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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
30,013 | 3.09477 | 1.56904 | 1.06844 | 1.9895 | 83.92 | -0.1623 | 0.0478 | 0.2102 | 1,127.7115 | 0.162635 | -382.093506 | -382.085443 | -382.084499 | -382.126347 | 30.631 | CN1C=CC2=C1CCN2 | Cn1ccc2c1CCN2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)CCN2 | 122.171 | 37.6067 | 0.9931 | 2 | 1 |
117,906 | 2.11695 | 1.18958 | 0.79308 | 3.0138 | 79.45 | -0.2567 | -0.0592 | 0.1976 | 1,450.3153 | 0.15422 | -422.998729 | -422.987836 | -422.986892 | -423.037157 | 37.394 | CCOC(C)C(=O)C#C | C#CC(=O)C(C)OCC | false | CCCC(C)C(C)CC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
90,049 | 2.91618 | 1.50378 | 1.24294 | 2.0061 | 77.15 | -0.2352 | 0.0635 | 0.2987 | 1,055.3391 | 0.158565 | -422.902411 | -422.894349 | -422.893405 | -422.934392 | 32.625 | OC1CC23CC(O)(C2)C13 | OC1CC23CC(O)(C2)C13 | true | CC1CC23CC(C)(C2)C13 | C1CC23CC(C2)C13 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
128,945 | 7.80074 | 0.77166 | 0.70776 | 1.2334 | 61.77 | -0.2763 | -0.0761 | 0.2002 | 1,427.5413 | 0.077522 | -464.928484 | -464.920766 | -464.919822 | -464.962126 | 26.374 | N#CCNC1=NON=N1 | N#CCNc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 125.091 | 26.1957 | -0.59992 | 6 | 1 |
81,814 | 2.14161 | 1.71579 | 1.16539 | 3.1029 | 78.01 | -0.2351 | 0.0469 | 0.282 | 1,101.9739 | 0.14615 | -401.872136 | -401.863304 | -401.86236 | -401.905309 | 33.998 | CC12NC1C(O)C2C#C | C#CC1C(O)C2NC12C | false | CCC1C(C)C2CC12C | C1CC2NC12 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
52,277 | 4.08786 | 0.8626 | 0.74608 | 2.872 | 72.13 | -0.2494 | -0.0396 | 0.2098 | 1,463.9032 | 0.135075 | -455.124153 | -455.115172 | -455.114228 | -455.159391 | 31.387 | N=COCC1NCC1=O | N=COCC1NCC1=O | true | CCCCC1CCC1C | O=C1CNC1 | 128.131 | 31.5334 | -0.84903 | 4 | 2 |
72,549 | 2.3702 | 1.98946 | 1.48857 | 3.6858 | 75.6 | -0.2332 | 0.0316 | 0.2648 | 963.9827 | 0.162089 | -419.225735 | -419.218223 | -419.217279 | -419.257227 | 30.561 | CC12CC(CN1)OC2=N | CC12CC(CN1)OC2=N | true | CC1CC2CCC1(C)C2 | N=C1OC2CNC1C2 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
21,823 | 6.28439 | 1.4899 | 1.20437 | 6.0318 | 57.4 | -0.2562 | -0.0498 | 0.2064 | 890.2732 | 0.071969 | -430.710275 | -430.703581 | -430.702637 | -430.741946 | 23.236 | O=CNC1=CN=NO1 | O=CNc1cnno1 | false | CCCC1CCCC1 | c1conn1 | 113.076 | 23.9847 | -0.3621 | 4 | 1 |
132,336 | 2.02986 | 1.91182 | 0.98453 | 3.3223 | 57.13 | -0.2594 | -0.0558 | 0.2036 | 1,043.353 | 0.065607 | -533.863052 | -533.856209 | -533.855265 | -533.894642 | 25.408 | OC1=CC(=O)OC(F)=N1 | O=c1cc(O)nc(F)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccnco1 | 131.062 | 24.3958 | -0.1205 | 4 | 1 |
50,239 | 3.90079 | 1.2492 | 1.17928 | 2.8616 | 73.36 | -0.2407 | 0.0174 | 0.2581 | 1,070.0989 | 0.137359 | -417.948004 | -417.940746 | -417.939802 | -417.980646 | 27.805 | O=CN1CC2C1C1CN21 | O=CN1CC2C1C1CN21 | true | CCC1CC2C3CC3C12 | C1NC2C1N1CC21 | 124.143 | 30.84 | -1.1066 | 2 | 0 |
123,314 | 6.10615 | 0.96049 | 0.82994 | 5.392 | 84.32 | -0.2432 | -0.0496 | 0.1936 | 1,272.0655 | 0.076931 | -394.479119 | -394.471448 | -394.470504 | -394.51136 | 28.474 | C#CC1=NN=C(N1)C#C | C#Cc1nnc(C#C)[nH]1 | false | CCC1CCC(CC)C1 | c1nnc[nH]1 | 117.111 | 32.2527 | -0.2327 | 2 | 1 |
75,524 | 2.14476 | 1.66305 | 0.97932 | 3.0654 | 79.96 | -0.2089 | 0.0206 | 0.2295 | 1,209.2485 | 0.162107 | -419.268729 | -419.260185 | -419.25924 | -419.301941 | 32.569 | CC1=CCCNC(=O)N1 | CC1=CCCNC(=O)N1 | true | CC1CCCCC(C)C1 | O=C1NC=CCCN1 | 126.159 | 34.9084 | 0.5931 | 1 | 2 |
122,192 | 3.59584 | 0.76063 | 0.73171 | 0.8962 | 89.96 | -0.2403 | 0.0849 | 0.3252 | 1,745.7062 | 0.227125 | -389.486908 | -389.476243 | -389.475298 | -389.523151 | 39.468 | CCCOC1(C)CCC1 | CCCOC1(C)CCC1 | true | CCCCC1(C)CCC1 | C1CCC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
34,212 | 3.7981 | 1.38563 | 1.36154 | 2.0918 | 82.07 | -0.2354 | 0.0419 | 0.2772 | 1,012.703 | 0.150063 | -364.779159 | -364.772256 | -364.771312 | -364.810129 | 28.939 | C#CC12CC3CC1N2C3 | C#CC12CC3CC1N2C3 | true | CCC12CC3CC1C2C3 | C1C2CC3C1N3C2 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
39,861 | 3.06837 | 1.85757 | 1.51494 | 1.8245 | 78.26 | -0.252 | 0.0923 | 0.3443 | 927.0487 | 0.161848 | -385.832857 | -385.826403 | -385.825459 | -385.863311 | 27.713 | C1OC11C2CC3C2CC13 | C1C2C3CC2C2(CO2)C13 | false | C1C2C3CC2C2(CC2)C13 | C1C2C3CC2C2(CO2)C13 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
2,646 | 19.38515 | 0.84991 | 0.82666 | 0.857 | 72.41 | -0.2467 | 0.0457 | 0.2925 | 1,344.9928 | 0.122228 | -271.330291 | -271.321533 | -271.320589 | -271.365191 | 29.266 | CC#CCCC#C | C#CCCC#CC | false | CCCCCCC | 92.141 | 31.517 | 1.4231 | 0 | 0 | |
118,189 | 4.19431 | 0.64915 | 0.58648 | 6.6221 | 79.72 | -0.2445 | 0.0327 | 0.2772 | 1,912.7276 | 0.193833 | -441.533752 | -441.523393 | -441.522448 | -441.569894 | 37.517 | CCCC([NH3+])CC([O-])=O | CCCC([NH3+])CC(=O)[O-] | false | CCCC(C)CC(C)C | 131.175 | 31.2081 | -1.463 | 2 | 1 | |
88,154 | 2.2665 | 1.4241 | 1.09127 | 1.5864 | 85.15 | -0.244 | 0.0808 | 0.3248 | 1,243.6242 | 0.206059 | -388.28787 | -388.278542 | -388.277598 | -388.322156 | 35.775 | CC1CC11COCC1C | CC1COCC12CC2C | false | CC1CCCC12CC2C | C1CC2(CC2)CO1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
39,310 | 2.74639 | 1.71327 | 1.27854 | 1.8613 | 80.8 | -0.2369 | 0.0781 | 0.315 | 1,048.0441 | 0.186396 | -387.073953 | -387.066704 | -387.06576 | -387.105511 | 29.868 | C1C2CCC3COC3C12 | C1CC2COC2C2CC12 | false | C1CC2CC2C2CCC12 | C1CC2COC2C2CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
96,974 | 4.12208 | 1.08747 | 0.96876 | 2.5791 | 82.35 | -0.2353 | 0.0292 | 0.2644 | 1,297.0833 | 0.170361 | -403.157603 | -403.14862 | -403.147676 | -403.191521 | 33.617 | CN=C1CC2(C)CC2O1 | CN=C1CC2(C)CC2O1 | true | CCC1CC2CC2(C)C1 | N=C1CC2CC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
59,089 | 2.13391 | 1.38631 | 1.11798 | 2.6536 | 77.49 | -0.2322 | -0.0408 | 0.1914 | 1,201.556 | 0.167946 | -440.256141 | -440.245961 | -440.245017 | -440.291114 | 36.772 | CC(O)C1C(C=O)N1C | CC(O)C1C(C=O)N1C | true | CCC1C(C)C1C(C)C | C1CN1 | 129.159 | 33.0838 | -0.7513 | 3 | 1 |
116,891 | 5.60824 | 0.48912 | 0.46565 | 2.6118 | 86.99 | -0.2521 | 0.0319 | 0.284 | 2,414.2597 | 0.178746 | -424.181279 | -424.169727 | -424.168782 | -424.220441 | 39.123 | CCC(O)C#CCOC | CCC(O)C#CCOC | true | CCCCCC(C)CC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
48,506 | 4.97267 | 1.30694 | 1.3045 | 3.151 | 73.52 | -0.2374 | -0.0316 | 0.2058 | 988.3589 | 0.125207 | -400.66684 | -400.660171 | -400.659227 | -400.69811 | 26.094 | O=CC12C3C1C1CC3N21 | O=CC12C3C4CC(C31)N42 | false | CCC12C3C4CC3C1C42 | C1C2C3C4C1N2C34 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
4,156 | 3.30096 | 1.53664 | 1.10991 | 2.751 | 59.26 | -0.2516 | -0.0481 | 0.2035 | 996.7966 | 0.092782 | -435.664361 | -435.656568 | -435.655624 | -435.697324 | 26.8 | ON=C1COC1C=O | O=CC1OCC1=NO | false | CCC1CCC1CC | N=C1COC1 | 115.088 | 25.0255 | -0.5857 | 4 | 1 |
106,390 | 3.32244 | 1.46748 | 1.27376 | 1.0047 | 77.82 | -0.2196 | 0.0812 | 0.3008 | 1,062.6463 | 0.172455 | -403.064165 | -403.056581 | -403.055637 | -403.096104 | 30.815 | COC12CN(C1)C1CC21 | COC12CN(C1)C1CC12 | false | CCC12CC(C1)C1CC12 | C1C2C3CN(C3)C12 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
64,869 | 3.50922 | 0.91432 | 0.824 | 2.5893 | 77.89 | -0.2626 | -0.0405 | 0.2221 | 1,395.7359 | 0.146242 | -401.967017 | -401.957903 | -401.956959 | -402.001431 | 33.095 | CC1(CC(C1)C=O)C#N | CC1(C#N)CC(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
11,246 | 5.20643 | 1.3079 | 1.14877 | 3.9338 | 74.06 | -0.2115 | -0.003 | 0.2085 | 1,053.1127 | 0.143042 | -363.902587 | -363.894794 | -363.89385 | -363.935419 | 28.29 | CC1CN(C=O)C=C1 | CC1C=CN(C=O)C1 | false | CCC1CCC(C)C1 | C1=CNCC1 | 111.144 | 31.074 | 0.6082 | 1 | 0 |
1,116 | 5.68971 | 1.76256 | 1.37597 | 6.0988 | 52.35 | -0.2467 | -0.004 | 0.2427 | 837.6449 | 0.100878 | -377.842223 | -377.834389 | -377.833445 | -377.874949 | 26.787 | CC(=O)NC(N)=O | CC(=O)NC(N)=O | true | CC(C)CC(C)C | 102.093 | 23.4001 | -0.7988 | 2 | 2 | |
101,131 | 3.02676 | 1.18004 | 0.95946 | 1.4698 | 79.17 | -0.2463 | 0.0799 | 0.3261 | 1,305.4613 | 0.180358 | -424.181161 | -424.171595 | -424.170651 | -424.216021 | 35.2 | COC(C)C12CCC1O2 | COC(C)C12CCC1O2 | true | CCC(C)C12CCC1C2 | C1CC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
62,938 | 1.87914 | 1.75743 | 1.48653 | 1.5009 | 88.07 | -0.224 | 0.078 | 0.302 | 1,119.6756 | 0.215606 | -368.379021 | -368.36917 | -368.368226 | -368.412347 | 39.308 | CC1(C)C2CN2C1(C)C | CC1(C)C2CN2C1(C)C | true | CC1(C)C2CC2C1(C)C | C1CN2CC12 | 125.215 | 38.354 | 1.489 | 1 | 0 |
123,917 | 3.49512 | 1.59342 | 1.1359 | 1.4378 | 74.55 | -0.188 | 0.034 | 0.222 | 1,034.5209 | 0.141243 | -414.198198 | -414.19101 | -414.190066 | -414.229585 | 28.731 | C1CNC2=NNC=C2N1 | c1[nH]nc2c1NCCN2 | false | C1CCC2CCCC2C1 | c1[nH]nc2c1NCCN2 | 124.147 | 35.5671 | 0.2471 | 3 | 3 |
132,032 | 2.35521 | 1.83441 | 1.03122 | 5.6943 | 70.82 | -0.1881 | -0.0054 | 0.1827 | 1,048.7232 | 0.101244 | -477.9912 | -477.983259 | -477.982315 | -478.023565 | 29.815 | OC1=C(F)NC=CC1=N | N=c1cc[nH]c(F)c1O | false | CC1CCCC(C)C1C | N=c1cc[nH]cc1 | 128.106 | 28.2702 | 0.33887 | 2 | 3 |
20,825 | 3.27988 | 1.78936 | 1.26076 | 3.4626 | 66.57 | -0.2301 | 0.0075 | 0.2377 | 964.1134 | 0.1314 | -379.923385 | -379.91557 | -379.914625 | -379.955696 | 28.767 | CCC1=CON=C1N | CCc1conc1N | false | CCC1CCCC1C | c1cnoc1 | 112.132 | 30.2934 | 0.8192 | 3 | 1 |
5,909 | 4.01498 | 1.29731 | 1.23789 | 0.6923 | 65.42 | -0.2805 | -0.0055 | 0.275 | 999.079 | 0.117983 | -358.866376 | -358.85767 | -358.856725 | -358.89938 | 31.139 | CC(N)(CC#N)C#N | CC(N)(C#N)CC#N | false | CCCC(C)(C)CC | 109.132 | 28.4354 | 0.14106 | 3 | 1 | |
103,384 | 2.61974 | 1.50367 | 1.24373 | 4.1184 | 72.12 | -0.2435 | -0.0287 | 0.2148 | 1,060.8149 | 0.146717 | -439.049237 | -439.040582 | -439.039638 | -439.082193 | 32.821 | CC1(CO)C2NC2C1=O | CC1(CO)C(=O)C2NC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2NC12 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
119,706 | 3.00084 | 0.93948 | 0.84016 | 1.8393 | 86 | -0.2274 | 0.0749 | 0.3023 | 1,519.2664 | 0.204638 | -388.256515 | -388.246671 | -388.245727 | -388.291574 | 36.613 | CCCC12COC1C2C | CCCC12COC1C2C | true | CCCC12CCC1C2C | C1OC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
2,729 | 15.43624 | 0.78806 | 0.76786 | 2.0048 | 66.16 | -0.2498 | 0.087 | 0.3367 | 1,496.206 | 0.16934 | -348.03123 | -348.021914 | -348.02097 | -348.065825 | 30.719 | COCCCOC | COCCCOC | true | CCCCCCC | 104.149 | 28.369 | 0.6693 | 2 | 0 | |
18,879 | 3.19349 | 2.58695 | 2.37786 | 0.157 | 76.49 | -0.2695 | 0.0855 | 0.3551 | 741.2699 | 0.182612 | -311.887112 | -311.881523 | -311.880579 | -311.916266 | 25.091 | C1C2CC3CC1C2C3 | C1C2CC3CC1C3C2 | false | C1C2CC3CC1C3C2 | C1C2CC3CC1C3C2 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
48,157 | 3.92615 | 0.83733 | 0.73821 | 1.3121 | 69.03 | -0.2494 | -0.1024 | 0.147 | 1,484.7937 | 0.133455 | -458.953822 | -458.944631 | -458.943687 | -458.990028 | 31.068 | O=CC(=O)CC1COC1 | O=CC(=O)CC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 128.127 | 29.997 | -0.2091 | 3 | 0 |
41,756 | 2.22223 | 2.11081 | 1.80931 | 1.2543 | 79.6 | -0.2327 | 0.0067 | 0.2395 | 906.1774 | 0.162866 | -385.896802 | -385.889922 | -385.888978 | -385.927621 | 28.689 | C1OC2CC=CC1C=C2 | C1=CC2C=CC(C1)OC2 | false | C1CC2CCC(C1)CC2 | C1=CC2C=CC(C1)OC2 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
57,903 | 2.95886 | 1.21209 | 0.94093 | 3.1223 | 81.82 | -0.2299 | 0.0473 | 0.2773 | 1,318.4886 | 0.181016 | -420.415382 | -420.40498 | -420.404036 | -420.450997 | 36.755 | CC1CN1C(=O)N(C)C | CC1CN1C(=O)N(C)C | true | CC(C)C(C)C1CC1C | C1CN1 | 128.175 | 35.251 | 0.3721 | 1 | 0 |
38,046 | 3.36718 | 1.76397 | 1.67918 | 2.1769 | 76.45 | -0.2319 | -0.001 | 0.2309 | 873.71 | 0.137848 | -384.606134 | -384.599962 | -384.599018 | -384.63616 | 26.913 | C1C=CC23OC(C=C2)C13 | C1=CC23C=CC(O2)C3C1 | false | C1CC2C3CCC2(C1)C3 | C1=CC23C=CC(O2)C3C1 | 120.151 | 33.991 | 1.2699 | 1 | 0 |
8,737 | 2.45641 | 1.85227 | 1.11556 | 6.244 | 69 | -0.3271 | 0.011 | 0.338 | 1,041.5195 | 0.129479 | -342.819977 | -342.811091 | -342.810146 | -342.85359 | 31.137 | CC(C#N)C(C)C#N | CC(C#N)C(C)C#N | true | CCC(C)C(C)CC | 108.144 | 29.554 | 1.30576 | 2 | 0 | |
47,487 | 2.84857 | 1.52643 | 1.13814 | 4.6109 | 74.22 | -0.2398 | 0.0497 | 0.2894 | 1,092.2482 | 0.148631 | -439.087045 | -439.079194 | -439.07825 | -439.119831 | 30.329 | N=C1OCCC2(CC2)O1 | N=C1OCCC2(CC2)O1 | true | CC1CCCC2(CC2)C1 | N=C1OCCC2(CC2)O1 | 127.143 | 31.3457 | 0.89067 | 3 | 1 |
102,039 | 2.6392 | 1.07117 | 0.82933 | 3.7313 | 74.49 | -0.2228 | -0.0175 | 0.2054 | 1,420.5697 | 0.156957 | -456.33547 | -456.325044 | -456.324099 | -456.371915 | 35.786 | CNC(C=O)C(=N)OC | CNC(C=O)C(=N)OC | true | CCC(C)C(CC)CC | 130.147 | 33.6474 | -0.60303 | 4 | 2 | |
59,434 | 2.56487 | 1.07062 | 0.94237 | 2.4691 | 87.38 | -0.2398 | -0.0105 | 0.2293 | 1,417.1115 | 0.203136 | -388.315371 | -388.304703 | -388.303758 | -388.35135 | 38.996 | CC(C)C1CC1C(C)=O | CC(=O)C1CC1C(C)C | false | CC(C)C1CC1C(C)C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
117,055 | 4.33554 | 0.81385 | 0.69418 | 2.6439 | 76.35 | -0.2615 | -0.0271 | 0.2344 | 1,645.1344 | 0.157532 | -456.351159 | -456.340922 | -456.339978 | -456.387645 | 35.475 | CCOC(=N)C(=N)OC | CCOC(=N)C(=N)OC | true | CCCC(C)C(C)CC | 130.147 | 34.0884 | 0.62384 | 4 | 2 | |
63,255 | 2.6558 | 1.37908 | 1.13725 | 5.4837 | 69.32 | -0.2524 | -0.0802 | 0.1721 | 1,123.5393 | 0.133829 | -459.028801 | -459.020108 | -459.019164 | -459.062445 | 32.39 | CC1(C)CC(=O)C(=O)O1 | CC1(C)CC(=O)C(=O)O1 | true | CC1CC(C)(C)CC1C | O=C1CCOC1=O | 128.127 | 29.795 | 0.281 | 3 | 0 |
56,959 | 2.25693 | 1.3271 | 0.90803 | 2.9598 | 80.39 | -0.2428 | -0.0291 | 0.2137 | 1,283.5807 | 0.14408 | -401.886369 | -401.876789 | -401.875845 | -401.921115 | 34.825 | CC(C#C)N1CC1C=O | C#CC(C)N1CC1C=O | false | CCC(C)C1CC1CC | C1CN1 | 123.155 | 34.853 | -0.1088 | 2 | 0 |
47,641 | 2.68785 | 1.51684 | 1.05187 | 4.0094 | 81.47 | -0.2379 | -0.0678 | 0.1701 | 1,119.4594 | 0.136872 | -421.83209 | -421.824261 | -421.823317 | -421.864723 | 29.587 | O=C1COCC=CC=C1 | O=C1C=CC=CCOC1 | false | CC1CCCCCCC1 | O=C1C=CC=CCOC1 | 124.139 | 34.106 | 0.6981 | 2 | 0 |
66,597 | 3.05565 | 1.76156 | 1.49304 | 3.2098 | 73.5 | -0.2295 | -0.0158 | 0.2137 | 921.6106 | 0.12326 | -400.651939 | -400.644374 | -400.64343 | -400.683637 | 29.114 | CC12C3C1C1N=C2OC31 | CC12C3=NC4C(O3)C1C42 | false | CC12C3CC4C(C3)C1C42 | N1=C2OC3C1C1C2C31 | 121.139 | 31.183 | 0.4318 | 2 | 0 |
69,514 | 2.30323 | 1.64304 | 1.3242 | 0.9411 | 82.81 | -0.2001 | 0.0756 | 0.2757 | 1,098.8556 | 0.180369 | -387.026392 | -387.01715 | -387.016206 | -387.059448 | 36.387 | CC12CC1C1(C)CC21O | CC12CC1C1(C)CC21O | true | CC12CC1C1(C)CC21C | C1C2C1C1CC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
2,810 | 4.01831 | 2.32502 | 1.60727 | 1.7135 | 62.72 | -0.248 | 0.018 | 0.266 | 741.8895 | 0.088237 | -286.134079 | -286.12716 | -286.126216 | -286.16481 | 25.509 | C#CC1NC1C#C | C#CC1NC1C#C | true | CCC1CC1CC | C1CN1 | 91.113 | 28.3777 | -0.4068 | 1 | 1 |
51,385 | 3.13368 | 1.03316 | 0.90062 | 3.5491 | 73.76 | -0.2512 | -0.0281 | 0.2231 | 1,292.1419 | 0.134293 | -421.821201 | -421.812804 | -421.811859 | -421.855725 | 30.45 | O=CCC1C2CC(=O)C12 | O=CCC1C2CC(=O)C12 | true | CCCC1C2CC(C)C12 | O=C1CC2CC12 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
52,012 | 2.74547 | 0.80884 | 0.65105 | 2.9928 | 76.43 | -0.2637 | -0.0374 | 0.2263 | 1,623.9297 | 0.121022 | -400.730987 | -400.721166 | -400.720222 | -400.767139 | 33.589 | O=CCCC(C#C)C#N | C#CC(C#N)CCC=O | false | CCCCC(CC)CC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
26,449 | 4.23049 | 1.10643 | 0.88194 | 4.705 | 80.35 | -0.1888 | 0.0265 | 0.2152 | 1,266.6564 | 0.138451 | -414.2272 | -414.218797 | -414.217853 | -414.260602 | 30.875 | CN(C=N)C1=CNC=N1 | CN(C=N)c1c[nH]cn1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 124.147 | 35.7744 | 0.45297 | 2 | 2 |
108,784 | 2.78971 | 1.21315 | 0.87104 | 6.5863 | 72.77 | -0.2555 | -0.0375 | 0.218 | 1,278.5942 | 0.136178 | -459.003316 | -458.994824 | -458.99388 | -459.036862 | 30.939 | OCC1=CC(=O)OCC1 | O=C1C=C(CO)CCO1 | false | CCC1CCCC(C)C1 | O=C1C=CCCO1 | 128.127 | 30.7448 | -0.148 | 3 | 1 |
78,958 | 2.49414 | 2.05105 | 1.54572 | 1.2555 | 77.25 | -0.2252 | 0.0765 | 0.3016 | 935.1789 | 0.159647 | -385.817925 | -385.810576 | -385.809632 | -385.849127 | 30.555 | CC1C2C3C4C3C1(O)C24 | CC1C2C3C4C3C1(O)C24 | true | CC1C2C3C4C3C1(C)C24 | C1C2C3C1C1C2C31 | 122.167 | 31.5638 | 0.489 | 1 | 1 |
22,692 | 5.07423 | 0.61658 | 0.59086 | 1.5082 | 79.82 | -0.2409 | 0.0144 | 0.2553 | 1,873.8939 | 0.16816 | -440.226867 | -440.216617 | -440.215673 | -440.263599 | 36.055 | CC(CCC1CO1)=NO | CC(CCC1CO1)=NO | true | CCC(C)CCC1CC1 | C1CO1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
21,291 | 3.42536 | 1.9408 | 1.25834 | 1.005 | 63.61 | -0.224 | 0.0081 | 0.2321 | 935.9244 | 0.119654 | -395.984047 | -395.976083 | -395.975138 | -396.016715 | 27.643 | COC1=NNN=C1C | COc1n[nH]nc1C | false | CCC1CCCC1C | c1cn[nH]n1 | 113.12 | 27.6717 | 0.12172 | 3 | 1 |
44,745 | 2.67164 | 1.88084 | 1.33148 | 5.0612 | 70.86 | -0.2562 | -0.0604 | 0.1959 | 951.4348 | 0.126123 | -437.896138 | -437.889189 | -437.888245 | -437.927629 | 27.466 | N=C1OC2CC(C2)C1=O | N=C1OC2CC(C2)C1=O | true | CC1CC2CC(C2)C1C | N=C1OC2CC(C2)C1=O | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
51,712 | 3.7812 | 0.96149 | 0.82121 | 3.7512 | 62.11 | -0.2668 | -0.0418 | 0.2249 | 1,320.7565 | 0.111968 | -494.955829 | -494.947605 | -494.946661 | -494.99052 | 28.146 | O=CCC1COC(=O)O1 | O=CCC1COC(=O)O1 | true | CCCC1CCC(C)C1 | O=C1OCCO1 | 130.099 | 26.902 | 0.1108 | 4 | 0 |
74,739 | 2.30728 | 1.84597 | 1.36874 | 2.6986 | 80.26 | -0.2191 | -0.0139 | 0.2052 | 1,020.3957 | 0.160983 | -385.929871 | -385.922328 | -385.921384 | -385.961703 | 30.299 | CC1=CC2CC1C(=O)C2 | CC1=CC2CC(=O)C1C2 | false | CC1CC2CC(C)C1C2 | O=C1CC2C=CC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
1,496 | 6.35809 | 1.48865 | 1.22468 | 3.1179 | 57.62 | -0.2952 | -0.0528 | 0.2424 | 927.172 | 0.101091 | -340.650928 | -340.64343 | -340.642486 | -340.683012 | 25.405 | CCOC(=N)C#N | CCOC(=N)C#N | true | CCCC(C)CC | 98.105 | 24.9657 | 0.52375 | 3 | 1 | |
79,391 | 2.1204 | 1.68384 | 1.52568 | 1.6442 | 82.85 | -0.2466 | 0.0627 | 0.3093 | 1,051.6823 | 0.180927 | -387.026798 | -387.017716 | -387.016772 | -387.059927 | 35.138 | CC12CC3C1C(O)C23C | CC12CC3C1C(O)C32C | false | CC1C2C3CC2(C)C13C | C1C2C3CC2C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
126,378 | 4.71992 | 1.0297 | 0.90492 | 3.1969 | 80.5 | -0.2244 | -0.0587 | 0.1657 | 1,305.2282 | 0.136975 | -414.215122 | -414.206671 | -414.205726 | -414.248807 | 31.352 | CCC1=NC=C(N)N=N1 | CCc1ncc(N)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 124.147 | 33.6174 | 0.0162 | 4 | 1 |
28,733 | 4.46641 | 0.95649 | 0.81558 | 3.6517 | 72.5 | -0.1915 | 0.0136 | 0.2051 | 1,351.0945 | 0.112596 | -453.959036 | -453.950603 | -453.949659 | -453.993281 | 30.286 | NC1=CC=C(OC=N)O1 | N=COc1ccc(N)o1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.115 | 32.5321 | 0.84767 | 4 | 2 |
78,333 | 2.78779 | 1.37581 | 1.04924 | 4.5815 | 78.64 | -0.2312 | -0.0144 | 0.2167 | 1,177.6903 | 0.147349 | -401.910151 | -401.90193 | -401.900985 | -401.942832 | 31.403 | CC1C2C1C1(CN1)C2=O | CC1C2C(=O)C3(CN3)C12 | false | CC1C2C(C)C3(CC3)C12 | O=C1C2CC2C12CN2 | 123.155 | 31.8847 | -0.2068 | 2 | 1 |
50,769 | 2.94006 | 1.21518 | 0.95198 | 3.95 | 72.81 | -0.2502 | -0.0254 | 0.2248 | 1,248.6439 | 0.159175 | -460.165269 | -460.156603 | -460.155658 | -460.199227 | 31.693 | O=CC1OCCCCO1 | O=CC1OCCCCO1 | true | CCC1CCCCCC1 | C1CCOCOC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
39,336 | 2.70965 | 1.90498 | 1.41536 | 2.9408 | 74.01 | -0.2528 | 0.0831 | 0.3359 | 961.9143 | 0.162335 | -423.029587 | -423.022518 | -423.021574 | -423.06102 | 28.382 | C1C2COC3OCCC123 | C1CC23CC2COC3O1 | false | C1CC2CCC3CC23C1 | C1CC23CC2COC3O1 | 126.155 | 30.849 | 0.7693 | 2 | 0 |
8,567 | 4.07237 | 2.02459 | 1.7279 | 4.4408 | 63.82 | -0.2595 | 0.0109 | 0.2704 | 785.3545 | 0.133042 | -383.771973 | -383.765887 | -383.764942 | -383.802105 | 24.542 | O=C1CC2CC(C2)O1 | O=C1CC2CC(C2)O1 | true | CC1CC2CC(C1)C2 | O=C1CC2CC(C2)O1 | 112.128 | 27.221 | 0.7119 | 2 | 0 |
20,729 | 3.25951 | 1.97017 | 1.25082 | 2.9725 | 71.56 | -0.2001 | 0.0431 | 0.2432 | 965.3539 | 0.142791 | -360.075643 | -360.066885 | -360.065941 | -360.108707 | 31.357 | CC1=NNC(N)=C1C | Cc1n[nH]c(N)c1C | false | CC1CCC(C)C1C | c1cn[nH]c1 | 111.148 | 32.4741 | 0.60874 | 2 | 2 |
115,297 | 4.15176 | 0.95184 | 0.80969 | 2.3882 | 77.15 | -0.2379 | 0.0346 | 0.2725 | 1,428.9418 | 0.171199 | -440.304036 | -440.294704 | -440.29376 | -440.338291 | 34.104 | CC1=NCC(CO)CO1 | CC1=NCC(CO)CO1 | true | CCC1CCC(C)CC1 | C1=NCCCO1 | 129.159 | 34.5038 | 0.0435 | 3 | 1 |
43,620 | 6.38271 | 0.65065 | 0.64122 | 3.8992 | 82.41 | -0.2627 | -0.0454 | 0.2173 | 1,661.3614 | 0.087467 | -419.392668 | -419.384502 | -419.383558 | -419.42627 | 29.397 | O=C1CC(O1)C#CC#C | C#CC#CC1CC(=O)O1 | false | CCCCC1CC(C)C1 | O=C1CCO1 | 120.107 | 31.106 | -0.0615 | 2 | 0 |
76,599 | 2.44638 | 1.40921 | 1.04465 | 5.2023 | 75.58 | -0.2748 | -0.0583 | 0.2165 | 1,166.5631 | 0.134106 | -418.018792 | -418.009285 | -418.008341 | -418.053378 | 33.403 | CC1C(C)N1C(=O)C#N | CC1C(C)N1C(=O)C#N | true | CCC(C)C1C(C)C1C | C1CN1 | 124.143 | 31.383 | 0.12918 | 2 | 0 |
103,638 | 2.20705 | 1.2138 | 1.16117 | 1.0321 | 81.38 | -0.2452 | 0.0645 | 0.3097 | 1,277.7624 | 0.203069 | -425.420495 | -425.409766 | -425.408822 | -425.455614 | 40.192 | CCC1(O)CC(C)C1O | CCC1(O)CC(C)C1O | true | CCC1(C)CC(C)C1C | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
2,972 | 4.25866 | 1.95067 | 1.43591 | 4.0273 | 64.7 | -0.3001 | 0.0365 | 0.3366 | 850.947 | 0.136666 | -288.648476 | -288.64097 | -288.640026 | -288.680157 | 27.095 | CC(C#N)C1CC1 | CC(C#N)C1CC1 | true | CCC(C)C1CC1 | C1CC1 | 95.145 | 27.501 | 1.55608 | 1 | 0 |
42,378 | 8.56032 | 0.5908 | 0.55451 | 3.0199 | 83.38 | -0.2635 | -0.0976 | 0.1659 | 1,811.6792 | 0.074018 | -398.307119 | -398.297994 | -398.29705 | -398.342172 | 31.068 | O=C(CC#CC#C)C#N | C#CC#CCC(=O)C#N | false | CCCCCC(C)CC | 117.107 | 31.846 | 0.10578 | 2 | 0 | |
109,403 | 2.51748 | 1.40607 | 1.07501 | 3.84 | 71.83 | -0.2497 | -0.0202 | 0.2296 | 1,159.3974 | 0.14666 | -439.065222 | -439.056403 | -439.055459 | -439.098731 | 32.77 | CC12CN1C(=O)C2CO | CC12CN1C(=O)C2CO | true | CCC1C(C)C2CC12C | O=C1CC2CN12 | 127.143 | 30.6938 | -0.7906 | 2 | 1 |
87,441 | 4.3387 | 1.28644 | 1.16975 | 1.5161 | 81.19 | -0.2254 | 0.0745 | 0.3 | 1,106.8879 | 0.159476 | -381.925391 | -381.917908 | -381.916964 | -381.957133 | 29.861 | CN1CC11C2C3CN2C13 | CN1CC12C1C3CN1C32 | false | CC1CC12C1C3CC1C32 | C1C2C3N1C2C31CN1 | 122.171 | 33.133 | -0.6332 | 2 | 0 |
121,576 | 4.97765 | 0.5677 | 0.53794 | 3.8704 | 88.96 | -0.245 | -0.0126 | 0.2324 | 2,136.7476 | 0.16846 | -403.16476 | -403.153406 | -403.152462 | -403.205174 | 37.783 | CCCNC(=O)C#CC | CC#CC(=O)NCCC | false | CCCCC(C)CCC | 125.171 | 36.7507 | 0.5359 | 1 | 1 | |
106,016 | 3.35333 | 1.67915 | 1.45136 | 2.9875 | 69.9 | -0.2388 | 0.0465 | 0.2853 | 922.96 | 0.137869 | -417.899397 | -417.892377 | -417.891432 | -417.931106 | 27.685 | OCC12C3NC1C1C3N21 | OCC12C3NC1C1C3N12 | false | CCC12C3CC1C1C3C12 | N1C2C3C1C1C2N31 | 124.143 | 29.9435 | -1.8621 | 3 | 2 |
11,797 | 4.00004 | 1.72831 | 1.59482 | 2.1034 | 66.6 | -0.2493 | 0.072 | 0.3213 | 874.3996 | 0.155356 | -384.919564 | -384.912477 | -384.911533 | -384.950763 | 28 | OCC12CC(CC1)O2 | OCC12CCC(C1)O2 | false | CCC12CCC(C1)C2 | C1CC2CC1O2 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
111,734 | 3.18005 | 1.09497 | 0.96165 | 4.3623 | 78.64 | -0.2437 | -0.0267 | 0.2169 | 1,292.6569 | 0.157742 | -422.994282 | -422.98538 | -422.984436 | -423.028319 | 32.645 | CCC1C2COC12C=O | CCC1C2COC12C=O | true | CCC1C2CCC12CC | C1OC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
74,885 | 2.72715 | 1.55407 | 1.11202 | 3.3125 | 83.35 | -0.2338 | -0.0444 | 0.1894 | 1,124.7834 | 0.160267 | -385.925628 | -385.917497 | -385.916553 | -385.958279 | 31.56 | CC1=CC2CC2CC1=O | CC1=CC2CC2CC1=O | true | CC1CC2CC2CC1C | O=C1C=CC2CC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
104,439 | 2.91101 | 1.13818 | 1.03791 | 2.0078 | 81.11 | -0.2416 | 0.0704 | 0.312 | 1,274.6133 | 0.206596 | -425.433141 | -425.423787 | -425.422843 | -425.466585 | 36.521 | CC1(CO)CCOCC1 | CC1(CO)CCOCC1 | true | CCC1(C)CCCCC1 | C1CCOCC1 | 130.187 | 35.2458 | 0.7954 | 2 | 1 |
106,042 | 2.75771 | 1.57783 | 1.17955 | 1.1094 | 78.18 | -0.231 | 0.0615 | 0.2925 | 1,102.1191 | 0.171092 | -403.079597 | -403.071264 | -403.07032 | -403.112292 | 32.707 | CCC12C3C(CN13)C2O | CCC12C(O)C3CN1C32 | false | CCC12C(C)C3CC1C32 | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
21,986 | 5.73016 | 1.75214 | 1.34184 | 4.1545 | 47.46 | -0.3151 | -0.1119 | 0.2032 | 786.8821 | 0.048901 | -466.548854 | -466.543002 | -466.542058 | -466.580205 | 19.672 | O=N(=O)C1=NOC=N1 | O=[N+]([O-])c1ncon1 | false | CC(C)C1CCCC1 | c1ncon1 | 115.048 | 20.9524 | -0.0222 | 5 | 0 |
79,470 | 2.40596 | 1.909 | 1.48117 | 2.0314 | 77.68 | -0.2214 | 0.0721 | 0.2935 | 984.1779 | 0.172291 | -403.098296 | -403.090529 | -403.089585 | -403.130037 | 31.556 | CC1N2C3CC2C1(O)C3 | CC1N2C3CC2C1(O)C3 | true | CC1C2C3CC2C1(C)C3 | C1C2CN3C1CC23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
88,149 | 2.65693 | 1.58955 | 1.18073 | 2.2898 | 66.73 | -0.2453 | 0.0115 | 0.2568 | 1,037.7332 | 0.124129 | -475.008216 | -475.000241 | -474.999297 | -475.04086 | 29.948 | OC1CC11OCOC1=N | N=C1OCOC12CC2O | false | CC1CCCC12CC2C | N=C1OCOC12CC2 | 129.115 | 28.1185 | -0.52863 | 4 | 2 |
63,062 | 3.17706 | 1.67542 | 1.42335 | 2.2307 | 77.63 | -0.235 | 0.0845 | 0.3195 | 983.0374 | 0.173028 | -403.095475 | -403.088211 | -403.087267 | -403.126581 | 30.738 | CC1(O)C2CC3CN2C13 | CC1(O)C2CC3CN2C31 | false | CC1(C)C2CC3CC2C31 | C1C2CN3C1CC23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
44,812 | 3.05028 | 1.36171 | 1.14497 | 2.221 | 68.97 | -0.2496 | 0.0045 | 0.2541 | 1,075.7008 | 0.124514 | -437.848297 | -437.840651 | -437.839707 | -437.881027 | 28.693 | O=C1NC2CC12C1CO1 | O=C1NC2CC12C1CO1 | true | CC1CC2CC12C1CC1 | O=C1NC2CC12C1CO1 | 125.127 | 28.7207 | -0.7263 | 2 | 1 |
42,115 | 2.13122 | 1.72398 | 1.08224 | 1.3295 | 84.84 | -0.2324 | -0.0008 | 0.2316 | 1,158.5343 | 0.184915 | -387.074346 | -387.066183 | -387.065239 | -387.106615 | 32.741 | C1CC=CCC=CCO1 | C1=CCCOCC=CC1 | false | C1CCCCCCCC1 | C1=CCCOCC=CC1 | 124.183 | 38.333 | 1.9092 | 1 | 0 |
58,399 | 2.21759 | 1.12709 | 0.9543 | 3.3777 | 70.53 | -0.2719 | 0.0038 | 0.2757 | 1,300.412 | 0.134372 | -455.181982 | -455.172129 | -455.171184 | -455.217561 | 34.514 | CC(O)C(NC=O)C#N | CC(O)C(C#N)NC=O | false | CCCC(CC)C(C)C | 128.131 | 30.2815 | -0.99462 | 3 | 2 | |
35,772 | 3.87349 | 1.19309 | 1.00635 | 2.4423 | 74.22 | -0.2587 | 0.0319 | 0.2906 | 1,165.1571 | 0.135776 | -421.769292 | -421.761499 | -421.760555 | -421.801618 | 30.189 | C#CC1CC2OC2CO1 | C#CC1CC2OC2CO1 | true | CCC1CCC2CC2C1 | C1CC2OC2CO1 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
126,055 | 3.94493 | 1.12327 | 1.03027 | 3.7427 | 67.89 | -0.2722 | -0.0698 | 0.2023 | 1,159.5451 | 0.112446 | -450.04469 | -450.036989 | -450.036045 | -450.07783 | 27.869 | CC1NC1C1=NON=N1 | CC1NC1c1nnon1 | false | CC1CC1C1CCCC1 | C1NC1c1nnon1 | 126.119 | 27.4317 | -0.5026 | 5 | 1 |
125,444 | 3.06792 | 1.46726 | 0.99955 | 1.9782 | 78.67 | -0.1956 | -0.0549 | 0.1407 | 1,138.3102 | 0.126011 | -430.268422 | -430.260148 | -430.259204 | -430.301038 | 31.661 | CC1=NC(N)=NNC1=N | Cc1nc(N)n[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 125.135 | 31.3868 | -0.82521 | 4 | 3 |
95,683 | 2.50984 | 1.28059 | 0.98365 | 2.8457 | 85.25 | -0.2333 | -0.0111 | 0.2222 | 1,301.2456 | 0.207503 | -388.331906 | -388.322718 | -388.321774 | -388.365894 | 35.218 | CC1CCCC(=O)CC1 | CC1CCCC(=O)CC1 | true | CC1CCCC(C)CC1 | O=C1CCCCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
130,914 | 2.86981 | 1.59388 | 1.02474 | 2.6681 | 59.89 | -0.2701 | -0.1211 | 0.149 | 1,025.1228 | 0.064792 | -488.668374 | -488.66108 | -488.660135 | -488.701448 | 25.026 | O=CC1=NOC=NC1=O | O=Cc1nocnc1=O | false | CCC1CCCCC1C | O=c1cnocn1 | 126.071 | 25.9555 | -0.7577 | 5 | 0 |
28,424 | 2.96395 | 1.34746 | 0.94248 | 1.5936 | 91.06 | -0.2323 | -0.0103 | 0.222 | 1,285.9354 | 0.170683 | -366.098595 | -366.08928 | -366.088336 | -366.132837 | 34.308 | CC1=CC=C(C)C(C)=N1 | Cc1ccc(C)c(C)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 121.183 | 38.448 | 2.00686 | 1 | 0 |
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