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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
81,216 | 2.9305 | 1.60433 | 1.45092 | 1.5124 | 80.37 | -0.2417 | 0.0142 | 0.256 | 985.5937 | 0.16113 | -385.819015 | -385.811937 | -385.810993 | -385.849982 | 29.813 | OC1C2CC11CC=CC21 | OC1C2CC13CC=CC23 | false | CC1C2CC13CCCC23 | C1=CC2C3CC2(C1)C3 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
92,476 | 2.55233 | 1.58903 | 1.58033 | 2.2833 | 76.34 | -0.2455 | 0.0733 | 0.3188 | 1,011.6917 | 0.185769 | -424.244137 | -424.236434 | -424.23549 | -424.276396 | 30.803 | CC1CC2OCC1CO2 | CC1CC2OCC1CO2 | true | CC1CC2CCC1CC2 | C1CC2OCC1CO2 | 128.171 | 32.963 | 1.0153 | 2 | 0 |
18,263 | 4.29988 | 1.59171 | 1.32385 | 2.0158 | 67.67 | -0.2533 | 0.0892 | 0.3425 | 970.1921 | 0.154055 | -384.928158 | -384.920635 | -384.919691 | -384.960088 | 28.204 | CCC1OCC2OC12 | CCC1OCC2OC12 | true | CCC1CCC2CC12 | C1OCC2OC12 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
127,528 | 4.01976 | 1.17586 | 0.91502 | 1.4061 | 79.48 | -0.2136 | -0.0439 | 0.1697 | 1,205.3732 | 0.099877 | -432.841354 | -432.832867 | -432.831923 | -432.875334 | 30.096 | CN1N=C(OC1=N)C#C | C#Cc1nn(C)c(=N)o1 | false | CCC1CC(C)C(C)C1 | N=c1[nH]nco1 | 123.115 | 29.2637 | -0.52613 | 4 | 1 |
85,924 | 2.57379 | 1.26124 | 1.06858 | 3.8018 | 82.75 | -0.2346 | 0.037 | 0.2716 | 1,265.379 | 0.19385 | -404.418676 | -404.409025 | -404.40808 | -404.452642 | 37.14 | CC1CC(C)(C)NC1=O | CC1CC(C)(C)NC1=O | true | CC1CC(C)(C)CC1C | O=C1CCCN1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
61,201 | 3.39973 | 0.78665 | 0.75369 | 3.1423 | 78.44 | -0.2443 | -0.0238 | 0.2205 | 1,557.1684 | 0.154439 | -422.996873 | -422.985991 | -422.985047 | -423.033931 | 37.987 | CC(C=O)C(O)CC#C | C#CCC(O)C(C)C=O | false | CCCC(C)C(C)CC | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
48,721 | 3.90665 | 1.34951 | 1.16027 | 2.385 | 65.23 | -0.2616 | -0.0443 | 0.2173 | 1,021.2387 | 0.111797 | -457.733036 | -457.725976 | -457.725032 | -457.764632 | 27.116 | O=CC12CC3OC3C1O2 | O=CC12CC3OC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2OC2C2OC12 | 126.111 | 26.946 | -0.506 | 3 | 0 |
53,977 | 2.62314 | 1.11819 | 0.95209 | 1.7481 | 72.92 | -0.2576 | -0.0291 | 0.2285 | 1,294.4211 | 0.154175 | -460.211158 | -460.200564 | -460.19962 | -460.247481 | 37.289 | CC(=O)C(C)(C)OC=O | CC(=O)C(C)(C)OC=O | true | CCCC(C)(C)C(C)C | 130.143 | 31.909 | 0.527 | 3 | 0 | |
48,752 | 3.15338 | 1.43783 | 1.16847 | 1.762 | 71.17 | -0.2445 | -0.0313 | 0.2132 | 1,038.7675 | 0.125241 | -437.892783 | -437.885186 | -437.884241 | -437.925282 | 28.232 | O=CC12CC1N=COC2 | O=CC12COC=NC1C2 | false | CCC12CCCCC1C2 | C1=NC2CC2CO1 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
67,325 | 3.31013 | 1.43949 | 1.21585 | 4.0845 | 66.02 | -0.2534 | 0.0186 | 0.2719 | 989.8892 | 0.100034 | -436.594792 | -436.587577 | -436.586633 | -436.626502 | 27.616 | OC12C3OC1C3C2C#N | N#CC1C2C3OC2C13O | false | CCC1C2C3CC2C13C | C1C2C3OC2C13 | 123.111 | 26.2038 | -0.73192 | 3 | 1 |
83,772 | 2.77771 | 1.86342 | 1.66209 | 0.404 | 76.98 | -0.2158 | 0.078 | 0.2938 | 929.6402 | 0.174037 | -403.096612 | -403.089671 | -403.088727 | -403.127448 | 29.158 | CC1C2COC3CN2C13 | CC1C2COC3CN2C31 | false | CC1C2CCC3CC2C31 | C1OC2CN3C1CC23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
43,936 | 3.67591 | 1.54263 | 1.34774 | 4.7184 | 68.26 | -0.2408 | -0.0026 | 0.2382 | 946.3098 | 0.126866 | -437.833754 | -437.827441 | -437.826497 | -437.864319 | 26.239 | O=C1OC23CC(C2)NC13 | O=C1OC23CC(C2)NC13 | true | CC1CC23CC(CC12)C3 | O=C1OC23CC(C2)NC13 | 125.127 | 28.7687 | -0.5838 | 3 | 1 |
105,375 | 3.00174 | 0.98909 | 0.82981 | 2.5011 | 82.4 | -0.2331 | 0.0658 | 0.2988 | 1,456.1182 | 0.194071 | -404.302587 | -404.292838 | -404.291894 | -404.33775 | 36.294 | OCC1(CC2CC2)CN1 | OCC1(CC2CC2)CN1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CN1 | 127.187 | 35.1605 | 0.1208 | 2 | 2 |
61,820 | 2.84062 | 0.86766 | 0.72681 | 2.9266 | 87.04 | -0.2458 | -0.0186 | 0.2272 | 1,617.8948 | 0.203041 | -388.295479 | -388.284847 | -388.283903 | -388.332022 | 38.394 | CC(CC=O)C1CC1C | CC(CC=O)C1CC1C | true | CCCC(C)C1CC1C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
72,083 | 2.95471 | 1.77851 | 1.61427 | 1.4341 | 78.6 | -0.2215 | 0.0154 | 0.2368 | 934.3249 | 0.161893 | -385.899402 | -385.892508 | -385.891563 | -385.9301 | 29.228 | CC12CC3OC1C2C=C3 | CC12CC3C=CC1C2O3 | false | CC12CC3CCC1C2C3 | C1=CC2C3CC1OC23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
64,165 | 2.16935 | 1.50775 | 1.33602 | 4.2513 | 78.69 | -0.2738 | 0.0123 | 0.2862 | 1,108.9408 | 0.168416 | -403.154709 | -403.144893 | -403.143949 | -403.188916 | 36.532 | CC1(C)COC1(C)C#N | CC1(C)COC1(C)C#N | true | CCC1(C)CCC1(C)C | C1COC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
87,289 | 2.61175 | 1.33261 | 1.12488 | 0.6066 | 76.79 | -0.2396 | -0.0448 | 0.1947 | 1,160.0341 | 0.158269 | -419.153472 | -419.14441 | -419.143466 | -419.18724 | 33.357 | CN1CC1(C=O)C1CN1 | CN1CC1(C=O)C1CN1 | true | CCC1(C2CC2)CC1C | C1NC1C1CN1 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
44,109 | 3.27744 | 1.79661 | 1.58298 | 3.9498 | 70.64 | -0.2291 | -0.0401 | 0.1889 | 861.5685 | 0.115055 | -416.758196 | -416.751943 | -416.750999 | -416.788693 | 25.543 | O=C1NC2=CCC3C2N13 | O=C1NC2=CCC3C2N13 | true | CC1CC2CCC3C1C23 | O=C1NC2=CCC3C2N13 | 122.127 | 30.6467 | 0.05 | 1 | 1 |
2,568 | 3.14427 | 3.08322 | 1.73577 | 2.3741 | 54.02 | -0.2663 | -0.0466 | 0.2198 | 687.5349 | 0.075249 | -343.19506 | -343.188261 | -343.187316 | -343.225835 | 23.934 | O=CC1(CO1)C#C | C#CC1(C=O)CO1 | false | CCC1(CC)CC1 | C1CO1 | 96.085 | 23.58 | -0.4125 | 2 | 0 |
58,723 | 3.44355 | 1.32874 | 1.22334 | 2.1024 | 80.74 | -0.2089 | 0.0694 | 0.2783 | 1,116.2273 | 0.169889 | -365.893327 | -365.885068 | -365.884123 | -365.926186 | 32.214 | CC(C)C12C3C4C1N4C23 | CC(C)C12C3C4C1N4C32 | false | CC(C)C12C3C4C3C1C42 | C12C3C1N1C2C31 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
115,462 | 3.48173 | 1.00551 | 0.85892 | 2.767 | 65.2 | -0.2507 | -0.0412 | 0.2095 | 1,318.576 | 0.134593 | -496.092544 | -496.083661 | -496.082717 | -496.127408 | 31.184 | OCC1COC(O1)C=O | O=CC1OCC(CO)O1 | false | CCC1CCC(CC)C1 | C1COCO1 | 132.115 | 27.7628 | -1.0809 | 4 | 1 |
124,793 | 3.98327 | 1.04544 | 0.86794 | 4.593 | 74.38 | -0.2497 | 0.006 | 0.2558 | 1,343.7403 | 0.147622 | -435.306299 | -435.296797 | -435.295853 | -435.341794 | 33.426 | CC(O)C1=NNC(C)=N1 | Cc1nc(C(C)O)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 127.147 | 31.7535 | 0.16642 | 3 | 2 |
127,947 | 2.61972 | 1.61241 | 1.0044 | 3.7066 | 79.71 | -0.2105 | -0.0222 | 0.1883 | 1,133.5042 | 0.126218 | -430.242219 | -430.233971 | -430.233027 | -430.275222 | 30.607 | CN=C1NN=CNC1=N | CN=c1[nH]nc[nH]c1=N | false | CCC1CCCCC1C | N=c1[nH]cn[nH]c1=N | 125.135 | 30.2801 | -1.25223 | 3 | 3 |
116,037 | 2.50603 | 1.37188 | 1.0071 | 1.7841 | 80.13 | -0.242 | 0.0095 | 0.2515 | 1,250.1523 | 0.182694 | -424.234618 | -424.225493 | -424.224549 | -424.26839 | 34.723 | CCC1OCC=CC1O | CCC1OCC=CC1O | true | CCC1CCCCC1C | C1=CCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
131,466 | 3.33294 | 1.57727 | 1.11965 | 2.893 | 73.46 | -0.2136 | -0.0328 | 0.1808 | 1,018.2219 | 0.116078 | -416.817069 | -416.810173 | -416.809229 | -416.848308 | 27.084 | OC1C=CC2=C1C=NN2 | OC1C=Cc2[nH]ncc21 | false | CC1CCC2CCCC12 | C1=Cc2[nH]ncc2C1 | 122.127 | 32.5815 | 0.4699 | 2 | 2 |
129,922 | 2.44496 | 1.82788 | 1.04892 | 3.4205 | 81.27 | -0.1701 | -0.0134 | 0.1566 | 1,078.1469 | 0.127777 | -430.259593 | -430.251542 | -430.250598 | -430.29157 | 32.06 | NC1=CNN=C(N)C1=N | N=c1c(N)c[nH]nc1N | false | CC1CCCC(C)C1C | N=c1cc[nH]nc1 | 125.135 | 33.2672 | -0.94643 | 4 | 4 |
117,771 | 2.48225 | 0.96159 | 0.83989 | 4.2199 | 86.38 | -0.2582 | 0.0326 | 0.2909 | 1,545.3167 | 0.20409 | -384.492025 | -384.480749 | -384.479804 | -384.528335 | 40.787 | CCCC(N)(CC)C#N | CCCC(N)(C#N)CC | false | CCCC(C)(CC)CC | 126.203 | 37.7304 | 1.41758 | 2 | 1 | |
83,997 | 2.15376 | 1.66766 | 1.40708 | 1.887 | 77.72 | -0.2296 | 0.0812 | 0.3108 | 1,071.4276 | 0.183577 | -424.215983 | -424.207488 | -424.206543 | -424.248435 | 33.833 | CC12CCCOC1C2O | CC12CCCOC1C2O | true | CC1C2CCCCC12C | C1COC2CC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
16,299 | 3.4139 | 1.81615 | 1.46776 | 3.5115 | 63.2 | -0.2683 | -0.0083 | 0.26 | 856.7626 | 0.107637 | -378.680276 | -378.673185 | -378.672241 | -378.711564 | 26.406 | OC1CN2CC12C#N | N#CC12CN1CC2O | false | CCC12CC1CC2C | C1CN2CC12 | 110.116 | 25.9238 | -1.06112 | 3 | 1 |
32,305 | 2.68849 | 1.57882 | 1.00103 | 1.7029 | 78.03 | -0.2021 | -0.0223 | 0.1798 | 1,134.2065 | 0.12671 | -434.091526 | -434.083743 | -434.082799 | -434.123891 | 29.432 | COC1=CN=CNC1=N | COc1cnc[nH]c1=N | false | CCC1CCCCC1C | N=c1ccnc[nH]1 | 125.131 | 30.9944 | -0.10223 | 3 | 2 |
118,901 | 3.60969 | 0.90424 | 0.87761 | 1.3414 | 86.65 | -0.2455 | 0.0206 | 0.2661 | 1,480.3566 | 0.205114 | -388.311819 | -388.302122 | -388.301178 | -388.346356 | 37.203 | CCCC1(O)CC=CC1 | CCCC1(O)CC=CC1 | true | CCCC1(C)CCCC1 | C1=CCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
102,103 | 2.25909 | 1.15212 | 0.863 | 2.5915 | 83.43 | -0.2298 | -0.0238 | 0.206 | 1,428.698 | 0.191411 | -404.326198 | -404.315619 | -404.314674 | -404.362748 | 37.476 | CCC(C=O)C1CN1C | CCC(C=O)C1CN1C | true | CCC(CC)C1CC1C | C1CN1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
61,912 | 3.67999 | 0.73729 | 0.64097 | 4.8735 | 74.25 | -0.2533 | 0.0115 | 0.2648 | 1,677.2471 | 0.146211 | -439.086106 | -439.076281 | -439.075337 | -439.121777 | 35.397 | [NH3+]C(CCC#C)C([O-])=O | C#CCCC([NH3+])C(=O)[O-] | false | CCCCC(C)C(C)C | 127.143 | 29.7501 | -2.2398 | 2 | 1 | |
1,386 | 7.48524 | 1.24204 | 1.07239 | 5.6058 | 59.26 | -0.2562 | -0.1058 | 0.1504 | 1,019.8921 | 0.074732 | -343.239068 | -343.231079 | -343.230135 | -343.274271 | 24.832 | CC#CC(=O)C=O | CC#CC(=O)C=O | true | CCCC(C)CC | 96.085 | 24.521 | -0.2223 | 2 | 0 | |
99,577 | 2.23136 | 1.13801 | 0.79601 | 2.8586 | 85.36 | -0.2456 | -0.0202 | 0.2254 | 1,469.7399 | 0.178133 | -387.073082 | -387.06201 | -387.061066 | -387.110027 | 39.13 | CCC(C#C)C(C)C=O | C#CC(CC)C(C)C=O | false | CCC(C)C(CC)CC | 124.183 | 37.842 | 1.4808 | 1 | 0 | |
88,880 | 3.45707 | 1.17352 | 1.02076 | 2.1636 | 70.75 | -0.2313 | 0.0805 | 0.3118 | 1,194.7496 | 0.160099 | -460.135942 | -460.127628 | -460.126684 | -460.169572 | 31.236 | OC1CC1C1COCO1 | OC1CC1C1COCO1 | true | CC1CC1C1CCCC1 | C1OCC(C2CC2)O1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
18,752 | 2.68996 | 2.09945 | 1.4694 | 0.1882 | 81.14 | -0.2589 | 0.0724 | 0.3313 | 972.7846 | 0.201137 | -313.046821 | -313.038623 | -313.037679 | -313.079465 | 32.076 | CC1CC2CC(C)C12 | CC1CC2CC(C)C12 | true | CC1CC2CC(C)C12 | C1CC2CCC12 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
127,219 | 3.2161 | 1.25157 | 0.9069 | 1.7288 | 84.22 | -0.1969 | 0.0082 | 0.2051 | 1,244.2098 | 0.124536 | -396.925031 | -396.916093 | -396.915149 | -396.958789 | 32.91 | CN1C=C(C#C)C(N)=N1 | C#Cc1cn(C)nc1N | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 121.143 | 35.5554 | -0.0164 | 3 | 1 |
77,100 | 2.83081 | 1.30682 | 1.17182 | 3.2351 | 80.1 | -0.2219 | 0.0194 | 0.2413 | 1,138.9261 | 0.158731 | -382.041806 | -382.032965 | -382.032021 | -382.075355 | 33.213 | CN1C(CC11CC1)C#N | CN1C(C#N)CC12CC2 | false | CCC1CC2(CC2)C1C | C1CC2(CC2)N1 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
89,003 | 3.48736 | 0.99154 | 0.85161 | 2.7987 | 83.13 | -0.2157 | 0.0825 | 0.2982 | 1,427.3852 | 0.194021 | -404.293831 | -404.28452 | -404.283576 | -404.328653 | 34.371 | CN1CC1CC1CCO1 | CN1CC1CC1CCO1 | true | CC1CC1CC1CCC1 | C1CC(CC2CN2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
85,449 | 2.58889 | 1.46371 | 1.11313 | 4.4206 | 75.12 | -0.26 | 0.0175 | 0.2775 | 1,138.189 | 0.159367 | -423.068628 | -423.060332 | -423.059388 | -423.101562 | 31.998 | CC1OC(=O)CC11CC1 | CC1OC(=O)CC12CC2 | false | CC1CC(C)C2(CC2)C1 | O=C1CC2(CC2)CO1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
22,877 | 3.61678 | 1.23448 | 0.92575 | 3.3712 | 76.68 | -0.2136 | -0.0688 | 0.1448 | 1,196.2448 | 0.112411 | -453.944761 | -453.936376 | -453.935432 | -453.977955 | 30.293 | CN1C=CC(=NO)C1=O | CN1C=CC(=NO)C1=O | true | CCC1CCC(C)C1C | N=C1C=CNC1=O | 126.115 | 31.1315 | -0.1977 | 3 | 1 |
92,655 | 2.4209 | 1.63644 | 1.36409 | 2.3562 | 77.36 | -0.2341 | 0.0773 | 0.3114 | 1,061.4687 | 0.184827 | -424.216695 | -424.208682 | -424.207737 | -424.249491 | 31.423 | CC1OC2COCCC12 | CC1OC2COCCC12 | true | CC1CC2CCCCC12 | C1CC2COC2CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
68,608 | 2.32647 | 1.85164 | 1.49588 | 2.4627 | 78.26 | -0.2333 | 0.0666 | 0.2999 | 989.5672 | 0.172779 | -403.108586 | -403.100739 | -403.099795 | -403.140343 | 31.946 | OC12CC(CC1)C21CN1 | OC12CCC(C1)C21CN1 | false | CC12CCC(C1)C21CC1 | C1CC2CC1C21CN1 | 125.171 | 33.0245 | -0.1268 | 2 | 2 |
59,021 | 3.13532 | 0.92398 | 0.85029 | 1.5828 | 88.15 | -0.2309 | 0.0262 | 0.2571 | 1,510.4875 | 0.205117 | -388.312609 | -388.302589 | -388.301645 | -388.347605 | 37.72 | CC(O)C1=CCC(C)C1 | CC1CC=C(C(C)O)C1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
7,163 | 6.56802 | 0.79676 | 0.74741 | 1.6779 | 77.91 | -0.2545 | 0.0493 | 0.3037 | 1,547.3832 | 0.173803 | -348.976649 | -348.966545 | -348.965601 | -349.011845 | 36.116 | CCCC(O)CC#C | C#CCC(O)CCC | false | CCCC(C)CCC | 112.172 | 34.3648 | 1.1707 | 1 | 1 | |
80,005 | 2.84483 | 1.78744 | 1.58522 | 2.3088 | 71.58 | -0.2273 | -0.0129 | 0.2145 | 904.4296 | 0.137117 | -421.718734 | -421.712125 | -421.711181 | -421.74918 | 28.296 | OC1C2C=CC11OCC21 | OC1C2C=CC13OCC23 | false | CC1C2CCC13CCC23 | C1=CC23CC1C2CO3 | 124.139 | 30.8098 | -0.0679 | 2 | 1 |
129,718 | 2.37858 | 1.90383 | 1.05801 | 3.7972 | 72.92 | -0.2001 | -0.045 | 0.155 | 1,037.1385 | 0.100982 | -469.991512 | -469.983417 | -469.982473 | -470.023866 | 30.617 | NC1=C(O)C=NOC1=N | N=c1oncc(O)c1N | false | CC1CCCC(C)C1C | N=c1cccno1 | 127.103 | 28.4349 | -0.55813 | 5 | 3 |
38,719 | 2.70969 | 2.03949 | 1.60381 | 1.9219 | 73.85 | -0.2481 | 0.0799 | 0.3279 | 904.3398 | 0.162415 | -423.009167 | -423.002532 | -423.001587 | -423.039708 | 28.254 | C1C2CC3OC12CCO3 | C1CC23CC2CC(O1)O3 | false | C1CC2CC3CC3(C1)C2 | C1CC23CC2CC(O1)O3 | 126.155 | 30.897 | 0.9118 | 2 | 0 |
127,984 | 6.8332 | 0.93242 | 0.82465 | 1.8476 | 73.28 | -0.2465 | -0.0619 | 0.1846 | 1,318.322 | 0.086907 | -452.685686 | -452.677295 | -452.676351 | -452.720012 | 28.991 | CN=C1ON=C(O1)C#C | C#Cc1noc(=NC)o1 | false | CCC1CCC(CC)C1 | N=c1ocno1 | 124.099 | 28.191 | -0.2206 | 4 | 0 |
56,504 | 2.51264 | 1.23293 | 1.04084 | 3.4554 | 84.85 | -0.2765 | 0.0216 | 0.2981 | 1,240.027 | 0.167516 | -366.005604 | -365.995039 | -365.994094 | -366.040464 | 39.125 | CC(C#N)C(C)(C)C#C | C#CC(C)(C)C(C)C#N | false | CCC(C)C(C)(C)CC | 121.183 | 37.391 | 1.80548 | 1 | 0 | |
76,148 | 2.08071 | 1.45598 | 1.19133 | 4.7404 | 81.04 | -0.2253 | 0.0301 | 0.2553 | 1,167.5993 | 0.169696 | -399.322398 | -399.311862 | -399.310918 | -399.357149 | 38.733 | CC1(C)C(N)C1(N)C#N | CC1(C)C(N)C1(N)C#N | true | CCC1(C)C(C)C1(C)C | C1CC1 | 125.175 | 34.2878 | -0.42542 | 3 | 2 |
43,808 | 2.0813 | 1.75286 | 1.06719 | 2.5732 | 76.75 | -0.2576 | 0.0166 | 0.2742 | 1,119.9793 | 0.122552 | -400.691504 | -400.683251 | -400.682307 | -400.724461 | 31.428 | N=C1OC2(CC2)C1C#C | C#CC1C(=N)OC12CC2 | false | CCC1C(C)CC12CC2 | N=C1CC2(CC2)O1 | 121.139 | 33.0997 | 0.77587 | 2 | 1 |
79,690 | 2.6592 | 1.78146 | 1.37603 | 3.5849 | 75.42 | -0.2295 | -0.0049 | 0.2246 | 981.1198 | 0.148904 | -401.893739 | -401.886368 | -401.885424 | -401.925326 | 29.496 | CC1C2C3CN3C1C2=O | CC1C2C(=O)C1N1CC21 | false | CC1C2C(C)C1C1CC12 | O=C1C2CC1N1CC21 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
132,510 | 3.09719 | 1.29221 | 0.91778 | 1.6615 | 80.77 | -0.2011 | 0.0051 | 0.2062 | 1,225.2745 | 0.13624 | -426.049194 | -426.04077 | -426.039826 | -426.082652 | 32.083 | CC1=CC=C(F)C(N)=C1 | Cc1ccc(F)c(N)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 125.146 | 35.5494 | 1.71632 | 1 | 1 |
223 | 4.7465 | 2.83377 | 2.77452 | 4.8465 | 49.98 | -0.2931 | 0.0216 | 0.3148 | 564.648 | 0.105718 | -286.506282 | -286.499096 | -286.498152 | -286.5365 | 25.46 | CC(C)(O)C#N | CC(C)(O)C#N | true | CCC(C)(C)C | 85.106 | 21.9108 | 0.28088 | 2 | 1 | |
6,113 | 2.82202 | 1.87819 | 1.49787 | 3.3092 | 64.14 | -0.2428 | 0.0066 | 0.2494 | 916.7426 | 0.141002 | -401.031639 | -401.023037 | -401.022093 | -401.064332 | 31.547 | CC1(C)OC(=O)C1N | CC1(C)OC(=O)C1N | true | CC1CC(C)(C)C1C | O=C1CCO1 | 115.132 | 28.1464 | -0.3509 | 3 | 1 |
105,774 | 2.35877 | 1.39278 | 1.12279 | 2.7091 | 71.66 | -0.2751 | 0.0242 | 0.2993 | 1,139.295 | 0.148553 | -439.097839 | -439.089091 | -439.088147 | -439.131688 | 32.03 | OCC1(CCOC1)C#N | N#CC1(CO)CCOC1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 127.143 | 30.5678 | -0.09102 | 3 | 1 |
10,679 | 2.66876 | 2.32345 | 1.37262 | 1.3408 | 59.47 | -0.2658 | -0.0455 | 0.2203 | 860.0802 | 0.107345 | -415.881743 | -415.874201 | -415.873256 | -415.913592 | 27.691 | NC(=O)C1(CN1)C=O | NC(=O)C1(C=O)CN1 | false | CCC1(C(C)C)CC1 | C1CN1 | 114.104 | 25.9921 | -1.9874 | 3 | 2 |
43,011 | 2.31524 | 2.0134 | 1.33734 | 2.4442 | 72.18 | -0.2406 | -0.0165 | 0.2241 | 968.2611 | 0.137312 | -421.809686 | -421.802556 | -421.801612 | -421.841192 | 28.566 | O=C1C2CC2OC2CC12 | O=C1C2CC2OC2CC12 | true | CC1C2CC2CC2CC21 | O=C1C2CC2OC2CC12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
31,765 | 5.34327 | 1.09615 | 0.92928 | 2.6858 | 77.67 | -0.1885 | 0.034 | 0.2226 | 1,246.3624 | 0.137451 | -418.000312 | -417.992281 | -417.991337 | -418.033477 | 29.183 | COC1=CN2CCC2=N1 | COc1cn2c(n1)CC2 | false | CCC1CC2CCC2C1 | c1cn2c(n1)CC2 | 124.143 | 32.483 | 0.4478 | 3 | 0 |
94,026 | 4.36793 | 0.96359 | 0.8356 | 3.568 | 78.1 | -0.2703 | -0.0069 | 0.2634 | 1,338.1681 | 0.148913 | -401.975429 | -401.966997 | -401.966053 | -402.008642 | 31.865 | OC1CCC(C=C1)C#N | N#CC1C=CC(O)CC1 | false | CCC1CCC(C)CC1 | C1=CCCCC1 | 123.155 | 33.4838 | 0.83708 | 2 | 1 |
71,980 | 2.90018 | 1.67893 | 1.23954 | 1.0447 | 80.27 | -0.2336 | 0.0307 | 0.2642 | 1,012.1501 | 0.134894 | -384.604952 | -384.597075 | -384.596131 | -384.63689 | 31.527 | OC12CC3CC1(C#C)C23 | C#CC12CC3CC1(O)C32 | false | CCC12CC3CC1(C)C32 | C1C2CC3C1C23 | 120.151 | 32.4298 | 0.3905 | 1 | 1 |
75,363 | 2.30846 | 1.88481 | 1.38781 | 3.1056 | 68.97 | -0.2314 | 0.0212 | 0.2525 | 972.2082 | 0.13735 | -455.137759 | -455.129901 | -455.128956 | -455.169764 | 30.76 | NC1=NCC2OCC12O | NC1=NCC2OCC12O | true | CC1CCC2CCC12C | C1=NCC2OCC12 | 128.131 | 31.1792 | -1.5129 | 4 | 2 |
39,638 | 4.35476 | 0.98262 | 0.91733 | 2.4918 | 78.94 | -0.2294 | 0.0052 | 0.2345 | 1,322.5041 | 0.16001 | -423.003718 | -422.995384 | -422.99444 | -423.037945 | 29.978 | C1CC(O1)C1=CCOC1 | C1=C(C2CCO2)COC1 | false | C1CCC(C2CCC2)C1 | C1=C(C2CCO2)COC1 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
45,579 | 2.88065 | 1.55334 | 1.20614 | 3.2679 | 72.45 | -0.2558 | 0.0251 | 0.2809 | 1,051.0282 | 0.150397 | -439.088487 | -439.081106 | -439.080162 | -439.120769 | 28.585 | N=C1OC2CCOCC12 | N=C1OC2CCOCC12 | true | CC1CC2CCCCC12 | N=C1OC2CCOCC12 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
100,999 | 2.58656 | 1.05943 | 0.9859 | 0.7719 | 81.23 | -0.2508 | 0.0578 | 0.3087 | 1,377.0556 | 0.203385 | -425.409597 | -425.399078 | -425.398134 | -425.445311 | 38.651 | CCC(C)C1(O)COC1 | CCC(C)C1(O)COC1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
24,341 | 3.75372 | 1.60028 | 1.13932 | 1.7782 | 75.38 | -0.2095 | -0.0167 | 0.1928 | 1,000.9974 | 0.115424 | -420.652582 | -420.646039 | -420.645095 | -420.683546 | 25.972 | C1OC2=COC=C2C=C1 | C1=Cc2cocc2OC1 | false | C1CCC2CCCC2C1 | C1=Cc2cocc2OC1 | 122.123 | 33.237 | 1.6852 | 2 | 0 |
6,802 | 5.93659 | 0.70119 | 0.65575 | 0.7982 | 83.56 | -0.2487 | 0.0879 | 0.3366 | 1,834.1954 | 0.220905 | -351.414863 | -351.404003 | -351.403059 | -351.451352 | 38.13 | CCCOCC(C)C | CCCOCC(C)C | true | CCCCCC(C)C | 116.204 | 35.948 | 2.069 | 1 | 0 | |
115,135 | 2.66937 | 1.44095 | 1.09426 | 4.8787 | 62.68 | -0.2495 | -0.0927 | 0.1567 | 1,096.9867 | 0.111498 | -494.925653 | -494.917248 | -494.916303 | -494.959471 | 29.408 | COC1COC(=O)C1=O | COC1COC(=O)C1=O | true | CCC1CCC(C)C1C | O=C1CCOC1=O | 130.099 | 26.763 | -0.8727 | 4 | 0 |
15,112 | 8.55021 | 0.76606 | 0.73644 | 0.9835 | 74.97 | -0.2497 | 0.0541 | 0.3038 | 1,524.8474 | 0.151484 | -347.744465 | -347.735573 | -347.734629 | -347.778834 | 31.85 | C#CCCOC1CC1 | C#CCCOC1CC1 | true | CCCCCC1CC1 | C1CC1 | 110.156 | 32.424 | 1.1887 | 1 | 0 |
33,320 | 4.66472 | 0.83229 | 0.78826 | 1.4988 | 92.85 | -0.2289 | -0.025 | 0.2039 | 1,447.8115 | 0.123635 | -363.507545 | -363.499372 | -363.498428 | -363.540685 | 30.914 | C#CC#CC1C2CCN12 | C#CC#CC1C2CCN12 | true | CCCCC1C2CCC12 | C1CN2CC12 | 117.151 | 35.508 | 0.0795 | 1 | 0 |
14,555 | 3.11493 | 1.81273 | 1.43637 | 1.6123 | 74.54 | -0.2286 | 0.0801 | 0.3088 | 968.9987 | 0.176373 | -348.963956 | -348.955624 | -348.95468 | -348.996742 | 31.627 | CCC1(C)C2COC12 | CCC1(C)C2COC21 | false | CCC1(C)C2CCC21 | C1OC2CC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
60,887 | 2.51307 | 1.37859 | 1.14234 | 3.0916 | 63.33 | -0.2695 | -0.0555 | 0.214 | 1,086.0973 | 0.108615 | -494.8829 | -494.873979 | -494.873035 | -494.91727 | 31.298 | OC(C=O)C1(CO1)C=O | O=CC(O)C1(C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 130.099 | 26.8178 | -1.4859 | 4 | 1 |
29,551 | 3.13372 | 1.71683 | 1.12464 | 3.452 | 82.15 | -0.2006 | -0.0149 | 0.1857 | 1,054.7933 | 0.138929 | -380.928802 | -380.921497 | -380.920553 | -380.960484 | 28.212 | CC1=CCN2C=CN=C12 | CC1=CCn2ccnc21 | false | CC1CCC2CCCC12 | C1=Cc2nccn2C1 | 120.155 | 35.878 | 1.3 | 2 | 0 |
13,053 | 4.30718 | 1.28826 | 1.03848 | 3.6406 | 58.01 | -0.261 | -0.0356 | 0.2255 | 1,054.9655 | 0.106074 | -419.705991 | -419.698347 | -419.697403 | -419.739191 | 26.003 | O=CCC1COC1=O | O=CCC1COC1=O | true | CCCC1CCC1C | O=C1CCO1 | 114.1 | 25.13 | -0.2516 | 3 | 0 |
71,540 | 2.5701 | 1.56362 | 1.46583 | 3.3834 | 74.49 | -0.272 | 0.0179 | 0.2899 | 972.4301 | 0.124696 | -400.692264 | -400.684854 | -400.68391 | -400.723953 | 29.119 | OC12CC3C1CC23C#N | N#CC12CC3C1CC32O | false | CCC12CC3C1CC32C | C1C2C3CC2C13 | 121.139 | 29.2098 | 0.28088 | 2 | 1 |
60,659 | 3.24743 | 1.17095 | 1.05301 | 4.8244 | 68.21 | -0.2461 | 0.0123 | 0.2584 | 1,178.69 | 0.148382 | -476.228822 | -476.220151 | -476.219206 | -476.262842 | 31.786 | OC(C1CC[NH2+]1)C([O-])=O | O=C([O-])C(O)C1CC[NH2+]1 | false | CC(C)C(C)C1CCC1 | C1C[NH2+]C1 | 131.131 | 26.2112 | -3.5671 | 3 | 2 |
23,091 | 2.37929 | 1.4671 | 0.99822 | 1.9976 | 79.03 | -0.1965 | -0.0202 | 0.1763 | 1,152.3317 | 0.112056 | -416.73353 | -416.72519 | -416.724246 | -416.766578 | 31.382 | ON=C1C=CNC1C#C | C#CC1NC=CC1=NO | false | CCC1CCCC1CC | N=C1C=CNC1 | 122.127 | 34.1182 | -0.0647 | 3 | 2 |
105,790 | 2.76996 | 1.3135 | 1.12929 | 2.4864 | 64.57 | -0.2552 | -0.046 | 0.2092 | 1,113.2221 | 0.134673 | -496.09326 | -496.084544 | -496.0836 | -496.127317 | 31.182 | OCC1(COCO1)C=O | O=CC1(CO)COCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 132.115 | 27.7848 | -1.0793 | 4 | 1 |
54,674 | 2.78645 | 1.44364 | 0.96215 | 2.8789 | 73.42 | -0.2452 | -0.0638 | 0.1814 | 1,164.8599 | 0.125217 | -437.969965 | -437.96181 | -437.960866 | -438.003119 | 30.298 | NC(=O)C1=CCCC1=O | NC(=O)C1=CCCC1=O | true | CC(C)C1CCCC1C | O=C1C=CCC1 | 125.127 | 31.5184 | -0.239 | 2 | 1 |
114,076 | 3.02047 | 1.27544 | 1.08672 | 2.7961 | 78.43 | -0.2412 | 0.0775 | 0.3187 | 1,198.319 | 0.183147 | -424.210872 | -424.202454 | -424.20151 | -424.243654 | 33.55 | CC12CC(C1)C(CO)O2 | CC12CC(C1)C(CO)O2 | true | CCC1CC2(C)CC1C2 | C1OC2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
33,876 | 3.37625 | 1.55482 | 1.3408 | 1.6832 | 82.22 | -0.235 | 0.0363 | 0.2713 | 996.2962 | 0.149014 | -364.719693 | -364.712653 | -364.711708 | -364.750779 | 29.633 | C#CC12CN1C1CC2C1 | C#CC12CN1C1CC2C1 | true | CCC12CC1C1CC2C1 | C1C2CC1N1CC21 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
74,377 | 2.55731 | 1.25507 | 0.89391 | 3.2293 | 79.67 | -0.2374 | -0.0284 | 0.209 | 1,307.2522 | 0.158035 | -423.046494 | -423.037488 | -423.036544 | -423.081194 | 32.717 | CC1=CC(OCC1)C=O | CC1=CC(C=O)OCC1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
121,237 | 2.8416 | 0.87051 | 0.72218 | 2.0665 | 83.4 | -0.2444 | 0.0747 | 0.319 | 1,679.4068 | 0.203914 | -425.401898 | -425.391346 | -425.390402 | -425.43869 | 37.102 | CCCC1OCC1OC | CCCC1OCC1OC | true | CCCC1CCC1CC | C1COC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
78,770 | 2.63174 | 1.54848 | 1.28292 | 0.7738 | 86.71 | -0.1993 | 0.0916 | 0.2909 | 1,125.9644 | 0.192935 | -367.156853 | -367.147847 | -367.146903 | -367.189647 | 35.61 | CN1C2C3C2(C)CC13C | CN1C2C3C2(C)CC31C | false | CC1C2C3C1(C)CC23C | C1C2NC3C1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
39,802 | 2.79002 | 1.5821 | 1.54702 | 0.1801 | 86.79 | -0.2288 | 0.0226 | 0.2514 | 1,012.4951 | 0.185164 | -349.936339 | -349.929052 | -349.928108 | -349.967506 | 30.887 | C1CC11C2CC1C=CC2 | C1=CC2CC(C1)C21CC1 | false | C1CC2CC(C1)C21CC1 | C1=CC2CC(C1)C21CC1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
83,655 | 2.51548 | 1.71297 | 1.32249 | 1.8225 | 78.7 | -0.2073 | 0.0597 | 0.267 | 1,043.394 | 0.171499 | -403.081279 | -403.073172 | -403.072228 | -403.113902 | 32.144 | OC1C2CCN2C11CC1 | OC1C2CCN2C12CC2 | false | CC1C2CCC2C12CC2 | C1CN2C1CC21CC1 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
19,638 | 6.25785 | 1.77022 | 1.69841 | 4.9509 | 62.33 | -0.2462 | -0.0099 | 0.2363 | 743.5038 | 0.084475 | -340.265514 | -340.259869 | -340.258925 | -340.295198 | 21.909 | N#CC12C3C4C3N1C24 | N#CC12C3C4C3N1C42 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 104.112 | 24.739 | -0.42522 | 2 | 0 |
128,106 | 1.97513 | 1.78559 | 1.00201 | 1.9682 | 71.74 | -0.2322 | 0.0047 | 0.2369 | 1,175.5494 | 0.135451 | -455.136458 | -455.127321 | -455.126377 | -455.170863 | 32.765 | CNC1=C(C)ON=C1O | CNc1c(O)noc1C | false | CCC1C(C)CCC1C | c1cnoc1 | 128.131 | 32.4515 | 0.73032 | 4 | 2 |
106,226 | 2.46418 | 1.36944 | 1.16675 | 1.5308 | 83.42 | -0.2285 | 0.0169 | 0.2455 | 1,178.5029 | 0.18261 | -387.085207 | -387.076141 | -387.075197 | -387.118938 | 34.669 | CC1C2CC=CC12CO | CC1C2CC=CC12CO | true | CCC12CCCC1C2C | C1=CC2CC2C1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
48,159 | 3.59226 | 0.84548 | 0.76766 | 2.3889 | 76.12 | -0.2503 | -0.0758 | 0.1745 | 1,508.9253 | 0.147413 | -439.113717 | -439.104805 | -439.103861 | -439.148756 | 31.865 | O=CC(=O)NC1CCC1 | O=CC(=O)NC1CCC1 | true | CCC(C)CC1CCC1 | C1CCC1 | 127.143 | 31.8457 | -0.146 | 2 | 1 |
35,360 | 3.0511 | 1.43878 | 1.22955 | 3.0157 | 73.9 | -0.2495 | -0.004 | 0.2455 | 1,032.0609 | 0.127119 | -396.91737 | -396.910109 | -396.909165 | -396.949297 | 27.829 | N#CC1NC2=NCCC12 | N#CC1NC2=NCCC21 | false | CCC1CC2CCCC12 | C1CC2CNC2=N1 | 121.143 | 32.9457 | -0.09982 | 3 | 1 |
13,399 | 5.73058 | 1.1163 | 1.00225 | 1.1721 | 70.76 | -0.2324 | 0.0175 | 0.2498 | 1,194.4932 | 0.153279 | -384.926783 | -384.918527 | -384.917583 | -384.960245 | 29.136 | COCC1OCC=C1 | COCC1C=CCO1 | false | CCCC1CCCC1 | C1=CCOC1 | 114.144 | 30.756 | 0.5878 | 2 | 0 |
114,383 | 3.22613 | 1.02222 | 0.94579 | 1.2032 | 86.28 | -0.2461 | 0.0779 | 0.324 | 1,376.688 | 0.204865 | -388.257779 | -388.248 | -388.247055 | -388.29199 | 37.575 | CC1(C)C2CC(CO)C12 | CC1(C)C2CC(CO)C21 | false | CCC1CC2C1C2(C)C | C1CC2CC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
8,747 | 2.49791 | 1.86324 | 1.13154 | 1.5647 | 64.88 | -0.2602 | 0.0134 | 0.2735 | 999.4241 | 0.102653 | -382.449683 | -382.440451 | -382.439507 | -382.483603 | 32.813 | OC(C#C)C(O)C#C | C#CC(O)C(O)C#C | false | CCC(C)C(C)CC | 110.112 | 29.6796 | -1.0254 | 2 | 2 | |
7,279 | 4.0184 | 1.14009 | 0.94732 | 4.5157 | 65.18 | -0.2717 | 0.0312 | 0.3028 | 1,197.9405 | 0.139732 | -401.011905 | -401.002488 | -401.001544 | -401.046174 | 33.403 | CC(O)C(O)CC#N | CC(O)C(O)CC#N | true | CCCC(C)C(C)C | 115.132 | 27.9176 | -0.35822 | 3 | 2 | |
95,226 | 3.09511 | 1.30769 | 1.03241 | 1.5683 | 87.36 | -0.2354 | 0.0147 | 0.2501 | 1,230.4255 | 0.196728 | -367.199784 | -367.191488 | -367.190544 | -367.232166 | 33.544 | CC1CCC2NC2C=C1 | CC1C=CC2NC2CC1 | false | CC1CCC2CC2CC1 | C1=CC2NC2CCC1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
67,124 | 2.39817 | 1.77212 | 1.57814 | 0.6615 | 88.63 | -0.2195 | -0.0001 | 0.2194 | 1,008.8002 | 0.184276 | -349.901652 | -349.893961 | -349.893017 | -349.933163 | 31.801 | CC12C3CC1=CCCC23 | CC12C3=CCCC1C2C3 | false | CC12C3CCCC1C2C3 | C1=C2CC3C(CC1)C23 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
64,541 | 4.38661 | 1.26818 | 1.141 | 3.8268 | 66.39 | -0.2483 | -0.0434 | 0.2049 | 1,038.4161 | 0.110366 | -457.672481 | -457.66513 | -457.664186 | -457.704172 | 28.765 | OC1(C=O)C2C3OC3C12 | O=CC1(O)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
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