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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
20,554 | 4.44112 | 1.59043 | 1.31161 | 3.4588 | 68.95 | -0.2589 | 0.0127 | 0.2716 | 959.2351 | 0.144131 | -360.077424 | -360.069816 | -360.068872 | -360.109877 | 27.759 | CC(C)N1C=NC=N1 | CC(C)n1cncn1 | false | CC(C)C1CCCC1 | c1nc[nH]n1 | 111.148 | 30.407 | 0.859 | 3 | 0 |
34,497 | 4.65309 | 1.01432 | 0.89728 | 3.7104 | 82.52 | -0.2343 | -0.0501 | 0.1842 | 1,266.3194 | 0.124399 | -400.753478 | -400.745579 | -400.744635 | -400.786407 | 29.475 | N#CC1=CC2(CC2)OC1 | N#CC1=CC2(CC2)OC1 | true | CCC1CCC2(CC2)C1 | C1=CC2(CC2)OC1 | 121.139 | 31.613 | 0.99918 | 2 | 0 |
133,538 | 2.38619 | 1.49922 | 1.33617 | 1.5211 | 57.11 | -0.2791 | 0.0736 | 0.3527 | 1,004.8532 | 0.119965 | -569.38826 | -569.379853 | -569.378909 | -569.421446 | 31.683 | OC1(CCC1)C(F)(F)F | OC1(C(F)(F)F)CCC1 | false | CC(C)(C)C1(C)CCC1 | C1CCC1 | 140.104 | 24.8558 | 1.4637 | 1 | 1 |
42,060 | 1.9925 | 1.8508 | 1.11203 | 0.5289 | 96.13 | -0.2028 | -0.0415 | 0.1613 | 1,158.4733 | 0.185757 | -349.962548 | -349.954512 | -349.953568 | -349.994799 | 32.321 | C1CC=CC=CC=CC1 | C1=CC=CCCCC=C1 | false | C1CCCCCCCC1 | C1=CC=CCCCC=C1 | 120.195 | 41.271 | 2.8389 | 0 | 0 |
81,077 | 2.75427 | 1.4785 | 1.19168 | 2.2183 | 79.43 | -0.2319 | 0.0631 | 0.2951 | 1,105.8145 | 0.171208 | -403.060271 | -403.0521 | -403.051156 | -403.093152 | 32.269 | OC1C2CC1(C2)N1CC1 | OC1C2CC1(N1CC1)C2 | false | CC1C2CC1(C1CC1)C2 | C1CN1C12CC(C1)C2 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
13,446 | 3.41736 | 1.78659 | 1.50366 | 2.9624 | 58.36 | -0.2368 | -0.0016 | 0.2352 | 861.7983 | 0.118404 | -436.898992 | -436.891432 | -436.890488 | -436.931202 | 27.958 | OC1C(O)C1OC=N | N=COC1C(O)C1O | false | CCCC1C(C)C1C | C1CC1 | 117.104 | 25.6703 | -1.28593 | 4 | 3 |
67,079 | 2.68906 | 1.55372 | 1.33602 | 1.2491 | 79.68 | -0.2332 | 0.0365 | 0.2698 | 1,017.3096 | 0.135239 | -384.600268 | -384.592475 | -384.591531 | -384.632127 | 31.42 | OC12C3CC1(CC23)C#C | C#CC12CC3C(C1)C32O | false | CCC12CC3C(C1)C32C | C1C2CC3C1C23 | 120.151 | 32.4298 | 0.3905 | 1 | 1 |
127,638 | 2.49591 | 1.87912 | 1.07959 | 2.555 | 77.49 | -0.2053 | -0.0301 | 0.1752 | 1,062.9399 | 0.126108 | -434.119373 | -434.111174 | -434.11023 | -434.152104 | 30.713 | CN1N=CC=C(N)C1=O | Cn1nccc(N)c1=O | false | CC1CCCC(C)C1C | O=c1cccn[nH]1 | 125.131 | 33.8904 | -0.6375 | 4 | 1 |
70,205 | 3.52383 | 1.35607 | 1.16136 | 3.0467 | 77.22 | -0.2369 | 0.0234 | 0.2602 | 1,104.7577 | 0.160529 | -419.198517 | -419.190397 | -419.189453 | -419.230911 | 31.67 | CC12CN1CC(=N)OC2 | CC12COC(=N)CN1C2 | false | CC1CCC2(C)CC2C1 | N=C1CN2CC2CO1 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
3,212 | 3.69575 | 3.28579 | 2.0828 | 4.3094 | 50.41 | -0.2317 | -0.0296 | 0.202 | 611.4228 | 0.090224 | -360.468392 | -360.462422 | -360.461478 | -360.498209 | 22.182 | OC1C2NC2C1=O | O=C1C(O)C2NC12 | false | CC1C(C)C2CC12 | O=C1CC2NC12 | 99.089 | 21.7255 | -1.7296 | 3 | 2 |
101,084 | 2.52382 | 0.99881 | 0.9662 | 2.8145 | 86.28 | -0.2455 | -0.0208 | 0.2247 | 1,423.2104 | 0.203357 | -388.300807 | -388.290304 | -388.289359 | -388.336392 | 38.599 | CCC(C)C1(CC1)C=O | CCC(C)C1(C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
6,428 | 3.65538 | 1.52191 | 1.308 | 2.9844 | 63.98 | -0.246 | -0.0274 | 0.2185 | 935.575 | 0.103479 | -382.505928 | -382.497952 | -382.497008 | -382.538673 | 29.729 | OC1(CC(=O)C1)C#C | C#CC1(O)CC(=O)C1 | false | CCC1(C)CC(C)C1 | O=C1CCC1 | 110.112 | 28.0238 | -0.2864 | 2 | 1 |
59,475 | 2.91917 | 0.99501 | 0.81355 | 1.3926 | 86.89 | -0.2435 | 0.0759 | 0.3194 | 1,503.0405 | 0.204411 | -388.262394 | -388.252248 | -388.251304 | -388.29827 | 37.911 | CC(O)C1CC1C1CC1 | CC(O)C1CC1C1CC1 | true | CC(C)C1CC1C1CC1 | C1CC1C1CC1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
59,966 | 2.91652 | 0.86107 | 0.78087 | 15.4536 | 82.5 | -0.1631 | -0.0042 | 0.1589 | 1,560.8936 | 0.192533 | -441.448746 | -441.437845 | -441.4369 | -441.486336 | 38.552 | CC(C[NH+](C)C)C([O-])=O | CC(C[NH+](C)C)C(=O)[O-] | false | CC(C)CC(C)C(C)C | 131.175 | 31.8487 | -2.4831 | 2 | 1 | |
99,269 | 4.22348 | 0.66341 | 0.59616 | 3.0901 | 81.26 | -0.239 | 0.0384 | 0.2773 | 1,928.8728 | 0.192094 | -441.529507 | -441.518365 | -441.517421 | -441.567249 | 39.381 | CCC(=O)NCC(C)O | CCC(=O)NCC(C)O | true | CCC(C)CCC(C)C | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
58,082 | 1.90091 | 1.48263 | 1.30473 | 3.4271 | 66.11 | -0.3082 | -0.0363 | 0.2719 | 1,079.0965 | 0.109381 | -453.949692 | -453.939888 | -453.938943 | -453.984085 | 34.817 | CC(O)C(O)(C#N)C#N | CC(O)C(O)(C#N)C#N | true | CCC(C)(CC)C(C)C | 126.115 | 27.8566 | -0.85454 | 4 | 2 | |
3,373 | 4.06803 | 2.79182 | 2.78934 | 2.1962 | 55.62 | -0.2372 | 0.0733 | 0.3105 | 599.1207 | 0.127341 | -345.636145 | -345.630361 | -345.629417 | -345.665448 | 22.785 | OC1C2COCC12 | OC1C2COCC12 | true | CC1C2CCCC12 | C1OCC2CC12 | 100.117 | 23.8058 | -0.3765 | 2 | 1 |
112,366 | 2.43625 | 1.37429 | 0.92085 | 3.4981 | 70.74 | -0.2733 | -0.0029 | 0.2703 | 1,245.4738 | 0.136597 | -455.21722 | -455.208596 | -455.207652 | -455.251173 | 31.358 | CCC1NC(=O)OC1=N | CCC1NC(=O)OC1=N | true | CCC1CC(C)CC1C | N=C1CNC(=O)O1 | 128.131 | 31.4224 | 0.48207 | 3 | 2 |
67,693 | 2.35464 | 1.83846 | 1.4656 | 2.8844 | 75.81 | -0.2272 | -0.0079 | 0.2193 | 980.9339 | 0.14876 | -401.941865 | -401.93434 | -401.933396 | -401.973677 | 29.564 | CC12C3N1CCC2C3=O | CC12C3CCN1C2C3=O | false | CC1C2CCC3C1C23C | O=C1C2CCN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
77,238 | 3.86753 | 0.99629 | 0.84938 | 1.716 | 62.76 | -0.253 | -0.048 | 0.2051 | 1,281.0194 | 0.108373 | -494.878053 | -494.868794 | -494.86785 | -494.91369 | 31.147 | OC1C(OC1C=O)C=O | O=CC1OC(C=O)C1O | false | CCC1CC(CC)C1C | C1COC1 | 130.099 | 26.7958 | -1.4875 | 4 | 1 |
14,934 | 4.51687 | 1.45653 | 1.14164 | 5.9331 | 75.95 | -0.2057 | -0.0169 | 0.1888 | 1,020.5233 | 0.144498 | -363.902675 | -363.895209 | -363.894265 | -363.934459 | 27.9 | O=CC1=CNCCC1 | O=CC1=CNCCC1 | true | CCC1CCCCC1 | C1=CNCCC1 | 111.144 | 31.3837 | 0.4526 | 2 | 1 |
27,157 | 3.09889 | 1.32457 | 0.99404 | 1.8262 | 72.96 | -0.2351 | -0.0077 | 0.2274 | 1,168.7581 | 0.124493 | -437.897613 | -437.889593 | -437.888649 | -437.93096 | 28.812 | CC1=C(OC=N1)C1CO1 | Cc1ncoc1C1CO1 | false | CC1CCCC1C1CC1 | c1ncc(C2CO2)o1 | 125.127 | 29.933 | 1.05432 | 3 | 0 |
87,458 | 2.80917 | 1.35444 | 1.22099 | 1.6962 | 83.63 | -0.2482 | 0.097 | 0.3452 | 1,161.9481 | 0.181379 | -387.031862 | -387.023102 | -387.022158 | -387.064808 | 34.158 | CC1OC11C2CC1(C)C2 | CC1OC12C1CC2(C)C1 | false | CC1CC12C1CC2(C)C1 | C1C2CC1C21CO1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
86,021 | 2.95995 | 1.19807 | 1.15357 | 1.4796 | 83.92 | -0.2448 | 0.0064 | 0.2512 | 1,196.7464 | 0.156394 | -385.865984 | -385.856664 | -385.855719 | -385.899855 | 35.439 | CC1OC(C)(C=C1)C#C | C#CC1(C)C=CC(C)O1 | false | CCC1(C)CCC(C)C1 | C1=CCOC1 | 122.167 | 36.925 | 1.3532 | 1 | 0 |
108,517 | 2.56214 | 1.49314 | 1.20572 | 2.4792 | 77.09 | -0.2458 | 0.076 | 0.3218 | 1,121.2703 | 0.183993 | -424.22369 | -424.2153 | -424.214356 | -424.256828 | 32.696 | OCC12CCC1CCO2 | OCC12CCC1CCO2 | true | CCC12CCCC1CC2 | C1CC2CCC2O1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
110,735 | 2.60265 | 1.25771 | 1.07855 | 1.1915 | 73.18 | -0.2466 | -0.0277 | 0.2189 | 1,185.6849 | 0.145906 | -439.052005 | -439.042884 | -439.04194 | -439.086163 | 33.299 | CC12C(CO)N1CC2=O | CC12C(=O)CN1C2CO | false | CCC1C2CC(C)C12C | O=C1CN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
64,467 | 2.53718 | 1.33084 | 1.112 | 1.194 | 88.14 | -0.2397 | 0.024 | 0.2636 | 1,235.8234 | 0.206124 | -388.295473 | -388.286235 | -388.285291 | -388.329027 | 36.278 | CC1(C)CCOCC=C1 | CC1(C)C=CCOCC1 | false | CC1(C)CCCCCC1 | C1=CCOCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
121,884 | 2.20491 | 1.05255 | 0.97325 | 4.4659 | 71.22 | -0.2495 | 0.0162 | 0.2657 | 1,367.4617 | 0.170791 | -477.453261 | -477.443427 | -477.442483 | -477.489004 | 35.375 | CC[NH2+]CC(O)C([O-])=O | CC[NH2+]CC(O)C(=O)[O-] | false | CCCCC(C)C(C)C | 133.147 | 28.3472 | -3.3195 | 3 | 2 | |
72,927 | 2.56571 | 1.98569 | 1.53901 | 1.6839 | 73.07 | -0.2363 | 0.0795 | 0.3158 | 928.048 | 0.161448 | -422.987312 | -422.980426 | -422.979482 | -423.018085 | 29.399 | OC12CCC1C1CC2O1 | OC12CCC1C1CC2O1 | true | CC12CCC1C1CC2C1 | C1C2OC1C1CCC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
7,396 | 3.56615 | 1.04641 | 0.85582 | 1.003 | 82.78 | -0.25 | 0.0841 | 0.334 | 1,442.1147 | 0.221019 | -351.405563 | -351.394802 | -351.393858 | -351.441485 | 38.52 | COCC(C)C(C)C | COCC(C)C(C)C | true | CCCC(C)C(C)C | 116.204 | 35.878 | 1.9249 | 1 | 0 | |
25,021 | 4.102 | 1.12453 | 0.94867 | 3.7953 | 73.85 | -0.2114 | 0.0196 | 0.2311 | 1,221.003 | 0.125058 | -437.892523 | -437.884956 | -437.884012 | -437.925068 | 28.798 | N=C1OC=C(O1)C1CC1 | N=c1occ(C2CC2)o1 | false | CC1CCC(C2CC2)C1 | N=c1occ(C2CC2)o1 | 125.127 | 28.8037 | 1.22947 | 3 | 1 |
39,008 | 3.19216 | 1.78072 | 1.29771 | 1.5577 | 84.27 | -0.2099 | 0.0081 | 0.218 | 985.7652 | 0.150581 | -364.801664 | -364.79497 | -364.794026 | -364.832327 | 28.156 | C1C=C2CC=CC22NC12 | C1=CC23NC2CC=C3C1 | false | C1CC2CCC3CC23C1 | C1=CC23NC2CC=C3C1 | 119.167 | 36.1117 | 0.987 | 1 | 1 |
102,493 | 1.68065 | 1.31094 | 0.93204 | 1.5339 | 92.08 | -0.2612 | 0.0674 | 0.3286 | 1,483.7045 | 0.248664 | -390.70529 | -390.693231 | -390.692287 | -390.741893 | 45.245 | CCC(CC)C(C)(C)O | CCC(CC)C(C)(C)O | true | CCC(CC)C(C)(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
105,544 | 2.58677 | 1.41042 | 1.13472 | 2.2494 | 73.61 | -0.2444 | 0.0608 | 0.3052 | 1,144.7004 | 0.17149 | -440.233924 | -440.225071 | -440.224127 | -440.267646 | 33.244 | OCC1(CCO1)C1CN1 | OCC1(C2CN2)CCO1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CN2)O1 | 129.159 | 32.1765 | -0.8904 | 3 | 2 |
102,693 | 3.12441 | 0.69232 | 0.59692 | 2.9394 | 84.45 | -0.2454 | -0.0166 | 0.2288 | 1,895.7468 | 0.201924 | -425.432609 | -425.421102 | -425.420158 | -425.470834 | 39.384 | CCC(CCC=O)OC | CCC(CCC=O)OC | true | CCCCC(CC)CC | 130.187 | 36.386 | 1.3905 | 2 | 0 | |
34,897 | 2.02062 | 1.89472 | 1.21337 | 1.1926 | 79.35 | -0.2408 | 0.0193 | 0.2602 | 1,044.7668 | 0.122543 | -363.488187 | -363.479903 | -363.478959 | -363.520988 | 31.752 | C#CC1C2CN2C1C#C | C#CC1C(C#C)N2CC12 | false | CCC1C(CC)C2CC12 | C1CN2CC12 | 117.151 | 35.438 | -0.0646 | 1 | 0 |
93,491 | 2.49625 | 1.43541 | 1.07181 | 1.9109 | 76.39 | -0.263 | 0.0137 | 0.2767 | 1,176.6033 | 0.171813 | -440.307037 | -440.298195 | -440.297251 | -440.340355 | 33.888 | CC1CC(=N)OCC1O | CC1CC(=N)OCC1O | true | CC1CCC(C)C(C)C1 | N=C1CCCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
34,357 | 3.00692 | 1.62502 | 1.32619 | 2.8694 | 69.28 | -0.2447 | -0.006 | 0.2387 | 953.31 | 0.113393 | -416.73324 | -416.726215 | -416.725271 | -416.764647 | 27.413 | N#CC12NCC1C1OC21 | N#CC12NCC1C1OC12 | false | CCC12CCC1C1CC12 | C1NC2C1C1OC21 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
10,414 | 2.66313 | 1.99018 | 1.45181 | 3.402 | 68.5 | -0.2764 | 0.0167 | 0.2931 | 927.3444 | 0.14148 | -363.855539 | -363.847287 | -363.846343 | -363.888209 | 29.843 | COC1(CCC1)C#N | COC1(C#N)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 111.144 | 29.204 | 1.07908 | 2 | 0 |
63,409 | 3.13452 | 1.15925 | 1.02705 | 3.9777 | 73.74 | -0.245 | -0.0266 | 0.2184 | 1,210.3895 | 0.134289 | -455.162021 | -455.152614 | -455.15167 | -455.196443 | 33.404 | CC1(O)CN(C=N)C1=O | CC1(O)CN(C=N)C1=O | true | CCC1CC(C)(C)C1C | O=C1CCN1 | 128.131 | 31.1205 | -0.81333 | 3 | 2 |
74,656 | 4.6453 | 1.40883 | 1.24038 | 2.1837 | 72.83 | -0.2403 | 0.0126 | 0.2529 | 1,016.7191 | 0.138472 | -417.96083 | -417.954009 | -417.953065 | -417.991955 | 27.269 | CC1=NC2C3NC2C3O1 | CC1=NC2C3NC2C3O1 | true | CC1CC2C3CC2C3C1 | C1=NC2C3NC2C3O1 | 124.143 | 32.4817 | -0.4738 | 3 | 1 |
46,690 | 2.82284 | 1.82177 | 1.4328 | 3.2672 | 70.63 | -0.2327 | -0.0215 | 0.2111 | 932.2698 | 0.138023 | -421.809026 | -421.802248 | -421.801304 | -421.840195 | 27.246 | O=C1CCC2C3OC1C23 | O=C1CCC2C3OC1C23 | true | CC1CCC2C3CC1C23 | O=C1CCC2C3OC1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
132,758 | 2.43627 | 1.80596 | 1.04382 | 1.8199 | 63.04 | -0.2717 | -0.044 | 0.2278 | 1,030.1666 | 0.088365 | -502.054087 | -502.046547 | -502.045602 | -502.087242 | 26.824 | CC1=C(F)C(F)=NC=N1 | Cc1ncnc(F)c1F | false | CC1CCCC(C)C1C | c1cncnc1 | 130.097 | 26.685 | 1.06322 | 2 | 0 |
74,482 | 3.26506 | 1.28075 | 0.99874 | 4.0729 | 82.66 | -0.2295 | -0.019 | 0.2105 | 1,206.698 | 0.147378 | -401.993848 | -401.985124 | -401.98418 | -402.027734 | 32.541 | CC1=CC2(CC2)NC1=O | CC1=CC2(CC2)NC1=O | true | CC1CC2(CC2)CC1C | O=C1C=CC2(CC2)N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
90,001 | 3.59957 | 1.11199 | 1.06109 | 1.7824 | 84.25 | -0.2447 | 0.012 | 0.2567 | 1,237.7592 | 0.183716 | -387.088635 | -387.080223 | -387.079279 | -387.121913 | 33.128 | OC1CC2(CCC2)C=C1 | OC1C=CC2(CCC2)C1 | false | CC1CCC2(CCC2)C1 | C1=CC2(CC1)CCC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
40,752 | 3.83934 | 1.12209 | 1.00209 | 3.1666 | 75.19 | -0.2456 | 0.066 | 0.3117 | 1,222.3304 | 0.159922 | -422.960922 | -422.953125 | -422.95218 | -422.99398 | 29.572 | C1OC1C1CC2COC12 | C1OC2C1CC2C1CO1 | false | C1CC2C1CC2C1CC1 | C1OC2C1CC2C1CO1 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
2,449 | 6.63738 | 2.64943 | 2.18299 | 4.1001 | 50.79 | -0.2498 | 0.0512 | 0.301 | 590.6214 | 0.091371 | -360.506446 | -360.501147 | -360.500203 | -360.53549 | 20.29 | N=C1OC2CC2O1 | N=C1OC2CC2O1 | true | CC1CC2CC2C1 | N=C1OC2CC2O1 | 99.089 | 22.0897 | 0.10887 | 3 | 1 |
109,118 | 3.17936 | 1.24965 | 0.91239 | 1.6388 | 70.84 | -0.2524 | -0.019 | 0.2334 | 1,225.0507 | 0.135817 | -455.194815 | -455.185879 | -455.184935 | -455.228742 | 31.758 | CN1C(=O)CN=C1CO | CN1C(=O)CN=C1CO | true | CCC1CCC(C)C1C | O=C1CN=CN1 | 128.131 | 32.1578 | -1.1508 | 3 | 1 |
2,644 | 38.60765 | 0.77693 | 0.76525 | 4.6751 | 78.37 | -0.2579 | -0.0807 | 0.1772 | 1,390.2566 | 0.075774 | -306.081547 | -306.07355 | -306.072606 | -306.117159 | 24.939 | CC#CC#CC=O | CC#CC#CC=O | true | CCCCCCC | 92.097 | 27.29 | 0.212 | 1 | 0 | |
60,594 | 2.85732 | 1.13972 | 0.88064 | 0.9934 | 78.62 | -0.2377 | 0.0654 | 0.303 | 1,360.3109 | 0.181772 | -424.18629 | -424.176789 | -424.175845 | -424.221494 | 34.573 | OC(C1CC1)C1CCO1 | OC(C1CC1)C1CCO1 | true | CC(C1CCC1)C1CC1 | C1CC(CC2CC2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
80,590 | 3.79145 | 1.10334 | 1.00103 | 2.8201 | 72.09 | -0.2349 | 0.0308 | 0.2658 | 1,227.1114 | 0.147146 | -439.078176 | -439.06945 | -439.068506 | -439.111839 | 32.647 | CC1C2OC(C12)C(N)=O | CC1C2OC(C(N)=O)C12 | false | CC(C)C1CC2C(C)C12 | C1OC2CC12 | 127.143 | 30.5094 | -0.495 | 2 | 1 |
34,920 | 2.82384 | 1.65797 | 1.33134 | 2.8993 | 74.33 | -0.2483 | 0.0314 | 0.2798 | 979.101 | 0.13841 | -380.840189 | -380.833112 | -380.832168 | -380.871721 | 28.164 | N#CC1C2CC2N2CC12 | N#CC1C2CC2N2CC12 | true | CCC1C2CC2C2CC12 | C1C2CC2N2CC12 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
4,609 | 5.75098 | 1.62237 | 1.26843 | 5.3368 | 66.31 | -0.2094 | -0.0649 | 0.1444 | 889.6185 | 0.097233 | -394.794273 | -394.787421 | -394.786476 | -394.825588 | 25.446 | NC1=COC(=N)N=C1 | N=c1ncc(N)co1 | false | CC1CCC(C)CC1 | N=c1nccco1 | 111.104 | 26.7701 | -0.26373 | 4 | 2 |
87,588 | 2.61976 | 1.46686 | 1.27752 | 2.5417 | 68.35 | -0.2487 | 0.0723 | 0.321 | 1,043.3495 | 0.134548 | -458.889002 | -458.880853 | -458.879909 | -458.921628 | 31.438 | OC1CC11C2OC2C1O | OC1CC12C(O)C1OC12 | false | CC1CC12C(C)C1CC12 | C1CC12CC1OC12 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
105,189 | 2.14334 | 1.51375 | 1.02099 | 6.0113 | 68.66 | -0.2485 | 0.007 | 0.2555 | 1,193.6 | 0.146863 | -476.237629 | -476.228404 | -476.22746 | -476.271806 | 33.764 | CC1OC1(C[NH3+])C([O-])=O | CC1OC1(C[NH3+])C(=O)[O-] | false | CCC1(C(C)C)CC1C | C1CO1 | 131.131 | 26.0401 | -2.8643 | 3 | 1 |
113,145 | 2.12843 | 0.99012 | 0.74737 | 2.445 | 82.22 | -0.2299 | 0.04 | 0.27 | 1,564.8051 | 0.155672 | -422.976271 | -422.96549 | -422.964546 | -423.013961 | 37.629 | CC#CC1(O)CC1CO | CC#CC1(O)CC1CO | true | CCCC1(C)CC1CC | C1CC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
79,798 | 2.52947 | 1.71338 | 1.34241 | 0.8126 | 89.68 | -0.2041 | -0.025 | 0.1791 | 1,073.1854 | 0.182161 | -349.866492 | -349.858248 | -349.857304 | -349.898604 | 33.212 | CC1C2C3CC=C1C23C | CC1C2=CCC3C1C23C | false | CC1C2CCC3C1C23C | C1=C2CC3C(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
110,856 | 2.23938 | 1.28223 | 1.09067 | 1.4589 | 71.61 | -0.2325 | 0.0693 | 0.3018 | 1,211.0603 | 0.15711 | -460.104344 | -460.094923 | -460.093979 | -460.138338 | 35.127 | CC1OC2C(CO)C12O | CC1OC2C(CO)C12O | true | CCC1C2CC(C)C12C | C1OC2CC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
27,489 | 2.12851 | 1.97025 | 1.02968 | 2.6523 | 64.83 | -0.2918 | -0.0632 | 0.2286 | 1,069.2744 | 0.0886 | -489.952907 | -489.945194 | -489.944249 | -489.9859 | 27.38 | CC1=NC(=N)OC(=O)O1 | Cc1nc(=N)oc(=O)o1 | false | CC1CC(C)CC(C)C1 | N=c1ncoc(=O)o1 | 128.087 | 25.6307 | -0.58431 | 5 | 1 |
112,313 | 2.92065 | 1.416 | 1.06592 | 3.7875 | 68.89 | -0.2658 | 0.0083 | 0.2741 | 1,128.2483 | 0.136307 | -458.990391 | -458.982386 | -458.981442 | -459.023344 | 29.627 | COC1OC(=O)C2CC12 | COC1OC(=O)C2CC12 | true | CCC1CC(C)C2CC12 | O=C1OCC2CC12 | 128.127 | 28.486 | 0.1518 | 3 | 0 |
34,255 | 4.18337 | 1.33671 | 1.22081 | 1.9914 | 79.48 | -0.2225 | 0.0205 | 0.243 | 1,046.5461 | 0.136493 | -384.625425 | -384.618222 | -384.617278 | -384.656817 | 29.185 | C#CC12OC3CCC1C23 | C#CC12OC3CCC1C32 | false | CCC12CC3CCC1C32 | C1CC2C3OC1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
116,276 | 1.90768 | 1.45933 | 0.93206 | 2.3839 | 78.71 | -0.2444 | -0.0236 | 0.2208 | 1,312.4736 | 0.181914 | -424.241184 | -424.231618 | -424.230673 | -424.276628 | 34.171 | CCC1COCC1C=O | CCC1COCC1C=O | true | CCC1CCCC1CC | C1CCOC1 | 128.171 | 34.154 | 0.8579 | 2 | 0 |
110,282 | 2.37647 | 1.44741 | 1.23462 | 3.3045 | 77.27 | -0.2348 | 0.0021 | 0.2369 | 1,128.6524 | 0.158244 | -419.149598 | -419.140485 | -419.139541 | -419.183704 | 33.259 | COC1C2C(C)N2C1=N | COC1C(=N)N2C(C)C12 | false | CCC1C(C)C2C(C)C12 | N=C1CC2CN12 | 126.159 | 33.6127 | 0.06497 | 2 | 1 |
128,367 | 6.62028 | 0.89148 | 0.79413 | 3.5151 | 71.36 | -0.222 | 0.0314 | 0.2535 | 1,427.8475 | 0.123087 | -471.186202 | -471.176874 | -471.175929 | -471.221851 | 31.633 | CNC1=NOC(O1)=NC | CN=c1onc(NC)o1 | false | CCC1CCC(CC)C1 | N=c1ocno1 | 129.119 | 29.8027 | -0.1602 | 5 | 1 |
4,349 | 3.69162 | 1.96989 | 1.29587 | 1.965 | 72.54 | -0.2188 | -0.0322 | 0.1866 | 911.6772 | 0.120805 | -358.908156 | -358.900909 | -358.899965 | -358.939632 | 27.229 | CC1=CN=CC(N)=N1 | Cc1cncc(N)n1 | false | CC1CCCC(C)C1 | c1cnccn1 | 109.132 | 31.1814 | 0.36722 | 3 | 1 |
35,231 | 3.39231 | 1.11679 | 0.96191 | 1.8909 | 85.83 | -0.2386 | 0.0367 | 0.2753 | 1,281.9941 | 0.171609 | -365.970115 | -365.961552 | -365.960608 | -366.003737 | 33.317 | C#CC1NC11CCCC1 | C#CC1NC12CCCC2 | false | CCC1CC12CCCC2 | C1CCC2(C1)CN2 | 121.183 | 36.9557 | 0.9042 | 1 | 1 |
80,526 | 2.13373 | 1.47668 | 1.21662 | 3.0464 | 80.89 | -0.2387 | -0.0308 | 0.2079 | 1,154.8177 | 0.169606 | -403.118277 | -403.109031 | -403.108087 | -403.152047 | 34.396 | CC1N2CC(C)C12C=O | CC1CN2C(C)C12C=O | false | CCC12C(C)CC1C2C | C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
67,610 | 2.62271 | 2.18193 | 1.66133 | 1.3703 | 77.11 | -0.2427 | 0.0827 | 0.3254 | 884.3721 | 0.162725 | -385.873099 | -385.866736 | -385.865792 | -385.903268 | 28.02 | OC12C3CC4C(CC14)C23 | OC12C3CC4C3CC1C42 | false | CC12C3CC4C3CC1C42 | C1C2C3CC4C2C4C13 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
67,570 | 2.92875 | 2.00729 | 1.48058 | 1.9116 | 69.84 | -0.2396 | 0.0628 | 0.3024 | 896.3121 | 0.1362 | -421.733865 | -421.727237 | -421.726293 | -421.764433 | 27.689 | CC12C3OC3C3C1OC23 | CC12C3OC3C3C1OC32 | false | CC12C3CC3C3C1CC32 | O1C2C1C1C3OC1C23 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
918 | 5.96876 | 2.87856 | 1.94199 | 1.2327 | 56.03 | -0.2407 | -0.0592 | 0.1815 | 601.5686 | 0.080879 | -339.465889 | -339.460617 | -339.459673 | -339.49494 | 19.562 | N=C1OC=NC=C1 | N=c1ccnco1 | false | CC1CCCCC1 | N=c1ccnco1 | 96.089 | 22.3577 | 0.15407 | 3 | 1 |
11,221 | 4.6466 | 1.28549 | 1.07979 | 1.1395 | 80.82 | -0.2342 | 0.0244 | 0.2587 | 1,122.0501 | 0.15322 | -310.657323 | -310.649124 | -310.64818 | -310.689791 | 30.926 | CC1=CC(CC1)C#C | C#CC1C=C(C)CC1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 106.168 | 35.314 | 1.9759 | 0 | 0 |
109,902 | 2.50514 | 1.45638 | 1.15422 | 1.9676 | 73.79 | -0.2141 | 0.0504 | 0.2644 | 1,128.1185 | 0.171354 | -440.21948 | -440.210609 | -440.209664 | -440.253519 | 33.389 | OCC1C(O)C2CCN12 | OCC1C(O)C2CCN12 | true | CCC1C(C)C2CCC12 | C1CN2CCC12 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
85,889 | 1.84745 | 1.49077 | 1.03424 | 2.9885 | 86.39 | -0.2404 | -0.0203 | 0.2201 | 1,297.1398 | 0.203308 | -388.30102 | -388.290779 | -388.289835 | -388.335998 | 38.481 | CC1CC(C)(C)C1C=O | CC1CC(C)(C)C1C=O | true | CCC1C(C)CC1(C)C | C1CCC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
60,185 | 2.92871 | 0.92931 | 0.77901 | 3.2132 | 84.38 | -0.2553 | 0.0131 | 0.2685 | 1,520.9855 | 0.181189 | -383.259999 | -383.249999 | -383.249055 | -383.2955 | 36.381 | CC(C)CN1CC1C#N | CC(C)CN1CC1C#N | true | CCC1CC1CC(C)C | C1CN1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
2,869 | 7.96343 | 1.81594 | 1.50665 | 1.2613 | 65.38 | -0.231 | -0.0258 | 0.2052 | 771.0564 | 0.101347 | -307.287454 | -307.280885 | -307.279941 | -307.318107 | 23.545 | C#CC1=CCOC1 | C#CC1=CCOC1 | true | CCC1CCCC1 | C1=CCOC1 | 94.113 | 27.735 | 0.5762 | 1 | 0 |
123,377 | 3.55168 | 1.02022 | 0.96189 | 1.5372 | 75.96 | -0.1992 | 0.0297 | 0.2289 | 1,258.2268 | 0.125611 | -396.90249 | -396.894099 | -396.893155 | -396.936676 | 31.012 | C#CCNC1=NNC=C1 | C#CCNc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 121.143 | 35.9104 | 0.4548 | 2 | 2 |
110,260 | 2.75133 | 1.19321 | 0.96915 | 1.9184 | 84.52 | -0.2123 | 0.0698 | 0.2822 | 1,332.5832 | 0.192752 | -404.261619 | -404.251919 | -404.250975 | -404.296124 | 36.551 | CCC1C2C(O)C1N2C | CCC1C2C(O)C1N2C | true | CCC1C2C(C)C1C2C | C1C2CC1N2 | 127.187 | 35.1268 | 0.0697 | 2 | 1 |
49,698 | 2.57249 | 1.22544 | 0.98751 | 3.054 | 76.24 | -0.2539 | -0.0481 | 0.2059 | 1,211.4046 | 0.134698 | -421.816768 | -421.808425 | -421.807481 | -421.850205 | 30.536 | O=CC1C2CCC12C=O | O=CC1C2CCC12C=O | true | CCC1C2CCC12CC | C1CC2CC12 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
19,835 | 3.40383 | 2.73034 | 1.8471 | 2.4771 | 64.85 | -0.2396 | -0.0144 | 0.2252 | 721.251 | 0.121979 | -362.626861 | -362.621102 | -362.620157 | -362.65644 | 23.537 | N1C2C=CC3OC3C12 | C1=CC2OC2C2NC12 | false | C1CC2CC2C2CC12 | C1=CC2OC2C2NC12 | 109.128 | 28.5127 | -0.336 | 2 | 1 |
68,795 | 2.83031 | 1.26576 | 1.06793 | 4.467 | 84.17 | -0.2617 | 0.0323 | 0.2939 | 1,210.7824 | 0.170232 | -366.016604 | -366.007409 | -366.006465 | -366.050187 | 34.683 | CC12CC1(C)C(C2)C#N | CC12CC(C#N)C1(C)C2 | false | CCC1CC2(C)CC12C | C1CC2CC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
3,455 | 4.81015 | 2.96431 | 2.82556 | 3.0142 | 55.09 | -0.2432 | -0.0084 | 0.2349 | 543.4531 | 0.091811 | -323.340989 | -323.335884 | -323.33494 | -323.369664 | 20.004 | O=C1C2NC1C=C2 | O=C1C2C=CC1N2 | false | CC1C2CCC1C2 | O=C1C2C=CC1N2 | 95.101 | 24.8587 | -0.5343 | 2 | 1 |
119,007 | 3.13555 | 0.9964 | 0.93848 | 2.0741 | 82.66 | -0.2402 | 0.0779 | 0.3181 | 1,414.8476 | 0.20468 | -425.428545 | -425.418523 | -425.417579 | -425.464112 | 36.685 | COCC1(C)CCCO1 | COCC1(C)CCCO1 | true | CCCC1(C)CCCC1 | C1CCOC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
129,139 | 4.18489 | 1.51174 | 1.15474 | 5.4 | 73.68 | -0.2468 | -0.0684 | 0.1784 | 996.2253 | 0.103027 | -428.998943 | -428.992256 | -428.991312 | -429.030138 | 25.602 | N=C1N=NN2CCC2=N1 | N=c1nnn2c(n1)CC2 | false | CC1CCC2CCC2C1 | N=c1nnn2c(n1)CC2 | 123.119 | 27.3757 | -1.29133 | 5 | 1 |
44,698 | 3.12794 | 1.38275 | 1.20125 | 3.2809 | 69.31 | -0.2525 | -0.0311 | 0.2214 | 1,045.2673 | 0.125281 | -437.918831 | -437.91155 | -437.910605 | -437.951167 | 27.905 | N=C1OC2CC(=O)CC12 | N=C1OC2CC(=O)CC12 | true | CC1CC2CC(C)C2C1 | N=C1OC2CC(=O)CC12 | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
85,335 | 1.78763 | 1.68284 | 0.89744 | 5.6117 | 85.63 | -0.2138 | -0.0167 | 0.1972 | 1,301.1346 | 0.171952 | -403.20746 | -403.198558 | -403.197614 | -403.240686 | 34.639 | CC1CC(=O)C=C(N)C1 | CC1CC(=O)C=C(N)C1 | true | CC1CC(C)CC(C)C1 | O=C1C=CCCC1 | 125.171 | 35.6754 | 0.828 | 2 | 1 |
128,166 | 2.31682 | 1.41877 | 0.92831 | 2.1763 | 76.22 | -0.1905 | 0.032 | 0.2225 | 1,271.4714 | 0.148708 | -435.256614 | -435.24727 | -435.246326 | -435.292003 | 32.828 | CNC1=C(OC)C=NN1 | CNc1[nH]ncc1OC | false | CCC1CCCC1CC | c1cn[nH]c1 | 127.147 | 34.6864 | 0.46 | 3 | 2 |
111,842 | 2.15111 | 1.37588 | 1.09149 | 1.8972 | 85.01 | -0.249 | 0.0674 | 0.3165 | 1,256.5568 | 0.20692 | -388.291197 | -388.281767 | -388.280823 | -388.325357 | 36.039 | CC12CCCC1C2CO | CC12CCCC1C2CO | true | CCC1C2CCCC12C | C1CC2CC2C1 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
79,185 | 2.56671 | 1.90682 | 1.49744 | 2.3486 | 72.6 | -0.2341 | 0.0625 | 0.2966 | 948.2195 | 0.160713 | -422.989582 | -422.982149 | -422.981205 | -423.021204 | 30.333 | CC1C2C3OC(C23)C1O | CC1C(O)C2OC3C1C23 | false | CC1C(C)C2C3CC1C32 | C1CC2C3OC1C23 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
34,353 | 2.9911 | 1.61738 | 1.31044 | 3.6722 | 69.18 | -0.2561 | 0.004 | 0.2601 | 958.6863 | 0.113865 | -416.732477 | -416.725597 | -416.724653 | -416.763748 | 26.95 | N#CC12COC1C1NC21 | N#CC12COC1C1NC12 | false | CCC12CCC1C1CC12 | C1OC2C1C1NC12 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
113,908 | 4.09326 | 0.71544 | 0.65179 | 2.6997 | 76.39 | -0.237 | 0.0364 | 0.2734 | 1,697.888 | 0.169596 | -440.298121 | -440.287719 | -440.286775 | -440.334902 | 36.856 | NC(=O)CC1CC1CO | NC(=O)CC1CC1CO | true | CCC1CC1CC(C)C | C1CC1 | 129.159 | 32.4942 | -0.5098 | 2 | 2 |
62,440 | 4.05431 | 1.27362 | 1.25038 | 1.7497 | 73.02 | -0.2126 | 0.0101 | 0.2227 | 1,020.2757 | 0.111993 | -416.755384 | -416.747292 | -416.746348 | -416.78779 | 30.769 | OC1(C#C)C2NC=NC12 | C#CC1(O)C2N=CNC21 | false | CCC1(C)C2CCCC21 | C1=NC2CC2N1 | 122.127 | 32.9865 | -1.267 | 3 | 2 |
123,720 | 3.68989 | 1.63528 | 1.14903 | 5.058 | 75.17 | -0.2448 | 0.0017 | 0.2465 | 1,006.2528 | 0.128354 | -396.948074 | -396.94141 | -396.940466 | -396.979444 | 25.787 | C1C=CCC2=CN=NN12 | C1=CCn2nncc2C1 | false | C1CCC2CCCC2C1 | C1=CCn2nncc2C1 | 121.143 | 32.866 | 0.3904 | 3 | 0 |
110,807 | 2.39377 | 1.38125 | 1.05747 | 4.2332 | 75.92 | -0.2608 | -0.003 | 0.2578 | 1,188.8789 | 0.147212 | -401.913839 | -401.905276 | -401.904332 | -401.947505 | 31.601 | CCC1C2OC(C#N)C12 | CCC1C2OC(C#N)C12 | true | CCC1CC2C(CC)C12 | C1OC2CC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
24,145 | 4.7758 | 0.9206 | 0.83209 | 3.4499 | 81.63 | -0.2163 | 0.0361 | 0.2524 | 1,405.0063 | 0.161689 | -382.097935 | -382.089767 | -382.088823 | -382.131859 | 30.839 | C(C1CC1)C1=CNC=N1 | c1nc(CC2CC2)c[nH]1 | false | C1CCC(CC2CC2)C1 | c1nc(CC2CC2)c[nH]1 | 122.171 | 35.0157 | 1.3622 | 1 | 1 |
112,590 | 3.49001 | 0.91814 | 0.85515 | 1.6324 | 83.11 | -0.2137 | 0.0318 | 0.2456 | 1,446.3173 | 0.167928 | -403.083431 | -403.073528 | -403.072584 | -403.118189 | 36.872 | CCN1CC(O)(C1)C#C | C#CC1(O)CN(CC)C1 | false | CCC1CC(C)(CC)C1 | C1CNC1 | 125.171 | 35.8968 | -0.3138 | 2 | 1 |
52,940 | 4.79212 | 0.94394 | 0.89401 | 1.7829 | 82.91 | -0.2348 | -0.001 | 0.2337 | 1,356.4053 | 0.134945 | -384.615198 | -384.606949 | -384.606004 | -384.649995 | 30.778 | CC#CC12CC(O1)C=C2 | CC#CC12C=CC(C1)O2 | false | CCCC12CCC(C1)C2 | C1=CC2CC1O2 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
58,118 | 2.92076 | 1.01101 | 0.91331 | 4.8902 | 82.43 | -0.2814 | 0.0284 | 0.3098 | 1,388.3715 | 0.191054 | -404.375075 | -404.364149 | -404.363205 | -404.410543 | 40.492 | CC(C)C(C)(O)CC#N | CC(C)C(C)(O)CC#N | true | CCCC(C)(C)C(C)C | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
30,678 | 3.72186 | 0.94765 | 0.81912 | 2.518 | 81.41 | -0.2015 | 0.0491 | 0.2506 | 1,421.6818 | 0.171574 | -403.181798 | -403.172439 | -403.171494 | -403.216547 | 34.855 | CC(CO)C1=CNC=C1 | CC(CO)c1cc[nH]c1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 125.171 | 36.2935 | 1.1105 | 1 | 2 |
855 | 7.3681 | 2.20598 | 1.7008 | 2.3447 | 48.16 | -0.195 | 0.0349 | 0.2299 | 668.3308 | 0.079813 | -376.600944 | -376.594888 | -376.593944 | -376.63045 | 22.672 | NC1=COC(O)=N1 | Nc1coc(O)n1 | false | CC1CCC(C)C1 | c1cocn1 | 100.077 | 22.5802 | -0.0376 | 4 | 2 |
48,252 | 2.46822 | 1.06821 | 0.80653 | 5.3657 | 77.27 | -0.26 | -0.0376 | 0.2224 | 1,404.1147 | 0.145819 | -401.956685 | -401.947185 | -401.946241 | -401.992422 | 33.203 | O=CC(CC#N)C1CC1 | N#CCC(C=O)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
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