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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
103,182 | 1.88965 | 1.44396 | 1.29815 | 1.0408 | 88.58 | -0.2377 | 0.0747 | 0.3124 | 1,242.5385 | 0.226547 | -389.482712 | -389.471914 | -389.47097 | -389.517755 | 40.747 | COC1(C)C(C)CC1C | COC1(C)C(C)CC1C | true | CCC1(C)C(C)CC1C | C1CCC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
67,953 | 2.34681 | 1.71069 | 1.2815 | 1.862 | 74.76 | -0.2373 | -0.0265 | 0.2108 | 1,050.7989 | 0.158705 | -423.049419 | -423.041222 | -423.040278 | -423.082283 | 31.769 | CC12CC(=O)C1CCO2 | CC12CC(=O)C1CCO2 | true | CC1CC2(C)CCCC12 | O=C1CC2OCCC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
16,536 | 2.82911 | 2.20833 | 1.54423 | 2.8036 | 71.4 | -0.2325 | -0.017 | 0.2155 | 883.8442 | 0.153832 | -347.80129 | -347.793685 | -347.79274 | -347.833491 | 28.595 | CC1C2CCC2C1=O | CC1C(=O)C2CCC12 | false | CC1C(C)C2CCC12 | O=C1CC2CCC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
20,769 | 3.33737 | 1.75811 | 1.16824 | 4.218 | 62.86 | -0.248 | 0.0011 | 0.2491 | 977.354 | 0.118323 | -399.792645 | -399.78472 | -399.783775 | -399.825494 | 27.859 | CC1=NOC=C1CO | Cc1nocc1CO | false | CCC1CCCC1C | c1cnoc1 | 113.116 | 27.1628 | 0.47532 | 3 | 1 |
44,078 | 3.74715 | 1.45638 | 1.20872 | 2.9188 | 77.2 | -0.2503 | 0.0236 | 0.2738 | 1,043.4615 | 0.14926 | -401.917427 | -401.91031 | -401.909365 | -401.948897 | 28.745 | N=C1OC23CCC2CC13 | N=C1OC23CCC2CC13 | true | CC1CC23CCC2CC13 | N=C1OC23CCC2CC13 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
59,701 | 2.13564 | 1.37147 | 0.91325 | 3.8708 | 79.74 | -0.2354 | -0.0117 | 0.2236 | 1,313.5071 | 0.180815 | -424.224214 | -424.214472 | -424.213527 | -424.259062 | 36.008 | CC(O)C1CCC1C=O | CC(O)C1CCC1C=O | true | CCC1CCC1C(C)C | C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
63,585 | 3.04933 | 1.27991 | 1.09384 | 1.2882 | 78.88 | -0.2405 | 0.082 | 0.3225 | 1,200.5124 | 0.18158 | -424.215617 | -424.206396 | -424.205452 | -424.249713 | 34.582 | CC1(C)CC11COCO1 | CC1(C)CC12COCO2 | false | CC1(C)CC12CCCC2 | C1OCC2(CC2)O1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
18,397 | 2.99744 | 1.99527 | 1.35751 | 0.163 | 81.18 | -0.2559 | 0.086 | 0.3419 | 986.1662 | 0.204053 | -313.079656 | -313.072346 | -313.071402 | -313.110685 | 30.19 | C1C2CCCCCC12 | C1CCC2CC2CC1 | false | C1CCC2CC2CC1 | C1CCC2CC2CC1 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
6,846 | 3.12035 | 1.7841 | 1.54569 | 0.1441 | 82.47 | -0.2352 | 0.0332 | 0.2684 | 969.7418 | 0.201366 | -313.099736 | -313.091536 | -313.090592 | -313.131387 | 33.036 | CC1(C)CCC=CC1 | CC1(C)CC=CCC1 | false | CC1(C)CCCCC1 | C1=CCCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
20,917 | 5.17189 | 1.39558 | 1.19236 | 2.6842 | 67.36 | -0.2734 | -0.0151 | 0.2583 | 1,036.8102 | 0.131115 | -376.10792 | -376.099821 | -376.098877 | -376.142111 | 27.557 | CCN1N=NC(C)=N1 | CCn1nnc(C)n1 | false | CCC1CCC(C)C1 | c1nn[nH]n1 | 112.136 | 28.228 | 0.00142 | 4 | 0 |
128,274 | 6.63675 | 0.90265 | 0.80364 | 2.2806 | 69.41 | -0.2257 | 0.024 | 0.2497 | 1,403.6891 | 0.12448 | -471.203765 | -471.194843 | -471.193899 | -471.237871 | 30.874 | CNC1=NC(OC)=NO1 | CNc1nc(OC)no1 | false | CCC1CCC(CC)C1 | c1ncon1 | 129.119 | 30.3967 | 0.1199 | 5 | 1 |
126,928 | 3.36739 | 1.03703 | 0.80596 | 5.7709 | 79.7 | -0.2101 | 0.0201 | 0.2303 | 1,427.2695 | 0.159973 | -415.384638 | -415.37528 | -415.374335 | -415.419508 | 33.207 | CCNC1=CN=NN1C | CCNc1cnnn1C | false | CCCC1CCCC1C | c1c[nH]nn1 | 126.163 | 35.1667 | 0.2469 | 4 | 1 |
103,717 | 2.93684 | 1.19304 | 0.99814 | 4.1904 | 77.54 | -0.2275 | 0.0129 | 0.2403 | 1,241.053 | 0.156847 | -419.190914 | -419.180835 | -419.179891 | -419.225473 | 37.062 | CNC1(C)CC1(O)C#N | CNC1(C)CC1(O)C#N | true | CCC1(C)CC1(C)CC | C1CC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
47,294 | 3.14851 | 1.30551 | 1.00177 | 1.7057 | 70.84 | -0.2512 | 0.0028 | 0.254 | 1,151.4841 | 0.138212 | -455.182943 | -455.174859 | -455.173915 | -455.216119 | 30.178 | N=C1CNC(=O)CCO1 | N=C1CNC(=O)CCO1 | true | CC1CCCC(C)CC1 | N=C1CNC(=O)CCO1 | 128.131 | 31.3054 | -0.49983 | 3 | 2 |
108,094 | 2.60226 | 1.54939 | 1.27051 | 0.3728 | 68.08 | -0.2153 | 0.0638 | 0.2791 | 1,044.4512 | 0.134283 | -458.86376 | -458.855598 | -458.854654 | -458.89647 | 31.02 | COC12CC3OC1C23O | COC12CC3OC1C32O | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
38,051 | 3.47861 | 1.71922 | 1.47453 | 1.425 | 78.65 | -0.225 | 0.0104 | 0.2354 | 938.911 | 0.162217 | -385.84904 | -385.842362 | -385.841418 | -385.879988 | 28.061 | C1C2C=CC11CCOC21 | C1=CC23CCOC2C1C3 | false | C1CC2C3CCC2(C1)C3 | C1=CC23CCOC2C1C3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
108,046 | 3.70088 | 1.37322 | 1.2487 | 0.7953 | 77.94 | -0.2102 | 0.0612 | 0.2714 | 1,087.9796 | 0.17165 | -403.08228 | -403.074519 | -403.073575 | -403.114492 | 30.802 | CCC12CN3CC(O1)C23 | CCC12CN3CC(O1)C32 | false | CCC12CC3CC(C1)C32 | C1C2OC3CN1C23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
38,911 | 3.83415 | 1.55826 | 1.21704 | 3.2505 | 73.56 | -0.2152 | 0.0084 | 0.2236 | 1,003.9426 | 0.139376 | -418.000949 | -417.994258 | -417.993313 | -418.032019 | 26.431 | C1CN2CC3OC3C2=N1 | C1CN2CC3OC3C2=N1 | true | C1CC2CC3CC3C2C1 | C1CN2CC3OC3C2=N1 | 124.143 | 32.536 | -0.5185 | 3 | 0 |
30,822 | 2.32725 | 1.37554 | 0.91299 | 0.7342 | 77.11 | -0.1743 | 0.0407 | 0.215 | 1,289.9368 | 0.148474 | -435.311615 | -435.302237 | -435.301293 | -435.345948 | 34.522 | CCC1=C(N)N=C(N)O1 | CCc1oc(N)nc1N | false | CCC1CC(C)CC1C | c1cocn1 | 127.147 | 34.7058 | 0.4014 | 4 | 2 |
113,972 | 3.60028 | 0.68787 | 0.61987 | 4.3603 | 84.73 | -0.234 | 0.0248 | 0.2588 | 1,827.7008 | 0.181914 | -383.258208 | -383.248057 | -383.247112 | -383.294585 | 36.243 | CCC1CC1NCC#N | CCC1CC1NCC#N | true | CCCCC1CC1CC | C1CC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
76,814 | 2.80118 | 1.56874 | 1.31551 | 3.3056 | 80.44 | -0.2038 | 0.0454 | 0.2492 | 1,050.5959 | 0.170734 | -402.985694 | -402.97753 | -402.976585 | -403.017852 | 32.628 | CC1C(O)C2N3CC12C3 | CC1C(O)C2N3CC12C3 | true | CC1C(C)C23CC(C2)C13 | C1CC23CN(C2)C13 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
119,033 | 2.10583 | 1.52254 | 1.05101 | 4.0777 | 71.65 | -0.2696 | 0.0229 | 0.2925 | 1,167.361 | 0.146052 | -439.072916 | -439.063428 | -439.062484 | -439.107684 | 34.007 | OCCC1(CC#N)CO1 | N#CCC1(CCO)CO1 | false | CCCC1(CCC)CC1 | C1CO1 | 127.143 | 30.6158 | 0.05148 | 3 | 1 |
27,349 | 1.96294 | 1.77608 | 0.94334 | 4.7503 | 79.79 | -0.2257 | -0.0279 | 0.1978 | 1,220.2635 | 0.135441 | -421.895976 | -421.887458 | -421.886514 | -421.929113 | 31.535 | CC1=CC(=O)C=C(C)O1 | Cc1cc(=O)cc(C)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccocc1 | 124.139 | 34.452 | 1.25664 | 2 | 0 |
98,593 | 3.05019 | 1.06471 | 1.02474 | 5.076 | 71.64 | -0.2273 | 0.0083 | 0.2356 | 1,262.1729 | 0.146731 | -476.233254 | -476.223854 | -476.22291 | -476.267976 | 34.35 | CNC(=O)C1C(O)C1O | CNC(=O)C1C(O)C1O | true | CCC(C)C1C(C)C1C | C1CC1 | 131.131 | 29.5703 | -1.916 | 3 | 3 |
120,982 | 4.9436 | 0.79961 | 0.75377 | 2.0398 | 83.62 | -0.2114 | 0.0759 | 0.2873 | 1,597.7149 | 0.194052 | -404.296585 | -404.287525 | -404.28658 | -404.330953 | 33.767 | CCCN1CC2OCC12 | CCCN1CC2OCC21 | false | CCCC1CC2CCC12 | C1OC2CNC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
87,696 | 3.12192 | 1.16178 | 0.97004 | 3.9708 | 80.48 | -0.2228 | 0.0235 | 0.2463 | 1,287.3136 | 0.157515 | -419.179834 | -419.170277 | -419.169333 | -419.214644 | 34.04 | CC1OC11CN(C)C1=N | CC1OC12CN(C)C2=N | false | CC1CC2(CC2C)C1C | N=C1NCC12CO2 | 126.159 | 33.6347 | 0.06657 | 2 | 1 |
84,203 | 3.78707 | 1.06435 | 0.83954 | 4.5602 | 79.4 | -0.233 | -0.058 | 0.175 | 1,303.4174 | 0.123806 | -437.952826 | -437.944304 | -437.94336 | -437.986401 | 30.32 | CN1C=C(CC1=O)C=O | CN1C=C(C=O)CC1=O | false | CCC1CC(C)C(C)C1 | O=C1CC=CN1 | 125.127 | 31.534 | -0.0687 | 2 | 0 |
109,043 | 3.04846 | 1.28727 | 1.04494 | 1.9904 | 76.46 | -0.2441 | -0.0065 | 0.2377 | 1,194.8435 | 0.159219 | -423.014014 | -423.005467 | -423.004523 | -423.047444 | 32.497 | CCC1=CC2OC2C1O | CCC1=CC2OC2C1O | true | CCC1CC2CC2C1C | C1=CC2OC2C1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
126,134 | 4.61119 | 1.03666 | 0.85529 | 4.8474 | 70.96 | -0.2699 | -0.0594 | 0.2105 | 1,301.12 | 0.12473 | -434.108975 | -434.100702 | -434.099757 | -434.142722 | 29.28 | CCC(=O)N1C=NN=C1 | CCC(=O)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 125.131 | 30.9395 | 0.3283 | 4 | 0 |
5,476 | 3.40893 | 1.93794 | 1.23698 | 3.5848 | 70.76 | -0.202 | -0.0309 | 0.1711 | 909.9111 | 0.109122 | -378.775519 | -378.768347 | -378.767402 | -378.806737 | 26.994 | NC1=C(NC=C1)C=O | Nc1cc[nH]c1C=O | false | CCC1CCCC1C | c1cc[nH]c1 | 110.116 | 30.5926 | 0.4094 | 2 | 2 |
677 | 5.709 | 4.53256 | 3.23119 | 1.8302 | 52.03 | -0.2561 | 0.0972 | 0.3533 | 469.3823 | 0.12194 | -270.430832 | -270.425853 | -270.424909 | -270.458919 | 19.278 | C1CC2OC2C1 | C1CC2OC2C1 | true | C1CC2CC2C1 | C1CC2OC2C1 | 84.118 | 22.512 | 0.9377 | 1 | 0 |
67,117 | 2.67669 | 2.12838 | 1.77301 | 1.4869 | 63.57 | -0.2283 | 0.061 | 0.2893 | 814.6603 | 0.112404 | -457.626555 | -457.620034 | -457.61909 | -457.657064 | 26.692 | OC12C3OC11COC2C31 | OC12C3OCC14OC2C34 | false | CC12C3CCC14CC2C34 | C1OC2C3C4OC13C24 | 126.111 | 25.7838 | -1.1027 | 3 | 1 |
112,735 | 2.42434 | 1.20164 | 1.01655 | 1.3311 | 74.96 | -0.2394 | 0.0677 | 0.307 | 1,285.373 | 0.179295 | -461.339401 | -461.329025 | -461.328081 | -461.37428 | 38.447 | COC1CC(O)C1(C)O | COC1CC(O)C1(C)O | true | CCC1CC(C)C1(C)C | C1CCC1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
21,860 | 3.41782 | 2.34528 | 1.39087 | 2.4955 | 66.15 | -0.2039 | -0.0386 | 0.1653 | 813.7676 | 0.098238 | -394.788955 | -394.782547 | -394.781603 | -394.819391 | 24.873 | OC1=CC=NNC1=N | N=c1[nH]nccc1O | false | CC1CCCCC1C | N=c1cccn[nH]1 | 111.104 | 26.1072 | -0.40523 | 3 | 3 |
128,799 | 6.67813 | 0.8106 | 0.73018 | 2.7143 | 71.91 | -0.2069 | 0.027 | 0.2339 | 1,523.0863 | 0.13743 | -451.343569 | -451.334555 | -451.33361 | -451.378344 | 31.84 | COCC1=NC(N)=NN1 | COCc1nc(N)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 128.135 | 31.5081 | -0.4667 | 4 | 2 |
38,257 | 2.9121 | 1.59949 | 1.30172 | 0.3456 | 89.35 | -0.2655 | 0.0899 | 0.3554 | 1,083.2839 | 0.210239 | -351.125727 | -351.118604 | -351.11766 | -351.156715 | 31.106 | C1C2CC11CCCCC21 | C1CCC23CC(C2)C3C1 | false | C1CCC23CC(C2)C3C1 | C1CCC23CC(C2)C3C1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
81,584 | 3.41549 | 1.18731 | 1.02615 | 1.0577 | 87.13 | -0.2208 | 0.0958 | 0.3166 | 1,263.9786 | 0.195199 | -367.122227 | -367.113888 | -367.112944 | -367.15538 | 32.996 | CC1C2CC1C2N1CC1 | CC1C2CC1C2N1CC1 | true | CC1C2CC1C2C1CC1 | C1C2CC1C2N1CC1 | 123.199 | 36.122 | 0.9564 | 1 | 0 |
90,886 | 2.39833 | 1.95015 | 1.43983 | 1.1264 | 77.13 | -0.2283 | 0.0655 | 0.2939 | 983.1816 | 0.172068 | -403.112431 | -403.104542 | -403.103598 | -403.14421 | 31.976 | CC12CC3C1N3CC2O | CC12CC3C1N3CC2O | true | CC1CC2C3CC1(C)C23 | C1CN2C3CC1C32 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
101,152 | 3.96544 | 0.89227 | 0.77097 | 1.5967 | 74 | -0.2387 | -0.0016 | 0.2371 | 1,458.7412 | 0.158781 | -460.151349 | -460.14211 | -460.141166 | -460.186288 | 33.396 | OCC(O)C1=CCOC1 | OCC(O)C1=CCOC1 | true | CCC(C)C1CCCC1 | C1=CCOC1 | 130.143 | 31.9946 | -0.7038 | 3 | 2 |
76,203 | 2.18431 | 1.41376 | 1.17695 | 3.1277 | 79.07 | -0.2372 | 0.0603 | 0.2975 | 1,187.9645 | 0.180139 | -424.189808 | -424.17996 | -424.179015 | -424.224074 | 36.562 | CC1C(C)(O)C11COC1 | CC1C(C)(O)C12COC2 | false | CC1C(C)(C)C12CCC2 | C1CC12COC2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
88,673 | 2.882 | 1.08165 | 0.98456 | 3.0486 | 83.73 | -0.222 | 0.0782 | 0.3002 | 1,337.2969 | 0.191962 | -404.30484 | -404.29505 | -404.294106 | -404.339377 | 37.483 | CC1(C)CN1C1CC1O | CC1(C)CN1C1CC1O | true | CC1CC1C1CC1(C)C | C1CC1N1CC1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
81,666 | 3.46742 | 1.29467 | 1.21576 | 4.5403 | 74.82 | -0.2584 | 0.0117 | 0.2701 | 1,099.765 | 0.160782 | -423.061997 | -423.054357 | -423.053413 | -423.093942 | 30.371 | CC1C2CC1OC(=O)C2 | CC1C2CC(=O)OC1C2 | false | CC1CC2CC(C1)C2C | O=C1CC2CC(C2)O1 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
61,551 | 2.83186 | 1.01268 | 0.83647 | 3.0937 | 76.98 | -0.2464 | -0.0202 | 0.2262 | 1,416.8446 | 0.168693 | -440.270265 | -440.260488 | -440.259543 | -440.305678 | 35.43 | CC(=O)C(O)CN1CC1 | CC(=O)C(O)CN1CC1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
127,602 | 3.35941 | 1.46121 | 1.02498 | 5.0221 | 73.78 | -0.2387 | -0.0543 | 0.1844 | 1,099.6848 | 0.11388 | -450.174273 | -450.16606 | -450.165116 | -450.20707 | 30.125 | CN1N=CC(N)=NC1=O | Cn1ncc(N)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1nccn[nH]1 | 126.119 | 31.6854 | -1.2425 | 5 | 1 |
7,658 | 3.03258 | 2.14701 | 1.50845 | 1.5519 | 74.98 | -0.2512 | 0.081 | 0.3322 | 907.2052 | 0.176718 | -348.943292 | -348.935095 | -348.934151 | -348.975353 | 32.137 | CC1(C)C2CC1C2O | CC1(C)C2CC1C2O | true | CC1C2CC1C2(C)C | C1C2CC1C2 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
105,096 | 2.32392 | 1.37007 | 1.17756 | 1.1423 | 79.32 | -0.2476 | 0.0876 | 0.3353 | 1,194.9157 | 0.180096 | -424.181113 | -424.171424 | -424.17048 | -424.215584 | 36.098 | COC1(CC1)C1OC1C | COC1(C2OC2C)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
65,534 | 2.8187 | 1.59831 | 1.36059 | 4.5523 | 78.71 | -0.249 | 0.029 | 0.278 | 1,014.3848 | 0.161483 | -382.051054 | -382.043383 | -382.042439 | -382.082789 | 30.794 | CC1(CC2CN1C2)C#N | CC1(C#N)CC2CN1C2 | false | CCC1(C)CC2CC1C2 | C1CN2CC1C2 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
72,052 | 2.47455 | 1.65022 | 1.2768 | 3.2497 | 78.94 | -0.2334 | 0.0103 | 0.2437 | 1,033.4409 | 0.13742 | -380.82427 | -380.816624 | -380.81568 | -380.856313 | 29.66 | CC12NC3CC1C23C#N | CC12NC3CC1C32C#N | false | CCC12C3CC1C2(C)C3 | C1C2NC3C1C23 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
113,539 | 2.32288 | 1.1801 | 1.12683 | 2.921 | 79.07 | -0.2351 | 0.0666 | 0.3017 | 1,255.254 | 0.181042 | -424.187147 | -424.17754 | -424.176596 | -424.22183 | 35.463 | CC1OCC11CC1CO | CC1OCC12CC2CO | false | CCC1CC12CCC2C | C1CC12COC2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
74,948 | 2.94989 | 1.47403 | 1.30454 | 1.8626 | 83.01 | -0.2282 | 0.0179 | 0.2461 | 1,087.3295 | 0.185482 | -387.116852 | -387.109177 | -387.108233 | -387.148705 | 31.127 | CC1=CC2CC(CO2)C1 | CC1=CC2CC(CO2)C1 | true | CC1CC2CCC(C1)C2 | C1=CC2CC(C1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
92,520 | 2.4097 | 1.76354 | 1.37385 | 2.4544 | 67.64 | -0.2404 | -0.0441 | 0.1962 | 987.8454 | 0.135629 | -458.955642 | -458.94769 | -458.946746 | -458.988665 | 29.409 | CC1OC2COC2C1=O | CC1OC2COC2C1=O | true | CC1CC2CCC2C1C | O=C1COC2COC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
27,799 | 2.11857 | 1.82066 | 0.98514 | 4.8668 | 68.49 | -0.2562 | -0.0544 | 0.2018 | 1,118.6174 | 0.101009 | -473.909825 | -473.902122 | -473.901177 | -473.942317 | 28.471 | CC1=CC(O)=NC(=O)O1 | Cc1cc(O)nc(=O)o1 | false | CC1CC(C)CC(C)C1 | O=c1nccco1 | 127.099 | 29.1748 | 0.04882 | 4 | 1 |
124,299 | 5.04333 | 0.94189 | 0.80263 | 5.1999 | 67.66 | -0.2695 | -0.0371 | 0.2324 | 1,349.7513 | 0.110302 | -453.945733 | -453.937173 | -453.936229 | -453.980905 | 29.507 | CC(=O)CC1=CN=NO1 | CC(=O)Cc1cnno1 | false | CC(C)CC1CCCC1 | c1conn1 | 126.115 | 28.683 | 0.2011 | 4 | 0 |
19,707 | 5.48884 | 1.81267 | 1.64312 | 0.3636 | 67.89 | -0.215 | 0.0877 | 0.3027 | 822.3903 | 0.143658 | -363.783056 | -363.776768 | -363.775824 | -363.813107 | 25.448 | CN1C2C3COC2C13 | CN1C2C3COC2C31 | false | CC1C2C3CCC2C13 | C1OC2C3NC2C13 | 111.144 | 28.569 | -0.3024 | 2 | 0 |
95,408 | 2.78114 | 1.14336 | 0.88591 | 1.203 | 88.15 | -0.2274 | 0.027 | 0.2544 | 1,386.1569 | 0.206707 | -388.312003 | -388.302656 | -388.301712 | -388.345701 | 36.511 | CC1=CCCC(O)CC1 | CC1=CCCC(O)CC1 | true | CC1CCCC(C)CC1 | C1=CCCCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
45,562 | 3.27114 | 1.37941 | 1.19261 | 4.0425 | 71.35 | -0.2409 | 0.0363 | 0.2772 | 1,066.0651 | 0.151189 | -439.13898 | -439.131585 | -439.130641 | -439.172013 | 28.314 | O=C1CC2COCC2N1 | O=C1CC2COCC2N1 | true | CC1CC2CCCC2C1 | O=C1CC2COCC2N1 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
77,409 | 2.57129 | 1.60759 | 1.34759 | 2.0411 | 75.46 | -0.2302 | 0.0605 | 0.2907 | 1,033.7195 | 0.158288 | -422.974263 | -422.965681 | -422.964737 | -423.006711 | 33.867 | CC12C3CC3C1(O)C2O | CC12C3CC3C1(O)C2O | true | CC1C2(C)C3CC3C12C | C1C2C1C1CC21 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
37,144 | 3.35565 | 1.70417 | 1.69577 | 1.3727 | 62.45 | -0.2553 | 0.0462 | 0.3015 | 847.5174 | 0.11321 | -457.666988 | -457.660614 | -457.65967 | -457.697586 | 25.493 | C1OCC23OC12C1OC31 | C1OCC23OC12C1OC13 | false | C1CC23CC2(C1)C1CC13 | C1OCC23OC12C1OC13 | 126.111 | 26.027 | -0.6946 | 3 | 0 |
122,288 | 4.55039 | 0.77478 | 0.74601 | 2.6247 | 84 | -0.2251 | 0.0814 | 0.3065 | 1,635.5342 | 0.194079 | -404.260303 | -404.251083 | -404.250139 | -404.295509 | 33.93 | CCOCC12CN(C1)C2 | CCOCC12CN(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CN1C2 | 127.187 | 35.366 | 0.3385 | 2 | 0 |
132,643 | 3.19402 | 1.36673 | 0.95773 | 3.7437 | 69.43 | -0.2002 | -0.0105 | 0.1897 | 1,109.5683 | 0.101674 | -478.04122 | -478.033653 | -478.032708 | -478.072944 | 29.612 | NC1=NC(F)=CC=C1O | Nc1nc(F)ccc1O | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
47,144 | 3.37582 | 1.35196 | 1.0433 | 4.6342 | 77.5 | -0.2286 | -0.0292 | 0.1994 | 1,133.2897 | 0.138523 | -418.032006 | -418.024194 | -418.02325 | -418.064607 | 29.461 | O=C1NCC=C1C1CN1 | O=C1NCC=C1C1CN1 | true | CC1CCCC1C1CC1 | O=C1NCC=C1C1CN1 | 124.143 | 32.8834 | -0.9856 | 2 | 2 |
42,324 | 2.65895 | 1.44094 | 1.19657 | 4.0928 | 62.67 | -0.2772 | -0.0946 | 0.1827 | 1,039.6439 | 0.100415 | -473.82768 | -473.819443 | -473.818499 | -473.86177 | 28.031 | O=C(C#N)C1OCCO1 | N#CC(=O)C1OCCO1 | false | CCC(C)C1CCCC1 | C1COCO1 | 127.099 | 26.312 | -0.54802 | 4 | 0 |
110,512 | 2.57636 | 1.52691 | 1.23378 | 1.0815 | 82.6 | -0.238 | 0.0927 | 0.3307 | 1,128.1662 | 0.182062 | -387.03805 | -387.029428 | -387.028484 | -387.071184 | 33.337 | COC1C2C3CC1(C)C23 | COC1C2C3CC1(C)C32 | false | CCC1C2C3CC1(C)C32 | C1C2CC3C1C23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
15,970 | 2.95497 | 1.79866 | 1.29444 | 2.8697 | 72.69 | -0.2443 | -0.0238 | 0.2205 | 976.8136 | 0.153039 | -347.787591 | -347.77967 | -347.778726 | -347.820874 | 29.181 | O=CC1CCC11CC1 | O=CC1CCC12CC2 | false | CCC1CCC12CC2 | C1CC2(C1)CC2 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
124,390 | 3.25664 | 1.23175 | 0.95337 | 4.7556 | 75.64 | -0.2524 | 0.0027 | 0.255 | 1,197.9684 | 0.124555 | -396.896944 | -396.888523 | -396.887579 | -396.931162 | 30.689 | CC(C#C)C1=CN=NN1 | C#CC(C)c1cnn[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 121.143 | 33.6307 | 0.5414 | 2 | 1 |
88,825 | 2.90131 | 1.13793 | 0.9142 | 1.1795 | 90.27 | -0.219 | 0.08 | 0.2989 | 1,394.2846 | 0.216861 | -368.376953 | -368.36715 | -368.366206 | -368.411855 | 37.128 | CC1CN1C1CCC1C | CC1CCC1N1CC1C | false | CC1CCC1C1CC1C | C1CC(N2CC2)C1 | 125.215 | 38.354 | 1.489 | 1 | 0 |
59,611 | 2.87301 | 1.21056 | 1.11208 | 5.1194 | 70.86 | -0.2896 | 0.044 | 0.3336 | 1,191.4489 | 0.15923 | -460.225919 | -460.217009 | -460.216064 | -460.260102 | 32.434 | CC(C)C1COC(=O)O1 | CC(C)C1COC(=O)O1 | true | CC1CCC(C(C)C)C1 | O=C1OCCO1 | 130.143 | 31.059 | 1.1778 | 3 | 0 |
31,132 | 1.97321 | 1.65922 | 0.96684 | 1.3747 | 83.04 | -0.1705 | 0.0592 | 0.2298 | 1,251.5981 | 0.171871 | -399.360185 | -399.350074 | -399.34913 | -399.395179 | 37.214 | CCC1=C(N)NC=C1N | CCc1c(N)c[nH]c1N | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 125.175 | 38.9955 | 0.7415 | 2 | 3 |
96,461 | 2.07208 | 1.76282 | 1.22437 | 1.7268 | 84.51 | -0.2567 | 0.0644 | 0.3211 | 1,134.849 | 0.208386 | -388.292173 | -388.28363 | -388.282686 | -388.324711 | 34.618 | OC1CCCCC2CC12 | OC1CCCCC2CC12 | true | CC1CCCCC2CC12 | C1CCC2CC2CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
24,000 | 3.33679 | 1.42521 | 1.01149 | 2.3491 | 89.13 | -0.1938 | 0.0065 | 0.2004 | 1,131.8193 | 0.125414 | -363.587992 | -363.580306 | -363.579362 | -363.620435 | 29.285 | C#CC1=CC=C2CCN12 | C#Cc1ccc2n1CC2 | false | CCC1CCC2CCC12 | c1cc2n(c1)CC2 | 117.151 | 36.071 | 1.0255 | 1 | 0 |
54,423 | 2.60971 | 1.46106 | 1.17619 | 2.6913 | 73.31 | -0.2392 | 0.0182 | 0.2574 | 1,098.9528 | 0.14654 | -439.086143 | -439.077166 | -439.076222 | -439.119766 | 33.633 | CC12CC1(CO2)C(N)=O | CC12CC1(C(N)=O)CO2 | false | CC(C)C12CCC1(C)C2 | C1OC2CC12 | 127.143 | 30.6014 | -0.3493 | 2 | 1 |
116,657 | 1.85524 | 1.12314 | 0.7496 | 2.3686 | 85.18 | -0.2399 | 0.0242 | 0.2641 | 1,557.4922 | 0.166984 | -403.107938 | -403.097019 | -403.096075 | -403.144821 | 38.108 | COC=NC(C)CC#C | C#CCC(C)N=COC | false | CCCCC(C)CCC | 125.171 | 38.413 | 1.0729 | 2 | 0 | |
111,819 | 2.2713 | 1.57019 | 1.116 | 3.6767 | 80.27 | -0.2349 | 0.0341 | 0.269 | 1,168.187 | 0.171747 | -403.16147 | -403.152769 | -403.151825 | -403.195519 | 32.25 | CCN1C2CCC2C1=O | CCN1C(=O)C2CCC21 | false | CCC1C(C)C2CCC12 | O=C1NC2CCC12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
93,738 | 3.21604 | 1.18968 | 1.11656 | 3.5128 | 72.11 | -0.2378 | -0.0288 | 0.2089 | 1,180.3911 | 0.156396 | -460.181288 | -460.171833 | -460.170889 | -460.215966 | 34.177 | CC1COC(C)(O1)C=O | CC1COC(C)(C=O)O1 | false | CCC1(C)CCC(C)C1 | C1COCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
111,289 | 3.21751 | 1.18082 | 1.02242 | 1.9072 | 78.44 | -0.2452 | 0.0786 | 0.3238 | 1,269.0717 | 0.180837 | -424.200542 | -424.191042 | -424.190098 | -424.234543 | 35.911 | CCC1C2OC2(C)C1O | CCC1C(O)C2(C)OC12 | false | CCC1C(C)C2(C)CC12 | C1CC2OC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
45,871 | 2.11963 | 1.7886 | 1.2997 | 1.7066 | 67.99 | -0.244 | -0.0472 | 0.1968 | 993.4166 | 0.099894 | -436.662998 | -436.655 | -436.654056 | -436.696234 | 28.902 | O=C1CN=COC1C#C | C#CC1OC=NCC1=O | false | CCC1CCCCC1C | O=C1CN=COC1 | 123.111 | 32.072 | -0.3842 | 3 | 0 |
5,627 | 3.17436 | 1.92857 | 1.21802 | 0.9932 | 67.15 | -0.206 | 0.031 | 0.2369 | 972.3897 | 0.130271 | -383.758312 | -383.750417 | -383.749473 | -383.790638 | 28.555 | COC1=COC=C1C | COc1cocc1C | false | CCC1CCCC1C | c1ccoc1 | 112.128 | 29.997 | 1.59662 | 2 | 0 |
38,942 | 3.05834 | 1.80894 | 1.5572 | 1.8393 | 72.62 | -0.2352 | 0.0807 | 0.316 | 916.024 | 0.163369 | -423.005072 | -422.998699 | -422.997755 | -423.035494 | 27.173 | C1C2OC3C2CCOC13 | C1CC2C3CC(O1)C2O3 | false | C1CC2CC3CC2C3C1 | C1CC2C3CC(O1)C2O3 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
120,814 | 2.63 | 0.93032 | 0.76706 | 5.0013 | 76.86 | -0.2537 | 0.0235 | 0.2772 | 1,493.8567 | 0.158805 | -419.181576 | -419.172122 | -419.171178 | -419.217083 | 33.942 | OCCN1CC1CC#N | N#CCC1CN1CCO | false | CCCC1CC1CCC | C1CN1 | 126.159 | 32.6768 | -0.42342 | 3 | 1 |
34,720 | 3.53233 | 1.42489 | 1.39563 | 0.761 | 83.36 | -0.2498 | 0.0557 | 0.3055 | 1,011.0243 | 0.162069 | -348.735328 | -348.728365 | -348.727421 | -348.766391 | 29.416 | C#CC1C2C3CC1CC23 | C#CC1C2CC3C(C2)C13 | false | CCC1C2CC3C(C2)C13 | C1C2CC3C1C3C2 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
15,963 | 3.26102 | 1.88402 | 1.38452 | 2.8294 | 65.43 | -0.2505 | 0.0143 | 0.2647 | 890.4946 | 0.118719 | -362.636997 | -362.629721 | -362.628777 | -362.66892 | 26.723 | N#CC1COC11CC1 | N#CC1COC12CC2 | false | CCC1CCC12CC2 | C1CC2(CC2)O1 | 109.128 | 27.02 | 0.68898 | 2 | 0 |
69,491 | 2.8975 | 1.38797 | 1.27287 | 1.0576 | 81.46 | -0.2377 | 0.0804 | 0.3181 | 1,112.4984 | 0.1827 | -387.073152 | -387.064793 | -387.063849 | -387.105279 | 34.28 | CC12CC1CC1(O)CC21 | CC12CC1CC1(O)CC12 | false | CC12CC3CC3(C)C1C2 | C1C2CC2C2CC12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
102,925 | 2.54718 | 0.87264 | 0.70952 | 2.2433 | 70.43 | -0.2654 | -0.0477 | 0.2177 | 1,538.2874 | 0.134034 | -455.136375 | -455.126471 | -455.125527 | -455.172757 | 33.8 | OCC(NCC#N)C=O | N#CCNC(C=O)CO | false | CCCCC(CC)CC | 128.131 | 30.5535 | -1.34062 | 4 | 2 | |
768 | 9.67915 | 3.70809 | 2.6898 | 1.525 | 43.82 | -0.2181 | 0.006 | 0.2241 | 451.4203 | 0.076571 | -297.530335 | -297.525359 | -297.524415 | -297.558364 | 18.02 | NC1=NNN=C1 | Nc1cn[nH]n1 | false | CC1CCCC1 | c1cn[nH]n1 | 84.082 | 20.7951 | -0.6131 | 3 | 2 |
36,208 | 3.85333 | 1.09172 | 1.01611 | 3.899 | 81.19 | -0.2369 | -0.004 | 0.233 | 1,211.809 | 0.149568 | -364.796947 | -364.789393 | -364.788449 | -364.829706 | 29.303 | N#CCC1=CC2CC1C2 | N#CCC1=CC2CC1C2 | true | CCCC1CC2CC1C2 | C1=CC2CC1C2 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
20,596 | 3.4048 | 1.79921 | 1.20302 | 5.61 | 63.51 | -0.2375 | 0.0078 | 0.2453 | 958.6324 | 0.119365 | -395.980279 | -395.97225 | -395.971306 | -396.013612 | 27.748 | CC1=C(CO)NN=N1 | Cc1nn[nH]c1CO | false | CCC1CCCC1C | c1c[nH]nn1 | 113.12 | 27.0425 | -0.39458 | 3 | 2 |
6,247 | 4.83599 | 1.26215 | 1.00092 | 3.5836 | 65.23 | -0.2567 | -0.0466 | 0.2101 | 1,074.2116 | 0.095279 | -394.799402 | -394.79129 | -394.790346 | -394.832238 | 29.253 | NC(=O)NC(=N)C#C | C#CC(=N)NC(N)=O | false | CCC(C)CC(C)C | 111.104 | 29.2788 | -0.73483 | 2 | 3 | |
5,786 | 6.30481 | 1.51368 | 1.34836 | 0.2887 | 63.61 | -0.2357 | 0.0029 | 0.2386 | 888.5019 | 0.109112 | -378.714238 | -378.707859 | -378.706915 | -378.745486 | 23.598 | C1CN1C1=COC=N1 | c1nc(N2CC2)co1 | false | C1CCC(C2CC2)C1 | c1nc(N2CC2)co1 | 110.116 | 28.716 | 0.4946 | 3 | 0 |
45,371 | 2.7201 | 1.62322 | 1.43853 | 3.4434 | 73.72 | -0.2378 | -0.015 | 0.2228 | 988.1772 | 0.161984 | -423.068295 | -423.061064 | -423.06012 | -423.100159 | 28.93 | O=C1CC2COC(C2)C1 | O=C1CC2COC(C1)C2 | false | CC1CC2CCC(C1)C2 | O=C1CC2COC(C1)C2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
113,859 | 2.89928 | 1.03916 | 0.84017 | 1.8856 | 79.2 | -0.2409 | 0.0705 | 0.3114 | 1,410.9132 | 0.181705 | -424.171091 | -424.161694 | -424.16075 | -424.206417 | 33.73 | COC1CC1C1COC1 | COC1CC1C1COC1 | true | CCC1CC1C1CCC1 | C1CC1C1COC1 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
77,419 | 1.91209 | 1.61825 | 1.60824 | 1.9174 | 82.26 | -0.2167 | 0.065 | 0.2817 | 1,084.3086 | 0.179651 | -387.017916 | -387.008363 | -387.007419 | -387.05191 | 35.961 | CC1C2(C)C3OC3C12C | CC1C2(C)C3OC3C12C | true | CC1C2(C)C3CC3C12C | C1C2C1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
3,702 | 3.71138 | 3.47428 | 1.81917 | 1.4768 | 55.55 | -0.212 | 0.0121 | 0.224 | 663.9821 | 0.103997 | -336.82739 | -336.820658 | -336.819714 | -336.857867 | 24.145 | CC1=NNN=C1N | Cc1n[nH]nc1N | false | CC1CCCC1C | c1cn[nH]n1 | 98.109 | 25.5321 | -0.30468 | 3 | 2 |
48,783 | 3.6539 | 1.38024 | 1.22375 | 0.8331 | 72.95 | -0.2356 | -0.0425 | 0.193 | 1,031.4198 | 0.137568 | -417.966998 | -417.959825 | -417.958881 | -417.998491 | 28.278 | O=CC12NC1CN1CC21 | O=CC12NC1CN1CC12 | false | CCC12CC1CC1CC12 | C1C2NC2C2CN12 | 124.143 | 31.0797 | -1.4063 | 3 | 1 |
383 | 7.60375 | 2.27643 | 1.85366 | 2.1065 | 43.5 | -0.2878 | -0.0038 | 0.2839 | 617.6379 | 0.084113 | -322.425235 | -322.418738 | -322.417794 | -322.455292 | 22.348 | OCC(O)C#N | N#CC(O)CO | false | CCC(C)CC | 87.078 | 18.7056 | -1.13682 | 3 | 2 | |
126,108 | 7.04573 | 0.67765 | 0.62297 | 3.1591 | 82.12 | -0.2621 | -0.0531 | 0.209 | 1,742.3727 | 0.112718 | -416.787615 | -416.779237 | -416.778293 | -416.822472 | 28.879 | CCC#CC1=NC=NO1 | CCC#Cc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 122.127 | 31.467 | 0.8311 | 3 | 0 |
67,998 | 2.94548 | 1.85285 | 1.3546 | 3.7861 | 69.64 | -0.2364 | 0.0044 | 0.2408 | 945.1601 | 0.124843 | -437.849816 | -437.842827 | -437.841883 | -437.880961 | 27.933 | CC12OC(=N)C3OC1C23 | CC12OC(=N)C3OC1C32 | false | CC1CC2(C)C3CC1C32 | N=C1OC2C3OC1C23 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
30,931 | 2.33658 | 1.36994 | 0.90279 | 4.5423 | 68.87 | -0.2138 | 0.0137 | 0.2275 | 1,243.5008 | 0.123957 | -475.081678 | -475.07286 | -475.071916 | -475.115535 | 31.801 | CC1=C(CO)NC(=O)O1 | Cc1oc(=O)[nH]c1CO | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 129.115 | 29.9885 | -0.23138 | 3 | 2 |
49,603 | 2.96474 | 1.56449 | 1.11441 | 6.3093 | 72.38 | -0.2334 | -0.004 | 0.2293 | 1,054.7306 | 0.125893 | -434.080234 | -434.072631 | -434.071687 | -434.1126 | 28.974 | N=C1NC2CC2N1C=O | N=C1NC2CC2N1C=O | true | CCC1C(C)CC2CC21 | N=C1NC2CC2N1 | 125.131 | 30.9584 | -0.87633 | 2 | 2 |
55,056 | 4.14844 | 0.89487 | 0.82569 | 6.7623 | 71.77 | -0.2504 | -0.0068 | 0.2436 | 1,364.3708 | 0.123806 | -434.076493 | -434.067345 | -434.066401 | -434.111242 | 32.358 | NC(=O)C1CN1CC#N | N#CCN1CC1C(N)=O | false | CCCC1CC1C(C)C | C1CN1 | 125.131 | 30.1684 | -1.32052 | 3 | 1 |
59,980 | 2.8362 | 0.78348 | 0.72339 | 1.3372 | 92.63 | -0.2597 | 0.0672 | 0.3268 | 1,791.3944 | 0.249189 | -390.709023 | -390.696948 | -390.696004 | -390.746603 | 44.556 | CC(C)CC(O)C(C)C | CC(C)CC(O)C(C)C | true | CC(C)CC(C)C(C)C | 130.231 | 40.2998 | 2.0494 | 1 | 1 |
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