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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
119,336 | 5.38075 | 0.96637 | 0.93374 | 1.2843 | 74.23 | -0.2129 | 0.065 | 0.278 | 1,277.4172 | 0.146997 | -401.814692 | -401.80668 | -401.805736 | -401.847844 | 30.319 | OCCC12C3C4C3N1C24 | OCCC12C3C4C3N1C42 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
89,508 | 2.47169 | 1.61844 | 1.2026 | 1.3019 | 84.68 | -0.2326 | 0.0088 | 0.2415 | 1,132.777 | 0.18209 | -387.075537 | -387.066841 | -387.065896 | -387.108347 | 34.067 | CC1OC2(C)CCC=C12 | CC1OC2(C)CCC=C12 | true | CC1CC2(C)CCCC12 | C1=C2COC2CC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
91,383 | 2.26766 | 1.57229 | 1.34953 | 1.768 | 83.85 | -0.2544 | 0.0614 | 0.3159 | 1,112.5235 | 0.207418 | -388.296042 | -388.287246 | -388.286302 | -388.329207 | 34.918 | CC1CC2CC(O)CC12 | CC1CC2CC(O)CC12 | true | CC1CC2CC(C)C2C1 | C1CC2CCC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
120,237 | 2.94136 | 1.1289 | 0.92284 | 2.2975 | 77.1 | -0.2225 | -0.0155 | 0.207 | 1,326.3262 | 0.157911 | -423.008145 | -422.999183 | -422.998239 | -423.042653 | 32.635 | CCOC1C2CC2C1=O | CCOC1C(=O)C2CC21 | false | CCCC1C(C)C2CC12 | O=C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
121,394 | 3.9791 | 0.76096 | 0.67348 | 1.3607 | 89.64 | -0.2428 | 0.0888 | 0.3316 | 1,764.5162 | 0.230556 | -389.512893 | -389.503243 | -389.502299 | -389.547703 | 36.746 | CCCC1CCOCC1 | CCCC1CCOCC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
62,332 | 4.17182 | 1.30138 | 1.15446 | 2.7972 | 70.37 | -0.249 | 0.0015 | 0.2505 | 1,034.4434 | 0.112157 | -416.709199 | -416.701708 | -416.700763 | -416.740933 | 29.151 | OC1(C#N)C2C3CN3C12 | N#CC1(O)C2C3CN3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1N1CC21 | 122.127 | 28.3348 | -1.06272 | 3 | 1 |
45,372 | 2.99914 | 1.63145 | 1.42391 | 4.8269 | 66.65 | -0.2609 | 0.0089 | 0.2697 | 950.2923 | 0.138933 | -459.018865 | -459.012048 | -459.011104 | -459.050359 | 26.953 | O=C1CC2COC(C2)O1 | O=C1CC2COC(C2)O1 | true | CC1CC2CCC(C1)C2 | O=C1CC2COC(C2)O1 | 128.127 | 28.556 | 0.2959 | 3 | 0 |
96,606 | 2.59708 | 1.23561 | 0.84605 | 1.1087 | 84.56 | -0.2439 | -0.0563 | 0.1876 | 1,328.7591 | 0.134991 | -414.20166 | -414.191719 | -414.190775 | -414.236881 | 34.183 | CN=C(C#N)N(C)C=N | CN=C(C#N)N(C)C=N | true | CCC(C)C(CC)CC | 124.147 | 35.5187 | 0.07715 | 3 | 1 | |
27,134 | 2.86075 | 1.34393 | 1.07352 | 2.292 | 66.13 | -0.2195 | 0.0018 | 0.2213 | 1,104.4735 | 0.101982 | -470.026302 | -470.018188 | -470.017244 | -470.059959 | 28.963 | OC1=C(NC=N)OC=N1 | N=CNc1ocnc1O | false | CCCC1CCCC1C | c1cocn1 | 127.103 | 30.5742 | 0.39917 | 4 | 3 |
84,114 | 2.38428 | 1.60197 | 1.18596 | 0.2177 | 91.48 | -0.2205 | 0.0288 | 0.2493 | 1,174.4094 | 0.207602 | -351.166688 | -351.158267 | -351.157323 | -351.199045 | 34.27 | CC1C=C(C)C2CC1C2 | CC1=CC(C)C2CC1C2 | false | CC1CC(C)C2CC1C2 | C1=CC2CC(C1)C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
76,749 | 2.14224 | 1.49333 | 1.31076 | 0.1651 | 91.8 | -0.2526 | 0.0762 | 0.3288 | 1,199.3952 | 0.228719 | -352.343239 | -352.33355 | -352.332605 | -352.377098 | 38.209 | CC1C(C)C2(C)CCC12 | CC1C(C)C2(C)CCC12 | true | CC1C(C)C2(C)CCC12 | C1CC2CCC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
119,050 | 1.9491 | 1.10027 | 0.86901 | 1.0849 | 89.73 | -0.2389 | 0.0823 | 0.3212 | 1,542.1107 | 0.226214 | -389.478426 | -389.467175 | -389.466231 | -389.514955 | 40.991 | CCCC1(CC1C)OC | CCCC1(OC)CC1C | false | CCCC1(CC)CC1C | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
17,100 | 4.54111 | 1.69636 | 1.6008 | 2.4444 | 67.46 | -0.2417 | -0.0276 | 0.2141 | 847.056 | 0.144039 | -363.832437 | -363.825839 | -363.824895 | -363.863583 | 25.516 | O=CC1CC2CN1C2 | O=CC1CC2CN1C2 | true | CCC1CC2CC1C2 | C1CN2CC1C2 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
58,742 | 3.42707 | 1.14098 | 1.05214 | 2.3039 | 79.34 | -0.2392 | 0.0807 | 0.3199 | 1,254.3235 | 0.180219 | -424.174291 | -424.164892 | -424.163948 | -424.208056 | 36.274 | CC(O)C12CC(C)(C1)O2 | CC(O)C12CC(C)(C1)O2 | true | CC(C)C12CC(C)(C1)C2 | C1C2CC1O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
56,312 | 4.36358 | 0.64799 | 0.60887 | 2.5366 | 75.6 | -0.2583 | 0.0223 | 0.2807 | 1,824.5506 | 0.158053 | -456.379631 | -456.369419 | -456.368475 | -456.416804 | 35.01 | CC(=N)OCCNC=O | CC(=N)OCCNC=O | true | CCCCCCC(C)C | 130.147 | 33.4194 | -0.25383 | 3 | 2 | |
29,715 | 2.52011 | 1.54841 | 0.96715 | 1.6204 | 68.03 | -0.1564 | 0.0627 | 0.2191 | 1,149.7273 | 0.122234 | -475.035535 | -475.025657 | -475.024713 | -475.070321 | 34.941 | CN1C(O)=CC(O)=C1O | Cn1c(O)cc(O)c1O | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 129.115 | 30.4074 | 0.1419 | 4 | 3 |
78,410 | 3.15005 | 1.46744 | 1.28309 | 4.5448 | 72.61 | -0.2231 | 0.0273 | 0.2505 | 1,029.6794 | 0.136527 | -417.958522 | -417.951113 | -417.950169 | -417.990182 | 29.316 | CN1C2C1C1C2NC1=O | CN1C2C3NC(=O)C3C21 | false | CC1CC2C1C1C(C)C21 | O=C1NC2C3NC3C12 | 124.143 | 30.7597 | -1.2028 | 2 | 1 |
77,963 | 3.67141 | 1.19325 | 1.01158 | 2.3211 | 75.32 | -0.2442 | 0.042 | 0.2863 | 1,161.5242 | 0.135345 | -421.732826 | -421.724831 | -421.723886 | -421.764887 | 32.117 | OC1C2C(O)C1C2C#C | C#CC1C2C(O)C1C2O | false | CCC1C2C(C)C1C2C | C1C2CC1C2 | 124.139 | 31.3166 | -0.7828 | 2 | 2 |
127,511 | 2.35951 | 1.65418 | 0.98353 | 0.8338 | 68.64 | -0.2046 | 0.0512 | 0.2558 | 1,145.6279 | 0.125142 | -471.218207 | -471.209112 | -471.208168 | -471.252186 | 32.94 | CN1N=C(O)C(N)=C1O | Cn1nc(O)c(N)c1O | false | CC1CC(C)C(C)C1C | c1cn[nH]c1 | 129.119 | 30.95 | -0.5865 | 5 | 3 |
69,920 | 3.01864 | 1.77478 | 1.63802 | 1.5174 | 77.36 | -0.2325 | 0.0086 | 0.2411 | 924.5137 | 0.161125 | -385.86133 | -385.85437 | -385.853426 | -385.89212 | 29.476 | CC12CC1C1OC2C=C1 | CC12CC1C1C=CC2O1 | false | CC12CC1C1CCC2C1 | C1=CC2OC1C1CC21 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
56,885 | 3.16484 | 0.90907 | 0.75623 | 4.0995 | 87.09 | -0.2968 | 0.0386 | 0.3355 | 1,560.1891 | 0.193696 | -367.232694 | -367.222813 | -367.221868 | -367.267794 | 36.531 | CC(C#N)C1CC(C)C1 | CC1CC(C(C)C#N)C1 | false | CCC(C)C1CC(C)C1 | C1CCC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
129,178 | 3.02591 | 1.28827 | 1.02904 | 3.4146 | 73.74 | -0.1971 | 0.016 | 0.2131 | 1,144.6549 | 0.112873 | -412.954793 | -412.946353 | -412.945409 | -412.988836 | 30.765 | N=C1NC=NN1CC#C | C#CCn1nc[nH]c1=N | false | CCCC1CCCC1C | N=c1[nH]cn[nH]1 | 122.131 | 31.2654 | -0.67613 | 3 | 2 |
65,092 | 2.95676 | 1.37174 | 1.13179 | 1.3276 | 85.97 | -0.2375 | 0.0821 | 0.3196 | 1,181.5161 | 0.194836 | -367.163334 | -367.154683 | -367.153739 | -367.196668 | 34.353 | CC1(CC1)C12CCC1N2 | CC1(C23CCC2N3)CC1 | false | CC1(C23CCC2C3)CC1 | C1CC1C12CCC1N2 | 123.199 | 36.2297 | 1.2909 | 1 | 1 |
8,029 | 3.53511 | 1.89402 | 1.54206 | 1.174 | 66.89 | -0.2442 | 0.0659 | 0.31 | 880.2009 | 0.153093 | -384.908087 | -384.900251 | -384.899307 | -384.940647 | 29.802 | CC12CC(O)C1CO2 | CC12CC(O)C1CO2 | true | CC1CC2(C)CCC12 | C1CC2OCC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
58,735 | 3.10546 | 1.31868 | 1.19861 | 2.3789 | 74.13 | -0.2282 | 0.0647 | 0.2928 | 1,111.8594 | 0.158605 | -422.952923 | -422.944646 | -422.943702 | -422.985943 | 31.999 | CC(O)C12C3CC1OC23 | CC(O)C12C3CC1C2O3 | false | CC(C)C12C3CC1C2C3 | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
29,606 | 3.16202 | 1.14063 | 0.85603 | 2.3231 | 74.44 | -0.2259 | 0.0056 | 0.2315 | 1,298.7041 | 0.123876 | -437.905172 | -437.896642 | -437.895698 | -437.939214 | 30.426 | CC1=COC=C1OC=N | Cc1cocc1OC=N | false | CCCC1CCCC1C | c1ccoc1 | 125.127 | 32.8567 | 1.57389 | 3 | 1 |
94,718 | 3.25132 | 1.29582 | 1.10641 | 0.4599 | 78.95 | -0.2244 | 0.0859 | 0.3103 | 1,194.1472 | 0.18163 | -424.212702 | -424.203849 | -424.202904 | -424.245718 | 34.562 | CC1COC2(C)CC2O1 | CC1COC2(C)CC2O1 | true | CC1CCC2(C)CC2C1 | C1COC2CC2O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
119,239 | 2.09396 | 1.23596 | 0.91065 | 3.0281 | 74.41 | -0.2529 | -0.032 | 0.2209 | 1,358.446 | 0.155068 | -460.138945 | -460.128707 | -460.127763 | -460.174805 | 35.396 | COCC1(OC1C)C=O | COCC1(C=O)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
7,856 | 4.50571 | 1.06084 | 0.94074 | 2.0881 | 72.55 | -0.2375 | -0.0082 | 0.2293 | 1,283.3683 | 0.16321 | -365.063729 | -365.054344 | -365.053399 | -365.099058 | 32.884 | CC1NC1CC(C)=O | CC(=O)CC1NC1C | false | CC(C)CC1CC1C | C1CN1 | 113.16 | 31.6837 | 0.3258 | 2 | 1 |
65,203 | 3.02145 | 1.38066 | 1.22389 | 1.5246 | 81.3 | -0.2244 | 0.0765 | 0.3009 | 1,121.0293 | 0.183585 | -383.19742 | -383.189007 | -383.188062 | -383.230247 | 33.103 | CC1(CN1)C1CC2CN12 | CC1(C2CC3CN32)CN1 | false | CC1(C2CC3CC32)CC1 | C1NC1C1CC2CN21 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
47,279 | 3.5903 | 1.33344 | 1.0213 | 2.4079 | 76.19 | -0.2615 | -0.0743 | 0.1872 | 1,105.7817 | 0.11493 | -453.96363 | -453.956299 | -453.955355 | -453.995875 | 27.675 | N=C1OCOC(=N)C=C1 | N=C1C=CC(=N)OCO1 | false | CC1CCCC(C)CC1 | N=C1C=CC(=N)OCO1 | 126.115 | 31.6304 | 0.50144 | 4 | 2 |
107,660 | 3.11666 | 1.29076 | 1.0846 | 1.544 | 77.88 | -0.2357 | 0.0751 | 0.3108 | 1,201.6518 | 0.183311 | -424.212903 | -424.204355 | -424.203411 | -424.245986 | 33.149 | CCC12CC1COCO2 | CCC12CC1COCO2 | true | CCC12CCCCC1C2 | C1OCC2CC2O1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
40,700 | 3.59336 | 0.9903 | 0.90416 | 1.5682 | 79.91 | -0.2331 | 0.067 | 0.3001 | 1,358.8481 | 0.173258 | -399.239874 | -399.231379 | -399.230435 | -399.273817 | 31.97 | C1NC1C1NC1C1CN1 | C1NC1C1NC1C1CN1 | true | C1CC1C1CC1C1CC1 | C1NC1C1NC1C1CN1 | 125.175 | 34.2931 | -1.7296 | 3 | 3 |
50,461 | 4.10994 | 1.01146 | 0.86261 | 2.2841 | 74.37 | -0.2634 | -0.039 | 0.2244 | 1,304.3398 | 0.148283 | -439.112879 | -439.104493 | -439.103549 | -439.146571 | 30.763 | N=C1CCC(CO1)C=O | N=C1CCC(C=O)CO1 | false | CCC1CCC(C)CC1 | N=C1CCCCO1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
132,084 | 2.44262 | 1.87658 | 1.06125 | 2.5617 | 53.45 | -0.2686 | -0.0789 | 0.1897 | 957.9133 | 0.052893 | -557.852936 | -557.846258 | -557.845314 | -557.884461 | 24.103 | FC1=C(F)C(=O)OC=N1 | O=c1ocnc(F)c1F | false | CC1CCCC(C)C1C | O=c1ccnco1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
31,572 | 3.48543 | 1.09105 | 0.83702 | 1.5809 | 68.53 | -0.159 | 0.0649 | 0.2239 | 1,312.5383 | 0.122783 | -475.028875 | -475.01944 | -475.018496 | -475.062877 | 34.108 | COC1=CC(O)=C(O)N1 | COc1cc(O)c(O)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 129.115 | 30.6743 | 0.4345 | 3 | 3 |
51,812 | 4.44938 | 0.97173 | 0.82653 | 4.0093 | 76.64 | -0.2567 | 0.0106 | 0.2673 | 1,367.1285 | 0.148111 | -439.089348 | -439.08098 | -439.080036 | -439.123014 | 30.723 | N=COC1CC=CCO1 | N=COC1CC=CCO1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 127.143 | 33.3657 | 0.91267 | 3 | 1 |
86,952 | 2.20559 | 1.57584 | 1.47563 | 2.4879 | 68.44 | -0.2464 | 0.005 | 0.2513 | 1,010.9478 | 0.148203 | -476.203443 | -476.195182 | -476.194237 | -476.236037 | 31.859 | OC1CC(OC=N)C1O | N=COC1CC(O)C1O | false | CCCC1CC(C)C1C | C1CCC1 | 131.131 | 30.2873 | -0.89583 | 4 | 3 |
76,844 | 2.46338 | 1.66044 | 1.35596 | 3.2162 | 67.09 | -0.2707 | -0.0029 | 0.2678 | 995.9193 | 0.135946 | -458.972563 | -458.964562 | -458.963617 | -459.005197 | 30.359 | CC1C(O)C2OC(=O)C12 | CC1C(O)C2OC(=O)C12 | true | CC1CC2C(C)C(C)C12 | O=C1OC2CCC12 | 128.127 | 28.5408 | -0.4614 | 3 | 1 |
40,960 | 3.25706 | 1.33063 | 1.18815 | 0.212 | 78.39 | -0.2306 | 0.0892 | 0.3198 | 1,134.5145 | 0.184419 | -424.215762 | -424.207873 | -424.206929 | -424.247966 | 31.573 | C1CC2(C1)COCCO2 | C1CC2(C1)COCCO2 | true | C1CCC2(CC1)CCC2 | C1CC2(C1)COCCO2 | 128.171 | 33.353 | 0.9559 | 2 | 0 |
35,403 | 3.01334 | 1.59414 | 1.31247 | 4.5294 | 74.97 | -0.24 | 0.0193 | 0.2593 | 984.968 | 0.137907 | -380.807282 | -380.800207 | -380.799263 | -380.838736 | 28.146 | N#CC1CC2C3CN3C12 | N#CC1CC2C3CN3C12 | true | CCC1CC2C3CC3C12 | C1CC2C1C1CN21 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
54,249 | 2.46894 | 1.45756 | 1.25572 | 3.5183 | 80.38 | -0.2279 | 0.0104 | 0.2384 | 1,110.4379 | 0.171092 | -403.202879 | -403.193587 | -403.192643 | -403.237318 | 35.037 | CC1(CCC=C1)C(N)=O | CC1(C(N)=O)C=CCC1 | false | CC(C)C1(C)CCCC1 | C1=CCCC1 | 125.171 | 35.6754 | 0.828 | 1 | 1 |
20,746 | 3.38653 | 2.43174 | 1.42771 | 2.6413 | 65.68 | -0.243 | -0.0646 | 0.1784 | 808.6864 | 0.096649 | -390.917213 | -390.910321 | -390.909377 | -390.94868 | 25.11 | CC1=NNN=NC1=N | Cc1n[nH]nnc1=N | false | CC1CCCCC1C | N=c1cn[nH]nn1 | 111.108 | 24.7694 | -1.01241 | 4 | 2 |
110,987 | 2.48178 | 1.4052 | 1.19802 | 1.5525 | 82.45 | -0.2242 | 0.008 | 0.2323 | 1,154.0588 | 0.182734 | -387.053998 | -387.045345 | -387.044401 | -387.087041 | 34.192 | CC12CC(C=C1)C2CO | CC12C=CC(C1)C2CO | false | CCC1C2CCC1(C)C2 | C1=CC2CC1C2 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
20,628 | 4.18552 | 2.02504 | 1.40101 | 4.9771 | 68.56 | -0.2389 | 0.0122 | 0.2512 | 865.6326 | 0.120563 | -358.812473 | -358.805529 | -358.804585 | -358.844266 | 24.911 | CC1=C2CCN2N=N1 | Cc1nnn2c1CC2 | false | CC1CCC2CCC12 | c1nnn2c1CC2 | 109.132 | 28.463 | 0.14262 | 3 | 0 |
100,127 | 3.66607 | 0.70949 | 0.69056 | 1.4129 | 88.17 | -0.2574 | 0.0602 | 0.3175 | 1,727.5604 | 0.201898 | -388.260107 | -388.248657 | -388.247712 | -388.296689 | 41.921 | CC(C)(CO)CCC#C | C#CCCC(C)(C)CO | false | CCCCC(C)(C)CC | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
100,556 | 3.39207 | 0.9808 | 0.85121 | 3.8386 | 81.78 | -0.2417 | 0.0169 | 0.2586 | 1,439.9275 | 0.182452 | -420.41149 | -420.401302 | -420.400358 | -420.447855 | 35.828 | CCN(C)C(=O)C1CN1 | CCN(C)C(=O)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
101,461 | 3.33924 | 1.00973 | 0.83621 | 0.9811 | 80.99 | -0.2287 | 0.0171 | 0.2458 | 1,432.5012 | 0.181435 | -424.230129 | -424.220526 | -424.219582 | -424.264963 | 35.31 | CCC(O)C1OCC=C1 | CCC(O)C1C=CCO1 | false | CCC(C)C1CCCC1 | C1=CCOC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
81,928 | 2.16276 | 1.9941 | 1.22802 | 2.941 | 67.82 | -0.2513 | -0.0407 | 0.2106 | 1,014.8625 | 0.135257 | -458.962078 | -458.953907 | -458.952963 | -458.994886 | 30.916 | CC1C2OC2C(=O)C1O | CC1C(O)C(=O)C2OC21 | false | CC1C(C)C2CC2C1C | O=C1CCC2OC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
22,226 | 2.53214 | 0.99114 | 0.72172 | 3.2837 | 76.56 | -0.2477 | -0.0389 | 0.2088 | 1,557.7766 | 0.156955 | -456.343836 | -456.33335 | -456.332406 | -456.380557 | 37.41 | CCCC(=NO)C(N)=O | CCCC(=NO)C(N)=O | true | CCCC(CC)C(C)C | 130.147 | 33.3239 | 0.102 | 3 | 2 | |
88,779 | 3.68233 | 1.15604 | 1.05527 | 0.7056 | 75.71 | -0.2277 | 0.0183 | 0.246 | 1,192.7318 | 0.160503 | -419.182228 | -419.173867 | -419.172923 | -419.215911 | 30.821 | CN1CC1C1CN=CO1 | CN1CC1C1CN=CO1 | true | CC1CC1C1CCCC1 | C1=NCC(C2CN2)O1 | 126.159 | 34.65 | -0.2725 | 3 | 0 |
97,923 | 4.08378 | 0.64803 | 0.62086 | 2.0541 | 84.47 | -0.2411 | 0.0363 | 0.2773 | 1,851.7854 | 0.169188 | -403.089249 | -403.078867 | -403.077923 | -403.126721 | 36.817 | CC1(CC#CCO)CN1 | CC1(CC#CCO)CN1 | true | CCCCCC1(C)CC1 | C1CN1 | 125.171 | 35.8865 | -0.2659 | 2 | 2 |
103,796 | 3.53052 | 0.93579 | 0.87724 | 3.1705 | 73.32 | -0.2527 | -0.0313 | 0.2214 | 1,391.6481 | 0.155293 | -460.160964 | -460.150735 | -460.149791 | -460.196632 | 36.354 | CC(=O)C1OC1(C)CO | CC(=O)C1OC1(C)CO | true | CCC1(C)CC1C(C)C | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
130,898 | 5.39231 | 1.07137 | 0.89379 | 1.3133 | 68.22 | -0.2723 | -0.1163 | 0.1561 | 1,167.1822 | 0.078596 | -468.834275 | -468.827196 | -468.826252 | -468.866446 | 25.269 | O=CC1=NNC(=O)N=C1 | O=Cc1cnc(=O)[nH]n1 | false | CCC1CCC(C)CC1 | O=c1nccn[nH]1 | 125.087 | 28.0402 | -1.0226 | 4 | 1 |
82,612 | 2.44778 | 1.79191 | 1.42502 | 1.8267 | 74.41 | -0.2345 | 0.0695 | 0.304 | 994.1908 | 0.160306 | -422.969184 | -422.96146 | -422.960516 | -423.001155 | 30.996 | CC1C2OC3C(O)C3C12 | CC1C2OC3C(O)C3C12 | true | CC1C2CC3C(C)C3C12 | C1C2OC3CC3C12 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
71,566 | 3.03261 | 1.68972 | 1.50701 | 3.6229 | 71.3 | -0.2265 | -0.0156 | 0.2109 | 934.2811 | 0.136369 | -421.801214 | -421.794126 | -421.793182 | -421.832415 | 28.538 | CC12OC3C1CC2C3=O | CC12OC3C(=O)C1CC32 | false | CC1C2CC3(C)C1CC23 | O=C1C2CC3C1OC23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
43,569 | 3.33487 | 1.37399 | 1.12176 | 3.7185 | 68 | -0.2589 | -0.0041 | 0.2548 | 1,043.2868 | 0.102303 | -432.860419 | -432.85297 | -432.852026 | -432.89264 | 27.698 | N=C1NC(C#N)C2OC12 | N#CC1NC(=N)C2OC12 | false | CCC1CC(C)C2CC12 | N=C1NCC2OC12 | 123.115 | 28.9244 | -0.77355 | 3 | 2 |
80,702 | 2.22342 | 1.50747 | 1.28622 | 3.8864 | 76.39 | -0.2443 | -0.0281 | 0.2162 | 1,105.5973 | 0.156501 | -422.991735 | -422.982601 | -422.981657 | -423.025371 | 33.666 | CC1C2OC(C=O)C12C | CC1C2OC(C=O)C12C | true | CCC1CC2C(C)C12C | C1OC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
36,009 | 3.18222 | 1.04152 | 0.85782 | 3.014 | 77.87 | -0.2616 | 0.019 | 0.2805 | 1,335.5867 | 0.134928 | -380.818418 | -380.809173 | -380.808229 | -380.85313 | 33.16 | C#CCC(C#N)C1CN1 | C#CCC(C#N)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 120.155 | 34.3437 | 0.12128 | 2 | 1 |
28,709 | 3.78683 | 0.95683 | 0.81407 | 2.6265 | 73.71 | -0.2356 | -0.0333 | 0.2023 | 1,385.56 | 0.123092 | -437.937861 | -437.929155 | -437.928211 | -437.973098 | 30.054 | CC1=CN=C(CC=O)O1 | Cc1cnc(CC=O)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 125.127 | 31.008 | 0.72442 | 3 | 0 |
98,779 | 3.27765 | 1.11524 | 1.01662 | 4.2517 | 68.59 | -0.2595 | -0.0292 | 0.2302 | 1,200.3705 | 0.134562 | -458.928571 | -458.920245 | -458.919301 | -458.96241 | 30.713 | OCC(=O)C1CC2OC12 | O=C(CO)C1CC2OC21 | false | CCC(C)C1CC2CC21 | C1CC2OC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
65,267 | 3.05672 | 1.16521 | 1.00016 | 1.6727 | 84.63 | -0.2585 | 0.0812 | 0.3396 | 1,304.9516 | 0.20668 | -388.293771 | -388.284653 | -388.283709 | -388.328062 | 34.957 | CC1(CO1)C1CCCC1 | CC1(C2CCCC2)CO1 | false | CC1(C2CCCC2)CC1 | C1CCC(C2CO2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
76,761 | 2.2301 | 1.71463 | 1.32246 | 1.4205 | 77.41 | -0.2446 | 0.0594 | 0.3039 | 1,080.1382 | 0.181479 | -424.199283 | -424.190076 | -424.189132 | -424.233047 | 35.218 | CC1C(O)C2COC12C | CC1C(O)C2COC12C | true | CC1C(C)C2(C)CCC12 | C1CC2OCC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
5,232 | 7.37226 | 1.14474 | 1.00337 | 3.4119 | 67.27 | -0.1983 | 0.0462 | 0.2445 | 1,145.5952 | 0.131826 | -379.95146 | -379.943779 | -379.942835 | -379.984002 | 27.698 | CCOC1=CN=CN1 | CCOc1cnc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 112.132 | 29.7567 | 0.8084 | 2 | 1 |
30,538 | 4.82389 | 0.89337 | 0.75681 | 6.9444 | 99.18 | -0.1665 | -0.0602 | 0.1063 | 1,422.4272 | 0.112311 | -453.951698 | -453.943177 | -453.942233 | -453.986962 | 30.644 | NC=[NH+]C1=CC=C([O-])O1 | NC=[NH+]c1ccc([O-])o1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.115 | 29.0281 | -1.9477 | 2 | 2 |
68,591 | 2.07846 | 1.89512 | 1.55855 | 1.7551 | 77.63 | -0.2409 | 0.0697 | 0.3106 | 1,016.1639 | 0.181589 | -424.223317 | -424.21446 | -424.213516 | -424.255777 | 35.414 | CC12CCC(O1)C2(C)O | CC12CCC(O1)C2(C)O | true | CC12CCC(C1)C2(C)C | C1CC2CC1O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
108,179 | 3.08272 | 1.46721 | 1.31037 | 1.4358 | 81.74 | -0.2424 | 0.0142 | 0.2566 | 1,086.8692 | 0.18415 | -387.101739 | -387.093781 | -387.092837 | -387.133916 | 32.201 | CCC12CCC(O1)C=C2 | CCC12C=CC(CC1)O2 | false | CCC12CCC(CC1)C2 | C1=CC2CCC1O2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
7,912 | 3.37717 | 1.73103 | 1.22876 | 5.968 | 73.54 | -0.2143 | -0.0077 | 0.2065 | 979.5031 | 0.142963 | -363.917646 | -363.909669 | -363.908725 | -363.949959 | 30.214 | CC1CC(=O)C=C1N | CC1CC(=O)C=C1N | true | CC1CC(C)C(C)C1 | O=C1C=CCC1 | 111.144 | 31.0584 | 0.4379 | 2 | 1 |
50,816 | 4.88254 | 0.86167 | 0.73241 | 2.4149 | 58.87 | -0.2604 | -0.1394 | 0.121 | 1,391.5486 | 0.074528 | -509.805309 | -509.796412 | -509.795467 | -509.840566 | 28.899 | O=CNC(=O)C(=O)C=O | O=CNC(=O)C(=O)C=O | true | CCCC(C)C(C)CC | 129.071 | 25.2777 | -1.973 | 4 | 1 | |
20,077 | 4.5032 | 1.43407 | 1.28923 | 1.9094 | 66.69 | -0.2472 | 0.083 | 0.3303 | 985.245 | 0.155411 | -384.916373 | -384.9089 | -384.907956 | -384.949451 | 27.2 | C1OC1C1CCOC1 | C1CC(C2CO2)CO1 | false | C1CCC(C2CC2)C1 | C1CC(C2CO2)CO1 | 114.144 | 28.666 | 0.4217 | 2 | 0 |
104,784 | 2.33116 | 1.43864 | 1.15831 | 1.3186 | 77.74 | -0.2432 | 0.0809 | 0.3242 | 1,178.3537 | 0.180378 | -424.176534 | -424.167136 | -424.166192 | -424.210451 | 35.306 | CCC1(CC2OC12)OC | CCC1(OC)CC2OC21 | false | CCC1(CC)CC2CC21 | C1CC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
100,003 | 2.50531 | 1.02673 | 0.97021 | 4.1364 | 86.63 | -0.2342 | 0.0339 | 0.2681 | 1,415.3652 | 0.21528 | -405.578251 | -405.567184 | -405.56624 | -405.614256 | 41.05 | CCC(C)(C)N(C)C=O | CCC(C)(C)N(C)C=O | true | CCC(C)C(C)(C)CC | 129.203 | 38.197 | 1.2632 | 1 | 0 | |
31,102 | 3.30705 | 1.11477 | 0.86712 | 2.254 | 77.04 | -0.1643 | 0.0548 | 0.219 | 1,313.4561 | 0.14921 | -435.286038 | -435.276547 | -435.275603 | -435.320312 | 35.199 | NC1=CC(CO)=C(N)N1 | Nc1cc(CO)c(N)[nH]1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 127.147 | 35.5403 | -0.3286 | 3 | 4 |
120,920 | 3.30044 | 1.00271 | 0.91392 | 0.645 | 71.64 | -0.2364 | 0.0555 | 0.2919 | 1,349.1576 | 0.157932 | -460.091377 | -460.082397 | -460.081453 | -460.125784 | 32.87 | COCC1OC2C(O)C12 | COCC1OC2C(O)C12 | true | CCCC1CC2C(C)C12 | C1OC2CC12 | 130.143 | 30.0338 | -0.6091 | 3 | 1 |
50,062 | 3.2496 | 0.96792 | 0.89452 | 4.1034 | 66.73 | -0.2696 | -0.1107 | 0.1589 | 1,271.6104 | 0.087231 | -452.731113 | -452.722533 | -452.721589 | -452.766117 | 29.08 | O=CC1NC1C(=O)C#N | N#CC(=O)C1NC1C=O | false | CCC(C)C1CC1CC | C1CN1 | 124.099 | 27.3957 | -1.38162 | 4 | 1 |
113,266 | 4.17025 | 0.75235 | 0.7062 | 1.969 | 80.43 | -0.2427 | -0.024 | 0.2187 | 1,659.6992 | 0.1789 | -424.223017 | -424.212466 | -424.211521 | -424.259448 | 37.692 | CCC1CC1(O)CC=O | CCC1CC1(O)CC=O | true | CCCC1(C)CC1CC | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
33,139 | 3.35318 | 1.07786 | 0.85237 | 1.2867 | 80.36 | -0.1728 | 0.0523 | 0.2251 | 1,365.0407 | 0.160252 | -419.22375 | -419.214434 | -419.21349 | -419.257873 | 34.528 | COCC1=CNC=C1N | COCc1c[nH]cc1N | false | CCCC1CCCC1C | c1cc[nH]c1 | 126.159 | 35.9181 | 0.7433 | 2 | 2 |
73,342 | 2.35581 | 2.08631 | 1.61116 | 3.7633 | 67.69 | -0.2384 | -0.0116 | 0.2268 | 894.3 | 0.124351 | -437.866124 | -437.858794 | -437.85785 | -437.897715 | 28.304 | CC12OCC3C1N3C2=O | CC12OCC3C1N3C2=O | true | CC1C2C3CCC1(C)C32 | O=C1C2OCC3C2N13 | 125.127 | 28.779 | -0.6317 | 2 | 0 |
28,594 | 5.31908 | 0.99658 | 0.88703 | 2.8712 | 71.21 | -0.2051 | 0.001 | 0.206 | 1,267.3269 | 0.113376 | -453.945403 | -453.937504 | -453.93656 | -453.978631 | 28.772 | NC1=CN=C(O1)C1CO1 | Nc1cnc(C2CO2)o1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CO2)n1 | 126.115 | 29.6084 | 0.3281 | 4 | 1 |
80,928 | 2.8059 | 1.42269 | 1.25272 | 2.3526 | 80.24 | -0.2326 | 0.0804 | 0.3129 | 1,116.4763 | 0.169352 | -403.054775 | -403.046029 | -403.045085 | -403.087551 | 34.045 | CC1C2OC1(C)C21CN1 | CC1C2OC1(C)C21CN1 | true | CC1C2CC1(C)C21CC1 | C1C2OC1C21CN1 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
59,110 | 2.01903 | 1.38893 | 0.98111 | 1.6435 | 88.31 | -0.2382 | 0.0722 | 0.3104 | 1,358.0253 | 0.226977 | -389.490341 | -389.479556 | -389.478612 | -389.525852 | 40.299 | CC(C)C1C(C)OC1C | CC(C)C1C(C)OC1C | true | CC(C)C1C(C)CC1C | C1COC1 | 128.215 | 38.337 | 2.0658 | 1 | 0 |
87,726 | 3.11797 | 1.10461 | 0.94379 | 0.1779 | 93.51 | -0.2156 | 0.0284 | 0.244 | 1,375.1194 | 0.205871 | -351.16577 | -351.156515 | -351.155571 | -351.199721 | 36.079 | CC1CC11CC(C)C=C1 | CC1C=CC2(C1)CC2C | false | CC1CCC2(C1)CC2C | C1=CC2(CC1)CC2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
18,563 | 3.68195 | 1.99491 | 1.62581 | 3.7309 | 67.56 | -0.2425 | 0.0361 | 0.2785 | 830.6742 | 0.145115 | -363.90712 | -363.900417 | -363.899473 | -363.938002 | 26.219 | O=C1NC2CCCC12 | O=C1NC2CCCC12 | true | CC1CC2CCCC12 | O=C1NC2CCCC12 | 111.144 | 29.2717 | 0.2849 | 1 | 1 |
110,238 | 2.11938 | 1.67641 | 1.11241 | 2.9145 | 74.94 | -0.2527 | 0.0203 | 0.2729 | 1,146.6015 | 0.145685 | -439.047195 | -439.038242 | -439.037297 | -439.080977 | 32.846 | COC1C2C(=N)OC12C | COC1C2C(=N)OC12C | true | CCC1C2C(C)CC12C | N=C1OC2CC12 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
30,096 | 3.70511 | 1.14227 | 1.05627 | 1.0564 | 79.31 | -0.2256 | 0.0085 | 0.2341 | 1,200.87 | 0.149001 | -401.976282 | -401.968324 | -401.96738 | -402.009334 | 30.068 | CC1CC1C1=NC=CO1 | CC1CC1c1ncco1 | false | CC1CC1C1CCCC1 | c1coc(C2CC2)n1 | 123.155 | 33.025 | 1.798 | 2 | 0 |
73,579 | 2.39792 | 2.02513 | 1.53003 | 1.4711 | 73.46 | -0.2524 | 0.0828 | 0.3352 | 949.4198 | 0.16013 | -422.999189 | -422.991691 | -422.990747 | -423.030765 | 30.082 | CC12OCOC1C1CC21 | CC12OCOC1C1CC12 | false | CC12CCCC1C1CC12 | C1OC2C3CC3C2O1 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
84,258 | 3.05252 | 1.46351 | 1.08823 | 3.0777 | 79.42 | -0.2236 | -0.0169 | 0.2066 | 1,123.6526 | 0.148041 | -401.927045 | -401.91898 | -401.918036 | -401.959753 | 30.722 | CC1C=C2CNC2C1=O | CC1C=C2CNC2C1=O | true | CC1CC2CCC2C1C | O=C1CC=C2CNC12 | 123.155 | 34.0447 | 0.1034 | 2 | 1 |
13,680 | 5.28518 | 0.85599 | 0.80465 | 2.8375 | 73.75 | -0.2333 | -0.0213 | 0.2119 | 1,432.7941 | 0.163236 | -365.040203 | -365.03106 | -365.030116 | -365.075166 | 31.909 | CC1CN1CCC=O | CC1CN1CCC=O | true | CCCCC1CC1C | C1CN1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
53,933 | 1.81575 | 1.62063 | 1.28438 | 4.2607 | 70.58 | -0.2493 | -0.0069 | 0.2425 | 1,066.317 | 0.095959 | -436.624881 | -436.614903 | -436.613958 | -436.65991 | 36.097 | NC(=O)C(O)(C#C)C#C | C#CC(O)(C#C)C(N)=O | false | CCC(C)(CC)C(C)C | 123.111 | 31.8102 | -1.5308 | 2 | 2 | |
15,311 | 4.46061 | 1.24803 | 1.03847 | 3.2355 | 70.01 | -0.2463 | 0.021 | 0.2673 | 1,088.415 | 0.117552 | -362.63832 | -362.630156 | -362.629212 | -362.671921 | 29.341 | O=CNC1CC1C#C | C#CC1CC1NC=O | false | CCCC1CC1CC | C1CC1 | 109.128 | 29.9277 | -0.2459 | 1 | 1 |
25,172 | 3.1214 | 1.53996 | 1.03121 | 5.1069 | 72.03 | -0.2629 | -0.098 | 0.165 | 1,035.6353 | 0.079424 | -431.707949 | -431.700924 | -431.699979 | -431.739794 | 25.582 | N=C1OC=NC=C1C#N | N#Cc1cncoc1=N | false | CCC1CCCCC1C | N=c1ccnco1 | 121.099 | 27.0727 | 0.02575 | 4 | 1 |
53,146 | 2.83159 | 1.09927 | 0.931 | 1.3963 | 85.08 | -0.2206 | 0.0535 | 0.2741 | 1,347.7031 | 0.157333 | -385.824607 | -385.815191 | -385.814246 | -385.860589 | 33.87 | CC#CC1C2OC(C)C12 | CC#CC1C2OC(C)C12 | true | CCCC1C2CC(C)C12 | C1OC2CC12 | 122.167 | 34.765 | 1.043 | 1 | 0 |
60,408 | 4.03958 | 0.6639 | 0.60104 | 1.5637 | 90.14 | -0.2406 | 0.0848 | 0.3254 | 1,960.6258 | 0.227838 | -389.485585 | -389.474931 | -389.473987 | -389.52242 | 38.649 | CC(C)CCC1CCO1 | CC(C)CCC1CCO1 | true | CC(C)CCC1CCC1 | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
29,389 | 5.60365 | 0.87927 | 0.78126 | 2.959 | 72.74 | -0.1983 | 0.022 | 0.2203 | 1,367.5148 | 0.113276 | -416.851825 | -416.843334 | -416.84239 | -416.885899 | 30.798 | OC1=CNC(CC#N)=C1 | N#CCc1cc(O)c[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 122.127 | 31.7745 | 0.78638 | 2 | 2 |
25,143 | 3.76199 | 1.22836 | 0.926 | 2.1413 | 78.02 | -0.2454 | -0.0684 | 0.177 | 1,155.7501 | 0.090699 | -415.643542 | -415.636312 | -415.635368 | -415.675373 | 27.334 | O=C1NC=NC(=C1)C#C | C#Cc1cc(=O)[nH]cn1 | false | CCC1CCCC(C)C1 | O=c1ccnc[nH]1 | 120.111 | 32.7927 | -0.2488 | 2 | 1 |
114,862 | 4.38135 | 0.98741 | 0.8744 | 1.6857 | 78.59 | -0.2354 | 0.0075 | 0.2429 | 1,329.7944 | 0.159789 | -422.982385 | -422.974145 | -422.973201 | -423.015426 | 31.358 | OCC1CC2OCC2=C1 | OCC1C=C2COC2C1 | false | CCC1CC2CCC2C1 | C1=C2COC2CC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
114,233 | 3.27769 | 0.92694 | 0.8721 | 2.8142 | 79.24 | -0.2538 | 0.073 | 0.3268 | 1,430.9066 | 0.180582 | -424.196707 | -424.187092 | -424.186148 | -424.231518 | 35.728 | CC1OC11CC(CO)C1 | CC1OC12CC(CO)C2 | false | CCC1CC2(C1)CC2C | C1CC2(C1)CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
7,234 | 4.65309 | 1.2679 | 1.01982 | 3.0689 | 58.88 | -0.2478 | -0.0616 | 0.1862 | 1,063.2346 | 0.094807 | -431.945582 | -431.937491 | -431.936547 | -431.978731 | 28.329 | NC(=N)C(=N)OC=O | N=C(N)C(=N)OC=O | false | CCCC(C)C(C)C | 115.092 | 26.7898 | -0.92736 | 4 | 3 | |
109,334 | 1.95913 | 1.86606 | 0.97316 | 2.2983 | 78.36 | -0.2137 | 0.0094 | 0.2231 | 1,200.7029 | 0.14876 | -435.277827 | -435.268628 | -435.267683 | -435.313435 | 31.535 | COC1=NCCN1C=N | COC1=NCCN1C=N | true | CCC1CCCC1CC | C1=NCCN1 | 127.147 | 34.8007 | -0.08853 | 3 | 1 |
89,306 | 2.58268 | 1.49917 | 1.17955 | 1.2633 | 85.69 | -0.2567 | 0.0794 | 0.3361 | 1,167.6783 | 0.205727 | -388.296896 | -388.287798 | -388.286854 | -388.329663 | 36.691 | CC12CC(C)(C1)C(O)C2 | CC12CC(O)C(C)(C1)C2 | false | CC1CC2(C)CC1(C)C2 | C1CC2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
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