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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
98,419 | 2.17531 | 1.3204 | 1.06453 | 2.8708 | 80.68 | -0.2343 | 0.0337 | 0.268 | 1,277.0466 | 0.181455 | -420.429751 | -420.419326 | -420.418381 | -420.465192 | 37.539 | CNC(=O)C1(C)NC1C | CNC(=O)C1(C)NC1C | true | CCC(C)C1(C)CC1C | C1CN1 | 128.175 | 35.0694 | -0.5172 | 2 | 2 |
117,715 | 3.03725 | 0.67789 | 0.64395 | 0.072 | 100.2 | -0.2899 | 0.0771 | 0.367 | 2,003.0799 | 0.272721 | -354.778812 | -354.766336 | -354.765392 | -354.81726 | 45.67 | CCCC(C)(C)CCC | CCCC(C)(C)CCC | true | CCCC(C)(C)CCC | 128.259 | 43.597 | 3.6128 | 0 | 0 | |
63,357 | 2.48807 | 1.46896 | 1.16115 | 4.2117 | 78.23 | -0.2576 | 0.0058 | 0.2634 | 1,138.5484 | 0.157907 | -423.082796 | -423.073796 | -423.072851 | -423.117526 | 33.7 | CC1(C)OC(=O)CC=C1 | CC1(C)C=CCC(=O)O1 | false | CC1CCCC(C)(C)C1 | O=C1CC=CCO1 | 126.155 | 33.928 | 1.2681 | 2 | 0 |
129,964 | 5.54931 | 0.97081 | 0.88483 | 3.1336 | 75.84 | -0.2133 | 0.0294 | 0.2428 | 1,314.7368 | 0.138781 | -414.207786 | -414.199638 | -414.198694 | -414.241156 | 30.625 | NC1=NC(=NN1)C1CC1 | Nc1nc(C2CC2)n[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CC2)n[nH]1 | 124.147 | 32.7701 | 0.2643 | 3 | 2 |
93,262 | 1.96228 | 1.76583 | 1.39959 | 3.9036 | 75.69 | -0.254 | 0.0337 | 0.2877 | 1,063.5478 | 0.170329 | -440.309457 | -440.300145 | -440.299201 | -440.342966 | 35.389 | CC1(C)C(O)COC1=N | CC1(C)C(=N)OCC1O | false | CC1CCC(C)C1(C)C | N=C1CCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
12,891 | 2.62262 | 2.19213 | 1.75262 | 1.0586 | 66.8 | -0.2423 | 0.067 | 0.3094 | 848.0336 | 0.154562 | -384.931463 | -384.923807 | -384.922862 | -384.962797 | 30.059 | OC1C2CCCC12O | OC1C2CCCC12O | true | CC1C2CCCC12C | C1CC2CC2C1 | 114.144 | 28.2976 | -0.1079 | 2 | 2 |
42,772 | 2.49832 | 1.94446 | 1.6217 | 1.8674 | 76.4 | -0.2048 | -0.0094 | 0.1954 | 918.7221 | 0.149554 | -401.900006 | -401.893063 | -401.892119 | -401.931124 | 28.271 | O=C1C2CC11CCN1C2 | O=C1C2CN3CCC13C2 | false | CC1C2CC3CCC31C2 | O=C1C2CN3CCC13C2 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
119,188 | 1.94365 | 1.21805 | 0.84717 | 3.1101 | 73.62 | -0.2773 | 0.0042 | 0.2816 | 1,385.0905 | 0.144911 | -439.073805 | -439.063744 | -439.0628 | -439.10943 | 35.17 | CC1OC1(CCO)C#N | CC1OC1(C#N)CCO | false | CCCC1(CC)CC1C | C1CO1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
67,422 | 2.81318 | 1.52582 | 1.28307 | 1.136 | 77.55 | -0.2137 | 0.041 | 0.2546 | 1,016.7481 | 0.123896 | -400.639484 | -400.631789 | -400.630845 | -400.671296 | 30.668 | OC12C3NC1CC23C#C | C#CC12CC3NC1C32O | false | CCC12CC3CC1C32C | C1C2NC3C1C23 | 121.139 | 31.5445 | -0.9052 | 2 | 2 |
81,938 | 2.14991 | 1.83626 | 1.1212 | 2.2374 | 77.25 | -0.2333 | 0.0018 | 0.235 | 1,119.4728 | 0.158116 | -423.022074 | -423.013148 | -423.012204 | -423.055403 | 33.673 | CC1=C(C)C(O)C2OC12 | CC1=C(C)C2OC2C1O | false | CC1C(C)C2CC2C1C | C1=CC2OC2C1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
53,768 | 4.00593 | 0.62037 | 0.54686 | 6.6424 | 70.16 | -0.2695 | -0.0397 | 0.2298 | 1,874.5918 | 0.098214 | -473.834203 | -473.824254 | -473.82331 | -473.872436 | 32.29 | NC(=O)C#CCOC=O | NC(=O)C#CCOC=O | true | CCCCCCC(C)C | 127.099 | 28.9864 | -1.3519 | 3 | 1 | |
78,830 | 3.09365 | 1.50162 | 1.22524 | 3.8433 | 68.29 | -0.2584 | 0.0007 | 0.2591 | 996.28 | 0.113372 | -416.735884 | -416.728679 | -416.727735 | -416.76754 | 27.753 | OC1C2C3C1C(C#N)N23 | N#CC1C2C(O)C3C2N13 | false | CCC1C2C(C)C3C1C23 | C1C2CN3C1C23 | 122.127 | 28.3128 | -1.06432 | 3 | 1 |
81,328 | 2.81432 | 1.35784 | 1.22792 | 1.4851 | 84.41 | -0.2435 | 0.0735 | 0.317 | 1,159.0048 | 0.206264 | -388.280631 | -388.271723 | -388.270778 | -388.313232 | 36.216 | CC1(C)CC2CC1C2O | CC1(C)CC2CC1C2O | true | CC1C2CC1C(C)(C)C2 | C1CC2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
114,494 | 2.7206 | 1.33035 | 1.06637 | 1.8026 | 75.68 | -0.2463 | -0.0293 | 0.217 | 1,190.7166 | 0.157967 | -423.016237 | -423.00766 | -423.006716 | -423.049984 | 32.039 | CCC1OC2CC(=O)C12 | CCC1OC2CC(=O)C12 | true | CCC1CC2CC(C)C12 | O=C1CC2OCC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
103,597 | 2.65182 | 1.12796 | 0.9594 | 1.3074 | 89.09 | -0.2503 | 0.0711 | 0.3214 | 1,399.8286 | 0.226228 | -389.497368 | -389.486663 | -389.485719 | -389.532229 | 41.523 | CCC1(C)CC(C)(O)C1 | CCC1(C)CC(C)(O)C1 | true | CCC1(C)CC(C)(C)C1 | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
76,511 | 3.18414 | 1.26396 | 1.15522 | 1.4008 | 72.56 | -0.2241 | 0.0529 | 0.277 | 1,114.1587 | 0.14729 | -438.998754 | -438.990538 | -438.989594 | -439.031381 | 32.065 | OC1C(O)C11CC2NC12 | OC1C(O)C12CC1NC12 | false | CC1C(C)C12CC1CC12 | C1CC12CC1NC12 | 127.143 | 29.7753 | -1.5477 | 3 | 3 |
96,689 | 2.1954 | 1.50527 | 0.9904 | 3.039 | 77.57 | -0.2314 | -0.0293 | 0.2022 | 1,216.3968 | 0.146616 | -435.26616 | -435.256525 | -435.255581 | -435.301216 | 34.462 | CN=C(N1CC1)C(N)=O | CN=C(C(N)=O)N1CC1 | false | CCC(C(C)C)C1CC1 | C1CN1 | 127.147 | 34.1264 | -1.1844 | 2 | 1 |
123,602 | 4.18569 | 1.69211 | 1.45557 | 5.0396 | 66.47 | -0.2743 | -0.0356 | 0.2388 | 862.1416 | 0.103885 | -432.746239 | -432.740579 | -432.739635 | -432.776146 | 23.403 | C1C2CN1C1=NON=C21 | C1C2CN1c1nonc12 | false | C1CC2C3CC(C3)C2C1 | C1C2CN1c1nonc12 | 123.115 | 29.252 | -0.0132 | 4 | 0 |
5,630 | 3.26108 | 1.79582 | 1.16887 | 2.7751 | 63.19 | -0.1946 | 0.0353 | 0.2299 | 968.0586 | 0.119372 | -399.807343 | -399.799394 | -399.79845 | -399.84004 | 28.743 | NC1=COC=C1CO | Nc1cocc1CO | false | CCC1CCCC1C | c1ccoc1 | 113.116 | 29.0432 | 0.3541 | 3 | 2 |
99,800 | 2.38744 | 0.97537 | 0.86343 | 3.3928 | 85.63 | -0.2474 | 0.0161 | 0.2636 | 1,485.6766 | 0.156338 | -382.046824 | -382.035727 | -382.034783 | -382.084086 | 38.196 | CNC(C)(C#N)C#CC | CC#CC(C)(C#N)NC | false | CCCC(C)(CC)CC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
110,324 | 2.12545 | 1.59603 | 1.08606 | 2.4232 | 79.88 | -0.2272 | 0.0789 | 0.3061 | 1,213.8006 | 0.179915 | -424.178724 | -424.169013 | -424.168069 | -424.212909 | 35.968 | COC1C2C(C)OC12C | COC1C2C(C)OC12C | true | CCC1C2C(C)CC12C | C1OC2CC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
85,828 | 2.47874 | 1.31698 | 1.09095 | 4.8614 | 80.18 | -0.2233 | 0.0263 | 0.2495 | 1,208.1318 | 0.170028 | -399.309323 | -399.299498 | -399.298554 | -399.343464 | 36.475 | CC1N(C)CC1(N)C#N | CC1N(C)CC1(N)C#N | true | CCC1(C)CC(C)C1C | C1CNC1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
80,160 | 2.48241 | 1.64142 | 1.36181 | 5.3519 | 66.11 | -0.2551 | -0.0819 | 0.1733 | 982.7407 | 0.112264 | -457.796606 | -457.788938 | -457.787994 | -457.829016 | 28.508 | CC1C2OC(=O)C(=O)C12 | CC1C2OC(=O)C(=O)C12 | true | CC1CC2C(C)C2C1C | O=C1OC2CC2C1=O | 126.111 | 27.541 | -0.2532 | 3 | 0 |
99,599 | 2.23051 | 1.23803 | 0.99999 | 2.036 | 71.79 | -0.282 | 0.0196 | 0.3016 | 1,248.634 | 0.145481 | -439.074439 | -439.064699 | -439.063755 | -439.109527 | 34.784 | CC1(CO1)C(CO)C#N | CC1(C(C#N)CO)CO1 | false | CCC(CC)C1(C)CC1 | C1CO1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
8,248 | 5.82468 | 1.12126 | 0.99643 | 3.4194 | 67.86 | -0.2518 | 0.0317 | 0.2836 | 1,123.9462 | 0.1178 | -362.652891 | -362.644969 | -362.644024 | -362.685783 | 28.85 | O=C1CC(CC#C)N1 | C#CCC1CC(=O)N1 | false | CCCC1CC(C)C1 | O=C1CCN1 | 109.128 | 29.9977 | -0.1018 | 1 | 1 |
20,457 | 6.33663 | 1.42105 | 1.26417 | 4.2751 | 59.73 | -0.2735 | -0.042 | 0.2314 | 913.9467 | 0.097057 | -394.709161 | -394.702827 | -394.701883 | -394.74035 | 22.915 | C1NC1C1=NON=C1 | c1nonc1C1CN1 | false | C1CCC(C2CC2)C1 | c1nonc1C1CN1 | 111.104 | 25.0417 | -0.2861 | 4 | 1 |
46,250 | 3.14454 | 1.46369 | 1.22653 | 3.972 | 73.59 | -0.2339 | 0.0237 | 0.2576 | 1,037.8157 | 0.137227 | -417.947976 | -417.94058 | -417.939636 | -417.980035 | 28.685 | N=C1OCC11CC2NC12 | N=C1OCC12CC1NC12 | false | CC1CCC12CC1CC12 | N=C1OCC12CC1NC12 | 124.143 | 31.4404 | -0.27563 | 3 | 2 |
35,418 | 2.69142 | 1.61307 | 1.33247 | 1.9972 | 77.6 | -0.2462 | 0.0067 | 0.2529 | 1,006.5555 | 0.13652 | -384.643785 | -384.636265 | -384.63532 | -384.676046 | 29.38 | C#CC1OC2C=CCC12 | C#CC1OC2C=CCC12 | true | CCC1CC2CCCC12 | C1=CC2OCC2C1 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
126,136 | 4.51899 | 1.09493 | 0.89095 | 2.9675 | 73.6 | -0.281 | -0.058 | 0.2231 | 1,269.3991 | 0.124813 | -434.098632 | -434.090395 | -434.089451 | -434.132434 | 29.079 | CCC(=O)N1N=CC=N1 | CCC(=O)n1nccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 125.131 | 30.9395 | 0.3283 | 4 | 0 |
80,321 | 3.70399 | 1.25143 | 1.19689 | 1.6636 | 74.45 | -0.2184 | -0.0301 | 0.1883 | 1,058.3055 | 0.112376 | -416.756252 | -416.748282 | -416.747338 | -416.788583 | 30.425 | OC1C2NC(=NC12)C#C | C#CC1=NC2C(O)C2N1 | false | CCC1CC2C(C)C2C1 | C1=NC2CC2N1 | 122.127 | 32.9865 | -1.267 | 3 | 2 |
104,781 | 1.92786 | 1.70153 | 1.13144 | 1.4661 | 84.76 | -0.231 | 0.0829 | 0.3139 | 1,220.0794 | 0.204412 | -388.258492 | -388.248903 | -388.247959 | -388.292608 | 36.935 | CCC1(CC)OC2CC12 | CCC1(CC)OC2CC21 | false | CCC1(CC)CC2CC21 | C1OC2CC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
2,074 | 4.31465 | 2.53414 | 1.76931 | 2.5308 | 60.57 | -0.2122 | -0.0149 | 0.1973 | 721.1196 | 0.139234 | -325.798735 | -325.792308 | -325.791364 | -325.829108 | 24.367 | O=C1CCCNC1 | O=C1CCCNC1 | true | CC1CCCCC1 | O=C1CCCNC1 | 99.133 | 27.1107 | -0.0611 | 2 | 1 |
97,378 | 2.85175 | 0.87446 | 0.74626 | 5.3078 | 76.46 | -0.2528 | -0.0482 | 0.2046 | 1,526.1547 | 0.121753 | -434.074766 | -434.064855 | -434.063911 | -434.111117 | 33.348 | CN=CNC(C=O)C#N | CN=CNC(C#N)C=O | false | CCCCC(CC)CC | 125.131 | 33.0167 | -0.67482 | 3 | 1 | |
6,278 | 3.75819 | 1.02515 | 0.96194 | 3.5656 | 72.41 | -0.3003 | 0.0117 | 0.312 | 1,285.6529 | 0.163365 | -365.081232 | -365.071514 | -365.07057 | -365.116239 | 34.494 | CC(C)CC(O)C#N | CC(C)CC(O)C#N | true | CCC(C)CC(C)C | 113.16 | 31.0748 | 0.91698 | 2 | 1 | |
33,158 | 5.10878 | 0.78392 | 0.71762 | 2.8982 | 71.1 | -0.1982 | 0.0298 | 0.228 | 1,525.837 | 0.136755 | -455.171336 | -455.162481 | -455.161537 | -455.205753 | 31.936 | OCCN1C=NC(O)=C1 | OCCn1cnc(O)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 128.131 | 30.9776 | -0.419 | 4 | 2 |
16,662 | 2.90115 | 2.28278 | 1.75879 | 2.6044 | 66.32 | -0.2562 | 0.0822 | 0.3384 | 826.5047 | 0.154908 | -384.939528 | -384.93232 | -384.931375 | -384.970536 | 28.599 | CC1C2OC2CC1O | CC1C(O)CC2OC21 | false | CC1CC2CC2C1C | C1CC2OC2C1 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
96,209 | 2.72255 | 1.36192 | 0.95645 | 1.4768 | 87.02 | -0.2323 | -0.0201 | 0.2123 | 1,231.5699 | 0.159449 | -385.880077 | -385.871394 | -385.870449 | -385.91314 | 33.826 | OC1CCCC=C1C#C | C#CC1=CCCCC1O | false | CCC1CCCCC1C | C1=CCCCC1 | 122.167 | 36.7738 | 1.0908 | 1 | 1 |
21,799 | 6.80144 | 1.1872 | 1.08998 | 1.7178 | 56.56 | -0.2726 | -0.0497 | 0.2229 | 1,010.4542 | 0.083484 | -414.66586 | -414.658944 | -414.658 | -414.698845 | 23.114 | O=CCC1=NC=NO1 | O=CCc1ncno1 | false | CCCC1CCCC1 | c1ncon1 | 112.088 | 24.066 | -0.189 | 4 | 0 |
117,174 | 2.73238 | 0.8938 | 0.69709 | 1.1996 | 73.47 | -0.263 | 0.0211 | 0.2841 | 1,621.9153 | 0.169115 | -477.423877 | -477.41343 | -477.412486 | -477.460116 | 37.234 | CCOC(=N)C(O)CO | CCOC(=N)C(O)CO | true | CCCC(C)C(C)CC | 133.147 | 32.4453 | -0.64663 | 4 | 3 | |
92,836 | 2.28851 | 1.64611 | 1.5291 | 2.6184 | 77.29 | -0.2419 | -0.0029 | 0.239 | 1,005.6143 | 0.158996 | -422.999822 | -422.991456 | -422.990511 | -423.032256 | 33.09 | OC1CC=C2CCC12O | OC1CC=C2CCC21O | false | CC1CCC2CCC12C | C1=C2CCC2CC1 | 126.155 | 32.8906 | 0.2023 | 2 | 2 |
46,482 | 3.0826 | 1.52212 | 1.10742 | 6.0551 | 63.63 | -0.253 | -0.0892 | 0.1638 | 1,031.8493 | 0.101266 | -473.832676 | -473.825157 | -473.824212 | -473.86544 | 27.336 | O=C1OCC2(CN2)C1=O | O=C1OCC2(CN2)C1=O | true | CC1CCC2(CC2)C1C | O=C1OCC2(CN2)C1=O | 127.099 | 26.6997 | -1.5457 | 4 | 1 |
51,996 | 5.2249 | 0.74301 | 0.6643 | 6.0986 | 67.32 | -0.2582 | -0.0469 | 0.2113 | 1,586.3864 | 0.110635 | -491.112639 | -491.103266 | -491.102322 | -491.14861 | 31.305 | N=COCC(=O)NC=O | N=COCC(=O)NC=O | true | CCCCC(C)CCC | 130.103 | 28.9424 | -1.11733 | 4 | 2 | |
112,836 | 2.88986 | 1.14924 | 0.93513 | 1.744 | 85.01 | -0.253 | 0.0877 | 0.3407 | 1,370.1286 | 0.20618 | -388.299757 | -388.290566 | -388.289622 | -388.333613 | 35.393 | CCC1CC(C)C2OC12 | CCC1CC(C)C2OC12 | true | CCC1CC(C)C2CC12 | C1CC2OC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
112,230 | 1.86085 | 0.68816 | 0.56075 | 5.7668 | 74.77 | -0.2742 | -0.0599 | 0.2142 | 1,911.3703 | 0.120672 | -434.100705 | -434.089729 | -434.088785 | -434.14218 | 35.163 | [NH3+]CC1[N-]C(=O)C1C#N | N#CC1C(=O)[N-]C1C[NH3+] | false | CCC1CC(C)C1CC | O=C1CC[N-]1 | 125.131 | 29.0121 | -1.34942 | 2 | 1 |
88,730 | 3.48356 | 0.88214 | 0.76352 | 3.4026 | 81.88 | -0.2441 | -0.0237 | 0.2203 | 1,516.6383 | 0.169704 | -403.117289 | -403.107919 | -403.106975 | -403.152496 | 34.32 | CC1CC1C1NC1C=O | CC1CC1C1NC1C=O | true | CCC1CC1C1CC1C | C1CC1C1CN1 | 125.171 | 34.0467 | 0.1817 | 2 | 1 |
59,634 | 2.67888 | 1.13129 | 1.01445 | 1.5963 | 88.3 | -0.2321 | 0.0215 | 0.2536 | 1,344.4555 | 0.205349 | -388.3175 | -388.307614 | -388.30667 | -388.352009 | 37.528 | CC(O)C1CCC(C)=C1 | CC1=CC(C(C)O)CC1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
9,907 | 4.53864 | 0.86551 | 0.82054 | 1.3125 | 78.76 | -0.2609 | 0.0806 | 0.3415 | 1,477.8756 | 0.198978 | -350.193488 | -350.183767 | -350.182823 | -350.228257 | 35.572 | CC1(CCCO)CC1 | CC1(CCCO)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 114.188 | 33.6608 | 1.559 | 1 | 1 |
120,803 | 5.1904 | 0.63925 | 0.6083 | 2.6256 | 79.59 | -0.2591 | 0.0463 | 0.3054 | 1,842.1209 | 0.155457 | -422.952352 | -422.942118 | -422.941174 | -422.988999 | 35.584 | COCC1OC1CC#C | C#CCC1OC1COC | false | CCCC1CC1CCC | C1CO1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
3,312 | 6.58125 | 1.94869 | 1.75196 | 3.1831 | 54.12 | -0.2437 | -0.0274 | 0.2163 | 704.1266 | 0.100985 | -344.415609 | -344.409456 | -344.408512 | -344.446015 | 22.135 | O=CC1CC2OC12 | O=CC1CC2OC12 | true | CCC1CC2CC12 | C1CC2OC12 | 98.101 | 22.832 | -0.0274 | 2 | 0 |
64,714 | 3.77935 | 1.08492 | 1.01952 | 3.1625 | 75.03 | -0.2682 | 0.0289 | 0.2971 | 1,195.0666 | 0.146556 | -401.927297 | -401.918791 | -401.917847 | -401.960492 | 32.102 | CC1(CC#N)CC2OC12 | CC1(CC#N)CC2OC21 | false | CCCC1(C)CC2CC21 | C1CC2OC12 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
85,121 | 1.75192 | 1.6769 | 1.30091 | 3.3933 | 73.53 | -0.2506 | -0.0361 | 0.2145 | 1,108.273 | 0.145068 | -439.124657 | -439.114944 | -439.114 | -439.159436 | 34.514 | CC1NC(=O)C1(C)C=O | CC1NC(=O)C1(C)C=O | true | CCC1(C)C(C)CC1C | O=C1CCN1 | 127.143 | 31.7757 | -0.2901 | 2 | 1 |
10,918 | 3.1949 | 1.95495 | 1.51166 | 2.1689 | 67.16 | -0.2457 | 0.0776 | 0.3234 | 899.7832 | 0.152206 | -384.911816 | -384.903568 | -384.902624 | -384.944012 | 31.13 | CC1C(O)C2OC12C | CC1C(O)C2OC12C | true | CC1C(C)C2(C)CC12 | C1CC2OC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
63,070 | 3.1319 | 1.39729 | 1.33101 | 1.3212 | 81.59 | -0.2306 | 0.0854 | 0.316 | 1,089.672 | 0.182883 | -387.054408 | -387.046234 | -387.04529 | -387.086436 | 33.26 | CC1(C)C2OC3CC3C12 | CC1(C)C2OC3CC3C21 | false | CC1(C)C2CC3CC3C21 | C1C2OC3CC3C12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
82,656 | 4.13689 | 1.3158 | 1.27038 | 3.3799 | 78.91 | -0.2313 | -0.0008 | 0.2305 | 1,054.3534 | 0.161258 | -385.878311 | -385.871096 | -385.870152 | -385.909767 | 29.295 | CC1C2CC3C1C2C3=O | CC1C2CC3C(=O)C2C31 | false | CC1C2CC3C(C)C2C13 | O=C1C2CC3CC2C13 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
32,640 | 3.28466 | 0.95353 | 0.7989 | 3.0642 | 83.27 | -0.2019 | 0.0399 | 0.2419 | 1,483.8516 | 0.171454 | -403.181272 | -403.171843 | -403.170898 | -403.216533 | 34.411 | CCN1C=CC(CO)=C1 | CCn1ccc(CO)c1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 125.171 | 36.0288 | 1.0003 | 2 | 1 |
31,379 | 3.00159 | 1.43938 | 0.97886 | 3.8308 | 66.35 | -0.249 | -0.0377 | 0.2113 | 1,127.152 | 0.101637 | -473.873978 | -473.866312 | -473.865368 | -473.906614 | 27.507 | COC1=NC(=O)C=CO1 | COc1nc(=O)cco1 | false | CCC1CCCC(C)C1 | O=c1ccocn1 | 127.099 | 29.325 | 0.0434 | 4 | 0 |
115,598 | 3.10182 | 0.9736 | 0.90264 | 2.0372 | 81.82 | -0.2404 | 0.0677 | 0.3082 | 1,435.6702 | 0.203698 | -425.410863 | -425.400232 | -425.399288 | -425.446631 | 38.634 | CCC1OCC1(C)CO | CCC1OCC1(C)CO | true | CCC1CCC1(C)CC | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
76,437 | 2.81423 | 1.17325 | 1.06318 | 1.5445 | 68.63 | -0.2427 | 0.021 | 0.2637 | 1,188.3196 | 0.145125 | -476.220729 | -476.210807 | -476.209862 | -476.255586 | 35.842 | CC1(NC=O)C(O)C1O | CC1(NC=O)C(O)C1O | true | CCCC1(C)C(C)C1C | C1CC1 | 131.131 | 29.6183 | -1.7735 | 3 | 3 |
46,954 | 2.86927 | 1.84878 | 1.41589 | 4.8152 | 71.25 | -0.2486 | 0.0114 | 0.26 | 930.9038 | 0.138861 | -421.839628 | -421.832972 | -421.832027 | -421.870652 | 26.84 | O=C1OCC2CC3C2C13 | O=C1OCC2CC3C1C23 | false | CC1CCC2CC3C1C23 | O=C1OCC2CC3C1C23 | 124.139 | 29.536 | 0.4253 | 2 | 0 |
23,180 | 2.2631 | 1.59667 | 1.03698 | 1.4375 | 79.26 | -0.2263 | -0.0007 | 0.2256 | 1,168.5205 | 0.160564 | -419.160594 | -419.152264 | -419.151319 | -419.193517 | 32.246 | ON=C1CCCC11CN1 | ON=C1CCCC12CN2 | false | CCC1CCCC12CC2 | N=C1CCCC12CN2 | 126.159 | 33.8062 | 0.3425 | 3 | 2 |
89,796 | 3.17024 | 1.35725 | 1.13046 | 2.0363 | 82.16 | -0.2293 | 0.0762 | 0.3055 | 1,158.1588 | 0.184578 | -383.229008 | -383.220976 | -383.220032 | -383.261205 | 32.456 | CC1CC2(CN2)C2CN12 | CC1CC2(CN2)C2CN12 | true | CC1CC2(CC2)C2CC12 | C1CC2(CN2)C2CN12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
117,717 | 3.3268 | 0.70136 | 0.6757 | 0.9291 | 93.7 | -0.2512 | 0.0781 | 0.3293 | 1,885.8281 | 0.249064 | -390.695861 | -390.68375 | -390.682805 | -390.73326 | 43.834 | CCCC(C)(C)COC | CCCC(C)(C)COC | true | CCCC(C)(C)CCC | 130.231 | 40.565 | 2.4591 | 1 | 0 | |
131,387 | 3.38849 | 1.1447 | 0.86011 | 1.611 | 72.01 | -0.2202 | 0.0269 | 0.2471 | 1,256.1918 | 0.112776 | -416.79529 | -416.786862 | -416.785918 | -416.829125 | 31.161 | OC1=NNC=C1CC#C | C#CCc1c[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 122.127 | 32.7895 | 0.291 | 2 | 2 |
47,129 | 3.15529 | 1.27079 | 0.9313 | 1.4394 | 76.96 | -0.2561 | -0.0489 | 0.2072 | 1,189.1625 | 0.113298 | -416.826223 | -416.81831 | -416.817366 | -416.858847 | 29.736 | O=C1CCN=C(N1)C#C | C#CC1=NCCC(=O)N1 | false | CCC1CCCC(C)C1 | O=C1CCN=CN1 | 122.127 | 33.8947 | -0.462 | 2 | 1 |
38,285 | 3.57305 | 1.52247 | 1.32642 | 0.5529 | 88.48 | -0.2177 | 0.0317 | 0.2494 | 1,041.9723 | 0.187016 | -349.945272 | -349.93862 | -349.937676 | -349.975927 | 28.883 | C1C2CC1C1=CCCC21 | C1=C2C3CC(C3)C2CC1 | false | C1CC2C3CC(C3)C2C1 | C1=C2C3CC(C3)C2CC1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
94,093 | 4.40775 | 0.89426 | 0.77343 | 3.0229 | 86.89 | -0.2126 | -0.0014 | 0.2112 | 1,488.0517 | 0.17182 | -403.199571 | -403.190528 | -403.189583 | -403.234 | 33.475 | CC1CCC(NC=O)=C1 | CC1C=C(NC=O)CC1 | false | CCCC1CCC(C)C1 | C1=CCCC1 | 125.171 | 35.6807 | 1.0462 | 1 | 1 |
83,375 | 2.60502 | 1.71304 | 1.50744 | 1.8192 | 81.5 | -0.2452 | 0.068 | 0.3132 | 1,005.4048 | 0.184975 | -387.028678 | -387.021349 | -387.020405 | -387.05984 | 30.817 | CC1C2CCC11COC21 | CC1C2CCC13COC23 | false | CC1C2CCC13CCC23 | C1CC23COC2C1C3 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
52,458 | 11.84365 | 0.40297 | 0.39997 | 0.5736 | 75.93 | -0.2581 | -0.0335 | 0.2247 | 2,559.9752 | 0.154759 | -460.166238 | -460.155488 | -460.154544 | -460.204851 | 34.835 | O=CCCOCCC=O | O=CCCOCCC=O | true | CCCCCCCCC | 130.143 | 32.181 | 0.181 | 3 | 0 | |
31,976 | 4.69771 | 0.92208 | 0.81526 | 2.6436 | 77.56 | -0.1934 | 0.0324 | 0.2258 | 1,442.0615 | 0.148321 | -435.287729 | -435.278382 | -435.277438 | -435.322461 | 33.053 | CNC1=CN=C(NC)O1 | CNc1cnc(NC)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 127.147 | 35.5964 | 0.758 | 4 | 2 |
40,722 | 4.0588 | 1.18013 | 1.0997 | 2.5464 | 79.1 | -0.2325 | 0.0874 | 0.3199 | 1,173.5318 | 0.172777 | -403.088335 | -403.08092 | -403.079975 | -403.120484 | 29.691 | C1CN1C1CC2CC1O2 | C1C2CC(N3CC3)C1O2 | false | C1CC1C1CC2CC1C2 | C1C2CC(N3CC3)C1O2 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
85,613 | 2.22685 | 1.92285 | 1.20875 | 3.5617 | 74.94 | -0.2549 | -0.0023 | 0.2527 | 1,051.0549 | 0.148129 | -439.094603 | -439.086292 | -439.085348 | -439.128076 | 31.296 | CC1OC(=N)OCC=C1 | CC1C=CCOC(=N)O1 | false | CC1CCCCC(C)C1 | N=C1OCC=CCO1 | 127.143 | 33.3657 | 0.91267 | 3 | 1 |
130,184 | 3.57856 | 1.64466 | 1.12946 | 3.1226 | 69.86 | -0.1997 | 0.0066 | 0.2063 | 987.8784 | 0.10572 | -429.071511 | -429.064426 | -429.063482 | -429.102707 | 27.287 | NC1=NNC2=C1NC=N2 | Nc1n[nH]c2nc[nH]c12 | false | CC1CCC2CCCC12 | c1nc2[nH]ncc2[nH]1 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
21,593 | 3.61346 | 2.00489 | 1.29129 | 6.3072 | 63.71 | -0.2221 | -0.0249 | 0.1971 | 853.7918 | 0.086784 | -373.731409 | -373.724585 | -373.723641 | -373.762366 | 25.177 | NC1=CNN=C1C#N | N#Cc1n[nH]cc1N | false | CCC1CCCC1C | c1cn[nH]c1 | 108.104 | 27.7151 | -0.13642 | 3 | 2 |
74,462 | 2.99538 | 1.40125 | 1.03817 | 3.4286 | 80.84 | -0.2025 | 0.0029 | 0.2054 | 1,170.9852 | 0.147959 | -401.998074 | -401.989666 | -401.988722 | -402.030814 | 32.257 | CC1=CC2(CC2)C(=O)N1 | CC1=CC2(CC2)C(=O)N1 | true | CC1CC(C)C2(CC2)C1 | O=C1NC=CC12CC2 | 123.155 | 33.5667 | 0.8002 | 1 | 1 |
86,669 | 2.34821 | 1.25643 | 1.03416 | 4.5106 | 84.22 | -0.2351 | 0.0334 | 0.2685 | 1,287.6103 | 0.19225 | -404.375962 | -404.365708 | -404.364764 | -404.411532 | 37.481 | CC1CN(C=O)C1(C)C | CC1CN(C=O)C1(C)C | true | CCC1CC(C)C1(C)C | C1CNC1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
82,213 | 2.40163 | 1.77972 | 1.33853 | 1.391 | 84.37 | -0.2163 | 0.0828 | 0.299 | 1,070.5349 | 0.195242 | -367.183613 | -367.175253 | -367.174309 | -367.215777 | 34.031 | CC1N2CC2C2CC12C | CC1N2CC2C2CC21C | false | CC1C2CC2C2CC12C | C1C2CN3CC3C12 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
28,177 | 5.20198 | 1.28124 | 1.03375 | 2.2889 | 74.63 | -0.184 | 0.0333 | 0.2173 | 1,090.2444 | 0.115297 | -416.839001 | -416.831643 | -416.830699 | -416.870581 | 28.669 | NC1=CC2=C(NC=C2)O1 | Nc1cc2cc[nH]c2o1 | false | CC1CC2CCCC2C1 | c1cc2ccoc2[nH]1 | 122.127 | 34.9771 | 1.3431 | 2 | 2 |
74,200 | 3.17781 | 1.36127 | 0.95926 | 7.0708 | 82.87 | -0.1745 | -0.0584 | 0.1161 | 1,173.3022 | 0.123611 | -437.909555 | -437.901128 | -437.900184 | -437.942348 | 31.879 | CC1=CC(=[NH2+])O[CH-]C1=O | Cc1cc(=[NH2+])o[cH-]c1=O | false | CC1CCC(C)C(C)C1 | [NH2+]=c1ccc(=O)[cH-]o1 | 125.127 | 30.3684 | -1.67308 | 2 | 1 |
8,175 | 2.9371 | 2.39714 | 1.67755 | 1.3114 | 72.77 | -0.2167 | 0.0211 | 0.2378 | 838.0583 | 0.153844 | -347.778183 | -347.770741 | -347.769797 | -347.809322 | 29.53 | CC1=CC2CC1(O)C2 | CC1=CC2CC1(O)C2 | true | CC1CC2CC1(C)C2 | C1=CC2CC1C2 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
11,590 | 5.92884 | 0.88588 | 0.81718 | 2.1134 | 72.91 | -0.2327 | -0.0098 | 0.2229 | 1,420.3892 | 0.163241 | -365.052605 | -365.043433 | -365.042489 | -365.08786 | 31.976 | CC(=O)CCN1CC1 | CC(=O)CCN1CC1 | true | CC(C)CCC1CC1 | C1CN1 | 113.16 | 31.738 | 0.2811 | 2 | 0 |
81,555 | 4.39459 | 1.23127 | 1.09063 | 2.8011 | 68.13 | -0.2426 | 0.0553 | 0.2979 | 1,104.4926 | 0.135414 | -458.861627 | -458.854183 | -458.853239 | -458.893728 | 29.093 | OC1C2OC1C21CCO1 | OC1C2OC1C21CCO1 | true | CC1C2CC1C21CCC1 | C1CC2(O1)C1CC2O1 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
125,882 | 3.71124 | 1.08926 | 1.0179 | 4.1316 | 74.37 | -0.2717 | -0.0407 | 0.231 | 1,211.4853 | 0.136401 | -417.959656 | -417.951762 | -417.950818 | -417.992745 | 29.363 | CC1CC1C1=NON=C1 | CC1CC1c1cnon1 | false | CC1CC1C1CCCC1 | c1nonc1C1CC1 | 124.143 | 30.82 | 1.193 | 3 | 0 |
46,608 | 2.84533 | 1.50565 | 1.01834 | 3.816 | 83.46 | -0.2293 | -0.0331 | 0.1962 | 1,167.9953 | 0.161661 | -385.952083 | -385.944283 | -385.943339 | -385.984755 | 29.811 | O=C1CCC2=C1CCC2 | O=C1CCC2=C1CCC2 | true | CC1CCC2CCCC12 | O=C1CCC2=C1CCC2 | 122.167 | 35.118 | 1.8298 | 1 | 0 |
71,558 | 2.70706 | 1.47727 | 1.40922 | 3.1591 | 70.92 | -0.2447 | -0.0332 | 0.2115 | 989.9038 | 0.12359 | -437.794592 | -437.787042 | -437.786097 | -437.826663 | 29.185 | OC12CC3C1NC23C=O | O=CC12NC3C1CC32O | false | CCC12CC3C1CC32C | C1C2C3NC2C13 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
13,428 | 3.61114 | 1.35577 | 1.17014 | 4.7296 | 72.53 | -0.2392 | 0.0297 | 0.2689 | 1,074.5636 | 0.152587 | -343.967029 | -343.958091 | -343.957147 | -344.000879 | 31.829 | CC1C(C)N1CC#N | CC1C(C)N1CC#N | true | CCCC1C(C)C1C | C1CN1 | 110.16 | 31.243 | 0.60258 | 2 | 0 |
39,370 | 2.32193 | 2.15758 | 1.5954 | 1.4226 | 79.78 | -0.2397 | 0.0057 | 0.2454 | 924.0447 | 0.162803 | -385.892812 | -385.885981 | -385.885036 | -385.923558 | 28.684 | C1C2OCC=CC1C=C2 | C1=CC2C=CC(C2)OC1 | false | C1CCC2CCC(C1)C2 | C1=CC2C=CC(C2)OC1 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
82,804 | 2.89053 | 1.5774 | 1.55593 | 1.2908 | 81.11 | -0.2302 | 0.0802 | 0.3104 | 1,003.3552 | 0.185387 | -387.053265 | -387.045913 | -387.044969 | -387.084605 | 30.758 | CC1C2OC3CC(C3)C12 | CC1C2OC3CC(C3)C12 | true | CC1C2CC3CC(C3)C12 | C1C2CC1C1CC1O2 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
110,037 | 2.05934 | 1.69299 | 1.0504 | 2.7984 | 76.08 | -0.2266 | 0.0232 | 0.2498 | 1,189.3715 | 0.171343 | -440.323901 | -440.314538 | -440.313594 | -440.358071 | 34.244 | COC1C(C)CNC1=O | COC1C(=O)NCC1C | false | CCC1C(C)CCC1C | O=C1CCCN1 | 129.159 | 32.9707 | -0.2327 | 2 | 1 |
4,335 | 4.1861 | 2.08249 | 1.39067 | 2.4911 | 50.84 | -0.2953 | -0.0756 | 0.2197 | 774.2143 | 0.062156 | -450.668179 | -450.6623 | -450.661356 | -450.698519 | 21.293 | OC1=NC(=O)OC=N1 | O=c1nc(O)nco1 | false | CC1CCCC(C)C1 | O=c1ncnco1 | 114.06 | 22.2328 | -0.8646 | 5 | 1 |
106,747 | 2.20759 | 1.50744 | 1.06497 | 3.8346 | 77.31 | -0.2336 | -0.0058 | 0.2278 | 1,186.6063 | 0.15693 | -423.020437 | -423.010934 | -423.00999 | -423.055191 | 34.692 | CCC12CC1(O)CC2=O | CCC12CC1(O)CC2=O | true | CCC12CC1(C)CC2C | O=C1CC2CC12 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
91,803 | 2.41923 | 1.38861 | 1.17153 | 0.2783 | 91.58 | -0.249 | 0.076 | 0.3251 | 1,243.3934 | 0.229402 | -352.368026 | -352.358466 | -352.357521 | -352.401645 | 38.118 | CC1CC2CC2(C)C1C | CC1CC2CC2(C)C1C | true | CC1CC2CC2(C)C1C | C1CC2CC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
27,500 | 2.03292 | 1.87079 | 0.97535 | 5.8424 | 68.08 | -0.2302 | -0.0155 | 0.2147 | 1,108.54 | 0.10383 | -470.113211 | -470.105607 | -470.104662 | -470.145246 | 29.214 | NC1=CC(=O)NC(=O)N1 | Nc1cc(=O)[nH]c(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cc[nH]c(=O)[nH]1 | 127.103 | 32.0958 | -1.3546 | 3 | 3 |
16,006 | 3.74222 | 1.90498 | 1.50886 | 1.7078 | 72.63 | -0.2403 | 0.0281 | 0.2685 | 882.88 | 0.155345 | -347.803944 | -347.796976 | -347.796032 | -347.834923 | 27.603 | C1OC11CCC=CC1 | C1=CCC2(CC1)CO2 | false | C1CCC2(CC1)CC2 | C1=CCC2(CC1)CO2 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
29,097 | 3.14702 | 1.46615 | 1.00555 | 3.9589 | 69.91 | -0.2147 | -0.0467 | 0.168 | 1,093.5455 | 0.10241 | -470.046818 | -470.038914 | -470.03797 | -470.079442 | 29.481 | NC1=CNC(=N)C(=O)O1 | N=c1[nH]cc(N)oc1=O | false | CC1CCC(C)C(C)C1 | N=c1[nH]ccoc1=O | 127.103 | 29.5958 | -0.97043 | 4 | 3 |
68,197 | 3.81288 | 1.1922 | 1.12704 | 3.2469 | 75.76 | -0.265 | 0.0298 | 0.2948 | 1,129.693 | 0.148589 | -401.955236 | -401.947397 | -401.946453 | -401.987449 | 30.585 | CC12CC(O1)C(C2)C#N | CC12CC(C#N)C(C1)O2 | false | CCC1CC2(C)CC1C2 | C1CC2CC1O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
129,759 | 2.72511 | 1.56252 | 1.04268 | 3.0689 | 74.09 | -0.193 | 0.0247 | 0.2178 | 1,105.7693 | 0.126267 | -434.030438 | -434.022394 | -434.021449 | -434.063216 | 29.952 | NC1=C2C(O)CN2N=C1 | Nc1cnn2c1C(O)C2 | false | CC1CCC2CC(C)C12 | c1cc2n(n1)CC2 | 125.131 | 31.5992 | -0.4877 | 4 | 2 |
22,992 | 2.56824 | 1.11436 | 0.81725 | 0.7182 | 86.72 | -0.2409 | 0.0083 | 0.2492 | 1,452.4765 | 0.192186 | -404.308206 | -404.298064 | -404.29712 | -404.343418 | 37.747 | CC(C)C1CCC1=NO | CC(C)C1CCC1=NO | true | CCC1CCC1C(C)C | N=C1CCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
35,177 | 3.76917 | 1.21445 | 1.08359 | 4.3211 | 75.06 | -0.2515 | 0.007 | 0.2586 | 1,109.5978 | 0.126042 | -396.829475 | -396.822234 | -396.82129 | -396.8614 | 28.042 | N#CC1NC11C2CC1N2 | N#CC1NC12C1CC2N1 | false | CCC1CC12C1CC2C1 | C1C2NC1C21CN1 | 121.143 | 30.5964 | -1.03532 | 3 | 2 |
102,006 | 2.44766 | 1.37678 | 0.94786 | 1.9976 | 74.9 | -0.2668 | -0.0612 | 0.2057 | 1,220.9052 | 0.121528 | -437.895533 | -437.885958 | -437.885014 | -437.930521 | 33.443 | CCN(C=O)C(=O)C#C | C#CC(=O)N(C=O)CC | false | CCC(C)C(CC)CC | 125.127 | 32.284 | -0.3755 | 2 | 0 | |
64,413 | 2.38649 | 1.66635 | 1.32286 | 1.0563 | 77.41 | -0.2509 | 0.0798 | 0.3307 | 1,072.6712 | 0.182509 | -424.219285 | -424.210641 | -424.209697 | -424.251929 | 33.933 | CC1(C)COCC2OC12 | CC1(C)COCC2OC21 | false | CC1(C)CCCC2CC21 | C1CC2OC2CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
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