2.81772 | 1.88412 | 1.68651 | 1.2587 | 82.36 | -0.2117 | 0.0097 | 0.2214 | 926.2765 | 0.173773 | -365.965032 | -365.958104 | -365.95716 | -365.995761 | 29.539 | CC1C2C=CC3CC2N13 | CC1C2C=CC3CC2N31 | false | CC1C2CCC3CC2C31 | C1=CC2CC3C1CN23 | 121.183 | 36.124 | 1.0174 | 1 | 0 |
44,318 | 3.45311 | 1.94633 | 1.47153 | 4.8138 | 64.84 | -0.2481 | 0.0008 | 0.2489 | 840.0681 | 0.102035 | -436.580603 | -436.574673 | -436.573729 | -436.610667 | 24.704 | O=C1NC2C3C4OC13C24 | O=C1NC2C3C4OC13C24 | true | CC1CC2C3C4CC13C24 | O=C1NC2C3C4OC13C24 | 123.111 | 26.5147 | -1.118 | 2 | 1 |
106,738 | 2.30855 | 1.55653 | 1.07825 | 3.7387 | 69.55 | -0.246 | -0.0324 | 0.2137 | 1,134.8176 | 0.13311 | -458.94027 | -458.931226 | -458.930282 | -458.974361 | 32.946 | CC12CC(=O)C1(CO)O2 | CC12CC(=O)C1(CO)O2 | true | CCC12CC1(C)CC2C | O=C1CC2OC12 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
71,780 | 2.99033 | 1.92687 | 1.74216 | 1.6541 | 80.48 | -0.2097 | 0.0746 | 0.2843 | 902.8537 | 0.173575 | -365.941505 | -365.934871 | -365.933927 | -365.971919 | 28.709 | CC12CC3C4CC1C4N23 | CC12CC3C4CC1C4N32 | false | CC12CC3C4CC1C4C32 | C1C2C3CC4C1C2N34 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
77,503 | 1.808 | 1.76224 | 1.25459 | 1.7383 | 86.68 | -0.2263 | 0.0882 | 0.3145 | 1,193.3956 | 0.202482 | -388.252636 | -388.242366 | -388.241422 | -388.286798 | 39.052 | CC1C2(C)OC1(C)C2C | CC1C2(C)OC1(C)C2C | true | CC1C2(C)CC1(C)C2C | C1C2CC1O2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
47,832 | 2.60696 | 1.79585 | 1.18447 | 4.6816 | 61.95 | -0.2734 | -0.0255 | 0.2479 | 991.627 | 0.113427 | -494.89473 | -494.887414 | -494.886469 | -494.927286 | 26.924 | O=C1OCOCC2OC12 | O=C1OCOCC2OC12 | true | CC1CCCCC2CC12 | O=C1OCOCC2OC12 | 130.099 | 25.572 | -0.7153 | 4 | 0 |
54,305 | 2.51781 | 1.48036 | 1.0828 | 2.9434 | 79.72 | -0.2294 | -0.0079 | 0.2216 | 1,169.0102 | 0.169008 | -403.121928 | -403.112739 | -403.111794 | -403.156145 | 34.597 | CC(=O)C1(CC1)N1CC1 | CC(=O)C1(N2CC2)CC1 | false | CC(C)C1(C2CC2)CC1 | C1CC1N1CC1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
58,189 | 2.18962 | 1.22625 | 0.98442 | 0.2259 | 84.68 | -0.2478 | 0.0633 | 0.311 | 1,375.2748 | 0.22494 | -426.631888 | -426.62017 | -426.619226 | -426.668016 | 44.423 | CC(O)C(O)C(C)(C)C | CC(O)C(O)C(C)(C)C | true | CC(C)C(C)C(C)(C)C | 132.203 | 37.1426 | 0.7742 | 2 | 2 | |
129,689 | 2.90322 | 1.50981 | 1.04417 | 2.2896 | 75.82 | -0.1877 | 0.0344 | 0.2221 | 1,118.093 | 0.13849 | -414.162231 | -414.153932 | -414.152988 | -414.195695 | 30.734 | NC1=C(NN=C1)N1CC1 | Nc1cn[nH]c1N1CC1 | false | CC1CCCC1C1CC1 | c1cc(N2CC2)[nH]n1 | 124.147 | 35.2131 | -0.1881 | 3 | 2 |
114,156 | 5.43333 | 0.92362 | 0.85765 | 4.6618 | 71.81 | -0.2729 | -0.0071 | 0.2658 | 1,323.628 | 0.122676 | -437.83906 | -437.830594 | -437.82965 | -437.872594 | 30.443 | COC1CC2(OC12)C#N | COC1CC2(C#N)OC12 | false | CCC1CC2(CC)CC12 | C1CC2OC12 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
6,273 | 2.8185 | 1.61228 | 1.15984 | 1.8162 | 68.51 | -0.2234 | -0.0885 | 0.1349 | 1,052.5167 | 0.138944 | -400.995101 | -400.985756 | -400.984811 | -401.030024 | 31.717 | CN(C)CC(=O)C=O | CN(C)CC(=O)C=O | true | CCC(C)CC(C)C | 115.132 | 29.625 | -0.684 | 3 | 0 | |
74,694 | 2.92917 | 1.33283 | 1.32676 | 2.9777 | 81.57 | -0.2194 | -0.0049 | 0.2145 | 1,091.043 | 0.160395 | -385.913334 | -385.905547 | -385.904603 | -385.945364 | 30.885 | CC1=CC2CC(C1)C2=O | CC1=CC2CC(C1)C2=O | true | CC1CC2CC(C1)C2C | O=C1C2C=CCC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
131,054 | 3.90161 | 1.04238 | 0.88258 | 1.7338 | 70.57 | -0.2384 | 0.0168 | 0.2552 | 1,265.6017 | 0.127075 | -434.109703 | -434.10158 | -434.100636 | -434.143626 | 29.04 | O=CNCC1=CNN=C1 | O=CNCc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 125.131 | 31.4914 | -0.3443 | 2 | 2 |
29,801 | 3.11492 | 1.27619 | 0.91566 | 3.5357 | 88.14 | -0.2096 | -0.0115 | 0.1981 | 1,261.535 | 0.135119 | -380.887861 | -380.878642 | -380.877698 | -380.922166 | 33.05 | CN1C=C(C)N=C1C#C | C#Cc1nc(C)cn1C | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 120.155 | 35.88 | 0.70982 | 2 | 0 |
111,591 | 3.67173 | 1.19304 | 1.14957 | 0.1059 | 88.96 | -0.2653 | 0.0898 | 0.3551 | 1,217.4535 | 0.208835 | -351.129255 | -351.1215 | -351.120555 | -351.161544 | 31.923 | CCC1C2CC3CC2C13 | CCC1C2CC3CC2C31 | false | CCC1C2CC3CC2C31 | C1C2CC3C1CC23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
6,785 | 5.53393 | 0.87583 | 0.79365 | 2.6367 | 62.59 | -0.2588 | 0.0583 | 0.3171 | 1,424.5088 | 0.140591 | -438.166812 | -438.15742 | -438.156476 | -438.202632 | 31.831 | COCCOC(N)=O | COCCOC(N)=O | true | CCCCCC(C)C | 119.12 | 27.4114 | -0.2719 | 3 | 1 | |
40,629 | 3.7967 | 1.07951 | 1.05823 | 1.8107 | 82.33 | -0.2595 | 0.0914 | 0.3509 | 1,244.2974 | 0.185236 | -387.055261 | -387.047726 | -387.046782 | -387.087606 | 30.303 | C1OC1C1C2CC1CC2 | C1CC2CC1C2C1CO1 | false | C1CC1C1C2CCC1C2 | C1CC2CC1C2C1CO1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
70,772 | 3.78169 | 1.35219 | 1.14294 | 4.778 | 78.5 | -0.2491 | 0.0074 | 0.2565 | 1,077.3832 | 0.136431 | -380.797692 | -380.790037 | -380.789093 | -380.829608 | 29.829 | CC12NC3(C#N)C1CC23 | CC12NC3(C#N)C1CC23 | true | CCC12CC3(C)C1CC32 | C1C2C3NC2C13 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
47,952 | 9.60997 | 0.43674 | 0.41883 | 3.9986 | 97.21 | -0.2647 | -0.0852 | 0.1795 | 2,396.9183 | 0.085557 | -382.206832 | -382.197195 | -382.196251 | -382.243754 | 31.918 | O=CC#CC#CCC#C | C#CCC#CC#CC=O | false | CCCCCCCCC | 116.119 | 35.066 | 0.2154 | 1 | 0 |
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