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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
95,275 | 2.54979 | 1.68133 | 1.21186 | 1.3996 | 82.18 | -0.2314 | 0.0333 | 0.2647 | 1,085.1122 | 0.185398 | -387.116442 | -387.108508 | -387.107563 | -387.149223 | 31.662 | OC1CCC2CC=CC12 | OC1CCC2CC=CC12 | true | CC1CCC2CCCC12 | C1=CC2CCCC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
132,336 | 2.02986 | 1.91182 | 0.98453 | 3.3223 | 57.13 | -0.2594 | -0.0558 | 0.2036 | 1,043.353 | 0.065607 | -533.863052 | -533.856209 | -533.855265 | -533.894642 | 25.408 | OC1=CC(=O)OC(F)=N1 | O=c1cc(O)nc(F)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccnco1 | 131.062 | 24.3958 | -0.1205 | 4 | 1 |
45,282 | 2.82982 | 1.72198 | 1.2644 | 2.0069 | 72.84 | -0.2412 | -0.0276 | 0.2136 | 995.9533 | 0.13613 | -421.793075 | -421.785858 | -421.784914 | -421.824809 | 28.352 | O=C1CC2OC3CCC123 | O=C1CC2OC3CCC132 | false | CC1CC2CC3CCC132 | O=C1CC2OC3CCC132 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
97,979 | 6.80646 | 0.48338 | 0.47661 | 1.8253 | 82.73 | -0.2505 | 0.0314 | 0.2819 | 2,298.7352 | 0.15664 | -422.955543 | -422.945306 | -422.944362 | -422.993068 | 35.354 | OCC#CCOC1CC1 | OCC#CCOC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 126.155 | 33.8358 | 0.1611 | 2 | 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 |
126,468 | 2.87239 | 1.24637 | 0.93789 | 3.5787 | 79.22 | -0.2063 | 0.0203 | 0.2266 | 1,285.448 | 0.158557 | -419.222268 | -419.212521 | -419.211577 | -419.257214 | 35.057 | CCC1=NOC(N)=C1C | CCc1noc(N)c1C | false | CCC1CCC(C)C1C | c1cnoc1 | 126.159 | 35.0304 | 1.12762 | 3 | 1 |
84,540 | 2.78882 | 1.30712 | 1.17005 | 1.2096 | 84.2 | -0.2165 | 0.0197 | 0.2362 | 1,179.6364 | 0.181764 | -387.091335 | -387.082405 | -387.081461 | -387.124155 | 35.436 | CC1C=CC2C1C2(C)O | CC1C=CC2C1C2(C)O | true | CC1CCC2C1C2(C)C | C1=CC2CC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
108,559 | 3.3651 | 1.455 | 1.25878 | 1.9093 | 77.77 | -0.2172 | 0.0879 | 0.3051 | 1,069.0771 | 0.172415 | -403.090385 | -403.082644 | -403.0817 | -403.122449 | 30.736 | COC12CCN3CC1C23 | COC12CCN3CC1C32 | false | CCC12CCC3CC1C32 | C1CN2CC3C1C32 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
28,108 | 5.15776 | 1.27208 | 1.02692 | 2.158 | 80.49 | -0.1782 | 0.0213 | 0.1995 | 1,125.121 | 0.126598 | -400.796823 | -400.789441 | -400.788497 | -400.828442 | 28.729 | CC1=CC2=C(O1)C=CN2 | Cc1cc2[nH]ccc2o1 | false | CC1CC2CCCC2C1 | c1cc2occc2[nH]1 | 121.139 | 35.3017 | 2.06932 | 1 | 1 |
17,256 | 4.23661 | 1.86073 | 1.82345 | 1.8421 | 71 | -0.2532 | 0.095 | 0.3482 | 814.6172 | 0.156183 | -347.773538 | -347.767301 | -347.766357 | -347.803621 | 25.921 | C1OC11CC2CC1C2 | C1C2CC1C1(CO1)C2 | false | C1C2CC1C1(CC1)C2 | C1C2CC1C1(CO1)C2 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
90,487 | 2.7646 | 1.47453 | 1.24186 | 2.724 | 75.38 | -0.2274 | 0.0835 | 0.3109 | 1,084.551 | 0.158309 | -422.949792 | -422.941467 | -422.940523 | -422.983199 | 31.407 | CC1OC2C(C3CO3)C12 | CC1OC2C1C2C1CO1 | false | CC1CC2C1C2C1CC1 | C1OC1C1C2COC21 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
42,186 | 3.12773 | 1.30247 | 1.06777 | 2.4886 | 76.04 | -0.2328 | -0.0696 | 0.1631 | 1,123.8331 | 0.123641 | -400.63682 | -400.628823 | -400.627879 | -400.670259 | 29.724 | O=C(C#C)C12CN(C1)C2 | C#CC(=O)C12CN(C1)C2 | false | CCC(C)C12CC(C1)C2 | C1C2CN1C2 | 121.139 | 32.713 | -0.4957 | 2 | 0 |
11,361 | 4.99342 | 1.24363 | 1.0638 | 3.4375 | 71.8 | -0.2076 | 0.002 | 0.2096 | 1,114.7817 | 0.142464 | -363.91901 | -363.911013 | -363.910069 | -363.951644 | 29.474 | CCC1=CNC(=O)C1 | CCC1=CNC(=O)C1 | true | CCC1CCC(C)C1 | O=C1CC=CN1 | 111.144 | 31.1337 | 0.8002 | 1 | 1 |
63,872 | 2.46543 | 1.4069 | 1.20258 | 3.0458 | 83.79 | -0.2407 | -0.0224 | 0.2183 | 1,154.9064 | 0.180977 | -387.084445 | -387.075296 | -387.074352 | -387.117728 | 35.363 | CC1(C)CC2CC12C=O | CC1(C)CC2CC21C=O | false | CCC12CC1CC2(C)C | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
116,852 | 6.67039 | 0.49082 | 0.46114 | 2.4081 | 82.06 | -0.2501 | -0.0139 | 0.2362 | 2,314.4478 | 0.145328 | -439.081995 | -439.070941 | -439.069997 | -439.121009 | 36.356 | CNC(=O)C#CCCO | CNC(=O)C#CCCO | true | CCCCCC(C)CC | 127.143 | 33.5455 | -0.8818 | 2 | 2 | |
68,896 | 2.38123 | 1.78791 | 1.20474 | 1.6559 | 83.66 | -0.234 | 0.0075 | 0.2415 | 1,108.6885 | 0.182016 | -387.105147 | -387.096297 | -387.095353 | -387.137965 | 34.766 | CC12CCC=CC1(C)O2 | CC12C=CCCC1(C)O2 | false | CC12CCCCC1(C)C2 | C1=CC2OC2CC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
118,045 | 3.81053 | 0.75747 | 0.65973 | 4.2348 | 76.66 | -0.2421 | -0.0157 | 0.2263 | 1,704.7879 | 0.17886 | -461.360085 | -461.349107 | -461.348163 | -461.397028 | 38.135 | COCC(O)C(C)C=O | COCC(O)C(C)C=O | true | CCCC(C)C(C)CC | 132.159 | 33.1108 | -0.1713 | 3 | 1 | |
45,183 | 2.91652 | 1.91971 | 1.66017 | 2.8997 | 63.01 | -0.2415 | -0.0318 | 0.2097 | 839.9412 | 0.114042 | -457.734196 | -457.728036 | -457.727092 | -457.764734 | 25.064 | O=C1CC2OC3C2OC13 | O=C1CC2OC3C1OC23 | false | CC1CC2CC3C1CC23 | O=C1CC2OC3C1OC23 | 126.111 | 26.946 | -0.506 | 3 | 0 |
69,782 | 3.23175 | 1.43666 | 1.18353 | 1.0632 | 74.3 | -0.2512 | 0.0702 | 0.3213 | 1,085.4736 | 0.158641 | -423.007539 | -422.999446 | -422.998502 | -423.039491 | 32.67 | CC12CC3(O)CC3C1O2 | CC12CC3(O)CC3C1O2 | true | CC12CC1C1CC1(C)C2 | C1C2CC2C2OC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
753 | 9.82355 | 3.90975 | 2.79668 | 1.4387 | 41.35 | -0.2243 | -0.0198 | 0.2045 | 426.0399 | 0.063337 | -313.554802 | -313.549799 | -313.548855 | -313.582997 | 17.538 | N=C1NN=NN1 | N=c1[nH]nn[nH]1 | false | CC1CCCC1 | N=c1[nH]nn[nH]1 | 85.07 | 16.5881 | -1.38773 | 3 | 3 |
15,548 | 3.14891 | 1.96428 | 1.41252 | 2.5409 | 65.62 | -0.2503 | -0.0184 | 0.2319 | 882.4652 | 0.130408 | -383.756148 | -383.748573 | -383.747629 | -383.788552 | 27.803 | OC1C=CCC1C=O | O=CC1CC=CC1O | false | CCC1CCCC1C | C1=CCCC1 | 112.128 | 29.3178 | 0.1223 | 2 | 1 |
47,223 | 2.26895 | 2.16819 | 1.29658 | 3.2554 | 75.79 | -0.236 | 0.0025 | 0.2385 | 977.8195 | 0.138014 | -417.985059 | -417.977735 | -417.976791 | -418.016808 | 28.632 | N=C1OCC=CC2CN12 | N=C1OCC=CC2CN12 | true | CC1CCCCC2CC12 | N=C1OCC=CC2CN12 | 124.143 | 33.3127 | 0.19177 | 2 | 1 |
64,682 | 4.83632 | 0.86437 | 0.82264 | 4.6153 | 79.78 | -0.2752 | 0.0076 | 0.2828 | 1,384.1995 | 0.133816 | -380.826909 | -380.817477 | -380.816533 | -380.861384 | 34.332 | CC1(CC#C)NC1C#N | C#CCC1(C)NC1C#N | false | CCCC1(C)CC1CC | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
82,509 | 2.68908 | 1.55855 | 1.34967 | 1.6679 | 84.91 | -0.2176 | 0.0851 | 0.3027 | 1,083.8738 | 0.195525 | -367.189502 | -367.18115 | -367.180206 | -367.22174 | 33.771 | CC1C2C3CC3(C)CN12 | CC1C2C3CC3(C)CN12 | true | CC1C2CC3(C)CC3C12 | C1C2CN3CC3C12 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
111,080 | 3.89881 | 1.13516 | 1.11022 | 3.3605 | 74.13 | -0.2472 | 0.0288 | 0.2761 | 1,166.7743 | 0.148589 | -439.060312 | -439.05248 | -439.051536 | -439.09289 | 29.943 | COC1C2CC1C(=N)O2 | COC1C2CC1C(=N)O2 | true | CCC1C2CC(C)C1C2 | N=C1OC2CC1C2 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
120,556 | 4.84733 | 0.66376 | 0.64804 | 1.4254 | 88.75 | -0.2066 | 0.0877 | 0.2942 | 1,895.1014 | 0.215572 | -405.519865 | -405.509303 | -405.508358 | -405.556293 | 37.956 | CCOC1CN(CC)C1 | CCOC1CN(CC)C1 | true | CCCC1CC(CC)C1 | C1CNC1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
120,564 | 3.7314 | 0.72963 | 0.69018 | 1.5371 | 86.82 | -0.2377 | 0.0559 | 0.2936 | 1,694.0192 | 0.179507 | -387.042263 | -387.031648 | -387.030703 | -387.078137 | 38.768 | CC1(CC1CCO)C#C | C#CC1(C)CC1CCO | false | CCCC1CC1(C)CC | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
86,643 | 3.33412 | 1.15673 | 0.88598 | 5.4251 | 79.78 | -0.2344 | -0.0125 | 0.2219 | 1,313.587 | 0.160091 | -419.256843 | -419.247921 | -419.246977 | -419.290852 | 32.572 | CC1CN(C=N)C(=O)C1 | CC1CC(=O)N(C=N)C1 | false | CCC1CC(C)CC1C | O=C1CCCN1 | 126.159 | 34.2777 | 0.46187 | 2 | 1 |
73,331 | 2.89268 | 2.0489 | 1.42675 | 3.6581 | 71.66 | -0.249 | -0.0234 | 0.2256 | 917.6079 | 0.137756 | -417.945615 | -417.938727 | -417.937783 | -417.97656 | 27.639 | CC12COC3=NCC1N23 | CC12COC3=NCC1N32 | false | CC12CCC3CCC1C32 | C1N=C2OCC3C1N23 | 124.143 | 32.286 | -0.1709 | 3 | 0 |
133,195 | 3.09402 | 1.38659 | 0.96318 | 2.3151 | 74.9 | -0.2134 | -0.0525 | 0.1609 | 1,145.1613 | 0.112967 | -458.110646 | -458.102821 | -458.101877 | -458.142992 | 29.622 | CC1=NNC(=N)C=C1F | Cc1n[nH]c(=N)cc1F | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 127.122 | 29.1374 | 0.33669 | 2 | 2 |
27,546 | 5.11888 | 0.99653 | 0.87003 | 0.8381 | 77.29 | -0.1772 | 0.0447 | 0.2219 | 1,310.2605 | 0.136907 | -417.994441 | -417.986245 | -417.985301 | -418.027466 | 31.068 | NC1=CC(=CO1)N1CC1 | Nc1cc(N2CC2)co1 | false | CC1CCC(C2CC2)C1 | c1cc(N2CC2)co1 | 124.143 | 35.3334 | 0.6818 | 3 | 1 |
45,037 | 2.47997 | 1.78731 | 1.15164 | 3.0706 | 63.19 | -0.2678 | -0.0439 | 0.2239 | 999.0959 | 0.102402 | -473.879648 | -473.872585 | -473.871641 | -473.911562 | 26.579 | O=C1CC2OC2C(=O)N1 | O=C1CC2OC2C(=O)N1 | true | CC1CC(C)C2CC2C1 | O=C1CC2OC2C(=O)N1 | 127.099 | 26.4277 | -1.1997 | 3 | 1 |
58,028 | 1.85463 | 1.63697 | 0.90542 | 6.4485 | 69.34 | -0.2614 | 0.0098 | 0.2713 | 1,238.6142 | 0.134413 | -455.190814 | -455.181028 | -455.180084 | -455.226036 | 35.376 | CC(O)C(C#N)C(N)=O | CC(O)C(C#N)C(N)=O | true | CCC(C(C)C)C(C)C | 128.131 | 29.9782 | -1.00772 | 3 | 2 | |
19,166 | 4.0113 | 1.50741 | 1.28271 | 1.7916 | 66.98 | -0.2602 | 0.0815 | 0.3417 | 990.4078 | 0.153416 | -384.901734 | -384.89376 | -384.892816 | -384.934101 | 30.174 | OCC1(CO1)C1CC1 | OCC1(C2CC2)CO1 | false | CCC1(C2CC2)CC1 | C1CC1C1CO1 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
81,068 | 2.60951 | 1.46004 | 1.18551 | 3.1484 | 78.98 | -0.2371 | 0.0635 | 0.3006 | 1,126.0679 | 0.170976 | -403.050795 | -403.042456 | -403.041512 | -403.084168 | 32.275 | CC1C2CC1(O2)C1CN1 | CC1C2CC1(C1CN1)O2 | false | CC1C2CC1(C1CC1)C2 | C1NC1C12CC(C1)O2 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
11,634 | 3.40778 | 1.88162 | 1.54177 | 3.4774 | 60.91 | -0.2589 | -0.0512 | 0.2077 | 821.0462 | 0.094569 | -398.538465 | -398.531632 | -398.530688 | -398.569928 | 24.678 | O=CC12CC(N1)C2=O | O=CC12CC(N1)C2=O | true | CCC12CC(C1)C2C | O=C1C2CC1N2 | 111.1 | 25.3427 | -1.1313 | 3 | 1 |
7,479 | 4.05739 | 1.24996 | 1.15743 | 1.3896 | 67.93 | -0.2493 | -0.0283 | 0.221 | 1,074.245 | 0.151641 | -384.926845 | -384.918197 | -384.917253 | -384.960886 | 30.418 | CC1(CC=O)COC1 | CC1(CC=O)COC1 | true | CCCC1(C)CCC1 | C1COC1 | 114.144 | 29.607 | 0.6119 | 2 | 0 |
27,949 | 3.50655 | 1.19866 | 0.89825 | 3.716 | 81.77 | -0.2521 | -0.0688 | 0.1832 | 1,245.8226 | 0.125002 | -400.831511 | -400.823462 | -400.822518 | -400.865118 | 29.083 | CC1=NC(C=O)=CC=C1 | Cc1cccc(C=O)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 121.139 | 34.3615 | 1.20252 | 2 | 0 |
54,001 | 3.6869 | 0.91111 | 0.77492 | 1.9602 | 79.32 | -0.2224 | -0.0218 | 0.2006 | 1,464.6533 | 0.147756 | -435.298977 | -435.289578 | -435.288633 | -435.333855 | 34.918 | NC(=O)C(N)=NC1CC1 | NC(=O)C(N)=NC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 127.147 | 33.8388 | -1.0087 | 2 | 2 |
79,270 | 2.6506 | 1.57092 | 1.28731 | 1.1302 | 75.73 | -0.2412 | -0.0378 | 0.2034 | 1,036.3219 | 0.147136 | -401.889885 | -401.881935 | -401.880991 | -401.922631 | 30.302 | CC1N2C3CC1(C=O)C23 | CC1N2C3CC1(C=O)C32 | false | CCC12CC3C(C1C)C32 | C1C2CN3C1C23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
47,625 | 3.0027 | 1.38972 | 0.97496 | 3.1922 | 77.91 | -0.2431 | -0.0679 | 0.1752 | 1,146.3513 | 0.111616 | -420.612051 | -420.604007 | -420.603063 | -420.644823 | 29.916 | O=C1COCC=C1C#C | C#CC1=CCOCC1=O | false | CCC1CCCCC1C | O=C1C=CCOC1 | 122.123 | 32.742 | 0.1453 | 2 | 0 |
24,035 | 4.56653 | 1.04728 | 0.85637 | 3.1802 | 77.39 | -0.264 | -0.0375 | 0.2265 | 1,255.4439 | 0.115249 | -379.744704 | -379.737253 | -379.736308 | -379.77831 | 27.194 | N#CCC1=CC=NC=C1 | N#CCc1ccncc1 | false | CCCC1CCCCC1 | c1ccncc1 | 118.139 | 33.554 | 1.14768 | 2 | 0 |
32,588 | 2.77113 | 1.20175 | 0.91296 | 1.5972 | 87.74 | -0.1764 | 0.0586 | 0.235 | 1,361.3345 | 0.182749 | -383.3117 | -383.30161 | -383.300665 | -383.347078 | 36.77 | CCN1C=C(C)C=C1N | CCn1cc(C)cc1N | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 124.187 | 39.2554 | 1.39862 | 2 | 1 |
122,099 | 3.02458 | 0.7321 | 0.60858 | 1.4745 | 82.98 | -0.2505 | 0.0358 | 0.2863 | 1,852.2145 | 0.178352 | -424.166054 | -424.154822 | -424.153878 | -424.203408 | 38.648 | COCCC(OC)C#C | C#CC(CCOC)OC | false | CCCCC(CC)CC | 128.171 | 36.123 | 0.6711 | 2 | 0 | |
117,680 | 2.94748 | 0.94799 | 0.87027 | 1.0858 | 82.56 | -0.2548 | 0.0806 | 0.3354 | 1,474.2255 | 0.202789 | -425.396751 | -425.386059 | -425.385115 | -425.432423 | 38.944 | COCC(C)(C)C1CO1 | COCC(C)(C)C1CO1 | true | CCCC(C)(C)C1CC1 | C1CO1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
91,414 | 2.65005 | 1.6868 | 1.26582 | 3.1989 | 74.49 | -0.246 | -0.0193 | 0.2267 | 1,029.0037 | 0.161573 | -423.044368 | -423.036955 | -423.036011 | -423.076031 | 30.147 | OC1CC2CC(C2)C1=O | O=C1C(O)CC2CC1C2 | false | CC1CC2CC(C2)C1C | O=C1CCC2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
79,731 | 2.53044 | 1.82924 | 1.47906 | 2.2549 | 67.77 | -0.2328 | -0.0468 | 0.186 | 922.7415 | 0.123838 | -437.810415 | -437.80285 | -437.801906 | -437.842462 | 28.947 | OC1C2C3CN3C2C1=O | O=C1C(O)C2C3CN3C12 | false | CC1C(C)C2C3CC3C12 | O=C1CC2C3CN3C12 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
1,576 | 4.23846 | 1.5069 | 1.273 | 2.262 | 64.62 | -0.2529 | 0.0811 | 0.334 | 1,013.1638 | 0.169573 | -348.051118 | -348.04206 | -348.041116 | -348.08514 | 31.666 | CCOC(C)CO | CCOC(C)CO | true | CCCC(C)CC | 104.149 | 28.1738 | 0.4037 | 2 | 1 | |
85,061 | 2.3337 | 1.52108 | 1.07436 | 4.2901 | 78.04 | -0.2582 | 0.0181 | 0.2764 | 1,199.0943 | 0.182185 | -424.291884 | -424.2826 | -424.281656 | -424.325514 | 35.271 | CC1OC(=O)C(C)C1C | CC1OC(=O)C(C)C1C | true | CC1CC(C)C(C)C1C | O=C1CCCO1 | 128.171 | 33.882 | 1.2039 | 2 | 0 |
41,268 | 3.35576 | 1.86651 | 1.48091 | 1.6476 | 77.72 | -0.2283 | 0.0755 | 0.3038 | 920.9119 | 0.161897 | -385.818624 | -385.812252 | -385.811308 | -385.848932 | 27.403 | C1OC23CC4CC(C12)C34 | C1C2CC34OCC3C1C24 | false | C1C2CC34CCC3C1C24 | C1C2CC34OCC3C1C24 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
121,443 | 2.45967 | 0.93148 | 0.69442 | 1.904 | 79.46 | -0.232 | -0.0786 | 0.1534 | 1,590.1279 | 0.157119 | -456.34485 | -456.334203 | -456.333258 | -456.382246 | 36.311 | CNC(C=O)=NCCO | CNC(C=O)=NCCO | true | CCCCC(CC)CC | 130.147 | 34.5115 | -1.2045 | 3 | 2 | |
88,485 | 2.21621 | 1.54397 | 1.15564 | 1.4446 | 85.48 | -0.2131 | 0.0481 | 0.2612 | 1,159.5204 | 0.168415 | -365.927425 | -365.918061 | -365.917117 | -365.961333 | 36.057 | CC1CN1C1(CC1)C#C | C#CC1(N2CC2C)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1N1CC1 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
74,383 | 2.9136 | 1.59134 | 1.21331 | 0.2589 | 88.07 | -0.2076 | 0.0269 | 0.2345 | 1,112.1511 | 0.183101 | -349.940412 | -349.932313 | -349.931369 | -349.972387 | 32.896 | CC1=CC2(C)C3CC1C23 | CC1=CC2(C)C3CC1C32 | false | CC1CC2(C)C3CC1C32 | C1=CC2C3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
1,321 | 4.82908 | 1.87884 | 1.68118 | 4.3317 | 65.9 | -0.2812 | 0.0318 | 0.313 | 798.1374 | 0.135985 | -288.657055 | -288.649459 | -288.648515 | -288.68824 | 27.959 | CC1(C)CC1C#N | CC1(C)CC1C#N | true | CCC1CC1(C)C | C1CC1 | 95.145 | 27.501 | 1.55608 | 1 | 0 |
109,370 | 2.56106 | 1.41343 | 0.94407 | 3.4424 | 71.74 | -0.2606 | -0.0382 | 0.2224 | 1,203.4974 | 0.136392 | -459.003944 | -458.995473 | -458.994529 | -459.03733 | 30.968 | OCC1=CCCOC1=O | O=C1OCCC=C1CO | false | CCC1CCCCC1C | O=C1C=CCCO1 | 128.127 | 30.7448 | -0.148 | 3 | 1 |
52,131 | 4.01543 | 0.94944 | 0.80469 | 3.9962 | 71.2 | -0.2266 | -0.017 | 0.2096 | 1,384.9623 | 0.136132 | -455.167549 | -455.158655 | -455.157711 | -455.202757 | 30.666 | O=CCNC1=NCCO1 | O=CCNC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 128.131 | 32.3207 | -0.8389 | 4 | 1 |
86,865 | 2.873 | 1.2351 | 0.9839 | 2.3991 | 68.24 | -0.2696 | -0.0488 | 0.2208 | 1,203.4221 | 0.13482 | -459.02301 | -459.014391 | -459.013447 | -459.057101 | 30.892 | CC1CC(OC1=O)C=O | CC1CC(C=O)OC1=O | false | CCC1CC(C)C(C)C1 | O=C1CCCO1 | 128.127 | 29.725 | 0.1369 | 3 | 0 |
114,449 | 4.69253 | 1.14016 | 1.07 | 1.6042 | 74.36 | -0.235 | 0.0693 | 0.3043 | 1,178.5969 | 0.159508 | -422.961166 | -422.953611 | -422.952666 | -422.993357 | 29.804 | CCC1OC2C3OC2C13 | CCC1OC2C3OC2C13 | true | CCC1CC2C3CC2C13 | C1OC2C3OC2C13 | 126.155 | 31.103 | 0.561 | 2 | 0 |
80,122 | 2.70923 | 1.53659 | 1.27332 | 2.8149 | 70.67 | -0.2519 | -0.0328 | 0.2192 | 1,023.2301 | 0.123812 | -437.890357 | -437.882407 | -437.881462 | -437.923025 | 29.199 | CC1C2N=COC12C=O | CC1C2N=COC12C=O | true | CCC12CCCC1C2C | C1=NC2CC2O1 | 125.127 | 31.324 | 0.0009 | 3 | 0 |
130,440 | 2.71164 | 1.54427 | 0.99519 | 7.0865 | 75.01 | -0.22 | -0.0773 | 0.1427 | 1,118.9831 | 0.114078 | -446.23218 | -446.224109 | -446.223165 | -446.266023 | 29.01 | [NH3+]CC1=N[N-]N=NC1=N | N=c1nn[n-]nc1C[NH3+] | false | CCC1CCCCC1C | N=c1cn[n-]nn1 | 126.123 | 25.5938 | -2.94983 | 4 | 2 |
68,983 | 3.36701 | 1.10559 | 0.95697 | 5.165 | 76.8 | -0.2604 | 0.0287 | 0.2891 | 1,260.4414 | 0.146157 | -401.938416 | -401.929549 | -401.928605 | -401.97238 | 32.706 | CC12CCC1(CC#N)O2 | CC12CCC1(CC#N)O2 | true | CCCC12CCC1(C)C2 | C1CC2OC12 | 123.155 | 31.685 | 1.22158 | 2 | 0 |
125,548 | 4.74249 | 1.23888 | 1.00624 | 3.2109 | 80.34 | -0.1955 | 0.0447 | 0.2402 | 1,183.3544 | 0.151277 | -398.155232 | -398.147496 | -398.146552 | -398.187545 | 29.392 | CC1=NN2CCNC2=C1 | Cc1cc2n(n1)CCN2 | false | CC1CC2CCCC2C1 | c1cc2n(n1)CCN2 | 123.159 | 35.4537 | 0.61702 | 3 | 1 |
62,853 | 2.75185 | 1.564 | 1.36495 | 3.3139 | 71.35 | -0.2294 | -0.0134 | 0.216 | 1,001.9132 | 0.147912 | -439.069355 | -439.061445 | -439.060501 | -439.101255 | 31.735 | CC1(O)C2CC(=O)C1N2 | CC1(O)C2CC(=O)C1N2 | true | CC1CC2CC1C2(C)C | O=C1CC2CC1N2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
116,652 | 3.52142 | 0.71715 | 0.67843 | 2.6292 | 90.78 | -0.2439 | 0.0255 | 0.2694 | 1,820.236 | 0.213992 | -405.550279 | -405.538588 | -405.537644 | -405.588007 | 41.25 | COC=NC(C)C(C)C | COC=NC(C)C(C)C | true | CCCCC(C)C(C)C | 129.203 | 39.801 | 1.7056 | 2 | 0 | |
121,867 | 3.54405 | 0.69301 | 0.60627 | 5.168 | 75.92 | -0.2433 | 0.0216 | 0.2649 | 1,832.5196 | 0.182423 | -457.566432 | -457.555848 | -457.554904 | -457.603296 | 37.3 | CC([NH2+]CCN)C([O-])=O | CC([NH2+]CCN)C(=O)[O-] | false | CCCCC(C)C(C)C | 132.163 | 30.3158 | -3.3531 | 3 | 2 | |
49,860 | 2.86725 | 1.50599 | 1.16626 | 4.8375 | 62.08 | -0.256 | -0.0461 | 0.2099 | 1,014.4504 | 0.100736 | -473.839195 | -473.83176 | -473.830816 | -473.871608 | 27.226 | O=CC1NC(=O)C2OC12 | O=CC1NC(=O)C2OC12 | true | CCC1CC(C)C2CC12 | O=C1NCC2OC12 | 127.099 | 26.6557 | -1.5489 | 3 | 1 |
61,542 | 3.58639 | 0.90692 | 0.80191 | 2.3862 | 73.08 | -0.2687 | -0.0401 | 0.2286 | 1,434.8772 | 0.155928 | -460.152791 | -460.143105 | -460.142161 | -460.188019 | 35.084 | CC1(CC(O)C=O)CO1 | CC1(CC(O)C=O)CO1 | true | CCC(C)CC1(C)CC1 | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
46,270 | 3.00909 | 1.59845 | 1.29856 | 2.9701 | 72.59 | -0.2399 | 0.019 | 0.2589 | 996.6291 | 0.137357 | -417.976963 | -417.969415 | -417.96847 | -418.009016 | 29.024 | O=C1NCC11CC2CN12 | O=C1NCC12CC1CN12 | false | CC1CCC12CC1CC12 | O=C1NCC12CC1CN12 | 124.143 | 30.8517 | -1.0571 | 2 | 1 |
22,182 | 2.47338 | 1.2344 | 1.01765 | 0.8938 | 83.68 | -0.2128 | 0.0095 | 0.2223 | 1,282.7216 | 0.179327 | -420.344997 | -420.33473 | -420.333786 | -420.379546 | 38.211 | CN1CC(=NO)C1(C)C | CN1CC(=NO)C1(C)C | true | CCC1CC(C)C1(C)C | N=C1CNC1 | 128.175 | 35.9305 | 0.5406 | 3 | 1 |
37,265 | 3.57654 | 1.91253 | 1.83017 | 0.1679 | 79.55 | -0.2392 | 0.0956 | 0.3348 | 843.7334 | 0.163366 | -348.691482 | -348.685773 | -348.684829 | -348.721043 | 26.15 | C1C2C1C1C3C4C3C1C24 | C1C2C1C1C3C2C2C1C32 | false | C1C2C1C1C3C2C2C1C32 | C1C2C1C1C3C2C2C1C32 | 118.179 | 32.537 | 1.3741 | 0 | 0 |
65,210 | 3.42618 | 1.19519 | 1.1187 | 1.4524 | 82.02 | -0.2401 | 0.0796 | 0.3197 | 1,193.9689 | 0.182825 | -387.04069 | -387.032316 | -387.031372 | -387.073562 | 33.653 | OC1(CC1)C1CC2CC12 | OC1(C2CC3CC32)CC1 | false | CC1(C2CC3CC32)CC1 | C1CC1C1CC2CC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
56,687 | 2.44319 | 1.31659 | 1.15136 | 5.6946 | 75.02 | -0.2576 | 0.0264 | 0.284 | 1,161.4827 | 0.158896 | -419.199769 | -419.190341 | -419.189397 | -419.233693 | 35.321 | NC(C#N)C1(O)CCC1 | N#CC(N)C1(O)CCC1 | false | CCC(C)C1(C)CCC1 | C1CCC1 | 126.159 | 32.3892 | -0.24772 | 3 | 2 |
41,375 | 2.36983 | 1.93508 | 1.8271 | 1.1177 | 73.04 | -0.2501 | 0.0769 | 0.327 | 909.8487 | 0.160534 | -422.991546 | -422.984305 | -422.983361 | -423.023048 | 29.324 | C1CC23CCC12OCO3 | C1OC23CCC2(CC3)O1 | false | C1CC23CCC2(C1)CC3 | C1OC23CCC2(CC3)O1 | 126.155 | 30.967 | 1.0559 | 2 | 0 |
32,145 | 2.86028 | 1.43298 | 0.96106 | 3.1617 | 77.76 | -0.2091 | -0.0241 | 0.185 | 1,176.0068 | 0.126073 | -434.122446 | -434.114396 | -434.113452 | -434.154994 | 30.276 | COC1=CN=CC(N)=N1 | COc1cncc(N)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 125.131 | 32.9964 | 0.0674 | 4 | 1 |
128,473 | 3.79722 | 0.99765 | 0.9037 | 2.4087 | 74.17 | -0.2573 | -0.0077 | 0.2496 | 1,333.7702 | 0.146499 | -439.070333 | -439.061286 | -439.060342 | -439.105672 | 32.005 | COC(C)C1=NOC=C1 | COC(C)c1ccon1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 127.143 | 31.927 | 1.382 | 3 | 0 |
77,616 | 2.14901 | 1.6202 | 1.29025 | 3.905 | 74.96 | -0.2434 | 0.0121 | 0.2555 | 1,056.3234 | 0.135412 | -417.977673 | -417.968913 | -417.967969 | -418.010788 | 32.676 | CC12NCC1(C#N)C2O | CC12NCC1(C#N)C2O | true | CCC12CCC1(C)C2C | C1NC2CC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
126,790 | 4.76749 | 0.95487 | 0.85184 | 4.9236 | 75.97 | -0.2777 | -0.0433 | 0.2344 | 1,327.9425 | 0.114515 | -413.01415 | -413.006105 | -413.005161 | -413.047879 | 28.35 | CCN1N=CC(=N1)C#N | CCn1ncc(C#N)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]n1 | 122.131 | 30.411 | 0.16968 | 4 | 0 |
112,665 | 2.42471 | 1.30223 | 1.09748 | 1.9496 | 76.36 | -0.2603 | 0.0167 | 0.277 | 1,219.2428 | 0.171538 | -440.313868 | -440.304781 | -440.303837 | -440.347929 | 34.025 | CCC1CC(O)C(=N)O1 | CCC1CC(O)C(=N)O1 | true | CCC1CC(C)C(C)C1 | N=C1CCCO1 | 129.159 | 33.5145 | 0.52347 | 3 | 2 |
114,888 | 3.04867 | 1.18434 | 1.05878 | 1.3513 | 84.65 | -0.238 | 0.0768 | 0.3148 | 1,278.1822 | 0.207596 | -388.295354 | -388.286664 | -388.28572 | -388.328996 | 33.653 | CCC1CC2CCOC12 | CCC1CC2CCOC12 | true | CCC1CC2CCCC12 | C1CC2CCC2O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
84,223 | 3.08016 | 1.52329 | 1.31735 | 3.6587 | 82.21 | -0.2194 | -0.0474 | 0.172 | 1,051.7728 | 0.158231 | -381.942964 | -381.934936 | -381.933992 | -381.974963 | 32.065 | CC1N=C2NC3(C)C1C23 | CC1N=C2NC3(C)C2C13 | false | CC1CC2CC3(C)C1C23 | C1N=C2NC3C1C23 | 122.171 | 35.4177 | 0.3949 | 2 | 1 |
132,518 | 2.99139 | 1.27324 | 0.90304 | 1.8218 | 82.77 | -0.2282 | -0.0015 | 0.2267 | 1,252.5774 | 0.147286 | -409.998045 | -409.989693 | -409.988749 | -410.030763 | 32.016 | CC1=CC=C(F)C=C1C | Cc1ccc(F)cc1C | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 124.158 | 35.874 | 2.44254 | 0 | 0 |
107,581 | 2.63437 | 1.52274 | 1.11425 | 3.0716 | 78.82 | -0.2278 | -0.0146 | 0.2133 | 1,151.2299 | 0.171671 | -403.166053 | -403.157431 | -403.156487 | -403.199257 | 32.98 | CCC12NC1CCC2=O | CCC12NC1CCC2=O | true | CCC12CC1CCC2C | O=C1CCC2NC12 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
22,031 | 2.52566 | 1.60773 | 0.98239 | 3.9765 | 74.68 | -0.1784 | -0.0212 | 0.1571 | 1,101.9125 | 0.101801 | -469.954863 | -469.946937 | -469.945993 | -469.987113 | 30.088 | ON=C1C=NNC=C1O | ON=c1cn[nH]cc1O | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 127.103 | 27.602 | -0.5948 | 4 | 3 |
102,675 | 3.1474 | 0.73576 | 0.62296 | 1.4879 | 89.16 | -0.2461 | 0.0595 | 0.3056 | 1,838.8662 | 0.201984 | -388.254498 | -388.24298 | -388.242035 | -388.292076 | 40.634 | CCC(CCC#C)OC | C#CCCC(CC)OC | false | CCCCC(CC)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
18,634 | 3.28282 | 2.12171 | 1.83977 | 3.9973 | 56.77 | -0.2623 | -0.0022 | 0.2601 | 757.7269 | 0.108341 | -419.697897 | -419.691354 | -419.690409 | -419.728568 | 24.931 | OC1C2COC(=O)C12 | O=C1OCC2C(O)C12 | false | CC1CCC2C(C)C12 | O=C1OCC2CC12 | 114.1 | 23.9458 | -0.8499 | 3 | 1 |
120,225 | 4.32837 | 0.90238 | 0.88084 | 2.0107 | 79.32 | -0.2359 | 0.0854 | 0.3213 | 1,420.1385 | 0.183455 | -424.18439 | -424.175945 | -424.175 | -424.218088 | 32.001 | COCC1C2CC1OC2 | COCC1C2COC1C2 | false | CCCC1C2CCC1C2 | C1OC2CC1C2 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
76,803 | 2.02392 | 1.96214 | 1.25305 | 3.9857 | 64.34 | -0.2462 | 0.0317 | 0.2778 | 1,018.314 | 0.134312 | -496.045198 | -496.036591 | -496.035647 | -496.078269 | 32.734 | OC1C(O)C2(CO2)C1O | OC1C(O)C2(CO2)C1O | true | CC1C(C)C2(CC2)C1C | C1CC2(C1)CO2 | 132.115 | 26.7034 | -2.1483 | 4 | 3 |
20,692 | 2.37484 | 1.25229 | 0.84794 | 2.5389 | 53.11 | -0.2821 | -0.0417 | 0.2404 | 1,241.0018 | 0.066227 | -430.821166 | -430.810736 | -430.809792 | -430.862812 | 29.238 | CC1=NC(=O)N=NO1 | Cc1nc(=O)nno1 | false | CC1CCCC(C)C1 | O=c1nconn1 | 113.076 | 23.1 | -0.86678 | 5 | 0 |
80,575 | 2.42624 | 1.56732 | 1.29918 | 2.2329 | 71.27 | -0.2298 | 0.0759 | 0.3057 | 1,080.0304 | 0.157463 | -460.144895 | -460.136068 | -460.135124 | -460.177992 | 33.731 | CC1OC2C(O)C2(C)O1 | CC1OC2C(O)C2(C)O1 | true | CC1CC2C(C)C2(C)C1 | C1OC2CC2O1 | 130.143 | 29.8318 | -0.119 | 3 | 1 |
37,534 | 4.10025 | 1.7572 | 1.51181 | 1.5558 | 72.37 | -0.2456 | 0.0042 | 0.2498 | 869.1739 | 0.126606 | -400.644453 | -400.638594 | -400.63765 | -400.674391 | 24.753 | C1C2C3C1C21N=COC31 | C1=NC23C4CC2C4C3O1 | false | C1CC2C3C4CC3C24C1 | C1=NC23C4CC2C4C3O1 | 121.139 | 31.183 | 0.4318 | 2 | 0 |
496 | 20.93178 | 1.40036 | 1.36378 | 2.4084 | 48.12 | -0.274 | -0.0464 | 0.2276 | 792.702 | 0.083388 | -285.313674 | -285.307112 | -285.306168 | -285.344659 | 21.004 | O=CCCC#N | N#CCCC=O | false | CCCCCC | 83.09 | 20.911 | 0.48908 | 2 | 0 | |
43,041 | 3.03252 | 1.66374 | 1.23768 | 4.9455 | 67.96 | -0.2726 | -0.0301 | 0.2426 | 951.7467 | 0.090006 | -415.563302 | -415.55653 | -415.555586 | -415.594682 | 25.586 | O=C1N2CC3C2C13C#N | N#CC12C(=O)N3CC1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2C3CN1C32 | 120.111 | 27.037 | -0.64942 | 2 | 0 |
43,119 | 3.67634 | 1.5594 | 1.49012 | 3.4969 | 74.48 | -0.2357 | -0.0099 | 0.2258 | 936.6336 | 0.151579 | -401.937041 | -401.930678 | -401.929734 | -401.967558 | 26.724 | O=C1C2CN3CCC2C13 | O=C1C2CN3CCC2C13 | true | CC1C2CC3CCC2C31 | O=C1C2CN3CCC2C13 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
16,860 | 4.08885 | 2.07632 | 1.6236 | 4.4928 | 62.31 | -0.2426 | 0.0454 | 0.2881 | 792.6125 | 0.120721 | -399.792726 | -399.786277 | -399.785333 | -399.82352 | 24.888 | N=C1OCC2CC2O1 | N=C1OCC2CC2O1 | true | CC1CCC2CC2C1 | N=C1OCC2CC2O1 | 113.116 | 26.6587 | 0.35647 | 3 | 1 |
117,764 | 1.9889 | 1.02359 | 0.91972 | 0.6494 | 95 | -0.2565 | 0.0608 | 0.3173 | 1,527.8859 | 0.225601 | -352.337298 | -352.325667 | -352.324723 | -352.373774 | 43.173 | CCCC(C)(CC)C#C | C#CC(C)(CC)CCC | false | CCCC(C)(CC)CC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
11,191 | 4.41269 | 1.58438 | 1.37726 | 4.9646 | 56.08 | -0.2942 | -0.0002 | 0.294 | 867.9362 | 0.083689 | -418.484351 | -418.477512 | -418.476567 | -418.516061 | 24.299 | O=C1OCC(O1)C#C | C#CC1COC(=O)O1 | false | CCC1CCC(C)C1 | O=C1OCCO1 | 112.084 | 25.054 | 0.155 | 3 | 0 |
68,300 | 3.08896 | 1.2586 | 1.12804 | 1.5989 | 83.25 | -0.2608 | 0.0875 | 0.3483 | 1,190.0733 | 0.182723 | -387.018754 | -387.010426 | -387.009482 | -387.051972 | 32.464 | CC12CC(C1)C2C1CO1 | CC12CC(C1)C2C1CO1 | true | CC12CC(C1)C2C1CC1 | C1C2CC1C2C1CO1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
7,476 | 4.12925 | 1.40851 | 1.30969 | 1.9057 | 60.91 | -0.2656 | 0.0115 | 0.2771 | 947.3683 | 0.118003 | -399.786358 | -399.778515 | -399.777571 | -399.81892 | 28.174 | OC1(CC#N)COC1 | N#CCC1(O)COC1 | false | CCCC1(C)CCC1 | C1COC1 | 113.116 | 25.9988 | -0.33862 | 3 | 1 |
96,906 | 3.96831 | 1.07273 | 0.9338 | 3.005 | 75.84 | -0.2744 | -0.0238 | 0.2506 | 1,240.3645 | 0.111661 | -416.781019 | -416.772756 | -416.771812 | -416.814396 | 29.739 | CN=C1OC2(CC12)C#N | CN=C1OC2(C#N)CC12 | false | CCC1CC2(CC)CC12 | N=C1OC2CC12 | 122.127 | 30.895 | 0.32718 | 3 | 0 |
28,471 | 3.14233 | 1.4306 | 0.98906 | 1.2399 | 73.57 | -0.2214 | -0.0338 | 0.1875 | 1,135.1556 | 0.113585 | -454.020169 | -454.012344 | -454.011399 | -454.052526 | 29.653 | CC1=CN=C(O)C(O)=N1 | Cc1cnc(O)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 126.115 | 30.0986 | 0.19622 | 4 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.