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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
122,156 | 3.13268 | 0.87623 | 0.77151 | 2.1782 | 83.23 | -0.2515 | 0.0794 | 0.3309 | 1,590.3331 | 0.203126 | -425.407071 | -425.39635 | -425.395405 | -425.443387 | 39.348 | CC1CC1(C)OCCO | CC1CC1(C)OCCO | true | CCCCC1(C)CC1C | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
129,438 | 4.12109 | 1.29818 | 0.9872 | 3.424 | 62.89 | -0.2691 | -0.1121 | 0.157 | 1,071.9256 | 0.077511 | -464.960909 | -464.953501 | -464.952557 | -464.993256 | 26.588 | NC(=O)C1=CN=NN=N1 | NC(=O)c1cnnnn1 | false | CC(C)C1CCCCC1 | c1cnnnn1 | 125.091 | 26.1399 | -1.6345 | 5 | 1 |
48,635 | 2.68528 | 1.58665 | 1.33668 | 3.614 | 72.24 | -0.2529 | -0.0421 | 0.2107 | 978.8046 | 0.111782 | -420.618664 | -420.611196 | -420.610251 | -420.650914 | 28.132 | O=CC12CC(C=C1)C2=O | O=CC12C=CC(C1)C2=O | false | CCC12CCC(C1)C2C | O=C1C2C=CC1C2 | 122.123 | 30.751 | 0.3305 | 2 | 0 |
78,365 | 2.66365 | 1.38727 | 1.10124 | 2.4233 | 72.64 | -0.2358 | 0.0691 | 0.3049 | 1,132.9519 | 0.146868 | -439.005203 | -438.996725 | -438.99578 | -439.038035 | 32.716 | OC1C2C1C1(CN1)C2O | OC1C2C(O)C3(CN3)C12 | false | CC1C2C(C)C3(CC3)C12 | C1C2CC3(CN3)C12 | 127.143 | 29.7273 | -1.6902 | 3 | 3 |
30,938 | 2.26355 | 1.39862 | 0.916 | 5.0598 | 76.1 | -0.2048 | 0.0316 | 0.2365 | 1,286.3309 | 0.14711 | -439.161689 | -439.152444 | -439.1515 | -439.19599 | 33.397 | CCC1=C(C)NC(=O)O1 | CCc1oc(=O)[nH]c1C | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 127.143 | 33.4437 | 0.83872 | 2 | 1 |
44,257 | 2.90021 | 1.5322 | 1.22004 | 1.9441 | 64.92 | -0.2438 | -0.0536 | 0.1902 | 1,000.5619 | 0.111834 | -457.77801 | -457.770572 | -457.769628 | -457.810732 | 27.609 | O=C1CC2C1OCC2=O | O=C1COC2C(=O)CC12 | false | CC1CC2C(C)CCC12 | O=C1COC2C(=O)CC12 | 126.111 | 27.861 | -0.4567 | 3 | 0 |
14,632 | 2.82807 | 1.35886 | 0.98053 | 5.4954 | 56.45 | -0.2891 | -0.0031 | 0.286 | 1,120.8051 | 0.104722 | -456.849119 | -456.840547 | -456.839603 | -456.885625 | 27.463 | O=COCCOC=O | O=COCCOC=O | true | CCCCCCCC | 118.088 | 24.032 | -0.6676 | 4 | 0 | |
106,818 | 2.49821 | 1.5217 | 1.1493 | 1.9647 | 78.6 | -0.2235 | 0.0874 | 0.3109 | 1,157.5446 | 0.181427 | -424.209367 | -424.200177 | -424.199233 | -424.242917 | 34.877 | COC12CC1(C)OCC2 | COC12CCOC1(C)C2 | false | CCC12CCCC1(C)C2 | C1CC2CC2O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
99,404 | 1.90259 | 1.37142 | 0.93593 | 1.7581 | 76.99 | -0.2347 | -0.0187 | 0.216 | 1,303.4346 | 0.145457 | -435.26388 | -435.253107 | -435.252163 | -435.30092 | 36.631 | CNC(=NC)C(O)C#N | CN=C(NC)C(O)C#N | false | CCC(C)C(CC)CC | 127.147 | 34.0385 | -0.88142 | 3 | 2 | |
55,151 | 2.7233 | 1.43683 | 1.28534 | 3.614 | 77.95 | -0.2308 | 0.0046 | 0.2354 | 1,087.6603 | 0.171962 | -403.159051 | -403.150773 | -403.149828 | -403.192206 | 32.198 | CC(=O)C1CC2NC2C1 | CC(=O)C1CC2NC2C1 | true | CC(C)C1CC2CC2C1 | C1CC2NC2C1 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
121,638 | 4.21753 | 0.64482 | 0.57997 | 2.2962 | 76.86 | -0.2607 | -0.0274 | 0.2333 | 1,933.3664 | 0.1787 | -461.372549 | -461.361502 | -461.360558 | -461.410163 | 38.106 | COCCC(=O)C(C)O | COCCC(=O)C(C)O | true | CCCCC(C)C(C)C | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
64,805 | 3.71819 | 0.94795 | 0.85705 | 3.3164 | 76.25 | -0.2492 | -0.0692 | 0.18 | 1,360.5649 | 0.132709 | -421.789297 | -421.780115 | -421.779171 | -421.823757 | 34.148 | OC1(CC(=O)C#C)CC1 | C#CC(=O)CC1(O)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 124.139 | 32.6408 | 0.1037 | 2 | 1 |
48,396 | 2.31801 | 1.67966 | 1.19344 | 1.8132 | 75.25 | -0.2418 | -0.0395 | 0.2023 | 1,048.0297 | 0.122305 | -400.665907 | -400.6576 | -400.656656 | -400.698958 | 31.02 | O=CC1(CN2CC12)C#C | C#CC1(C=O)CN2CC21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 121.139 | 32.691 | -0.4973 | 2 | 0 |
34,643 | 3.31004 | 1.39196 | 1.08686 | 6.1245 | 76.21 | -0.2576 | -0.0574 | 0.2002 | 1,088.8352 | 0.126485 | -396.919575 | -396.912154 | -396.91121 | -396.951588 | 28.2 | N#CC1=NCCC2CN12 | N#CC1=NCCC2CN12 | true | CCC1CCCC2CC12 | C1=NCCC2CN12 | 121.143 | 33.026 | -0.00362 | 3 | 0 |
16,126 | 4.66932 | 1.67096 | 1.46326 | 3.9245 | 62.14 | -0.2779 | 0.011 | 0.2889 | 841.5247 | 0.109478 | -378.708194 | -378.701724 | -378.70078 | -378.738814 | 24.361 | N#CC12COCC1N2 | N#CC12COCC1N2 | true | CCC12CCCC1C2 | C1OCC2NC12 | 110.116 | 26.0867 | -0.74922 | 3 | 1 |
32,921 | 4.71823 | 0.84386 | 0.74908 | 2.6929 | 76.84 | -0.2003 | 0.0306 | 0.2308 | 1,532.9165 | 0.148666 | -435.296711 | -435.287679 | -435.286735 | -435.331194 | 33.064 | CCNC1=CN=C(N)O1 | CCNc1cnc(N)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 127.147 | 35.0791 | 0.6886 | 4 | 2 |
1 | 157.7118 | 157.70997 | 157.70699 | 0 | 13.21 | -0.3877 | 0.1171 | 0.5048 | 35.3641 | 0.044749 | -40.47893 | -40.476062 | -40.475117 | -40.498597 | 6.469 | C | C | true | C | 16.043 | 6.731 | 0.6361 | 0 | 0 | |
71,975 | 2.84001 | 1.66011 | 1.22043 | 1.2144 | 80.19 | -0.2237 | 0.0334 | 0.2571 | 1,029.8246 | 0.134216 | -384.598977 | -384.59102 | -384.590076 | -384.631041 | 31.447 | CC12OC3CC1(C#C)C23 | C#CC12CC3OC1(C)C32 | false | CCC12CC3CC1(C)C32 | C1C2OC3C1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
23,802 | 4.03053 | 1.87757 | 1.28089 | 3.9222 | 52.32 | -0.281 | -0.0942 | 0.1868 | 814.2843 | 0.059613 | -458.560134 | -458.554164 | -458.55322 | -458.590517 | 21.88 | FC1=CC(=O)ON=C1 | O=c1cc(F)cno1 | false | CC1CCCC(C)C1 | O=c1cccno1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
126,550 | 4.72278 | 0.78021 | 0.71319 | 2.0134 | 87.4 | -0.2288 | 0.0283 | 0.257 | 1,676.4866 | 0.183131 | -383.306183 | -383.296395 | -383.295451 | -383.342662 | 34.557 | CCCC1=NN(C)C=C1 | CCCc1ccn(C)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 124.187 | 37.203 | 1.3726 | 2 | 0 |
71,917 | 2.56379 | 1.98162 | 1.41263 | 3.4081 | 71.62 | -0.2298 | -0.029 | 0.2008 | 941.9139 | 0.135764 | -421.792211 | -421.784796 | -421.783852 | -421.823915 | 28.889 | CC12CC3OC(C13)C2=O | CC12CC3OC(C1=O)C32 | false | CC1C2CC3CC1(C)C32 | O=C1C2CC3OC1C32 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
17,923 | 3.27433 | 2.2399 | 2.13925 | 2.041 | 59.13 | -0.2428 | 0.0612 | 0.3041 | 731.573 | 0.132496 | -420.862928 | -420.856524 | -420.85558 | -420.893123 | 25.407 | OC1C2COC1CO2 | OC1C2COC1CO2 | true | CC1C2CCC1CC2 | C1OC2COC1C2 | 116.116 | 25.4868 | -0.8551 | 3 | 1 |
40,882 | 3.14288 | 1.4615 | 1.31056 | 0.071 | 88.52 | -0.2708 | 0.0843 | 0.3552 | 1,100.1825 | 0.209126 | -351.139551 | -351.13198 | -351.131036 | -351.171352 | 31.699 | C1CC2(C1)C1CC2CC1 | C1CC2(C1)C1CCC2C1 | false | C1CC2(C1)C1CCC2C1 | C1CC2(C1)C1CCC2C1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
35,421 | 2.92213 | 1.61732 | 1.33493 | 4.0137 | 68.19 | -0.2653 | -0.0009 | 0.2644 | 956.1394 | 0.115101 | -416.820773 | -416.81378 | -416.812836 | -416.852909 | 26.186 | N#CC1CC2N=COC12 | N#CC1CC2N=COC12 | true | CCC1CC2CCCC12 | C1=NC2CCC2O1 | 122.127 | 30.873 | 0.32558 | 3 | 0 |
86,559 | 3.67246 | 0.99598 | 0.95718 | 2.9618 | 78.12 | -0.2461 | 0.0718 | 0.318 | 1,325.8463 | 0.182868 | -424.192017 | -424.183231 | -424.182287 | -424.225998 | 33.201 | OC1CC(C1)C1CCO1 | OC1CC(C2CCO2)C1 | false | CC1CC(C2CCC2)C1 | C1CC(C2CCO2)C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
26,253 | 3.77241 | 1.13541 | 0.89033 | 1.8504 | 81.78 | -0.1856 | 0.0357 | 0.2213 | 1,332.7442 | 0.158921 | -419.245762 | -419.236201 | -419.235256 | -419.280387 | 33.754 | CN(C)C1=NC=C(C)O1 | Cc1cnc(N(C)C)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 126.159 | 35.567 | 1.04902 | 3 | 0 |
18,013 | 4.17356 | 1.47581 | 1.34809 | 1.5906 | 74.5 | -0.236 | 0.0801 | 0.3161 | 1,019.7533 | 0.177619 | -348.977685 | -348.969842 | -348.968898 | -349.010138 | 29.81 | CCC1OC2CCC12 | CCC1OC2CCC12 | true | CCC1CC2CCC12 | C1CC2OCC12 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
42,949 | 2.5745 | 1.9381 | 1.37751 | 4.1302 | 71.02 | -0.2331 | -0.0321 | 0.2009 | 946.4289 | 0.138041 | -421.813409 | -421.806558 | -421.805614 | -421.844684 | 27.306 | O=C1C2CC2C2COC12 | O=C1C2CC2C2COC12 | true | CC1C2CCC2C2CC12 | O=C1C2CC2C2COC12 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
38,946 | 2.96444 | 1.82624 | 1.55398 | 1.4758 | 80.65 | -0.2314 | 0.0839 | 0.3154 | 955.6591 | 0.187462 | -387.092294 | -387.085752 | -387.084808 | -387.122746 | 28.521 | C1C2OC3CCCC2C13 | C1CC2OC3CC2C3C1 | false | C1CC2CC3CC2C3C1 | C1CC2OC3CC2C3C1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
103,700 | 2.78965 | 1.12777 | 0.94026 | 0.8334 | 93.47 | -0.2348 | 0.0557 | 0.2906 | 1,374.2232 | 0.202345 | -351.12295 | -351.112064 | -351.11112 | -351.158227 | 41.015 | CCC1(C)CC1(C)C#C | C#CC1(C)CC1(C)CC | false | CCC1(C)CC1(C)CC | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
95,646 | 2.23832 | 1.52192 | 1.13781 | 1.8646 | 78.75 | -0.237 | -0.0146 | 0.2223 | 1,170.8691 | 0.182504 | -424.262038 | -424.252927 | -424.251982 | -424.295632 | 34.628 | CC1OCCC(=O)C1C | CC1OCCC(=O)C1C | true | CC1CCCC(C)C1C | O=C1CCOCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
55,681 | 2.81235 | 1.1783 | 1.00391 | 3.3136 | 78.87 | -0.2369 | -0.0104 | 0.2264 | 1,276.9627 | 0.179836 | -424.238501 | -424.228522 | -424.227578 | -424.274211 | 36.164 | CC(=O)CC1(C)CCO1 | CC(=O)CC1(C)CCO1 | true | CC(C)CC1(C)CCC1 | C1COC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
92,235 | 2.75351 | 1.70816 | 1.34303 | 2.7527 | 76.99 | -0.2191 | 0.064 | 0.2832 | 1,009.4995 | 0.173468 | -403.108515 | -403.101018 | -403.100073 | -403.140163 | 30.621 | OC1CC2CN3CC3C12 | OC1CC2CN3CC3C12 | true | CC1CC2CC3CC3C12 | C1CC2C1CN1CC21 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
92,708 | 2.04339 | 1.7252 | 1.19529 | 0.2072 | 91.83 | -0.2124 | 0.0341 | 0.2465 | 1,180.3356 | 0.20589 | -351.168875 | -351.159698 | -351.158753 | -351.202246 | 36.215 | CC1CC=C(C)C11CC1 | CC1=CCC(C)C12CC2 | false | CC1CCC(C)C12CC2 | C1=CC2(CC1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
68,563 | 2.53835 | 1.65739 | 1.38474 | 3.1088 | 73.03 | -0.2515 | -0.0153 | 0.2362 | 973.566 | 0.124896 | -400.72669 | -400.719268 | -400.718323 | -400.758294 | 29.576 | OC12CC(C=C1)C2C#N | N#CC1C2C=CC1(O)C2 | false | CCC1C2CCC1(C)C2 | C1=CC2CC1C2 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
70,809 | 2.97117 | 1.56442 | 1.23164 | 3.8111 | 65.55 | -0.2403 | 0.0009 | 0.2412 | 988.4894 | 0.110879 | -457.719086 | -457.711409 | -457.710465 | -457.75077 | 30.284 | OC12CC3(O)C1C2C3=O | O=C1C2C3C1(O)CC23O | false | CC1C2C3C1(C)CC23C | O=C1C2CC3C1C23 | 126.111 | 26.5036 | -1.319 | 3 | 2 |
17,306 | 2.66778 | 2.53043 | 1.75143 | 2.4368 | 68.28 | -0.2157 | 0.0657 | 0.2814 | 817.5788 | 0.141365 | -363.765725 | -363.758285 | -363.757341 | -363.7968 | 29.17 | CC12C(O)C1C1CN21 | CC12C(O)C1C1CN12 | false | CC1C2C3CC3C12C | C1C2C1N1CC21 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
18,211 | 4.2601 | 1.67436 | 1.31218 | 3.4233 | 72.74 | -0.2463 | -0.0546 | 0.1916 | 922.9412 | 0.131558 | -346.618288 | -346.611543 | -346.610599 | -346.649252 | 25.961 | O=CC1=CCC2CC12 | O=CC1=CCC2CC12 | true | CCC1CCC2CC12 | C1=CC2CC2C1 | 108.14 | 30.361 | 1.1515 | 1 | 0 |
67,388 | 2.80291 | 1.59117 | 1.45355 | 2.8694 | 75.88 | -0.2181 | -0.0132 | 0.2049 | 988.2647 | 0.148667 | -401.933662 | -401.926241 | -401.925297 | -401.965326 | 29.526 | CC12C3CN1CC(=O)C23 | CC12C3CN1CC(=O)C32 | false | CC1CC2CC3C1C23C | O=C1CN2CC3C1C32 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
28,027 | 4.12861 | 0.93172 | 0.81268 | 3.4388 | 72.9 | -0.1996 | 0.0178 | 0.2173 | 1,353.373 | 0.113432 | -416.848208 | -416.839862 | -416.838918 | -416.881983 | 30.39 | NC1=CC(CC#N)=CO1 | N#CCc1coc(N)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 122.127 | 32.4374 | 0.92788 | 3 | 1 |
10,421 | 2.6157 | 1.90084 | 1.38499 | 3.2782 | 68.32 | -0.2817 | 0.0236 | 0.3053 | 944.2941 | 0.142449 | -363.864689 | -363.856547 | -363.855602 | -363.897278 | 29.841 | OCC1(CCC1)C#N | N#CC1(CO)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 111.144 | 28.9828 | 0.67258 | 2 | 1 |
86,714 | 2.71974 | 1.41563 | 1.16611 | 3.6665 | 75.71 | -0.2442 | -0.0193 | 0.2249 | 1,122.6785 | 0.158509 | -423.029388 | -423.020974 | -423.02003 | -423.062713 | 31.674 | CC1OC(C=O)C2CC12 | CC1OC(C=O)C2CC12 | true | CCC1CC(C)C2CC12 | C1OCC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
4,557 | 4.03544 | 1.74352 | 1.23132 | 4.5378 | 64.77 | -0.1753 | 0.0527 | 0.228 | 941.2173 | 0.120164 | -396.033394 | -396.025387 | -396.024443 | -396.065515 | 29.14 | CN1C=C(N)NC1=O | Cn1cc(N)[nH]c1=O | false | CC1CC(C)C(C)C1 | O=c1[nH]cc[nH]1 | 113.12 | 30.4461 | -0.7044 | 3 | 2 |
97,564 | 3.04089 | 0.78181 | 0.66144 | 2.4619 | 77.83 | -0.2419 | 0.0201 | 0.262 | 1,675.7633 | 0.14544 | -439.088467 | -439.077749 | -439.076805 | -439.12625 | 37.051 | CC(C#CCO)C(N)=O | CC(C#CCO)C(N)=O | true | CCCCC(C)C(C)C | 127.143 | 33.2202 | -0.8965 | 2 | 2 | |
79,534 | 2.97808 | 1.75406 | 1.65449 | 0.8169 | 73.13 | -0.2343 | 0.0654 | 0.2997 | 910.1524 | 0.162809 | -423.022377 | -423.01577 | -423.014826 | -423.05289 | 28.276 | OC1C2C3CC2OC1C3 | OC1C2CC3CC(O2)C31 | false | CC1C2CC3CC(C2)C31 | C1C2CC3C1CC3O2 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
10,214 | 2.64934 | 1.19229 | 0.87077 | 2.6399 | 65.96 | -0.245 | -0.0336 | 0.2113 | 1,301.0551 | 0.150228 | -422.063946 | -422.054055 | -422.05311 | -422.099662 | 33.235 | COC(CCO)C=O | COC(C=O)CCO | false | CCCC(CC)CC | 118.132 | 28.5638 | -0.4173 | 3 | 1 | |
61,767 | 3.38798 | 0.81191 | 0.75476 | 2.6297 | 82.53 | -0.2261 | -0.0275 | 0.1986 | 1,553.2045 | 0.166339 | -403.101507 | -403.090786 | -403.089842 | -403.137686 | 38.128 | CC(C#C)N(C)CC=O | C#CC(C)N(C)CC=O | false | CCCC(C)C(C)CC | 125.171 | 36.989 | 0.1388 | 2 | 0 | |
125,787 | 3.36194 | 1.56883 | 1.08401 | 3.7097 | 78.03 | -0.2214 | -0.0331 | 0.1883 | 1,072.1285 | 0.125673 | -400.757441 | -400.750234 | -400.74929 | -400.789024 | 27.873 | CC1=NOC2=C1CC=C2 | Cc1noc2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cc2oncc2C1 | 121.139 | 33.978 | 1.55232 | 2 | 0 |
28,834 | 3.19094 | 1.45663 | 1.10425 | 6.2057 | 77.46 | -0.2311 | -0.0696 | 0.1614 | 1,048.4165 | 0.102326 | -432.903058 | -432.895514 | -432.89457 | -432.935106 | 28.501 | NC1=CC=NC(=O)C=N1 | Nc1ccnc(=O)cn1 | false | CC1CCCC(C)CC1 | O=c1cncccn1 | 123.115 | 32.7144 | -0.581 | 4 | 1 |
649 | 5.60754 | 4.61367 | 4.23469 | 1.6503 | 52.41 | -0.2355 | 0.0984 | 0.3339 | 432.4575 | 0.122543 | -270.407057 | -270.402557 | -270.401612 | -270.434586 | 18.239 | C1C2CC1OC2 | C1OC2CC1C2 | false | C1CC2CC1C2 | C1OC2CC1C2 | 84.118 | 22.464 | 0.7952 | 1 | 0 |
55,240 | 3.09473 | 1.28474 | 1.04326 | 0.6347 | 64.34 | -0.257 | 0.0004 | 0.2574 | 1,126.0755 | 0.12518 | -475.109154 | -475.100907 | -475.099963 | -475.142894 | 30.28 | NC(=O)C1CCC(=O)O1 | NC(=O)C1CCC(=O)O1 | true | CC1CCC(C(C)C)C1 | O=C1CCCO1 | 129.115 | 28.3084 | -0.8227 | 3 | 1 |
120,179 | 5.46092 | 0.8442 | 0.82009 | 3.3137 | 70.53 | -0.2567 | -0.0195 | 0.2372 | 1,425.5145 | 0.133278 | -458.884123 | -458.875523 | -458.874579 | -458.91824 | 30.991 | CCOC1C2OC1C2=O | CCOC1C2OC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1O2 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
114,831 | 3.20242 | 1.28876 | 1.23361 | 2.3121 | 77.17 | -0.245 | 0.0876 | 0.3327 | 1,143.0894 | 0.184926 | -424.241532 | -424.233664 | -424.23272 | -424.274026 | 31.191 | CCC1OC2CC1CO2 | CCC1OC2CC1CO2 | true | CCC1CC2CCC1C2 | C1OC2CC1CO2 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
88,724 | 3.48818 | 0.9958 | 0.84263 | 3.147 | 75.68 | -0.2524 | 0.0237 | 0.2761 | 1,347.8071 | 0.133319 | -421.742144 | -421.733195 | -421.732251 | -421.776342 | 33.324 | OC1CC1C1OC1C#C | C#CC1OC1C1CC1O | false | CCC1CC1C1CC1C | C1CC1C1CO1 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
85,807 | 2.61012 | 1.22305 | 1.15811 | 4.0433 | 63.75 | -0.2549 | -0.0651 | 0.1898 | 1,104.9078 | 0.098032 | -473.81721 | -473.808166 | -473.807222 | -473.851323 | 31.866 | OC1CC(O)(C#N)C1=O | N#CC1(O)CC(O)C1=O | false | CCC1(C)CC(C)C1C | O=C1CCC1 | 127.099 | 26.1936 | -1.42522 | 4 | 2 |
48,818 | 2.70826 | 1.64459 | 1.15389 | 5.3116 | 67.87 | -0.243 | -0.0478 | 0.1951 | 1,026.3814 | 0.112487 | -453.939687 | -453.931682 | -453.930738 | -453.972638 | 29.036 | N=C1NCC2OC12C=O | N=C1NCC2OC12C=O | true | CCC12CC1CCC2C | N=C1NCC2OC12 | 126.115 | 29.3974 | -1.09663 | 3 | 2 |
33,079 | 4.55891 | 0.80492 | 0.71679 | 1.545 | 79.15 | -0.2025 | 0.0341 | 0.2366 | 1,607.9697 | 0.160051 | -419.255897 | -419.246746 | -419.245801 | -419.29036 | 33.712 | CCCC1=COC(N)=N1 | CCCc1coc(N)n1 | false | CCCC1CCC(C)C1 | c1cocn1 | 126.159 | 34.9104 | 1.2093 | 3 | 1 |
111,608 | 2.89486 | 1.29394 | 1.23796 | 1.7786 | 81.13 | -0.2505 | 0.0768 | 0.3273 | 1,156.4532 | 0.183785 | -387.066557 | -387.058399 | -387.057455 | -387.099458 | 32.095 | CCC1C2CC3OC3C12 | CCC1C2CC3OC3C12 | true | CCC1C2CC3CC3C12 | C1C2CC2C2OC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
10,076 | 3.48552 | 1.17831 | 0.93735 | 6.3492 | 64.97 | -0.2619 | 0.0277 | 0.2896 | 1,192.1718 | 0.141286 | -401.004155 | -400.995089 | -400.994145 | -401.038257 | 31.92 | OCC(CO)CC#N | N#CCC(CO)CO | false | CCCC(CC)CC | 115.132 | 27.8916 | -0.49912 | 3 | 2 | |
34,201 | 4.16769 | 1.44559 | 1.27654 | 0.6438 | 75.09 | -0.2212 | 0.0105 | 0.2317 | 985.533 | 0.124409 | -400.633943 | -400.627003 | -400.626059 | -400.665056 | 28.081 | C#CC12CN3CC(O1)C23 | C#CC12CN3CC(O1)C32 | false | CCC12CC3CC(C1)C32 | C1C2OC3CN1C23 | 121.139 | 31.798 | -0.545 | 2 | 0 |
79,779 | 2.9667 | 1.99721 | 1.79721 | 1.599 | 73.53 | -0.2033 | 0.0624 | 0.2657 | 845.8613 | 0.150481 | -401.849096 | -401.842796 | -401.841852 | -401.879336 | 26.974 | OC1C2C3CN4C1C2C34 | OC1C2C3CN4C1C2C34 | true | CC1C2C3CC4C1C2C34 | C1C2C3CN4C1C2C34 | 123.155 | 30.7588 | -0.7105 | 2 | 1 |
128,533 | 2.50668 | 1.50357 | 0.94544 | 2.1999 | 76.26 | -0.2224 | -0.0322 | 0.1901 | 1,167.8969 | 0.100808 | -432.823965 | -432.81575 | -432.814805 | -432.857121 | 29.563 | COC1=C(NN=N1)C#C | C#Cc1[nH]nnc1OC | false | CCC1CCCC1CC | c1c[nH]nn1 | 123.115 | 30.8697 | -0.2054 | 3 | 1 |
111,845 | 2.26268 | 1.40754 | 1.11775 | 2.2809 | 78.12 | -0.2489 | 0.068 | 0.317 | 1,197.3677 | 0.18299 | -424.213677 | -424.204566 | -424.203621 | -424.247391 | 34.379 | CC12COCC1C2CO | CC12COCC1C2CO | true | CCC1C2CCCC12C | C1OCC2CC12 | 128.171 | 32.9918 | 0.2612 | 2 | 1 |
6,296 | 4.06112 | 1.09089 | 0.94647 | 4.7574 | 70.14 | -0.2351 | 0.0314 | 0.2665 | 1,254.5575 | 0.163498 | -402.223251 | -402.213546 | -402.212602 | -402.258186 | 34.019 | CC(O)CN(C)C=O | CC(O)CN(C)C=O | true | CCC(C)CC(C)C | 117.148 | 30.3748 | -0.5446 | 2 | 1 | |
5,337 | 5.70532 | 1.53375 | 1.2088 | 0.6398 | 81.2 | -0.2321 | -0.029 | 0.203 | 942.2448 | 0.109052 | -308.307402 | -308.300904 | -308.29996 | -308.337862 | 25.463 | C#CC1=CC=CC=C1 | C#Cc1ccccc1 | false | CCC1CCCCC1 | c1ccccc1 | 102.136 | 34.377 | 1.6679 | 0 | 0 |
17,647 | 3.66406 | 1.51574 | 1.29441 | 3.5977 | 60.94 | -0.2441 | 0.0119 | 0.256 | 964.2004 | 0.130853 | -417.061193 | -417.05296 | -417.052015 | -417.094305 | 29.986 | NC(=O)C(O)C1CN1 | NC(=O)C(O)C1CN1 | true | CC(C)C(C)C1CC1 | C1CN1 | 116.12 | 26.9919 | -2.1956 | 3 | 3 |
3,392 | 4.58039 | 2.33547 | 2.12083 | 3.2892 | 61.4 | -0.2381 | -0.0083 | 0.2297 | 683.2258 | 0.12498 | -308.511516 | -308.505052 | -308.504108 | -308.541725 | 24.491 | CC1C2CC(=O)C12 | CC1C2CC(=O)C12 | true | CC1CC2C(C)C12 | O=C1CC2CC12 | 96.129 | 25.768 | 0.8413 | 1 | 0 |
117,599 | 2.09484 | 1.15004 | 0.96376 | 4.2376 | 77.54 | -0.2713 | -0.0135 | 0.2578 | 1,335.3591 | 0.145928 | -398.139581 | -398.129335 | -398.128391 | -398.175018 | 36.035 | CCNC(C)(C#N)C#N | CCNC(C)(C#N)C#N | true | CCCC(C)(CC)CC | 123.159 | 33.3077 | 0.40176 | 3 | 1 | |
10,010 | 3.33821 | 1.48257 | 1.03315 | 4.7906 | 71.05 | -0.243 | -0.0457 | 0.1973 | 1,075.2866 | 0.104601 | -378.704613 | -378.695796 | -378.694851 | -378.738857 | 30.044 | CN=C(NC=O)C#C | C#CC(=NC)NC=O | false | CCCC(CC)CC | 110.116 | 31.3917 | -0.6061 | 2 | 1 | |
98,327 | 3.5937 | 0.86872 | 0.772 | 4.1039 | 76.02 | -0.255 | 0.0134 | 0.2684 | 1,479.6445 | 0.144841 | -439.069245 | -439.058991 | -439.058046 | -439.105436 | 35.903 | CN(CC#C)C(=O)CO | C#CCN(C)C(=O)CO | false | CCCC(C)C(C)CC | 127.143 | 33.5558 | -0.9297 | 2 | 1 | |
842 | 7.12861 | 2.13449 | 1.6621 | 1.5474 | 56.14 | -0.2026 | 0.0352 | 0.2377 | 723.5225 | 0.103063 | -340.678945 | -340.67244 | -340.671496 | -340.708998 | 24.035 | CC1=COC(N)=N1 | Cc1coc(N)n1 | false | CC1CCC(C)C1 | c1cocn1 | 98.105 | 25.6524 | 0.56522 | 3 | 1 |
29,332 | 1.99501 | 1.8626 | 0.97031 | 2.443 | 86.53 | -0.1788 | 0.0211 | 0.1999 | 1,182.669 | 0.135493 | -380.883533 | -380.87409 | -380.873146 | -380.917537 | 35.124 | CC1=C(C#C)C(N)=CN1 | C#Cc1c(N)c[nH]c1C | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 120.155 | 37.8771 | 0.88662 | 1 | 2 |
36,027 | 1.99651 | 1.59697 | 1.03711 | 5.1767 | 73.42 | -0.2681 | 0.0198 | 0.2879 | 1,155.4435 | 0.121582 | -400.701631 | -400.692447 | -400.691503 | -400.736463 | 32.853 | C#CCC1(CC#N)CO1 | C#CCC1(CC#N)CO1 | true | CCCC1(CCC)CC1 | C1CO1 | 121.139 | 32.363 | 0.69238 | 2 | 0 |
7,871 | 3.80441 | 1.82512 | 1.24293 | 6.5175 | 63.54 | -0.2372 | -0.0868 | 0.1503 | 908.8516 | 0.095146 | -398.663468 | -398.656148 | -398.655204 | -398.695124 | 26.432 | CC1=CC(=O)C(=O)N1 | CC1=CC(=O)C(=O)N1 | true | CC1CC(C)C(C)C1 | O=C1C=CNC1=O | 111.1 | 26.9067 | -0.4109 | 2 | 1 |
33,672 | 3.1269 | 1.47031 | 1.38119 | 3.775 | 73.6 | -0.2533 | 0.0132 | 0.2664 | 977.3692 | 0.126831 | -400.734189 | -400.727412 | -400.726468 | -400.765394 | 26.774 | N#CC12C3CC1COC23 | N#CC12C3COC1C2C3 | false | CCC12C3CCC1C2C3 | C1OC2C3CC1C32 | 121.139 | 29.383 | 0.54488 | 2 | 0 |
31,523 | 3.14915 | 1.12851 | 0.8842 | 2.0659 | 76.85 | -0.188 | 0.0194 | 0.2074 | 1,338.7532 | 0.14857 | -435.306536 | -435.297246 | -435.296302 | -435.340925 | 34.202 | CCC1=NC(N)=C(N)O1 | CCc1nc(N)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 127.147 | 34.7058 | 0.4014 | 4 | 2 |
128,543 | 2.09093 | 1.81419 | 1.01132 | 1.3996 | 63.97 | -0.2058 | 0.0465 | 0.2523 | 1,111.505 | 0.112226 | -491.079041 | -491.070099 | -491.069155 | -491.1127 | 32.099 | COC1=C(O)NN=C1O | COc1c(O)n[nH]c1O | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 130.103 | 28.4693 | -0.1705 | 4 | 3 |
96,566 | 2.39391 | 1.36849 | 1.00637 | 1.3325 | 87.29 | -0.2364 | 0.0104 | 0.2468 | 1,279.5373 | 0.207474 | -388.289724 | -388.280836 | -388.279892 | -388.322757 | 35.168 | CC1CCCOCC=C1 | CC1C=CCOCCC1 | false | CC1CCCCCCC1 | C1=CCOCCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
108,593 | 2.47512 | 1.42352 | 1.21359 | 1.3178 | 78.28 | -0.2449 | 0.0827 | 0.3275 | 1,153.735 | 0.18207 | -424.205016 | -424.195837 | -424.194893 | -424.23871 | 34.267 | COC12COCC1C2C | COC12COCC1C2C | true | CCC12CCCC1C2C | C1OCC2CC12 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
133,650 | 2.50576 | 1.15787 | 1.06669 | 2.5013 | 58.21 | -0.273 | -0.0514 | 0.2216 | 1,192.2841 | 0.118114 | -569.41173 | -569.402054 | -569.401109 | -569.447449 | 33.606 | CC(C)C(=O)C(F)(F)F | CC(C)C(=O)C(F)(F)F | true | CC(C)C(C)C(C)(C)C | 140.104 | 25.9 | 1.7738 | 1 | 0 | |
131,248 | 5.4556 | 1.07805 | 0.90017 | 4.4056 | 67.29 | -0.2559 | -0.0908 | 0.1651 | 1,164.8525 | 0.077833 | -468.822471 | -468.8154 | -468.814456 | -468.85447 | 25.573 | OC1=CN=C(C=O)N=N1 | O=Cc1ncc(O)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 125.087 | 26.8793 | -0.6103 | 5 | 1 |
51,477 | 3.60462 | 1.07563 | 1.06396 | 3.3438 | 73.24 | -0.2377 | 0.0294 | 0.2671 | 1,198.5135 | 0.149266 | -439.092716 | -439.084718 | -439.083774 | -439.126225 | 29.758 | O=CNC1C2CCOC12 | O=CNC1C2CCOC21 | false | CCCC1C2CCCC12 | C1CC2CC2O1 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
47,395 | 2.77454 | 1.52993 | 1.18604 | 3.522 | 72.25 | -0.2497 | 0.0156 | 0.2654 | 1,064.3652 | 0.149464 | -439.0817 | -439.073881 | -439.072937 | -439.114613 | 29.237 | N=C1OCCC11COC1 | N=C1OCCC12COC2 | false | CC1CCCC12CCC2 | N=C1OCCC12COC2 | 127.143 | 31.5477 | 0.40057 | 3 | 1 |
18,408 | 3.03408 | 2.05495 | 1.38079 | 2.0322 | 73.54 | -0.2542 | 0.0797 | 0.3339 | 939.0652 | 0.179957 | -349.005688 | -348.998592 | -348.997648 | -349.036644 | 28.636 | C1CCC2OC2CC1 | C1CCC2OC2CC1 | true | C1CCC2CC2CC1 | C1CCC2OC2CC1 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
3,138 | 5.87136 | 2.01468 | 1.79772 | 1.8523 | 56.81 | -0.2571 | 0.0709 | 0.328 | 730.3707 | 0.124887 | -345.609914 | -345.603221 | -345.602277 | -345.640641 | 24.817 | OCC12CCC1O2 | OCC12CCC1O2 | true | CCC12CCC1C2 | C1CC2OC12 | 100.117 | 23.9238 | -0.0899 | 2 | 1 |
67,907 | 2.43223 | 1.93744 | 1.37041 | 4.4194 | 70.97 | -0.2538 | 0.0075 | 0.2613 | 969.5455 | 0.135951 | -421.817563 | -421.810178 | -421.809234 | -421.849123 | 29.334 | CC12OC(=O)C1C1CC21 | CC12OC(=O)C1C1CC12 | false | CC1CC2(C)C3CC3C12 | O=C1OC2C3CC3C12 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
19,470 | 4.7315 | 1.5007 | 1.4389 | 1.7558 | 71.3 | -0.2339 | 0.0026 | 0.2365 | 951.3847 | 0.154349 | -347.756193 | -347.749094 | -347.74815 | -347.787477 | 27.915 | CCC1C2OC1C=C2 | CCC1C2C=CC1O2 | false | CCC1C2CCC1C2 | C1=CC2CC1O2 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
70,015 | 3.64521 | 1.47689 | 1.22379 | 2.5456 | 73.69 | -0.2201 | 0.0088 | 0.2289 | 1,024.8131 | 0.13751 | -417.950843 | -417.94358 | -417.942635 | -417.98222 | 28.901 | OC12CC1N1CCN=C21 | OC12CC1N1CCN=C12 | false | CC12CC1C1CCCC12 | C1CN2C(=N1)C1CC12 | 124.143 | 32.3628 | -0.7825 | 3 | 1 |
44,914 | 2.97466 | 1.86065 | 1.63773 | 4.0415 | 60.29 | -0.2703 | -0.0176 | 0.2527 | 838.1414 | 0.104331 | -473.874618 | -473.86855 | -473.867606 | -473.90507 | 24.1 | O=C1OC2CC1N=CO2 | O=C1OC2CC1N=CO2 | true | CC1CC2CCCC1C2 | O=C1OC2CC1N=CO2 | 127.099 | 27.862 | -0.3135 | 4 | 0 |
131,192 | 3.58639 | 1.62672 | 1.12702 | 3.4359 | 71.92 | -0.2122 | -0.0363 | 0.1759 | 993.9941 | 0.103856 | -432.870334 | -432.863771 | -432.862827 | -432.901209 | 25.654 | OC1=C2C=CCN2N=N1 | Oc1nnn2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cnnn2C1 | 123.115 | 30.7208 | 0.0105 | 4 | 1 |
128,781 | 4.92331 | 0.83122 | 0.7182 | 2.8901 | 72.87 | -0.2259 | 0.0084 | 0.2343 | 1,543.0114 | 0.135624 | -455.126344 | -455.117336 | -455.116392 | -455.161049 | 32.021 | COCC1=CC(N)=NO1 | COCc1cc(N)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 128.131 | 31.6284 | 0.4032 | 4 | 1 |
16,641 | 3.01221 | 2.40472 | 1.58034 | 4.5081 | 60.12 | -0.2346 | -0.0223 | 0.2124 | 799.5158 | 0.119696 | -399.794182 | -399.787224 | -399.786279 | -399.82563 | 26.418 | OC1C2NC2CC1=O | O=C1CC2NC2C1O | false | CC1CC2CC2C1C | O=C1CC2NC2C1 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
96,837 | 3.29462 | 1.11798 | 0.86714 | 0.8909 | 80.48 | -0.247 | -0.0063 | 0.2406 | 1,350.4589 | 0.159488 | -419.273942 | -419.264677 | -419.263732 | -419.308621 | 33.494 | CN=C1CC(C)C(=O)N1 | CN=C1CC(C)C(=O)N1 | true | CCC1CC(C)C(C)C1 | N=C1CCC(=O)N1 | 126.159 | 35.2827 | 0.1707 | 2 | 1 |
76,947 | 2.39742 | 1.18204 | 0.98657 | 3.5923 | 85.22 | -0.239 | -0.0154 | 0.2235 | 1,311.2515 | 0.181392 | -387.081354 | -387.07203 | -387.071086 | -387.115736 | 34.655 | CC1C(C=O)C11CCC1 | CC1C(C=O)C12CCC2 | false | CCC1C(C)C12CCC2 | C1CC2(C1)CC2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
52,734 | 1.75082 | 0.91073 | 0.62442 | 3.0371 | 88.43 | -0.2405 | -0.0297 | 0.2108 | 1,798.3165 | 0.131113 | -384.647188 | -384.635902 | -384.634958 | -384.687585 | 36.179 | CC#CC(C=O)C#CC | CC#CC(C#CC)C=O | false | CCCC(CC)CCC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
38,788 | 2.56396 | 2.25951 | 1.83914 | 0.1686 | 83.26 | -0.2503 | 0.0763 | 0.3267 | 880.963 | 0.187368 | -349.928821 | -349.922766 | -349.921822 | -349.95869 | 27.512 | C1C2CC3CC4C1C2C34 | C1C2CC3C4CC1C4C23 | false | C1C2CC3C4CC1C4C23 | C1C2CC3C4CC1C4C23 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
102,231 | 2.27927 | 1.19755 | 0.9014 | 4.2065 | 70.65 | -0.2864 | 0.0022 | 0.2886 | 1,314.4214 | 0.133646 | -455.152494 | -455.142549 | -455.141605 | -455.188209 | 34.475 | CC(=N)OC(CO)C#N | CC(=N)OC(C#N)CO | false | CCC(CC)CC(C)C | 128.131 | 30.9725 | -0.11535 | 4 | 2 | |
44,236 | 4.08079 | 1.25374 | 1.18838 | 4.3218 | 69.73 | -0.2361 | 0.007 | 0.2432 | 1,060.7973 | 0.124494 | -437.85546 | -437.848149 | -437.847205 | -437.887322 | 28.51 | O=C1NC2C1OC21CC1 | O=C1NC2C1OC21CC1 | true | CC1CC2C1CC21CC1 | O=C1NC2C1OC21CC1 | 125.127 | 28.7687 | -0.5838 | 2 | 1 |
47,014 | 3.95912 | 1.34864 | 1.05032 | 1.8905 | 75.07 | -0.254 | -0.0407 | 0.2133 | 1,087.678 | 0.126252 | -437.867352 | -437.860286 | -437.859341 | -437.898909 | 27.418 | N=C1OCC2OCC2=C1 | N=C1C=C2COC2CO1 | false | CC1CCC2CCC2C1 | N=C1C=C2COC2CO1 | 125.127 | 31.5017 | 0.31907 | 3 | 1 |
33,987 | 2.35395 | 1.7587 | 1.21706 | 2.6323 | 75.07 | -0.2542 | -0.0014 | 0.2527 | 1,024.9373 | 0.125434 | -396.863208 | -396.855601 | -396.854656 | -396.895367 | 29.204 | N#CC12NC1CC21CN1 | N#CC12NC1CC21CN1 | true | CCC12CC1CC21CC1 | C1NC12CC1NC12 | 121.143 | 30.6184 | -1.03372 | 3 | 2 |
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