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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
296 | 5.16119 | 3.14248 | 2.83176 | 1.888 | 56.09 | -0.2425 | 0.0728 | 0.3154 | 569.1031 | 0.142192 | -271.618179 | -271.611373 | -271.610429 | -271.649191 | 24.362 | CC1(C)COC1 | CC1(C)COC1 | true | CC1(C)CCC1 | C1COC1 | 86.134 | 24.6 | 1.0428 | 1 | 0 |
35,317 | 4.42178 | 1.01124 | 0.91266 | 1.4066 | 85.08 | -0.2324 | 0.0105 | 0.2429 | 1,291.96 | 0.147903 | -364.759959 | -364.751801 | -364.750856 | -364.792827 | 31.879 | C#CC1CC2(CN2)C=C1 | C#CC1C=CC2(CN2)C1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CN2 | 119.167 | 36.8137 | 0.5377 | 1 | 1 |
119,241 | 2.04171 | 1.14823 | 0.87815 | 3.4436 | 83.15 | -0.246 | 0.0297 | 0.2757 | 1,447.1726 | 0.19299 | -404.369482 | -404.35925 | -404.358306 | -404.405395 | 37.255 | CCCC1(CC1)NC=O | CCCC1(NC=O)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 127.187 | 36.0727 | 1.0651 | 1 | 1 |
33,539 | 2.48529 | 1.47828 | 1.18743 | 2.7433 | 80.13 | -0.2543 | 0.0222 | 0.2765 | 1,123.5873 | 0.159642 | -382.041171 | -382.03262 | -382.031676 | -382.074559 | 32.199 | N#CC1(CCC1)N1CC1 | N#CC1(N2CC2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(N2CC2)C1 | 122.171 | 33.768 | 0.74828 | 2 | 0 |
118,067 | 3.52513 | 0.69017 | 0.60769 | 0.0657 | 86.17 | -0.2485 | 0.068 | 0.3166 | 1,954.1823 | 0.225822 | -426.636155 | -426.624241 | -426.623297 | -426.673622 | 42.934 | CCCC(O)C(O)CC | CCCC(O)C(O)CC | true | CCCC(C)C(C)CC | 132.203 | 37.2126 | 0.9183 | 2 | 2 | |
109,458 | 2.39014 | 1.50141 | 1.02455 | 3.3994 | 69.64 | -0.2532 | -0.0021 | 0.2511 | 1,171.1127 | 0.134088 | -458.952784 | -458.944098 | -458.943154 | -458.986568 | 31.385 | COC1C(=O)OC11CC1 | COC1C(=O)OC12CC2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
19,734 | 3.8348 | 2.42461 | 2.22444 | 1.4727 | 69.54 | -0.233 | 0.0964 | 0.3295 | 717.9092 | 0.15845 | -347.79756 | -347.792094 | -347.79115 | -347.826733 | 23.754 | C1C2CC3COC2C13 | C1OC2C3CC1C2C3 | false | C1CC2C3CC1C2C3 | C1OC2C3CC1C2C3 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
73,277 | 2.37929 | 1.80909 | 1.37488 | 2.5338 | 70.65 | -0.2515 | 0.0687 | 0.3202 | 1,008.717 | 0.159913 | -460.14405 | -460.136134 | -460.135189 | -460.176391 | 30.56 | CC12COC1COCO2 | CC12COC1COCO2 | true | CC12CCCCC1CC2 | C1OCC2OCC2O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
514 | 28.35195 | 1.3265 | 1.27733 | 5.7112 | 52.46 | -0.2849 | -0.0526 | 0.2323 | 831.3517 | 0.060584 | -284.062954 | -284.056563 | -284.055619 | -284.092997 | 20.574 | OCC#CC#N | N#CC#CCO | false | CCCCCC | 81.074 | 20.4748 | -0.49432 | 2 | 1 | |
76,507 | 2.97306 | 1.29167 | 1.15239 | 1.1631 | 83.57 | -0.2127 | 0.0813 | 0.294 | 1,181.4016 | 0.181914 | -383.189245 | -383.180273 | -383.179329 | -383.222588 | 34.441 | CC1N(C)C11CC2NC12 | CC1N(C)C12CC1NC12 | false | CC1C(C)C12CC1CC12 | C1NC12CC1NC12 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
71,611 | 2.77917 | 1.67146 | 1.5329 | 0.0901 | 87.96 | -0.2716 | 0.0866 | 0.3581 | 1,026.3347 | 0.209645 | -351.170773 | -351.163434 | -351.16249 | -351.201859 | 31.638 | CC12CC3C1CCC3C2 | CC12CC3CCC1C3C2 | false | CC12CC3CCC1C3C2 | C1CC2C3CC1C2C3 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
87,156 | 3.42212 | 0.99056 | 0.96889 | 2.9417 | 78.28 | -0.2419 | 0.0755 | 0.3174 | 1,321.1826 | 0.181334 | -424.181438 | -424.171877 | -424.170933 | -424.216935 | 35.178 | CC1(CC1O)C1COC1 | CC1(C2COC2)CC1O | false | CC1CC1(C)C1CCC1 | C1CC1C1COC1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
4,874 | 6.74009 | 1.22994 | 1.05361 | 3.4502 | 60.18 | -0.1965 | 0.044 | 0.2404 | 1,043.7849 | 0.108164 | -415.888651 | -415.880956 | -415.880012 | -415.92125 | 27.558 | OCC1=CN=C(O)N1 | OCc1cnc(O)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 114.104 | 26.1753 | -0.3924 | 3 | 3 |
19,261 | 3.42844 | 1.90842 | 1.40738 | 3.8198 | 68.09 | -0.2376 | 0.0042 | 0.2417 | 899.785 | 0.129851 | -379.862855 | -379.855029 | -379.854085 | -379.894901 | 28.676 | CN=C1C(O)C2CN12 | CN=C1C(O)C2CN12 | true | CCC1C(C)C2CC12 | N=C1CC2CN12 | 112.132 | 29.8598 | -0.9266 | 2 | 1 |
89,661 | 2.97018 | 1.26913 | 1.05568 | 1.5409 | 88.32 | -0.2167 | 0.0327 | 0.2494 | 1,220.082 | 0.169084 | -365.951078 | -365.941681 | -365.940737 | -365.984633 | 36.111 | CC1CC2(NC12C)C#C | C#CC12CC(C)C1(C)N2 | false | CCC12CC(C)C1(C)C2 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
42,149 | 3.57089 | 0.74319 | 0.64626 | 6.0576 | 84.61 | -0.2837 | -0.1004 | 0.1833 | 1,659.7168 | 0.099692 | -399.523571 | -399.514784 | -399.513839 | -399.5588 | 30.122 | O=C(C#N)C#CC1CC1 | N#CC(=O)C#CC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 119.123 | 31.12 | 0.49248 | 2 | 0 |
41,416 | 3.22647 | 1.92334 | 1.52633 | 1.3896 | 77.39 | -0.2271 | 0.0955 | 0.3226 | 913.284 | 0.162233 | -385.843472 | -385.837057 | -385.836113 | -385.873816 | 27.642 | C1CC23OCC4C(C24)C13 | C1OC23CCC2C2C1C23 | false | C1CC23CCC2C2C1C23 | C1OC23CCC2C2C1C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
6,183 | 3.94342 | 1.53898 | 1.43389 | 4.1513 | 67.37 | -0.2406 | -0.0494 | 0.1912 | 919.9071 | 0.129323 | -383.776531 | -383.768771 | -383.767827 | -383.808606 | 29.402 | CC1(O)CC(=O)C=C1 | CC1(O)C=CC(=O)C1 | false | CC1CCC(C)(C)C1 | O=C1C=CCC1 | 112.128 | 29.3878 | 0.2664 | 2 | 1 |
16,580 | 3.19334 | 1.89212 | 1.52366 | 2.3746 | 69.14 | -0.2261 | -0.0202 | 0.2059 | 898.1506 | 0.14096 | -363.831179 | -363.823219 | -363.822275 | -363.86338 | 29.283 | CC1C2C(N2C)C1=O | CC1C(=O)C2C1N2C | false | CC1C(C)C2C(C)C12 | O=C1CC2NC12 | 111.144 | 29.51 | -0.1122 | 2 | 0 |
70,630 | 2.42237 | 1.86619 | 1.32765 | 1.2043 | 70.88 | -0.2302 | 0.0546 | 0.2848 | 991.0263 | 0.148257 | -439.031819 | -439.024027 | -439.023083 | -439.063767 | 31.038 | OC12CC1OCC21CN1 | OC12CC1OCC21CN1 | true | CC12CC1CCC21CC1 | C1C2OCC3(CN3)C12 | 127.143 | 30.0405 | -1.138 | 3 | 2 |
128,060 | 4.5515 | 1.0763 | 0.87528 | 2.2845 | 69.84 | -0.225 | -0.0448 | 0.1802 | 1,258.1871 | 0.114683 | -446.297921 | -446.289425 | -446.288481 | -446.332306 | 29.132 | CNC(=N)C1=NNN=N1 | CNC(=N)c1nn[nH]n1 | false | CCC(C)C1CCCC1 | c1nn[nH]n1 | 126.123 | 30.0661 | -1.25553 | 4 | 3 |
65,776 | 2.59399 | 1.26621 | 1.0825 | 3.6535 | 71.45 | -0.2422 | -0.0168 | 0.2253 | 1,193.6105 | 0.156929 | -460.178474 | -460.169152 | -460.168207 | -460.213453 | 33.324 | CC1(CC=O)OCCO1 | CC1(CC=O)OCCO1 | true | CCCC1(C)CCCC1 | C1COCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
17,332 | 3.53264 | 2.20023 | 1.85377 | 1.1705 | 66.89 | -0.2233 | 0.0709 | 0.2943 | 787.8408 | 0.143036 | -363.824207 | -363.817513 | -363.816569 | -363.854606 | 26.801 | CC12CN1CC1OC21 | CC12CN1CC1OC12 | false | CC12CC1CC1CC12 | C1C2OC2C2CN12 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
6,347 | 3.82492 | 1.25259 | 0.99458 | 2.3568 | 67.22 | -0.2424 | -0.0308 | 0.2116 | 1,181.8644 | 0.139912 | -401.059323 | -401.049858 | -401.048914 | -401.094895 | 31.946 | CNC(=O)CC(C)=O | CNC(=O)CC(C)=O | true | CCC(C)CC(C)C | 115.132 | 29.3647 | -0.2885 | 2 | 1 | |
115,324 | 2.94337 | 1.27229 | 1.00995 | 1.934 | 65.07 | -0.2601 | -0.046 | 0.2141 | 1,187.1239 | 0.134394 | -496.099733 | -496.090803 | -496.089859 | -496.133893 | 31.912 | COC1OCC(O)C1=O | COC1OCC(O)C1=O | true | CCC1CCC(C)C1C | O=C1CCOC1 | 132.115 | 27.7628 | -1.0809 | 4 | 1 |
127,812 | 2.52528 | 1.9055 | 1.09345 | 2.6383 | 70.39 | -0.2476 | -0.0511 | 0.1965 | 1,022.5006 | 0.101522 | -466.15799 | -466.150001 | -466.149057 | -466.191024 | 28.634 | CN1N=NNC(=N)C1=O | Cn1nn[nH]c(=N)c1=O | false | CC1CCCC(C)C1C | N=c1[nH]nn[nH]c1=O | 127.107 | 27.4784 | -2.01713 | 5 | 2 |
128,215 | 3.32562 | 1.42905 | 1.00579 | 5.9856 | 75.69 | -0.2187 | -0.0574 | 0.1614 | 1,115.5727 | 0.112724 | -453.949428 | -453.941095 | -453.940151 | -453.983353 | 29.704 | CNC1=CC=NOC1=O | CNc1ccnoc1=O | false | CCC1CCCCC1C | O=c1cccno1 | 126.115 | 32.3197 | 0.0765 | 4 | 1 |
31,241 | 2.38854 | 1.31257 | 0.92267 | 2.5748 | 80.03 | -0.1932 | 0.0216 | 0.2148 | 1,316.7151 | 0.159721 | -419.23875 | -419.229389 | -419.228445 | -419.273878 | 33.345 | CCC1=C(NC)OC=N1 | CCc1ncoc1NC | false | CCC1CCCC1CC | c1cocn1 | 126.159 | 35.4277 | 1.2787 | 3 | 1 |
131,285 | 3.39922 | 1.1309 | 0.89634 | 2.706 | 63.7 | -0.25 | -0.0409 | 0.209 | 1,212.4725 | 0.101213 | -470.033918 | -470.025817 | -470.024873 | -470.068431 | 28.013 | OC1=NC=NN1CC=O | O=CCn1ncnc1O | false | CCCC1CCCC1C | c1nc[nH]n1 | 127.103 | 27.7508 | -0.8174 | 5 | 1 |
30,102 | 3.63037 | 1.05625 | 1.05154 | 3.0782 | 83.75 | -0.1918 | 0.0417 | 0.2335 | 1,248.7634 | 0.161407 | -382.08419 | -382.075868 | -382.074924 | -382.117583 | 31.874 | CC1NC1C1=CC=CN1 | CC1NC1c1ccc[nH]1 | false | CC1CC1C1CCCC1 | c1c[nH]c(C2CN2)c1 | 122.171 | 36.1314 | 1.0475 | 1 | 2 |
70,443 | 3.09999 | 1.30021 | 1.20022 | 1.9366 | 75.2 | -0.2331 | 0.0722 | 0.3054 | 1,127.5987 | 0.158233 | -422.958737 | -422.950424 | -422.94948 | -422.991657 | 31.7 | CC12CC1OC2C1CO1 | CC12CC1OC2C1CO1 | true | CC12CC1CC2C1CC1 | C1OC1C1OC2CC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
41,179 | 3.09799 | 1.80757 | 1.66089 | 1.6254 | 76.32 | -0.226 | 0.0139 | 0.2399 | 893.4238 | 0.150518 | -401.86602 | -401.859657 | -401.858713 | -401.896276 | 27.349 | C1CC23CC(OC=N2)C13 | C1=NC23CCC2C(C3)O1 | false | C1CC2CC3(C1)CCC23 | C1=NC23CCC2C(C3)O1 | 123.155 | 33.437 | 0.966 | 2 | 0 |
26,175 | 3.86286 | 0.89866 | 0.87132 | 1.5995 | 90.99 | -0.1898 | 0.0538 | 0.2436 | 1,497.9589 | 0.194003 | -367.267715 | -367.25767 | -367.256726 | -367.302946 | 37.269 | CC(C)C1=CC(C)=CN1 | Cc1c[nH]c(C(C)C)c1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 123.199 | 39.6187 | 2.44652 | 0 | 1 |
90,468 | 2.24871 | 1.86178 | 1.38291 | 3.6638 | 71.88 | -0.2454 | 0.0133 | 0.2587 | 976.1641 | 0.137048 | -417.99226 | -417.984167 | -417.983223 | -418.025257 | 30.245 | OC1CC2C(C#N)N2C1 | N#CC1C2CC(O)CN12 | false | CCC1C2CC(C)CC12 | C1CC2CN2C1 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
12,081 | 3.81374 | 1.64036 | 1.50466 | 1.0863 | 63.89 | -0.2289 | 0.0617 | 0.2905 | 893.9988 | 0.141994 | -400.940146 | -400.932409 | -400.931464 | -400.971859 | 29.861 | OCC1(O)CC2NC12 | OCC1(O)CC2NC21 | false | CCC1(C)CC2CC21 | C1CC2NC12 | 115.132 | 27.3643 | -1.5461 | 3 | 3 |
42,196 | 3.09847 | 1.37165 | 1.06319 | 2.5924 | 77.21 | -0.2487 | -0.0623 | 0.1864 | 1,119.0596 | 0.123089 | -400.677685 | -400.669457 | -400.668513 | -400.71087 | 30.628 | O=C(C#C)C12CN1CC2 | C#CC(=O)C12CCN1C2 | false | CCC(C)C12CCC1C2 | C1CN2CC12 | 121.139 | 32.761 | -0.3532 | 2 | 0 |
116,860 | 3.73565 | 0.56265 | 0.55214 | 1.4259 | 92.05 | -0.242 | 0.0621 | 0.3041 | 2,144.6713 | 0.202239 | -388.27283 | -388.261087 | -388.260143 | -388.310696 | 41.82 | CC(C)(C)C#CCCO | CC(C)(C)C#CCCO | true | CCCCCC(C)(C)C | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
3,340 | 4.02485 | 3.12783 | 2.14501 | 1.3359 | 63.15 | -0.245 | 0.0851 | 0.3301 | 662.3742 | 0.15149 | -309.710338 | -309.704381 | -309.703437 | -309.739883 | 23.686 | C1C2CCOCC12 | C1CC2CC2CO1 | false | C1CCC2CC2C1 | C1CC2CC2CO1 | 98.145 | 27.033 | 1.0428 | 1 | 0 |
9,469 | 3.14004 | 1.73899 | 1.56708 | 3.5949 | 60.21 | -0.248 | -0.0608 | 0.1872 | 859.6294 | 0.104742 | -419.687744 | -419.680128 | -419.679184 | -419.719822 | 27.694 | OC1(CCC1=O)C=O | O=CC1(O)CCC1=O | false | CCC1(C)CCC1C | O=C1CCC1 | 114.1 | 25.2548 | -0.7207 | 3 | 1 |
32,727 | 2.88774 | 0.99823 | 0.79031 | 1.6996 | 90.66 | -0.189 | 0.0514 | 0.2404 | 1,530.5255 | 0.19434 | -367.266637 | -367.256592 | -367.255647 | -367.302687 | 36.597 | CCCC1=C(C)C=CN1 | CCCc1[nH]ccc1C | false | CCCC1CCCC1C | c1cc[nH]c1 | 123.199 | 39.5247 | 2.27562 | 0 | 1 |
79,090 | 3.00328 | 1.60537 | 1.3862 | 1.5185 | 79.51 | -0.2146 | 0.011 | 0.2256 | 1,009.3491 | 0.159368 | -385.83831 | -385.830534 | -385.829589 | -385.869984 | 31.543 | CC1C2C3C=CC2C13O | CC1C2C3C=CC2C13O | true | CC1C2C3CCC2C13C | C1=CC2C3CC2C13 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
47,691 | 2.45345 | 1.73895 | 1.11667 | 4.3403 | 70.02 | -0.2434 | 0.0119 | 0.2553 | 1,056.7799 | 0.126862 | -471.221122 | -471.213365 | -471.212421 | -471.253989 | 28.989 | N=C1NC(=N)OCCO1 | N=C1NC(=N)OCCO1 | true | CC1CCCCC(C)C1 | N=C1NC(=N)OCCO1 | 129.119 | 30.4931 | -0.50766 | 4 | 3 |
99,470 | 2.01339 | 1.31993 | 0.95669 | 1.7954 | 73.8 | -0.2439 | -0.0945 | 0.1494 | 1,260.8631 | 0.120362 | -437.844227 | -437.83414 | -437.833196 | -437.880245 | 34.44 | CNC(C#C)C(=O)C=O | C#CC(NC)C(=O)C=O | false | CCC(C)C(CC)CC | 125.127 | 32.7517 | -1.0244 | 3 | 1 | |
464 | 6.77781 | 3.51016 | 2.61055 | 1.4505 | 55 | -0.2302 | 0.0182 | 0.2484 | 531.8706 | 0.120101 | -270.437636 | -270.4318 | -270.430856 | -270.466917 | 21.19 | CC1OCC=C1 | CC1C=CCO1 | false | CC1CCCC1 | C1=CCOC1 | 84.118 | 24.554 | 0.9613 | 1 | 0 |
90,207 | 3.09848 | 1.77087 | 1.54965 | 1.209 | 75.8 | -0.2139 | 0.0444 | 0.2582 | 928.221 | 0.147748 | -401.769079 | -401.762037 | -401.761092 | -401.800037 | 29.05 | CC1OC23CC4C2NC134 | CC1OC23CC4C2NC143 | false | CC1CC23CC4C2CC143 | C1OC23CC4C2NC143 | 123.155 | 31.0397 | -0.112 | 2 | 1 |
57,196 | 2.31945 | 1.32579 | 1.0543 | 3.3413 | 86.27 | -0.2308 | 0.0336 | 0.2643 | 1,302.3177 | 0.214499 | -405.584239 | -405.573013 | -405.572069 | -405.620315 | 41.832 | CN(C(C)=O)C(C)(C)C | CC(=O)N(C)C(C)(C)C | false | CC(C)C(C)C(C)(C)C | 129.203 | 38.197 | 1.2632 | 1 | 0 | |
22,252 | 1.7156 | 1.59287 | 1.00856 | 3.2577 | 76.34 | -0.2484 | -0.0378 | 0.2106 | 1,251.2244 | 0.157028 | -456.347492 | -456.336926 | -456.335982 | -456.383697 | 38.015 | CC(C)C(=NO)C(N)=O | CC(C)C(=NO)C(N)=O | true | CCC(C(C)C)C(C)C | 130.147 | 33.2539 | -0.0421 | 3 | 2 | |
44,057 | 2.67401 | 1.75549 | 1.59075 | 4.4945 | 68.1 | -0.2417 | 0.0118 | 0.2535 | 910.6737 | 0.125044 | -437.829808 | -437.822697 | -437.821753 | -437.861188 | 28.013 | O=C1NC23CCC12OC3 | O=C1NC23CCC12OC3 | true | CC1CC23CCC12CC3 | O=C1NC23CCC12OC3 | 125.127 | 28.7907 | -0.5822 | 2 | 1 |
122,831 | 3.96981 | 0.6219 | 0.58874 | 1.4496 | 80.27 | -0.2237 | 0.0153 | 0.239 | 1,998.861 | 0.192387 | -441.512913 | -441.501747 | -441.500803 | -441.550878 | 38.12 | CCCNCC(=O)OC | CCCNCC(=O)OC | true | CCCCCC(C)CC | 131.175 | 35.1767 | 0.159 | 3 | 1 | |
53,426 | 3.24058 | 0.94379 | 0.77107 | 2.0698 | 81.6 | -0.2177 | -0.0203 | 0.1974 | 1,494.0902 | 0.147233 | -401.941094 | -401.931735 | -401.930791 | -401.977104 | 32.914 | CC#CC1CNCC1=O | CC#CC1CNCC1=O | true | CCCC1CCCC1C | O=C1CCNC1 | 123.155 | 34.8167 | -0.2018 | 2 | 1 |
27,797 | 2.12566 | 1.8124 | 0.98424 | 3.6356 | 73.7 | -0.2259 | -0.045 | 0.1809 | 1,137.5596 | 0.113356 | -454.003704 | -453.995845 | -453.994901 | -454.036355 | 29.386 | CC1=CC(O)=NC(=N)O1 | Cc1cc(O)nc(=N)o1 | false | CC1CC(C)CC(C)C1 | N=c1nccco1 | 126.115 | 28.7595 | 0.16809 | 4 | 2 |
12,177 | 3.79113 | 1.4985 | 1.13509 | 2.5167 | 64.19 | -0.2576 | -0.0453 | 0.2123 | 1,005.2025 | 0.117157 | -399.825444 | -399.81741 | -399.816466 | -399.858475 | 27.977 | CC1N(CC1=O)C=O | CC1C(=O)CN1C=O | false | CCC1CC(C)C1C | O=C1CNC1 | 113.116 | 27.239 | -0.584 | 2 | 0 |
66,951 | 2.53339 | 1.97945 | 1.42509 | 0.9975 | 75.41 | -0.2208 | 0.0641 | 0.2849 | 954.601 | 0.147756 | -401.844484 | -401.837147 | -401.836202 | -401.875726 | 30.259 | OC12C3CN(C13)C21CC1 | OC12C3CN(C31)C21CC1 | false | CC12C3CC(C31)C21CC1 | C1C2C3C2C2(CC2)N13 | 123.155 | 30.8988 | -0.4223 | 2 | 1 |
14,120 | 3.88251 | 1.86547 | 1.43875 | 4.9435 | 61.61 | -0.254 | 0.003 | 0.257 | 853.9875 | 0.12044 | -399.794593 | -399.787808 | -399.786864 | -399.825691 | 25.822 | [O-]C(=O)C12CC1C[NH2+]2 | O=C([O-])C12CC1C[NH2+]2 | false | CC(C)C12CCC1C2 | C1[NH2+]C2CC12 | 113.116 | 22.6374 | -2.928 | 2 | 1 |
51,147 | 3.29114 | 1.21314 | 0.97679 | 3.7673 | 64.41 | -0.2746 | -0.0186 | 0.256 | 1,157.8014 | 0.099446 | -473.797626 | -473.78971 | -473.788766 | -473.831361 | 28.172 | N=COC12CC1OC2=O | N=COC12CC1OC2=O | true | CCCC12CC1CC2C | O=C1OC2CC12 | 127.099 | 27.0967 | -0.32203 | 4 | 1 |
42,810 | 3.92356 | 1.18492 | 1.15467 | 2.0591 | 72.78 | -0.2564 | -0.0278 | 0.2286 | 1,076.0927 | 0.126291 | -400.767265 | -400.760036 | -400.759091 | -400.799143 | 27.808 | O=C1C2CC1C(C2)C#N | N#CC1CC2CC1C2=O | false | CCC1CC2CC1C2C | O=C1C2CCC1C2 | 121.139 | 30.324 | 0.73508 | 2 | 0 |
132,820 | 2.47741 | 1.87664 | 1.06779 | 1.359 | 60.24 | -0.2509 | -0.0213 | 0.2297 | 991.9301 | 0.078882 | -513.97418 | -513.967305 | -513.966361 | -514.005535 | 26.087 | OC1=NC=NC(O)=C1F | Oc1ncnc(O)c1F | false | CC1CCCC(C)C1C | c1cncnc1 | 130.078 | 25.3196 | 0.0269 | 4 | 2 |
72,500 | 2.50916 | 1.7225 | 1.44232 | 1.7377 | 76.48 | -0.2436 | 0.0727 | 0.3164 | 1,006.6464 | 0.185522 | -424.247819 | -424.240265 | -424.239321 | -424.279124 | 31.844 | OC12CCC(C1)OCC2 | OC12CCOC(CC1)C2 | false | CC12CCCC(CC1)C2 | C1CC2CCC(C2)O1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
55,313 | 2.4592 | 1.53001 | 1.12521 | 5.0233 | 71.72 | -0.2447 | 0.0178 | 0.2625 | 1,108.4091 | 0.148637 | -439.085367 | -439.077226 | -439.076282 | -439.118603 | 30.772 | [O-]C(=O)C1[NH2+]CC11CC1 | O=C([O-])C1[NH2+]CC12CC2 | false | CC(C)C1CCC12CC2 | C1CC12C[NH2+]C2 | 127.143 | 27.2544 | -2.5379 | 2 | 1 |
4,857 | 4.8242 | 1.49676 | 1.18811 | 2.6229 | 64.73 | -0.2139 | 0.0161 | 0.23 | 998.519 | 0.118354 | -399.827946 | -399.82001 | -399.819066 | -399.861098 | 27.412 | COC1=CN=C(C)O1 | COc1cnc(C)o1 | false | CCC1CCC(C)C1 | c1cocn1 | 113.116 | 27.792 | 0.99162 | 3 | 0 |
55,978 | 3.4776 | 0.91543 | 0.83126 | 3.6722 | 67.33 | -0.2664 | -0.0056 | 0.2607 | 1,391.6219 | 0.123252 | -475.077731 | -475.068655 | -475.06771 | -475.113391 | 31.135 | CC(=O)NC1COC1=O | CC(=O)NC1COC1=O | true | CC(C)CC1CCC1C | O=C1CCO1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
101,681 | 4.40894 | 0.65547 | 0.59673 | 1.2308 | 79.13 | -0.2579 | 0.0534 | 0.3113 | 1,904.0777 | 0.203931 | -462.563829 | -462.552897 | -462.551953 | -462.600043 | 40.174 | CCC(O)CC(O)CO | CCC(O)CC(O)CO | true | CCC(C)CC(C)CC | 134.175 | 34.0074 | -0.4994 | 3 | 3 | |
9,655 | 3.58332 | 1.39589 | 1.35289 | 2.8279 | 63.41 | -0.2597 | 0.009 | 0.2687 | 973.0424 | 0.116608 | -399.773602 | -399.765127 | -399.764183 | -399.806498 | 30.098 | COC1CC1(O)C#N | COC1CC1(O)C#N | true | CCC1CC1(C)CC | C1CC1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
88,520 | 2.56063 | 1.24205 | 1.14425 | 1.535 | 79.99 | -0.2329 | -0.0281 | 0.2048 | 1,193.5534 | 0.16932 | -403.107689 | -403.098429 | -403.097485 | -403.142496 | 34.27 | CN1CC1C1(CC1)C=O | CN1CC1C1(C=O)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CN1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
13,240 | 7.52827 | 0.86012 | 0.8156 | 4.3222 | 73.43 | -0.2411 | 0.0243 | 0.2654 | 1,380.3558 | 0.154808 | -343.974262 | -343.966042 | -343.965097 | -344.007761 | 29.578 | N#CCNC1CCC1 | N#CCNC1CCC1 | true | CCCCC1CCC1 | C1CCC1 | 110.16 | 31.2547 | 0.65208 | 2 | 1 |
65,034 | 2.4901 | 1.37907 | 1.23212 | 1.6617 | 84.46 | -0.2584 | 0.0821 | 0.3405 | 1,181.7091 | 0.204338 | -388.269932 | -388.260361 | -388.259416 | -388.303876 | 37.067 | CC1(CO1)C1(C)CCC1 | CC1(C2(C)CO2)CCC1 | false | CC1(C2(C)CC2)CCC1 | C1CC(C2CO2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
25,598 | 6.16662 | 0.67679 | 0.63449 | 2.0411 | 75.39 | -0.2286 | -0.0239 | 0.2047 | 1,673.4299 | 0.135524 | -421.861866 | -421.853327 | -421.852382 | -421.896863 | 30.123 | O=CCCC1=COC=C1 | O=CCCc1ccoc1 | false | CCCCC1CCCC1 | c1ccoc1 | 124.139 | 33.093 | 1.4111 | 2 | 0 |
48,922 | 3.84288 | 1.58248 | 1.38711 | 3.2317 | 71.86 | -0.2372 | -0.0345 | 0.2027 | 925.7208 | 0.12483 | -400.664165 | -400.657512 | -400.656568 | -400.695499 | 26.269 | O=CC12CC3C4C(C13)N24 | O=CC12CC3C4C(C31)N42 | false | CCC12CC3C4C(C31)C42 | C1C2C3C1N1C2C31 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
16,669 | 2.72782 | 2.27028 | 1.6155 | 1.4031 | 73.25 | -0.2241 | 0.0794 | 0.3035 | 893.9001 | 0.177751 | -348.997356 | -348.989558 | -348.988614 | -349.029083 | 30.714 | CC1OC2CC2C1C | CC1OC2CC2C1C | true | CC1CC2CC2C1C | C1CC2CC2O1 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
70,746 | 2.46661 | 1.52857 | 1.15457 | 1.7899 | 81.22 | -0.2335 | 0.0788 | 0.3123 | 1,154.2179 | 0.196341 | -404.33121 | -404.322831 | -404.321887 | -404.363618 | 33.652 | CC12CCCOCC1N2 | CC12CCCOCC1N2 | true | CC12CCCCCC1C2 | C1COCC2NC2C1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
62,784 | 3.02814 | 1.31473 | 1.12418 | 0.7512 | 74.12 | -0.23 | 0.0153 | 0.2452 | 1,112.755 | 0.132823 | -421.734764 | -421.726032 | -421.725088 | -421.767669 | 33.638 | CC1(O)C2OC(C#C)C12 | C#CC1OC2C1C2(C)O | false | CCC1CC2C1C2(C)C | C1OC2CC12 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
47,756 | 1.99951 | 1.79113 | 1.32163 | 4.6504 | 70.1 | -0.2536 | -0.0069 | 0.2468 | 1,020.505 | 0.12679 | -434.071599 | -434.063539 | -434.062595 | -434.104943 | 29.424 | N=C1OCCNC1C#N | N#CC1NCCOC1=N | false | CCC1CCCCC1C | N=C1CNCCO1 | 125.131 | 31.0824 | -0.52435 | 4 | 2 |
109,021 | 3.34239 | 1.17608 | 1.05758 | 1.4543 | 79.96 | -0.2343 | 0.0245 | 0.2588 | 1,252.1673 | 0.170605 | -403.167409 | -403.158543 | -403.157599 | -403.201106 | 33.504 | CCC1=NC2CC2(C)O1 | CCC1=NC2CC2(C)O1 | true | CCC1CC2CC2(C)C1 | C1=NC2CC2O1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
89,345 | 1.97896 | 1.73995 | 1.12807 | 3.6481 | 71.18 | -0.255 | -0.0386 | 0.2164 | 1,113.0247 | 0.132519 | -458.935062 | -458.92597 | -458.925026 | -458.968788 | 33.101 | CC12CC(O)C1(O2)C=O | CC12CC(O)C1(C=O)O2 | false | CCC12CC1(C)CC2C | C1CC2OC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
6,586 | 3.71605 | 1.89498 | 1.59852 | 1.4744 | 74.64 | -0.2375 | 0.0891 | 0.3266 | 905.5283 | 0.177082 | -349.009156 | -349.001431 | -349.000486 | -349.040363 | 31.067 | CC12CC(C)(CC1)O2 | CC12CCC(C)(C1)O2 | false | CC12CCC(C)(C1)C2 | C1CC2CC1O2 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
72,796 | 2.53608 | 1.80328 | 1.41303 | 2.4863 | 72.12 | -0.2496 | 0.0111 | 0.2607 | 981.2045 | 0.148611 | -439.069863 | -439.062089 | -439.061145 | -439.101886 | 30.128 | CC12COC1=NCCO2 | CC12COC1=NCCO2 | true | CC12CCCCC1CC2 | C1COC2COC2=N1 | 127.143 | 32.611 | 0.204 | 3 | 0 |
65,875 | 2.89346 | 1.28111 | 1.19875 | 4.2386 | 61.53 | -0.2789 | -0.0573 | 0.2216 | 1,073.7314 | 0.110947 | -494.961127 | -494.95282 | -494.951876 | -494.994749 | 29.431 | CC1(COC(=O)O1)C=O | CC1(C=O)COC(=O)O1 | false | CCC1(C)CCC(C)C1 | O=C1OCCO1 | 130.099 | 26.902 | 0.1108 | 4 | 0 |
7,296 | 3.93021 | 1.31748 | 1.08856 | 3.6922 | 67.94 | -0.2395 | 0.0392 | 0.2787 | 1,081.4549 | 0.129134 | -379.918275 | -379.909174 | -379.90823 | -379.952382 | 32.292 | CN(CC#C)C(N)=O | C#CCN(C)C(N)=O | false | CCCC(C)C(C)C | 112.132 | 31.0464 | -0.3699 | 1 | 1 | |
110,888 | 2.82579 | 1.40222 | 1.13582 | 2.9201 | 82.28 | -0.2288 | -0.005 | 0.2238 | 1,168.7132 | 0.184079 | -387.106283 | -387.098071 | -387.097126 | -387.139088 | 32.233 | CCC1C2CC(C2)C1=O | CCC1C(=O)C2CC1C2 | false | CCC1C2CC(C2)C1C | O=C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
111,849 | 2.16971 | 1.37079 | 1.0924 | 1.3071 | 84.95 | -0.2425 | 0.0777 | 0.3202 | 1,265.9328 | 0.2064 | -388.293764 | -388.284308 | -388.283364 | -388.327986 | 36.318 | CCC1C2CCCC12O | CCC1C2CCCC12O | true | CCC1C2CCCC12C | C1CC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
76,815 | 2.82992 | 1.56527 | 1.3103 | 1.7214 | 84.34 | -0.2029 | 0.0465 | 0.2495 | 1,073.3904 | 0.182441 | -383.089828 | -383.081559 | -383.080614 | -383.122018 | 33.212 | CC1C2N3CC2(C3)N1C | CC1C2N3CC2(C3)N1C | true | CC1C(C)C23CC(C2)C13 | C1NC23CN(C2)C13 | 124.187 | 35.317 | -0.2431 | 2 | 0 |
121,385 | 4.30292 | 0.84715 | 0.74389 | 1.7479 | 82.11 | -0.2424 | 0.0225 | 0.2649 | 1,562.2952 | 0.18275 | -424.215783 | -424.206604 | -424.205659 | -424.250302 | 33.576 | COCC1COCC=C1 | COCC1C=CCOC1 | false | CCCC1CCCCC1 | C1=CCOCC1 | 128.171 | 35.325 | 0.8354 | 2 | 0 |
87,942 | 4.11035 | 1.08285 | 0.97677 | 4.5835 | 69.51 | -0.2307 | 0.0622 | 0.2929 | 1,201.4113 | 0.137056 | -455.168522 | -455.160301 | -455.159356 | -455.201263 | 31.565 | OC1CC11CNC(=O)N1 | O=C1NCC2(CC2O)N1 | false | CC1CCC2(C1)CC2C | O=C1NCC2(CC2)N1 | 128.131 | 29.8892 | -1.1974 | 2 | 3 |
51,626 | 4.52478 | 0.96515 | 0.94194 | 3.3497 | 81.79 | -0.2533 | 0.0265 | 0.2798 | 1,321.395 | 0.1732 | -403.13744 | -403.12954 | -403.128596 | -403.17094 | 30.414 | N=COC1CC2CC1C2 | N=COC1CC2CC1C2 | true | CCCC1CC2CC1C2 | C1CC2CC1C2 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
64,394 | 2.22449 | 1.63985 | 1.21661 | 3.6184 | 71.37 | -0.2723 | 0.018 | 0.2903 | 1,072.7615 | 0.146695 | -439.101971 | -439.092936 | -439.091992 | -439.13573 | 33.459 | CC1(O)CCOC1C#N | CC1(O)CCOC1C#N | true | CCC1CCCC1(C)C | C1CCOC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
53,271 | 1.84216 | 1.02889 | 0.6937 | 2.4858 | 87.05 | -0.2361 | 0.0171 | 0.2532 | 1,641.141 | 0.131963 | -384.617978 | -384.607359 | -384.606415 | -384.658011 | 34.92 | CC#CC1OC1C#CC | CC#CC1OC1C#CC | true | CCCC1CC1CCC | C1CO1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
40,384 | 4.38731 | 1.19921 | 1.11975 | 4.0486 | 76.04 | -0.194 | 0.0679 | 0.2618 | 1,122.466 | 0.149034 | -397.981524 | -397.974144 | -397.973199 | -398.013455 | 29.548 | C1NC1C12NC1C1NC21 | C1NC1C12NC1C1NC12 | false | C1CC1C12CC1C1CC12 | C1NC1C12NC1C1NC12 | 123.159 | 32.1571 | -1.9772 | 3 | 3 |
133,418 | 2.47783 | 1.75416 | 1.02706 | 1.2868 | 59.27 | -0.2529 | -0.0722 | 0.1807 | 993.8579 | 0.06458 | -537.889099 | -537.8823 | -537.881356 | -537.92065 | 25.345 | FC1=CON=C(F)C1=N | N=c1c(F)conc1F | false | CC1CCCC(C)C1C | N=c1cconc1 | 132.069 | 22.2737 | 0.43227 | 3 | 1 |
92,567 | 3.72527 | 1.22843 | 1.02379 | 1.1996 | 85.17 | -0.2344 | 0.0201 | 0.2545 | 1,234.7133 | 0.184433 | -387.113899 | -387.105812 | -387.104868 | -387.146753 | 31.805 | CC1CC2=CCCC2O1 | CC1CC2=CCCC2O1 | true | CC1CC2CCCC2C1 | C1=C2CCOC2CC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
130,879 | 2.88085 | 0.78158 | 0.64494 | 1.0154 | 60.58 | -0.2695 | -0.0796 | 0.1899 | 1,578.4362 | 0.058832 | -488.751552 | -488.740619 | -488.739675 | -488.793928 | 31.232 | O=CC1=CON=NC1=O | O=Cc1connc1=O | false | CCC1CCCCC1C | O=c1cconn1 | 126.071 | 25.9555 | -0.7577 | 5 | 0 |
98,711 | 2.95738 | 1.14182 | 0.95358 | 3.6408 | 76.99 | -0.2431 | 0.0282 | 0.2713 | 1,273.2296 | 0.134026 | -417.975035 | -417.965364 | -417.96442 | -418.010315 | 34.097 | CNC(=O)N1CC1C#C | C#CC1CN1C(=O)NC | false | CCC(C)C1CC1CC | C1CN1 | 124.143 | 33.7827 | -0.3568 | 1 | 1 |
116,843 | 3.66377 | 0.64467 | 0.55202 | 3.187 | 76.16 | -0.2606 | -0.1055 | 0.1551 | 1,915.714 | 0.108246 | -457.725498 | -457.715442 | -457.714498 | -457.762651 | 32.52 | COCC#CC(=O)C=O | COCC#CC(=O)C=O | true | CCCCCC(C)CC | 126.111 | 30.723 | -0.5958 | 3 | 0 | |
125,041 | 3.28217 | 1.29649 | 0.93651 | 7.3179 | 75.56 | -0.2276 | -0.0197 | 0.2079 | 1,174.6052 | 0.114115 | -413.02875 | -413.019995 | -413.019051 | -413.062447 | 31.169 | CC1=C(N)NN=C1C#N | Cc1c(C#N)n[nH]c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 122.131 | 32.4521 | 0.172 | 3 | 2 |
117,135 | 2.46227 | 0.90284 | 0.85686 | 2.4304 | 78.31 | -0.2495 | -0.0316 | 0.2179 | 1,509.2092 | 0.167962 | -440.308811 | -440.298109 | -440.297165 | -440.346042 | 36.753 | CCOC(=N)C(C)C=O | CCOC(=N)C(C)C=O | true | CCCC(C)C(C)CC | 129.159 | 34.5807 | 0.83517 | 3 | 1 | |
60,833 | 2.59582 | 1.08531 | 0.92384 | 2.7767 | 68.64 | -0.2778 | -0.0687 | 0.2091 | 1,262.4988 | 0.109694 | -453.971922 | -453.962296 | -453.961352 | -454.007535 | 32.019 | CN(C=O)C(C=O)C#N | CN(C=O)C(C#N)C=O | false | CCC(C)C(CC)CC | 126.115 | 29.292 | -0.83432 | 3 | 0 | |
125,975 | 3.7589 | 1.23543 | 1.053 | 1.7067 | 74.74 | -0.2154 | 0.0019 | 0.2173 | 1,145.9986 | 0.138134 | -414.162753 | -414.154872 | -414.153928 | -414.19565 | 29.34 | CC1CN1C1=NNN=C1 | CC1CN1c1cn[nH]n1 | false | CC1CC1C1CCCC1 | c1n[nH]nc1N1CC1 | 124.147 | 33.1907 | 0.0132 | 3 | 1 |
102,177 | 2.39154 | 1.16845 | 0.84376 | 0.9267 | 88.46 | -0.232 | 0.0524 | 0.2844 | 1,423.4641 | 0.191985 | -367.149891 | -367.139691 | -367.138746 | -367.185193 | 37.962 | CCC(CC#C)N1CC1 | C#CCC(CC)N1CC1 | false | CCCC(CC)C1CC1 | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
5,608 | 3.29711 | 1.90767 | 1.31552 | 1.5191 | 75.57 | -0.1855 | 0.0503 | 0.2359 | 962.6239 | 0.155153 | -344.007864 | -343.99954 | -343.998596 | -344.040884 | 30.283 | CNC1=CC=CN1C | CNc1cccn1C | false | CCC1CCCC1C | c1cc[nH]c1 | 110.16 | 34.9597 | 1.0668 | 2 | 1 |
58,193 | 2.04692 | 1.11422 | 0.98237 | 0.4726 | 94.26 | -0.2579 | 0.0554 | 0.3133 | 1,444.8237 | 0.225579 | -352.336368 | -352.324758 | -352.323814 | -352.372905 | 43.25 | CC(C)C(C)C(C)C#C | C#CC(C)C(C)C(C)C | false | CCC(C)C(C)C(C)C | 124.227 | 41.999 | 2.5478 | 0 | 0 | |
56,026 | 3.62749 | 0.89597 | 0.86295 | 2.3305 | 76.74 | -0.2412 | 0.0353 | 0.2765 | 1,437.6922 | 0.171346 | -440.326421 | -440.316887 | -440.315942 | -440.363087 | 33.452 | CC(=O)NC1CCOC1 | CC(=O)NC1CCOC1 | true | CC(C)CC1CCCC1 | C1CCOC1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
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