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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
126,270 | 2.49687 | 1.32858 | 0.92325 | 3.8105 | 73.24 | -0.2319 | -0.0209 | 0.211 | 1,276.5733 | 0.133895 | -455.123599 | -455.11428 | -455.113335 | -455.158777 | 32.278 | CCC1=C(OC)ON=N1 | CCc1nnoc1OC | false | CCC1CCCC1CC | c1conn1 | 128.131 | 30.228 | 0.6406 | 4 | 0 |
86,936 | 2.72162 | 1.09535 | 0.99523 | 4.4077 | 77.34 | -0.2416 | 0.0377 | 0.2793 | 1,286.6623 | 0.170658 | -440.300239 | -440.290812 | -440.289868 | -440.334879 | 34.91 | CC1C(O)CC1NC=O | CC1C(O)CC1NC=O | true | CCCC1CC(C)C1C | C1CCC1 | 129.159 | 32.7755 | -0.4983 | 2 | 2 |
56,668 | 2.39903 | 1.28518 | 1.12613 | 1.6288 | 83.84 | -0.2502 | 0.0517 | 0.3019 | 1,222.8323 | 0.179965 | -387.048423 | -387.038508 | -387.037564 | -387.082723 | 37.878 | CC(C#C)C1(O)CCC1 | C#CC(C)C1(O)CCC1 | false | CCC(C)C1(C)CCC1 | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
127,923 | 5.08988 | 1.03731 | 0.87098 | 2.6713 | 85.02 | -0.2083 | -0.0715 | 0.1368 | 1,328.3615 | 0.13644 | -414.197167 | -414.188375 | -414.187431 | -414.23124 | 31.386 | CN=C1NN=C(C)C=N1 | CN=c1ncc(C)n[nH]1 | false | CCC1CCC(C)CC1 | N=c1nccn[nH]1 | 124.147 | 32.6067 | -0.35638 | 3 | 1 |
28,246 | 4.80325 | 1.28203 | 1.02697 | 0.9832 | 68.11 | -0.1772 | 0.0407 | 0.2179 | 1,102.6181 | 0.115151 | -453.957801 | -453.950378 | -453.949433 | -453.989919 | 27.71 | NC1=NC2=C(OCC2)O1 | Nc1nc2c(o1)OCC2 | false | CC1CC2CCCC2C1 | c1nc2c(o1)OCC2 | 126.115 | 30.1144 | 0.1917 | 4 | 1 |
109,811 | 3.27368 | 0.85433 | 0.7813 | 4.1824 | 86.79 | -0.278 | 0.0396 | 0.3176 | 1,554.6239 | 0.193221 | -367.224534 | -367.214123 | -367.213179 | -367.260762 | 37.407 | CCC1C(C)C1CC#N | CCC1C(C)C1CC#N | true | CCCC1C(C)C1CC | C1CC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
45,821 | 2.59077 | 1.77003 | 1.19929 | 2.9644 | 77.97 | -0.2145 | -0.0073 | 0.2073 | 1,037.3181 | 0.150954 | -401.989219 | -401.981855 | -401.980911 | -402.021176 | 29.094 | O=C1NC=CC2CCC12 | O=C1NC=CC2CCC12 | true | CC1CCCC2CCC12 | O=C1NC=CC2CCC12 | 123.155 | 33.4967 | 0.6561 | 1 | 1 |
100,635 | 2.51676 | 1.09139 | 0.94475 | 0.3327 | 80.38 | -0.2615 | 0.0358 | 0.2973 | 1,344.1041 | 0.177917 | -424.185555 | -424.174314 | -424.17337 | -424.221315 | 41.429 | CC(CO)C(C)(O)C#C | C#CC(C)(O)C(C)CO | false | CCC(C)C(C)(C)CC | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
15,604 | 3.51824 | 1.56046 | 1.28688 | 3.8055 | 68.07 | -0.2396 | -0.0136 | 0.2259 | 984.4185 | 0.153984 | -384.961524 | -384.953345 | -384.952401 | -384.995145 | 29.63 | OC1CCCC1C=O | O=CC1CCCC1O | false | CCC1CCCC1C | C1CCCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
94,466 | 2.90853 | 1.36955 | 1.17611 | 1.1948 | 70.97 | -0.2492 | 0.071 | 0.3202 | 1,113.6102 | 0.159197 | -460.142588 | -460.134211 | -460.133267 | -460.176191 | 30.968 | CC1OCC11COCO1 | CC1OCC12COCO2 | false | CC1CCC12CCCC2 | C1OCC2(COC2)O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
16,660 | 2.84353 | 2.24622 | 1.69845 | 2.5489 | 69.99 | -0.2239 | 0.0623 | 0.2863 | 854.3338 | 0.167031 | -365.043943 | -365.036451 | -365.035507 | -365.075132 | 29.725 | CC1C2CN2CC1O | CC1C(O)CN2CC12 | false | CC1CC2CC2C1C | C1CC2CN2C1 | 113.16 | 30.5318 | -0.3188 | 2 | 1 |
38,932 | 2.81646 | 1.96043 | 1.44131 | 1.5495 | 73.42 | -0.2367 | 0.0735 | 0.3101 | 936.6685 | 0.162497 | -422.990909 | -422.984172 | -422.983228 | -423.022061 | 27.593 | C1C2COCC3OC1C23 | C1OCC2OC3CC1C23 | false | C1CC2CC3CC(C1)C23 | C1OCC2OC3CC1C23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
63,790 | 3.54153 | 1.30291 | 1.22736 | 4.224 | 68.07 | -0.2595 | -0.0116 | 0.2478 | 1,067.8035 | 0.134332 | -458.968789 | -458.960592 | -458.959648 | -459.001369 | 30.992 | CC1(C)OC2C1OC2=O | CC1(C)OC2C(=O)OC21 | false | CC1CC2C1CC2(C)C | O=C1OC2COC12 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
18,451 | 6.81747 | 1.2052 | 1.10697 | 3.5999 | 64.02 | -0.2445 | 0.0016 | 0.2461 | 1,032.9593 | 0.117958 | -399.761074 | -399.753645 | -399.752701 | -399.792905 | 27.157 | OC1CC2C1N2C=O | O=CN1C2CC(O)C21 | false | CCC1C2CC(C)C12 | C1CC2NC12 | 113.116 | 26.1028 | -1.0398 | 2 | 1 |
9,309 | 6.2679 | 0.78785 | 0.71208 | 2.7088 | 76.1 | -0.2627 | -0.0546 | 0.2081 | 1,569.0655 | 0.150476 | -347.793789 | -347.784177 | -347.783232 | -347.829043 | 33.352 | CCCCC(=O)C#C | C#CC(=O)CCCC | false | CCCCC(C)CC | 110.156 | 33.365 | 1.3789 | 1 | 0 | |
48,053 | 3.24999 | 1.06086 | 0.90674 | 2.3899 | 68.47 | -0.2448 | -0.1119 | 0.1328 | 1,278.2737 | 0.109414 | -457.770783 | -457.761681 | -457.760737 | -457.806364 | 30.864 | O=CC(=O)C(=O)C1CC1 | O=CC(=O)C(=O)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 126.111 | 28.802 | -0.2665 | 3 | 0 |
560 | 9.92569 | 2.31264 | 2.09564 | 1.1864 | 46.85 | -0.2557 | -0.0341 | 0.2215 | 583.4738 | 0.095867 | -306.347185 | -306.341242 | -306.340298 | -306.377564 | 19.531 | O=CC1COC1 | O=CC1COC1 | true | CCC1CCC1 | C1COC1 | 86.09 | 20.373 | -0.1683 | 2 | 0 |
121,811 | 3.54834 | 0.78949 | 0.75207 | 5.268 | 77.05 | -0.2849 | 0.0196 | 0.3045 | 1,600.0432 | 0.167659 | -440.292835 | -440.282111 | -440.281167 | -440.329012 | 38.016 | CCOCC(C)(O)C#N | CCOCC(C)(O)C#N | true | CCCCC(C)(C)CC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
91,330 | 2.66877 | 1.49061 | 1.2208 | 1.5046 | 84.37 | -0.2327 | 0.0799 | 0.3126 | 1,153.977 | 0.206849 | -388.298938 | -388.290237 | -388.289292 | -388.331858 | 34.859 | CC1CC2CC(C)(C1)O2 | CC1CC2CC(C)(C1)O2 | true | CC1CC2CC(C)(C1)C2 | C1CC2CC(C1)O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
8,360 | 5.26683 | 1.09112 | 1.06751 | 2.0278 | 78.96 | -0.2235 | 0.0786 | 0.3021 | 1,220.673 | 0.189607 | -329.055105 | -329.046992 | -329.046047 | -329.088155 | 30.759 | CCCC12CN(C1)C2 | CCCC12CN(C1)C2 | true | CCCC12CC(C1)C2 | C1C2CN1C2 | 111.188 | 33.781 | 1.1021 | 1 | 0 |
89,016 | 4.15042 | 0.6889 | 0.63082 | 3.5467 | 85.33 | -0.237 | 0.0398 | 0.2768 | 1,843.1054 | 0.192763 | -404.377489 | -404.36672 | -404.365776 | -404.41577 | 37.807 | CC1CC1CNC(C)=O | CC(=O)NCC1CC1C | false | CC(C)CCC1CC1C | C1CC1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
24,935 | 4.69902 | 1.28248 | 1.02022 | 4.3043 | 71.59 | -0.2218 | -0.0223 | 0.1995 | 1,082.7985 | 0.115528 | -416.870627 | -416.863799 | -416.862854 | -416.902116 | 26.474 | O=C1CC2=C(C1)N=CN2 | O=C1Cc2nc[nH]c2C1 | false | CC1CC2CCCC2C1 | O=C1Cc2nc[nH]c2C1 | 122.127 | 31.0027 | 0.0774 | 2 | 1 |
24,655 | 4.50336 | 1.10937 | 0.95042 | 3.6709 | 82.26 | -0.2472 | -0.02 | 0.2273 | 1,220.0372 | 0.139754 | -380.901366 | -380.894196 | -380.893252 | -380.933506 | 27.579 | C1NC1C1=CC=NC=C1 | c1cc(C2CN2)ccn1 | false | C1CCC(C2CC2)CC1 | c1cc(C2CN2)ccn1 | 120.155 | 34.9807 | 0.7259 | 2 | 1 |
90,448 | 2.9464 | 1.44205 | 1.23445 | 1.8151 | 77.31 | -0.2242 | 0.0201 | 0.2443 | 1,085.4345 | 0.160575 | -419.178685 | -419.170388 | -419.169444 | -419.211488 | 31.612 | CN1CC2C(O)CN=C12 | CN1CC2C1=NCC2O | false | CC1CC2C(C)CCC12 | C1CC2CNC2=N1 | 126.159 | 34.4288 | -0.679 | 3 | 1 |
72,443 | 2.36954 | 2.15138 | 1.51884 | 1.2568 | 72.67 | -0.2451 | 0.0827 | 0.3279 | 932.329 | 0.161206 | -423.012356 | -423.005333 | -423.004388 | -423.043251 | 29.334 | CC12COC(C1)C1OC21 | CC12COC(C1)C1OC12 | false | CC12CCC(C1)C1CC12 | C1OC2CC1C1OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
89,514 | 2.2957 | 1.73282 | 1.29558 | 2.5544 | 77.43 | -0.2367 | 0.0683 | 0.305 | 1,074.4282 | 0.183042 | -424.22124 | -424.212674 | -424.21173 | -424.254143 | 33.673 | CC12CC(O)C1OCC2 | CC12CCOC1C(O)C2 | false | CC1CC2(C)CCCC12 | C1CC2CCC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
83,650 | 2.3885 | 1.72112 | 1.26205 | 2.3131 | 77.95 | -0.2144 | 0.0728 | 0.2872 | 1,069.6097 | 0.170868 | -403.079056 | -403.070803 | -403.069858 | -403.112087 | 31.888 | CC1N2CCC2C11CO1 | CC1N2CCC2C12CO2 | false | CC1C2CCC2C12CC2 | C1CN2CC3(CO3)C12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
52,577 | 2.28205 | 1.04326 | 0.7711 | 1.9204 | 83.91 | -0.2419 | -0.0209 | 0.221 | 1,509.5913 | 0.130368 | -384.645599 | -384.634578 | -384.633634 | -384.684366 | 36.914 | CC#CC(C#C)C(C)=O | C#CC(C#CC)C(C)=O | false | CCCC(CC)C(C)C | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
5,952 | 4.46361 | 1.08337 | 1.0764 | 4.3643 | 64.53 | -0.2423 | -0.0169 | 0.2254 | 1,147.4062 | 0.149943 | -422.082684 | -422.072992 | -422.072048 | -422.117255 | 34.43 | CC(O)(CO)CC=O | CC(O)(CO)CC=O | true | CCCC(C)(C)CC | 118.132 | 28.3906 | -0.6813 | 3 | 2 | |
93,716 | 3.16971 | 1.05856 | 1.01564 | 1.1141 | 84.75 | -0.2583 | 0.0409 | 0.2992 | 1,305.7417 | 0.181323 | -387.075313 | -387.065783 | -387.064839 | -387.109671 | 36.89 | CC1CCC(O)(C1)C#C | C#CC1(O)CCC(C)C1 | false | CCC1(C)CCC(C)C1 | C1CCCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
42,898 | 2.81069 | 1.62425 | 1.27904 | 3.4888 | 69.27 | -0.2273 | -0.028 | 0.1993 | 1,001.0849 | 0.124067 | -437.822976 | -437.815346 | -437.814402 | -437.855655 | 28.419 | O=C1C2NC2C11CCO1 | O=C1C2NC2C12CCO2 | false | CC1C2CC2C12CCC2 | O=C1C2NC2C12CCO2 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
74,076 | 2.71337 | 1.57108 | 1.14659 | 3.3257 | 79.95 | -0.2353 | -0.0443 | 0.191 | 1,104.7272 | 0.146955 | -401.971824 | -401.963281 | -401.962336 | -402.004713 | 32.145 | CC1=CC(=O)C2(C)CN12 | CC1=CC(=O)C2(C)CN12 | true | CC1CC(C)C2(C)CC12 | O=C1C=CN2CC12 | 123.155 | 33.875 | 0.5472 | 2 | 0 |
111,867 | 2.37999 | 1.50287 | 1.17051 | 3.3528 | 70.35 | -0.2392 | 0.0637 | 0.3029 | 1,108.5945 | 0.159292 | -460.131853 | -460.123161 | -460.122217 | -460.165529 | 32.916 | OCC1C2OCCC12O | OCC1C2OCCC12O | true | CCC1C2CCCC12C | C1CC2CC2O1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
67,955 | 2.25345 | 1.75987 | 1.28377 | 3.564 | 74.53 | -0.2274 | -0.0324 | 0.1949 | 1,051.9443 | 0.159091 | -423.040507 | -423.032347 | -423.031403 | -423.073401 | 31.55 | CC12CC(=O)C1OCC2 | CC12CCOC1C(=O)C2 | false | CC1CC2(C)CCCC12 | O=C1CC2CCOC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
55,564 | 3.40825 | 0.87949 | 0.7824 | 6.1811 | 71.51 | -0.2731 | -0.0584 | 0.2147 | 1,449.2655 | 0.120609 | -437.936478 | -437.926637 | -437.925693 | -437.9737 | 33.251 | CC(=O)CC(=O)CC#N | CC(=O)CC(=O)CC#N | true | CCCC(C)CC(C)C | 125.127 | 30.535 | 0.44828 | 3 | 0 | |
98,065 | 3.09877 | 1.08233 | 0.9627 | 3.2595 | 65.22 | -0.2545 | -0.0697 | 0.1849 | 1,257.7789 | 0.110203 | -491.120615 | -491.110658 | -491.109714 | -491.156634 | 33.478 | COC(=O)C(=O)C(N)=N | COC(=O)C(=O)C(=N)N | false | CCC(C)C(C)C(C)C | 130.103 | 28.9371 | -1.33553 | 4 | 2 | |
48,596 | 2.55282 | 1.53694 | 1.24783 | 2.1191 | 74.07 | -0.2488 | -0.0349 | 0.2139 | 1,045.908 | 0.135079 | -421.75364 | -421.745895 | -421.74495 | -421.786303 | 29.394 | O=CC12CC(C1)C21CO1 | O=CC12CC(C1)C21CO1 | true | CCC12CC(C1)C21CC1 | C1C2CC1C21CO1 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
4,653 | 6.61201 | 1.34839 | 1.12244 | 4.0859 | 70.6 | -0.1969 | 0.0108 | 0.2077 | 989.2742 | 0.0968 | -357.651701 | -357.644464 | -357.643519 | -357.682795 | 27.472 | NC1=NC(=CN1)C#C | C#Cc1c[nH]c(N)n1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 107.116 | 30.9351 | -0.0268 | 2 | 2 |
82,011 | 2.6053 | 1.45329 | 1.34509 | 3.4797 | 65.01 | -0.2531 | 0.0084 | 0.2615 | 997.21 | 0.111994 | -453.89955 | -453.891282 | -453.890338 | -453.932252 | 30.975 | NC1(C#N)C2OC2C1O | N#CC1(N)C(O)C2OC21 | false | CCC1(C)C(C)C2CC21 | C1CC2OC12 | 126.115 | 27.1992 | -1.65062 | 4 | 2 |
96,625 | 3.81698 | 0.88282 | 0.72393 | 2.6825 | 79.21 | -0.245 | -0.0561 | 0.1889 | 1,522.9659 | 0.132335 | -417.996006 | -417.985702 | -417.984758 | -418.032166 | 36.34 | CN=C(N)C(=O)CC#C | C#CCC(=O)C(N)=NC | false | CCCC(C)C(C)CC | 124.143 | 36.0034 | -0.4342 | 2 | 1 | |
43,121 | 3.76728 | 1.54339 | 1.47332 | 3.2947 | 71.08 | -0.2239 | -0.0154 | 0.2085 | 929.1193 | 0.138785 | -421.825773 | -421.819369 | -421.818425 | -421.856424 | 26.352 | O=C1C2OC3CCC2C13 | O=C1C2OC3CCC2C13 | true | CC1C2CC3CCC2C31 | O=C1C2OC3CCC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
68,278 | 2.32015 | 1.51143 | 1.42525 | 2.8893 | 75.94 | -0.241 | -0.0211 | 0.2199 | 1,047.7608 | 0.157291 | -422.981521 | -422.972613 | -422.971669 | -423.014926 | 33.769 | CC1(C=O)C2CC1(O)C2 | CC1(C=O)C2CC1(O)C2 | true | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
81,381 | 2.39477 | 1.57837 | 1.24725 | 0.7432 | 77.38 | -0.2307 | 0.0734 | 0.304 | 1,104.2725 | 0.183903 | -424.208181 | -424.199924 | -424.19898 | -424.240394 | 33.152 | CC1COC2CC1C2O | CC1COC2CC1C2O | true | CC1CCC2CC1C2C | C1CC2CC(C2)O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
123,184 | 5.01537 | 0.56908 | 0.54797 | 2.5509 | 80.4 | -0.2392 | 0.0775 | 0.3167 | 2,059.9368 | 0.193176 | -441.430602 | -441.420386 | -441.419442 | -441.467595 | 36.212 | OCCOCCN1CC1 | OCCOCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 131.175 | 34.3448 | -0.6891 | 3 | 1 |
132,847 | 3.09315 | 1.39878 | 0.9632 | 4.4182 | 71.23 | -0.1926 | -0.02 | 0.1726 | 1,104.4154 | 0.101613 | -474.159723 | -474.151865 | -474.150921 | -474.192385 | 29.732 | FC1=CNC(=N)C(=N)N1 | N=c1[nH]cc(F)[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1[nH]cc[nH]c1=N | 128.11 | 26.8108 | -0.55916 | 2 | 4 |
61,128 | 5.71607 | 0.59669 | 0.55265 | 4.8437 | 90.89 | -0.2782 | -0.0419 | 0.2362 | 1,881.5861 | 0.12197 | -363.573084 | -363.563325 | -363.56238 | -363.608406 | 34.406 | CC(CC#C)C#CC#N | C#CCC(C)C#CC#N | false | CCCCC(C)CCC | 117.151 | 36.003 | 1.17278 | 1 | 0 | |
15,463 | 2.90738 | 2.05371 | 1.48311 | 3.0456 | 67.58 | -0.2588 | 0.0152 | 0.274 | 870.1087 | 0.119582 | -362.646951 | -362.639658 | -362.638714 | -362.678654 | 27.23 | N=C1OCCC1C#C | C#CC1CCOC1=N | false | CCC1CCCC1C | N=C1CCCO1 | 109.128 | 30.6187 | 0.63337 | 2 | 1 |
7,459 | 2.86708 | 1.33434 | 1.1527 | 2.75 | 74.15 | -0.254 | 0.067 | 0.321 | 1,177.4152 | 0.197382 | -387.345366 | -387.334973 | -387.334029 | -387.380038 | 38.524 | CC(O)C(C)C(C)O | CC(O)C(C)C(C)O | true | CC(C)C(C)C(C)C | 118.176 | 32.5256 | 0.3841 | 2 | 2 | |
74,293 | 2.66312 | 1.16316 | 1.10302 | 4.7757 | 82.87 | -0.2462 | -0.0024 | 0.2438 | 1,233.8092 | 0.159659 | -382.099293 | -382.09009 | -382.089146 | -382.13315 | 34.446 | CC1=CC(N)(CC1)C#N | CC1=CC(N)(C#N)CC1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 122.171 | 35.5224 | 0.94758 | 2 | 1 |
48,261 | 3.23969 | 0.90661 | 0.75509 | 5.666 | 70.55 | -0.2823 | -0.0578 | 0.2245 | 1,416.6923 | 0.11041 | -416.837463 | -416.827932 | -416.826988 | -416.873658 | 31.729 | O=CC(CC#N)CC#N | N#CCC(C=O)CC#N | false | CCCC(CC)CCC | 122.127 | 30.014 | 0.62886 | 3 | 0 | |
21,176 | 7.22608 | 1.27921 | 1.09778 | 3.0386 | 61.88 | -0.2063 | 0.0284 | 0.2347 | 1,026.3214 | 0.107696 | -415.852228 | -415.844682 | -415.843738 | -415.884153 | 27.404 | CNC1=CC(O)=NO1 | CNc1cc(O)no1 | false | CCC1CCC(C)C1 | c1cnoc1 | 114.104 | 27.7145 | 0.4219 | 4 | 2 |
112,892 | 2.3147 | 1.48495 | 1.15909 | 3.3579 | 71.96 | -0.247 | 0.0028 | 0.2498 | 1,148.2103 | 0.158745 | -460.203851 | -460.194799 | -460.193854 | -460.237843 | 32.959 | COC1CC(C)OC1=O | COC1CC(C)OC1=O | true | CCC1CC(C)CC1C | O=C1CCCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
72,288 | 3.00848 | 1.61649 | 1.32975 | 1.1193 | 73.79 | -0.2199 | 0.0788 | 0.2987 | 1,004.7149 | 0.16131 | -422.990846 | -422.983434 | -422.98249 | -423.0223 | 30.22 | OC12CC3CCOC1C23 | OC12CC3CCOC1C32 | false | CC12CC3CCCC1C32 | C1CC2CC3C(O1)C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
81,953 | 2.39947 | 1.80523 | 1.21205 | 1.6525 | 66.99 | -0.2631 | -0.0446 | 0.2185 | 1,016.3462 | 0.135727 | -458.969224 | -458.961102 | -458.960158 | -459.001801 | 31.193 | OC1C2CC2C(O)C1=O | O=C1C(O)C2CC2C1O | false | CC1C(C)C2CC2C1C | O=C1CC2CC2C1 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
116,066 | 2.50445 | 1.13509 | 0.83745 | 3.0422 | 86.14 | -0.2325 | -0.0084 | 0.2241 | 1,445.1352 | 0.206818 | -388.341946 | -388.332646 | -388.331702 | -388.37624 | 35.475 | CCC1CCCC(=O)C1 | CCC1CCCC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CCCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
25,045 | 5.79334 | 1.05652 | 0.89356 | 4.2079 | 80.94 | -0.2341 | -0.0778 | 0.1562 | 1,200.713 | 0.089174 | -415.597484 | -415.589996 | -415.589051 | -415.629876 | 27.997 | N=C1OC=C(C=N1)C#C | C#Cc1cnc(=N)oc1 | false | CCC1CCC(C)CC1 | N=c1nccco1 | 120.111 | 30.2927 | 0.13537 | 3 | 1 |
82,503 | 2.71025 | 1.77893 | 1.45084 | 2.4019 | 70.5 | -0.2279 | 0.0578 | 0.2857 | 946.7799 | 0.149192 | -439.024333 | -439.017088 | -439.016144 | -439.055492 | 29.987 | OC1C2CC3(O)CN2C13 | OC1C2CC3(O)CN2C13 | true | CC1C2CC3(C)CC2C13 | C1C2CN3C1CC23 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
95,522 | 2.50355 | 1.55234 | 1.25239 | 1.3709 | 84.84 | -0.2293 | 0.0216 | 0.2509 | 1,106.7719 | 0.183994 | -387.096102 | -387.087678 | -387.086734 | -387.128743 | 33.666 | OC1CCC=CC11CC1 | OC1CCC=CC12CC2 | false | CC1CCCCC12CC2 | C1=CC2(CCC1)CC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
32,632 | 3.03899 | 1.29447 | 0.98318 | 1.8625 | 74.86 | -0.1898 | 0.0467 | 0.2366 | 1,219.4928 | 0.148948 | -435.301028 | -435.291897 | -435.290953 | -435.335127 | 33.527 | CCN1C=NC(N)=C1O | CCn1cnc(N)c1O | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 127.147 | 33.9782 | 0.1908 | 4 | 2 |
108,870 | 2.80879 | 1.0716 | 0.84255 | 1.2316 | 89.43 | -0.2337 | 0.0239 | 0.2576 | 1,474.9411 | 0.206008 | -388.308495 | -388.29886 | -388.297915 | -388.343099 | 36.276 | CCC1=CC(C)COC1 | CCC1=CC(C)COC1 | true | CCC1CCCC(C)C1 | C1=CCOCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
26,539 | 2.42747 | 1.83102 | 1.05057 | 4.3751 | 83.2 | -0.175 | -0.0432 | 0.1318 | 1,088.0668 | 0.124179 | -437.928447 | -437.920071 | -437.919127 | -437.961375 | 31.341 | CC1=C([O-])C(=[NH2+])C=CO1 | Cc1occc(=[NH2+])c1[O-] | false | CC1CCCC(C)C1C | [NH2+]=c1ccocc1 | 125.127 | 27.9514 | -1.67858 | 2 | 1 |
47,819 | 2.39482 | 1.70247 | 1.25055 | 3.3195 | 75.44 | -0.2322 | 0.0217 | 0.2539 | 1,053.7106 | 0.16333 | -419.220415 | -419.212614 | -419.21167 | -419.25266 | 30.596 | O=C1NCCCC2NC12 | O=C1NCCCC2NC12 | true | CC1CCCCC2CC12 | O=C1NCCCC2NC12 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
126,538 | 3.06763 | 0.98456 | 0.79523 | 3.2714 | 81.21 | -0.2484 | -0.0005 | 0.248 | 1,481.6843 | 0.170265 | -403.162842 | -403.153363 | -403.152419 | -403.198089 | 34.008 | CCCC1=CON=C1C | CCCc1conc1C | false | CCCC1CCCC1C | c1cnoc1 | 125.171 | 35.235 | 1.93552 | 2 | 0 |
39,447 | 2.35626 | 2.00754 | 1.34041 | 1.8099 | 78.41 | -0.2298 | 0.0753 | 0.3051 | 1,008.1686 | 0.173472 | -403.111737 | -403.10443 | -403.103486 | -403.143245 | 29.752 | C1N2CCCC3OCC123 | C1CC2OCC23CN3C1 | false | C1CC2CCC23CC3C1 | C1CC2OCC23CN3C1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
62,294 | 3.45507 | 1.58549 | 1.36282 | 4.3915 | 64.13 | -0.2656 | 0.011 | 0.2766 | 915.59 | 0.100824 | -436.619509 | -436.612641 | -436.611697 | -436.65067 | 27.125 | OC1(C#N)C2C3OC1C23 | N#CC1(O)C2OC3C2C31 | false | CCC1(C)C2CC3C2C31 | C1C2OC3C1C23 | 123.111 | 26.2038 | -0.73192 | 3 | 1 |
90,703 | 3.06399 | 1.40822 | 1.18076 | 1.06 | 79.75 | -0.2133 | 0.0205 | 0.2338 | 1,114.7438 | 0.171849 | -403.125567 | -403.117289 | -403.116345 | -403.15816 | 32.458 | CC1C=CC2C(O)CN12 | CC1C=CC2C(O)CN12 | true | CC1CC2C(C)CCC12 | C1=CC2CCN2C1 | 125.171 | 35.1028 | -0.0102 | 2 | 1 |
104,155 | 2.4981 | 1.19464 | 1.06662 | 1.1963 | 89.06 | -0.2356 | 0.0209 | 0.2564 | 1,319.4466 | 0.203928 | -388.307341 | -388.297159 | -388.296215 | -388.342237 | 38.064 | COC1(C)CCC(C)=C1 | COC1(C)C=C(C)CC1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
30,962 | 2.34684 | 1.48865 | 0.93888 | 4.4634 | 70.95 | -0.1904 | 0.0437 | 0.2341 | 1,214.9638 | 0.124868 | -471.209884 | -471.201149 | -471.200205 | -471.24346 | 32.016 | CNC1=C(N)OC(=N)O1 | CNc1oc(=N)oc1N | false | CCC1CC(C)CC1C | N=c1occo1 | 129.119 | 30.7878 | -0.02403 | 5 | 3 |
13,522 | 3.31159 | 1.58175 | 1.31205 | 3.5624 | 68.99 | -0.2238 | 0.0333 | 0.2571 | 994.7132 | 0.154172 | -381.134961 | -381.126504 | -381.12556 | -381.168063 | 30.906 | CN1CCC1C(N)=O | CN1CCC1C(N)=O | true | CC(C)C1CCC1C | C1CNC1 | 114.148 | 30.2294 | -0.8242 | 2 | 1 |
81,530 | 3.97756 | 1.16706 | 1.01624 | 2.4268 | 77.76 | -0.2588 | -0.0401 | 0.2188 | 1,201.4015 | 0.158589 | -422.98202 | -422.973706 | -422.972762 | -423.014632 | 32.658 | CC1C2CC1C2(O)C=O | CC1C2CC1C2(O)C=O | true | CCC1(C)C2CC1C2C | C1C2CC1C2 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
117,236 | 4.09253 | 0.8119 | 0.77716 | 1.4005 | 78.9 | -0.2311 | 0.0014 | 0.2326 | 1,580.4154 | 0.169094 | -440.29104 | -440.281074 | -440.28013 | -440.326907 | 35.245 | CCOC(=O)C1CN1C | CCOC(=O)C1CN1C | true | CCCC(C)C1CC1C | C1CN1 | 129.159 | 33.051 | -0.1365 | 3 | 0 |
86,663 | 1.98208 | 1.69596 | 1.12771 | 3.2797 | 78.95 | -0.2295 | -0.0291 | 0.2004 | 1,160.3113 | 0.1568 | -423.046833 | -423.037494 | -423.036549 | -423.081171 | 33.779 | CC1OC(C=O)C(C)=C1 | CC1=CC(C)OC1C=O | false | CCC1CC(C)CC1C | C1=CCOC1 | 126.155 | 34.156 | 0.9189 | 2 | 0 |
132,096 | 3.01274 | 1.42559 | 0.97353 | 1.2147 | 76.34 | -0.2056 | -0.052 | 0.1536 | 1,137.5792 | 0.112995 | -458.128493 | -458.120589 | -458.119645 | -458.1611 | 29.537 | CC1=C(F)NC(=N)C=N1 | Cc1ncc(=N)[nH]c1F | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 127.122 | 29.1374 | 0.33669 | 2 | 2 |
58,302 | 2.72288 | 0.8829 | 0.78963 | 1.6856 | 82.34 | -0.2592 | 0.0689 | 0.3281 | 1,569.3169 | 0.203151 | -425.406791 | -425.395986 | -425.395042 | -425.443595 | 39.139 | CC(O)C(C)CC1CO1 | CC(O)C(C)CC1CO1 | true | CC(C)C(C)CC1CC1 | C1CO1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
116,477 | 3.04683 | 1.05971 | 0.84432 | 1.326 | 88.01 | -0.2402 | 0.0109 | 0.251 | 1,444.2109 | 0.206809 | -388.294265 | -388.285012 | -388.284068 | -388.328768 | 35.307 | CCC1CCOCC=C1 | CCC1C=CCOCC1 | false | CCC1CCCCCC1 | C1=CCOCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
122,906 | 3.46228 | 0.6482 | 0.56863 | 3.8657 | 77.02 | -0.2732 | 0.0097 | 0.2829 | 1,957.7943 | 0.168189 | -440.284735 | -440.273829 | -440.272885 | -440.322329 | 37.153 | CCCOCC(O)C#N | CCCOCC(O)C#N | true | CCCCCC(C)CC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
90,037 | 2.68831 | 1.51981 | 1.17482 | 2.7833 | 71.2 | -0.2438 | 0.0462 | 0.29 | 1,081.3369 | 0.158676 | -460.124281 | -460.115858 | -460.114914 | -460.157057 | 32.957 | OC1CC2(C1)OCC2O | OC1CC2(C1)OCC2O | true | CC1CC2(CCC2C)C1 | C1CC2(C1)CCO2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
12,251 | 3.21714 | 1.58085 | 1.23009 | 3.2657 | 69.18 | -0.2381 | -0.017 | 0.2211 | 1,031.4407 | 0.151406 | -384.940458 | -384.931679 | -384.930735 | -384.974086 | 31.288 | COC1CC(=O)C1C | COC1CC(=O)C1C | true | CCC1CC(C)C1C | O=C1CCC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
114,866 | 3.94024 | 0.97375 | 0.87056 | 1.8439 | 85.05 | -0.2408 | 0.0779 | 0.3187 | 1,429.6416 | 0.207417 | -388.29263 | -388.283859 | -388.282915 | -388.326557 | 33.676 | CCC1CC2COC2C1 | CCC1CC2COC2C1 | true | CCC1CC2CCC2C1 | C1CC2COC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
85,629 | 3.24835 | 1.0461 | 0.86644 | 0.8211 | 95.1 | -0.2235 | -0.0148 | 0.2087 | 1,398.9726 | 0.181608 | -349.950003 | -349.940571 | -349.939627 | -349.983817 | 36.337 | CC1CC(=CC1C)C#C | C#CC1=CC(C)C(C)C1 | false | CCC1CC(C)C(C)C1 | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
69,285 | 3.96772 | 1.1179 | 0.98299 | 1.5595 | 87.55 | -0.2235 | -0.0281 | 0.1954 | 1,236.993 | 0.147289 | -364.775956 | -364.767617 | -364.766673 | -364.808489 | 32.66 | CC12CC=C(C#C)C1N2 | C#CC1=CCC2(C)NC12 | false | CCC1CCC2(C)CC12 | C1=CC2NC2C1 | 119.167 | 36.8617 | 0.6802 | 1 | 1 |
38,115 | 3.06112 | 1.89246 | 1.35413 | 2.0611 | 77.55 | -0.2282 | -0.0051 | 0.2231 | 940.3476 | 0.138188 | -384.686525 | -384.68002 | -384.679075 | -384.717131 | 27.13 | C1C=CC23OC2C=CC13 | C1=CC23OC2C=CC3C1 | false | C1CC2CCC3CC23C1 | C1=CC23OC2C=CC3C1 | 120.151 | 33.991 | 1.2699 | 1 | 0 |
49,469 | 2.14624 | 1.56998 | 1.06997 | 3.5043 | 79.04 | -0.2367 | -0.0183 | 0.2185 | 1,136.7101 | 0.134724 | -384.62996 | -384.621658 | -384.620714 | -384.663138 | 31.378 | O=CC1C2CC(C#C)C12 | C#CC1CC2C(C=O)C12 | false | CCC1CC2C(CC)C12 | C1CC2CC12 | 120.151 | 33.474 | 0.7006 | 1 | 0 |
102,681 | 2.04912 | 0.98887 | 0.75404 | 4.0504 | 76.58 | -0.2696 | 0.002 | 0.2716 | 1,548.8157 | 0.168554 | -440.283019 | -440.272439 | -440.271495 | -440.320036 | 36.768 | CCC(CO)OCC#N | CCC(CO)OCC#N | true | CCCCC(CC)CC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
109,689 | 2.38979 | 1.22034 | 1.1083 | 2.2433 | 75.33 | -0.2311 | 0.0569 | 0.288 | 1,246.521 | 0.180326 | -461.326199 | -461.315971 | -461.315026 | -461.360857 | 37.966 | COC1(C)C(O)C1CO | COC1(C)C(O)C1CO | true | CCC1C(C)C1(C)CC | C1CC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
67,451 | 2.15666 | 1.86556 | 1.79946 | 1.6649 | 80.96 | -0.2354 | 0.0805 | 0.3159 | 971.385 | 0.184369 | -387.079213 | -387.071555 | -387.070611 | -387.111001 | 31.005 | CC12C3CC1COC2C3 | CC12C3COC1CC2C3 | false | CC12C3CCC1CC2C3 | C1OC2CC3CC1C32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
41,878 | 2.78812 | 1.45983 | 1.06363 | 0.2753 | 90.24 | -0.233 | 0.0289 | 0.2618 | 1,204.6206 | 0.209113 | -351.161327 | -351.153257 | -351.152313 | -351.193934 | 32.721 | C1CC2CC=CCCC12 | C1=CCC2CCC2CC1 | false | C1CCC2CCC2CC1 | C1=CCC2CCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
117,095 | 2.25183 | 0.96672 | 0.75626 | 2.0279 | 84.99 | -0.2407 | -0.0159 | 0.2248 | 1,597.5915 | 0.1783 | -387.086049 | -387.074972 | -387.074028 | -387.124054 | 39.09 | CCCC(=O)C(C)C#C | C#CC(C)C(=O)CCC | false | CCCC(C)C(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
56,175 | 3.05849 | 0.98919 | 0.87691 | 3.4534 | 79.4 | -0.2407 | 0.0579 | 0.2986 | 1,412.7043 | 0.182466 | -420.441955 | -420.43195 | -420.431006 | -420.477267 | 37.453 | CC1(CNC(N)=O)CC1 | CC1(CNC(N)=O)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 128.175 | 34.9271 | 0.4548 | 1 | 2 |
37,458 | 2.82065 | 2.15663 | 1.82893 | 1.2713 | 72.62 | -0.2223 | 0.0786 | 0.3009 | 833.95 | 0.151679 | -401.898689 | -401.892726 | -401.891782 | -401.928614 | 25.993 | C1C2C3C4OCC(C34)N12 | C1OC2C3C2C2CN2C13 | false | C1CC2C3C1C1CC1C23 | C1OC2C3C2C2CN2C13 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
60,447 | 3.76475 | 0.58407 | 0.52741 | 0.9602 | 94.42 | -0.245 | 0.0833 | 0.3283 | 2,246.69 | 0.248692 | -390.704454 | -390.692245 | -390.691301 | -390.74305 | 43.769 | CC(C)CCOC(C)C | CC(C)CCOC(C)C | true | CC(C)CCCC(C)C | 130.231 | 40.543 | 2.4575 | 1 | 0 | |
58,118 | 2.92076 | 1.01101 | 0.91331 | 4.8902 | 82.43 | -0.2814 | 0.0284 | 0.3098 | 1,388.3715 | 0.191054 | -404.375075 | -404.364149 | -404.363205 | -404.410543 | 40.492 | CC(C)C(C)(O)CC#N | CC(C)C(C)(O)CC#N | true | CCCC(C)(C)C(C)C | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
8,799 | 5.0603 | 1.09117 | 0.91261 | 1.3443 | 62.26 | -0.2399 | -0.0822 | 0.1577 | 1,238.1701 | 0.126384 | -420.898998 | -420.889445 | -420.888501 | -420.934429 | 32.003 | CCC(=O)C(=O)CO | CCC(=O)C(=O)CO | true | CCC(C)C(C)CC | 116.116 | 27.3908 | -0.4731 | 3 | 1 | |
116,798 | 3.65364 | 0.66926 | 0.66038 | 2.1665 | 76.26 | -0.2426 | 0.0139 | 0.2566 | 1,785.891 | 0.157247 | -456.372342 | -456.361975 | -456.361031 | -456.409577 | 36.223 | CCN=COCC(N)=O | CCN=COCC(N)=O | true | CCCCCCC(C)C | 130.147 | 34.1794 | -0.4635 | 3 | 1 | |
45,737 | 2.92103 | 1.67932 | 1.26884 | 3.3184 | 70.44 | -0.2239 | -0.0292 | 0.1947 | 988.9477 | 0.125216 | -437.902785 | -437.895103 | -437.894159 | -437.935334 | 28.822 | O=C1NC=CC11CCO1 | O=C1NC=CC12CCO2 | false | CC1CCCC12CCC2 | O=C1NC=CC12CCO2 | 125.127 | 30.5827 | -0.211 | 2 | 1 |
124,796 | 4.15325 | 0.99688 | 0.84103 | 4.3107 | 70.68 | -0.228 | 0.031 | 0.2589 | 1,333.555 | 0.135822 | -455.164292 | -455.155186 | -455.154241 | -455.198512 | 33.419 | CC(O)C1=NNC(O)=C1 | CC(O)c1cc(O)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 128.131 | 30.8863 | 0.1686 | 3 | 3 |
77,331 | 2.48879 | 1.52551 | 1.17602 | 3.6882 | 70.8 | -0.2446 | 0.0058 | 0.2504 | 1,068.4197 | 0.12547 | -434.093792 | -434.085316 | -434.084372 | -434.127341 | 30.175 | CN1C(COC1=N)C#N | CN1C(=N)OCC1C#N | false | CCC1CCC(C)C1C | N=C1NCCO1 | 125.131 | 30.8427 | -0.22465 | 3 | 1 |
9,307 | 3.93469 | 0.94849 | 0.80255 | 0.6874 | 78.97 | -0.2416 | 0.0349 | 0.2765 | 1,490.2865 | 0.186253 | -366.276991 | -366.266595 | -366.265651 | -366.313666 | 35.608 | CCCN=C(C)OC | CCCN=C(C)OC | true | CCCCC(C)CC | 115.176 | 35.276 | 1.4612 | 2 | 0 | |
5,147 | 5.79779 | 1.25508 | 1.1199 | 0.4713 | 67.94 | -0.2261 | 0.0165 | 0.2425 | 1,025.7413 | 0.107129 | -345.39392 | -345.386751 | -345.385806 | -345.426103 | 26.464 | C#CCC1=COC=C1 | C#CCc1ccoc1 | false | CCCC1CCCC1 | c1ccoc1 | 106.124 | 31.245 | 1.4553 | 1 | 0 |
47,458 | 3.292 | 1.1399 | 0.90707 | 1.7209 | 71.77 | -0.2627 | 0.0087 | 0.2714 | 1,244.3592 | 0.123615 | -437.860558 | -437.852037 | -437.851093 | -437.894558 | 30.697 | N=C1OCOC1CC#C | C#CCC1OCOC1=N | false | CCCC1CCCC1C | N=C1COCO1 | 125.127 | 32.0017 | 0.35987 | 3 | 1 |
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