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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
39,912 | 4.0662 | 1.46641 | 1.34074 | 2.3953 | 84.71 | -0.2108 | -0.0369 | 0.1739 | 993.1177 | 0.148998 | -364.677739 | -364.671027 | -364.670083 | -364.708516 | 28.306 | C1NC11C=C2CC3C2C13 | C1=C2CC3C2C3C12CN2 | false | C1C2CC3(CC3)C3C1C23 | C1=C2CC3C2C3C12CN2 | 119.167 | 33.9037 | 0.5343 | 1 | 1 |
37,768 | 2.99898 | 2.22715 | 2.1256 | 1.4917 | 73.76 | -0.2192 | 0.0134 | 0.2325 | 772.9537 | 0.139592 | -384.637544 | -384.632092 | -384.631148 | -384.666936 | 24.417 | O1C2C3C=CC4C1C2C34 | C1=CC2C3OC4C1C2C43 | false | C1CC2C3CC4C1C2C43 | C1=CC2C3OC4C1C2C43 | 120.151 | 31.761 | 0.8156 | 1 | 0 |
105,707 | 2.4751 | 1.1008 | 0.91631 | 4.5469 | 73.08 | -0.2647 | -0.0018 | 0.2628 | 1,328.7184 | 0.15774 | -460.164312 | -460.154786 | -460.153841 | -460.199672 | 34.212 | OCC1(COC=O)CC1 | O=COCC1(CO)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 130.143 | 30.7688 | -0.0681 | 3 | 1 |
13,767 | 3.35245 | 1.50619 | 1.26547 | 3.0188 | 73.12 | -0.2489 | 0.0126 | 0.2614 | 1,023.9306 | 0.152832 | -343.969135 | -343.960531 | -343.959586 | -344.002308 | 31.603 | CC(C)N1CC1C#N | CC(C)N1CC1C#N | true | CCC1CC1C(C)C | C1CN1 | 110.16 | 31.243 | 0.60258 | 2 | 0 |
39,810 | 2.71806 | 1.47663 | 1.4752 | 0.1562 | 88.6 | -0.2588 | 0.0876 | 0.3463 | 1,078.0538 | 0.209326 | -351.144071 | -351.136404 | -351.13546 | -351.175672 | 32.292 | C1CC11C2CC1CCC2 | C1CC2CC(C1)C21CC1 | false | C1CC2CC(C1)C21CC1 | C1CC2CC(C1)C21CC1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
30,684 | 3.63794 | 0.95141 | 0.81078 | 0.879 | 84.29 | -0.218 | 0.0247 | 0.2426 | 1,468.4524 | 0.182726 | -387.127047 | -387.117812 | -387.116868 | -387.161629 | 34.545 | CCC(C)C1=COC=C1 | CCC(C)c1ccoc1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 124.183 | 37.414 | 2.7931 | 1 | 0 |
32,064 | 3.75028 | 1.19578 | 0.9118 | 0.5078 | 73.07 | -0.2452 | -0.0624 | 0.1828 | 1,202.4833 | 0.113329 | -453.977537 | -453.96965 | -453.968705 | -454.010402 | 28.971 | OCC1=NC=CC(=N)O1 | N=c1ccnc(CO)o1 | false | CCC1CCCC(C)C1 | N=c1ccnco1 | 126.115 | 28.2805 | -0.35363 | 4 | 2 |
94,296 | 3.13167 | 1.21148 | 1.03888 | 2.9941 | 80.87 | -0.2549 | 0.0317 | 0.2865 | 1,227.2719 | 0.170848 | -403.150839 | -403.142295 | -403.14135 | -403.184088 | 33.026 | CC1CCC11CC(=N)O1 | CC1CCC12CC(=N)O2 | false | CC1CC2(CCC2C)C1 | N=C1CC2(CCC2)O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
15,069 | 3.00331 | 1.48738 | 1.12151 | 2.0418 | 71.53 | -0.249 | -0.0396 | 0.2094 | 1,110.173 | 0.164151 | -365.041608 | -365.032626 | -365.031682 | -365.075841 | 31.857 | CCC(C=O)C1CN1 | CCC(C=O)C1CN1 | true | CCC(CC)C1CC1 | C1CN1 | 113.16 | 31.6357 | 0.1833 | 2 | 1 |
38,408 | 4.21032 | 1.31308 | 1.29767 | 1.5603 | 75.21 | -0.2352 | 0.0694 | 0.3047 | 1,035.4586 | 0.148331 | -401.852557 | -401.845533 | -401.844589 | -401.883903 | 28.562 | C1C2OC3(CN4CC34)C12 | C1C2OC3(CN4CC43)C12 | false | C1C2CC3(CC4CC43)C12 | C1C2OC3(CN4CC43)C12 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
61,567 | 3.52706 | 0.94663 | 0.80247 | 2.4088 | 73.47 | -0.2315 | 0.0616 | 0.2931 | 1,426.8905 | 0.158721 | -456.35347 | -456.343656 | -456.342712 | -456.38931 | 34.854 | CN(CC1CO1)C(N)=O | CN(CC1CO1)C(N)=O | true | CC(C)C(C)CC1CC1 | C1CO1 | 130.147 | 31.9534 | -0.6043 | 2 | 1 |
27,575 | 3.38979 | 1.2714 | 0.92992 | 0.5948 | 86.2 | -0.2501 | -0.0602 | 0.1898 | 1,206.5601 | 0.112627 | -379.693626 | -379.685563 | -379.684619 | -379.726779 | 29.552 | CC1=NC(=CN=C1)C#C | C#Cc1cncc(C)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 118.139 | 34.704 | 0.76632 | 2 | 0 |
63,688 | 4.29905 | 0.63044 | 0.6076 | 2.6789 | 80.99 | -0.2463 | -0.0199 | 0.2265 | 1,851.6458 | 0.178998 | -424.223328 | -424.212882 | -424.211938 | -424.259765 | 37.571 | CC1(O)CC1CCC=O | CC1(O)CC1CCC=O | true | CCCCC1CC1(C)C | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
41,994 | 3.31362 | 1.52002 | 1.10654 | 3.9253 | 77.26 | -0.2273 | 0.0299 | 0.2571 | 1,098.3219 | 0.163934 | -419.22378 | -419.216601 | -419.215656 | -419.255298 | 28.666 | C1CC2NCCN=C2O1 | C1CNC2CCOC2=N1 | false | C1CCC2CCCC2C1 | C1CNC2CCOC2=N1 | 126.159 | 34.6617 | -0.223 | 3 | 1 |
12,151 | 3.70281 | 1.46265 | 1.13436 | 2.0891 | 66.7 | -0.2622 | -0.0405 | 0.2217 | 1,013.269 | 0.117663 | -362.690879 | -362.682934 | -362.68199 | -362.723611 | 28.312 | CC1C(CC1=O)C#N | CC1C(=O)CC1C#N | false | CCC1CC(C)C1C | O=C1CCC1 | 109.128 | 27.891 | 0.73508 | 2 | 0 |
87,691 | 2.67531 | 1.23937 | 1.02956 | 0.6312 | 74.99 | -0.2354 | -0.0405 | 0.1949 | 1,216.8683 | 0.14586 | -439.06261 | -439.053371 | -439.052427 | -439.097223 | 33.512 | CC1NC11CC(O)C1=O | CC1NC12CC(O)C2=O | false | CC1CC2(CC2C)C1C | O=C1CCC12CN2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
105,820 | 2.56967 | 1.52754 | 1.27255 | 2.9732 | 71.52 | -0.2162 | 0.0643 | 0.2805 | 1,060.816 | 0.14667 | -438.972501 | -438.96433 | -438.963386 | -439.005186 | 31.721 | COC12C(O)C1C1NC21 | COC12C(O)C1C1NC12 | false | CCC12C(C)C1C1CC12 | C1C2C1C1NC21 | 127.143 | 29.9485 | -1.2837 | 3 | 2 |
30,968 | 2.47738 | 1.42082 | 0.94909 | 2.9041 | 66.44 | -0.2054 | 0.0398 | 0.2452 | 1,196.0192 | 0.111311 | -491.082848 | -491.073911 | -491.072966 | -491.117081 | 31.61 | CNC1=C(O)OC(=N)O1 | CNc1oc(=N)oc1O | false | CCC1CC(C)CC1C | N=c1occo1 | 130.103 | 28.0402 | 0.09937 | 5 | 3 |
76,634 | 2.46827 | 1.45333 | 1.18446 | 2.653 | 70.85 | -0.2339 | 0.0419 | 0.2757 | 1,108.7153 | 0.157746 | -460.110978 | -460.101911 | -460.100967 | -460.144444 | 35.299 | OC1C(O)C1C1(O)CC1 | OC1C(O)C1C1(O)CC1 | true | CC1C(C)C1C1(C)CC1 | C1CC1C1CC1 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
122,669 | 5.10413 | 0.64581 | 0.59767 | 0.9944 | 83.3 | -0.2526 | 0.0908 | 0.3434 | 1,944.2086 | 0.20556 | -425.438816 | -425.428671 | -425.427727 | -425.476033 | 35.612 | CCCCC1OCCO1 | CCCCC1OCCO1 | true | CCCCC1CCCC1 | C1COCO1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
61,644 | 4.13619 | 0.75602 | 0.71432 | 4.2851 | 81.94 | -0.2347 | 0.0336 | 0.2683 | 1,642.63 | 0.181814 | -420.406849 | -420.396579 | -420.395634 | -420.443418 | 36.108 | CC1NC1CN(C)C=O | CC1NC1CN(C)C=O | true | CCC(C)CC1CC1C | C1CN1 | 128.175 | 35.0797 | -0.5651 | 2 | 1 |
26,372 | 2.43692 | 1.35451 | 1.08269 | 4.1878 | 84.58 | -0.2082 | 0.0368 | 0.245 | 1,236.9234 | 0.183055 | -383.323213 | -383.313732 | -383.312788 | -383.358003 | 35.06 | CC(C)N1C=NC=C1C | Cc1cncn1C(C)C | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 124.187 | 37.349 | 1.77242 | 2 | 0 |
58,859 | 2.50895 | 1.53476 | 1.12252 | 3.1674 | 80.63 | -0.2056 | -0.0084 | 0.1972 | 1,150.9319 | 0.169469 | -403.120589 | -403.111496 | -403.110552 | -403.154463 | 34.307 | CN(C)C12CC1CC2=O | CN(C)C12CC1CC2=O | true | CC(C)C12CC1CC2C | O=C1CC2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
108,168 | 2.56983 | 1.37734 | 1.20363 | 1.5046 | 82.85 | -0.2223 | 0.0114 | 0.2336 | 1,162.5503 | 0.182619 | -387.089274 | -387.080493 | -387.079549 | -387.122313 | 34.456 | CCC12CC=CC1C2O | CCC12CC=CC1C2O | true | CCC12CCCC1C2C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
5,748 | 4.76014 | 1.84428 | 1.43969 | 3.6513 | 71.08 | -0.2144 | 0.0422 | 0.2566 | 872.1266 | 0.133005 | -342.791166 | -342.784336 | -342.783392 | -342.8225 | 25.497 | CC1CN2C=CN=C12 | CC1Cn2ccnc21 | false | CC1CC2CCCC12 | c1cn2c(n1)CC2 | 108.144 | 30.642 | 1.0002 | 2 | 0 |
121,503 | 6.34325 | 0.55528 | 0.53238 | 4.5814 | 81.95 | -0.2462 | 0.0112 | 0.2574 | 2,082.6306 | 0.169274 | -440.256136 | -440.246294 | -440.24535 | -440.292746 | 34.914 | OCCN=COC1CC1 | OCCN=COC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
23,254 | 2.96179 | 1.52003 | 1.08863 | 2.6412 | 67.18 | -0.2448 | -0.0744 | 0.1704 | 1,044.6637 | 0.1003 | -473.777538 | -473.770117 | -473.769173 | -473.809722 | 27.973 | ON=C1C2OC2CC1=O | O=C1CC2OC2C1=NO | false | CCC1C(C)CC2CC21 | N=C1C(=O)CC2OC12 | 127.099 | 27.5065 | -0.4432 | 4 | 1 |
8,806 | 5.15975 | 1.21765 | 0.99756 | 1.9384 | 60.48 | -0.249 | -0.0421 | 0.2069 | 1,147.7431 | 0.117421 | -436.994595 | -436.985484 | -436.98454 | -437.029245 | 29.972 | CNC(=O)C(=O)OC | CNC(=O)C(=O)OC | true | CCC(C)C(C)CC | 117.104 | 26.0827 | -1.0946 | 3 | 1 | |
110,144 | 1.95982 | 1.26775 | 0.92331 | 1.4812 | 83.78 | -0.2262 | 0.0714 | 0.2975 | 1,417.9054 | 0.202938 | -425.384901 | -425.373958 | -425.373014 | -425.421166 | 38.685 | CCC1C(OC)C1OC | CCC1C(OC)C1OC | true | CCC1C(CC)C1CC | C1CC1 | 130.187 | 35.375 | 1.0562 | 2 | 0 |
110,008 | 2.02692 | 1.50046 | 0.96632 | 1.3748 | 87.85 | -0.2213 | 0.0358 | 0.2571 | 1,311.1675 | 0.205412 | -388.308467 | -388.298521 | -388.297577 | -388.342919 | 37.643 | CC1CC=C(C)C1CO | CC1=CCC(C)C1CO | false | CCC1C(C)CCC1C | C1=CCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
37,396 | 2.76274 | 2.17737 | 1.75168 | 1.8586 | 76.59 | -0.2555 | 0.0806 | 0.3361 | 859.3996 | 0.163182 | -385.838847 | -385.832876 | -385.831931 | -385.868702 | 26.611 | C1C2C3OC3C3CC2C13 | C1C2C3CC2C2OC2C13 | false | C1C2C1C1CC3C1CC23 | C1C2C3CC2C2OC2C13 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
29,319 | 3.35643 | 1.27592 | 0.92979 | 3.8734 | 78.12 | -0.2185 | -0.0151 | 0.2033 | 1,189.2282 | 0.113307 | -416.867235 | -416.858562 | -416.857617 | -416.900679 | 31.351 | CC1=CNC(C#N)=C1O | Cc1c[nH]c(C#N)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 122.127 | 31.9095 | 0.9004 | 2 | 2 |
64,876 | 2.74952 | 1.15076 | 0.93274 | 2.9769 | 75.17 | -0.2476 | -0.0212 | 0.2264 | 1,251.1076 | 0.132538 | -421.783573 | -421.774285 | -421.773341 | -421.817986 | 34.113 | OC1(CC(C1)C=O)C#C | C#CC1(O)CC(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
112,730 | 2.16812 | 1.21361 | 1.00909 | 1.5553 | 89.19 | -0.2371 | 0.079 | 0.3162 | 1,396.0028 | 0.226302 | -389.496668 | -389.485692 | -389.484748 | -389.532545 | 40.825 | CCC1OC(C)C1(C)C | CCC1OC(C)C1(C)C | true | CCC1CC(C)C1(C)C | C1COC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
39,379 | 2.38938 | 1.69393 | 1.10001 | 2.2028 | 80.68 | -0.2268 | 0.038 | 0.2648 | 1,123.8262 | 0.173619 | -403.132466 | -403.124618 | -403.123674 | -403.164747 | 30.994 | C1C2CCN=COCC12 | C1=NCCC2CC2CO1 | false | C1CCCC2CC2CC1 | C1=NCCC2CC2CO1 | 125.171 | 35.525 | 1.0711 | 2 | 0 |
74,474 | 2.9989 | 1.4095 | 1.10374 | 1.6439 | 87.2 | -0.2085 | 0.0161 | 0.2246 | 1,163.5647 | 0.172127 | -365.989865 | -365.981829 | -365.980885 | -366.022085 | 32.189 | CC1=CC2(CN2)C2CC12 | CC1=CC2(CN2)C2CC12 | true | CC1CC2(CC2)C2CC12 | C1=CC2(CN2)C2CC12 | 121.183 | 36.0877 | 0.9244 | 1 | 1 |
58,025 | 1.89828 | 1.53323 | 0.90503 | 2.9582 | 77.99 | -0.2496 | -0.033 | 0.2167 | 1,298.4857 | 0.154897 | -423.016994 | -423.006548 | -423.005604 | -423.052932 | 37.804 | CC(O)C(C#C)C(C)=O | C#CC(C(C)=O)C(C)O | false | CCC(C(C)C)C(C)C | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
91,183 | 2.05749 | 1.75551 | 1.54265 | 1.8387 | 82.11 | -0.2368 | 0.0131 | 0.2499 | 1,046.0937 | 0.182826 | -387.095165 | -387.08675 | -387.085805 | -387.127722 | 33.326 | CC1OC2C=CCC12C | CC1OC2C=CCC12C | true | CC1CC2CCCC12C | C1=CC2OCC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
110,079 | 1.73978 | 1.51304 | 1.02199 | 3.0025 | 75.34 | -0.2613 | -0.0545 | 0.2068 | 1,222.3156 | 0.133859 | -417.992874 | -417.983525 | -417.982581 | -418.027636 | 32.864 | CCN1C(C=O)C1C#N | CCN1C(C#N)C1C=O | false | CCC1C(CC)C1CC | C1CN1 | 124.143 | 31.633 | -0.21842 | 3 | 0 |
35,179 | 3.8252 | 1.22603 | 1.10655 | 4.155 | 74.4 | -0.2873 | -0.0051 | 0.2822 | 1,103.5052 | 0.12487 | -400.680259 | -400.673047 | -400.672103 | -400.712129 | 27.937 | N#CC1OC11C2CC1C2 | N#CC1OC12C1CC2C1 | false | CCC1CC12C1CC2C1 | C1C2CC1C21CO1 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
35,925 | 3.16864 | 1.42976 | 1.09861 | 5.8516 | 68.84 | -0.2823 | 0.0106 | 0.2928 | 1,073.7097 | 0.125478 | -437.872823 | -437.86536 | -437.864416 | -437.90503 | 28.138 | N#CC1OCCC2OC12 | N#CC1OCCC2OC12 | true | CCC1CCCC2CC12 | C1CC2OC2CO1 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
69,911 | 2.88488 | 1.70993 | 1.39041 | 1.7979 | 72.33 | -0.2305 | -0.0001 | 0.2304 | 960.5688 | 0.137393 | -417.949007 | -417.941784 | -417.94084 | -417.980411 | 28.962 | CC12NC1C1NC2C1=O | CC12NC1C1NC2C1=O | true | CC1C2CC1C1(C)CC21 | O=C1C2NC1C1NC21 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
100,588 | 3.9596 | 0.77688 | 0.7046 | 1.15 | 79.07 | -0.2728 | -0.0219 | 0.251 | 1,659.0908 | 0.16841 | -440.329987 | -440.319412 | -440.318467 | -440.366773 | 36.533 | CCC(C)C(=O)OC=N | CCC(C)C(=O)OC=N | true | CCCC(C)C(C)CC | 129.159 | 34.3307 | 1.18277 | 3 | 1 | |
78,545 | 2.47223 | 1.58039 | 1.27289 | 1.7225 | 79.82 | -0.2085 | 0.0581 | 0.2666 | 1,109.9406 | 0.167664 | -403.057352 | -403.04811 | -403.047166 | -403.090647 | 35.224 | CN1C2C3(C)OC3C12C | CN1C2C3(C)OC3C21C | false | CC1C2C3(C)CC3C12C | N1C2C1C1OC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
115,699 | 2.56059 | 1.29861 | 0.94358 | 16.6056 | 74.29 | -0.1594 | -0.0414 | 0.1181 | 1,229.3656 | 0.147325 | -476.140628 | -476.131441 | -476.130497 | -476.175809 | 32.777 | [NH3+]CC1COC1C([O-])=O | [NH3+]CC1COC1C(=O)[O-] | false | CCC1CCC1C(C)C | C1COC1 | 131.131 | 25.9921 | -3.0068 | 3 | 1 |
125,609 | 3.22345 | 1.23474 | 0.90274 | 2.701 | 80.16 | -0.2506 | -0.059 | 0.1916 | 1,255.8894 | 0.135737 | -418.060461 | -418.051353 | -418.050409 | -418.09485 | 31.954 | CC1=NNC(C=O)=C1C | Cc1n[nH]c(C=O)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 124.143 | 33.4492 | 0.83904 | 2 | 1 |
124,608 | 2.66288 | 1.36949 | 1.12715 | 2.4874 | 73.7 | -0.217 | 0.0173 | 0.2343 | 1,151.2337 | 0.14843 | -435.320742 | -435.311904 | -435.31096 | -435.354747 | 32.404 | CC(C)N1N=CNC1=O | CC(C)n1nc[nH]c1=O | false | CC(C)C1CCCC1C | O=c1[nH]cn[nH]1 | 127.147 | 33.2327 | 0.1523 | 3 | 1 |
756 | 9.26884 | 3.6096 | 2.61073 | 3.385 | 47.71 | -0.206 | 0.038 | 0.244 | 473.2325 | 0.087866 | -281.48553 | -281.480242 | -281.479298 | -281.513921 | 19.271 | NC1=CC=NN1 | Nc1ccn[nH]1 | false | CC1CCCC1 | c1cn[nH]c1 | 83.094 | 23.0001 | -0.0081 | 2 | 2 |
47,898 | 2.74053 | 1.48561 | 1.05885 | 1.5778 | 71.76 | -0.2468 | -0.0685 | 0.1783 | 1,105.0045 | 0.13694 | -458.955046 | -458.947085 | -458.946141 | -458.9883 | 29.607 | O=C1COCOCC=C1 | O=C1C=CCOCOC1 | false | CC1CCCCCCC1 | O=C1C=CCOCOC1 | 128.127 | 30.918 | 0.116 | 3 | 0 |
115,609 | 3.41573 | 0.99822 | 0.91401 | 4.0915 | 67.48 | -0.2461 | 0.046 | 0.2921 | 1,316.248 | 0.157572 | -497.263505 | -497.253842 | -497.252898 | -497.298244 | 35.339 | OCC1OCC1(O)CO | OCC1OCC1(O)CO | true | CCC1CCC1(C)CC | C1COC1 | 134.131 | 28.8614 | -1.8991 | 4 | 3 |
133,565 | 3.22136 | 1.20975 | 1.18581 | 2.2018 | 61.71 | -0.3172 | 0.0977 | 0.415 | 1,073.1103 | 0.122316 | -532.206334 | -532.199033 | -532.198088 | -532.239891 | 27.941 | FC(F)(F)C1C2CC1C2 | FC(F)(F)C1C2CC1C2 | true | CC(C)(C)C1C2CC1C2 | C1C2CC1C2 | 136.116 | 25.759 | 2.2047 | 0 | 0 |
26,548 | 2.33852 | 1.86491 | 1.04415 | 4.919 | 71.01 | -0.2311 | -0.0284 | 0.2027 | 1,069.4066 | 0.112398 | -457.82226 | -457.814041 | -457.813097 | -457.855538 | 30.057 | CC1=C(O)OC=CC1=O | Cc1c(O)occc1=O | false | CC1CCCC(C)C1C | O=c1ccocc1 | 126.111 | 31.3798 | 0.65382 | 3 | 1 |
82,967 | 2.94649 | 1.76159 | 1.46239 | 1.6616 | 80.28 | -0.2223 | -0.0051 | 0.2172 | 953.891 | 0.161603 | -385.839506 | -385.832628 | -385.831684 | -385.870331 | 29.118 | OC1C2CC3CC=C1C23 | OC1C2=CCC3CC1C23 | false | CC1C2CCC3CC1C32 | C1=C2CC3CC(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
2,811 | 4.07692 | 2.3587 | 1.63227 | 4.5927 | 57.59 | -0.2735 | -0.0033 | 0.2702 | 716.0026 | 0.077945 | -302.239101 | -302.23255 | -302.231605 | -302.269665 | 23.384 | C#CC1NC1C#N | C#CC1NC1C#N | true | CCC1CC1CC | C1CN1 | 92.101 | 25.1577 | -0.51642 | 2 | 1 |
70,373 | 2.42297 | 1.53972 | 1.34859 | 0.9928 | 78.1 | -0.2183 | 0.0393 | 0.2576 | 1,050.6846 | 0.145062 | -401.858787 | -401.849742 | -401.848797 | -401.891767 | 35.197 | CC1(NC2CC12O)C#C | C#CC1(C)NC2CC21O | false | CCC1(C)CC2CC21C | C1NC2CC12 | 123.155 | 33.7285 | -0.5151 | 2 | 2 |
101,394 | 2.59446 | 1.12032 | 0.83174 | 3.713 | 75.83 | -0.2473 | 0.0314 | 0.2787 | 1,380.8309 | 0.170217 | -440.305106 | -440.295254 | -440.294309 | -440.340202 | 35.566 | CC(CO)C1CNC1=O | CC(CO)C1CNC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 129.159 | 32.7495 | -0.6392 | 2 | 2 |
4,440 | 3.59257 | 1.81018 | 1.21723 | 3.7422 | 60.74 | -0.1856 | 0.0445 | 0.2301 | 928.9915 | 0.107062 | -415.918064 | -415.910047 | -415.909103 | -415.950091 | 29.034 | CC1=C(O)NC(=O)N1 | Cc1[nH]c(=O)[nH]c1O | false | CC1CC(C)C(C)C1 | O=c1[nH]cc[nH]1 | 114.104 | 27.8152 | -0.28298 | 2 | 3 |
38,353 | 2.20281 | 2.01065 | 1.32421 | 1.1835 | 83.12 | -0.2338 | 0.0114 | 0.2452 | 1,037.4067 | 0.185602 | -387.06975 | -387.0622 | -387.061256 | -387.10139 | 30.932 | C1C2CC1C=CCOC2 | C1=CC2CC(COC1)C2 | false | C1CCC2CC(CC1)C2 | C1=CC2CC(COC1)C2 | 124.183 | 36.173 | 1.599 | 1 | 0 |
100,602 | 2.89585 | 0.87382 | 0.71702 | 4.6687 | 73.55 | -0.246 | -0.0313 | 0.2147 | 1,582.1329 | 0.153955 | -460.176626 | -460.165773 | -460.164829 | -460.21487 | 36.436 | COC(C)C(=O)CC=O | COC(C)C(=O)CC=O | true | CCCC(C)C(C)CC | 130.143 | 32.159 | 0.1794 | 3 | 0 | |
49,101 | 2.0145 | 1.60856 | 0.90452 | 1.8959 | 74.51 | -0.2716 | -0.1086 | 0.163 | 1,184.3388 | 0.100351 | -436.70996 | -436.701673 | -436.700729 | -436.744051 | 28.2 | O=CC1=C(COC1)C#N | N#CC1=C(C=O)COC1 | false | CCC1CCCC1CC | C1=CCOC1 | 123.111 | 29.522 | 0.03568 | 3 | 0 |
35,142 | 4.66882 | 0.97819 | 0.88649 | 2.9556 | 77.64 | -0.2526 | -0.0157 | 0.2369 | 1,266.7573 | 0.112691 | -379.636931 | -379.628726 | -379.627782 | -379.670205 | 30.331 | C#CC1NC(C=C1)C#N | C#CC1C=CC(C#N)N1 | false | CCC1CCC(CC)C1 | C1=CCNC1 | 118.139 | 34.2977 | 0.03978 | 2 | 1 |
49,547 | 3.60014 | 1.31943 | 1.21053 | 2.4422 | 80.53 | -0.2388 | -0.0254 | 0.2134 | 1,078.4068 | 0.160974 | -385.895777 | -385.888322 | -385.887377 | -385.927725 | 29.593 | O=CC1C2CC1C=CC2 | O=CC1C2C=CCC1C2 | false | CCC1C2CCCC1C2 | C1=CC2CC(C1)C2 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
105,588 | 1.99186 | 1.61652 | 1.30619 | 4.4393 | 62.14 | -0.2992 | -0.0317 | 0.2675 | 1,023.2785 | 0.100409 | -473.84346 | -473.835084 | -473.83414 | -473.876881 | 29.466 | OCC1(COC1=O)C#N | N#CC1(CO)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 127.099 | 26.0908 | -0.95452 | 4 | 1 |
34,206 | 3.94773 | 1.41578 | 1.24353 | 4.0264 | 76.28 | -0.2302 | 0.0119 | 0.2421 | 1,008.6645 | 0.138632 | -380.82245 | -380.815625 | -380.814681 | -380.853561 | 27.395 | N#CC12CC3CN(C1)C23 | N#CC12CC3CN(C1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CN3CC1C23 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
67,095 | 2.7122 | 2.13221 | 1.77857 | 1.3562 | 76.31 | -0.2111 | 0.0069 | 0.218 | 846.5585 | 0.136617 | -384.580634 | -384.57403 | -384.573086 | -384.611019 | 28.098 | OC12C3CC11C=CC2C31 | OC12C3C=CC14CC2C34 | false | CC12C3CCC14CC2C34 | C1=CC23CC4C2C1C43 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
97,667 | 3.35995 | 0.74035 | 0.67742 | 1.1567 | 89.45 | -0.2369 | 0.0368 | 0.2737 | 1,749.6481 | 0.180826 | -387.046497 | -387.036188 | -387.035244 | -387.083565 | 37.028 | CC1(CCC1)C#CCO | CC1(C#CCO)CCC1 | false | CCCCC1(C)CCC1 | C1CCC1 | 124.183 | 36.8198 | 1.1723 | 1 | 1 |
60,529 | 2.68683 | 1.13815 | 1.04578 | 2.1138 | 77.85 | -0.2402 | 0.0475 | 0.2876 | 1,285.9795 | 0.191733 | -441.454429 | -441.443912 | -441.442968 | -441.4894 | 39.683 | CC(C)(O)C(O)C1CN1 | CC(C)(O)C(O)C1CN1 | true | CC(C1CC1)C(C)(C)C | C1CN1 | 131.175 | 34.0953 | -0.91 | 3 | 3 |
57,392 | 2.73512 | 1.31964 | 1.19909 | 1.9586 | 81.26 | -0.2473 | 0.0779 | 0.3252 | 1,176.1363 | 0.19341 | -404.315412 | -404.30608 | -404.305136 | -404.349064 | 36.806 | CC(C)(O)C12CCC1N2 | CC(C)(O)C12CCC1N2 | true | CC(C)(C)C12CCC1C2 | C1CC2NC12 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
60,142 | 3.39693 | 1.02799 | 0.96521 | 2.6422 | 79.05 | -0.2277 | 0.0732 | 0.3009 | 1,340.9739 | 0.180504 | -424.169768 | -424.160463 | -424.159519 | -424.204597 | 34.635 | CC(C)OC1C2COC12 | CC(C)OC1C2COC21 | false | CC(C)CC1C2CCC21 | C1OC2CC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
14,033 | 5.73842 | 1.15851 | 1.08478 | 0.4298 | 61.03 | -0.2583 | 0.0617 | 0.32 | 1,083.7704 | 0.129297 | -420.819744 | -420.811898 | -420.810954 | -420.852534 | 28.084 | OCC1OC11COC1 | OCC1OC12COC2 | false | CCC1CC12CCC2 | C1OCC12CO2 | 116.116 | 25.5088 | -0.8535 | 3 | 1 |
111,594 | 4.22393 | 1.23139 | 1.15079 | 1.2093 | 78.14 | -0.2139 | 0.076 | 0.2898 | 1,141.0494 | 0.17236 | -403.082393 | -403.074974 | -403.07403 | -403.114261 | 30.043 | CCN1C2CC3OC2C13 | CCN1C2CC3OC2C31 | false | CCC1C2CC3CC2C31 | C1C2NC3C1OC23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
114,107 | 3.1106 | 1.18273 | 1.01025 | 1.7157 | 78.94 | -0.2379 | 0.0727 | 0.3106 | 1,260.1735 | 0.181361 | -424.188281 | -424.179068 | -424.178124 | -424.222299 | 34.841 | COC1CC2(O)CCC12 | COC1CC2(O)CCC12 | true | CCC1CC2(C)CCC12 | C1CC2CCC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
44,809 | 3.06359 | 1.37368 | 1.13756 | 1.139 | 69.64 | -0.25 | -0.0279 | 0.2221 | 1,078.6586 | 0.123652 | -437.826744 | -437.819043 | -437.818099 | -437.859685 | 28.653 | O=C1CN2CC12C1CO1 | O=C1CN2CC12C1CO1 | true | CC1CC2CC12C1CC1 | O=C1CN2CC12C1CO1 | 125.127 | 29.051 | -0.9777 | 3 | 0 |
117,989 | 3.49116 | 0.73194 | 0.68952 | 4.4652 | 75.96 | -0.2741 | 0.0338 | 0.3079 | 1,666.9355 | 0.168521 | -440.292819 | -440.281921 | -440.280977 | -440.329517 | 38.132 | CC(C#N)C(O)CCO | CC(C#N)C(O)CCO | true | CCCC(C)C(C)CC | 129.159 | 32.4866 | -0.11062 | 3 | 2 | |
83,801 | 2.58915 | 1.67864 | 1.41983 | 2.5845 | 77.6 | -0.2124 | 0.0661 | 0.2785 | 1,006.7008 | 0.173853 | -403.103359 | -403.095852 | -403.094908 | -403.134812 | 31.043 | OC1C2CCN3CC3C12 | OC1C2CCN3CC3C12 | true | CC1C2CCC3CC3C12 | C1CN2CC2C2CC12 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
75,523 | 2.0791 | 1.62881 | 1.01375 | 3.6236 | 82.03 | -0.2289 | 0.0187 | 0.2476 | 1,215.28 | 0.172632 | -403.200898 | -403.192221 | -403.191276 | -403.234269 | 33.328 | CC1=CCCNC(=O)C1 | CC1=CCCNC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CC=CCCN1 | 125.171 | 36.0007 | 0.8427 | 1 | 1 |
17,861 | 4.40375 | 1.69157 | 1.51992 | 1.7358 | 72.45 | -0.2518 | 0.101 | 0.3528 | 904.8825 | 0.153988 | -347.734813 | -347.727758 | -347.726814 | -347.765794 | 27.868 | CC1OC11C2CC1C2 | CC1OC12C1CC2C1 | false | CC1CC12C1CC2C1 | C1C2CC1C21CO1 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
79,270 | 2.6506 | 1.57092 | 1.28731 | 1.1302 | 75.73 | -0.2412 | -0.0378 | 0.2034 | 1,036.3219 | 0.147136 | -401.889885 | -401.881935 | -401.880991 | -401.922631 | 30.302 | CC1N2C3CC1(C=O)C23 | CC1N2C3CC1(C=O)C32 | false | CCC12CC3C(C1C)C32 | C1C2CN3C1C23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
42,531 | 3.41633 | 1.28225 | 1.07756 | 1.7781 | 72.55 | -0.2457 | -0.0517 | 0.194 | 1,117.8916 | 0.12346 | -437.833722 | -437.82578 | -437.824835 | -437.866618 | 29.492 | O=C1C2(CN2)CC11CO1 | O=C1C2(CN2)CC12CO2 | false | CC1C2(CC2)CC12CC2 | O=C1C2(CN2)CC12CO2 | 125.127 | 29.0407 | -0.9298 | 3 | 1 |
86,227 | 2.54809 | 1.18095 | 0.85976 | 3.301 | 79.62 | -0.2786 | 0.0288 | 0.3074 | 1,354.8978 | 0.171553 | -403.184028 | -403.17477 | -403.173826 | -403.218781 | 34.441 | CC1CC(O)C(C1)C#N | CC1CC(O)C(C#N)C1 | false | CCC1CC(C)CC1C | C1CCCC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
66,703 | 3.20045 | 1.7437 | 1.44173 | 2.4186 | 64.08 | -0.2371 | -0.0296 | 0.2075 | 882.3655 | 0.101405 | -436.625775 | -436.619353 | -436.618409 | -436.656379 | 26.101 | OC12C3C4N3C1C2C4=O | O=C1C2C3N2C2C1C32O | false | CC1C2C3C2C2(C)C1C32 | O=C1C2C3C2N2C1C32 | 123.111 | 26.6498 | -1.635 | 3 | 1 |
31,322 | 2.31739 | 1.3789 | 0.91863 | 4.4651 | 80.18 | -0.2418 | -0.0539 | 0.188 | 1,260.9349 | 0.135738 | -421.874989 | -421.866468 | -421.865523 | -421.909168 | 30.66 | CCC1=C(OC=C1)C=O | CCc1ccoc1C=O | false | CCC1CCCC1CC | c1ccoc1 | 124.139 | 33.4735 | 1.6545 | 2 | 0 |
129,094 | 3.14783 | 1.5246 | 1.02713 | 2.2286 | 75.15 | -0.2626 | -0.0835 | 0.1791 | 1,047.4445 | 0.076219 | -431.552555 | -431.545187 | -431.544243 | -431.584679 | 27.396 | N=C1C=NON=C1C#C | C#Cc1noncc1=N | false | CCC1CCCCC1C | N=c1cnonc1 | 121.099 | 28.0877 | -0.46963 | 4 | 1 |
60,702 | 3.92847 | 0.6668 | 0.60917 | 1.8062 | 70.14 | -0.2655 | -0.0581 | 0.2074 | 1,736.0621 | 0.097704 | -473.821186 | -473.811264 | -473.81032 | -473.858133 | 33.128 | NC(=O)C#CC(O)C=O | NC(=O)C#CC(O)C=O | true | CCC(C)CCC(C)C | 127.099 | 29.0412 | -1.9651 | 3 | 2 | |
37,424 | 2.80194 | 2.11933 | 1.72827 | 1.7514 | 76.1 | -0.252 | 0.0748 | 0.3269 | 867.5816 | 0.16271 | -385.851442 | -385.845308 | -385.844364 | -385.881535 | 26.855 | C1C2CC3C4OC4C1C23 | C1C2CC3C4OC4C1C23 | true | C1C2C1C1CC3CC2C31 | C1C2CC3C4OC4C1C23 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
93,146 | 2.4429 | 1.56516 | 1.06336 | 2.3151 | 82.18 | -0.2328 | 0.0056 | 0.2384 | 1,179.0227 | 0.170725 | -403.154826 | -403.145794 | -403.14485 | -403.188647 | 33.866 | CC1OC=NCC=C1C | CC1=CCN=COC1C | false | CC1CCCCCC1C | C1=CCOC=NC1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
65,732 | 3.66843 | 1.09496 | 0.99901 | 3.776 | 71.85 | -0.2425 | -0.0199 | 0.2226 | 1,207.9009 | 0.146436 | -439.04526 | -439.036703 | -439.035759 | -439.079512 | 32.027 | OC1(CC=O)CC2NC12 | O=CCC1(O)CC2NC21 | false | CCCC1(C)CC2CC21 | C1CC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
25,869 | 4.14029 | 1.1222 | 0.88366 | 13.5434 | 66.88 | -0.19 | -0.0151 | 0.1749 | 1,209.3307 | 0.101766 | -470.046281 | -470.038209 | -470.037265 | -470.079171 | 29.606 | [O-]C(=O)C1=CNC(=[NH2+])N1 | [NH2+]=c1[nH]cc(C(=O)[O-])[nH]1 | false | CC1CCC(C(C)C)C1 | [NH2+]=c1[nH]cc[nH]1 | 127.103 | 24.5343 | -3.6339 | 2 | 3 |
69,236 | 2.78796 | 1.63354 | 1.18213 | 1.9071 | 68.39 | -0.2515 | -0.0254 | 0.2261 | 1,006.3513 | 0.113643 | -453.983222 | -453.975668 | -453.974724 | -454.01508 | 29.437 | OC12CC1C(=O)NC2=N | N=C1NC(=O)C2CC12O | false | CC1CC(C)C2(C)CC12 | N=C1NC(=O)C2CC12 | 126.115 | 28.9262 | -1.15553 | 3 | 3 |
123,876 | 5.12824 | 1.10867 | 0.94114 | 4.176 | 75.3 | -0.2099 | 0.0333 | 0.2431 | 1,216.9437 | 0.139653 | -414.193167 | -414.185547 | -414.184603 | -414.226019 | 27.831 | C1CN(C1)C1=NC=NN1 | c1n[nH]c(N2CCC2)n1 | false | C1CCC(C2CCC2)C1 | c1n[nH]c(N2CCC2)n1 | 124.147 | 33.2127 | 0.0148 | 3 | 1 |
23,222 | 3.58191 | 1.32161 | 1.13317 | 1.1623 | 82.92 | -0.22 | -0.0311 | 0.1889 | 1,101.5439 | 0.150218 | -401.90884 | -401.901641 | -401.900697 | -401.940195 | 29.551 | ON=C1C=CC2CC1C2 | ON=C1C=CC2CC1C2 | true | CCC1CCC2CC1C2 | N=C1C=CC2CC1C2 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
106,627 | 2.49107 | 1.44937 | 1.25579 | 0.9332 | 85.13 | -0.24 | 0.088 | 0.328 | 1,163.1731 | 0.206811 | -388.279839 | -388.270938 | -388.269994 | -388.313116 | 34.948 | COC12CC(CC1)C2C | COC12CCC(C1)C2C | false | CCC12CCC(C1)C2C | C1CC2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
125,102 | 3.31047 | 1.1781 | 0.90506 | 1.1095 | 65.53 | -0.2613 | -0.0317 | 0.2296 | 1,201.2604 | 0.100303 | -470.018163 | -470.009823 | -470.008879 | -470.052394 | 28.516 | CC1=C(NN=N1)OC=O | Cc1nn[nH]c1OC=O | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.103 | 27.8117 | -0.35168 | 4 | 1 |
113,475 | 3.97082 | 0.95623 | 0.93036 | 1.6545 | 76.13 | -0.25 | 0.075 | 0.325 | 1,317.3089 | 0.15813 | -422.956776 | -422.948214 | -422.94727 | -422.990319 | 32.42 | OCC1CC11CC2OC12 | OCC1CC12CC1OC12 | false | CCC1CC12CC1CC12 | C1CC12CC1OC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
100,243 | 2.60931 | 1.11412 | 0.96507 | 5.3196 | 79.19 | -0.2644 | -0.0395 | 0.2248 | 1,313.7844 | 0.167746 | -403.181519 | -403.170937 | -403.169992 | -403.217578 | 37.349 | CCC(C)(CC#N)C=O | CCC(C)(C=O)CC#N | false | CCCC(C)(CC)CC | 125.171 | 34.692 | 1.51528 | 2 | 0 | |
75,718 | 2.18107 | 1.59147 | 1.38836 | 3.4911 | 71.78 | -0.2209 | -0.0203 | 0.2006 | 1,042.1137 | 0.146162 | -439.053973 | -439.045135 | -439.044191 | -439.087369 | 33.113 | CC1C(=O)C2NCC12O | CC1C(=O)C2NCC12O | true | CC1C(C)C2(C)CCC12 | O=C1CC2CNC12 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
125,801 | 3.36211 | 1.59307 | 1.09877 | 3.177 | 64.33 | -0.2091 | -0.0014 | 0.2076 | 1,030.4016 | 0.101173 | -473.779171 | -473.771806 | -473.770862 | -473.811234 | 26.856 | CC1=NOC2=C1OCO2 | Cc1noc2c1OCO2 | false | CC1CCC2CCCC12 | c1noc2c1OCO2 | 127.099 | 27.363 | 0.71172 | 4 | 0 |
92,538 | 2.20074 | 1.76489 | 1.41437 | 2.4176 | 76.55 | -0.2422 | 0.0599 | 0.302 | 1,038.3618 | 0.184055 | -424.21916 | -424.210795 | -424.209851 | -424.251681 | 32.957 | CC1CC2OCC2C1O | CC1CC2OCC2C1O | true | CC1CC2CCC2C1C | C1CC2COC2C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
42,309 | 3.61923 | 1.18472 | 1.00286 | 3.9818 | 69.01 | -0.2599 | -0.0893 | 0.1707 | 1,140.7619 | 0.100049 | -436.695579 | -436.687505 | -436.686561 | -436.729405 | 28.138 | O=C(C#N)C1OCC=C1 | N#CC(=O)C1C=CCO1 | false | CCC(C)C1CCCC1 | C1=CCOC1 | 123.111 | 29.5 | 0.03408 | 3 | 0 |
17,465 | 4.40547 | 1.952 | 1.6596 | 3.1279 | 67.02 | -0.2369 | 0.0708 | 0.3078 | 822.042 | 0.143189 | -363.825994 | -363.819274 | -363.81833 | -363.85642 | 26.989 | CC12CC3NC3C1O2 | CC12CC3NC3C1O2 | true | CC12CC3CC3C1C2 | C1C2NC2C2OC12 | 111.144 | 28.6067 | -0.112 | 2 | 1 |
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