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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
44,727 | 2.43608 | 1.67516 | 1.17368 | 1.9488 | 74.31 | -0.2386 | -0.036 | 0.2026 | 1,046.0189 | 0.123154 | -400.677392 | -400.669481 | -400.668537 | -400.710396 | 29.905 | O=C1CN2CC(C#C)C12 | C#CC1CN2CC(=O)C12 | false | CCC1CC2CC(C)C12 | O=C1CN2CCC12 | 121.139 | 32.691 | -0.4973 | 2 | 0 |
48,244 | 1.88939 | 1.46064 | 0.89714 | 2.9617 | 70 | -0.2593 | -0.059 | 0.2004 | 1,257.0016 | 0.133114 | -458.943699 | -458.934415 | -458.93347 | -458.979704 | 31.22 | O=CC(C=O)C1COC1 | O=CC(C=O)C1COC1 | true | CCC(CC)C1CCC1 | C1COC1 | 128.127 | 29.927 | -0.3532 | 3 | 0 |
63,855 | 2.2896 | 1.59209 | 1.27911 | 4.2548 | 76.87 | -0.276 | -0.0023 | 0.2736 | 1,069.4004 | 0.14589 | -401.931979 | -401.923254 | -401.92231 | -401.964898 | 33.206 | CC1(C)CC2OC12C#N | CC1(C)CC2OC21C#N | false | CCC12CC1CC2(C)C | C1CC2OC12 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
126,134 | 4.61119 | 1.03666 | 0.85529 | 4.8474 | 70.96 | -0.2699 | -0.0594 | 0.2105 | 1,301.12 | 0.12473 | -434.108975 | -434.100702 | -434.099757 | -434.142722 | 29.28 | CCC(=O)N1C=NN=C1 | CCC(=O)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 125.131 | 30.9395 | 0.3283 | 4 | 0 |
66,584 | 2.98756 | 1.87071 | 1.58611 | 1.715 | 77.08 | -0.2331 | 0.0959 | 0.3291 | 921.7762 | 0.161408 | -385.849224 | -385.842397 | -385.841453 | -385.880052 | 28.427 | CC12C3C1C1C3OCC21 | CC12C3COC4C3C1C42 | false | CC12C3CCC4C3C1C42 | C1OC2C3C1C1C2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
46,499 | 3.49501 | 1.22942 | 1.08268 | 2.5424 | 76.66 | -0.2493 | 0.0283 | 0.2776 | 1,158.7567 | 0.161908 | -419.198409 | -419.190477 | -419.189532 | -419.231782 | 30.728 | N=C1CCC2(CN2)CO1 | N=C1CCC2(CN2)CO1 | true | CC1CCC2(CC1)CC2 | N=C1CCC2(CN2)CO1 | 126.159 | 33.6464 | 0.11607 | 3 | 2 |
16,213 | 3.10828 | 2.24026 | 1.49312 | 2.1211 | 65.29 | -0.2418 | -0.0236 | 0.2182 | 846.9471 | 0.130951 | -383.748022 | -383.740944 | -383.74 | -383.779458 | 26.572 | O=C1COCC11CC1 | O=C1COCC12CC2 | false | CC1CCCC12CC2 | O=C1COCC12CC2 | 112.128 | 27.493 | 0.3659 | 2 | 0 |
58,122 | 2.96885 | 1.02304 | 0.92556 | 4.5746 | 75.29 | -0.2684 | 0.0287 | 0.2971 | 1,334.2125 | 0.167359 | -440.303917 | -440.293189 | -440.292245 | -440.339225 | 39.371 | CC(O)C(C)(O)CC#N | CC(O)C(C)(O)CC#N | true | CCCC(C)(C)C(C)C | 129.159 | 32.5346 | 0.03188 | 3 | 2 | |
28,074 | 4.59867 | 0.86767 | 0.78529 | 4.35 | 69.11 | -0.2131 | -0.0184 | 0.1948 | 1,397.5782 | 0.112425 | -453.989705 | -453.981294 | -453.98035 | -454.023949 | 30.047 | NC1=NC(CC=O)=CO1 | Nc1nc(CC=O)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 126.115 | 30.6834 | -0.0018 | 4 | 1 |
106,818 | 2.49821 | 1.5217 | 1.1493 | 1.9647 | 78.6 | -0.2235 | 0.0874 | 0.3109 | 1,157.5446 | 0.181427 | -424.209367 | -424.200177 | -424.199233 | -424.242917 | 34.877 | COC12CC1(C)OCC2 | COC12CCOC1(C)C2 | false | CCC12CCCC1(C)C2 | C1CC2CC2O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
115,053 | 2.5265 | 1.30056 | 0.92987 | 2.1394 | 76.38 | -0.2548 | 0.0208 | 0.2757 | 1,309.3476 | 0.170687 | -440.300961 | -440.291618 | -440.290674 | -440.335571 | 33.542 | CCC1N=COC1OC | CCC1N=COC1OC | true | CCC1CCCC1CC | C1=NCCO1 | 129.159 | 34.453 | 0.796 | 3 | 0 |
68,040 | 2.09796 | 1.67647 | 1.38519 | 1.149 | 78.86 | -0.2527 | 0.0699 | 0.3226 | 1,082.6332 | 0.179954 | -424.186399 | -424.176688 | -424.175744 | -424.219829 | 37.785 | CC12CC(O)(C1)C2(C)O | CC12CC(O)(C1)C2(C)O | true | CC12CC(C)(C1)C2(C)C | C1C2CC1C2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
20,019 | 4.95535 | 1.05193 | 0.94893 | 2.5359 | 72.57 | -0.2465 | 0.0727 | 0.3192 | 1,267.249 | 0.164984 | -365.013822 | -365.005293 | -365.004349 | -365.047654 | 30.847 | CCC1NC1C1CO1 | CCC1NC1C1CO1 | true | CCC1CC1C1CC1 | C1NC1C1CO1 | 113.16 | 30.7427 | 0.1356 | 2 | 1 |
108,216 | 3.13644 | 1.4172 | 1.30937 | 2.116 | 69.93 | -0.2465 | 0.0783 | 0.3248 | 1,038.6217 | 0.16111 | -460.15866 | -460.151027 | -460.150082 | -460.190679 | 30.359 | OCC12COC(CO1)C2 | OCC12COC(CO1)C2 | true | CCC12CCC(CC1)C2 | C1OC2COC1C2 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
66,102 | 2.61164 | 1.4729 | 1.31636 | 1.3885 | 80.01 | -0.2325 | 0.0534 | 0.2859 | 1,070.8975 | 0.158448 | -385.841912 | -385.833456 | -385.832512 | -385.874462 | 33.411 | CC1(COC2CC12)C#C | C#CC1(C)COC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2O1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
101,488 | 3.34293 | 0.90833 | 0.76785 | 2.4923 | 81.35 | -0.2542 | 0.0633 | 0.3175 | 1,533.7007 | 0.206978 | -425.438586 | -425.429 | -425.428056 | -425.473801 | 36.301 | OCC(O)C1CCCC1 | OCC(O)C1CCCC1 | true | CCC(C)C1CCCC1 | C1CCCC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
12,179 | 3.68358 | 1.53999 | 1.19722 | 1.9779 | 60.61 | -0.2595 | -0.0422 | 0.2173 | 953.7233 | 0.104668 | -419.684371 | -419.676415 | -419.675471 | -419.717304 | 27.755 | OC1C(CC1=O)C=O | O=CC1CC(=O)C1O | false | CCC1CC(C)C1C | O=C1CCC1 | 114.1 | 25.1848 | -0.8648 | 3 | 1 |
32,141 | 2.97875 | 1.42525 | 0.96989 | 3.0605 | 71.09 | -0.2417 | -0.0219 | 0.2198 | 1,146.6887 | 0.114698 | -454.016957 | -454.009373 | -454.008429 | -454.049231 | 28.172 | COC1=CC=NC(O)=N1 | COc1ccnc(O)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 126.115 | 30.2488 | 0.1908 | 4 | 1 |
68,178 | 4.26711 | 1.1294 | 1.03517 | 5.3026 | 81.36 | -0.2473 | -0.0523 | 0.1951 | 1,174.3211 | 0.137226 | -380.842431 | -380.834784 | -380.83384 | -380.874422 | 29.927 | CC12CC(N1)C(=C2)C#N | CC12C=C(C#N)C(C1)N2 | false | CCC1CC2(C)CC1C2 | C1=CC2CC1N2 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
17,184 | 3.72471 | 2.18823 | 1.66065 | 2.9736 | 64.37 | -0.2366 | 0.0486 | 0.2852 | 787.68 | 0.13202 | -379.792509 | -379.785881 | -379.784937 | -379.823487 | 25.841 | OCC12NC3C1NC23 | OCC12NC3C1NC32 | false | CCC12CC3C1CC32 | N1C2C3NC2C13 | 112.132 | 27.4522 | -1.9567 | 3 | 3 |
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 |
47,717 | 2.50771 | 1.826 | 1.19713 | 2.7598 | 74.11 | -0.241 | 0.0198 | 0.2608 | 1,042.2865 | 0.148781 | -439.077811 | -439.070034 | -439.06909 | -439.110276 | 30.289 | N=C1OCCOC11CC1 | N=C1OCCOC12CC2 | false | CC1CCCCC12CC2 | N=C1OCCOC12CC2 | 127.143 | 31.5957 | 0.54307 | 3 | 1 |
68,932 | 2.32218 | 1.68262 | 1.22366 | 2.3566 | 77.54 | -0.228 | 0.0658 | 0.2938 | 1,096.7515 | 0.183286 | -424.228068 | -424.219569 | -424.218625 | -424.260426 | 34.735 | OC12CC1(O)CCCC2 | OC12CCCCC1(O)C2 | false | CC12CCCCC1(C)C2 | C1CCC2CC2C1 | 128.171 | 32.9846 | 0.4263 | 2 | 2 |
107,451 | 3.46203 | 1.34245 | 1.17413 | 2.0541 | 73.78 | -0.2581 | 0.079 | 0.3372 | 1,097.3641 | 0.160482 | -423.002945 | -422.995308 | -422.994364 | -423.034799 | 30.821 | OCC12OC1CC1CC21 | OCC12OC1CC1CC12 | false | CCC12CC1CC1CC12 | C1C2CC2C2OC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
105,462 | 2.66244 | 0.94525 | 0.78709 | 4.9144 | 76.63 | -0.2477 | 0.0263 | 0.274 | 1,465.6701 | 0.158717 | -419.185871 | -419.17621 | -419.175266 | -419.221195 | 34.983 | OCC1(CC1)NCC#N | N#CCNC1(CO)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 126.159 | 32.6665 | -0.37552 | 3 | 2 |
46,500 | 3.9528 | 1.17217 | 1.01803 | 2.0782 | 73.23 | -0.2578 | 0.0257 | 0.2835 | 1,173.8062 | 0.148953 | -439.081647 | -439.073856 | -439.072912 | -439.114443 | 30.099 | N=C1CCC2(CO2)CO1 | N=C1CCC2(CO1)CO2 | false | CC1CCC2(CC1)CC2 | N=C1CCC2(CO1)CO2 | 127.143 | 31.5957 | 0.54307 | 3 | 1 |
30,376 | 3.33807 | 1.36741 | 1.05854 | 2.0446 | 84.35 | -0.2382 | -0.0844 | 0.1538 | 1,128.6036 | 0.125383 | -396.936399 | -396.928454 | -396.927509 | -396.969252 | 29.061 | CN=C1C=CC=NC=N1 | CN=c1cccncn1 | false | CCC1CCCCCC1 | N=c1cccncn1 | 121.143 | 33.519 | 0.0071 | 3 | 0 |
78,873 | 2.73876 | 1.79223 | 1.36062 | 1.7842 | 78.37 | -0.2432 | 0.0867 | 0.3299 | 990.1125 | 0.160239 | -385.819483 | -385.812179 | -385.811235 | -385.850762 | 30.491 | OC1C2C3C2C2(CC2)C13 | OC1C2C3C1C1(CC1)C23 | false | CC1C2C3C1C1(CC1)C23 | C1C2C3C1C1(CC1)C23 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
128,213 | 2.81189 | 1.48855 | 0.9793 | 3.223 | 78.27 | -0.2043 | -0.0294 | 0.1749 | 1,153.6938 | 0.126917 | -434.11591 | -434.107809 | -434.106864 | -434.148943 | 29.767 | CNC1=CC=NNC1=O | CNc1ccn[nH]c1=O | false | CCC1CCCCC1C | O=c1cccn[nH]1 | 125.131 | 34.4044 | -0.1884 | 3 | 2 |
25,992 | 5.02949 | 1.06765 | 1.01314 | 2.2339 | 60.08 | -0.2419 | 0.0066 | 0.2484 | 1,145.1381 | 0.089848 | -489.947074 | -489.939316 | -489.938372 | -489.98055 | 27.484 | NC(=O)OC1=NC=CO1 | NC(=O)Oc1ncco1 | false | CC(C)CC1CCCC1 | c1cocn1 | 128.087 | 26.7144 | 0.1321 | 4 | 1 |
4,727 | 6.82123 | 1.28469 | 1.0825 | 5.1426 | 70.86 | -0.2028 | -0.0193 | 0.1835 | 1,007.5278 | 0.098002 | -357.691841 | -357.684661 | -357.683716 | -357.723091 | 26.662 | NC1=CNC(=C1)C#N | N#Cc1cc(N)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 107.116 | 29.9201 | 0.46858 | 2 | 2 |
74,403 | 2.77052 | 1.50695 | 1.16283 | 1.6309 | 76.61 | -0.2209 | 0.0157 | 0.2366 | 1,098.7358 | 0.157459 | -422.996659 | -422.987877 | -422.986933 | -423.029278 | 34.736 | CC1=CC2(O)CC1(O)C2 | CC1=CC2(O)CC1(O)C2 | true | CC1CC2(C)CC1(C)C2 | C1=CC2CC1C2 | 126.155 | 32.8906 | 0.2023 | 2 | 2 |
40,422 | 3.9983 | 1.21938 | 1.08684 | 1.5177 | 80.49 | -0.2293 | 0.0167 | 0.246 | 1,153.544 | 0.160332 | -385.863776 | -385.856158 | -385.855214 | -385.896008 | 30.154 | C1OC1C12CC1CC=C2 | C1=CC2(C3CO3)CC2C1 | false | C1CC2CC2(C2CC2)C1 | C1=CC2(C3CO3)CC2C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
99,644 | 2.36248 | 1.15366 | 0.84935 | 2.6194 | 76.86 | -0.2459 | 0.023 | 0.2689 | 1,365.9753 | 0.158096 | -419.178232 | -419.168428 | -419.167484 | -419.213455 | 35.028 | CN1CC1C(CO)C#N | CN1CC1C(C#N)CO | false | CCC(CC)C1CC1C | C1CN1 | 126.159 | 32.6068 | -0.56752 | 3 | 1 |
37,079 | 2.87357 | 2.61663 | 2.40535 | 1.8077 | 74.91 | -0.2067 | -0.1232 | 0.0835 | 710.7268 | 0.126384 | -363.406423 | -363.400808 | -363.399864 | -363.435779 | 24.836 | C1C2=CC3C=C1C1C2N31 | C1=C2CC3=CC1N1C2C31 | false | C1C2CC3CC1C1C2C31 | C1=C2CC3=CC1N1C2C31 | 117.151 | 33.986 | 0.6915 | 1 | 0 |
100,866 | 2.39689 | 1.01155 | 0.74556 | 2.0872 | 80.95 | -0.2586 | 0.0428 | 0.3014 | 1,521.1812 | 0.179212 | -424.183233 | -424.172171 | -424.171227 | -424.219495 | 39.944 | CC(CO)C(CO)C#C | C#CC(CO)C(C)CO | false | CCC(C)C(CC)CC | 128.171 | 35.6586 | -0.1435 | 2 | 2 | |
109,428 | 2.3487 | 1.33561 | 1.05838 | 4.007 | 71.3 | -0.2735 | 0.0046 | 0.2781 | 1,209.6338 | 0.157427 | -460.198643 | -460.189166 | -460.188222 | -460.232782 | 34.977 | CC1(C)OC(=O)C1CO | CC1(C)OC(=O)C1CO | true | CCC1C(C)CC1(C)C | O=C1CCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
29,935 | 2.47604 | 1.69844 | 1.01386 | 5.0094 | 77.82 | -0.2123 | -0.0421 | 0.1702 | 1,113.2333 | 0.125085 | -437.943741 | -437.935602 | -437.934658 | -437.976604 | 29.937 | CN1C=CC(O)=C1C=O | Cn1ccc(O)c1C=O | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 125.127 | 32.4653 | 0.5432 | 3 | 1 |
133,057 | 5.03169 | 0.98895 | 0.83746 | 5.022 | 65.94 | -0.2622 | -0.0491 | 0.2132 | 1,256.9758 | 0.101656 | -478.019753 | -478.012121 | -478.011177 | -478.053023 | 27.321 | OCC1=CN=C(F)N=C1 | OCc1cnc(F)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 128.106 | 27.9128 | 0.108 | 3 | 1 |
37,705 | 2.65383 | 2.25139 | 2.05677 | 1.3993 | 75.72 | -0.2197 | 0.085 | 0.3046 | 820.2328 | 0.164286 | -385.879683 | -385.873974 | -385.87303 | -385.909251 | 25.957 | C1C2C3C4OC1CC2C34 | C1C2CC3C1C1C(O2)C31 | false | C1C2CC3C1C1C(C2)C31 | C1C2CC3C1C1C(O2)C31 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
91,046 | 2.19354 | 1.89181 | 1.5591 | 1.7842 | 71.05 | -0.2287 | 0.057 | 0.2857 | 961.2646 | 0.146839 | -438.998612 | -438.990727 | -438.989783 | -439.030415 | 31.483 | CC1OC2C3NC3C12O | CC1OC2C3NC3C12O | true | CC1CC2C3CC3C12C | C1OC2C1C1NC12 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
120,083 | 4.36142 | 1.0676 | 0.98895 | 2.2123 | 76.12 | -0.211 | 0.0693 | 0.2803 | 1,236.5182 | 0.159563 | -419.068869 | -419.060909 | -419.059965 | -419.101729 | 30.75 | OCCN1C2C3NC2C13 | OCCN1C2C3NC2C31 | false | CCCC1C2C3CC2C13 | N1C2C3NC2C13 | 126.159 | 32.0795 | -1.6145 | 3 | 2 |
87,663 | 3.37654 | 1.20265 | 1.02309 | 4.6864 | 81.79 | -0.2296 | -0.0263 | 0.2033 | 1,200.3874 | 0.14792 | -401.987439 | -401.979053 | -401.978109 | -402.02043 | 32.021 | CC1CC11NC(=O)C=C1 | CC1CC12C=CC(=O)N2 | false | CC1CCC2(C1)CC2C | O=C1C=CC2(CC2)N1 | 123.155 | 33.7947 | 0.451 | 1 | 1 |
10,076 | 3.48552 | 1.17831 | 0.93735 | 6.3492 | 64.97 | -0.2619 | 0.0277 | 0.2896 | 1,192.1718 | 0.141286 | -401.004155 | -400.995089 | -400.994145 | -401.038257 | 31.92 | OCC(CO)CC#N | N#CCC(CO)CO | false | CCCC(CC)CC | 115.132 | 27.8916 | -0.49912 | 3 | 2 | |
35,777 | 3.69737 | 1.1601 | 0.98427 | 1.1175 | 80.63 | -0.2299 | 0.0509 | 0.2808 | 1,218.9738 | 0.160096 | -385.841276 | -385.833183 | -385.832239 | -385.873834 | 32.01 | C#CC1COC2CC2C1 | C#CC1COC2CC2C1 | true | CCC1CCC2CC2C1 | C1COC2CC2C1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
120,295 | 2.68635 | 1.1573 | 0.98434 | 2.8982 | 83.27 | -0.2425 | 0.0827 | 0.3253 | 1,316.3183 | 0.193811 | -404.304293 | -404.294965 | -404.294021 | -404.338718 | 35.556 | CC12CCC1N2CCO | CC12CCC1N2CCO | true | CCCC1C2CCC12C | C1CC2NC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
48,668 | 3.93189 | 1.23196 | 1.08377 | 0.6724 | 65.4 | -0.2634 | -0.0914 | 0.172 | 1,060.46 | 0.087951 | -456.564862 | -456.557593 | -456.556649 | -456.596918 | 26.758 | O=CC12OC1C(=O)C=C2 | O=CC12C=CC(=O)C1O2 | false | CCC12CCC(C)C1C2 | O=C1C=CC2OC12 | 124.095 | 27.815 | -0.5382 | 3 | 0 |
23,752 | 3.28149 | 2.23034 | 1.32784 | 2.1211 | 59.24 | -0.245 | -0.0123 | 0.2326 | 816.2049 | 0.08412 | -430.651947 | -430.64599 | -430.645046 | -430.682054 | 23.035 | FC1=CC=CC=C1F | Fc1ccccc1F | false | CC1CCCCC1C | c1ccccc1 | 114.094 | 26.358 | 1.9648 | 0 | 0 |
78,664 | 2.56701 | 1.53796 | 1.18256 | 1.1584 | 81.98 | -0.2367 | 0.0772 | 0.3139 | 1,138.4492 | 0.181753 | -387.041921 | -387.033212 | -387.032268 | -387.074489 | 34.683 | CC1C2C3C1C(C)C23O | CC1C2C(C)C3(O)C1C23 | false | CC1C2C(C)C3(C)C1C23 | C1C2CC3C1C23 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
1,803 | 3.87991 | 2.6139 | 1.85218 | 2.9512 | 57.27 | -0.2364 | 0.0292 | 0.2655 | 710.161 | 0.125383 | -341.851447 | -341.844091 | -341.843147 | -341.882603 | 27.263 | CC1(CN1)C(N)=O | CC1(C(N)=O)CN1 | false | CC(C)C1(C)CC1 | C1CN1 | 100.121 | 25.6021 | -1.1664 | 2 | 2 |
64,414 | 2.33242 | 1.6449 | 1.30356 | 1.2456 | 84.68 | -0.2415 | 0.0803 | 0.3218 | 1,119.7671 | 0.206547 | -388.294709 | -388.285859 | -388.284915 | -388.327563 | 35.66 | CC1(C)OCCC2CC12 | CC1(C)OCCC2CC21 | false | CC1(C)CCCC2CC21 | C1CC2CC2CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
28,777 | 3.40495 | 1.73144 | 1.15606 | 4.335 | 72.71 | -0.2106 | 0.0043 | 0.2149 | 998.7732 | 0.115147 | -416.849115 | -416.842195 | -416.84125 | -416.880391 | 26.631 | CC1=CN=C2OC=CN12 | Cc1cnc2occn12 | false | CC1CCC2CCCC12 | c1cn2ccoc2n1 | 122.127 | 32.195 | 1.23572 | 3 | 0 |
37,394 | 2.83221 | 2.18093 | 1.76648 | 2.1026 | 77.02 | -0.2117 | 0.0705 | 0.2821 | 853.0522 | 0.164285 | -381.987648 | -381.981714 | -381.98077 | -382.017453 | 26.534 | C1C2C3NC3C3CN2C13 | C1C2C3CN2C1C1NC31 | false | C1C2C1C1CC3C1CC23 | C1C2C3CN2C1C1NC31 | 122.171 | 33.1007 | -0.5869 | 2 | 1 |
102,529 | 2.06041 | 1.1305 | 0.81676 | 2.6999 | 89.36 | -0.2439 | -0.0175 | 0.2264 | 1,524.2394 | 0.226005 | -389.512412 | -389.5008 | -389.499856 | -389.549871 | 41.51 | CCC(CC)C(C)C=O | CCC(CC)C(C)C=O | true | CCC(C)C(CC)CC | 128.215 | 39.3 | 2.2576 | 1 | 0 | |
13,137 | 3.8129 | 1.08063 | 0.92578 | 1.8142 | 78.34 | -0.2391 | 0.0834 | 0.3224 | 1,343.3939 | 0.19946 | -350.197599 | -350.188188 | -350.187244 | -350.232365 | 33.867 | CCCC1COC1C | CCCC1COC1C | true | CCCC1CCC1C | C1COC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
69,417 | 4.35157 | 0.89073 | 0.81066 | 1.0019 | 88.94 | -0.2425 | 0.0598 | 0.3023 | 1,472.9948 | 0.181197 | -349.899797 | -349.890543 | -349.889599 | -349.933771 | 35.685 | CC12CC1C(CC#C)C2 | C#CCC1CC2(C)CC12 | false | CCCC1CC2(C)CC12 | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
4,661 | 6.93915 | 1.22233 | 1.04604 | 5.0659 | 72.32 | -0.217 | -0.0268 | 0.1902 | 1,079.9824 | 0.119663 | -362.723917 | -362.716385 | -362.71544 | -362.755876 | 27.232 | CC1=CC(C=O)=CN1 | Cc1cc(C=O)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 109.128 | 30.9172 | 1.13562 | 1 | 1 |
30,090 | 2.54671 | 1.84241 | 1.07632 | 6.2412 | 67.53 | -0.2322 | -0.0558 | 0.1765 | 1,035.782 | 0.101002 | -473.882315 | -473.874398 | -473.873454 | -473.915427 | 28.351 | CN1C=COC(=O)C1=O | Cn1ccoc(=O)c1=O | false | CC1CCCC(C)C1C | O=c1[nH]ccoc1=O | 127.099 | 30.219 | -0.6615 | 4 | 0 |
66,156 | 3.41966 | 1.00427 | 0.9103 | 3.2231 | 79.07 | -0.2394 | 0.0824 | 0.3218 | 1,366.4556 | 0.181509 | -424.189867 | -424.180707 | -424.179763 | -424.224368 | 34.956 | OC1(CCC2OC2)CC1 | OC1(CCC2CO2)CC1 | false | CC1(CCC2CC2)CC1 | C1CC1CCC1CO1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
110,141 | 2.25588 | 1.08597 | 0.86448 | 3.1039 | 82.17 | -0.2435 | 0.06 | 0.3035 | 1,453.6759 | 0.205632 | -425.406924 | -425.396634 | -425.39569 | -425.442118 | 38.343 | CCC1C(CO)C1CO | CCC1C(CO)C1CO | true | CCC1C(CC)C1CC | C1CC1 | 130.187 | 34.9326 | 0.2432 | 2 | 2 |
32,390 | 4.11026 | 1.04898 | 0.84012 | 2.2689 | 81.51 | -0.1972 | -0.0162 | 0.1811 | 1,307.0111 | 0.112508 | -416.80593 | -416.797511 | -416.796566 | -416.839199 | 30.838 | COC1=CNC(=N1)C#C | C#Cc1nc(OC)c[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 122.127 | 33.0747 | 0.3996 | 2 | 1 |
85,688 | 2.39912 | 1.40386 | 1.07048 | 0.8746 | 78.39 | -0.2419 | 0.0301 | 0.272 | 1,178.4884 | 0.145606 | -401.86634 | -401.857426 | -401.856482 | -401.89994 | 33.635 | CC1NC(C#C)C11CO1 | C#CC1NC(C)C12CO2 | false | CCC1CC(C)C12CC2 | C1NCC12CO2 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
105,873 | 2.14951 | 1.41576 | 1.16977 | 2.051 | 81.88 | -0.2299 | 0.0741 | 0.304 | 1,211.2601 | 0.193694 | -404.304113 | -404.29443 | -404.293486 | -404.338325 | 36.583 | CC1N2CC(C)C12CO | CC1CN2C(C)C12CO | false | CCC12C(C)CC1C2C | C1CN2CC12 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
133,412 | 3.28084 | 1.3759 | 0.96937 | 2.4266 | 53.29 | -0.2778 | -0.0821 | 0.1957 | 1,027.2099 | 0.05203 | -557.793085 | -557.786392 | -557.785447 | -557.82464 | 24.453 | FC1=CC(=O)C(F)=NO1 | O=c1cc(F)onc1F | false | CC1CCC(C)C(C)C1 | O=c1cconc1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
62,953 | 2.06717 | 1.81436 | 1.41474 | 1.7938 | 81.91 | -0.2472 | 0.0834 | 0.3307 | 1,061.4728 | 0.180733 | -387.041252 | -387.032455 | -387.031511 | -387.073902 | 34.961 | CC1(C)C2OC2C11CC1 | CC1(C)C2OC2C12CC2 | false | CC1(C)C2CC2C12CC2 | C1CC12CC1OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
49,243 | 2.82163 | 1.46527 | 1.07465 | 3.3382 | 83.12 | -0.2466 | -0.0529 | 0.1936 | 1,138.1222 | 0.160653 | -385.910699 | -385.902915 | -385.901971 | -385.943324 | 29.907 | O=CC1=CCC2CCC12 | O=CC1=CCC2CCC12 | true | CCC1CCC2CCC12 | C1=CC2CCC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
130,683 | 5.53112 | 1.37055 | 1.09839 | 5.9918 | 58.43 | -0.2335 | -0.0217 | 0.2118 | 960.5491 | 0.068322 | -484.871475 | -484.865051 | -484.864107 | -484.902497 | 23.755 | O=C1NC2=C(O1)N=NN2 | O=c1[nH]c2[nH]nnc2o1 | false | CC1CC2CCCC2C1 | O=c1[nH]c2[nH]nnc2o1 | 126.075 | 26.7754 | -0.7608 | 4 | 2 |
64,545 | 3.36986 | 1.22013 | 1.11684 | 3.3848 | 70.98 | -0.255 | -0.0514 | 0.2035 | 1,105.1334 | 0.122664 | -437.887217 | -437.878837 | -437.877893 | -437.920348 | 30.768 | CC1(C=O)C2NC(=O)C12 | CC1(C=O)C2NC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1NC2CC12 | 125.127 | 29.5917 | -0.6802 | 2 | 1 |
126,769 | 2.55296 | 1.34427 | 0.94062 | 2.2912 | 76.23 | -0.1903 | 0.0543 | 0.2445 | 1,257.0322 | 0.148359 | -435.289764 | -435.280441 | -435.279497 | -435.32434 | 34.257 | CCN1N=C(N)C=C1O | CCn1nc(N)cc1O | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 127.147 | 33.9782 | 0.1908 | 4 | 2 |
14,921 | 4.47273 | 1.46232 | 1.17609 | 4.9675 | 68.82 | -0.2715 | 0.0187 | 0.2902 | 1,005.8535 | 0.144316 | -363.886394 | -363.879196 | -363.878252 | -363.917815 | 27.364 | N#CC1CCCCO1 | N#CC1CCCCO1 | true | CCC1CCCCC1 | C1CCOCC1 | 111.144 | 29.204 | 1.07908 | 2 | 0 |
97,832 | 3.92308 | 0.70855 | 0.64109 | 1.2735 | 80.59 | -0.244 | -0.0357 | 0.2083 | 1,766.9761 | 0.133191 | -421.792253 | -421.782718 | -421.781774 | -421.829102 | 32.734 | CCC#CC1OCC1=O | CCC#CC1OCC1=O | true | CCCCC1CCC1C | O=C1COC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
90,983 | 2.69156 | 1.86131 | 1.35219 | 2.0396 | 78.13 | -0.2265 | 0.0657 | 0.2922 | 1,003.3831 | 0.171978 | -403.092592 | -403.084804 | -403.08386 | -403.124303 | 31.709 | CC1CN2C3CC2C13O | CC1CN2C3CC2C13O | true | CC1CC2C3CC2C13C | C1CN2C3CC2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
75,093 | 3.07982 | 1.48545 | 1.15629 | 3.8871 | 67.73 | -0.2324 | -0.0367 | 0.1957 | 1,032.6687 | 0.113595 | -453.950833 | -453.943329 | -453.942384 | -453.982843 | 28.842 | NC1=NCC(=O)C2OC12 | NC1=NCC(=O)C2OC12 | true | CC1CCC(C)C2CC12 | O=C1CN=CC2OC12 | 126.115 | 30.1574 | -1.3063 | 4 | 1 |
59,194 | 2.66698 | 1.06371 | 1.02551 | 0.058 | 93.63 | -0.2848 | 0.0906 | 0.3755 | 1,401.023 | 0.228792 | -352.313261 | -352.303552 | -352.302608 | -352.347651 | 37.821 | CC(C)C1C2CC1C2C | CC(C)C1C2CC1C2C | true | CC(C)C1C2CC1C2C | C1C2CC1C2 | 124.227 | 39.089 | 2.5444 | 0 | 0 |
125,842 | 3.38374 | 1.14184 | 0.86481 | 2.1522 | 62.25 | -0.2975 | -0.0589 | 0.2386 | 1,229.5997 | 0.087335 | -489.862083 | -489.85397 | -489.853025 | -489.895875 | 27.611 | CC1=NON=C1OC=O | Cc1nonc1OC=O | false | CCCC1CCCC1C | c1cnon1 | 128.087 | 25.727 | -0.08678 | 5 | 0 |
60,551 | 2.90259 | 1.26349 | 1.08486 | 2.7061 | 74.83 | -0.2451 | 0.0734 | 0.3184 | 1,192.9035 | 0.170097 | -440.233046 | -440.223959 | -440.223014 | -440.267134 | 34.469 | CC1(CN1)C(O)C1CO1 | CC1(C(O)C2CO2)CN1 | false | CC(C1CC1)C1(C)CC1 | C1NC1CC1CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
128,862 | 9.50559 | 0.66455 | 0.62113 | 6.0252 | 86.55 | -0.2524 | -0.0562 | 0.1961 | 1,621.0473 | 0.080366 | -394.542656 | -394.535374 | -394.53443 | -394.575198 | 26.018 | N#CC#CC1=CNN=C1 | N#CC#Cc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 117.111 | 31.0787 | 0.28478 | 2 | 1 |
3,494 | 7.06485 | 2.01166 | 1.91669 | 0.6381 | 67.65 | -0.2535 | 0.0455 | 0.299 | 706.5503 | 0.125894 | -271.296056 | -271.290104 | -271.28916 | -271.32551 | 23.696 | C#CC1C2CC1C2 | C#CC1C2CC1C2 | true | CCC1C2CC1C2 | C1C2CC1C2 | 92.141 | 28.537 | 1.2756 | 0 | 0 |
14,546 | 4.5855 | 1.48434 | 1.36668 | 3.2668 | 73.23 | -0.2464 | -0.0143 | 0.2321 | 956.7786 | 0.153364 | -347.790692 | -347.78291 | -347.781966 | -347.8227 | 29.305 | CC1(C=O)C2CCC12 | CC1(C=O)C2CCC21 | false | CCC1(C)C2CCC21 | C1CC2CC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
4,909 | 5.04114 | 1.24357 | 1.06444 | 0.9465 | 71.14 | -0.1788 | 0.0647 | 0.2435 | 1,118.2608 | 0.142528 | -363.902024 | -363.893722 | -363.892777 | -363.934853 | 30.766 | CCC1=CNC(O)=C1 | CCc1c[nH]c(O)c1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 111.144 | 31.8355 | 1.2827 | 1 | 2 |
62,045 | 3.5805 | 0.74966 | 0.65148 | 4.5725 | 81.22 | -0.2742 | 0.0207 | 0.2949 | 1,729.5967 | 0.169118 | -403.137317 | -403.127312 | -403.126368 | -403.173995 | 35.323 | CC(OCC1CC1)C#N | CC(C#N)OCC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
57,056 | 2.29392 | 1.16779 | 1.11756 | 3.1597 | 83.39 | -0.2351 | 0.0325 | 0.2676 | 1,280.1791 | 0.181839 | -383.27156 | -383.261752 | -383.260808 | -383.306394 | 35.785 | CC(C#N)N1CCC1C | CC(C#N)N1CCC1C | true | CCC(C)C1CCC1C | C1CNC1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
43,296 | 3.10836 | 1.77174 | 1.36477 | 1.7385 | 75.15 | -0.2197 | -0.0648 | 0.1549 | 931.1686 | 0.126431 | -400.655947 | -400.649545 | -400.648601 | -400.686575 | 26.261 | O=C1C=CC2N3CC12C3 | O=C1C=CC2N3CC12C3 | true | CC1CCC2C3CC12C3 | O=C1C=CC2N3CC12C3 | 121.139 | 31.941 | -0.1905 | 2 | 0 |
130,826 | 4.6314 | 1.06251 | 0.86424 | 4.6838 | 63.14 | -0.254 | -0.1051 | 0.149 | 1,199.3031 | 0.078321 | -468.81465 | -468.80716 | -468.806216 | -468.847911 | 25.488 | O=CC(=O)C1=NNN=C1 | O=CC(=O)c1cn[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 125.087 | 26.7772 | -0.8137 | 4 | 1 |
86,514 | 3.21749 | 1.05143 | 0.90371 | 5.0106 | 74.19 | -0.2514 | -0.0832 | 0.1681 | 1,307.2725 | 0.13525 | -418.005004 | -417.995958 | -417.995014 | -418.039727 | 32.118 | CC1CC(N1)C(=O)C#N | CC1CC(C(=O)C#N)N1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
84,790 | 2.66304 | 1.5607 | 1.23337 | 2.0388 | 75.77 | -0.2327 | 0.0075 | 0.2402 | 1,069.7038 | 0.159783 | -423.014351 | -423.006161 | -423.005217 | -423.047543 | 31.446 | OC1C=CCC11CCO1 | OC1C=CCC12CCO2 | false | CC1CCCC12CCC2 | C1=CCC2(C1)CCO2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
96,446 | 2.42284 | 1.57313 | 1.09472 | 2.2772 | 82.32 | -0.242 | 0.0686 | 0.3106 | 1,179.4934 | 0.196588 | -404.328772 | -404.320357 | -404.319413 | -404.361536 | 33.285 | CC1CCOCC2NC12 | CC1CCOCC2NC12 | true | CC1CCCCC2CC12 | C1COCC2NC2C1 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
24,660 | 4.55056 | 1.18723 | 1.00912 | 1.3888 | 78.87 | -0.2455 | -0.0362 | 0.2093 | 1,159.0198 | 0.127756 | -396.953159 | -396.946074 | -396.94513 | -396.985244 | 26.766 | C1NC1C1=NC=CC=N1 | c1cnc(C2CN2)nc1 | false | C1CCC(C2CC2)CC1 | c1cnc(C2CN2)nc1 | 121.143 | 32.7757 | 0.1209 | 3 | 1 |
29,510 | 2.99263 | 1.58501 | 1.05939 | 2.6625 | 79.82 | -0.1737 | 0.0468 | 0.2205 | 1,125.6519 | 0.14971 | -401.977592 | -401.969422 | -401.968478 | -402.010373 | 30.664 | CC1=CNC2=C1OCC2 | Cc1c[nH]c2c1OCC2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)CCO2 | 123.155 | 34.7287 | 1.25802 | 1 | 1 |
29,391 | 4.96959 | 0.91994 | 0.85699 | 0.6759 | 69.45 | -0.2201 | -0.0013 | 0.2189 | 1,308.3988 | 0.100108 | -436.681864 | -436.673708 | -436.672764 | -436.715579 | 29.851 | OC1=COC(CC#C)=N1 | C#CCc1nc(O)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 123.111 | 30.7048 | 0.5559 | 3 | 1 |
10,530 | 2.76239 | 1.62216 | 1.18628 | 3.2457 | 68.55 | -0.2429 | 0.0669 | 0.3098 | 1,071.8443 | 0.16433 | -402.150864 | -402.141624 | -402.14068 | -402.185035 | 32.754 | COCC1(CO)CN1 | COCC1(CO)CN1 | true | CCCC1(CC)CC1 | C1CN1 | 117.148 | 29.6955 | -1.0329 | 3 | 2 |
80,023 | 3.12318 | 1.49059 | 1.28193 | 0.167 | 87.38 | -0.2202 | 0.0141 | 0.2344 | 1,088.9869 | 0.183291 | -349.904808 | -349.896975 | -349.896031 | -349.936464 | 32.561 | CC1C2C=CC1C21CC1 | CC1C2C=CC1C21CC1 | true | CC1C2CCC1C21CC1 | C1=CC2CC1C21CC1 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
73,281 | 2.33178 | 1.67511 | 1.34951 | 1.4252 | 77.51 | -0.2405 | 0.0774 | 0.3179 | 1,059.5146 | 0.184343 | -424.22119 | -424.213123 | -424.212179 | -424.253262 | 32.637 | OC12CCC1CCOC2 | OC12CCC1CCOC2 | true | CC12CCCCC1CC2 | C1CC2CCC2CO1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
1,655 | 5.31042 | 1.86131 | 1.39001 | 0.7074 | 47.74 | -0.2429 | -0.0637 | 0.1792 | 798.013 | 0.088215 | -397.686127 | -397.678406 | -397.677462 | -397.718256 | 26.369 | NC(=O)C(=O)CO | NC(=O)C(=O)CO | true | CCC(C)C(C)C | 103.077 | 21.2872 | -1.9669 | 3 | 2 | |
77,787 | 2.76487 | 1.36002 | 1.08291 | 2.0889 | 78.6 | -0.2375 | -0.0336 | 0.2039 | 1,126.4691 | 0.1217 | -400.678875 | -400.670398 | -400.669454 | -400.711878 | 32.003 | CN1C2C(=O)CC12C#C | C#CC12CC(=O)C1N2C | false | CCC12CC(C)C1C2C | O=C1CC2NC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
14,043 | 4.68015 | 1.55136 | 1.43768 | 2.0297 | 72.86 | -0.2417 | 0.0172 | 0.2589 | 926.242 | 0.155316 | -347.793127 | -347.785956 | -347.785012 | -347.825349 | 26.95 | C1OCC11CCC=C1 | C1=CC2(CC1)COC2 | false | C1CCC2(C1)CCC2 | C1=CC2(CC1)COC2 | 110.156 | 31.626 | 1.353 | 1 | 0 |
33,214 | 5.5513 | 0.6524 | 0.6207 | 4.2163 | 78.4 | -0.2149 | 0.0339 | 0.2488 | 1,774.7708 | 0.160726 | -419.241518 | -419.232373 | -419.231429 | -419.276817 | 32.634 | OCCCC1=CN=CN1 | OCCCc1cnc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 126.159 | 33.9945 | 0.3346 | 2 | 2 |
17,174 | 3.99511 | 1.81862 | 1.55483 | 1.5239 | 67.54 | -0.2345 | 0.0566 | 0.2911 | 871.6288 | 0.141877 | -363.748749 | -363.741713 | -363.740768 | -363.780086 | 27.167 | CCC12NC3C1OC23 | CCC12NC3C1OC32 | false | CCC12CC3C1CC32 | N1C2C3OC2C13 | 111.144 | 28.6067 | -0.112 | 2 | 1 |
88,177 | 2.26675 | 1.46439 | 1.11215 | 0.9329 | 78.1 | -0.2518 | 0.0778 | 0.3296 | 1,180.9529 | 0.183035 | -424.21949 | -424.210544 | -424.2096 | -424.253265 | 34.879 | OC1CC11CCCC1O | OC1CCCC12CC2O | false | CC1CCCC12CC2C | C1CCC2(C1)CC2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
52,658 | 3.37546 | 0.82812 | 0.69106 | 4.2382 | 85.51 | -0.2495 | 0.0208 | 0.2703 | 1,626.4397 | 0.157179 | -382.060016 | -382.049022 | -382.048078 | -382.09801 | 37.802 | CC#CC(N)C(C)C#N | CC#CC(N)C(C)C#N | true | CCCC(C)C(C)CC | 122.171 | 36.2024 | 0.49668 | 2 | 1 |
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