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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
59,264 | 2.71735 | 1.23862 | 1.1017 | 1.397 | 84.97 | -0.2321 | 0.0826 | 0.3147 | 1,260.4363 | 0.206265 | -388.284966 | -388.275727 | -388.274783 | -388.319159 | 35.256 | CC(C)C1C2CCOC12 | CC(C)C1C2CCOC21 | false | CC(C)C1C2CCCC21 | C1CC2CC2O1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
109,461 | 2.5795 | 1.33837 | 0.97524 | 2.2955 | 72.48 | -0.2513 | -0.0368 | 0.2145 | 1,204.0422 | 0.146887 | -439.054499 | -439.045884 | -439.04494 | -439.088119 | 32.318 | OCC1C(=O)CC11CN1 | O=C1CC2(CN2)C1CO | false | CCC1C(C)CC12CC2 | O=C1CC2(CN2)C1 | 127.143 | 30.9335 | -1.0903 | 3 | 2 |
50,799 | 6.30031 | 0.60156 | 0.55762 | 4.2633 | 77.27 | -0.2661 | -0.0918 | 0.1743 | 1,838.9535 | 0.08718 | -452.734014 | -452.724583 | -452.723639 | -452.770607 | 30.436 | N=CNC(=O)C#CC=O | N=CNC(=O)C#CC=O | true | CCCCC(C)CCC | 124.099 | 30.7664 | -1.08803 | 3 | 2 | |
11,096 | 6.3518 | 1.15421 | 1.08765 | 4.1785 | 63 | -0.2617 | -0.0492 | 0.2125 | 1,041.6401 | 0.107399 | -378.714913 | -378.70746 | -378.706516 | -378.747339 | 26.116 | O=CC1CC(N1)C#N | N#CC1CC(C=O)N1 | false | CCC1CC(CC)C1 | C1CNC1 | 110.116 | 27.0057 | -0.56062 | 3 | 1 |
89,341 | 2.00774 | 1.75057 | 1.19472 | 6.4849 | 75.17 | -0.2447 | 0.0245 | 0.2692 | 1,077.8417 | 0.135836 | -417.984841 | -417.97611 | -417.975166 | -418.017954 | 33.075 | NC12CC1(C#N)C(O)C2 | N#CC12CC1(N)CC2O | false | CCC12CC1(C)CC2C | C1CC2CC12 | 124.143 | 30.2052 | -0.63782 | 3 | 2 |
120,646 | 4.34916 | 0.71602 | 0.67881 | 1.5142 | 84.48 | -0.2458 | 0.0829 | 0.3287 | 1,774.7231 | 0.202242 | -425.390318 | -425.379257 | -425.378313 | -425.426947 | 39.255 | COCC1CC1(C)OC | COCC1CC1(C)OC | true | CCCC1CC1(C)CC | C1CC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
49,502 | 2.34837 | 1.64408 | 1.14363 | 4.8803 | 71.76 | -0.242 | -0.053 | 0.189 | 1,061.9782 | 0.123284 | -437.837022 | -437.829129 | -437.828185 | -437.869872 | 28.969 | O=CN1C2CC1(C2)C=O | O=CN1C2CC1(C=O)C2 | false | CCC1C2CC1(CC)C2 | C1C2CC1N2 | 125.127 | 29.72 | -0.4415 | 2 | 0 |
74,735 | 2.34007 | 2.17379 | 1.50219 | 0.9698 | 73.43 | -0.2343 | -0.0121 | 0.2222 | 923.6139 | 0.134553 | -421.666263 | -421.658931 | -421.657987 | -421.697636 | 29.522 | CC1=CC2OC11COC21 | CC1=CC2OC13COC23 | false | CC1CC2CC13CCC23 | C1=CC23COC2C1O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
119,737 | 3.53149 | 1.04982 | 0.92791 | 1.2725 | 75.79 | -0.2213 | 0.0602 | 0.2816 | 1,331.2678 | 0.170717 | -440.218035 | -440.209123 | -440.208178 | -440.252324 | 32.518 | COCC12COC1CN2 | COCC12COC1CN2 | true | CCCC12CCC1CC2 | C1OC2CNC12 | 129.159 | 32.3497 | -0.6264 | 3 | 1 |
44,613 | 2.85547 | 1.92638 | 1.53193 | 4.198 | 69.55 | -0.2637 | 0.0088 | 0.2725 | 895.6702 | 0.139514 | -421.868325 | -421.861952 | -421.861008 | -421.899036 | 26.167 | O=C1OC2C3CCC1C23 | O=C1OC2C3CCC1C32 | false | CC1CC2C3CCC1C32 | O=C1OC2C3CCC1C32 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
100,135 | 3.52033 | 0.70637 | 0.68497 | 4.3596 | 90.31 | -0.3072 | 0.0404 | 0.3476 | 1,766.1475 | 0.215318 | -368.445246 | -368.434013 | -368.433069 | -368.481975 | 40.966 | CCC(C)(C)CCC#N | CCC(C)(C)CCC#N | true | CCCCC(C)(C)CC | 125.215 | 38.919 | 2.72638 | 1 | 0 | |
42,706 | 3.21983 | 1.90399 | 1.80904 | 3.1864 | 70.22 | -0.2349 | -0.0307 | 0.2041 | 821.3246 | 0.126949 | -400.676479 | -400.670623 | -400.669679 | -400.706571 | 24.597 | O=C1C2C3CC4C3N2C14 | O=C1C2C3CC4C1N2C34 | false | CC1C2C3CC4C1C2C34 | O=C1C2C3CC4C1N2C34 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
99,665 | 2.51442 | 1.07105 | 0.7947 | 3.9789 | 86.73 | -0.2994 | 0.0375 | 0.3369 | 1,495.1527 | 0.194288 | -367.229096 | -367.2193 | -367.218356 | -367.264307 | 35.807 | CCC(C#N)C1CCC1 | CCC(C#N)C1CCC1 | true | CCC(CC)C1CCC1 | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
63,195 | 3.27606 | 1.57837 | 1.48108 | 3.5262 | 76.46 | -0.2154 | -0.0534 | 0.1619 | 966.0021 | 0.144942 | -401.817725 | -401.809843 | -401.808899 | -401.849439 | 31.783 | CC1(C)N=C2OC3C2C13 | CC1(C)N=C2OC3C2C31 | false | CC1(C)CC2CC3C2C31 | C1N=C2OC3C1C23 | 123.155 | 33.367 | 0.8219 | 2 | 0 |
2,566 | 4.7288 | 2.23463 | 1.70378 | 1.8095 | 57.87 | -0.2607 | -0.0465 | 0.2142 | 708.9615 | 0.088496 | -323.320574 | -323.31376 | -323.312816 | -323.351197 | 24.471 | O=CC1(CN1)C#C | C#CC1(C=O)CN1 | false | CCC1(CC)CC1 | C1CN1 | 95.101 | 25.6307 | -0.8395 | 2 | 1 |
34,591 | 4.42093 | 1.06493 | 0.93231 | 5.068 | 77.15 | -0.2366 | -0.0478 | 0.1888 | 1,230.2465 | 0.125551 | -396.932547 | -396.924751 | -396.923807 | -396.965108 | 29.508 | N#CC1=NCC2(CC2)N1 | N#CC1=NCC2(CC2)N1 | true | CCC1CCC2(CC2)C1 | C1=NCC2(CC2)N1 | 121.143 | 33.0157 | 0.04428 | 3 | 1 |
116,700 | 7.02421 | 0.57064 | 0.56196 | 2.8118 | 90.53 | -0.2418 | 0.0224 | 0.2642 | 2,064.9294 | 0.192403 | -404.337324 | -404.327045 | -404.3261 | -404.373872 | 36.476 | COC=NC1CC(C)C1 | COC=NC1CC(C)C1 | true | CCCCC1CC(C)C1 | C1CCC1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
96,939 | 3.27158 | 1.16401 | 1.05529 | 2.2515 | 82.15 | -0.244 | 0.031 | 0.275 | 1,250.74 | 0.170719 | -403.134771 | -403.125831 | -403.124886 | -403.168873 | 32.925 | CN=C1OC2C(C)CC12 | CN=C1OC2C(C)CC12 | true | CCC1CC2C(C)CC12 | N=C1OC2CCC12 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
60,518 | 2.71911 | 1.02899 | 0.9537 | 0.6581 | 69.28 | -0.2536 | -0.102 | 0.1516 | 1,296.5259 | 0.132417 | -458.955111 | -458.94552 | -458.944576 | -458.99103 | 32.878 | CC(C1CO1)C(=O)C=O | CC(C(=O)C=O)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
130,017 | 5.48234 | 1.35057 | 1.08543 | 4.0868 | 67.38 | -0.2131 | -0.0061 | 0.2069 | 1,008.3362 | 0.093905 | -445.117542 | -445.110728 | -445.109784 | -445.148426 | 26.287 | NC1=NC2=NNN=C2N1 | Nc1nc2n[nH]nc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2n[nH]nc2[nH]1 | 124.107 | 30.4468 | -0.7368 | 4 | 3 |
11,856 | 5.91078 | 1.06102 | 1.00231 | 1.9242 | 75.74 | -0.2565 | 0.0776 | 0.3341 | 1,235.1454 | 0.17625 | -348.980009 | -348.971687 | -348.970743 | -349.012996 | 31.337 | CCC1CC2(CO2)C1 | CCC1CC2(CO2)C1 | true | CCC1CC2(CC2)C1 | C1CC2(C1)CO2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
11,679 | 3.51218 | 1.76535 | 1.48085 | 1.3991 | 60.64 | -0.257 | 0.064 | 0.3211 | 876.8573 | 0.129919 | -420.800538 | -420.793199 | -420.792254 | -420.832131 | 28.208 | OCC12CC(O1)C2O | OCC12CC(O1)C2O | true | CCC12CC(C1)C2C | C1C2CC1O2 | 116.116 | 25.3136 | -1.1191 | 3 | 2 |
60,674 | 1.89603 | 1.57154 | 1.24231 | 2.1837 | 69.01 | -0.2765 | -0.0579 | 0.2186 | 1,090.2877 | 0.121182 | -437.876879 | -437.867488 | -437.866544 | -437.911803 | 32.557 | CC(C=O)(C#N)C1CO1 | CC(C#N)(C=O)C1CO1 | false | CCC(C)(CC)C1CC1 | C1CO1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
51,365 | 4.18517 | 0.95062 | 0.88366 | 4.5144 | 76.24 | -0.2137 | -0.0116 | 0.2021 | 1,323.4856 | 0.146544 | -401.854589 | -401.846504 | -401.84556 | -401.888694 | 30.484 | O=CCC1C2C3NC3C12 | O=CCC1C2C3NC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1NC21 | 123.155 | 31.8627 | -0.2084 | 2 | 1 |
22,392 | 3.69834 | 0.82479 | 0.78083 | 1.973 | 79.29 | -0.2348 | 0.0168 | 0.2516 | 1,537.1834 | 0.16877 | -440.228652 | -440.218649 | -440.217704 | -440.265513 | 35.084 | CC(CC1CCO1)=NO | CC(CC1CCO1)=NO | true | CCC(C)CC1CCC1 | C1COC1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
113,700 | 2.8986 | 0.99921 | 0.93365 | 3.1236 | 78.43 | -0.2476 | 0.0635 | 0.3112 | 1,386.8535 | 0.191978 | -441.451714 | -441.441163 | -441.440219 | -441.487313 | 39.533 | CC(C)(O)C1NC1CO | CC(C)(O)C1NC1CO | true | CCC1CC1C(C)(C)C | C1CN1 | 131.175 | 34.0953 | -0.91 | 3 | 3 |
61,325 | 6.98971 | 0.58484 | 0.5516 | 2.2764 | 77.61 | -0.3005 | -0.0575 | 0.2429 | 1,818.7426 | 0.08782 | -415.596016 | -415.586851 | -415.585907 | -415.631053 | 31.166 | OC(CC#CC#N)C#N | N#CC#CCC(O)C#N | false | CCCCCC(C)CC | 120.111 | 29.6258 | -0.21204 | 3 | 1 | |
57,388 | 2.61351 | 1.34684 | 1.23391 | 1.4918 | 88.12 | -0.2272 | 0.0766 | 0.3038 | 1,199.0661 | 0.216556 | -368.379214 | -368.369547 | -368.368603 | -368.413019 | 38.157 | CC(C)(C)C12CN1CC2 | CC(C)(C)C12CCN1C2 | false | CC(C)(C)C12CCC1C2 | C1CN2CC12 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
18,947 | 6.80333 | 1.53746 | 1.47424 | 3.0353 | 66.03 | -0.256 | 0.0191 | 0.2751 | 838.2485 | 0.10878 | -341.49266 | -341.486696 | -341.485751 | -341.522781 | 23.034 | N#CC1C2C3CN2C13 | N#CC1C2C3CN2C13 | true | CCC1C2C3CC2C13 | C1C2C3CN2C13 | 106.128 | 26.875 | -0.17762 | 2 | 0 |
110,354 | 2.9234 | 1.05993 | 0.93579 | 1.5656 | 85.86 | -0.2418 | 0.0707 | 0.3125 | 1,399.1966 | 0.20505 | -388.263222 | -388.253464 | -388.25252 | -388.297688 | 37.273 | CCC1C2C1C(O)C2C | CCC1C2C(C)C(O)C12 | false | CCC1C2C(C)C(C)C12 | C1CC2CC12 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
62,098 | 3.61382 | 0.69841 | 0.62723 | 3.6642 | 70.44 | -0.2493 | -0.022 | 0.2272 | 1,716.5443 | 0.144937 | -476.26639 | -476.256132 | -476.255187 | -476.303124 | 35.628 | NC(=O)C(O)CCC=O | NC(=O)C(O)CCC=O | true | CCCCC(C)C(C)C | 131.131 | 30.4992 | -1.1883 | 3 | 2 | |
106,703 | 2.54836 | 1.41302 | 1.16624 | 1.685 | 86.12 | -0.2243 | 0.0843 | 0.3085 | 1,195.2602 | 0.193718 | -367.161842 | -367.152794 | -367.15185 | -367.195357 | 35.145 | CCC12CC1(C)N1CC21 | CCC12CC1(C)N1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1N1CC21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
81,050 | 2.43869 | 1.47308 | 1.16385 | 4.4988 | 76.49 | -0.2426 | -0.0228 | 0.2197 | 1,136.6866 | 0.156464 | -422.975027 | -422.965893 | -422.964949 | -423.009605 | 33.593 | CC1C2CC1(O2)C(C)=O | CC(=O)C12CC(O1)C2C | false | CC(C)C12CC(C1)C2C | C1C2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
75,540 | 2.09514 | 1.67343 | 1.20409 | 1.0616 | 88.14 | -0.2333 | 0.029 | 0.2624 | 1,177.4182 | 0.204957 | -388.314224 | -388.304588 | -388.303644 | -388.347932 | 37.556 | CC1=CCCOC1(C)C | CC1=CCCOC1(C)C | true | CC1CCCCC1(C)C | C1=CCOCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
61,927 | 2.50833 | 1.08189 | 0.89864 | 2.8163 | 75.71 | -0.2459 | 0.0021 | 0.248 | 1,348.9534 | 0.158516 | -419.178426 | -419.168835 | -419.16789 | -419.214182 | 34.097 | CC(OCC#N)C1CN1 | CC(OCC#N)C1CN1 | true | CCCCC(C)C1CC1 | C1CN1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
74,149 | 2.70357 | 1.54069 | 1.07188 | 4.7065 | 84.1 | -0.2236 | -0.0256 | 0.1981 | 1,137.981 | 0.147643 | -401.967184 | -401.958997 | -401.958053 | -401.999771 | 31.691 | CC1=CC(=N)OC11CC1 | CC1=CC(=N)OC12CC2 | false | CC1CC(C)C2(CC2)C1 | N=C1C=CC2(CC2)O1 | 123.155 | 34.5337 | 1.47277 | 2 | 1 |
110,742 | 2.61338 | 1.26234 | 1.0729 | 1.8684 | 74.11 | -0.2452 | 0.0106 | 0.2558 | 1,207.2316 | 0.146105 | -439.051817 | -439.042889 | -439.041945 | -439.085691 | 33.257 | CCC1C2OC(=N)C12O | CCC1C2OC(=N)C12O | true | CCC1C2CC(C)C12C | N=C1OC2CC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
69,990 | 2.95633 | 1.6899 | 1.59003 | 1.7636 | 76.72 | -0.2345 | 0.0735 | 0.308 | 962.0994 | 0.174144 | -403.131055 | -403.12396 | -403.123016 | -403.162031 | 29.877 | CC12NC1C1CCC2O1 | CC12NC1C1CCC2O1 | true | CC12CC1C1CCC2C1 | C1CC2OC1C1NC21 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
87,504 | 2.96095 | 1.38683 | 1.13585 | 1.804 | 75.93 | -0.2521 | 0.0629 | 0.315 | 1,111.0427 | 0.158902 | -422.940921 | -422.932793 | -422.931849 | -422.973211 | 32.561 | OC1CC11C2CC1C2O | OC1C2CC1C21CC1O | false | CC1C2CC1C21CC1C | C1C2CC1C21CC1 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
85,528 | 2.46163 | 1.65641 | 1.11727 | 4.0115 | 75.84 | -0.2304 | 0.0591 | 0.2895 | 1,109.9453 | 0.162031 | -419.250636 | -419.242559 | -419.241615 | -419.283096 | 31.823 | CC1NC(=O)NC2CC12 | CC1NC(=O)NC2CC12 | true | CC1CC(C)C2CC2C1 | O=C1NCC2CC2N1 | 126.159 | 33.0244 | 0.0762 | 1 | 2 |
100,217 | 2.63445 | 1.13881 | 0.97275 | 5.6616 | 76.29 | -0.2787 | 0.004 | 0.2827 | 1,273.9709 | 0.146335 | -398.153631 | -398.143527 | -398.142583 | -398.188656 | 36.102 | CCC(N)(CC#N)C#N | CCC(N)(C#N)CC#N | false | CCCC(C)(CC)CC | 123.159 | 33.0524 | 0.53116 | 3 | 1 | |
39,833 | 2.86728 | 1.7683 | 1.38689 | 3.0913 | 74.7 | -0.2327 | 0.0597 | 0.2924 | 966.9951 | 0.149612 | -401.886501 | -401.879634 | -401.878689 | -401.917544 | 28.515 | C1C2C3NC3C3(CO3)C12 | C1C2C3NC3C3(CO3)C12 | true | C1C2C3CC3C3(CC3)C12 | C1C2C3NC3C3(CO3)C12 | 123.155 | 30.9917 | -0.2545 | 2 | 1 |
52,355 | 11.9072 | 0.43732 | 0.43282 | 1.2161 | 78.7 | -0.2973 | -0.0543 | 0.243 | 2,290.264 | 0.099262 | -436.69136 | -436.682077 | -436.681133 | -436.727448 | 30.558 | O=COCCC#CC#N | N#CC#CCCOC=O | false | CCCCCCCCC | 123.111 | 30.022 | 0.07648 | 3 | 0 | |
126,953 | 4.98352 | 0.80714 | 0.70645 | 2.3662 | 80.82 | -0.18 | 0.0491 | 0.2291 | 1,606.4979 | 0.160859 | -415.403498 | -415.393896 | -415.392952 | -415.438416 | 34.91 | CCNC1=NNC(N)=C1 | CCNc1cc(N)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.163 | 37.1638 | 0.4237 | 3 | 3 |
94,104 | 4.19069 | 0.84572 | 0.79266 | 3.0949 | 78.59 | -0.2539 | 0.0191 | 0.273 | 1,506.2721 | 0.170463 | -440.291759 | -440.282366 | -440.281422 | -440.327751 | 33.397 | CC1CC(CO1)OC=N | CC1CC(OC=N)CO1 | false | CCCC1CCC(C)C1 | C1CCOC1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
63,759 | 2.94463 | 1.39729 | 1.17102 | 1.3801 | 85.54 | -0.2275 | 0.0291 | 0.2566 | 1,132.1768 | 0.168877 | -365.93695 | -365.927901 | -365.926957 | -365.969906 | 35.587 | CC1(C)CC2C(C#C)N12 | C#CC1C2CC(C)(C)N12 | false | CCC1C2CC(C)(C)C12 | C1CN2CC12 | 121.183 | 36.944 | 0.8547 | 1 | 0 |
22,209 | 1.99242 | 1.46786 | 0.8902 | 6.2196 | 81.65 | -0.1812 | -0.0435 | 0.1378 | 1,253.543 | 0.122217 | -433.99277 | -433.983351 | -433.982407 | -434.026898 | 35.2 | NC(=[NH2+])C(CC#C)=N[O-] | C#CCC(=N[O-])C(N)=[NH2+] | false | CCCC(CC)C(C)C | 125.131 | 35.3718 | -1.9352 | 2 | 2 | |
117,526 | 2.40541 | 1.06064 | 0.77732 | 2.4538 | 73.86 | -0.2681 | -0.0396 | 0.2285 | 1,470.277 | 0.143961 | -439.104942 | -439.094373 | -439.093429 | -439.142111 | 35.373 | COCC(C#N)C(C)=O | COCC(C#N)C(C)=O | true | CCCC(CC)C(C)C | 127.143 | 31.66 | 0.36158 | 3 | 0 | |
19,796 | 2.947 | 2.66968 | 1.86047 | 1.1836 | 66.05 | -0.2262 | 0.058 | 0.2843 | 763.3422 | 0.144095 | -363.80998 | -363.803427 | -363.802483 | -363.840294 | 26.684 | OC1C2CC2N2CC12 | OC1C2CC2N2CC12 | true | CC1C2CC2C2CC12 | C1C2CC2N2CC12 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
96,218 | 2.79569 | 1.35553 | 0.96602 | 3.9378 | 80.39 | -0.2529 | -0.061 | 0.1919 | 1,214.0667 | 0.160519 | -423.063955 | -423.055766 | -423.054822 | -423.096677 | 31.707 | OC1CCCC=C1C=O | O=CC1=CCCCC1O | false | CCC1CCCCC1C | C1=CCCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
2,027 | 6.56132 | 1.82095 | 1.75114 | 1.5529 | 64.82 | -0.2227 | 0.0868 | 0.3096 | 795.7389 | 0.147643 | -309.691365 | -309.684336 | -309.683392 | -309.7224 | 26.682 | CC1CC2(CC2)O1 | CC1CC2(CC2)O1 | true | CC1CC2(CC2)C1 | C1CC2(CC2)O1 | 98.145 | 27.129 | 1.3278 | 1 | 0 |
23,363 | 2.78997 | 1.22819 | 0.88323 | 3.055 | 75.06 | -0.249 | -0.0474 | 0.2016 | 1,284.7976 | 0.133879 | -455.102023 | -455.092624 | -455.09168 | -455.136925 | 33.256 | CC(=NO)C(=O)N1CC1 | CC(=NO)C(=O)N1CC1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 128.131 | 31.4755 | -0.3213 | 3 | 1 |
126,943 | 3.38063 | 1.06201 | 0.82255 | 3.8823 | 79.08 | -0.2108 | 0.0343 | 0.2451 | 1,409.7268 | 0.16074 | -415.417093 | -415.407677 | -415.406733 | -415.452302 | 32.965 | CCNC1=NC=NN1C | CCNc1ncnn1C | false | CCCC1CCCC1C | c1nc[nH]n1 | 126.163 | 35.1667 | 0.2469 | 4 | 1 |
67,183 | 2.97077 | 1.55894 | 1.49515 | 2.2345 | 69.25 | -0.2382 | 0.0228 | 0.261 | 943.0296 | 0.125777 | -437.859073 | -437.85212 | -437.851176 | -437.890178 | 28.116 | OC12C3CC1C(=N)OC23 | N=C1OC2C3CC1C32O | false | CC1CC2C3CC1C23C | N=C1OC2C3CC1C32 | 125.127 | 29.1465 | -0.25673 | 3 | 2 |
78,818 | 3.72328 | 1.29871 | 1.14499 | 3.3646 | 76.04 | -0.2576 | 0.0284 | 0.286 | 1,085.1785 | 0.136988 | -380.817068 | -380.809577 | -380.808633 | -380.848987 | 29.005 | CC1C2C3C(C2C#N)N13 | CC1C2C(C#N)C3C2N13 | false | CCC1C2C(C)C3C1C23 | C1C2CN3C1C23 | 120.155 | 31.47 | 0.21088 | 2 | 0 |
125,595 | 3.11812 | 1.3947 | 0.97008 | 5.2197 | 77.17 | -0.219 | -0.0394 | 0.1797 | 1,159.3056 | 0.126095 | -434.12106 | -434.112996 | -434.112052 | -434.153288 | 31.26 | CC1=NNC(=O)C=C1N | Cc1n[nH]c(=O)cc1N | false | CC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 125.131 | 34.0071 | -0.33948 | 3 | 2 |
14,542 | 4.93456 | 1.6084 | 1.46477 | 1.7993 | 64.1 | -0.2326 | 0.0207 | 0.2533 | 856.2965 | 0.105354 | -382.445497 | -382.438328 | -382.437384 | -382.476526 | 27.628 | OC1(C#C)C2COC12 | C#CC1(O)C2COC21 | false | CCC1(C)C2CCC21 | C1OC2CC12 | 110.112 | 27.0128 | -0.6207 | 2 | 1 |
18,981 | 4.09713 | 2.1377 | 1.73393 | 2.2176 | 70.27 | -0.2286 | 0.0721 | 0.3007 | 798.3166 | 0.156909 | -347.752117 | -347.746121 | -347.745177 | -347.7819 | 25.098 | C1CC2C3OC2C3C1 | C1CC2C3OC2C3C1 | true | C1CC2C3CC2C3C1 | C1CC2C3OC2C3C1 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
115,422 | 4.46991 | 0.92262 | 0.85784 | 0.296 | 78.41 | -0.2604 | 0.0501 | 0.3105 | 1,387.8402 | 0.158299 | -422.995703 | -422.986442 | -422.985498 | -423.030229 | 33.651 | COC1CC(CO1)C#C | C#CC1COC(OC)C1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 126.155 | 33.689 | 0.6286 | 2 | 0 |
5,694 | 4.77697 | 2.07493 | 1.48168 | 1.5175 | 67.28 | -0.1758 | 0.0367 | 0.2126 | 812.4951 | 0.122559 | -362.677774 | -362.671658 | -362.670714 | -362.707919 | 23.979 | C1CC2=C(N1)OC=C2 | c1cc2c(o1)NCC2 | false | C1CC2CCCC2C1 | c1cc2c(o1)NCC2 | 109.128 | 30.9017 | 1.2476 | 2 | 1 |
5,981 | 2.92344 | 1.32474 | 1.15082 | 1.7351 | 72.3 | -0.2498 | -0.0204 | 0.2295 | 1,152.9098 | 0.173076 | -386.146306 | -386.136147 | -386.135203 | -386.181357 | 35.334 | COCC(C)(C)C=O | COCC(C)(C)C=O | true | CCCC(C)(C)CC | 116.16 | 31.721 | 0.8579 | 2 | 0 | |
103,033 | 2.38561 | 1.78644 | 1.20434 | 3.1277 | 73.32 | -0.2577 | 0.0126 | 0.2703 | 1,039.7705 | 0.136005 | -417.931139 | -417.922954 | -417.92201 | -417.964 | 30.513 | COC1(C#N)C2CC1N2 | COC1(C#N)C2CC1N2 | true | CCC1(CC)C2CC1C2 | C1C2CC1N2 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
71,604 | 2.17135 | 1.97022 | 1.69619 | 2.1805 | 70.84 | -0.2283 | 0.0531 | 0.2814 | 926.5762 | 0.148079 | -439.018854 | -439.011132 | -439.010188 | -439.05049 | 30.782 | CC12NC3C1OCC23O | CC12NC3C1OCC32O | false | CC12CCC3C1CC32C | C1OC2C3NC2C13 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
81,672 | 2.52003 | 1.64651 | 1.51949 | 3.5252 | 67.06 | -0.2362 | -0.01 | 0.2263 | 951.065 | 0.136321 | -458.970219 | -458.962627 | -458.961683 | -459.002385 | 29.579 | OC1C2CC(=O)CC1O2 | O=C1CC2OC(C1)C2O | false | CC1CC2CC(C1)C2C | O=C1CC2CC(C1)O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
123,224 | 10.57803 | 0.38761 | 0.38229 | 3.0152 | 85.75 | -0.253 | -0.0247 | 0.2283 | 2,833.3723 | 0.202248 | -425.434146 | -425.422629 | -425.421685 | -425.473166 | 38.602 | CCCCOCCC=O | CCCCOCCC=O | true | CCCCCCCCC | 130.187 | 36.408 | 1.3921 | 2 | 0 | |
53,085 | 3.87423 | 0.93956 | 0.7634 | 4.4752 | 82.12 | -0.2454 | -0.053 | 0.1924 | 1,449.2846 | 0.111854 | -420.657447 | -420.648822 | -420.647877 | -420.692971 | 29.861 | CC#CC1=CCOC1=O | CC#CC1=CCOC1=O | true | CCCC1CCCC1C | O=C1C=CCO1 | 122.123 | 32.492 | 0.4929 | 2 | 0 |
55,722 | 2.51103 | 1.2268 | 1.03864 | 3.4707 | 75.49 | -0.2439 | 0.0395 | 0.2834 | 1,217.3309 | 0.134668 | -417.99552 | -417.986194 | -417.98525 | -418.029906 | 35.018 | NC(=O)NC1(CC1)C#C | C#CC1(NC(N)=O)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 124.143 | 33.5171 | -0.1795 | 1 | 2 |
119,626 | 3.91016 | 0.93003 | 0.85156 | 1.3405 | 78.37 | -0.2269 | 0.0821 | 0.309 | 1,422.4967 | 0.182868 | -424.212405 | -424.203393 | -424.202449 | -424.246483 | 33.985 | OCCC12CC1CCO2 | OCCC12CC1CCO2 | true | CCCC12CCCC1C2 | C1CC2CC2O1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
33,871 | 4.02948 | 1.31658 | 1.17285 | 4.9225 | 76.17 | -0.2574 | 0.0118 | 0.2692 | 1,057.4033 | 0.137989 | -380.843454 | -380.836291 | -380.835347 | -380.874898 | 28.643 | N#CC12CN1C1CC1C2 | N#CC12CC3CC3N1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2N2CC12 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
127,432 | 2.64681 | 1.31995 | 0.89057 | 2.3751 | 81.11 | -0.2496 | -0.0597 | 0.1899 | 1,276.5263 | 0.135572 | -418.049958 | -418.040883 | -418.039939 | -418.084512 | 31.54 | CN1N=C(C)C=C1C=O | Cc1cc(C=O)n(C)n1 | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 124.143 | 33.3325 | 0.54102 | 3 | 0 |
51,652 | 3.62993 | 1.10938 | 1.05805 | 4.0143 | 75.78 | -0.2282 | 0.0243 | 0.2525 | 1,194.4679 | 0.161452 | -419.211988 | -419.203888 | -419.202944 | -419.245218 | 30.756 | O=CNC1CC2CN2C1 | O=CNC1CC2CN2C1 | true | CCCC1CC2CC2C1 | C1CC2CN2C1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
80,367 | 2.33328 | 1.69939 | 1.19438 | 2.7365 | 75.67 | -0.2449 | 0.0174 | 0.2623 | 1,069.4782 | 0.147888 | -398.082934 | -398.074251 | -398.073307 | -398.115885 | 33.038 | CC1C2N1CC2(N)C#N | CC1C2N1CC2(N)C#N | true | CCC1(C)CC2C(C)C21 | C1CN2CC12 | 123.159 | 32.4874 | -0.70622 | 3 | 1 |
62,920 | 2.77787 | 1.7684 | 1.61805 | 1.6774 | 70.23 | -0.2405 | 0.0042 | 0.2447 | 920.9442 | 0.148914 | -439.079685 | -439.07214 | -439.071196 | -439.111062 | 30.544 | CC1(O)C2CC1N=CO2 | CC1(O)C2CC1OC=N2 | false | CC1(C)C2CCCC1C2 | C1=NC2CC(C2)O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
22,382 | 4.03157 | 1.07402 | 0.95454 | 1.1071 | 78.86 | -0.2427 | 0.0027 | 0.2454 | 1,263.8108 | 0.159501 | -419.165418 | -419.156922 | -419.155978 | -419.198324 | 33.031 | CC12CC(CC1N2)=NO | CC12CC(=NO)CC1N2 | false | CCC1CC2CC2(C)C1 | N=C1CC2NC2C1 | 126.159 | 33.7842 | 0.3409 | 3 | 2 |
46,054 | 4.1861 | 0.96338 | 0.82211 | 3.1862 | 80.06 | -0.2363 | -0.0137 | 0.2226 | 1,394.518 | 0.171261 | -403.151831 | -403.143447 | -403.142503 | -403.185367 | 32.012 | O=C1CCC(C1)N1CC1 | O=C1CCC(N2CC2)C1 | false | CC1CCC(C2CC2)C1 | O=C1CCC(N2CC2)C1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
131,028 | 2.9238 | 1.69648 | 1.07356 | 3.6649 | 65.63 | -0.2722 | -0.1172 | 0.155 | 1,000.1557 | 0.078257 | -468.838188 | -468.831137 | -468.830193 | -468.870529 | 25.046 | O=CN1N=CC=NC1=O | O=Cn1nccnc1=O | false | CCC1CCCCC1C | O=c1nccn[nH]1 | 125.087 | 28.4405 | -1.3234 | 5 | 0 |
32,662 | 2.16355 | 1.60839 | 0.99825 | 2.508 | 78.15 | -0.1963 | 0.0512 | 0.2475 | 1,225.3417 | 0.160023 | -419.244889 | -419.235668 | -419.234724 | -419.279738 | 32.897 | CCN1C=CN=C1OC | CCn1ccnc1OC | false | CCC1CCCC1CC | c1c[nH]cn1 | 126.159 | 34.453 | 0.9116 | 3 | 0 |
113,601 | 3.48441 | 0.71894 | 0.62945 | 4.6895 | 85.5 | -0.2817 | -0.0575 | 0.2242 | 1,723.0139 | 0.122656 | -400.717165 | -400.707934 | -400.70699 | -400.752335 | 32.213 | CCC1OC1C#CC#N | CCC1OC1C#CC#N | true | CCCCC1CC1CC | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
105,060 | 2.52225 | 1.34612 | 1.15573 | 2.1369 | 81.82 | -0.233 | 0.0733 | 0.3063 | 1,204.7069 | 0.19216 | -404.292136 | -404.282245 | -404.281301 | -404.327183 | 37.283 | COC1(CC1)C1(C)CN1 | COC1(C2(C)CN2)CC1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CN1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
72,451 | 2.31245 | 2.13075 | 1.49857 | 1.7033 | 76.39 | -0.2274 | 0.0809 | 0.3083 | 949.8585 | 0.174739 | -403.136832 | -403.129842 | -403.128898 | -403.167577 | 30.247 | OC12CCC(C1)C1NC21 | OC12CCC(C1)C1NC12 | false | CC12CCC(C1)C1CC12 | C1CC2CC1C1NC21 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
7,223 | 5.18091 | 1.17285 | 0.96757 | 4.1048 | 59.65 | -0.2667 | -0.1076 | 0.1592 | 1,117.1782 | 0.092012 | -398.642317 | -398.633623 | -398.632679 | -398.677024 | 28.666 | CC(=O)C(=O)CC#N | CC(=O)C(=O)CC#N | true | CCCC(C)C(C)C | 111.1 | 25.918 | 0.05818 | 3 | 0 | |
36,343 | 5.09491 | 0.82375 | 0.7816 | 2.1153 | 82.4 | -0.2563 | 0.0516 | 0.3078 | 1,496.7049 | 0.157194 | -385.827563 | -385.818547 | -385.817602 | -385.86194 | 33.711 | C#CCC1OC11CCC1 | C#CCC1OC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CO2 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
124,185 | 4.45102 | 0.76829 | 0.69905 | 3.247 | 78.14 | -0.2511 | -0.0106 | 0.2405 | 1,596.8353 | 0.12363 | -400.718291 | -400.709402 | -400.708458 | -400.75479 | 30.361 | CC#CCC1=CON=C1 | CC#CCc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 121.139 | 33.657 | 1.2404 | 2 | 0 |
46,852 | 2.29277 | 1.85307 | 1.28182 | 4.7913 | 73.73 | -0.2327 | -0.0476 | 0.1851 | 1,008.9649 | 0.138141 | -418.001808 | -417.99407 | -417.993126 | -418.034542 | 29.384 | N=C1NCC2CC2C1=O | N=C1NCC2CC2C1=O | true | CC1CCC2CC2C1C | N=C1NCC2CC2C1=O | 124.143 | 32.3334 | -0.22793 | 2 | 2 |
73,008 | 2.68742 | 1.48443 | 1.16742 | 1.779 | 82.99 | -0.2229 | 0.0734 | 0.2964 | 1,145.7098 | 0.182334 | -387.036543 | -387.027984 | -387.02704 | -387.069567 | 33.048 | CC12COC1C21CCC1 | CC12COC1C21CCC1 | true | CC12CCC1C21CCC1 | C1CC2(C1)C1COC12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
71,912 | 3.03578 | 1.6413 | 1.59456 | 1.255 | 80.09 | -0.2512 | 0.076 | 0.3272 | 961.8179 | 0.186287 | -387.105539 | -387.09865 | -387.097706 | -387.13612 | 30.278 | OC12CC3CC(C1)C3C2 | OC12CC3CC(C1)C3C2 | true | CC12CC3CC(C1)C3C2 | C1C2CC3CC1C3C2 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
4,126 | 3.83782 | 1.64542 | 1.3016 | 1.1501 | 65.87 | -0.2311 | 0.0128 | 0.2439 | 926.3244 | 0.117434 | -399.717868 | -399.710232 | -399.709288 | -399.749552 | 28.873 | ON=C1CC2CC12O | ON=C1CC2CC12O | true | CCC1CC2CC12C | N=C1CC2CC12 | 113.116 | 26.8953 | -0.0287 | 3 | 2 |
12,717 | 2.97581 | 2.30361 | 1.76376 | 3.6887 | 66.8 | -0.2331 | 0.0215 | 0.2546 | 805.7572 | 0.130819 | -379.89095 | -379.883679 | -379.882734 | -379.922129 | 27.714 | CC12OCC1NC2=N | CC12OCC1NC2=N | true | CC1CC2CCC12C | N=C1NC2COC12 | 112.132 | 29.0074 | -0.27563 | 2 | 2 |
59,173 | 2.46638 | 1.35809 | 1.08855 | 1.4776 | 82.03 | -0.2271 | 0.0731 | 0.3003 | 1,228.6569 | 0.193031 | -404.298851 | -404.289021 | -404.288076 | -404.333354 | 36.793 | CC(O)C1C2CC(C)N12 | CC(O)C1C2CC(C)N21 | false | CC(C)C1C2CC(C)C21 | C1CN2CC12 | 127.187 | 35.1748 | 0.2122 | 2 | 1 |
35,269 | 3.10772 | 1.0027 | 0.87147 | 1.769 | 82.5 | -0.2397 | 0.0523 | 0.2919 | 1,389.1375 | 0.156819 | -385.809335 | -385.800183 | -385.799239 | -385.84429 | 34.287 | C#CC1CC1OC1CC1 | C#CC1CC1OC1CC1 | true | CCC1CC1CC1CC1 | C1CC1OC1CC1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
51,836 | 3.52702 | 1.10411 | 0.87934 | 2.8093 | 67.91 | -0.248 | -0.0488 | 0.1993 | 1,265.3593 | 0.123451 | -475.024516 | -475.016081 | -475.015137 | -475.058582 | 29.804 | N=COC1COCC1=O | N=COC1COCC1=O | true | CCCC1CCCC1C | O=C1CCOC1 | 129.115 | 29.4827 | -0.42203 | 4 | 1 |
132,459 | 3.25783 | 1.39434 | 0.97679 | 0.7089 | 66.61 | -0.203 | -0.0367 | 0.1663 | 1,076.5818 | 0.090443 | -494.095393 | -494.088043 | -494.087099 | -494.127068 | 28.311 | NC1=NC=C(F)NC1=O | Nc1ncc(F)[nH]c1=O | false | CC1CCC(C)C(C)C1 | O=c1cncc[nH]1 | 129.094 | 29.2281 | -0.5088 | 3 | 2 |
131,225 | 3.31326 | 1.27551 | 0.92096 | 4.981 | 71.77 | -0.1897 | -0.0624 | 0.1273 | 1,131.119 | 0.077315 | -468.823892 | -468.816078 | -468.815134 | -468.856296 | 28.561 | OC1=CC2=C(N1)ON=N2 | Oc1cc2nnoc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2nnoc2[nH]1 | 125.087 | 27.8195 | 0.2565 | 4 | 2 |
102,929 | 3.0915 | 0.70536 | 0.60181 | 2.7612 | 86.48 | -0.2488 | -0.0199 | 0.2289 | 1,851.7053 | 0.17872 | -387.075307 | -387.064403 | -387.063459 | -387.112453 | 38.267 | CCC(CCC=O)C#C | C#CC(CC)CCC=O | false | CCCCC(CC)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
6,238 | 2.4977 | 1.90441 | 1.87962 | 1.9976 | 70.81 | -0.2427 | 0.0657 | 0.3085 | 902.7751 | 0.174182 | -386.13141 | -386.122276 | -386.121332 | -386.163863 | 35.583 | CC1(O)CCC1(C)O | CC1(O)CCC1(C)O | true | CC1(C)CCC1(C)C | C1CCC1 | 116.16 | 30.4816 | 0.2822 | 2 | 2 |
60,162 | 2.92247 | 1.01417 | 0.88012 | 2.5208 | 82.78 | -0.2469 | 0.0736 | 0.3205 | 1,443.8185 | 0.203732 | -425.413386 | -425.403293 | -425.402349 | -425.448917 | 38.065 | CC(C)OC1CC(O)C1 | CC(C)OC1CC(O)C1 | true | CC(C)CC1CC(C)C1 | C1CCC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
119,793 | 5.29711 | 0.89206 | 0.82778 | 1.4581 | 78.09 | -0.21 | 0.0592 | 0.2692 | 1,449.1208 | 0.160295 | -419.211838 | -419.203316 | -419.202372 | -419.245692 | 31.955 | CCNC1=NC2CC2O1 | CCNC1=NC2CC2O1 | true | CCCC1CC2CC2C1 | C1=NC2CC2O1 | 126.159 | 34.3897 | 0.123 | 3 | 1 |
91,107 | 2.61573 | 1.72077 | 1.39655 | 0.2016 | 86.86 | -0.2563 | 0.0753 | 0.3316 | 1,056.7162 | 0.210081 | -351.174553 | -351.167062 | -351.166118 | -351.206122 | 31.697 | CC1CC2C3CCC1C23 | CC1CC2C3CCC1C32 | false | CC1CC2C3CCC1C32 | C1CC2C3CCC1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
119,759 | 4.80985 | 0.78399 | 0.70606 | 4.4089 | 75.53 | -0.2348 | -0.0114 | 0.2233 | 1,586.7459 | 0.147606 | -439.117314 | -439.108503 | -439.107559 | -439.151591 | 31.867 | C[NH2+]CC1=CC(=O)O[CH-]1 | C[NH2+]Cc1cc(=O)o[cH-]1 | false | CCCC1CCC(C)C1 | O=c1cc[cH-]o1 | 127.143 | 32.1244 | -0.9481 | 2 | 1 |
117,308 | 4.3356 | 0.7516 | 0.64833 | 4.4054 | 76.72 | -0.2465 | 0.0082 | 0.2547 | 1,747.7509 | 0.157407 | -456.398112 | -456.387561 | -456.386617 | -456.435719 | 35.944 | CCOC(=O)NC(C)=N | CCOC(=O)NC(C)=N | true | CCCC(C)CC(C)C | 130.147 | 33.5584 | 0.72967 | 3 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.