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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
37,478 | 2.8974 | 1.68231 | 1.39527 | 2.0971 | 73.3 | -0.2387 | 0.0783 | 0.317 | 979.0538 | 0.162035 | -422.98447 | -422.977438 | -422.976494 | -423.015903 | 28.412 | C1CC2C3OC3C2CO1 | C1CC2C(CO1)C1OC21 | false | C1CCC2C(C1)C1CC21 | C1CC2C(CO1)C1OC21 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
80,762 | 3.07483 | 0.98764 | 0.90247 | 2.9239 | 83.28 | -0.2443 | -0.0186 | 0.2257 | 1,378.8636 | 0.181636 | -387.069133 | -387.05999 | -387.059046 | -387.103876 | 34.029 | CC1C2CC(CC=O)C12 | CC1C2CC(CC=O)C12 | true | CCCC1CC2C(C)C12 | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
57,108 | 3.11497 | 1.04111 | 0.9018 | 1.3147 | 83.69 | -0.2628 | 0.0317 | 0.2945 | 1,364.608 | 0.182422 | -387.068385 | -387.058801 | -387.057856 | -387.103855 | 35.664 | OC(C#C)C1CCCC1 | C#CC(O)C1CCCC1 | false | CCC(C)C1CCCC1 | C1CCCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
110,280 | 3.078 | 1.21249 | 1.0718 | 2.72 | 72.83 | -0.2383 | -0.0319 | 0.2064 | 1,177.7673 | 0.146783 | -439.042759 | -439.034105 | -439.03316 | -439.076156 | 32.186 | CN1C2C1C(=O)C2CO | CN1C2C(=O)C(CO)C21 | false | CCC1C(C)C2C(C)C12 | O=C1CC2NC12 | 127.143 | 30.9218 | -1.1398 | 3 | 1 |
123,453 | 5.4114 | 0.92646 | 0.81692 | 2.9421 | 71.05 | -0.2528 | -0.0091 | 0.2437 | 1,343.7451 | 0.12477 | -437.856334 | -437.84863 | -437.847686 | -437.890109 | 27.805 | C(C1CO1)C1=CC=NO1 | c1cc(CC2CO2)on1 | false | C1CCC(CC2CC2)C1 | c1cc(CC2CO2)on1 | 125.127 | 29.947 | 0.6159 | 3 | 0 |
92,392 | 2.29999 | 1.60567 | 1.27296 | 1.9488 | 78.95 | -0.2308 | 0.0197 | 0.2506 | 1,073.668 | 0.146476 | -401.869455 | -401.860946 | -401.860002 | -401.902336 | 32.722 | CC1OC2CNC12C#C | C#CC12NCC1OC2C | false | CCC12CCC1CC2C | C1OC2CNC12 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
6,968 | 2.39231 | 2.28779 | 1.59482 | 1.5998 | 76.96 | -0.2239 | 0.0269 | 0.2508 | 931.2374 | 0.175182 | -349.026993 | -349.018072 | -349.017128 | -349.060037 | 33.291 | CC1=CCOC1(C)C | CC1=CCOC1(C)C | true | CC1CCCC1(C)C | C1=CCOC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
51,549 | 5.08344 | 0.75213 | 0.72164 | 1.9948 | 73.92 | -0.2452 | -0.026 | 0.2193 | 1,545.892 | 0.146154 | -439.036441 | -439.027556 | -439.026612 | -439.071438 | 31.396 | O=CCC1NC11COC1 | O=CCC1NC12COC2 | false | CCCC1CC12CCC2 | C1NC12COC2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
92,041 | 2.72892 | 1.43113 | 1.02958 | 1.3132 | 84.84 | -0.2234 | 0.0231 | 0.2465 | 1,206.2489 | 0.18354 | -387.093407 | -387.084804 | -387.08386 | -387.126261 | 34.145 | CC1=CC2CC2CC1O | CC1=CC2CC2CC1O | true | CC1CC2CC2CC1C | C1=CC2CC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
14,357 | 4.34474 | 2.20551 | 1.924 | 2.2991 | 69.24 | -0.2302 | -0.001 | 0.2292 | 736.8422 | 0.132075 | -346.505002 | -346.499288 | -346.498343 | -346.53436 | 24.317 | C1C2OC11C=CCC21 | C1=CC23CC(O2)C3C1 | false | C1CC2C3CC2(C1)C3 | C1=CC23CC(O2)C3C1 | 108.14 | 29.468 | 1.1038 | 1 | 0 |
8,215 | 5.11297 | 1.17936 | 1.05041 | 1.1815 | 73.37 | -0.254 | 0.0345 | 0.2885 | 1,178.0327 | 0.165326 | -365.068455 | -365.059972 | -365.059028 | -365.102039 | 30.817 | CC(=N)OC1CCC1 | CC(=N)OC1CCC1 | true | CC(C)CC1CCC1 | C1CCC1 | 113.16 | 32.1247 | 1.55267 | 2 | 1 |
10,435 | 2.60414 | 1.95936 | 1.44736 | 2.7551 | 60.51 | -0.243 | -0.033 | 0.21 | 906.9255 | 0.128413 | -420.854157 | -420.845722 | -420.844778 | -420.887715 | 29.344 | OCC1(CCO1)C=O | O=CC1(CO)CCO1 | false | CCC1(CC)CCC1 | C1COC1 | 116.116 | 26.4498 | -0.6633 | 3 | 1 |
103,895 | 2.98781 | 0.85574 | 0.73916 | 4.8218 | 77.36 | -0.2332 | -0.0142 | 0.2191 | 1,557.1384 | 0.16814 | -440.266442 | -440.255999 | -440.255055 | -440.302845 | 36.651 | CC1(CO)NC1CC=O | CC1(CO)NC1CC=O | true | CCCC1CC1(C)CC | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
2,411 | 4.97086 | 2.2475 | 1.89792 | 1.943 | 64.56 | -0.2343 | 0.0892 | 0.3235 | 745.8129 | 0.147868 | -309.651827 | -309.645002 | -309.644058 | -309.682118 | 26.299 | CC1C2OC1C2C | CC1C2OC1C2C | true | CC1C2CC1C2C | C1C2CC1O2 | 98.145 | 26.989 | 1.0396 | 1 | 0 |
40,917 | 3.67725 | 1.34566 | 1.30386 | 2.2368 | 73.62 | -0.2426 | 0.0667 | 0.3093 | 1,037.9363 | 0.16116 | -422.977773 | -422.970629 | -422.969684 | -423.009606 | 28.409 | C1C2CC3(COC3)C1O2 | C1C2CC3(COC3)C1O2 | true | C1CC2(C1)CC1CC2C1 | C1C2CC3(COC3)C1O2 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
82,767 | 2.84055 | 1.86252 | 1.50624 | 1.2094 | 72.92 | -0.2456 | 0.0781 | 0.3237 | 940.4045 | 0.162007 | -423.006809 | -423.000038 | -422.999094 | -423.03763 | 28.193 | CC1C2OC3C2OCC13 | CC1C2COC3C1OC23 | false | CC1C2CC3C1CCC23 | C1OC2C3CC1C2O3 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
10,309 | 2.46735 | 1.69082 | 1.0667 | 4.1884 | 68.89 | -0.2514 | 0.0312 | 0.2826 | 1,113.865 | 0.152253 | -381.121234 | -381.111581 | -381.110637 | -381.155643 | 33.961 | CNC(C#N)C(C)O | CNC(C#N)C(C)O | true | CCC(CC)C(C)C | 114.148 | 30.1415 | -0.52122 | 3 | 2 | |
70,982 | 3.61584 | 1.28815 | 1.15801 | 2.6394 | 69.22 | -0.2263 | -0.0378 | 0.1885 | 1,060.0188 | 0.123275 | -437.806141 | -437.798377 | -437.797433 | -437.838648 | 29.733 | OC12CC3(NC1C23)C=O | O=CC12CC3(O)C(N1)C23 | false | CCC12CC3C1C3(C)C2 | C1C2NC3C1C23 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
118,909 | 2.50466 | 1.06715 | 0.9705 | 3.756 | 75.5 | -0.2453 | 0.0344 | 0.2797 | 1,325.6835 | 0.16986 | -440.305176 | -440.295179 | -440.294235 | -440.340323 | 36.031 | CC1(CCO)CNC1=O | CC1(CCO)CNC1=O | true | CCCC1(C)CCC1C | O=C1CCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
18,906 | 3.51071 | 2.78991 | 2.24065 | 0.459 | 62.38 | -0.244 | 0.0638 | 0.3078 | 677.3155 | 0.11977 | -362.569546 | -362.563734 | -362.56279 | -362.599119 | 23.592 | CC12C3OC1C1C3N21 | CC12C3OC1C1C3N12 | false | CC12C3CC1C1C3C12 | O1C2C3C1C1C2N31 | 109.128 | 26.481 | -0.4075 | 2 | 0 |
26,687 | 2.24806 | 1.59462 | 0.94864 | 0.9966 | 77.34 | -0.1866 | 0.0316 | 0.2182 | 1,228.7391 | 0.145396 | -439.120968 | -439.110593 | -439.109649 | -439.156912 | 36.054 | CC1=C(O)C(C)=C(N)O1 | Cc1oc(N)c(C)c1O | false | CC1CC(C)C(C)C1C | c1ccoc1 | 127.143 | 34.2592 | 1.18424 | 3 | 2 |
84,348 | 2.08602 | 1.53588 | 1.26539 | 0.6374 | 88.73 | -0.2452 | 0.0163 | 0.2615 | 1,147.7977 | 0.181786 | -349.9377 | -349.92841 | -349.927466 | -349.971238 | 36.083 | CC1C=CC(C#C)C1C | C#CC1C=CC(C)C1C | false | CCC1CCC(C)C1C | C1=CCCC1 | 120.195 | 39.791 | 2.0778 | 0 | 0 |
60,087 | 2.21924 | 1.17107 | 0.96201 | 2.7632 | 82.94 | -0.247 | -0.024 | 0.223 | 1,365.2798 | 0.192157 | -404.342529 | -404.332344 | -404.3314 | -404.377795 | 37.568 | CC(C)CC1(CN1)C=O | CC(C)CC1(C=O)CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 127.187 | 36.2527 | 0.5734 | 2 | 1 |
82,266 | 3.20663 | 1.39313 | 1.0807 | 3.9098 | 77.4 | -0.2547 | -0.0498 | 0.2049 | 1,087.7198 | 0.125485 | -400.758183 | -400.75044 | -400.749496 | -400.790475 | 29.589 | OC1C2CC2C=C1C#N | N#CC1=CC2CC2C1O | false | CCC1CC2CC2C1C | C1=CC2CC2C1 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
64,016 | 1.88357 | 1.7901 | 1.46698 | 1.2011 | 85.93 | -0.2422 | 0.0153 | 0.2575 | 1,099.0746 | 0.204142 | -388.309776 | -388.300063 | -388.299119 | -388.342944 | 39.011 | CC1(C)CC=CC1(C)O | CC1(O)C=CCC1(C)C | false | CC1(C)CCCC1(C)C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
56,315 | 6.60227 | 0.45505 | 0.4361 | 3.5023 | 81.47 | -0.247 | -0.0207 | 0.2263 | 2,427.0421 | 0.178141 | -424.265536 | -424.254323 | -424.253379 | -424.30482 | 37.397 | CC(=O)CCCCC=O | CC(=O)CCCCC=O | true | CCCCCCC(C)C | 128.171 | 35.213 | 1.3347 | 2 | 0 | |
91,864 | 3.71043 | 1.18632 | 1.12522 | 2.1698 | 73.01 | -0.258 | -0.0413 | 0.2167 | 1,122.0131 | 0.148971 | -439.089397 | -439.08164 | -439.080696 | -439.121498 | 30.478 | OC1CC2NC2(C1)C=O | O=CC12CC(O)CC1N2 | false | CCC12CC(C)CC1C2 | C1CC2NC2C1 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
33,040 | 4.532 | 0.83294 | 0.73693 | 4.9383 | 71.24 | -0.2393 | 0.0133 | 0.2526 | 1,529.9426 | 0.135456 | -459.024059 | -459.015505 | -459.014561 | -459.058217 | 30.756 | CCCC1=COC(=O)O1 | CCCc1coc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1occo1 | 128.127 | 31.239 | 1.1853 | 3 | 0 |
84,154 | 2.42241 | 1.53687 | 1.06011 | 1.7476 | 85.01 | -0.2331 | 0.0278 | 0.261 | 1,208.4044 | 0.182719 | -387.101673 | -387.092956 | -387.092012 | -387.134815 | 33.754 | CC1C=C(C)CC2OC12 | CC1=CC(C)C2OC2C1 | false | CC1CC(C)C2CC2C1 | C1=CCC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
14,763 | 11.25124 | 0.56939 | 0.55001 | 5.2593 | 70.29 | -0.2483 | 0.0223 | 0.2706 | 1,901.8804 | 0.153051 | -381.112354 | -381.102719 | -381.101775 | -381.147894 | 32.411 | OCCCNCC#N | N#CCNCCCO | false | CCCCCCCC | 114.148 | 30.1855 | -0.51802 | 3 | 2 | |
124,625 | 4.26488 | 0.90472 | 0.82645 | 3.6941 | 82.42 | -0.1932 | 0.044 | 0.2372 | 1,451.3478 | 0.172126 | -399.349807 | -399.34055 | -399.339606 | -399.384114 | 34.626 | CC(C)NC1=CC=NN1 | CC(C)Nc1ccn[nH]1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.175 | 37.3464 | 1.23 | 2 | 2 |
105,827 | 2.44525 | 1.45695 | 1.206 | 2.4481 | 71.87 | -0.2255 | 0.0504 | 0.2759 | 1,094.2429 | 0.146955 | -438.97252 | -438.964116 | -438.963172 | -439.00548 | 32.355 | OCC12C(O)C1N1CC21 | OCC12C(O)C1N1CC12 | false | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 127.143 | 29.8076 | -1.594 | 3 | 2 |
24,256 | 4.11295 | 1.60341 | 1.26177 | 1.4791 | 70.34 | -0.2223 | -0.0038 | 0.2184 | 944.4502 | 0.116247 | -416.796459 | -416.79035 | -416.789406 | -416.826894 | 24.551 | C1C2N1CC1=C2OC=N1 | c1nc2c(o1)C1CN1C2 | false | C1CC2CC3CC3C2C1 | c1nc2c(o1)C1CN1C2 | 122.127 | 29.654 | 0.5449 | 3 | 0 |
94,648 | 3.6312 | 0.79494 | 0.72406 | 4.2744 | 80.13 | -0.2748 | 0.0114 | 0.2862 | 1,605.5017 | 0.181518 | -424.240314 | -424.230615 | -424.229671 | -424.276406 | 34.618 | CC1CCC1COC=O | CC1CCC1COC=O | true | CCCCC1CCC1C | C1CCC1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
77,471 | 1.92252 | 1.45564 | 1.36108 | 2.2052 | 79.05 | -0.2169 | 0.0723 | 0.2892 | 1,154.1721 | 0.179814 | -424.191142 | -424.18101 | -424.180066 | -424.225292 | 38.114 | CC1C2(O)CC(C)C12O | CC1CC2(O)C(C)C12O | false | CC1CC2(C)C(C)C12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
67,742 | 3.25347 | 1.53885 | 1.35282 | 1.3216 | 79.35 | -0.2199 | 0.0178 | 0.2377 | 1,017.4583 | 0.159014 | -385.859696 | -385.851966 | -385.851021 | -385.89105 | 32.176 | CC12CC3C1C3(O)C=C2 | CC12C=CC3(O)C(C1)C23 | false | CC12CCC3(C)C(C1)C23 | C1=CC2C3CC1C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
47,778 | 2.72724 | 1.45053 | 1.00161 | 4.092 | 75.48 | -0.2336 | 0.0241 | 0.2576 | 1,157.3528 | 0.137462 | -417.996692 | -417.988401 | -417.987457 | -418.029782 | 31.436 | O=C1NCCNC1C#C | C#CC1NCCNC1=O | false | CCC1CCCCC1C | O=C1CNCCN1 | 124.143 | 33.6334 | -1.2924 | 2 | 2 |
89,252 | 2.3877 | 1.74068 | 1.27793 | 1.6585 | 85.03 | -0.2172 | 0.0731 | 0.2903 | 1,100.4302 | 0.19454 | -367.145855 | -367.137358 | -367.136413 | -367.178221 | 34.199 | CC1CC2(C)C3CN3C12 | CC1CC2(C)C3CN3C12 | true | CC1CC2(C)C3CC3C12 | C1CC2C1C1CN21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
16,429 | 3.38041 | 2.17055 | 1.67914 | 1.3945 | 71.79 | -0.252 | 0.0731 | 0.3251 | 838.7518 | 0.153655 | -347.732402 | -347.725211 | -347.724267 | -347.763233 | 28.72 | CC1C2C3CC2C13O | CC1C2C3CC2C13O | true | CC1C2C3CC2C13C | C1C2C3CC2C13 | 110.156 | 29.2008 | 0.6331 | 1 | 1 |
18,234 | 4.47218 | 1.61724 | 1.32564 | 4.1123 | 69.83 | -0.2262 | 0.0324 | 0.2586 | 930.7036 | 0.144294 | -363.883918 | -363.876874 | -363.87593 | -363.91563 | 26.577 | O=CN1CCC2CC12 | O=CN1CCC2CC21 | false | CCC1CCC2CC12 | C1CC2CC2N1 | 111.144 | 29.282 | 0.237 | 1 | 0 |
56,603 | 3.10229 | 0.93178 | 0.92904 | 2.57 | 77.52 | -0.2586 | 0.0417 | 0.3003 | 1,378.3991 | 0.156725 | -422.967459 | -422.957628 | -422.956684 | -423.002249 | 36.623 | OC(C#C)C(O)C1CC1 | C#CC(O)C(O)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
28,696 | 3.61896 | 1.07467 | 0.85072 | 3.1182 | 68.35 | -0.2129 | 0.0172 | 0.2301 | 1,259.573 | 0.102046 | -432.915564 | -432.907419 | -432.906475 | -432.949325 | 29.242 | OC1=CN=C(CC#N)N1 | N#CCc1ncc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 123.115 | 29.5695 | 0.18138 | 3 | 2 |
63,544 | 2.93884 | 1.34409 | 1.22285 | 1.8226 | 79.98 | -0.2186 | 0.0776 | 0.2962 | 1,123.4959 | 0.169843 | -403.080852 | -403.072163 | -403.071219 | -403.113685 | 34.304 | CC1(O)CC11CC2NC12 | CC1(O)CC12CC1NC12 | false | CC1(C)CC12CC1CC12 | C1CC12CC1NC12 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
79,708 | 2.92688 | 1.70885 | 1.38741 | 1.3745 | 77.41 | -0.2131 | 0.0731 | 0.2862 | 1,009.0029 | 0.17144 | -403.06983 | -403.061914 | -403.06097 | -403.101868 | 31.573 | CC1C2C3OC3C1N2C | CC1C2C3OC3C1N2C | true | CC1C2C(C)C1C1CC12 | C1C2NC1C1OC21 | 125.171 | 33.164 | 0.0861 | 2 | 0 |
132,180 | 3.26975 | 1.4201 | 0.99009 | 4.9275 | 61.46 | -0.2439 | -0.0341 | 0.2097 | 1,054.1514 | 0.077934 | -513.931591 | -513.924549 | -513.923605 | -513.963299 | 26.475 | OC1=NC(=N)C(F)=CO1 | N=c1nc(O)occ1F | false | CC1CCC(C)C(C)C1 | N=c1ccocn1 | 130.078 | 23.9805 | -0.00123 | 4 | 2 |
45,467 | 3.31078 | 1.36891 | 1.06161 | 3.7242 | 82.31 | -0.2333 | -0.0467 | 0.1865 | 1,138.8154 | 0.161805 | -385.917376 | -385.909945 | -385.909001 | -385.94935 | 29.602 | O=C1CC2CCC2C=C1 | O=C1C=CC2CCC2C1 | false | CC1CCC2CCC2C1 | O=C1C=CC2CCC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
71,668 | 2.76025 | 2.02326 | 1.76075 | 1.6779 | 80.19 | -0.2344 | 0.0927 | 0.3271 | 897.6793 | 0.174491 | -365.992028 | -365.985452 | -365.984508 | -366.022446 | 28.422 | CC12CC3C4C1N4CC23 | CC12CC3C4C1N4CC32 | false | CC12CC3C4C(CC31)C42 | C1C2C3CN4C2C4C13 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
26,197 | 4.09316 | 0.97827 | 0.93146 | 2.0176 | 71.51 | -0.2039 | 0.0079 | 0.2118 | 1,307.9318 | 0.135936 | -455.174477 | -455.165436 | -455.164492 | -455.208687 | 33.244 | CC(O)C1=NC(N)=CO1 | CC(O)c1nc(N)co1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 128.131 | 31.5492 | 0.3101 | 4 | 2 |
104,687 | 2.39919 | 1.41624 | 1.14343 | 2.6209 | 81.42 | -0.2354 | 0.0789 | 0.3143 | 1,191.96 | 0.194793 | -404.299745 | -404.290625 | -404.28968 | -404.333331 | 35.293 | CCC1(CO)C2CCN12 | CCC1(CO)C2CCN21 | false | CCC1(CC)C2CCC21 | C1CN2CC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
8,174 | 2.93986 | 2.42105 | 1.67419 | 1.8515 | 72.31 | -0.2218 | 0.0124 | 0.2342 | 844.8245 | 0.153163 | -347.771659 | -347.764165 | -347.763221 | -347.802865 | 29.417 | CC1=CC2CC1(C)O2 | CC1=CC2CC1(C)O2 | true | CC1CC2CC1(C)C2 | C1=CC2CC1O2 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
18,027 | 3.78212 | 1.90541 | 1.37732 | 0.2703 | 81.65 | -0.2246 | 0.0311 | 0.2557 | 945.8368 | 0.180262 | -311.876985 | -311.87009 | -311.869145 | -311.907712 | 28.164 | C1CC2=CCCCC12 | C1=C2CCC2CCC1 | false | C1CCC2CCC2C1 | C1=C2CCC2CCC1 | 108.184 | 34.658 | 2.5067 | 0 | 0 |
114,315 | 2.18087 | 1.2334 | 1.08891 | 1.2687 | 85.72 | -0.2366 | 0.0785 | 0.3151 | 1,310.6391 | 0.204352 | -388.264389 | -388.25433 | -388.253386 | -388.299016 | 38.05 | CCC1CC2C(C)C12O | CCC1CC2C(C)C12O | true | CCC1CC2C(C)C12C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
133,729 | 3.77827 | 0.8275 | 0.78223 | 3.8701 | 58.41 | -0.2615 | -0.026 | 0.2355 | 1,456.9107 | 0.117846 | -569.422177 | -569.412512 | -569.411568 | -569.459381 | 33.087 | CCC(=O)CC(F)(F)F | CCC(=O)CC(F)(F)F | true | CCC(C)CC(C)(C)C | 140.104 | 25.97 | 1.9179 | 1 | 0 | |
112,258 | 2.33977 | 1.18948 | 0.89785 | 2.1487 | 80.04 | -0.2256 | -0.0241 | 0.2014 | 1,387.5928 | 0.179992 | -424.225751 | -424.215657 | -424.214713 | -424.261292 | 36.112 | CCC1CC(=O)C1OC | CCC1CC(=O)C1OC | true | CCC1CC(C)C1CC | O=C1CCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
115,822 | 4.30175 | 0.98889 | 0.89754 | 0.9651 | 79.6 | -0.2453 | 0.0897 | 0.335 | 1,388.6 | 0.181871 | -424.220486 | -424.211396 | -424.210452 | -424.254973 | 33.893 | CCC1OCC2(CC2)O1 | CCC1OCC2(CC2)O1 | true | CCC1CCC2(CC2)C1 | C1OCC2(CC2)O1 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
98,884 | 3.75757 | 0.89425 | 0.80492 | 2.4931 | 86.07 | -0.2382 | -0.0048 | 0.2334 | 1,543.6088 | 0.206166 | -388.337201 | -388.327367 | -388.326422 | -388.373529 | 35.75 | CCC(=O)C1CCCC1 | CCC(=O)C1CCCC1 | true | CCC(C)C1CCCC1 | C1CCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
13,686 | 5.16714 | 1.01797 | 0.97606 | 5.3147 | 62.61 | -0.2727 | 0.007 | 0.2798 | 1,206.5027 | 0.128289 | -420.875574 | -420.867037 | -420.866093 | -420.909711 | 29.234 | CC1OC1COC=O | CC1OC1COC=O | true | CCCCC1CC1C | C1CO1 | 116.116 | 26.351 | -0.0533 | 3 | 0 |
133,740 | 2.13446 | 1.43635 | 1.03597 | 3.3821 | 52.06 | -0.3091 | -0.0064 | 0.3027 | 1,113.4431 | 0.083663 | -584.242805 | -584.23379 | -584.232846 | -584.277562 | 30.44 | COC(C#N)C(F)(F)F | COC(C#N)C(F)(F)F | true | CCC(CC)C(C)(C)C | 139.076 | 22.465 | 1.08728 | 2 | 0 | |
113,441 | 3.5126 | 0.92112 | 0.83975 | 1.6747 | 79.76 | -0.2532 | 0.0672 | 0.3204 | 1,470.5063 | 0.180418 | -424.199316 | -424.189723 | -424.188779 | -424.23435 | 35.772 | CCC1OC11CC(O)C1 | CCC1OC12CC(O)C2 | false | CCC1CC12CC(C)C2 | C1CC2(C1)CO2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
54,489 | 2.57187 | 1.59165 | 1.11328 | 2.4073 | 70.48 | -0.2506 | -0.029 | 0.2216 | 1,073.0131 | 0.123011 | -437.901534 | -437.893118 | -437.892174 | -437.935092 | 30.749 | CC(=O)C12CC1NC2=O | CC(=O)C12CC1NC2=O | true | CC(C)C12CC1CC2C | O=C1NC2CC12 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
74,605 | 3.22187 | 1.87584 | 1.50495 | 2.0036 | 76.76 | -0.2318 | -0.0088 | 0.223 | 906.6044 | 0.138183 | -380.857579 | -380.850726 | -380.849782 | -380.888469 | 27.652 | CC1=CC2C3C1N=CN23 | CC1=CC2C3C1N=CN23 | true | CC1CC2C3CCC1C32 | C1=CC2C3C1N=CN23 | 120.155 | 35.452 | 0.4096 | 2 | 0 |
48,125 | 2.63926 | 1.31702 | 1.06013 | 2.0001 | 64.29 | -0.2638 | -0.1065 | 0.1572 | 1,117.2508 | 0.099248 | -473.828231 | -473.819906 | -473.818962 | -473.862481 | 28.686 | N=C1OCC1C(=O)C=O | N=C1OCC1C(=O)C=O | true | CCC(C)C1CCC1C | N=C1CCO1 | 127.099 | 28.2397 | -0.62193 | 4 | 1 |
21,625 | 7.64623 | 1.33338 | 1.13596 | 5.696 | 54.75 | -0.2615 | -0.0745 | 0.187 | 942.9171 | 0.072412 | -430.727417 | -430.720599 | -430.719655 | -430.758587 | 24.105 | NC1=NC(C=O)=NO1 | Nc1nc(C=O)no1 | false | CCC1CCC(C)C1 | c1ncon1 | 113.076 | 24.0979 | -0.5357 | 5 | 1 |
30,821 | 2.30615 | 1.35693 | 0.90669 | 1.4468 | 80.76 | -0.1886 | 0.0182 | 0.2068 | 1,328.6675 | 0.158994 | -419.260325 | -419.250586 | -419.249641 | -419.295479 | 34.783 | CCC1=C(N)N=C(C)O1 | CCc1oc(C)nc1N | false | CCC1CC(C)CC1C | c1cocn1 | 126.159 | 35.0304 | 1.12762 | 3 | 1 |
58,860 | 2.58381 | 1.52854 | 1.12719 | 3.6745 | 76.78 | -0.2104 | 0.0098 | 0.2202 | 1,127.4913 | 0.158687 | -419.178053 | -419.169233 | -419.168289 | -419.211444 | 33.398 | CN(C)C12CC1NC2=O | CN(C)C12CC1NC2=O | true | CC(C)C12CC1CC2C | O=C1NC2CC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
29,938 | 2.5034 | 1.72015 | 1.02619 | 5.7802 | 72.49 | -0.2253 | -0.0523 | 0.173 | 1,087.7411 | 0.113946 | -454.005675 | -453.997801 | -453.996857 | -454.038188 | 28.585 | CN1C=NC(O)=C1C=O | Cn1cnc(O)c1C=O | false | CCC1C(C)CCC1C | c1c[nH]cn1 | 126.115 | 30.2603 | -0.0618 | 4 | 1 |
117,554 | 2.00906 | 1.29323 | 1.0238 | 3.4635 | 79.74 | -0.2185 | 0.0273 | 0.2458 | 1,307.3015 | 0.180017 | -420.383764 | -420.372765 | -420.37182 | -420.420525 | 37.956 | COCC(C#N)N(C)C | COCC(C#N)N(C)C | true | CCCC(CC)C(C)C | 128.175 | 34.964 | 0.08658 | 3 | 0 | |
102,175 | 2.19794 | 1.06172 | 0.77695 | 0.7717 | 91.77 | -0.2551 | 0.0573 | 0.3124 | 1,540.3597 | 0.203677 | -351.115809 | -351.105365 | -351.104421 | -351.151494 | 38.978 | CCC(CC#C)C1CC1 | C#CCC(CC)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
42,110 | 2.44303 | 1.78706 | 1.14574 | 1.3339 | 77.7 | -0.2351 | -0.0374 | 0.1977 | 1,046.3016 | 0.137393 | -421.766203 | -421.758398 | -421.757454 | -421.798256 | 29.94 | C1OCC=CC#CCO1 | C1#CCOCOCC=C1 | false | C1CCCCCCCC1 | C1#CCOCOCC=C1 | 124.139 | 33.687 | 0.5503 | 2 | 0 |
21,548 | 3.7446 | 1.99707 | 1.30351 | 3.7649 | 58.62 | -0.2549 | -0.0822 | 0.1727 | 822.008 | 0.061179 | -409.622095 | -409.615566 | -409.614622 | -409.652874 | 23.477 | NC1=C(ON=N1)C#N | N#Cc1onnc1N | false | CCC1CCCC1C | c1conn1 | 110.076 | 23.4254 | -0.47652 | 5 | 1 |
93,036 | 2.74323 | 1.44437 | 1.10455 | 2.0979 | 82.49 | -0.2502 | 0.0038 | 0.254 | 1,162.409 | 0.184087 | -387.082204 | -387.074039 | -387.073094 | -387.114546 | 32.695 | CC1CC=CC2OC2C1 | CC1CC=CC2OC2C1 | true | CC1CCCC2CC2C1 | C1=CC2OC2CCC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
84,826 | 3.06174 | 1.17636 | 0.92624 | 3.6126 | 74.34 | -0.2457 | -0.0047 | 0.241 | 1,245.6562 | 0.148585 | -439.119415 | -439.110835 | -439.109891 | -439.153644 | 31.749 | OC1C=CCC1NC=O | O=CNC1CC=CC1O | false | CCCC1CCCC1C | C1=CCCC1 | 127.143 | 32.7515 | -0.5782 | 2 | 2 |
99,072 | 4.36618 | 0.76141 | 0.74855 | 2.6693 | 71.94 | -0.2677 | 0.0087 | 0.2764 | 1,554.8768 | 0.132262 | -458.95325 | -458.942937 | -458.941993 | -458.989775 | 35.542 | COC(=O)CC(O)C#C | C#CC(O)CC(=O)OC | false | CCC(C)CC(C)CC | 128.127 | 31.4728 | -0.4564 | 3 | 1 | |
124,488 | 2.52028 | 1.27515 | 1.04485 | 4.0128 | 78.39 | -0.2547 | -0.0299 | 0.2248 | 1,244.5663 | 0.157408 | -419.209778 | -419.200301 | -419.199357 | -419.244591 | 34.068 | CC(C)C1=C(C)ON=N1 | Cc1onnc1C(C)C | false | CC(C)C1CCCC1C | c1conn1 | 126.159 | 33.124 | 1.50142 | 3 | 0 |
95,232 | 3.1143 | 1.30814 | 1.03356 | 1.3408 | 83.57 | -0.2362 | 0.0124 | 0.2486 | 1,198.9477 | 0.184534 | -387.082681 | -387.074537 | -387.073593 | -387.114886 | 33.151 | OC1CCC2CC2C=C1 | OC1C=CC2CC2CC1 | false | CC1CCC2CC2CC1 | C1=CC2CC2CCC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
23,205 | 3.25797 | 1.12256 | 0.91363 | 2.593 | 73.39 | -0.225 | 0.0121 | 0.2372 | 1,257.7387 | 0.134817 | -455.043031 | -455.034136 | -455.033192 | -455.076742 | 32.82 | OCC12NC1CC2=NO | OCC12NC1CC2=NO | true | CCC1CC2CC12CC | N=C1CC2NC12 | 128.131 | 30.579 | -1.0768 | 4 | 3 |
41,554 | 3.30448 | 1.8556 | 1.68985 | 1.1632 | 72.54 | -0.2388 | 0.0654 | 0.3042 | 866.6524 | 0.151586 | -401.886645 | -401.880561 | -401.879617 | -401.916841 | 25.796 | C1OC2C3C4CC(C12)N34 | C1OC2C1C1CC3C2N13 | false | C1CC2C1C1CC3C2C13 | C1OC2C1C1CC3C2N13 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
43,787 | 3.85303 | 1.31382 | 1.15327 | 4.3606 | 72.1 | -0.2688 | 0.0068 | 0.2756 | 1,046.4405 | 0.112753 | -420.606128 | -420.599002 | -420.598058 | -420.637593 | 28.279 | O=C1OC2(CC1C2)C#C | C#CC12CC(C1)C(=O)O2 | false | CCC12CC(C)C(C1)C2 | O=C1OC2CC1C2 | 122.123 | 30.38 | 0.3252 | 2 | 0 |
52,440 | 5.5072 | 0.50077 | 0.48276 | 5.4516 | 78.03 | -0.2594 | 0.021 | 0.2804 | 2,171.3042 | 0.158799 | -419.254876 | -419.244596 | -419.243652 | -419.292296 | 34.771 | O=CNCCCCC#N | N#CCCCCNC=O | false | CCCCCCCCC | 126.159 | 33.5307 | 0.42628 | 2 | 1 | |
107,670 | 2.995 | 1.26037 | 1.05656 | 1.0078 | 85.32 | -0.2403 | 0.0845 | 0.3249 | 1,255.2497 | 0.207302 | -388.287746 | -388.278935 | -388.277991 | -388.32088 | 34.754 | COC12CC1CCCC2 | COC12CCCCC1C2 | false | CCC12CCCCC1C2 | C1CCC2CC2C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
56,476 | 2.85238 | 1.10513 | 0.8174 | 1.5276 | 65.03 | -0.2679 | -0.0556 | 0.2124 | 1,300.8673 | 0.100034 | -470.048132 | -470.038837 | -470.037893 | -470.083318 | 31.472 | NC(C#N)C(=O)NC=O | N#CC(N)C(=O)NC=O | false | CCCC(C)C(C)CC | 127.103 | 27.7951 | -1.89012 | 4 | 2 | |
19,018 | 4.60686 | 1.91917 | 1.68785 | 3.0426 | 63.35 | -0.2282 | 0.0677 | 0.2959 | 785.8894 | 0.131864 | -383.673617 | -383.667439 | -383.666494 | -383.703768 | 24.998 | OC1CC2C3OC2C13 | OC1CC2C3OC2C13 | true | CC1CC2C3CC2C13 | C1CC2C3OC2C13 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
51,525 | 5.54258 | 0.72434 | 0.68279 | 3.7722 | 70.74 | -0.261 | -0.0382 | 0.2228 | 1,566.3118 | 0.122653 | -437.881558 | -437.872651 | -437.871707 | -437.917081 | 30.446 | O=CCC1CC(O1)C#N | N#CC1CC(CC=O)O1 | false | CCCC1CC(CC)C1 | C1COC1 | 125.127 | 29.572 | 0.25648 | 3 | 0 |
38,012 | 3.42552 | 2.1499 | 1.79853 | 1.3744 | 80.51 | -0.2055 | -0.0268 | 0.1786 | 818.1651 | 0.150885 | -364.679226 | -364.673493 | -364.672548 | -364.708769 | 25.734 | C1C2C=C3CC4C2N1C34 | C1=C2CC3C2N2CC1C32 | false | C1C2CC3C2C2CC1C32 | C1=C2CC3C2N2CC1C32 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
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 |
119,651 | 3.69635 | 1.01108 | 0.91283 | 1.8756 | 82.62 | -0.2286 | 0.0797 | 0.3083 | 1,375.6676 | 0.181782 | -387.003842 | -386.99533 | -386.994386 | -387.037538 | 32.694 | CCCC12CC3C1OC23 | CCCC12CC3C1OC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
126,546 | 5.44714 | 0.78702 | 0.73199 | 3.4878 | 71.01 | -0.2597 | -0.0155 | 0.2442 | 1,555.1719 | 0.135968 | -455.163933 | -455.155178 | -455.154233 | -455.19904 | 31.141 | CCCC1=NC(O)=NO1 | CCCc1nc(O)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 128.131 | 29.9578 | 0.7277 | 4 | 1 |
96,897 | 2.73372 | 1.30976 | 1.05932 | 1.9873 | 76.74 | -0.245 | 0.0236 | 0.2685 | 1,206.2935 | 0.14476 | -439.052651 | -439.043128 | -439.042184 | -439.086899 | 34.518 | CN=C1OC2(C)CC12O | CN=C1OC2(C)CC12O | true | CCC1CC2(C)CC12C | N=C1OC2CC12 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
126,349 | 3.35236 | 1.22826 | 0.96347 | 1.8858 | 76.88 | -0.2595 | -0.0644 | 0.1951 | 1,217.4253 | 0.124422 | -434.052774 | -434.04453 | -434.043586 | -434.086755 | 29.695 | CCC1=NC(=N)C=NO1 | CCc1nc(=N)cno1 | false | CCC1CCCC(C)C1 | N=c1cnocn1 | 125.131 | 29.5307 | 0.11147 | 4 | 1 |
12,321 | 3.09811 | 2.10124 | 1.30516 | 4.8492 | 73.44 | -0.2075 | -0.0249 | 0.1826 | 930.5555 | 0.143942 | -363.90884 | -363.901229 | -363.900284 | -363.940555 | 28.678 | CC1=CNCCC1=O | CC1=CNCCC1=O | true | CC1CCCCC1C | O=C1C=CNCC1 | 111.144 | 31.3837 | 0.4526 | 2 | 1 |
100,449 | 3.93093 | 0.61214 | 0.55488 | 2.7308 | 84.5 | -0.2595 | -0.0512 | 0.2084 | 2,012.2602 | 0.155183 | -423.018019 | -423.006954 | -423.006009 | -423.056136 | 37.7 | CCC(O)C#CC(C)=O | CCC(O)C#CC(C)=O | true | CCC(C)CCC(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
124,712 | 5.08254 | 1.03727 | 0.86612 | 11.5568 | 80.56 | -0.2019 | -0.0398 | 0.162 | 1,280.1724 | 0.125065 | -430.242363 | -430.234241 | -430.233297 | -430.275629 | 29.755 | CC(N)=[NH+]C1=CN=N[N-]1 | CC(N)=[NH+]c1cnn[n-]1 | false | CC(C)CC1CCCC1 | c1c[n-]nn1 | 125.135 | 30.8431 | -2.477 | 2 | 2 |
100,820 | 4.10151 | 0.77028 | 0.67798 | 5.5953 | 69.16 | -0.2821 | 0.0295 | 0.3116 | 1,586.288 | 0.14523 | -476.223855 | -476.213522 | -476.212578 | -476.259691 | 36.523 | OCC(O)C(O)CC#N | N#CCC(O)C(O)CO | false | CCCC(C)C(C)CC | 131.131 | 29.3294 | -1.38582 | 4 | 3 | |
88,245 | 3.40917 | 0.741 | 0.63626 | 1.5735 | 83.37 | -0.2518 | 0.0192 | 0.271 | 1,719.3471 | 0.132376 | -384.60479 | -384.59492 | -384.593976 | -384.641817 | 34.657 | CC1OC1C#CCC#C | C#CCC#CC1OC1C | false | CCCCCC1CC1C | C1CO1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
102,610 | 1.92474 | 1.1269 | 0.75897 | 6.4268 | 79.38 | -0.2441 | 0.0328 | 0.2769 | 1,540.1534 | 0.193397 | -441.524989 | -441.514529 | -441.513585 | -441.56118 | 37.475 | CCC(CC([O-])=O)[NH2+]C | CCC(CC(=O)[O-])[NH2+]C | false | CCC(CC)CC(C)C | 131.175 | 31.5524 | -1.9018 | 2 | 1 | |
47,204 | 2.68847 | 1.76086 | 1.17058 | 0.9921 | 71.79 | -0.241 | -0.0325 | 0.2085 | 1,018.9776 | 0.124882 | -437.901323 | -437.893644 | -437.8927 | -437.934346 | 28.649 | O=C1COC=NC11CC1 | O=C1COC=NC12CC2 | false | CC1CCCCC12CC2 | O=C1COC=NC12CC2 | 125.127 | 31.416 | 0.1466 | 3 | 0 |
92,121 | 2.74332 | 1.56763 | 1.21549 | 1.818 | 78.78 | -0.2358 | 0.0709 | 0.3067 | 1,085.8318 | 0.171314 | -403.08826 | -403.080149 | -403.079205 | -403.120916 | 31.857 | CC1OC2CC3(CN3)C12 | CC1OC2CC3(CN3)C12 | true | CC1CC2CC3(CC3)C12 | C1OC2CC3(CN3)C12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
11,503 | 4.78237 | 1.0408 | 0.91162 | 4.2092 | 75.84 | -0.2894 | 0.0398 | 0.3292 | 1,272.917 | 0.165122 | -327.936134 | -327.927314 | -327.92637 | -327.969981 | 31.936 | CC(CC1CC1)C#N | CC(C#N)CC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 109.172 | 32.118 | 1.94618 | 1 | 0 |
127,429 | 2.37803 | 1.60839 | 0.97342 | 2.0251 | 72.77 | -0.2018 | 0.0419 | 0.2436 | 1,184.6407 | 0.134623 | -455.162104 | -455.152303 | -455.151358 | -455.196982 | 34.349 | CN1N=C(C)C(O)=C1O | Cc1nn(C)c(O)c1O | false | CC1CC(C)C(C)C1C | c1cn[nH]c1 | 128.131 | 31.2746 | 0.13972 | 4 | 2 |
62,392 | 2.50006 | 1.84983 | 1.38415 | 3.9025 | 78.53 | -0.2468 | 0.0126 | 0.2594 | 993.2221 | 0.161589 | -382.050184 | -382.04243 | -382.041486 | -382.082014 | 30.91 | CC1(C#N)C2CN1CC2 | CC1(C#N)C2CCN1C2 | false | CCC1(C)C2CCC1C2 | C1CN2CC1C2 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
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