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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
41,139 | 3.18466 | 1.69223 | 1.33468 | 1.7588 | 80.21 | -0.2266 | 0.008 | 0.2346 | 995.686 | 0.161591 | -385.868195 | -385.861239 | -385.860295 | -385.899453 | 28.498 | C1OC23C=CCC2CC13 | C1=CC23OCC2CC3C1 | false | C1CC2CC3CCC23C1 | C1=CC23OCC2CC3C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
126,950 | 6.34642 | 0.81479 | 0.73035 | 4.1976 | 68.54 | -0.214 | 0.0386 | 0.2526 | 1,506.9594 | 0.124735 | -471.2477 | -471.238845 | -471.237901 | -471.282084 | 31.187 | CCNC1=NNC(=O)O1 | CCNc1n[nH]c(=O)o1 | false | CCCC1CCC(C)C1 | O=c1[nH]nco1 | 129.119 | 31.2874 | -0.2053 | 4 | 2 |
71,362 | 3.01108 | 1.89187 | 1.54498 | 2.8456 | 74.17 | -0.226 | 0.0774 | 0.3034 | 906.8987 | 0.148877 | -401.857454 | -401.850639 | -401.849695 | -401.888208 | 28.56 | CC12OC3C1C1NC1C23 | CC12OC3C1C1NC1C32 | false | CC12CC3C1C1CC1C32 | N1C2C1C1C3OC1C23 | 123.155 | 30.9697 | -0.2561 | 2 | 1 |
102,576 | 2.12075 | 1.13998 | 0.87479 | 1.9682 | 82.59 | -0.2514 | 0.0774 | 0.3287 | 1,461.4201 | 0.202568 | -425.403703 | -425.392733 | -425.391789 | -425.440268 | 38.995 | CCC(OC)C1OC1C | CCC(OC)C1OC1C | true | CCC(CC)C1CC1C | C1CO1 | 130.187 | 35.423 | 1.1987 | 2 | 0 |
127,240 | 3.77038 | 1.01263 | 0.8063 | 1.7489 | 80.55 | -0.2311 | 0.0225 | 0.2536 | 1,382.8573 | 0.135798 | -380.858123 | -380.849133 | -380.848189 | -380.89349 | 31.898 | CN1C=C(CC#C)C=N1 | C#CCc1cnn(C)c1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 120.155 | 35.745 | 0.5958 | 2 | 0 |
21,050 | 3.83874 | 1.74421 | 1.21787 | 2.5897 | 68.23 | -0.2081 | 0.0295 | 0.2376 | 969.1429 | 0.13089 | -379.953492 | -379.945313 | -379.944369 | -379.98634 | 29.264 | CN1N=C(O)C=C1C | Cc1cc(O)nn1C | false | CC1CC(C)C(C)C1 | c1cn[nH]c1 | 112.132 | 29.6098 | 0.43412 | 3 | 1 |
58,584 | 2.41687 | 1.42268 | 1.23489 | 0.9129 | 80.94 | -0.246 | 0.0801 | 0.3261 | 1,183.3155 | 0.204333 | -425.444416 | -425.434468 | -425.433524 | -425.478905 | 37.575 | CC(C)C1(C)OCCO1 | CC(C)C1(C)OCCO1 | true | CC(C)C1(C)CCCC1 | C1COCO1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
123,620 | 3.11166 | 1.47347 | 1.09527 | 2.9639 | 75.78 | -0.2382 | -0.069 | 0.1692 | 1,040.5907 | 0.101777 | -432.837565 | -432.830334 | -432.82939 | -432.869613 | 26.814 | C1C2N1CC1=C2ON=N1 | C1c2nnoc2C2CN12 | false | C1CC2CC3CC3C2C1 | C1c2nnoc2C2CN12 | 123.115 | 27.449 | -0.0601 | 4 | 0 |
28,095 | 4.62768 | 0.86587 | 0.77429 | 0.506 | 73.7 | -0.1939 | -0.0438 | 0.1502 | 1,418.874 | 0.124605 | -434.101625 | -434.092992 | -434.092048 | -434.136107 | 30.883 | NC1=CN(CC=O)C=N1 | Nc1cn(CC=O)cn1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 125.131 | 32.7034 | -0.3358 | 4 | 1 |
93,391 | 2.92605 | 1.61028 | 1.22593 | 2.6363 | 66.04 | -0.2673 | -0.012 | 0.2553 | 1,000.9022 | 0.12562 | -475.006388 | -474.998922 | -474.997978 | -475.038509 | 28.733 | OC1COC(=N)C2OC12 | N=C1OCC(O)C2OC12 | false | CC1CCC(C)C2CC12 | N=C1OCCC2OC12 | 129.115 | 28.3465 | -0.87783 | 4 | 2 |
63,583 | 2.80905 | 1.29696 | 1.1194 | 1.4082 | 86.21 | -0.2197 | 0.0825 | 0.3022 | 1,233.8635 | 0.205519 | -388.29448 | -388.285118 | -388.284174 | -388.328383 | 36.258 | CC1(C)CC11CCCO1 | CC1(C)CC12CCCO2 | false | CC1(C)CC12CCCC2 | C1COC2(C1)CC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
35,869 | 2.21536 | 1.72419 | 1.09545 | 2.3175 | 68.41 | -0.2714 | 0.0203 | 0.2917 | 1,075.0117 | 0.124809 | -437.873998 | -437.866178 | -437.865234 | -437.907027 | 28.868 | N#CC1COCC11CO1 | N#CC1COCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CO1)CO2 | 125.127 | 28.605 | -0.07462 | 3 | 0 |
48,655 | 2.52291 | 1.40825 | 1.14733 | 3.8674 | 69.81 | -0.2718 | -0.0617 | 0.2102 | 1,066.7043 | 0.099619 | -436.657192 | -436.649317 | -436.648372 | -436.690003 | 28.492 | O=CC12CC1(OC2)C#N | N#CC12CC1(C=O)CO2 | false | CCC12CCC1(CC)C2 | C1OC2CC12 | 123.111 | 27.41 | -0.13202 | 3 | 0 |
32,151 | 3.81621 | 1.23302 | 0.93778 | 2.4838 | 76.6 | -0.227 | -0.0115 | 0.2155 | 1,209.3837 | 0.126556 | -434.137611 | -434.129584 | -434.12864 | -434.170085 | 30.117 | COC1=NC=CC(N)=N1 | COc1nccc(N)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 125.131 | 32.9964 | 0.0674 | 4 | 1 |
85,691 | 2.37659 | 1.42421 | 1.08306 | 3.9116 | 73.09 | -0.2617 | 0.009 | 0.2706 | 1,147.812 | 0.135303 | -417.973135 | -417.96457 | -417.963626 | -418.006594 | 31.585 | CC1NC(C#N)C11CO1 | CC1NC(C#N)C12CO2 | false | CCC1CC(C)C12CC2 | C1NCC12CO2 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
3,748 | 7.26739 | 2.20846 | 1.71487 | 2.2355 | 56.3 | -0.2089 | 0.0214 | 0.2303 | 703.3451 | 0.104548 | -336.845442 | -336.838983 | -336.838039 | -336.875644 | 23.247 | CN1C=NC(N)=N1 | Cn1cnc(N)n1 | false | CC1CCC(C)C1 | c1nc[nH]n1 | 98.109 | 25.4154 | -0.6027 | 4 | 1 |
13,090 | 4.31889 | 1.16292 | 1.00442 | 3.1302 | 72.86 | -0.22 | -0.0213 | 0.1988 | 1,188.0966 | 0.163909 | -365.045464 | -365.036793 | -365.035848 | -365.079341 | 31.003 | CC1CCN1CC=O | CC1CCN1CC=O | true | CCCC1CCC1C | C1CNC1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
78,077 | 2.12913 | 1.81615 | 1.61873 | 3.4566 | 68.26 | -0.2568 | -0.0409 | 0.2159 | 940.5164 | 0.135814 | -458.937667 | -458.929768 | -458.928823 | -458.969891 | 30.48 | OC1C2C(C=O)C2C1O | O=CC1C2C(O)C(O)C12 | false | CCC1C2C(C)C(C)C12 | C1CC2CC12 | 128.127 | 28.5476 | -1.2171 | 3 | 2 |
106,754 | 2.20304 | 1.63366 | 1.13655 | 2.0649 | 78.79 | -0.2301 | 0.0193 | 0.2494 | 1,147.3866 | 0.157666 | -419.159464 | -419.150158 | -419.149214 | -419.19341 | 34.576 | COC12CC1(C)NC2=N | COC12CC1(C)NC2=N | true | CCC12CC1(C)CC2C | N=C1NC2CC12 | 126.159 | 33.6244 | 0.11447 | 2 | 2 |
23,147 | 1.97417 | 1.13743 | 0.7942 | 1.3579 | 83.62 | -0.2311 | 0.0029 | 0.2341 | 1,504.1016 | 0.181583 | -420.3412 | -420.331103 | -420.330159 | -420.376931 | 36.731 | CCCC(=NO)C1CN1 | CCCC(=NO)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 128.175 | 35.9202 | 0.5885 | 3 | 2 |
19,114 | 4.47393 | 2.19981 | 2.13645 | 1.6766 | 65.69 | -0.2345 | 0.0796 | 0.3141 | 702.534 | 0.132528 | -346.524532 | -346.518852 | -346.517908 | -346.553932 | 24.116 | OC1C2C3C4C3C2C14 | OC1C2C3C1C1C2C31 | false | CC1C2C3C1C1C2C31 | C1C2C3C1C1C2C31 | 108.14 | 26.9468 | 0.0989 | 1 | 1 |
43,686 | 2.46678 | 1.47996 | 1.18597 | 3.9249 | 76.35 | -0.245 | -0.0375 | 0.2075 | 1,077.8418 | 0.125235 | -400.757004 | -400.749038 | -400.748094 | -400.789653 | 30.446 | O=C1NC(CC=C1)C#C | C#CC1CC=CC(=O)N1 | false | CCC1CCCC(C)C1 | O=C1C=CCCN1 | 121.139 | 34.5207 | 0.0643 | 1 | 1 |
72,156 | 2.71944 | 1.95807 | 1.81446 | 0.2689 | 73.17 | -0.2328 | 0.0935 | 0.3263 | 883.318 | 0.162181 | -423.024406 | -423.017891 | -423.016947 | -423.054826 | 28.113 | CC12CC3OC1CC3O2 | CC12CC3OC1CC3O2 | true | CC12CC3CC1CC3C2 | C1C2OC3CC2OC13 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
76,088 | 2.29467 | 1.24349 | 0.99767 | 4.1116 | 84.32 | -0.2655 | 0.0322 | 0.2977 | 1,286.6275 | 0.170705 | -366.007152 | -365.99786 | -365.996916 | -366.041825 | 34.262 | CC1C(C#N)C1C1CC1 | CC1C(C#N)C1C1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CC1 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
55,653 | 2.53041 | 1.09428 | 0.92074 | 1.6938 | 75.76 | -0.2474 | -0.0187 | 0.2287 | 1,337.0868 | 0.167177 | -440.340582 | -440.32966 | -440.328716 | -440.377825 | 38.656 | CC(C)(CC(N)=O)C=O | CC(C)(C=O)CC(N)=O | false | CCC(C)(C)CC(C)C | 129.159 | 33.6564 | 0.0869 | 2 | 1 | |
64,425 | 2.42428 | 1.69964 | 1.3219 | 2.1343 | 74.03 | -0.2465 | 0.0663 | 0.3127 | 1,044.3431 | 0.17216 | -440.265637 | -440.25736 | -440.256416 | -440.297899 | 33.129 | CC1(O)COCC2NC12 | CC1(O)COCC2NC21 | false | CC1(C)CCCC2CC21 | C1CC2NC2CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
65,016 | 1.9637 | 1.7238 | 1.07824 | 2.3409 | 74.07 | -0.2543 | -0.0441 | 0.2102 | 1,128.625 | 0.132372 | -421.780946 | -421.77178 | -421.770836 | -421.814892 | 34.286 | OC1(CC1)C(C=O)C#C | C#CC(C=O)C1(O)CC1 | false | CCC(CC)C1(C)CC1 | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
83,408 | 2.70363 | 1.3347 | 1.14931 | 2.5935 | 72.9 | -0.2414 | 0.0229 | 0.2643 | 1,127.8633 | 0.14769 | -439.088572 | -439.079747 | -439.078802 | -439.121996 | 33.422 | NC(=O)C12CCC1C2O | NC(=O)C12CCC1C2O | true | CC(C)C12CCC1C2C | C1CC2CC12 | 127.143 | 30.3582 | -0.7574 | 2 | 2 |
33,668 | 3.23575 | 1.46279 | 1.38015 | 0.4288 | 75.7 | -0.2192 | 0.0309 | 0.2501 | 981.638 | 0.125567 | -400.663984 | -400.65698 | -400.656036 | -400.695256 | 28.163 | C#CC12C3NC1COC23 | C#CC12C3COC1C2N3 | false | CCC12C3CCC1C2C3 | C1OC2C3NC1C32 | 121.139 | 31.7177 | -0.6412 | 2 | 1 |
38,981 | 2.94897 | 1.65289 | 1.22115 | 2.1533 | 78.46 | -0.2393 | 0.0894 | 0.3287 | 1,049.2196 | 0.174272 | -403.111986 | -403.104806 | -403.103862 | -403.143343 | 29.539 | C1C2NC22COCCC12 | C1CC2CC3NC23CO1 | false | C1CCC23CC2CC3C1 | C1CC2CC3NC23CO1 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
41,623 | 3.46302 | 1.67131 | 1.40475 | 1.3155 | 72.93 | -0.2313 | 0.0176 | 0.2489 | 936.9252 | 0.139523 | -417.96027 | -417.953742 | -417.952797 | -417.991118 | 26.341 | C1NC2=NC3COC3C12 | C1OC2C1N=C1NCC12 | false | C1CC2C1CC1CCC12 | C1OC2C1N=C1NCC12 | 124.143 | 32.4557 | -0.6147 | 3 | 1 |
113,000 | 2.05364 | 1.42926 | 1.15985 | 4.1859 | 71.46 | -0.2495 | -0.0384 | 0.2111 | 1,165.0142 | 0.15737 | -460.144482 | -460.135026 | -460.134082 | -460.179278 | 33.932 | CC1C(CO)OC1C=O | CC1C(C=O)OC1CO | false | CCC1CC(CC)C1C | C1COC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
85,527 | 2.40636 | 1.67449 | 1.13454 | 3.8182 | 75.87 | -0.2225 | 0.0267 | 0.2492 | 1,103.2383 | 0.161177 | -419.224362 | -419.216233 | -419.215289 | -419.256986 | 31.567 | CC1NC(=O)CN2CC12 | CC1NC(=O)CN2CC12 | true | CC1CC(C)C2CC2C1 | O=C1CN2CC2CN1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
78,219 | 2.16771 | 1.53868 | 1.4295 | 1.7299 | 82.11 | -0.2235 | 0.0606 | 0.2841 | 1,108.1784 | 0.192728 | -404.303918 | -404.294275 | -404.293331 | -404.337286 | 37.597 | CC1C2C(O)C(C)(C)N12 | CC1C2C(O)C(C)(C)N12 | true | CC1C2C(C)C(C)(C)C12 | C1CN2CC12 | 127.187 | 35.1748 | 0.2122 | 2 | 1 |
99,452 | 3.26236 | 0.71668 | 0.60644 | 4.2982 | 78.03 | -0.2689 | -0.0798 | 0.1891 | 1,751.8427 | 0.110287 | -416.770043 | -416.760033 | -416.759088 | -416.806928 | 32.87 | CNC(C#N)C#CC=O | CNC(C#N)C#CC=O | true | CCCCC(CC)CC | 122.127 | 32.3007 | -0.69972 | 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 |
125,357 | 3.04933 | 1.07313 | 0.85094 | 3.4896 | 74.3 | -0.2475 | 0.0018 | 0.2493 | 1,344.8318 | 0.148062 | -435.265364 | -435.256226 | -435.255282 | -435.300216 | 32.195 | CC1=CN=NN1CCO | Cc1cnnn1CCO | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.147 | 31.8448 | -0.42118 | 4 | 1 |
116,321 | 2.93427 | 1.29674 | 1.00079 | 2.4375 | 82.39 | -0.2394 | 0.0704 | 0.3097 | 1,266.1432 | 0.196175 | -404.33567 | -404.327041 | -404.326097 | -404.368943 | 33.522 | CCC1OCCC2NC12 | CCC1OCCC2NC21 | false | CCC1CCCC2CC12 | C1CC2NC2CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
74,888 | 2.87049 | 1.62218 | 1.1367 | 4.4458 | 75.8 | -0.2516 | -0.0412 | 0.2104 | 1,069.8465 | 0.13654 | -421.863106 | -421.855342 | -421.854398 | -421.895373 | 29.86 | CC1=CC2CC2OC1=O | CC1=CC2CC2OC1=O | true | CC1CC2CC2CC1C | O=C1C=CC2CC2O1 | 124.139 | 31.744 | 0.878 | 2 | 0 |
53,887 | 4.09668 | 0.8024 | 0.6737 | 5.1671 | 64.69 | -0.2547 | -0.0827 | 0.172 | 1,547.0652 | 0.110895 | -491.154307 | -491.144741 | -491.143797 | -491.190793 | 32.622 | NC(=O)C(=O)CNC=O | NC(=O)C(=O)CNC=O | true | CCCCC(C)C(C)C | 130.103 | 28.2681 | -2.2132 | 3 | 2 | |
33,724 | 6.24379 | 0.96164 | 0.96095 | 2.8674 | 70.19 | -0.2936 | -0.0452 | 0.2483 | 1,170.6301 | 0.088896 | -415.551869 | -415.54448 | -415.543536 | -415.583884 | 27.453 | N#CC12CC(C1)(O2)C#N | N#CC12CC(C#N)(C1)O2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1O2 | 120.111 | 27.007 | 0.33516 | 3 | 0 |
92,369 | 2.36205 | 1.88918 | 1.3719 | 2.5397 | 76.6 | -0.2457 | 0.0772 | 0.3229 | 1,028.4323 | 0.18391 | -424.246862 | -424.238827 | -424.237882 | -424.27878 | 32.541 | CC1OC2CC1(C)CO2 | CC1OC2CC1(C)CO2 | true | CC1CC2CCC1(C)C2 | C1OC2CC1CO2 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
32,273 | 2.99407 | 1.48303 | 1.04029 | 1.3012 | 76.1 | -0.2201 | -0.0364 | 0.1837 | 1,103.2035 | 0.127164 | -434.119812 | -434.112103 | -434.111159 | -434.151949 | 29.788 | NC1=NC=CN=C1CO | Nc1nccnc1CO | false | CCC1CCCCC1C | c1cnccn1 | 125.131 | 32.3672 | -0.4489 | 4 | 2 |
75,978 | 2.47909 | 1.62142 | 1.29753 | 2.8643 | 57.84 | -0.2828 | -0.0377 | 0.2451 | 975.946 | 0.102274 | -511.010028 | -511.002314 | -511.00137 | -511.04256 | 28.052 | NC1C(=O)OCOC1=O | NC1C(=O)OCOC1=O | true | CC1CCCC(C)C1C | O=C1CC(=O)OCO1 | 131.087 | 25.0264 | -1.6288 | 5 | 1 |
116,504 | 2.7568 | 1.19042 | 0.91758 | 1.7255 | 82.34 | -0.2487 | 0.0819 | 0.3306 | 1,359.5029 | 0.206806 | -425.429815 | -425.420357 | -425.419413 | -425.464735 | 35.196 | COC1CCCCCO1 | COC1CCCCCO1 | true | CCC1CCCCCC1 | C1CCCOCC1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
97,543 | 3.00337 | 0.72505 | 0.69011 | 2.5876 | 82.68 | -0.2435 | -0.0263 | 0.2172 | 1,717.4727 | 0.154556 | -423.001816 | -422.990618 | -422.989673 | -423.039777 | 38.219 | CC(C)(C=O)C#CCO | CC(C)(C#CCO)C=O | false | CCCCC(C)(C)CC | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
9,929 | 3.04632 | 1.54085 | 1.39749 | 3.9382 | 70.11 | -0.2704 | 0.0159 | 0.2863 | 984.5389 | 0.140223 | -363.865813 | -363.856801 | -363.855857 | -363.898985 | 32.445 | CC1C(C)C1(O)C#N | CC1C(C)C1(O)C#N | true | CCC1(C)C(C)C1C | C1CC1 | 111.144 | 28.8908 | 0.52688 | 2 | 1 |
51,708 | 2.98526 | 1.19255 | 0.95615 | 5.2641 | 68.78 | -0.2465 | -0.0374 | 0.2092 | 1,213.5334 | 0.137168 | -455.205751 | -455.197459 | -455.196515 | -455.239264 | 30.427 | O=CCC1CNC(=O)N1 | O=CCC1CNC(=O)N1 | true | CCCC1CCC(C)C1 | O=C1NCCN1 | 128.131 | 31.0034 | -0.7432 | 2 | 2 |
106,786 | 2.66737 | 1.52452 | 1.15372 | 0.8717 | 79.67 | -0.2218 | 0.0138 | 0.2356 | 1,119.0184 | 0.17113 | -403.130522 | -403.121744 | -403.1208 | -403.163589 | 34.122 | CC12CC=CC1(CO)N2 | CC12CC=CC1(CO)N2 | true | CCC12CCCC1(C)C2 | C1=CC2NC2C1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
65,883 | 4.09335 | 0.75098 | 0.7093 | 5.6201 | 92.25 | -0.2755 | -0.0363 | 0.2392 | 1,611.1196 | 0.147443 | -364.799214 | -364.790161 | -364.789217 | -364.833406 | 33.269 | CC1(CCC1)C#CC#N | CC1(C#CC#N)CCC1 | false | CCCCC1(C)CCC1 | C1CCC1 | 119.167 | 35.347 | 1.70358 | 1 | 0 |
100,728 | 2.57486 | 0.98896 | 0.83832 | 3.5212 | 82.64 | -0.2368 | -0.0062 | 0.2306 | 1,511.1032 | 0.201892 | -425.455841 | -425.444355 | -425.443411 | -425.492786 | 41.109 | CCC(O)C(C)C(C)=O | CCC(O)C(C)C(C)=O | true | CCC(C)C(C)C(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
62,113 | 3.91629 | 0.71457 | 0.63427 | 2.5757 | 78.76 | -0.2617 | 0.0219 | 0.2836 | 1,750.2785 | 0.16876 | -440.25815 | -440.247935 | -440.246991 | -440.295595 | 35.099 | CC(COC=N)C1CO1 | CC(COC=N)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 129.159 | 33.6397 | 0.64497 | 3 | 1 |
54,021 | 2.17137 | 1.64339 | 1.01458 | 0.8909 | 70.06 | -0.2432 | -0.0105 | 0.2327 | 1,135.1498 | 0.125758 | -467.436301 | -467.427276 | -467.426332 | -467.470221 | 33.396 | NC(=N)N(C=N)C(N)=O | N=CN(C(=N)N)C(N)=O | false | CCC(C(C)C)C(C)C | 129.123 | 32.1202 | -1.13236 | 3 | 4 | |
127,598 | 2.10292 | 1.68671 | 0.99654 | 2.1399 | 76.75 | -0.1957 | 0.0137 | 0.2094 | 1,180.1477 | 0.148624 | -435.273592 | -435.264135 | -435.263191 | -435.307987 | 33.909 | CN1N=CC(N)=C1CO | Cn1ncc(N)c1CO | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 127.147 | 33.5432 | -0.5054 | 4 | 2 |
78,450 | 4.02155 | 1.19513 | 1.12799 | 2.0055 | 74.26 | -0.2518 | 0.0815 | 0.3334 | 1,148.1877 | 0.16043 | -422.96948 | -422.962028 | -422.961084 | -423.000921 | 30.724 | CC1C2C1C1OC2C1O | CC1C2C3OC(C3O)C12 | false | CC1C2CC1C1C(C)C21 | C1C2OC1C1CC21 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
49,753 | 3.52042 | 1.33437 | 1.17894 | 3.3079 | 73.19 | -0.2361 | -0.0387 | 0.1974 | 1,060.497 | 0.136884 | -421.813362 | -421.806064 | -421.80512 | -421.845566 | 28.22 | O=CC1C=CC2CC1O2 | O=CC1C=CC2CC1O2 | true | CCC1CCC2CC1C2 | C1=CC2CC(C1)O2 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
87,063 | 2.51967 | 1.37176 | 1.11128 | 2.1034 | 77.98 | -0.2355 | 0.0192 | 0.2547 | 1,157.6104 | 0.147434 | -398.085728 | -398.076708 | -398.075764 | -398.119534 | 33.462 | NC1CC1(C#N)N1CC1 | N#CC1(N2CC2)CC1N | false | CCC1(C2CC2)CC1C | C1CC1N1CC1 | 123.159 | 32.5094 | -0.70462 | 3 | 1 |
33,167 | 3.03757 | 1.05398 | 0.84081 | 4.2061 | 85.15 | -0.2094 | 0.036 | 0.2454 | 1,434.8293 | 0.183488 | -383.322161 | -383.312644 | -383.3117 | -383.357207 | 34.421 | CCCN1C=NC=C1C | CCCn1cncc1C | false | CCCC1CCCC1C | c1c[nH]cn1 | 124.187 | 37.255 | 1.60152 | 2 | 0 |
69,324 | 2.82783 | 1.34964 | 1.27315 | 1.2805 | 77.85 | -0.2273 | 0.0688 | 0.2961 | 1,128.6062 | 0.181035 | -424.22223 | -424.213096 | -424.212152 | -424.25524 | 36.038 | CC12CC1C(C)(O)CO2 | CC1(O)COC2(C)CC12 | false | CC1(C)CCC2(C)CC12 | C1CC2CC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
25,089 | 3.38268 | 1.66118 | 1.13415 | 4.904 | 63.13 | -0.2055 | 0.0415 | 0.247 | 985.8409 | 0.103343 | -473.861764 | -473.854914 | -473.85397 | -473.893398 | 25.514 | O=C1OC=C2OCCN12 | O=c1occ2n1CCO2 | false | CC1CCC2CCCC12 | O=c1occ2n1CCO2 | 127.099 | 28.463 | -0.1663 | 4 | 0 |
29,698 | 2.37147 | 1.52006 | 0.94625 | 1.4371 | 88.71 | -0.172 | 0.059 | 0.231 | 1,282.9684 | 0.181932 | -383.314782 | -383.304282 | -383.303338 | -383.35029 | 37.646 | CN1C(N)=CC(C)=C1C | Cc1cc(N)n(C)c1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 124.187 | 39.2994 | 1.22414 | 2 | 1 |
11,668 | 3.59176 | 1.6396 | 1.40422 | 2.2689 | 67.95 | -0.2416 | 0.0742 | 0.3159 | 950.9356 | 0.152957 | -384.869292 | -384.861394 | -384.86045 | -384.901408 | 30.053 | CC1C2CC1(CO)O2 | CC1C2CC1(CO)O2 | true | CCC12CC(C1)C2C | C1C2CC1O2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
99,408 | 2.09283 | 1.38657 | 1.08057 | 2.4506 | 82.99 | -0.2248 | 0.0392 | 0.264 | 1,263.6898 | 0.180226 | -420.381867 | -420.371289 | -420.370345 | -420.418127 | 36.93 | COC(=NC)N1CC1C | CN=C(OC)N1CC1C | false | CCC(CC)C1CC1C | C1CN1 | 128.175 | 36.536 | 0.3227 | 2 | 0 |
56,061 | 5.27465 | 0.71316 | 0.63441 | 4.0241 | 71.8 | -0.2555 | -0.0112 | 0.2443 | 1,644.5531 | 0.112335 | -450.170155 | -450.160719 | -450.159775 | -450.205679 | 32.576 | NC(=O)NC=NCC#N | N#CCN=CNC(N)=O | false | CCCCCCC(C)C | 126.119 | 31.6911 | -0.79342 | 3 | 2 | |
120,306 | 2.82617 | 1.12485 | 1.0189 | 1.4575 | 79.62 | -0.2213 | 0.0747 | 0.2961 | 1,317.8099 | 0.180447 | -424.179507 | -424.169901 | -424.168957 | -424.214462 | 35.1 | CCOC1C2COC12C | CCOC1C2COC21C | false | CCCC1C2CCC12C | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
79,171 | 2.88146 | 1.91724 | 1.41384 | 4.7381 | 71.71 | -0.222 | 0.0279 | 0.2498 | 933.9726 | 0.137877 | -417.986021 | -417.978767 | -417.977822 | -418.017806 | 27.972 | CN1C2C3CN(C23)C1=O | CN1C(=O)N2CC3C1C32 | false | CC1C(C)C2C3CC1C32 | O=C1NC2C3CN1C32 | 124.143 | 30.931 | -0.2656 | 1 | 0 |
46,064 | 3.344 | 1.12738 | 1.0938 | 1.9419 | 74.64 | -0.2466 | -0.0253 | 0.2213 | 1,194.4535 | 0.159135 | -423.032568 | -423.024174 | -423.023229 | -423.066741 | 31.32 | O=C1COC(C1)C1CC1 | O=C1COC(C2CC2)C1 | false | CC1CCC(C2CC2)C1 | O=C1COC(C2CC2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
62,801 | 2.51956 | 1.50611 | 1.20465 | 3.1058 | 79.47 | -0.2317 | -0.026 | 0.2058 | 1,118.0767 | 0.168975 | -403.111783 | -403.102761 | -403.101816 | -403.145095 | 34.266 | CC1(C)C2CC(C=O)N12 | CC1(C)C2CC(C=O)N21 | false | CCC1CC2C1C2(C)C | C1CN2CC12 | 125.171 | 34.175 | 0.4204 | 2 | 0 |
122,868 | 5.85815 | 0.50366 | 0.48964 | 3.5645 | 74.28 | -0.2432 | 0.0284 | 0.2717 | 2,210.8352 | 0.168409 | -477.432112 | -477.42073 | -477.419786 | -477.471473 | 37.945 | OCCCNC(=O)CO | O=C(CO)NCCCO | false | CCCCCC(C)CC | 133.147 | 31.7983 | -1.5227 | 3 | 3 | |
45,825 | 2.33703 | 2.0628 | 1.23589 | 1.0306 | 73.37 | -0.2494 | -0.0245 | 0.2249 | 992.1147 | 0.139403 | -418.048297 | -418.041099 | -418.040155 | -418.080394 | 27.862 | O=C1NC=NC2CCC12 | O=C1NC=NC2CCC12 | true | CC1CCCC2CCC12 | O=C1NC=NC2CCC12 | 124.143 | 33.1467 | -0.0769 | 2 | 1 |
18,196 | 4.30183 | 1.73634 | 1.43235 | 1.8029 | 69.95 | -0.2569 | 0.0375 | 0.2943 | 883.4673 | 0.130906 | -346.555801 | -346.548822 | -346.547878 | -346.586868 | 27.156 | C#CC1OCC2CC12 | C#CC1OCC2CC21 | false | CCC1CCC2CC12 | C1OCC2CC12 | 108.14 | 30.17 | 0.6545 | 1 | 0 |
101,439 | 2.60435 | 1.02425 | 0.85317 | 1.6105 | 89.11 | -0.2396 | 0.0769 | 0.3165 | 1,516.9117 | 0.227699 | -389.485513 | -389.474796 | -389.473851 | -389.521486 | 39.382 | CCC(C)C1OCC1C | CCC(C)C1OCC1C | true | CCC(C)C1CCC1C | C1COC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
131,389 | 3.12551 | 1.09575 | 0.8684 | 2.9507 | 68.47 | -0.2276 | -0.017 | 0.2106 | 1,264.5484 | 0.112819 | -453.974752 | -453.966334 | -453.96539 | -454.009796 | 29.872 | OC1=NNC=C1CC=O | O=CCc1c[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.115 | 30.0205 | -0.1433 | 3 | 2 |
109,645 | 2.02758 | 1.38057 | 1.0443 | 4.0426 | 70.84 | -0.2418 | -0.0007 | 0.2411 | 1,192.2127 | 0.135096 | -455.11759 | -455.107916 | -455.106971 | -455.15213 | 35.12 | NC1C(CO)C1(O)C#N | N#CC1(O)C(N)C1CO | false | CCC1C(C)C1(C)CC | C1CC1 | 128.131 | 29.114 | -1.80952 | 4 | 3 |
127,223 | 3.13923 | 1.27282 | 0.91083 | 6.2392 | 73.21 | -0.2414 | -0.0178 | 0.2236 | 1,198.474 | 0.102358 | -432.908812 | -432.900684 | -432.89974 | -432.941948 | 29.08 | CN1C=C(C#N)C(O)=N1 | Cn1cc(C#N)c(O)n1 | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 123.115 | 29.5878 | -0.00262 | 4 | 1 |
47,515 | 2.56866 | 1.75967 | 1.29074 | 3.2057 | 80.01 | -0.2513 | 0.0217 | 0.273 | 1,036.2529 | 0.174699 | -403.152839 | -403.145466 | -403.144522 | -403.184484 | 30.011 | N=C1OCCC2CC1C2 | N=C1OCCC2CC1C2 | true | CC1CCCC2CC1C2 | N=C1OCCC2CC1C2 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
29,867 | 3.29176 | 1.41028 | 0.99349 | 5.1184 | 79.49 | -0.1991 | -0.0119 | 0.1873 | 1,143.1041 | 0.126779 | -434.110519 | -434.102712 | -434.101767 | -434.142907 | 29.527 | CN1C=NC(=N)C(O)=C1 | Cn1cnc(=N)c(O)c1 | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]cn1 | 125.131 | 30.7275 | -0.39483 | 4 | 2 |
70,145 | 2.88546 | 1.62461 | 1.23983 | 1.5053 | 82.04 | -0.2296 | 0.0029 | 0.2325 | 1,061.9295 | 0.15998 | -385.883316 | -385.875419 | -385.874474 | -385.915108 | 31.729 | CC12OC1C=CCC=C2 | CC12C=CCC=CC1O2 | false | CC12CCCCCC1C2 | C1=CC2OC2C=CC1 | 122.167 | 36.175 | 1.66 | 1 | 0 |
43,760 | 3.45363 | 1.14049 | 1.01182 | 3.589 | 81.1 | -0.2378 | -0.005 | 0.2328 | 1,225.445 | 0.159203 | -385.868928 | -385.860871 | -385.859927 | -385.901956 | 31.454 | O=C1CC2(CC12)C1CC1 | O=C1CC2(C3CC3)CC12 | false | CC1CC2(C3CC3)CC12 | O=C1CC2(C3CC3)CC12 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
82,684 | 2.7971 | 1.62739 | 1.24505 | 4.2165 | 73.94 | -0.2549 | 0.0097 | 0.2647 | 1,004.0352 | 0.126196 | -396.86554 | -396.858106 | -396.857162 | -396.897326 | 28.906 | NC1C2CN3C2C13C#N | N#CC12C(N)C3CN1C32 | false | CCC12C(C)C3CC1C32 | C1C2CN3C1C23 | 121.143 | 30.3034 | -1.09632 | 3 | 1 |
19,663 | 4.35649 | 2.09097 | 1.96332 | 1.1139 | 66.84 | -0.2288 | 0.064 | 0.2928 | 748.2981 | 0.145335 | -363.802955 | -363.796978 | -363.796034 | -363.832652 | 24.939 | OC1C2CC3CN2C13 | OC1C2CC3CN2C31 | false | CC1C2CC3CC2C31 | C1C2CN3C1CC23 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
64,856 | 3.52196 | 0.97713 | 0.87437 | 4.2145 | 74.68 | -0.2877 | -0.0047 | 0.283 | 1,300.5011 | 0.125331 | -396.941472 | -396.932919 | -396.931974 | -396.974885 | 31.596 | NC1(CC(C1)C#N)C#N | N#CC1CC(N)(C#N)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 121.143 | 30.8684 | 0.14106 | 3 | 1 |
11,316 | 5.3084 | 1.22212 | 1.0404 | 3.4392 | 69.78 | -0.2508 | -0.0595 | 0.1914 | 1,086.8755 | 0.130347 | -383.763012 | -383.755261 | -383.754317 | -383.795366 | 28.161 | OC1CCC(C=O)=C1 | O=CC1=CC(O)CC1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 112.128 | 29.3878 | 0.2664 | 2 | 1 |
21,023 | 7.0763 | 1.33847 | 1.13364 | 6.2485 | 63.34 | -0.2541 | -0.0543 | 0.1998 | 985.2026 | 0.096669 | -394.813255 | -394.806138 | -394.805194 | -394.845186 | 24.289 | CN1C=NC(C=O)=N1 | Cn1cnc(C=O)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 111.104 | 26.3905 | -0.3724 | 4 | 0 |
75,319 | 2.37406 | 1.61479 | 1.12431 | 2.8376 | 82.38 | -0.2292 | -0.0216 | 0.2076 | 1,127.1611 | 0.158784 | -385.911218 | -385.902719 | -385.901774 | -385.94418 | 32.295 | CC1=CCC2CC12C=O | CC1=CCC2CC12C=O | true | CCC12CC1CCC2C | C1=CC2CC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
109,767 | 2.2453 | 1.05826 | 0.84148 | 0.0998 | 96.48 | -0.2565 | 0.0753 | 0.3317 | 1,573.1059 | 0.250193 | -353.559995 | -353.548423 | -353.547479 | -353.59661 | 42.813 | CCC1C(C)C1C(C)C | CCC1C(C)C1C(C)C | true | CCC1C(C)C1C(C)C | C1CC1 | 126.243 | 41.273 | 2.9345 | 0 | 0 |
131,269 | 3.37205 | 1.16985 | 0.87358 | 3.3156 | 67.68 | -0.2166 | 0.0017 | 0.2183 | 1,232.1947 | 0.101661 | -470.007131 | -469.998875 | -469.997931 | -470.040809 | 29.458 | OC1=CNN=C1OC=N | N=COc1n[nH]cc1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 127.103 | 29.6642 | 0.10117 | 4 | 3 |
46,177 | 1.89757 | 1.66898 | 1.32198 | 5.0047 | 65.5 | -0.299 | -0.0822 | 0.2168 | 1,006.6085 | 0.076474 | -431.659634 | -431.651503 | -431.650558 | -431.692841 | 28.378 | O=C1CNC1(C#N)C#N | N#CC1(C#N)NCC1=O | false | CCC1(CC)CCC1C | O=C1CNC1 | 121.099 | 26.9667 | -1.05534 | 4 | 1 |
79,371 | 3.32923 | 1.36668 | 1.10543 | 2.1611 | 79.74 | -0.2345 | 0.0125 | 0.247 | 1,116.1638 | 0.133955 | -384.561883 | -384.554031 | -384.553087 | -384.594016 | 30.942 | CC1C2C3OC2(C#C)C13 | C#CC12OC3C1C(C)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3OC2C13 | 120.151 | 32.581 | 0.6529 | 1 | 0 |
33,859 | 4.06128 | 1.30333 | 1.16634 | 4.946 | 76.4 | -0.2382 | 0.0227 | 0.2609 | 1,061.6996 | 0.138298 | -380.849549 | -380.842341 | -380.841397 | -380.880989 | 29.073 | N#CC12CC1C1CC1N2 | N#CC12CC1C1CC1N2 | true | CCC12CC3CC3C1C2 | C1C2NC3CC3C12 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
95,494 | 2.04652 | 1.51957 | 0.91348 | 1.5357 | 88.84 | -0.2139 | -0.024 | 0.1899 | 1,310.8505 | 0.1833 | -387.107329 | -387.098288 | -387.097343 | -387.141268 | 34.856 | CC1=CC(O)CCC=C1 | CC1=CC(O)CCC=C1 | true | CC1CCCCC(C)C1 | C1=CCCCC=C1 | 124.183 | 38.1378 | 1.6436 | 1 | 1 |
8,658 | 2.27432 | 1.82786 | 1.46656 | 3.3235 | 61.9 | -0.2802 | -0.0609 | 0.2193 | 942.0222 | 0.115152 | -399.813786 | -399.804576 | -399.803632 | -399.847923 | 31.565 | CCC(O)(C=O)C#N | CCC(O)(C#N)C=O | false | CCC(C)(CC)CC | 113.116 | 26.9178 | -0.15002 | 3 | 1 | |
46,515 | 3.97552 | 1.16863 | 1.01719 | 3.0369 | 68.02 | -0.2671 | 0.0086 | 0.2756 | 1,153.4974 | 0.136691 | -458.982395 | -458.974729 | -458.973785 | -459.015141 | 29.215 | O=C1CCC2(CO2)CO1 | O=C1CCC2(CO1)CO2 | false | CC1CCC2(CC1)CC2 | O=C1CCC2(CO1)CO2 | 128.127 | 28.876 | 0.0924 | 3 | 0 |
34,996 | 2.74092 | 1.64021 | 1.411 | 3.7394 | 74.91 | -0.2347 | 0.0156 | 0.2503 | 967.4473 | 0.138704 | -380.841211 | -380.834153 | -380.833208 | -380.872684 | 27.994 | N#CC1C2CN3CC3C12 | N#CC1C2CN3CC3C12 | true | CCC1C2CC3CC3C12 | C1C2CN3CC3C12 | 120.155 | 31.444 | 0.06998 | 2 | 0 |
90,834 | 3.07048 | 1.84848 | 1.42095 | 1.6209 | 82.05 | -0.2141 | 0.0806 | 0.2947 | 973.5934 | 0.173056 | -365.908699 | -365.901773 | -365.900829 | -365.939592 | 29.156 | CC1CN2C3C4CC13C24 | CC1CN2C3C4CC13C42 | false | CC1CC2C3C4CC13C24 | C1CC23CC4C2N1C43 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
103,879 | 2.33137 | 1.25375 | 1.00559 | 0.9263 | 88.16 | -0.2246 | 0.0396 | 0.2642 | 1,307.4958 | 0.191173 | -367.150287 | -367.139845 | -367.138901 | -367.185429 | 39.06 | CCC1(C)CN1CC#C | C#CCN1CC1(C)CC | false | CCCC1CC1(C)CC | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
72,424 | 2.82005 | 1.58299 | 1.32546 | 3.7282 | 74.55 | -0.2274 | -0.0183 | 0.2091 | 1,026.2738 | 0.160302 | -423.058928 | -423.051273 | -423.050329 | -423.090691 | 30.718 | CC12COC(C1)C(=O)C2 | CC12COC(C1)C(=O)C2 | true | CC1CC2(C)CCC1C2 | O=C1CC2COC1C2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
110,603 | 3.60562 | 1.07986 | 1.03993 | 2.8809 | 74.99 | -0.2272 | 0.0582 | 0.2853 | 1,238.843 | 0.157387 | -422.939353 | -422.930614 | -422.929669 | -422.973232 | 33.377 | CC12OC1C1C(CO)C21 | CC12OC1C1C(CO)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1C1OC21 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
38,190 | 3.21358 | 1.81565 | 1.79676 | 1.9146 | 78.99 | -0.2298 | 0.0918 | 0.3216 | 876.6124 | 0.161736 | -385.776711 | -385.770534 | -385.76959 | -385.806657 | 27.641 | C12CC34CC(O3)C4(C1)C2 | C1C2CC3(C2)C2CC13O2 | false | C1C2CC3(C2)C2CC13C2 | C1C2CC3(C2)C2CC13O2 | 122.167 | 31.995 | 1.3278 | 1 | 0 |
127,601 | 3.32211 | 1.45622 | 1.01919 | 4.1325 | 79.35 | -0.2079 | -0.0473 | 0.1606 | 1,121.0729 | 0.126409 | -430.270026 | -430.261834 | -430.26089 | -430.302611 | 30.951 | CN1N=CC(N)=NC1=N | Cn1ncc(N)nc1=N | false | CC1CCC(C)C(C)C1 | N=c1nccn[nH]1 | 125.135 | 31.2701 | -1.12323 | 5 | 2 |
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