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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
49,435 | 2.83522 | 1.65598 | 1.433 | 2.6393 | 77.52 | -0.2374 | -0.0189 | 0.2185 | 979.159 | 0.160906 | -385.880068 | -385.872753 | -385.871809 | -385.91199 | 29.012 | O=CC1C2C3CCC1C23 | O=CC1C2CCC3C1C23 | false | CCC1C2CCC3C1C23 | C1CC2C3CC1C23 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
103,551 | 2.63772 | 1.2281 | 1.02536 | 1.3955 | 68.47 | -0.2548 | 0.0082 | 0.263 | 1,199.851 | 0.145344 | -476.233567 | -476.223706 | -476.222762 | -476.268321 | 35.63 | CC1(CO)NC(=O)C1O | CC1(CO)NC(=O)C1O | true | CCC1(C)CC(C)C1C | O=C1CCN1 | 131.131 | 29.6403 | -1.7719 | 3 | 3 |
64,937 | 4.36306 | 0.69926 | 0.6585 | 1.5337 | 85.13 | -0.2372 | 0.0243 | 0.2615 | 1,727.6252 | 0.146648 | -401.869502 | -401.86026 | -401.859316 | -401.905171 | 33.763 | OC1(CC1)C#CC1CN1 | OC1(C#CC2CN2)CC1 | false | CC1(CCC2CC2)CC1 | C(#CC1CN1)C1CC1 | 123.155 | 33.7505 | -0.5135 | 2 | 2 |
5,822 | 2.69629 | 1.6695 | 1.3627 | 2.7515 | 74.85 | -0.2673 | 0.0284 | 0.2958 | 1,018.1268 | 0.175526 | -345.2051 | -345.195313 | -345.194369 | -345.238758 | 36.322 | CC(C)(C)C(N)C#N | CC(C)(C)C(N)C#N | true | CCC(C)C(C)(C)C | 112.176 | 33.0434 | 0.88338 | 2 | 1 | |
48,967 | 3.85852 | 1.3766 | 1.21649 | 3.475 | 73.53 | -0.2353 | -0.0263 | 0.209 | 1,029.4463 | 0.136799 | -421.806518 | -421.799344 | -421.7984 | -421.838235 | 27.844 | O=CC12CC3COC1C23 | O=CC12CC3COC1C32 | false | CCC12CC3CCC1C32 | C1OC2C3CC1C32 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
70,144 | 2.82094 | 1.59847 | 1.22586 | 1.3989 | 85.72 | -0.215 | 0.0149 | 0.2299 | 1,086.7016 | 0.172844 | -365.995438 | -365.987481 | -365.986537 | -366.02723 | 32.417 | CC12NC1C=CCC=C2 | CC12C=CCC=CC1N2 | false | CC12CCCCCC1C2 | C1=CC2NC2C=CC1 | 121.183 | 38.2257 | 1.233 | 1 | 1 |
124,405 | 3.35982 | 1.23055 | 1.00169 | 2.0357 | 80.07 | -0.2391 | 0.0218 | 0.2609 | 1,191.4522 | 0.136243 | -380.855741 | -380.847286 | -380.846342 | -380.889468 | 31.383 | CC(C#C)N1C=CC=N1 | C#CC(C)n1cccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 120.155 | 35.771 | 1.0773 | 2 | 0 |
70,474 | 3.4774 | 0.96616 | 0.8632 | 3.7637 | 76.62 | -0.2429 | -0.0217 | 0.2212 | 1,377.406 | 0.156777 | -422.994379 | -422.985265 | -422.984321 | -423.029194 | 33.118 | CC12CC1OC2CC=O | CC12CC1OC2CC=O | true | CCCC1CC2CC12C | C1OC2CC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
115,165 | 2.71504 | 1.30113 | 0.92619 | 4.5385 | 76.61 | -0.231 | 0.0391 | 0.2701 | 1,261.5304 | 0.171379 | -440.331558 | -440.322094 | -440.32115 | -440.366057 | 34.281 | CN1C(CO)CCC1=O | CN1C(=O)CCC1CO | false | CCC1CCC(C)C1C | O=C1CCCN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
105,670 | 1.80808 | 1.45147 | 1.20782 | 1.6976 | 78.66 | -0.2449 | -0.025 | 0.2199 | 1,209.0577 | 0.1804 | -424.226736 | -424.216755 | -424.215811 | -424.261874 | 36.519 | CCC1(CCC1O)C=O | CCC1(C=O)CCC1O | false | CCC1(CC)CCC1C | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
89,735 | 2.39961 | 1.418 | 1.20404 | 1.7026 | 82.47 | -0.2351 | 0.0738 | 0.3089 | 1,176.1014 | 0.19246 | -404.318291 | -404.308458 | -404.307513 | -404.352225 | 37.785 | CC1CC2(CN2)C1(C)O | CC1CC2(CN2)C1(C)O | true | CC1CC2(CC2)C1(C)C | C1CC2(C1)CN2 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
48,654 | 2.4996 | 1.40511 | 1.1436 | 2.4804 | 76.25 | -0.2451 | -0.0429 | 0.2022 | 1,091.4206 | 0.109961 | -420.55604 | -420.547818 | -420.546874 | -420.588993 | 30.545 | O=CC12CC1(OC2)C#C | C#CC12CC1(C=O)CO2 | false | CCC12CCC1(CC)C2 | C1OC2CC12 | 122.123 | 30.63 | -0.0224 | 2 | 0 |
77,435 | 2.44534 | 1.5674 | 1.20513 | 2.7845 | 71.5 | -0.2211 | 0.0101 | 0.2313 | 1,067.3129 | 0.133863 | -455.096286 | -455.087026 | -455.086082 | -455.129826 | 34.489 | CC12NC(=N)C1(O)C2O | CC12NC(=N)C1(O)C2O | true | CC1CC2(C)C(C)C12C | N=C1NC2CC12 | 128.131 | 30.224 | -1.56883 | 3 | 4 |
127,498 | 4.0025 | 1.1568 | 0.90254 | 2.6625 | 74.3 | -0.2311 | -0.0132 | 0.2179 | 1,213.827 | 0.100857 | -432.864469 | -432.856068 | -432.855124 | -432.897885 | 30.137 | CN1N=C(N=C1O)C#C | C#Cc1nc(O)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1nc[nH]n1 | 123.115 | 30.6028 | -0.498 | 4 | 1 |
73,273 | 2.2386 | 1.66273 | 1.29789 | 1.6869 | 84.34 | -0.2388 | 0.0786 | 0.3174 | 1,121.7584 | 0.208065 | -388.299077 | -388.290696 | -388.289752 | -388.331618 | 33.668 | CC12COC1CCCC2 | CC12CCCCC1OC2 | false | CC12CCCCC1CC2 | C1CCC2OCC2C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
20,091 | 3.39133 | 1.57517 | 1.43266 | 2.9619 | 63.86 | -0.2308 | 0.0484 | 0.2792 | 934.9989 | 0.14222 | -400.931918 | -400.923883 | -400.922939 | -400.9648 | 29.903 | OC1C(O)C1C1CN1 | OC1C(O)C1C1CN1 | true | CC1C(C)C1C1CC1 | C1CC1C1CN1 | 115.132 | 27.2943 | -1.6902 | 3 | 3 |
45,687 | 3.47242 | 1.309 | 1.01063 | 2.9733 | 82.42 | -0.236 | -0.0129 | 0.2231 | 1,175.5666 | 0.160705 | -385.912634 | -385.904961 | -385.904016 | -385.94499 | 30.252 | O=C1CC=C2CCC2C1 | O=C1CC=C2CCC2C1 | true | CC1CCC2CCC2C1 | O=C1CC=C2CCC2C1 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
10,898 | 3.10547 | 2.0309 | 1.53592 | 3.8764 | 69.47 | -0.2314 | 0.0163 | 0.2477 | 883.9343 | 0.141356 | -363.863348 | -363.855316 | -363.854371 | -363.895477 | 29.531 | CN1C(=O)C2CC12C | CN1C(=O)C2CC21C | false | CC1C(C)C2(C)CC12 | O=C1NC2CC12 | 111.144 | 29.282 | 0.237 | 1 | 0 |
56,636 | 2.05328 | 1.31789 | 1.11119 | 3.4967 | 82.74 | -0.2572 | 0.0383 | 0.2956 | 1,253.0424 | 0.181095 | -383.275399 | -383.265109 | -383.264165 | -383.310551 | 37.667 | CC(C#N)C1(C)NC1C | CC(C#N)C1(C)NC1C | true | CCC(C)C1(C)CC1C | C1CN1 | 124.187 | 35.7797 | 0.89648 | 2 | 1 |
73,254 | 2.5483 | 1.78269 | 1.32315 | 1.6656 | 75.15 | -0.2211 | 0.0198 | 0.2408 | 1,012.9695 | 0.161711 | -419.193979 | -419.186195 | -419.18525 | -419.226095 | 30.566 | CC12CNC1COC=N2 | CC12CNC1COC=N2 | true | CC12CCCCC1CC2 | C1=NC2CNC2CO1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
42,433 | 3.30542 | 0.81696 | 0.6906 | 2.0042 | 75.11 | -0.2528 | -0.0332 | 0.2196 | 1,583.7042 | 0.132488 | -421.783907 | -421.774398 | -421.773454 | -421.819614 | 33.455 | O=C(CCC#C)C1CO1 | C#CCCC(=O)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
16,635 | 3.13103 | 2.39014 | 1.57736 | 3.2703 | 59.71 | -0.2443 | 0.0017 | 0.246 | 799.2582 | 0.120694 | -399.81599 | -399.809215 | -399.808271 | -399.846894 | 25.999 | NC1C2CC2OC1=O | NC1C(=O)OC2CC21 | false | CC1CC2CC2C1C | O=C1CC2CC2O1 | 113.116 | 25.9624 | -0.741 | 3 | 1 |
58,444 | 2.51216 | 1.3132 | 1.2427 | 2.3154 | 77.76 | -0.2431 | 0.0582 | 0.3014 | 1,160.54 | 0.181583 | -424.189753 | -424.180587 | -424.179643 | -424.223182 | 35.995 | CC(O)C1(O)C2CCC12 | CC(O)C1(O)C2CCC21 | false | CC(C)C1(C)C2CCC21 | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
98,657 | 4.29456 | 0.83336 | 0.74114 | 5.137 | 77.94 | -0.2454 | 0.0229 | 0.2684 | 1,557.4957 | 0.170094 | -440.302654 | -440.292898 | -440.291954 | -440.338547 | 34.464 | CC1CN(C1)C(=O)CO | CC1CN(C(=O)CO)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 129.159 | 32.8298 | -0.543 | 2 | 1 |
23,801 | 4.20078 | 1.89568 | 1.30622 | 0.1837 | 52.25 | -0.2747 | -0.093 | 0.1817 | 800.522 | 0.061158 | -454.746596 | -454.740799 | -454.739855 | -454.776767 | 21.335 | FC1=CC(=O)NN=N1 | O=c1cc(F)nn[nH]1 | false | CC1CCCC(C)C1 | O=c1ccnn[nH]1 | 115.067 | 22.6107 | -0.696 | 3 | 1 |
109,034 | 2.66617 | 1.31629 | 0.98227 | 1.4927 | 84.32 | -0.2144 | 0.0292 | 0.2436 | 1,258.075 | 0.182718 | -387.084921 | -387.075936 | -387.074992 | -387.118481 | 34.473 | CC1C2CC2C=C1CO | CC1C(CO)=CC2CC21 | false | CCC1CC2CC2C1C | C1=CC2CC2C1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
55,225 | 3.20054 | 1.2333 | 1.02589 | 5.2241 | 70.09 | -0.2345 | -0.0344 | 0.2 | 1,179.5034 | 0.136091 | -455.182806 | -455.174114 | -455.17317 | -455.217133 | 31.248 | CC(=O)C1COC(=N)N1 | CC(=O)C1COC(=N)N1 | true | CC1CCC(C(C)C)C1 | N=C1NCCO1 | 128.131 | 31.2834 | -0.50143 | 3 | 2 |
92,407 | 2.29267 | 1.62159 | 1.30355 | 3.4084 | 69.58 | -0.2619 | -0.0086 | 0.2532 | 1,022.1631 | 0.124026 | -437.853259 | -437.84512 | -437.844175 | -437.887023 | 29.882 | OC1CC2COC12C#N | N#CC12OCC1CC2O | false | CCC12CCC1CC2C | C1CC2OCC12 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
24,737 | 3.58655 | 1.28781 | 0.94757 | 3.449 | 77.31 | -0.2465 | -0.0751 | 0.1714 | 1,140.8508 | 0.088732 | -419.432419 | -419.424843 | -419.423899 | -419.465036 | 27.623 | O=C(C#C)C1=CC=CO1 | C#CC(=O)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 120.107 | 31.8715 | 1.0955 | 2 | 0 |
8,753 | 4.38355 | 1.44207 | 1.09249 | 3.1076 | 64.72 | -0.2817 | -0.0798 | 0.2019 | 997.5008 | 0.095271 | -394.813266 | -394.805128 | -394.804184 | -394.846225 | 27.604 | CN(C=N)C(=O)C#N | CN(C=N)C(=O)C#N | true | CCC(C)C(C)CC | 111.104 | 27.1667 | -0.42455 | 3 | 1 | |
127,835 | 4.70549 | 1.13149 | 0.91998 | 5.8029 | 67.96 | -0.2698 | -0.0715 | 0.1983 | 1,196.6942 | 0.100588 | -462.308902 | -462.300635 | -462.29969 | -462.342533 | 28.803 | CN=C(N)N1N=NN=N1 | CN=C(N)n1nnnn1 | false | CCC(C)C1CCCC1 | n1nn[nH]n1 | 127.111 | 28.5564 | -2.1393 | 6 | 1 |
51,231 | 4.77612 | 1.06181 | 1.01718 | 2.8326 | 69.23 | -0.241 | -0.0059 | 0.235 | 1,166.3861 | 0.124264 | -437.815562 | -437.808253 | -437.807309 | -437.847912 | 27.609 | O=COC12CN3CC1C23 | O=COC12CN3CC1C32 | false | CCCC12CC3CC1C32 | C1C2C3CN1C23 | 125.127 | 28.731 | -0.7742 | 3 | 0 |
71,669 | 2.84943 | 1.97024 | 1.78119 | 1.7551 | 76.4 | -0.2336 | 0.0982 | 0.3317 | 883.3145 | 0.161892 | -385.87532 | -385.868803 | -385.867859 | -385.905732 | 28.07 | CC12OC3C4C(CC13)C24 | CC12OC3C4C(CC31)C42 | false | CC12CC3C4C(CC31)C42 | C1C2C3OC2C2C1C32 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
84,738 | 2.40663 | 1.74125 | 1.04263 | 5.0199 | 78.71 | -0.2152 | -0.0546 | 0.1606 | 1,118.1322 | 0.136489 | -418.040079 | -418.031641 | -418.030696 | -418.073787 | 31.633 | CC1C=CNC(=N)C1=O | CC1C=CNC(=N)C1=O | true | CC1CCCC(C)C1C | N=C1NC=CCC1=O | 124.143 | 34.1734 | 0.28577 | 2 | 2 |
93,082 | 2.21052 | 1.57766 | 0.96555 | 3.9752 | 75.87 | -0.2214 | -0.005 | 0.2164 | 1,185.2807 | 0.14953 | -439.127478 | -439.11918 | -439.118236 | -439.160484 | 31.733 | OC1CC=CNC(=O)C1 | O=C1CC(O)CC=CN1 | false | CC1CCCCC(C)C1 | O=C1CCCC=CN1 | 127.143 | 32.5235 | -0.229 | 2 | 2 |
113,428 | 3.03345 | 1.12092 | 0.93824 | 4.1757 | 69.34 | -0.2691 | 0.0117 | 0.2808 | 1,250.3122 | 0.134787 | -458.965066 | -458.956548 | -458.955603 | -458.998651 | 31.55 | OCC1CC11CC(=O)O1 | O=C1CC2(CC2CO)O1 | false | CCC1CC12CC(C)C2 | O=C1CC2(CC2)O1 | 128.127 | 28.6328 | -0.3157 | 3 | 1 |
59,771 | 3.01972 | 1.0661 | 0.84107 | 0.2362 | 95.24 | -0.2339 | 0.0303 | 0.2643 | 1,481.5217 | 0.230184 | -352.384693 | -352.375044 | -352.3741 | -352.419222 | 37.56 | CC(C)C1CCCC=C1 | CC(C)C1C=CCCC1 | false | CC(C)C1CCCCC1 | C1=CCCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
87,211 | 4.14788 | 0.88581 | 0.83073 | 1.0029 | 83.73 | -0.234 | 0.0811 | 0.3152 | 1,492.8568 | 0.192597 | -404.300639 | -404.290824 | -404.28988 | -404.335539 | 36.927 | CC1CC1(O)CN1CC1 | CC1CC1(O)CN1CC1 | true | CC1CC1(C)CC1CC1 | C1CC1CN1CC1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
80,896 | 2.61354 | 1.77181 | 1.49445 | 1.8918 | 70.24 | -0.2274 | 0.0647 | 0.2921 | 944.2558 | 0.148973 | -439.019074 | -439.011653 | -439.010708 | -439.050281 | 30.908 | OC1C2CC1(O)C1NC21 | OC1C2CC1(O)C1NC21 | true | CC1C2CC1(C)C1CC21 | C1C2CC1C1NC21 | 127.143 | 29.7753 | -1.5477 | 3 | 3 |
1,829 | 6.7284 | 2.29425 | 1.7296 | 2.2858 | 49.18 | -0.2757 | -0.0088 | 0.2669 | 656.478 | 0.080572 | -376.633716 | -376.628022 | -376.627078 | -376.663421 | 20.546 | N=C1COC(=O)N1 | N=C1COC(=O)N1 | true | CC1CCC(C)C1 | N=C1COC(=O)N1 | 100.077 | 22.2104 | -0.29653 | 3 | 2 |
114,743 | 2.82645 | 1.32934 | 1.04746 | 1.7172 | 78.21 | -0.2341 | 0.066 | 0.3 | 1,222.0617 | 0.1825 | -424.213332 | -424.204475 | -424.203531 | -424.246822 | 34.216 | CCC1OC2CC2C1O | CCC1OC2CC2C1O | true | CCC1CC2CC2C1C | C1CC2CC2O1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
59,824 | 4.23408 | 0.60081 | 0.55082 | 3.9545 | 83.93 | -0.2508 | -0.0426 | 0.2082 | 2,013.0063 | 0.154965 | -423.020802 | -423.009767 | -423.008822 | -423.059703 | 37.727 | CC(O)CC#CC(C)=O | CC(=O)C#CCC(C)O | false | CC(C)CCCC(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
123,322 | 1.99375 | 1.9297 | 0.9806 | 1.1787 | 71.15 | -0.287 | -0.0649 | 0.2221 | 1,073.8931 | 0.065787 | -414.376942 | -414.3697 | -414.368756 | -414.409042 | 26.237 | C#CC1=NOC=C1C#N | C#Cc1nocc1C#N | false | CCC1CCCC1CC | c1cnoc1 | 118.095 | 29.153 | 0.52758 | 3 | 0 |
60,842 | 1.93222 | 1.41046 | 1.17973 | 1.3388 | 82.47 | -0.2425 | -0.0215 | 0.221 | 1,232.546 | 0.191263 | -404.344733 | -404.334162 | -404.333218 | -404.38023 | 38.503 | CC(C=O)C1(C)NC1C | CC(C=O)C1(C)NC1C | true | CCC(C)C1(C)CC1C | C1CN1 | 127.187 | 36.2307 | 0.5718 | 2 | 1 |
23,857 | 3.40871 | 2.39869 | 1.40793 | 1.1637 | 49.46 | -0.2839 | -0.111 | 0.1729 | 744.623 | 0.047236 | -474.550503 | -474.544632 | -474.543688 | -474.580801 | 21.166 | FC1=NON=CC1=O | O=c1cnonc1F | false | CC1CCCCC1C | O=c1cnonc1 | 116.051 | 20.526 | -0.4311 | 4 | 0 |
64,164 | 2.13822 | 1.48599 | 1.32643 | 1.8597 | 84.18 | -0.2477 | 0.0266 | 0.2743 | 1,138.2179 | 0.178807 | -387.047081 | -387.036988 | -387.036044 | -387.081388 | 38.48 | CC1(C)COC1(C)C#C | C#CC1(C)OCC1(C)C | false | CCC1(C)CCC1(C)C | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
76,309 | 2.2492 | 1.45326 | 1.00847 | 4.5277 | 77.23 | -0.2457 | 0.0125 | 0.2582 | 1,214.6813 | 0.157725 | -419.196316 | -419.186624 | -419.18568 | -419.230871 | 35.111 | CC1C(O)C(C#N)N1C | CC1C(O)C(C#N)N1C | true | CCC1C(C)C(C)C1C | C1CNC1 | 126.159 | 32.6328 | -0.42662 | 3 | 1 |
64,133 | 3.22807 | 1.09584 | 1.02335 | 4.4751 | 78.66 | -0.2782 | 0.0153 | 0.2935 | 1,258.3942 | 0.170759 | -403.174729 | -403.16556 | -403.164616 | -403.209048 | 34.344 | CC1(C)COC(C1)C#N | CC1(C)COC(C#N)C1 | false | CCC1CCC(C)(C)C1 | C1CCOC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
34,222 | 3.79358 | 1.41894 | 1.4074 | 5.2088 | 72.67 | -0.2562 | 0.0131 | 0.2693 | 959.9959 | 0.127366 | -400.762197 | -400.755786 | -400.754842 | -400.792917 | 26.223 | N#CC12OC3CC1C2C3 | N#CC12OC3CC1C2C3 | true | CCC12CC3CC1C2C3 | C1C2CC3C1C3O2 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
46,021 | 5.32496 | 1.02665 | 0.87665 | 2.5621 | 70.06 | -0.254 | -0.0586 | 0.1954 | 1,200.9521 | 0.091333 | -452.809992 | -452.802523 | -452.801578 | -452.842502 | 26.899 | O=C1NC=C(CO1)C#N | N#CC1=CNC(=O)OC1 | false | CCC1CCC(C)CC1 | O=C1NC=CCO1 | 124.099 | 28.1797 | 0.13368 | 3 | 1 |
65,206 | 3.04549 | 1.41535 | 1.24537 | 1.6127 | 77.51 | -0.2309 | 0.0853 | 0.3162 | 1,090.8057 | 0.170749 | -403.081496 | -403.073168 | -403.072224 | -403.114274 | 32.403 | CC1(CO1)C1CC2CN12 | CC1(C2CC3CN32)CO1 | false | CC1(C2CC3CC32)CC1 | C1OC1C1CC2CN21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
13,373 | 5.32924 | 0.97491 | 0.89143 | 0.224 | 85.35 | -0.2232 | 0.0356 | 0.2588 | 1,397.1073 | 0.201198 | -313.098183 | -313.089323 | -313.088379 | -313.132213 | 32.619 | CCCC1=CCCC1 | CCCC1=CCCC1 | true | CCCC1CCCC1 | C1=CCCC1 | 110.2 | 36.842 | 2.8968 | 0 | 0 |
107,238 | 3.05761 | 1.41384 | 1.11012 | 2.4765 | 67.52 | -0.2502 | 0.0418 | 0.292 | 1,098.0671 | 0.133134 | -458.866041 | -458.857663 | -458.856719 | -458.898828 | 31.883 | CC12OC1C1OC21CO | CC12OC1C1OC12CO | false | CCC12CC1C1CC12C | O1C2C1C1OC21 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
44,966 | 2.6502 | 1.78358 | 1.6065 | 3.6045 | 66.14 | -0.2674 | 0.0045 | 0.2719 | 907.9379 | 0.139716 | -459.019314 | -459.012716 | -459.011772 | -459.050182 | 26.715 | O=C1OC2CC1CCO2 | O=C1OC2CC1CCO2 | true | CC1CC2CCCC1C2 | O=C1OC2CC1CCO2 | 128.127 | 28.556 | 0.2959 | 3 | 0 |
125,948 | 2.93286 | 1.59681 | 1.08821 | 4.7619 | 77.55 | -0.2352 | 0.0028 | 0.2379 | 1,099.1005 | 0.151052 | -398.140596 | -398.133086 | -398.132142 | -398.172639 | 29.023 | CC1CCC2=C1NN=N2 | CC1CCc2nn[nH]c21 | false | CC1CCC2CCCC12 | C1Cc2nn[nH]c2C1 | 123.159 | 33.1187 | 0.8544 | 2 | 1 |
44,307 | 3.49825 | 1.94045 | 1.47795 | 3.5099 | 70.46 | -0.2442 | 0.0161 | 0.2603 | 856.3391 | 0.115233 | -416.689256 | -416.683428 | -416.682484 | -416.719258 | 24.587 | N=C1OC2C3C4NC13C24 | N=C1OC2C3C4NC13C42 | false | CC1CC2C3C4CC13C24 | N=C1OC2C3C4NC13C42 | 122.127 | 29.2344 | -0.66733 | 3 | 2 |
114,804 | 2.64319 | 1.30668 | 1.15676 | 3.7372 | 74.62 | -0.2246 | 0.0595 | 0.2842 | 1,168.5317 | 0.170803 | -440.234312 | -440.225444 | -440.2245 | -440.267852 | 33.718 | CC12NCC1OC2CO | CC12NCC1OC2CO | true | CCC1CC2CCC12C | C1OC2CNC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
4,538 | 3.89498 | 1.69086 | 1.18906 | 2.9374 | 64.92 | -0.1828 | 0.0491 | 0.2319 | 966.1198 | 0.118026 | -399.816696 | -399.808172 | -399.807228 | -399.849944 | 30.214 | CN1C=C(O)C(O)=C1 | Cn1cc(O)c(O)c1 | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 113.116 | 28.7426 | 0.4363 | 3 | 2 |
39,408 | 2.49191 | 2.17191 | 1.75212 | 2.8968 | 69.96 | -0.2315 | 0.064 | 0.2955 | 862.9461 | 0.151094 | -439.020573 | -439.014131 | -439.013186 | -439.051082 | 26.88 | C1OCC2OC3C1NC23 | C1OCC2OC3C1NC23 | true | C1CC2CC3C(C1)CC23 | C1OCC2OC3C1NC23 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
17,333 | 3.48293 | 2.15377 | 1.76305 | 2.6368 | 71.04 | -0.2197 | 0.0712 | 0.2909 | 821.7036 | 0.15594 | -343.938701 | -343.931903 | -343.930959 | -343.969137 | 27.715 | CC12NC1CC1NC21 | CC12NC1CC1NC12 | false | CC12CC1CC1CC12 | C1C2NC2C2NC12 | 110.16 | 30.6574 | -0.539 | 2 | 2 |
107,555 | 2.50069 | 1.60377 | 1.11272 | 1.803 | 76.62 | -0.2362 | 0.0094 | 0.2455 | 1,123.4806 | 0.158569 | -423.019364 | -423.010656 | -423.009712 | -423.0526 | 33.099 | CC1=CCC2OC12CO | CC1=CCC2OC12CO | true | CCC12CC1CCC2C | C1=CC2OC2C1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
109,914 | 2.09071 | 1.38605 | 1.06493 | 0.1241 | 93.41 | -0.2354 | 0.0284 | 0.2638 | 1,314.3333 | 0.229217 | -352.37811 | -352.368127 | -352.367182 | -352.412284 | 38.665 | CCC1C(C)C=CC1C | CCC1C(C)C=CC1C | true | CCC1C(C)CCC1C | C1=CCCC1 | 124.227 | 41.249 | 2.8546 | 0 | 0 |
32,694 | 6.118 | 0.79535 | 0.71319 | 3.7004 | 83.06 | -0.183 | 0.0364 | 0.2194 | 1,624.2296 | 0.158038 | -419.238062 | -419.228264 | -419.22732 | -419.274024 | 34.703 | CCN=C1NC(C)=CO1 | CCN=c1[nH]c(C)co1 | false | CCCC1CCC(C)C1 | N=c1[nH]cco1 | 126.159 | 33.8997 | 0.83672 | 2 | 1 |
71,819 | 3.41004 | 1.63398 | 1.51601 | 0.9492 | 69.78 | -0.244 | 0.0722 | 0.3162 | 910.9123 | 0.137278 | -421.76564 | -421.75907 | -421.758125 | -421.796139 | 27.898 | OC12CC3C4OC4C1C23 | OC12CC3C4OC4C1C32 | false | CC12CC3C4CC4C1C32 | C1C2C3OC3C3C1C23 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
10,795 | 4.75128 | 1.58541 | 1.2582 | 2.0589 | 57.65 | -0.2631 | -0.0404 | 0.2227 | 901.3196 | 0.107362 | -419.734106 | -419.727153 | -419.726209 | -419.765828 | 25.354 | O=C1CCC(=O)OC1 | O=C1CCC(=O)OC1 | true | CC1CCC(C)CC1 | O=C1CCC(=O)OC1 | 114.1 | 25.2 | -0.1075 | 3 | 0 |
48,707 | 3.89848 | 1.14247 | 1.011 | 1.7919 | 71.17 | -0.2578 | -0.0364 | 0.2214 | 1,158.7014 | 0.123371 | -437.826305 | -437.818563 | -437.817619 | -437.85885 | 29.139 | O=CC12CC3(CO3)C1N2 | O=CC12CC3(CO3)C1N2 | true | CCC12CC1C1(CC1)C2 | C1OC12CC1NC12 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
119,105 | 1.86371 | 1.0266 | 0.72033 | 1.922 | 88.69 | -0.244 | 0.0348 | 0.2788 | 1,667.5397 | 0.179275 | -387.054162 | -387.043286 | -387.042342 | -387.092212 | 37.743 | CCCC1(CO1)C#CC | CC#CC1(CCC)CO1 | false | CCCC1(CCC)CC1 | C1CO1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
62,933 | 2.58835 | 1.56065 | 1.48277 | 2.6501 | 76.61 | -0.2378 | 0.0699 | 0.3077 | 1,032.7901 | 0.1833 | -424.217993 | -424.209586 | -424.208642 | -424.250327 | 33.686 | CC1(O)C2CCCC1O2 | CC1(O)C2CCCC1O2 | true | CC1(C)C2CCCC1C2 | C1CC2CC(C1)O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
65,984 | 2.27549 | 1.53106 | 1.38533 | 2.7135 | 75.57 | -0.2418 | 0.019 | 0.2608 | 1,061.1021 | 0.15989 | -419.179453 | -419.17079 | -419.169845 | -419.212746 | 32.479 | CC1(COC1=N)C1CN1 | CC1(C2CN2)COC1=N | false | CC1CCC1(C)C1CC1 | N=C1OCC1C1CN1 | 126.159 | 33.5764 | -0.02803 | 3 | 2 |
93,973 | 2.98215 | 1.1887 | 0.88367 | 4.1879 | 79.51 | -0.2157 | -0.0338 | 0.1819 | 1,272.9715 | 0.148063 | -439.120747 | -439.1119 | -439.110956 | -439.154159 | 33.4 | NC1=C(CCC1O)C=O | NC1=C(C=O)CCC1O | false | CCC1CCC(C)C1C | C1=CCCC1 | 127.143 | 32.5182 | -0.4472 | 3 | 2 |
108,646 | 2.21798 | 1.57457 | 0.93689 | 2.2817 | 78.68 | -0.2354 | -0.0161 | 0.2193 | 1,221.4658 | 0.147117 | -439.113488 | -439.104199 | -439.103255 | -439.148383 | 33.193 | CC1=C(CO)C(=N)OC1 | CC1=C(CO)C(=N)OC1 | true | CCC1C(C)CCC1C | N=C1C=CCO1 | 127.143 | 33.4645 | 0.30267 | 3 | 2 |
112,304 | 2.95227 | 1.25843 | 0.96441 | 3.2376 | 80.02 | -0.2163 | -0.014 | 0.2023 | 1,257.8797 | 0.171217 | -403.152975 | -403.144474 | -403.14353 | -403.186192 | 32.595 | CCN1CC(=O)C2CC12 | CCN1CC(=O)C2CC21 | false | CCC1CC(C)C2CC12 | O=C1CNC2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
45,432 | 2.55651 | 1.6821 | 1.65175 | 2.8415 | 70.27 | -0.2245 | -0.0152 | 0.2093 | 933.746 | 0.15061 | -439.100085 | -439.092859 | -439.091915 | -439.131787 | 28.636 | O=C1CC2CNC1CO2 | O=C1CC2CNC1CO2 | true | CC1CC2CCC1CC2 | O=C1CC2CNC1CO2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
94,702 | 3.1303 | 1.17891 | 1.01568 | 1.4596 | 85.09 | -0.253 | 0.0766 | 0.3296 | 1,278.1367 | 0.207259 | -388.300461 | -388.291604 | -388.29066 | -388.333311 | 35.759 | CC12CC1CC(O)CC2 | CC12CCC(O)CC1C2 | false | CC1CCC2(C)CC2C1 | C1CCC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
36,792 | 8.86702 | 0.50321 | 0.49377 | 2.3276 | 79.63 | -0.2622 | 0.0526 | 0.3148 | 2,167.7197 | 0.156112 | -422.953958 | -422.94395 | -422.943006 | -422.990458 | 34.786 | C#CCCOCC1CO1 | C#CCCOCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 126.155 | 34.009 | 0.4251 | 2 | 0 |
79,928 | 2.51325 | 1.59893 | 1.30398 | 0.8359 | 72.42 | -0.2332 | 0.0193 | 0.2525 | 1,061.3644 | 0.146036 | -439.092177 | -439.083137 | -439.082193 | -439.125768 | 33.171 | CC1=NC2C(O)C2(C)O1 | CC1=NC2C(O)C2(C)O1 | true | CC1CC2C(C)C2(C)C1 | C1=NC2CC2O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
123,317 | 2.00096 | 1.92973 | 0.98235 | 4.5021 | 75.83 | -0.2568 | -0.035 | 0.2218 | 1,086.8632 | 0.079149 | -394.533839 | -394.526469 | -394.525525 | -394.565944 | 27.175 | C#CC1=NNC=C1C#N | C#Cc1n[nH]cc1C#N | false | CCC1CCCC1CC | c1cn[nH]c1 | 117.111 | 31.2377 | 0.26268 | 2 | 1 |
97,397 | 6.13401 | 0.73042 | 0.71367 | 1.223 | 78 | -0.2488 | 0.02 | 0.2688 | 1,618.2649 | 0.145976 | -439.000349 | -438.991795 | -438.990851 | -439.03487 | 31.01 | CN=COC1C2CC1O2 | CN=COC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
84,893 | 1.98176 | 1.7419 | 1.24037 | 3.8377 | 83.65 | -0.2513 | 0.0124 | 0.2637 | 1,116.1152 | 0.172662 | -366.053706 | -366.045139 | -366.044195 | -366.086713 | 32.896 | CC1C=CCCC1C#N | CC1C=CCCC1C#N | true | CCC1CCCCC1C | C1=CCCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
36,874 | 4.81706 | 0.91029 | 0.82025 | 0.9166 | 81.52 | -0.2392 | 0.0374 | 0.2766 | 1,456.8701 | 0.172026 | -403.153822 | -403.145308 | -403.144364 | -403.188007 | 31.727 | C1CC1OC1=NCCC1 | C1CN=C(OC2CC2)C1 | false | C1CCC(CC2CC2)C1 | C1CN=C(OC2CC2)C1 | 125.171 | 35.643 | 1.3577 | 2 | 0 |
117,972 | 1.983 | 1.20142 | 0.82819 | 2.2964 | 69.44 | -0.261 | 0.0028 | 0.2638 | 1,433.2767 | 0.156033 | -497.312661 | -497.301894 | -497.300949 | -497.350169 | 36.128 | COCC(O)C(=O)OC | COCC(O)C(=O)OC | true | CCCC(C)C(C)CC | 134.131 | 29.8988 | -0.8333 | 4 | 1 | |
76,945 | 2.83987 | 1.10021 | 0.99865 | 1.6079 | 75.63 | -0.2552 | -0.0417 | 0.2135 | 1,250.7317 | 0.144013 | -439.096281 | -439.086363 | -439.085419 | -439.131265 | 34.68 | CC1N(C=O)C1(C)C=O | CC1N(C=O)C1(C)C=O | true | CCC1C(C)C1(C)CC | C1CN1 | 127.143 | 31.834 | -0.1955 | 2 | 0 |
21,484 | 5.07996 | 1.73507 | 1.29395 | 8.2732 | 66.84 | -0.2219 | -0.045 | 0.177 | 865.8633 | 0.098227 | -390.989717 | -390.982503 | -390.981559 | -391.021238 | 26.036 | NC(=[NH2+])C1=NC=N[N-]1 | NC(=[NH2+])c1ncn[n-]1 | false | CC(C)C1CCCC1 | c1nc[n-]n1 | 111.108 | 25.5738 | -3.1018 | 2 | 2 |
119,306 | 2.24509 | 1.18612 | 0.91221 | 0.8511 | 77.56 | -0.2536 | 0.0241 | 0.2777 | 1,335.4299 | 0.156684 | -422.963618 | -422.953751 | -422.952807 | -422.999068 | 35.462 | OCCC1(CCO1)C#C | C#CC1(CCO)CCO1 | false | CCCC1(CC)CCC1 | C1COC1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
96,136 | 2.46872 | 1.61741 | 1.227 | 1.3283 | 84.51 | -0.2364 | 0.08 | 0.3164 | 1,128.5184 | 0.208426 | -388.286866 | -388.278802 | -388.277858 | -388.318835 | 33.352 | CC1CCOC2CC1C2 | CC1CCOC2CC1C2 | true | CC1CCCC2CC1C2 | C1COC2CC(C1)C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
62,624 | 2.33614 | 1.85082 | 1.61355 | 1.7856 | 73.91 | -0.2467 | 0.0703 | 0.317 | 951.9914 | 0.158586 | -422.978794 | -422.970794 | -422.96985 | -423.010448 | 33.092 | CC1(O)C2C3CC1(O)C23 | CC1(O)C2C3CC1(O)C32 | false | CC1(C)C2C3CC1(C)C32 | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
65,090 | 2.89307 | 1.46648 | 1.18277 | 1.5359 | 82.66 | -0.2241 | 0.0838 | 0.3079 | 1,130.9142 | 0.182002 | -387.037849 | -387.029323 | -387.028379 | -387.070803 | 33.76 | CC1(CC1)C12CC1CO2 | CC1(C23CC2CO3)CC1 | false | CC1(C23CCC2C3)CC1 | C1CC1C12CC1CO2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
14,559 | 3.07317 | 2.10608 | 1.59721 | 1.4853 | 67.57 | -0.2253 | 0.0731 | 0.2984 | 873.6988 | 0.152239 | -384.880737 | -384.872631 | -384.871687 | -384.912899 | 30.119 | COC1(C)C2COC12 | COC1(C)C2COC21 | false | CCC1(C)C2CCC21 | C1OC2CC12 | 114.144 | 28.644 | 0.4201 | 2 | 0 |
21,962 | 6.96073 | 1.10359 | 1.01942 | 2.3734 | 62.32 | -0.2621 | 0.006 | 0.2681 | 1,108.5653 | 0.121178 | -395.994886 | -395.987453 | -395.986509 | -396.027607 | 25.88 | OCCN1C=NC=N1 | OCCn1cncn1 | false | CCCC1CCCC1 | c1nc[nH]n1 | 113.12 | 27.1078 | -0.7296 | 4 | 1 |
14,698 | 12.15676 | 0.51632 | 0.50452 | 0 | 89.46 | -0.2381 | 0.0615 | 0.2997 | 2,290.282 | 0.198334 | -313.062302 | -313.051639 | -313.050695 | -313.100308 | 36.574 | CCCC#CCCC | CCCC#CCCC | true | CCCCCCCC | 110.2 | 37.592 | 2.59 | 0 | 0 | |
32,894 | 6.51931 | 0.80016 | 0.72235 | 2.7292 | 80.86 | -0.1905 | 0.0338 | 0.2243 | 1,598.8221 | 0.159414 | -419.242639 | -419.233254 | -419.23231 | -419.277751 | 33.164 | CCOC1=CN(C)C=N1 | CCOc1cn(C)cn1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 34.377 | 0.8188 | 3 | 0 |
62,637 | 2.83014 | 1.92191 | 1.67602 | 1.5866 | 65.05 | -0.2357 | 0.0699 | 0.3056 | 871.8343 | 0.136284 | -458.942367 | -458.935218 | -458.934274 | -458.973415 | 29.188 | CC1(O)C2C3OC1OC23 | CC1(O)C2OC3C(O2)C31 | false | CC1(C)C2CC3C(C2)C31 | C1C2OC3C1C3O2 | 128.127 | 27.6478 | -0.5091 | 3 | 1 |
5,850 | 2.88409 | 1.36496 | 1.19619 | 2.6043 | 74.17 | -0.2616 | 0.0665 | 0.3281 | 1,137.9848 | 0.196791 | -387.341548 | -387.330963 | -387.330019 | -387.376607 | 39.071 | CC(CO)C(C)(C)O | CC(CO)C(C)(C)O | true | CCC(C)C(C)(C)C | 118.176 | 32.5476 | 0.3857 | 2 | 2 | |
15,385 | 3.68622 | 1.13407 | 0.93666 | 0.8513 | 79.03 | -0.2283 | 0.0349 | 0.2632 | 1,279.7511 | 0.163602 | -327.864689 | -327.855665 | -327.85472 | -327.898565 | 32.974 | CCCN1CC1C#C | C#CC1CN1CCC | false | CCCC1CC1CC | C1CN1 | 109.172 | 34.485 | 0.7138 | 1 | 0 |
90,509 | 4.52314 | 0.92011 | 0.89891 | 1.5375 | 85.36 | -0.2367 | 0.0487 | 0.2854 | 1,383.4968 | 0.169419 | -365.92662 | -365.917611 | -365.916667 | -365.960759 | 34.353 | CC1CC2C1N2CC#C | C#CCN1C2CC(C)C21 | false | CCCC1C2CC(C)C12 | C1CC2NC12 | 121.183 | 36.896 | 0.7122 | 1 | 0 |
15,242 | 3.0436 | 1.64879 | 1.45918 | 0.8547 | 67.8 | -0.2321 | 0.0374 | 0.2695 | 938.6209 | 0.127294 | -383.666755 | -383.657903 | -383.656959 | -383.700042 | 31.652 | COC1C(O)C1C#C | C#CC1C(O)C1OC | false | CCC1C(C)C1CC | C1CC1 | 112.128 | 29.1268 | -0.3747 | 2 | 1 |
38,488 | 3.23617 | 1.69527 | 1.55593 | 1.3173 | 80.87 | -0.2109 | 0.0722 | 0.2831 | 953.8385 | 0.173476 | -365.943782 | -365.936897 | -365.935953 | -365.974482 | 29.549 | C1C2CC34CC3(CC4)N12 | C1C2CC34CCC3(C4)N12 | false | C1C2CC34CCC3(C4)C12 | C1C2CC34CCC3(C4)N12 | 121.183 | 34.126 | 0.997 | 1 | 0 |
68,072 | 2.62499 | 1.70554 | 1.24573 | 1.7853 | 75.5 | -0.2373 | 0.0143 | 0.2516 | 1,030.968 | 0.159324 | -423.022868 | -423.014966 | -423.014022 | -423.054363 | 32.979 | OC12CC(O)(C1)C=CC2 | OC12C=CCC(O)(C1)C2 | false | CC12CCCC(C)(C1)C2 | C1=CC2CC(C1)C2 | 126.155 | 32.8906 | 0.2023 | 2 | 2 |
123,301 | 3.75399 | 1.34642 | 1.00369 | 5.3849 | 79.19 | -0.2343 | -0.0041 | 0.2302 | 1,112.3861 | 0.101934 | -395.658132 | -395.650909 | -395.649965 | -395.690022 | 27.059 | C#CC1=C2CCN2N=N1 | C#Cc1nnn2c1CC2 | false | CCC1CCC2CCC12 | c1nnn2c1CC2 | 119.127 | 31.661 | -0.1845 | 3 | 0 |
68,757 | 2.51659 | 1.71296 | 1.24293 | 3.4655 | 72.4 | -0.2419 | 0.0211 | 0.2631 | 1,038.7941 | 0.147788 | -439.121895 | -439.113341 | -439.112397 | -439.154572 | 32.863 | CC12CC1(O)C(=O)NC2 | CC12CNC(=O)C1(O)C2 | false | CC1CCC2(C)CC12C | O=C1NCC2CC12 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
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