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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5,496 | 3.60154 | 1.93526 | 1.26063 | 5.928 | 67.64 | -0.202 | -0.0024 | 0.1996 | 883.307 | 0.098184 | -357.694958 | -357.687845 | -357.6869 | -357.726115 | 26.668 | NC1=CNC=C1C#N | N#Cc1c[nH]cc1N | false | CCC1CCCC1C | c1cc[nH]c1 | 107.116 | 29.9201 | 0.46858 | 2 | 2 |
25,643 | 6.42583 | 0.72237 | 0.65201 | 1.6304 | 89.55 | -0.1817 | 0.0068 | 0.1885 | 1,669.9615 | 0.123871 | -400.763669 | -400.754419 | -400.753474 | -400.799259 | 32.945 | CC#CC1=CC(O)=CN1 | CC#Cc1cc(O)c[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 121.139 | 35.0095 | 1.0917 | 1 | 2 |
55,336 | 2.12746 | 1.63799 | 1.17145 | 5.3105 | 70.87 | -0.258 | 0.0074 | 0.2654 | 1,074.119 | 0.124437 | -437.856866 | -437.848661 | -437.847717 | -437.889913 | 30.72 | [O-]C(=O)C1C[NH2+]C1C#C | C#CC1[NH2+]CC1C(=O)[O-] | false | CCC1CCC1C(C)C | C1C[NH2+]C1 | 125.127 | 27.9104 | -3.0687 | 2 | 1 |
107,043 | 3.97907 | 1.08423 | 0.96913 | 2.1839 | 76.58 | -0.2332 | 0.009 | 0.2422 | 1,240.347 | 0.159231 | -423.008604 | -422.9999 | -422.998956 | -423.04184 | 33.368 | OCC12CC1C(O)C=C2 | OCC12C=CC(O)C1C2 | false | CCC12CCC(C)C1C2 | C1=CC2CC2C1 | 126.155 | 32.7726 | -0.0843 | 2 | 2 |
65,379 | 2.91115 | 1.02646 | 0.92497 | 2.3867 | 82.3 | -0.2499 | -0.0319 | 0.218 | 1,361.505 | 0.169502 | -403.126561 | -403.117101 | -403.116157 | -403.161396 | 34.575 | CC1(NC1C1CC1)C=O | CC1(C=O)NC1C1CC1 | false | CCC1(C)CC1C1CC1 | C1CC1C1CN1 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
95,688 | 2.98762 | 1.23566 | 0.93958 | 4.3772 | 76.42 | -0.2323 | 0.0222 | 0.2546 | 1,267.9328 | 0.172273 | -440.324014 | -440.315272 | -440.314328 | -440.35746 | 33.302 | CC1CCNC(=O)CO1 | CC1CCNC(=O)CO1 | true | CC1CCCC(C)CC1 | O=C1COCCCN1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
133,127 | 2.54639 | 1.48811 | 0.94473 | 3.1048 | 70.32 | -0.2522 | -0.0243 | 0.2279 | 1,148.1061 | 0.113149 | -461.959463 | -461.951653 | -461.950708 | -461.992433 | 28.578 | OCC1=CC=NC=C1F | OCc1ccncc1F | false | CCC1CCCCC1C | c1ccncc1 | 127.118 | 30.1178 | 0.713 | 2 | 1 |
7,125 | 7.66594 | 0.9003 | 0.81396 | 5.965 | 66.27 | -0.2415 | -0.0123 | 0.2292 | 1,369.9905 | 0.12865 | -417.061632 | -417.052369 | -417.051425 | -417.097149 | 30.552 | COCC(=O)NC=N | COCC(=O)NC=N | true | CCCC(C)CCC | 116.12 | 28.8024 | -0.64393 | 3 | 2 | |
27,126 | 3.21147 | 1.19035 | 0.90811 | 3.9092 | 66.07 | -0.2077 | -0.0078 | 0.1999 | 1,205.4819 | 0.100619 | -473.855312 | -473.847134 | -473.84619 | -473.888966 | 29.227 | NC1=C(OC=O)OC=C1 | Nc1ccoc1OC=O | false | CCCC1CCCC1C | c1ccoc1 | 127.099 | 29.8124 | 0.397 | 4 | 1 |
83,941 | 2.24807 | 1.69728 | 1.48406 | 2.6512 | 73.86 | -0.2336 | -0.0186 | 0.2149 | 998.8908 | 0.161324 | -423.038762 | -423.030972 | -423.030028 | -423.070709 | 30.95 | OC1C2CCCC1C2=O | O=C1C2CCCC1C2O | false | CC1C2CCCC1C2C | O=C1C2CCCC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
48,346 | 2.57433 | 1.3405 | 1.02725 | 1.629 | 64.18 | -0.2634 | -0.0639 | 0.1995 | 1,118.8535 | 0.097879 | -473.851339 | -473.842673 | -473.841729 | -473.88577 | 30.015 | O=CC1(CC(=O)N1)C=O | O=CC1(C=O)CC(=O)N1 | false | CCC1(CC)CC(C)C1 | O=C1CCN1 | 127.099 | 27.6187 | -1.3571 | 3 | 1 |
128,697 | 2.4503 | 1.55815 | 0.95826 | 5.5195 | 67.86 | -0.2585 | -0.0465 | 0.212 | 1,132.5223 | 0.091074 | -448.93158 | -448.923805 | -448.92286 | -448.964404 | 27.266 | COC1=NNN=C1C#N | COc1n[nH]nc1C#N | false | CCC1CCCC1CC | c1cn[nH]n1 | 124.103 | 27.6497 | -0.31502 | 4 | 1 |
22,308 | 3.24084 | 1.08423 | 0.84481 | 1.2014 | 87.76 | -0.2215 | -0.027 | 0.1945 | 1,377.5008 | 0.171543 | -403.139917 | -403.131171 | -403.130227 | -403.173071 | 33.965 | CC1CC=CC(C1)=NO | CC1CC=CC(=NO)C1 | false | CCC1CCCC(C)C1 | N=C1C=CCCC1 | 125.171 | 36.7595 | 1.8027 | 2 | 1 |
19,350 | 5.55627 | 1.63104 | 1.49798 | 3.9405 | 62.67 | -0.2441 | -0.0446 | 0.1995 | 834.6494 | 0.105687 | -382.462239 | -382.455662 | -382.454717 | -382.493015 | 25.029 | O=CC12OC1C1CC21 | O=CC12OC1C1CC12 | false | CCC12CC1C1CC12 | C1C2C1C1OC21 | 110.112 | 25.265 | -0.0274 | 2 | 0 |
70,430 | 2.81435 | 1.52896 | 1.30388 | 0.7447 | 74.83 | -0.2348 | 0.0755 | 0.3102 | 1,052.9487 | 0.158008 | -422.976361 | -422.967995 | -422.967051 | -423.009426 | 31.743 | CC12OC1CC21CCO1 | CC12OC1CC21CCO1 | true | CC12CC1CC21CCC1 | C1CC2(CC3OC32)O1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
21,507 | 5.13792 | 1.76957 | 1.31624 | 1.7786 | 61.35 | -0.2571 | -0.0208 | 0.2363 | 854.7929 | 0.09793 | -394.845381 | -394.838574 | -394.83763 | -394.876643 | 24.847 | NC(=O)N1C=CC=N1 | NC(=O)n1cccn1 | false | CC(C)C1CCCC1 | c1cn[nH]c1 | 111.104 | 27.2084 | -0.1901 | 3 | 1 |
57,793 | 4.56677 | 0.61575 | 0.56623 | 1.8746 | 90.23 | -0.2447 | 0.0362 | 0.2809 | 2,005.146 | 0.181372 | -387.053089 | -387.042915 | -387.041971 | -387.090908 | 36.552 | CC(O)C#CC1CCC1 | CC(O)C#CC1CCC1 | true | CC(C)CCC1CCC1 | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
33,751 | 2.43824 | 1.65016 | 1.26653 | 1.9496 | 80.24 | -0.237 | 0.0126 | 0.2497 | 1,045.4977 | 0.134093 | -384.560537 | -384.552672 | -384.551728 | -384.592668 | 31.243 | C#CC12CC(O1)C21CC1 | C#CC12CC(O1)C21CC1 | true | CCC12CC(C1)C21CC1 | C1C2OC1C21CC1 | 120.151 | 32.721 | 0.9411 | 1 | 0 |
119,402 | 4.04103 | 1.00818 | 0.96203 | 1.572 | 78.64 | -0.239 | 0.0791 | 0.3181 | 1,330.3908 | 0.182772 | -424.197587 | -424.189055 | -424.188111 | -424.231342 | 32.81 | CCOC12CC(C1)OC2 | CCOC12COC(C1)C2 | false | CCCC12CCC(C1)C2 | C1OC2CC1C2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
4,380 | 3.80777 | 2.03892 | 1.32789 | 2.6595 | 60.3 | -0.2324 | -0.0396 | 0.1928 | 830.1282 | 0.086207 | -414.725756 | -414.719684 | -414.71874 | -414.755847 | 23.565 | OC1=CN=CC(O)=N1 | Oc1cncc(O)n1 | false | CC1CCCC(C)C1 | c1cnccn1 | 112.088 | 25.3616 | -0.1122 | 4 | 2 |
56,469 | 2.72243 | 1.06424 | 0.82733 | 3.6806 | 69.13 | -0.2931 | -0.0467 | 0.2463 | 1,357.3161 | 0.110556 | -453.987935 | -453.978462 | -453.977518 | -454.023728 | 31.896 | CC(C#N)C(=O)OC=N | CC(C#N)C(=O)OC=N | true | CCCC(C)C(C)CC | 126.115 | 29.6527 | 0.29635 | 4 | 1 | |
85,523 | 2.49643 | 1.57812 | 1.08315 | 4.4301 | 75.1 | -0.2566 | 0.013 | 0.2697 | 1,133.4684 | 0.160271 | -423.059307 | -423.051295 | -423.050351 | -423.091809 | 31.312 | CC1CC(=O)OC2CC12 | CC1CC(=O)OC2CC12 | true | CC1CC(C)C2CC2C1 | O=C1CCC2CC2O1 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
23,227 | 2.74785 | 1.58002 | 1.15237 | 1.0577 | 76.4 | -0.2292 | 0.0141 | 0.2433 | 1,070.9369 | 0.135415 | -417.895772 | -417.887801 | -417.886857 | -417.928055 | 30.741 | CC12C3C(CN13)C2=NO | CC12C(=NO)C3CN1C32 | false | CCC1C2CC3C2C13C | N=C1C2CN3C1C23 | 124.143 | 31.6105 | -0.0971 | 3 | 1 |
106,051 | 2.60731 | 1.64935 | 1.30968 | 1.2561 | 74.98 | -0.2348 | 0.0741 | 0.3089 | 1,039.4333 | 0.158758 | -422.958136 | -422.949799 | -422.948855 | -422.990894 | 32.115 | COC12C3CC(C13)C2O | COC12C(O)C3CC1C32 | false | CCC12C(C)C3CC1C32 | C1C2CC3C1C23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
102,063 | 2.17169 | 1.2006 | 0.82513 | 4.0198 | 73.28 | -0.2653 | -0.0458 | 0.2195 | 1,371.8469 | 0.144271 | -439.099577 | -439.089151 | -439.088207 | -439.13603 | 35.815 | CCC(C=O)C(O)C#N | CCC(C=O)C(O)C#N | true | CCC(C)C(CC)CC | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
55,861 | 3.43657 | 0.88632 | 0.79394 | 3.8289 | 80.48 | -0.2286 | 0.0421 | 0.2707 | 1,508.8212 | 0.180466 | -420.422546 | -420.412188 | -420.411244 | -420.45835 | 38.053 | CC1(C)CN1CC(N)=O | CC1(C)CN1CC(N)=O | true | CC(C)CC1CC1(C)C | C1CN1 | 128.175 | 34.8464 | -0.4341 | 2 | 1 |
112,582 | 3.65437 | 0.90665 | 0.86987 | 5.1252 | 83.58 | -0.2414 | 0.0277 | 0.2692 | 1,443.1154 | 0.181814 | -383.273346 | -383.263532 | -383.262588 | -383.308003 | 36.445 | CCC1CC(C)(N1)C#N | CCC1CC(C)(C#N)N1 | false | CCC1CC(C)(CC)C1 | C1CNC1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
79,014 | 3.73743 | 1.70131 | 1.55833 | 1.4237 | 75.97 | -0.2365 | 0.092 | 0.3285 | 917.6722 | 0.162625 | -385.871801 | -385.865481 | -385.864537 | -385.902123 | 27.285 | CC1C2C3C4OC2C1C34 | CC1C2C3OC4C2C4C13 | false | CC1C2C3CC4C2C4C13 | C1C2C3OC4C2C4C13 | 122.167 | 31.785 | 0.8955 | 1 | 0 |
85,854 | 2.05567 | 1.39144 | 1.27999 | 1.3076 | 88.41 | -0.2458 | 0.069 | 0.3148 | 1,236.4688 | 0.225791 | -389.498198 | -389.487315 | -389.486371 | -389.53263 | 42.406 | CC1CC(C)(C)C1(C)O | CC1CC(C)(C)C1(C)O | true | CC1CC(C)(C)C1(C)C | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
36,932 | 4.71206 | 0.82477 | 0.77404 | 1.0596 | 79.41 | -0.2501 | 0.0914 | 0.3415 | 1,546.2194 | 0.183213 | -424.214781 | -424.205843 | -424.204899 | -424.250127 | 32.422 | C(C1CC1)C1OCCO1 | C1COC(CC2CC2)O1 | false | C1CCC(CC2CC2)C1 | C1COC(CC2CC2)O1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
46,288 | 3.12582 | 1.33863 | 1.2422 | 1.0683 | 73.8 | -0.2512 | -0.0308 | 0.2203 | 1,066.6553 | 0.135493 | -421.835531 | -421.827769 | -421.826825 | -421.868321 | 29.313 | O=C1COC11CC=CC1 | O=C1COC12CC=CC2 | false | CC1CCC12CCCC2 | O=C1COC12CC=CC2 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
9,162 | 6.79483 | 0.75787 | 0.70577 | 3.0168 | 71.42 | -0.2773 | -0.0821 | 0.1952 | 1,534.4495 | 0.103533 | -382.533624 | -382.524491 | -382.523546 | -382.569003 | 29.561 | CCC(=O)C#CC=O | CCC(=O)C#CC=O | true | CCCCC(C)CC | 110.112 | 29.138 | 0.1678 | 2 | 0 | |
2,756 | 4.24362 | 2.37095 | 1.73766 | 2.9068 | 57.48 | -0.2688 | 0.0162 | 0.285 | 720.6476 | 0.113438 | -324.573866 | -324.566881 | -324.565937 | -324.605498 | 24.323 | CC1OCC1C#N | CC1OCC1C#N | true | CCC1CCC1C | C1COC1 | 97.117 | 24.517 | 0.54488 | 2 | 0 |
125,054 | 2.33325 | 1.86701 | 1.04531 | 3.4312 | 77.14 | -0.2098 | -0.0731 | 0.1367 | 1,073.6294 | 0.110432 | -450.093591 | -450.084543 | -450.083599 | -450.127843 | 32.453 | CC1=C(N)ON=NC1=N | Cc1c(N)onnc1=N | false | CC1CCCC(C)C1C | N=c1cconn1 | 126.119 | 29.3021 | -0.56031 | 5 | 2 |
55,823 | 3.69043 | 0.97595 | 0.91867 | 4.0535 | 78.81 | -0.2342 | 0.0395 | 0.2737 | 1,336.3179 | 0.171525 | -403.153607 | -403.144651 | -403.143707 | -403.188365 | 33.672 | NC(=O)CC1C2CCC12 | NC(=O)CC1C2CCC21 | false | CC(C)CC1C2CCC21 | C1CC2CC12 | 125.171 | 33.5154 | 0.5178 | 1 | 1 |
10,238 | 2.2285 | 1.94397 | 1.34424 | 1.9575 | 59.9 | -0.2969 | -0.0705 | 0.2264 | 920.4764 | 0.081285 | -377.552762 | -377.544317 | -377.543373 | -377.587058 | 27.784 | CC(=O)C(C#N)C#N | CC(=O)C(C#N)C#N | true | CCC(CC)C(C)C | 108.1 | 25.397 | 0.23876 | 3 | 0 | |
99,791 | 2.47773 | 0.96326 | 0.85037 | 4.2922 | 77.98 | -0.2568 | 0.0063 | 0.2632 | 1,445.2931 | 0.133548 | -417.977503 | -417.966855 | -417.965911 | -418.014699 | 36.716 | CC#CC(N)(CO)C#N | CC#CC(N)(C#N)CO | false | CCCC(C)(CC)CC | 124.143 | 33.0672 | -0.77692 | 3 | 2 | |
13,503 | 3.01137 | 1.55719 | 1.17374 | 1.4101 | 77.81 | -0.2543 | 0.07 | 0.3243 | 1,112.4107 | 0.199509 | -350.200489 | -350.191227 | -350.190282 | -350.23397 | 34.998 | CC(O)C1CCC1C | CC(O)C1CCC1C | true | CC(C)C1CCC1C | C1CCC1 | 114.188 | 33.5688 | 1.4133 | 1 | 1 |
1,424 | 6.56078 | 1.38159 | 1.19923 | 2.3722 | 52.52 | -0.2745 | -0.0483 | 0.2262 | 924.2222 | 0.098321 | -381.619786 | -381.611962 | -381.611018 | -381.652734 | 25.598 | CC(OC=O)C=O | CC(C=O)OC=O | false | CCCC(C)CC | 102.089 | 22.675 | -0.2532 | 3 | 0 | |
40,621 | 4.23049 | 1.20481 | 1.18424 | 1.5794 | 79.23 | -0.2255 | 0.0147 | 0.2403 | 1,108.0949 | 0.160787 | -385.824192 | -385.816972 | -385.816028 | -385.856171 | 29.1 | C1OC1C1C2CC1C=C2 | C1=CC2CC1C2C1CO1 | false | C1CC1C1C2CCC1C2 | C1=CC2CC1C2C1CO1 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
121,468 | 5.11908 | 0.76103 | 0.68594 | 3.2382 | 72.21 | -0.2481 | 0.0099 | 0.258 | 1,603.3024 | 0.147898 | -476.221281 | -476.212398 | -476.211453 | -476.256459 | 31.3 | OCCN=C1COCO1 | OCCN=C1COCO1 | true | CCCCC1CCCC1 | N=C1COCO1 | 131.131 | 31.2918 | -0.6185 | 4 | 1 |
73,086 | 2.48773 | 1.70216 | 1.37829 | 1.3567 | 82.83 | -0.2371 | 0.0208 | 0.2579 | 1,050.6136 | 0.184144 | -387.099221 | -387.09115 | -387.090206 | -387.131449 | 32.324 | CC12CCC=CC1CO2 | CC12CCC=CC1CO2 | true | CC12CCCCC1CC2 | C1=CC2COC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
8,487 | 2.82317 | 1.97249 | 1.49032 | 1.6459 | 75.56 | -0.2223 | 0.0851 | 0.3074 | 962.8658 | 0.175002 | -348.983282 | -348.974539 | -348.973594 | -349.015734 | 33.207 | CC1OC2(C)CC12C | CC1OC2(C)CC12C | true | CC1CC2(C)CC12C | C1OC2CC12 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
123,262 | 10.81546 | 0.3479 | 0.34207 | 0.3951 | 88.14 | -0.25 | 0.0806 | 0.3306 | 3,145.533 | 0.226582 | -426.616192 | -426.604174 | -426.60323 | -426.655086 | 40.939 | COCCCCCCO | COCCCCCCO | true | CCCCCCCCC | 132.203 | 37.4298 | 1.1855 | 2 | 1 | |
38,895 | 3.65177 | 1.47539 | 1.16772 | 1.8766 | 73.26 | -0.2434 | -0.0064 | 0.2369 | 1,030.6309 | 0.137686 | -421.783857 | -421.777008 | -421.776064 | -421.815083 | 27.363 | C1OC2CC3OC3C=C12 | C1=C2COC2CC2OC12 | false | C1CC2CC3CC3CC12 | C1=C2COC2CC2OC12 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
88,027 | 2.34225 | 1.36479 | 1.09823 | 4.3845 | 76.22 | -0.2737 | -0.0026 | 0.2711 | 1,176.0126 | 0.146751 | -401.924517 | -401.915704 | -401.91476 | -401.958438 | 32.136 | CC1CC11COC1C#N | CC1CC12COC2C#N | false | CCC1CCC12CC2C | C1CC12COC2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
34,800 | 4.24737 | 1.29528 | 1.22393 | 1.9405 | 77.32 | -0.2492 | 0.0459 | 0.2951 | 1,048.7929 | 0.136681 | -384.594266 | -384.587262 | -384.586318 | -384.625394 | 28.992 | C#CC1C2OC1C1CC21 | C#CC1C2OC1C1CC12 | false | CCC1C2CC1C1CC21 | C1C2OC1C1CC21 | 120.151 | 32.581 | 0.6529 | 1 | 0 |
1,634 | 4.88129 | 2.10602 | 1.48729 | 2.8892 | 57.44 | -0.2439 | 0.0078 | 0.2517 | 782.3894 | 0.114323 | -357.939331 | -357.931785 | -357.930841 | -357.970874 | 26.843 | CN(C=N)C(N)=O | CN(C=N)C(N)=O | true | CCC(C)C(C)C | 101.109 | 26.1301 | -0.39603 | 2 | 2 | |
24,434 | 3.42653 | 1.58309 | 1.12461 | 1.6583 | 78.66 | -0.1658 | 0.056 | 0.2218 | 1,059.8905 | 0.152846 | -398.153569 | -398.146342 | -398.145398 | -398.184884 | 29.551 | C1CNC2=C(NC=C2)N1 | c1cc2c([nH]1)NCCN2 | false | C1CCC2CCCC2C1 | c1cc2c([nH]1)NCCN2 | 123.159 | 37.7721 | 0.8521 | 2 | 3 |
122,802 | 6.78554 | 0.50305 | 0.47325 | 3.3667 | 76.74 | -0.2378 | -0.0674 | 0.1704 | 2,202.1261 | 0.157199 | -456.346224 | -456.335512 | -456.334568 | -456.383836 | 36.241 | OCCCNC(=N)C=O | N=C(C=O)NCCCO | false | CCCCCC(C)CC | 130.147 | 33.4962 | -0.86543 | 3 | 3 | |
92,851 | 2.95171 | 1.49639 | 1.05103 | 1.1166 | 86.9 | -0.1987 | -0.0039 | 0.1948 | 1,150.7487 | 0.161066 | -385.913147 | -385.905186 | -385.904242 | -385.946063 | 30.829 | OC1CC=C2CCC=C12 | OC1CC=C2CCC=C21 | false | CC1CCC2CCCC12 | C1=C2CCC=C2CC1 | 122.167 | 36.0238 | 1.3976 | 1 | 1 |
87,917 | 3.93754 | 1.10324 | 1.00047 | 4.9146 | 72.74 | -0.2546 | 0.0556 | 0.3102 | 1,225.3243 | 0.148157 | -439.127241 | -439.118863 | -439.117919 | -439.160429 | 31.476 | CC1CC11CNC(=O)O1 | CC1CC12CNC(=O)O2 | false | CC1CCC2(C1)CC2C | O=C1NCC2(CC2)O1 | 127.143 | 30.9957 | 0.5048 | 2 | 1 |
6,546 | 2.72919 | 1.83102 | 1.60751 | 2.1837 | 70.18 | -0.2514 | 0.06 | 0.3114 | 937.4486 | 0.174286 | -386.12937 | -386.120232 | -386.119288 | -386.162123 | 35.836 | CC(C)(O)C1(O)CC1 | CC(C)(O)C1(O)CC1 | true | CC(C)(C)C1(C)CC1 | C1CC1 | 116.16 | 30.4816 | 0.2822 | 2 | 2 |
195 | 9.03471 | 3.7 | 2.63327 | 1.5774 | 48.3 | -0.1844 | 0.0397 | 0.2241 | 472.7151 | 0.086472 | -285.313612 | -285.308395 | -285.307451 | -285.341898 | 19.374 | NC1=CC=CO1 | Nc1ccco1 | false | CC1CCCC1 | c1ccoc1 | 83.09 | 23.1204 | 0.8618 | 2 | 1 |
37,960 | 2.53792 | 1.98811 | 1.422 | 0.9659 | 77.58 | -0.2229 | 0.0849 | 0.3078 | 970.363 | 0.174259 | -403.100132 | -403.093209 | -403.092265 | -403.131016 | 29.15 | C1C2C3C1OCCCN23 | C1COC2CC3C2N3C1 | false | C1CCC2C3CC(C1)C23 | C1COC2CC3C2N3C1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
78,825 | 3.72589 | 1.31542 | 1.14957 | 0.6601 | 82.35 | -0.2086 | 0.0544 | 0.263 | 1,101.5949 | 0.146983 | -364.699976 | -364.69213 | -364.691185 | -364.732024 | 31.211 | CN1C2C3C2C1C3C#C | C#CC1C2C3C1N(C)C23 | false | CCC1C2C(C)C3C1C23 | C1C2NC3C1C23 | 119.167 | 34.642 | 0.178 | 1 | 0 |
93,127 | 2.19155 | 1.60045 | 1.01663 | 3.9882 | 82.03 | -0.2363 | 0.017 | 0.2533 | 1,199.2741 | 0.172545 | -403.189931 | -403.181435 | -403.180491 | -403.223177 | 32.542 | CC1CC=CCN1C=O | CC1CC=CCN1C=O | true | CCC1CCCCC1C | C1=CCNCC1 | 125.171 | 35.989 | 0.7932 | 1 | 0 |
123,365 | 4.26245 | 1.02259 | 0.92917 | 1.7999 | 66.59 | -0.2566 | -0.0226 | 0.234 | 1,218.2517 | 0.087737 | -452.677377 | -452.669468 | -452.668524 | -452.711316 | 27.944 | C#CCN=C1OC=NO1 | C#CCN=c1ocno1 | false | CCCCC1CCCC1 | N=c1ocno1 | 124.099 | 28.032 | -0.1985 | 4 | 0 |
109,824 | 3.59645 | 0.87969 | 0.81076 | 2.6633 | 78.51 | -0.2356 | 0.0564 | 0.2919 | 1,469.3565 | 0.156189 | -422.951843 | -422.941807 | -422.940863 | -422.98772 | 36.171 | COC1C(O)C1CC#C | C#CCC1C(O)C1OC | false | CCCC1C(C)C1CC | C1CC1 | 126.155 | 33.7438 | 0.0154 | 2 | 1 |
28,034 | 3.89544 | 0.9351 | 0.86056 | 1.4082 | 85.55 | -0.2007 | 0.0295 | 0.2303 | 1,402.7407 | 0.146858 | -364.811083 | -364.801955 | -364.801011 | -364.846131 | 33.393 | CC1=CN(CC#C)C=C1 | C#CCn1ccc(C)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 119.167 | 38.002 | 1.42972 | 1 | 0 |
78,075 | 1.98331 | 1.59265 | 1.52287 | 2.2315 | 80.5 | -0.2384 | -0.0362 | 0.2021 | 1,065.4285 | 0.169795 | -403.104807 | -403.095705 | -403.094761 | -403.138354 | 33.961 | CC1C2C(C=O)N2C1C | CC1C(C)N2C(C=O)C12 | false | CCC1C2C(C)C(C)C12 | C1CN2CC12 | 125.171 | 34.105 | 0.2763 | 2 | 0 |
41,152 | 2.84663 | 1.81136 | 1.40063 | 1.4093 | 81.58 | -0.2356 | 0.0883 | 0.324 | 993.1887 | 0.185984 | -387.058143 | -387.05124 | -387.050295 | -387.088906 | 29.802 | C1CC23CC(C2)OCC13 | C1CC23CC(C2)OCC13 | true | C1CC2CCC23CC1C3 | C1CC23CC(C2)OCC13 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
42,474 | 4.10585 | 0.83261 | 0.79247 | 2.7857 | 75.02 | -0.2329 | -0.0904 | 0.1425 | 1,454.9108 | 0.134595 | -417.994067 | -417.984799 | -417.983855 | -418.029385 | 32.725 | O=C(CNC1CC1)C#N | N#CC(=O)CNC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
94,472 | 2.9316 | 1.30102 | 1.18028 | 2.8889 | 70.96 | -0.2453 | 0.0585 | 0.3038 | 1,122.1621 | 0.159345 | -460.14047 | -460.13195 | -460.131006 | -460.174446 | 31.562 | OC1COC11CCOC1 | OC1COC12CCOC2 | false | CC1CCC12CCCC2 | C1CC2(CCO2)CO1 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
129,176 | 5.40247 | 1.35886 | 1.08642 | 2.3764 | 63.85 | -0.2157 | -0.0187 | 0.197 | 992.8159 | 0.079357 | -468.780724 | -468.774218 | -468.773274 | -468.811641 | 24.884 | N=C1NC2=C(ON=C2)O1 | N=c1[nH]c2cnoc2o1 | false | CC1CC2CCCC2C1 | N=c1[nH]c2cnoc2o1 | 125.087 | 26.4804 | 0.22837 | 4 | 2 |
125,198 | 3.27 | 1.58055 | 1.09372 | 5.5955 | 75.53 | -0.2074 | 0.0174 | 0.2249 | 1,084.0832 | 0.139267 | -414.187688 | -414.179997 | -414.179053 | -414.220323 | 28.395 | CC1=C2NCCN2N=N1 | Cc1nnn2c1NCC2 | false | CC1CCC2CCCC12 | c1nnn2c1NCC2 | 124.147 | 33.2487 | 0.01202 | 4 | 1 |
129,592 | 2.94748 | 1.36431 | 0.98544 | 3.2617 | 78.19 | -0.1995 | 0.0387 | 0.2382 | 1,189.1095 | 0.150314 | -398.132571 | -398.124213 | -398.123269 | -398.165975 | 31.629 | NC1=C(C=NN1)C1CC1 | Nc1[nH]ncc1C1CC1 | false | CC1CCCC1C1CC1 | c1n[nH]cc1C1CC1 | 123.159 | 34.9751 | 0.8693 | 2 | 2 |
21,948 | 6.83914 | 1.00942 | 0.93703 | 2.9016 | 62.54 | -0.2574 | -0.0114 | 0.2461 | 1,183.9329 | 0.119271 | -399.785245 | -399.777636 | -399.776692 | -399.818305 | 26.646 | OCCC1=CON=C1 | OCCc1cnoc1 | false | CCCC1CCCC1 | c1cnoc1 | 113.116 | 27.2928 | 0.2094 | 3 | 1 |
85,672 | 2.48646 | 1.24855 | 1.0819 | 3.2509 | 79.78 | -0.2717 | 0.0284 | 0.3002 | 1,218.5972 | 0.169294 | -403.166825 | -403.157157 | -403.156213 | -403.200795 | 36.494 | CC1CC(C#N)C1(C)O | CC1CC(C#N)C1(C)O | true | CCC1CC(C)C1(C)C | C1CCC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
21,968 | 5.333 | 1.71629 | 1.29842 | 4.5438 | 63.79 | -0.2488 | -0.0775 | 0.1713 | 848.3468 | 0.085713 | -414.619764 | -414.613625 | -414.61268 | -414.650298 | 22.756 | O=N(=O)C1=CC=CN1 | O=[N+]([O-])c1ccc[nH]1 | false | CC(C)C1CCCC1 | c1cc[nH]c1 | 112.088 | 27.4471 | 0.9229 | 2 | 1 |
65,772 | 3.27309 | 0.94373 | 0.92543 | 2.9305 | 85.5 | -0.2443 | -0.0192 | 0.2251 | 1,403.4452 | 0.205501 | -388.321709 | -388.312077 | -388.311133 | -388.357308 | 36.021 | CC1(CC=O)CCCC1 | CC1(CC=O)CCCC1 | true | CCCC1(C)CCCC1 | C1CCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
41,474 | 3.02011 | 1.65217 | 1.33728 | 1.1864 | 81.29 | -0.2305 | 0.0829 | 0.3134 | 1,035.2166 | 0.185339 | -387.078362 | -387.071052 | -387.070108 | -387.109952 | 30.132 | C1CC23OCCC2CC13 | C1CC2CC3CCC23O1 | false | C1CC2CC3CCC23C1 | C1CC2CC3CCC23O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
75,072 | 2.27128 | 1.78705 | 1.01266 | 4.9239 | 78.37 | -0.2267 | -0.023 | 0.2036 | 1,135.2362 | 0.136642 | -418.062192 | -418.053989 | -418.053045 | -418.094874 | 30.897 | CC1=CCC(=N)N1C=O | CC1=CCC(=N)N1C=O | true | CCC1C(C)CCC1C | N=C1CC=CN1 | 124.143 | 34.0037 | 0.72957 | 2 | 1 |
102,091 | 1.8208 | 1.57953 | 1.15068 | 3.5649 | 83.02 | -0.2381 | 0.0315 | 0.2696 | 1,223.4037 | 0.192806 | -404.364427 | -404.35438 | -404.353436 | -404.39949 | 37.317 | CCN(C=O)C1(C)CC1 | CCN(C=O)C1(C)CC1 | true | CCC(CC)C1(C)CC1 | C1CC1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
100,506 | 3.09922 | 0.95464 | 0.83195 | 2.0585 | 74.17 | -0.2484 | -0.0531 | 0.1953 | 1,421.5559 | 0.157368 | -456.366589 | -456.356068 | -456.355124 | -456.402508 | 37.563 | CC(CO)C(=O)C(N)=N | CC(CO)C(=O)C(=N)N | false | CCC(C)C(C)C(C)C | 130.147 | 33.1709 | -0.88013 | 3 | 3 | |
124,667 | 3.68114 | 1.09163 | 0.96042 | 2.099 | 70.34 | -0.2554 | -0.0375 | 0.2179 | 1,215.7408 | 0.125162 | -434.104536 | -434.09617 | -434.095226 | -434.139044 | 29.386 | CC(C=O)C1=NC=NN1 | CC(C=O)c1ncn[nH]1 | false | CCC(C)C1CCCC1 | c1nc[nH]n1 | 125.131 | 30.8617 | 0.1071 | 3 | 1 |
97,858 | 3.67885 | 0.71123 | 0.69218 | 1.6166 | 88.14 | -0.2386 | 0.0449 | 0.2835 | 1,776.4303 | 0.18267 | -387.074775 | -387.06495 | -387.064006 | -387.113328 | 34.574 | CCC#CC1CCCO1 | CCC#CC1CCCO1 | true | CCCCC1CCCC1 | C1CCOC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
93,322 | 2.04529 | 1.7138 | 1.14754 | 2.8177 | 78.12 | -0.2294 | -0.0259 | 0.2035 | 1,118.4737 | 0.14623 | -401.927397 | -401.918443 | -401.917499 | -401.961149 | 33.244 | CN1CCC(=O)C1C#C | C#CC1C(=O)CCN1C | false | CCC1C(C)CCC1C | O=C1CCNC1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
105,367 | 2.99348 | 0.98331 | 0.82268 | 2.4087 | 78.13 | -0.2619 | 0.0805 | 0.3424 | 1,451.4499 | 0.180725 | -424.185242 | -424.175652 | -424.174708 | -424.220495 | 35.103 | CCC1(CC2CO2)CO1 | CCC1(CC2CO2)CO1 | true | CCC1(CC2CC2)CC1 | C1OC1CC1CO1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
90,056 | 4.03108 | 1.21911 | 1.20525 | 1.737 | 76.26 | -0.217 | -0.0048 | 0.2122 | 1,086.4415 | 0.135576 | -417.863787 | -417.856202 | -417.855258 | -417.895723 | 29.384 | CN1CC23NC(C12)C3=O | CN1CC23NC(C2=O)C13 | false | CC1CC23CC(C2C)C13 | O=C1C2NC13CNC23 | 124.143 | 31.0797 | -1.4063 | 3 | 1 |
52,262 | 4.73189 | 0.74434 | 0.70612 | 2.9213 | 77.83 | -0.2466 | -0.0268 | 0.2198 | 1,601.472 | 0.157545 | -423.032858 | -423.02377 | -423.022825 | -423.06848 | 32.139 | O=CCOC1CC=CC1 | O=CCOC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
111,135 | 2.97112 | 1.17145 | 0.95235 | 1.4177 | 86.82 | -0.2595 | 0.0783 | 0.3378 | 1,325.7466 | 0.205196 | -388.220199 | -388.210685 | -388.209741 | -388.254304 | 36.939 | CC1(C)C2CC1C2CO | CC1(C)C2CC1C2CO | true | CCC1C2CC1C2(C)C | C1C2CC1C2 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
100,415 | 3.03842 | 0.72676 | 0.71261 | 0.9773 | 86.5 | -0.2352 | 0.0282 | 0.2634 | 1,744.2367 | 0.167332 | -403.129336 | -403.117985 | -403.117041 | -403.168211 | 37.975 | COC(C)=NCC#CC | CC#CCN=C(C)OC | false | CCCCCC(C)CC | 125.171 | 38.435 | 1.0745 | 2 | 0 | |
37,168 | 3.41531 | 1.78977 | 1.61188 | 0.7835 | 73.86 | -0.2192 | 0.0542 | 0.2735 | 888.0806 | 0.150346 | -401.804023 | -401.797929 | -401.796985 | -401.83398 | 26.989 | C1C2C1C13CN2C1CO3 | C1C2C1C13CN2C1CO3 | true | C1CC23CC(C4CC42)C13 | C1C2C1C13CN2C1CO3 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
20,472 | 6.45738 | 1.42455 | 1.25847 | 2.7188 | 56.18 | -0.2705 | -0.0462 | 0.2243 | 896.8345 | 0.083745 | -414.604787 | -414.598453 | -414.597509 | -414.636006 | 22.513 | C1OC1C1=CON=N1 | c1onnc1C1CO1 | false | C1CCC(C2CC2)C1 | c1onnc1C1CO1 | 112.088 | 22.991 | 0.1409 | 4 | 0 |
117,509 | 2.13819 | 1.04598 | 0.78842 | 2.1492 | 85.8 | -0.2436 | -0.0204 | 0.2231 | 1,545.4244 | 0.178206 | -387.086076 | -387.074942 | -387.073998 | -387.123228 | 39.219 | CCCC(C#C)C(C)=O | C#CC(CCC)C(C)=O | false | CCCC(CC)C(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
45,420 | 2.76581 | 1.81163 | 1.77972 | 3.9028 | 63.91 | -0.2556 | -0.0267 | 0.2289 | 848.4129 | 0.11538 | -457.800154 | -457.793855 | -457.79291 | -457.830713 | 25.457 | O=C1OC2OCC1C=C2 | O=C1OC2C=CC1CO2 | false | CC1CC2CCC1CC2 | O=C1OC2C=CC1CO2 | 126.111 | 28.462 | 0.0719 | 3 | 0 |
68,230 | 3.11165 | 1.71318 | 1.4352 | 0.4098 | 77.81 | -0.206 | 0.0873 | 0.2934 | 983.9621 | 0.172301 | -403.09172 | -403.08439 | -403.083446 | -403.122806 | 30.949 | CC12CN(C1)C1CC1O2 | CC12CN(C1)C1CC1O2 | true | CC12CC3CC3C(C1)C2 | C1C2OC3CN(C3)C12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
21,359 | 5.53718 | 2.24942 | 1.5996 | 3.9131 | 61.84 | -0.2179 | -0.0099 | 0.2079 | 715.3371 | 0.088264 | -373.706664 | -373.701168 | -373.700224 | -373.735963 | 21.713 | N1C=CC2=C1N=NN2 | c1cc2[nH]nnc2[nH]1 | false | C1CC2CCCC2C1 | c1cc2[nH]nnc2[nH]1 | 108.104 | 28.2394 | 0.286 | 2 | 2 |
14,017 | 4.92316 | 1.1294 | 1.05911 | 0.1125 | 83.1 | -0.2523 | 0.0922 | 0.3444 | 1,237.2998 | 0.200261 | -313.052603 | -313.043872 | -313.042928 | -313.086115 | 32.926 | CCC1CC11CCC1 | CCC1CC12CCC2 | false | CCC1CC12CCC2 | C1CC2(C1)CC2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
59,915 | 4.38937 | 0.78954 | 0.72947 | 4.9841 | 72.02 | -0.2616 | -0.0162 | 0.2454 | 1,578.202 | 0.1452 | -476.295793 | -476.285734 | -476.28479 | -476.331812 | 34.764 | CC(C)OC(=O)NC=O | CC(C)OC(=O)NC=O | true | CCCC(C)CC(C)C | 131.131 | 30.8167 | 0.2774 | 3 | 1 | |
132,441 | 3.24439 | 1.4017 | 0.98472 | 1.9312 | 65.98 | -0.2485 | -0.0786 | 0.1699 | 1,088.7131 | 0.087732 | -497.90036 | -497.892829 | -497.891884 | -497.932687 | 27.519 | CC1=NC=C(F)OC1=O | Cc1ncc(F)oc1=O | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
107,214 | 3.65559 | 1.28733 | 1.13357 | 2.4045 | 74.04 | -0.238 | 0.0721 | 0.3101 | 1,119.857 | 0.159836 | -422.985602 | -422.97774 | -422.976796 | -423.017985 | 31.335 | OCC12CC1C1CC1O2 | OCC12CC1C1CC1O2 | true | CCC12CC3CC3C1C2 | C1C2OC3CC3C12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
2,699 | 14.94312 | 0.85616 | 0.82644 | 1.4662 | 67.59 | -0.2551 | 0.0568 | 0.3119 | 1,353.7607 | 0.145784 | -309.675176 | -309.666397 | -309.665453 | -309.708791 | 29.958 | COCCCC#C | C#CCCCOC | false | CCCCCCC | 98.145 | 29.943 | 1.0462 | 1 | 0 | |
32,526 | 1.94586 | 1.61446 | 0.9426 | 1.0484 | 78.3 | -0.2067 | 0.0295 | 0.2362 | 1,273.7216 | 0.158974 | -423.046277 | -423.037156 | -423.036212 | -423.080484 | 33.32 | CCC1=COC=C1OC | CCc1cocc1OC | false | CCC1CCCC1CC | c1ccoc1 | 126.155 | 34.638 | 1.8506 | 2 | 0 |
6,277 | 3.75263 | 1.02212 | 0.95991 | 1.2402 | 77.59 | -0.2633 | 0.0326 | 0.2959 | 1,313.3192 | 0.173607 | -348.974538 | -348.964435 | -348.963491 | -349.009739 | 36.586 | CC(C)CC(O)C#C | C#CC(O)CC(C)C | false | CCC(C)CC(C)C | 112.172 | 34.2948 | 1.0266 | 1 | 1 | |
14,689 | 9.87057 | 0.59889 | 0.57374 | 0.884 | 83.09 | -0.2462 | 0.0411 | 0.2873 | 1,929.4683 | 0.150838 | -310.613091 | -310.603193 | -310.602248 | -310.650228 | 34.043 | CCCC#CCC#C | C#CCC#CCCC | false | CCCCCCCC | 106.168 | 36.134 | 1.8132 | 0 | 0 | |
18,065 | 4.98422 | 1.35533 | 1.29942 | 4.5849 | 68.79 | -0.2599 | 0.0274 | 0.2873 | 968.5786 | 0.131391 | -342.742942 | -342.735805 | -342.73486 | -342.775028 | 26.599 | N#CCN1C2CCC12 | N#CCN1C2CCC21 | false | CCCC1C2CCC12 | C1CC2NC12 | 108.144 | 29.129 | 0.35658 | 2 | 0 |
75,906 | 2.7728 | 1.45024 | 1.16745 | 3.3538 | 72.8 | -0.259 | 0.0217 | 0.2807 | 1,095.781 | 0.147647 | -439.084973 | -439.076655 | -439.075711 | -439.118191 | 31.252 | CC1C(=N)OCC11CO1 | CC1C(=N)OCC12CO2 | false | CC1CCC2(CC2)C1C | N=C1CC2(CO1)CO2 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
11,334 | 5.75599 | 1.21808 | 1.05014 | 2.7494 | 75.13 | -0.2392 | 0.0367 | 0.2759 | 1,164.3462 | 0.165627 | -365.089916 | -365.081318 | -365.080374 | -365.123777 | 30.733 | CN=C1CC(C)CO1 | CN=C1CC(C)CO1 | true | CCC1CCC(C)C1 | N=C1CCCO1 | 113.16 | 33.092 | 1.0711 | 2 | 0 |
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