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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
42,745 | 2.58809 | 2.02996 | 1.51739 | 4.1724 | 62.88 | -0.2226 | -0.0809 | 0.1417 | 855.3137 | 0.089949 | -456.567587 | -456.561089 | -456.560145 | -456.598554 | 25.139 | O=C1C2OC(C=C2)C1=O | O=C1C(=O)C2C=CC1O2 | false | CC1C2CCC(C2)C1C | O=C1C(=O)C2C=CC1O2 | 124.095 | 27.815 | -0.5382 | 3 | 0 |
66,864 | 3.58868 | 1.82038 | 1.6096 | 1.4456 | 81.83 | -0.1932 | -0.0127 | 0.1805 | 894.3049 | 0.148604 | -364.700206 | -364.693328 | -364.692383 | -364.730835 | 28.717 | CC12C3C=C4CN(C13)C24 | CC12C3C=C4CN(C41)C32 | false | CC12C3CC4CC(C41)C32 | C1=C2CN3C2C2C1C23 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
77,245 | 2.45034 | 1.14738 | 0.98713 | 2.576 | 70.6 | -0.2395 | 0.0107 | 0.2502 | 1,266.2169 | 0.144057 | -476.18714 | -476.177045 | -476.1761 | -476.222365 | 36.117 | CC1(O)C(O)C1OC=N | CC1(O)C(O)C1OC=N | true | CCCC1C(C)C1(C)C | C1CC1 | 131.131 | 30.2873 | -0.89583 | 4 | 3 |
100,942 | 2.42609 | 0.91203 | 0.70274 | 0.1472 | 85.92 | -0.2559 | 0.0741 | 0.3301 | 1,698.4574 | 0.226149 | -426.626116 | -426.614162 | -426.613218 | -426.663769 | 42.877 | CCC(O)C(CC)CO | CCC(O)C(CC)CO | true | CCC(C)C(CC)CC | 132.203 | 37.1646 | 0.7758 | 2 | 2 | |
96,591 | 2.26119 | 1.47914 | 1.04156 | 1.9318 | 82.48 | -0.2367 | 0.0786 | 0.3153 | 1,251.8679 | 0.206978 | -425.421705 | -425.412643 | -425.411699 | -425.455131 | 35.157 | CC1COCCCCO1 | CC1COCCCCO1 | true | CC1CCCCCCC1 | C1CCOCCOC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
100,017 | 2.3338 | 1.19546 | 1.13384 | 1.6271 | 87.92 | -0.2572 | 0.0773 | 0.3346 | 1,313.1049 | 0.225997 | -389.482565 | -389.471598 | -389.470654 | -389.518278 | 41.728 | CCC(C)(C)C1(C)CO1 | CCC(C)(C)C1(C)CO1 | true | CCC(C)(C)C1(C)CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
19,650 | 5.19808 | 1.67935 | 1.59662 | 2.0529 | 63.14 | -0.2182 | 0.0517 | 0.2699 | 821.9582 | 0.11861 | -362.52301 | -362.51634 | -362.515396 | -362.55403 | 25.363 | OCC12C3C4C1N4C23 | OCC12C3C4C1N4C32 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 109.128 | 26.2118 | -0.9565 | 2 | 1 |
129,197 | 3.6323 | 1.22858 | 0.91806 | 3.6906 | 78 | -0.2376 | -0.095 | 0.1427 | 1,158.4772 | 0.091972 | -411.810416 | -411.803253 | -411.802308 | -411.842286 | 26.761 | N=C1NN=CC(=C1)C#N | N#Cc1cn[nH]c(=N)c1 | false | CCC1CCCC(C)C1 | N=c1cccn[nH]1 | 120.115 | 29.1574 | -0.23915 | 3 | 2 |
92,686 | 2.47608 | 1.46147 | 1.09665 | 4.8786 | 83.94 | -0.2046 | -0.0236 | 0.181 | 1,182.1933 | 0.171759 | -403.200094 | -403.191069 | -403.190125 | -403.233529 | 34.327 | CC1CC(=O)C(C)=CN1 | CC1=CNC(C)CC1=O | false | CC1CCC(C)C(C)C1 | O=C1C=CNCC1 | 125.171 | 35.9787 | 0.8411 | 2 | 1 |
97,835 | 4.04896 | 0.69187 | 0.62711 | 1.6526 | 75.87 | -0.26 | 0.0128 | 0.2728 | 1,729.6391 | 0.123454 | -437.839037 | -437.829863 | -437.828919 | -437.875257 | 31.68 | OCC#CC1COC1=N | N=C1OCC1C#CCO | false | CCCCC1CCC1C | N=C1CCO1 | 125.127 | 32.0305 | -0.39423 | 3 | 2 |
81,313 | 2.39238 | 1.74979 | 1.63374 | 5.1292 | 64.28 | -0.2407 | 0.008 | 0.2487 | 913.9844 | 0.126252 | -475.0225 | -475.015175 | -475.014231 | -475.054206 | 28.248 | OC1C2COC(=O)C1N2 | O=C1OCC2NC1C2O | false | CC1CCC2CC1C2C | O=C1OCC2CC1N2 | 129.115 | 27.6775 | -1.7555 | 4 | 2 |
76,925 | 1.97861 | 1.53351 | 1.00121 | 1.8829 | 76.65 | -0.2495 | -0.0328 | 0.2167 | 1,222.9524 | 0.156066 | -423.048333 | -423.03846 | -423.037516 | -423.083749 | 34.815 | CC1C(C=O)C(C)C1=O | CC1C(=O)C(C)C1C=O | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 126.155 | 32.889 | 0.6564 | 2 | 0 |
59,559 | 3.17481 | 1.23076 | 1.06978 | 1.4959 | 85.26 | -0.2346 | 0.0894 | 0.3239 | 1,253.1307 | 0.206739 | -388.279194 | -388.270542 | -388.269598 | -388.312324 | 34.466 | CC(C)C1OC2CC1C2 | CC(C)C1OC2CC1C2 | true | CC(C)C1CC2CC1C2 | C1OC2CC1C2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
41,344 | 3.11171 | 1.90731 | 1.58362 | 0.8264 | 65.9 | -0.2509 | 0.056 | 0.3069 | 868.9322 | 0.138874 | -458.91903 | -458.912885 | -458.911941 | -458.94923 | 26.04 | C1OC23COC(C2)OC13 | C1OC23COC(C2)OC13 | true | C1CC23CCC2CC1C3 | C1OC23COC(C2)OC13 | 128.127 | 27.913 | -0.0994 | 3 | 0 |
57,903 | 2.95886 | 1.21209 | 0.94093 | 3.1223 | 81.82 | -0.2299 | 0.0473 | 0.2773 | 1,318.4886 | 0.181016 | -420.415382 | -420.40498 | -420.404036 | -420.450997 | 36.755 | CC1CN1C(=O)N(C)C | CC1CN1C(=O)N(C)C | true | CC(C)C(C)C1CC1C | C1CN1 | 128.175 | 35.251 | 0.3721 | 1 | 0 |
108,197 | 2.99343 | 1.36822 | 1.26002 | 1.4323 | 84.3 | -0.2337 | 0.0798 | 0.3136 | 1,150.7035 | 0.208167 | -388.317633 | -388.309321 | -388.308377 | -388.350231 | 33.501 | CCC12CCC(CO1)C2 | CCC12CCC(CO1)C2 | true | CCC12CCC(CC1)C2 | C1CC2CC1CO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
76,920 | 2.29468 | 1.25016 | 1.0458 | 0.5567 | 84.08 | -0.2277 | 0.0841 | 0.3118 | 1,291.9092 | 0.191668 | -404.301784 | -404.291621 | -404.290677 | -404.336582 | 38.018 | CC1C(N2CC2)C1(C)O | CC1C(N2CC2)C1(C)O | true | CC1C(C2CC2)C1(C)C | C1CC1N1CC1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
114,160 | 4.87499 | 0.9313 | 0.87798 | 3.5569 | 74.22 | -0.2688 | -0.0095 | 0.2593 | 1,306.2168 | 0.136234 | -417.964581 | -417.956163 | -417.955218 | -417.997883 | 31.268 | OCC1CC2(CN12)C#N | N#CC12CC(CO)N1C2 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 124.143 | 30.5408 | -0.67102 | 3 | 1 |
101,145 | 3.53157 | 0.85448 | 0.82512 | 1.5924 | 88.61 | -0.2322 | 0.0268 | 0.259 | 1,560.6213 | 0.205593 | -388.311064 | -388.301018 | -388.300074 | -388.346566 | 37.055 | CCC(O)C1=CCCC1 | CCC(O)C1=CCCC1 | true | CCC(C)C1CCCC1 | C1=CCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
34,471 | 3.81387 | 1.52969 | 1.29213 | 4.5672 | 66.03 | -0.2448 | -0.0004 | 0.2444 | 937.3715 | 0.101831 | -436.638222 | -436.631693 | -436.630749 | -436.669171 | 25.547 | N#CC12OCC3OC1C23 | N#CC12OCC3OC1C32 | false | CCC12CCC3CC1C32 | C1OC2C3OC1C23 | 123.111 | 26.447 | -0.32382 | 3 | 0 |
86,637 | 2.16207 | 1.57216 | 1.04708 | 2.1228 | 69.93 | -0.2449 | -0.0517 | 0.1932 | 1,154.8191 | 0.133655 | -458.996233 | -458.987531 | -458.986587 | -459.030123 | 31.454 | CC1CC(=O)C(O1)C=O | CC1CC(=O)C(C=O)O1 | false | CCC1CC(C)CC1C | O=C1CCOC1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
66,929 | 2.12485 | 1.88403 | 1.47453 | 0.2798 | 88.68 | -0.2386 | 0.0881 | 0.3266 | 1,066.003 | 0.205167 | -351.119174 | -351.110277 | -351.109333 | -351.151657 | 36.067 | CC12C3CC(C13)C2(C)C | CC1(C)C2CC3C2C31C | false | CC1(C)C2CC3C2C31C | C1C2CC3C1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
48,292 | 2.12831 | 1.11173 | 0.88105 | 3.0481 | 72.14 | -0.271 | -0.0617 | 0.2093 | 1,325.3508 | 0.109739 | -416.765726 | -416.75601 | -416.755066 | -416.80246 | 32.943 | O=CC(NCC#C)C#N | C#CCNC(C#N)C=O | false | CCCCC(CC)CC | 122.127 | 32.3007 | -0.69972 | 3 | 1 | |
121,845 | 3.93569 | 0.70558 | 0.69553 | 2.1449 | 86.76 | -0.2541 | 0.0765 | 0.3306 | 1,820.7576 | 0.225484 | -426.634145 | -426.622382 | -426.621438 | -426.671359 | 42.591 | CCOCC(C)(O)CC | CCOCC(C)(O)CC | true | CCCCC(C)(C)CC | 132.203 | 37.4078 | 1.1839 | 2 | 1 | |
117,111 | 2.48417 | 1.07404 | 0.79061 | 2.1146 | 70.89 | -0.2828 | -0.0032 | 0.2796 | 1,430.1151 | 0.134031 | -455.156447 | -455.146481 | -455.145537 | -455.192347 | 34.519 | CCOC(=N)C(O)C#N | CCOC(=N)C(O)C#N | true | CCCC(C)C(C)CC | 128.131 | 30.9725 | -0.11535 | 4 | 2 | |
65,886 | 4.11682 | 0.75833 | 0.7092 | 1.1925 | 91.65 | -0.2465 | -0.0198 | 0.2267 | 1,594.8709 | 0.133532 | -384.615018 | -384.605712 | -384.604768 | -384.649584 | 33.856 | CC1(COC1)C#CC#C | C#CC#CC1(C)COC1 | false | CCCCC1(C)CCC1 | C1COC1 | 120.151 | 35.535 | 0.6595 | 1 | 0 |
3,499 | 7.42468 | 2.04823 | 1.93847 | 2.2163 | 54.54 | -0.2667 | 0.0094 | 0.2761 | 649.7046 | 0.090789 | -323.312767 | -323.307253 | -323.306309 | -323.34206 | 20.65 | N#CC1C2CC1O2 | N#CC1C2CC1O2 | true | CCC1C2CC1C2 | C1C2CC1O2 | 95.101 | 22.381 | 0.29728 | 2 | 0 |
92,554 | 2.53418 | 1.62009 | 1.5232 | 0.2228 | 86.95 | -0.2557 | 0.076 | 0.3317 | 1,051.986 | 0.209879 | -351.171099 | -351.163443 | -351.162499 | -351.203052 | 31.836 | CC1CC2CCC3C1C23 | CC1CC2CCC3C1C23 | true | CC1CC2CCC3C1C23 | C1CC2C3CCC1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
110,362 | 4.23739 | 1.02203 | 0.99204 | 0.0833 | 89.61 | -0.245 | 0.0991 | 0.3441 | 1,341.9383 | 0.20838 | -351.122854 | -351.114885 | -351.113941 | -351.155356 | 32.675 | CCC1C2C1C1CC2C1 | CCC1C2C3CC(C3)C12 | false | CCC1C2C3CC(C3)C12 | C1C2CC1C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
89,642 | 3.95465 | 1.02888 | 0.95192 | 1.3762 | 83.15 | -0.2329 | 0.0757 | 0.3085 | 1,312.4399 | 0.182733 | -387.043597 | -387.034977 | -387.034033 | -387.07701 | 33.824 | OC1CC2(CC12)C1CC1 | OC1CC2(C3CC3)CC12 | false | CC1CC2(C3CC3)CC12 | C1CC1C12CCC1C2 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
116,420 | 2.85005 | 1.29076 | 0.9395 | 5.2935 | 75.77 | -0.2448 | 0.0171 | 0.2619 | 1,252.5017 | 0.17403 | -440.338151 | -440.329715 | -440.328771 | -440.371443 | 32.344 | OCC1CCCNC1=O | O=C1NCCCC1CO | false | CCC1CCCCC1C | O=C1CCCCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
79,748 | 2.3247 | 1.71306 | 1.33304 | 1.6176 | 85 | -0.2199 | 0.0824 | 0.3023 | 1,091.1176 | 0.195481 | -367.172964 | -367.164562 | -367.163618 | -367.205227 | 33.934 | CC1C2N3CC3CC12C | CC1C2N3CC3CC12C | true | CC1C2C3CC3CC12C | C1C2CC2N2CC12 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
85,722 | 2.53095 | 1.3929 | 1.02661 | 3.3711 | 74.67 | -0.2719 | 0.0133 | 0.2852 | 1,146.8827 | 0.123049 | -400.714098 | -400.705337 | -400.704393 | -400.74771 | 32.472 | OC1CC(C#C)C1C#N | C#CC1CC(O)C1C#N | false | CCC1CC(C)C1CC | C1CCC1 | 121.139 | 32.0498 | 0.14018 | 2 | 1 |
53,753 | 4.93116 | 0.58693 | 0.55246 | 3.8294 | 83.56 | -0.2485 | -0.0145 | 0.234 | 1,988.8973 | 0.146322 | -401.940573 | -401.930494 | -401.92955 | -401.978359 | 34.86 | NC(=O)C#CCC1CC1 | NC(=O)C#CCC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 123.155 | 34.3114 | 0.2752 | 1 | 1 |
9,935 | 3.23321 | 1.54099 | 1.41362 | 1.5453 | 68.57 | -0.233 | 0.0185 | 0.2514 | 956.7258 | 0.12717 | -383.681767 | -383.672873 | -383.671929 | -383.714674 | 32.895 | CC1C(O)C1(O)C#C | C#CC1(O)C(C)C1O | false | CCC1(C)C(C)C1C | C1CC1 | 112.128 | 28.9536 | -0.6387 | 2 | 2 |
104,121 | 2.53529 | 1.32578 | 1.14465 | 4.2701 | 76.19 | -0.25 | 0.0579 | 0.3078 | 1,189.9219 | 0.170422 | -440.322645 | -440.313452 | -440.312508 | -440.356665 | 34.325 | CCC1(C)COC(=N)O1 | CCC1(C)COC(=N)O1 | true | CCC1(C)CCC(C)C1 | N=C1OCCO1 | 129.159 | 33.4597 | 1.13667 | 3 | 1 |
38,725 | 2.50106 | 2.02318 | 1.55265 | 1.6108 | 80.51 | -0.2281 | 0.0782 | 0.3063 | 956.4219 | 0.186616 | -387.074021 | -387.067158 | -387.066214 | -387.104705 | 29.707 | C1C2OC3CC12CCC3 | C1CC2CC3(C1)CC3O2 | false | C1CC2CC3CC3(C1)C2 | C1CC2CC3(C1)CC3O2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
64,727 | 4.05322 | 1.09565 | 1.04198 | 2.3232 | 71.91 | -0.2505 | 0.0149 | 0.2654 | 1,166.5911 | 0.135631 | -417.970298 | -417.962013 | -417.961068 | -418.00334 | 31.326 | OC1(CC#N)CN2CC12 | N#CCC1(O)CN2CC21 | false | CCCC1(C)CC2CC21 | C1CN2CC12 | 124.143 | 30.5408 | -0.67102 | 3 | 1 |
5,000 | 3.29944 | 2.42291 | 1.40902 | 1.9896 | 69.26 | -0.2276 | -0.0607 | 0.1668 | 833.9172 | 0.108137 | -378.750221 | -378.743378 | -378.742434 | -378.78126 | 25.639 | CC1=NC=COC1=N | Cc1nccoc1=N | false | CC1CCCCC1C | N=c1cncco1 | 110.116 | 27.0947 | 0.46249 | 3 | 1 |
42,939 | 2.5397 | 2.18509 | 1.52042 | 4.0614 | 67.4 | -0.2355 | -0.0146 | 0.2209 | 876.3518 | 0.12667 | -437.855381 | -437.848942 | -437.847998 | -437.886029 | 26.191 | O=C1C2CC(O2)C2CN12 | O=C1C2CC(O2)C2CN12 | true | CC1C2CC(C2)C2CC12 | O=C1C2CC(O2)C2CN12 | 125.127 | 28.779 | -0.6317 | 2 | 0 |
15,491 | 3.55447 | 2.01172 | 1.29495 | 1.62 | 67.88 | -0.2392 | -0.0232 | 0.216 | 884.6493 | 0.109762 | -374.929137 | -374.922313 | -374.921369 | -374.960323 | 25.017 | N=CN1C=NCC1=N | N=CN1C=NCC1=N | true | CCC1CCCC1C | N=C1CN=CN1 | 110.12 | 31.7084 | -0.08536 | 3 | 2 |
123,474 | 5.37271 | 0.98799 | 0.87715 | 6.4096 | 66.33 | -0.2811 | -0.0148 | 0.2663 | 1,255.7019 | 0.113766 | -450.076498 | -450.068996 | -450.068051 | -450.110032 | 26.402 | C(C1CO1)N1C=NN=N1 | c1nnnn1CC1CO1 | false | C1CCC(CC2CC2)C1 | c1nnnn1CC1CO1 | 126.119 | 27.557 | -0.9281 | 5 | 0 |
126,505 | 3.08192 | 0.99561 | 0.79646 | 4.2126 | 79.19 | -0.2539 | -0.0286 | 0.2253 | 1,471.0137 | 0.157764 | -419.209235 | -419.199694 | -419.19875 | -419.244974 | 33.451 | CCCC1=C(C)N=NO1 | CCCc1onnc1C | false | CCCC1CCCC1C | c1conn1 | 126.159 | 33.03 | 1.33052 | 3 | 0 |
127,045 | 6.82663 | 0.79995 | 0.72298 | 2.4544 | 73.53 | -0.2139 | 0.0286 | 0.2425 | 1,545.9444 | 0.135676 | -455.142297 | -455.133413 | -455.132468 | -455.176275 | 32.432 | CCOC1=NOC(N)=C1 | CCOc1cc(N)on1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 128.131 | 32.0844 | 0.6555 | 4 | 1 |
67,398 | 2.82967 | 1.58235 | 1.41257 | 1.6625 | 68.66 | -0.2328 | -0.0167 | 0.2161 | 955.511 | 0.125304 | -437.861146 | -437.854031 | -437.853086 | -437.892496 | 28.552 | OC12C3NC1CC(=O)C23 | O=C1CC2NC3C1C23O | false | CC1CC2CC3C1C23C | O=C1CC2NC3C1C23 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
63,487 | 3.27941 | 1.06892 | 0.94169 | 3.9793 | 73.05 | -0.2632 | 0.031 | 0.2942 | 1,271.7713 | 0.144493 | -439.085214 | -439.075394 | -439.07445 | -439.119655 | 36.434 | CC1(O)CC1(O)CC#N | CC1(O)CC1(O)CC#N | true | CCCC1(C)CC1(C)C | C1CC1 | 127.143 | 30.4206 | -0.21412 | 3 | 2 |
75,619 | 2.05853 | 1.67376 | 1.08059 | 1.6886 | 75.62 | -0.2386 | -0.0257 | 0.2129 | 1,162.1803 | 0.156439 | -423.017793 | -423.008438 | -423.007494 | -423.052023 | 34.214 | CC1C(=O)C(C)C11CO1 | CC1C(=O)C(C)C12CO2 | false | CC1C(C)C2(CC2)C1C | O=C1CC2(CO2)C1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
34,752 | 2.96506 | 1.71776 | 1.52871 | 5.2285 | 70.91 | -0.2454 | 0.0109 | 0.2563 | 904.5471 | 0.127733 | -396.883215 | -396.876513 | -396.875569 | -396.914268 | 26.636 | N#CC1C2NCC3C2N13 | N#CC1C2NCC3C2N13 | true | CCC1C2CCC3C1C23 | C1NC2CN3C1C23 | 121.143 | 30.6067 | -1.08322 | 3 | 1 |
18,317 | 4.1568 | 2.01907 | 1.46662 | 3.1892 | 68.3 | -0.2068 | -0.0051 | 0.2017 | 827.6042 | 0.121118 | -362.672959 | -362.666573 | -362.665628 | -362.703376 | 24.995 | O=C1NC=C2CCC12 | O=C1NC=C2CCC12 | true | CC1CCC2CCC12 | O=C1NC=C2CCC12 | 109.128 | 28.9497 | 0.4101 | 1 | 1 |
42,865 | 2.50486 | 1.70751 | 1.44478 | 1.8421 | 77.1 | -0.2276 | -0.0168 | 0.2108 | 984.7606 | 0.150221 | -401.944279 | -401.936929 | -401.935984 | -401.975981 | 29.183 | O=C1C2CCC=CC1N2 | O=C1C2C=CCCC1N2 | false | CC1C2CCCCC1C2 | O=C1C2C=CCCC1N2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
117,836 | 2.36116 | 0.96007 | 0.83516 | 1.379 | 78.05 | -0.256 | 0.0672 | 0.3232 | 1,513.801 | 0.202173 | -462.551711 | -462.539902 | -462.538957 | -462.589041 | 42.148 | CCC(O)(CO)CCO | CCC(O)(CO)CCO | true | CCCC(C)(CC)CC | 134.175 | 34.0294 | -0.4978 | 3 | 3 | |
127,297 | 5.38457 | 1.32779 | 1.0725 | 5.32 | 69.35 | -0.2472 | -0.0647 | 0.1826 | 1,032.6268 | 0.090244 | -448.883563 | -448.87649 | -448.875546 | -448.915502 | 25.714 | CN1C=C2ON=NC2=N1 | Cn1cc2onnc2n1 | false | CC1CC2CCCC2C1 | c1[nH]nc2nnoc12 | 124.103 | 28.57 | -0.0437 | 5 | 0 |
9,785 | 3.01467 | 1.61444 | 1.40093 | 4.9733 | 68.2 | -0.2772 | 0.0333 | 0.3105 | 965.0221 | 0.140624 | -363.863207 | -363.8546 | -363.853656 | -363.896141 | 31.756 | CC(C#N)C1(O)CC1 | CC(C#N)C1(O)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 111.144 | 28.9608 | 0.67098 | 2 | 1 |
90,508 | 2.78101 | 1.2903 | 1.05234 | 4.6851 | 79.09 | -0.2406 | 0.0342 | 0.2747 | 1,183.3079 | 0.159755 | -382.035235 | -382.026622 | -382.025678 | -382.068725 | 32.368 | CC1CC2C(CC#N)N12 | CC1CC2C(CC#N)N12 | true | CCCC1C2CC(C)C12 | C1CN2CC12 | 122.171 | 33.724 | 0.74508 | 2 | 0 |
2,530 | 2.97259 | 2.07067 | 1.29638 | 1.3403 | 66.08 | -0.2611 | 0.0549 | 0.316 | 933.0347 | 0.145877 | -309.684774 | -309.675988 | -309.675044 | -309.717777 | 31.119 | CCC(CO)C#C | C#CC(CC)CO | false | CCC(CC)CC | 98.145 | 29.6998 | 0.6381 | 1 | 1 | |
58,408 | 2.34275 | 1.14236 | 0.80908 | 5.4772 | 74.29 | -0.2699 | -0.0471 | 0.2228 | 1,413.989 | 0.155114 | -460.194914 | -460.184575 | -460.18363 | -460.231138 | 35.802 | CC(C)C(OC=O)C=O | CC(C)C(C=O)OC=O | false | CCCC(CC)C(C)C | 130.143 | 31.839 | 0.3829 | 3 | 0 | |
77,093 | 3.13076 | 1.10627 | 0.92099 | 4.2545 | 84.62 | -0.2822 | 0.0308 | 0.313 | 1,310.2931 | 0.170878 | -366.011769 | -366.002855 | -366.001911 | -366.045466 | 33.863 | CC1C(CC11CC1)C#N | CC1C(C#N)CC12CC2 | false | CCC1CC2(CC2)C1C | C1CC2(C1)CC2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
22,211 | 3.64938 | 0.93864 | 0.75005 | 4.4572 | 73.48 | -0.2574 | -0.0519 | 0.2055 | 1,429.3771 | 0.123192 | -471.203838 | -471.194441 | -471.193497 | -471.238663 | 33.083 | CC(=NO)C(=N)NC=O | CC(=NO)C(=N)NC=O | true | CCCC(C)C(C)CC | 129.119 | 31.8219 | -0.44023 | 4 | 3 | |
89,548 | 5.5705 | 0.84948 | 0.84329 | 4.0205 | 80.78 | -0.2457 | 0.039 | 0.2847 | 1,433.3001 | 0.170711 | -403.171373 | -403.16266 | -403.161716 | -403.204988 | 33.541 | CC1CC2(C1)CC(=O)N2 | CC1CC2(CC(=O)N2)C1 | false | CC1CC2(C1)CC(C)C2 | O=C1CC2(CCC2)N1 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
54,437 | 3.29809 | 1.19251 | 1.01028 | 2.1877 | 74.66 | -0.2505 | -0.0427 | 0.2079 | 1,183.1131 | 0.134014 | -421.841689 | -421.833184 | -421.83224 | -421.875418 | 31.525 | CC(=O)C12CC1C(=O)C2 | CC(=O)C12CC(=O)C1C2 | false | CC1CC2(C(C)C)CC12 | O=C1CC2CC12 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
69,266 | 2.74678 | 1.54298 | 1.14731 | 4.5785 | 72.17 | -0.2623 | -0.009 | 0.2534 | 1,085.9401 | 0.148903 | -439.103628 | -439.095593 | -439.094649 | -439.136349 | 30.663 | CC12CCOC(=O)C1N2 | CC12CCOC(=O)C1N2 | true | CC1CCCC2(C)CC12 | O=C1OCCC2NC12 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
83,207 | 2.54944 | 1.49148 | 1.23471 | 4.5672 | 79 | -0.2417 | 0.0304 | 0.2722 | 1,086.1763 | 0.161382 | -382.071724 | -382.063431 | -382.062487 | -382.104539 | 31.683 | CC1C2CNC(C#N)C12 | CC1C2CNC(C#N)C12 | true | CCC1CCC2C(C)C12 | C1NCC2CC12 | 122.171 | 33.5477 | 0.36388 | 2 | 1 |
31,574 | 3.21095 | 1.1831 | 0.87877 | 0.4131 | 76.63 | -0.2048 | 0.034 | 0.2388 | 1,332.3273 | 0.146525 | -439.132977 | -439.123531 | -439.122587 | -439.167363 | 33.222 | COC1=NC(C)=C(C)O1 | COc1nc(C)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 127.143 | 32.529 | 1.30004 | 3 | 0 |
68,658 | 5.24095 | 0.89179 | 0.87236 | 2.9367 | 75.2 | -0.2577 | 0.0181 | 0.2758 | 1,346.4768 | 0.146857 | -439.02968 | -439.021176 | -439.020232 | -439.063599 | 32.04 | OC12CC(C1)(C2)OC=N | N=COC12CC(O)(C1)C2 | false | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 127.143 | 31.4005 | 0.27747 | 3 | 2 |
82,561 | 2.82624 | 1.7296 | 1.369 | 0.8801 | 75 | -0.2335 | 0.0695 | 0.3031 | 988.6621 | 0.16077 | -422.968163 | -422.960969 | -422.960025 | -422.999313 | 30.008 | OC1C2CC3(CCC13)O2 | OC1C2CC3(CCC13)O2 | true | CC1C2CC3(CCC13)C2 | C1CC23CC(CC12)O3 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
119,810 | 5.72119 | 0.75635 | 0.67919 | 3.1575 | 78.03 | -0.2422 | -0.0072 | 0.235 | 1,652.2739 | 0.159467 | -419.274644 | -419.265492 | -419.264548 | -419.309637 | 33.043 | CCCC1=NCC(=O)N1 | CCCC1=NCC(=O)N1 | true | CCCC1CCC(C)C1 | O=C1CN=CN1 | 126.159 | 35.3527 | 0.3148 | 2 | 1 |
131,991 | 4.88607 | 1.10144 | 0.89882 | 3.7993 | 58.6 | -0.2918 | -0.111 | 0.1808 | 1,145.4027 | 0.065232 | -525.71922 | -525.712231 | -525.711287 | -525.751338 | 25.129 | OC1=NOC(=C1)N(=O)=O | O=[N+]([O-])c1cc(O)no1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 130.059 | 24.8222 | 0.2884 | 5 | 1 |
15,650 | 3.48677 | 1.81538 | 1.26337 | 4.0098 | 58.67 | -0.255 | -0.0266 | 0.2285 | 902.1657 | 0.108678 | -415.899839 | -415.892676 | -415.891732 | -415.931608 | 26.015 | OCC1N=CNC1=O | O=C1NC=NC1CO | false | CCC1CCCC1C | O=C1CN=CN1 | 114.104 | 27.5085 | -1.4946 | 3 | 2 |
112,075 | 2.40197 | 1.41134 | 1.02642 | 2.5474 | 72.86 | -0.2507 | -0.0355 | 0.2153 | 1,193.336 | 0.146998 | -439.105828 | -439.096998 | -439.096054 | -439.140412 | 31.353 | CCC1N=COC1C=O | CCC1N=COC1C=O | true | CCC1CCCC1CC | C1=NCCO1 | 127.143 | 33.508 | 0.391 | 3 | 0 |
47,184 | 2.4076 | 1.75736 | 1.06234 | 2.8561 | 71.61 | -0.2609 | -0.0561 | 0.2048 | 1,065.6931 | 0.115132 | -453.990041 | -453.982576 | -453.981631 | -454.022527 | 27.916 | N=C1NC(=O)OCC=C1 | N=C1C=CCOC(=O)N1 | false | CC1CCCCC(C)C1 | N=C1C=CCOC(=O)N1 | 126.115 | 31.3504 | 0.25967 | 3 | 2 |
104,824 | 1.99763 | 1.40412 | 1.19964 | 0.9326 | 75.04 | -0.2405 | -0.0275 | 0.213 | 1,188.26 | 0.169207 | -440.276632 | -440.266635 | -440.26569 | -440.312082 | 36.001 | CCC1(CO)NCC1=O | CCC1(CO)NCC1=O | true | CCC1(CC)CCC1C | O=C1CNC1 | 129.159 | 33.1175 | -0.7002 | 3 | 2 |
110,808 | 2.40025 | 1.38946 | 1.07196 | 3.6254 | 80.1 | -0.2487 | 0.0236 | 0.2724 | 1,189.5295 | 0.159574 | -382.038678 | -382.030049 | -382.029105 | -382.072372 | 32.236 | CCN1C2CC(C#N)C12 | CCN1C2CC(C#N)C21 | false | CCC1CC2C(CC)C12 | C1CC2NC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
61,471 | 2.52325 | 0.887 | 0.81957 | 0.7685 | 90.71 | -0.254 | 0.0482 | 0.3021 | 1,543.863 | 0.178518 | -349.897041 | -349.886118 | -349.885174 | -349.9333 | 40.105 | CC(CC(C)C#C)C#C | C#CC(C)CC(C)C#C | false | CCC(C)CC(C)CC | 120.195 | 40.611 | 1.9151 | 0 | 0 | |
99,403 | 2.09129 | 1.34033 | 0.83762 | 5.6286 | 76.2 | -0.2338 | -0.083 | 0.1508 | 1,345.1729 | 0.13233 | -455.148323 | -455.13772 | -455.136776 | -455.185448 | 35.206 | CNC(=NC)C(=O)C=O | CN=C(NC)C(=O)C=O | false | CCC(C)C(CC)CC | 128.131 | 33.4897 | -0.9979 | 3 | 1 | |
132,427 | 3.22899 | 1.41673 | 0.99075 | 2.6385 | 70.81 | -0.2317 | -0.0658 | 0.1659 | 1,107.7499 | 0.100461 | -478.001618 | -477.993992 | -477.993048 | -478.033947 | 28.325 | CC1=CN=C(F)C(=N)O1 | Cc1cnc(F)c(=N)o1 | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
61,629 | 3.11746 | 0.86152 | 0.78919 | 2.8165 | 76.96 | -0.2367 | 0.0077 | 0.2444 | 1,492.5533 | 0.1578 | -419.176556 | -419.166803 | -419.165858 | -419.211867 | 35.126 | CN1CC1CC(O)C#N | CN1CC1CC(O)C#N | true | CCC(C)CC1CC1C | C1CN1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
6,496 | 3.68453 | 1.44409 | 1.22299 | 4.1195 | 64.47 | -0.2318 | 0.0392 | 0.271 | 1,012.4928 | 0.140852 | -401.017758 | -401.009085 | -401.00814 | -401.051402 | 32.108 | NC(=O)CC1(O)CC1 | NC(=O)CC1(O)CC1 | true | CC(C)CC1(C)CC1 | C1CC1 | 115.132 | 27.9952 | -0.6133 | 2 | 2 |
114,168 | 3.72848 | 0.94096 | 0.82318 | 3.2798 | 85.53 | -0.2424 | -0.016 | 0.2264 | 1,452.695 | 0.181704 | -387.084408 | -387.075251 | -387.074306 | -387.118517 | 34.323 | CCC1CC2(CC12)C=O | CCC1CC2(C=O)CC12 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
52,701 | 3.97432 | 0.69243 | 0.60527 | 6.8408 | 78.42 | -0.2461 | 0.0189 | 0.265 | 1,795.4694 | 0.146562 | -439.09962 | -439.0895 | -439.088556 | -439.136701 | 35.06 | CC#CC([NH3+])CC([O-])=O | CC#CC([NH3+])CC(=O)[O-] | false | CCCC(C)CC(C)C | 127.143 | 29.7501 | -2.2398 | 2 | 1 | |
88,013 | 2.68513 | 1.38248 | 1.17256 | 2.0261 | 83.8 | -0.2309 | 0.0728 | 0.3038 | 1,167.3624 | 0.182603 | -383.200218 | -383.191452 | -383.190508 | -383.233514 | 33.883 | CN1CC11CCC11CN1 | CN1CC12CCC21CN1 | false | CC1CC12CCC21CC1 | C1CC2(CN2)C12CN2 | 124.187 | 35.3287 | -0.1936 | 2 | 1 |
20,634 | 3.90872 | 1.86779 | 1.27381 | 3.8225 | 69.65 | -0.2368 | -0.0695 | 0.1673 | 909.5698 | 0.107325 | -378.711668 | -378.704625 | -378.70368 | -378.743005 | 26.044 | CC1=CC(=N)ON=C1 | Cc1cnoc(=N)c1 | false | CC1CCCC(C)C1 | N=c1cccno1 | 110.116 | 27.0947 | 0.46249 | 3 | 1 |
11,658 | 3.08021 | 2.10097 | 1.562 | 1.0316 | 62.29 | -0.2528 | -0.046 | 0.2067 | 825.0359 | 0.118591 | -399.727552 | -399.720357 | -399.719413 | -399.759291 | 26.66 | OC1C2CC1(N2)C=O | O=CC12CC(N1)C2O | false | CCC12CC(C1)C2C | C1C2CC1N2 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
116,759 | 4.03894 | 0.6646 | 0.66046 | 4.5047 | 84.55 | -0.2432 | 0.0103 | 0.2535 | 1,838.0095 | 0.19025 | -441.487184 | -441.475898 | -441.474954 | -441.524498 | 39.971 | COC=NCC(C)(C)O | COC=NCC(C)(C)O | true | CCCCCC(C)(C)C | 131.175 | 36.6658 | 0.432 | 3 | 1 | |
83,813 | 2.3798 | 1.72725 | 1.50345 | 2.5024 | 72.22 | -0.2319 | 0.0094 | 0.2413 | 982.561 | 0.148133 | -439.077286 | -439.069154 | -439.06821 | -439.109438 | 31.598 | CC12N=COCC1C2O | CC12N=COCC1C2O | true | CC1C2CCCCC12C | C1=NC2CC2CO1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
133,837 | 3.70512 | 1.39074 | 1.07965 | 3.4981 | 83.64 | -0.2225 | -0.1124 | 0.1101 | 1,062.7157 | 0.108719 | -379.539084 | -379.530886 | -379.529941 | -379.571964 | 30.537 | CC12C3C4N=C(C=C14)N23 | CC12C3=CC4=NC3C1N42 | false | CC12C3CC4CC3C1C42 | C1=C2C3N=C1N1C2C31 | 118.139 | 33.338 | 0.1636 | 2 | 0 |
111,457 | 2.09419 | 1.63469 | 1.02366 | 1.2736 | 87.92 | -0.222 | 0.0212 | 0.2432 | 1,246.9102 | 0.194809 | -367.20618 | -367.197115 | -367.196171 | -367.239849 | 34.933 | CCC1C2NC2C=C1C | CCC1C(C)=CC2NC21 | false | CCC1C(C)CC2CC21 | C1=CC2NC2C1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
115,958 | 2.58575 | 1.55544 | 1.23114 | 0.4531 | 77.69 | -0.2575 | 0.0775 | 0.3349 | 1,112.0461 | 0.184171 | -424.216775 | -424.208373 | -424.207429 | -424.250143 | 31.811 | COC1OCC2CCC12 | COC1OCC2CCC21 | false | CCC1CCC2CCC12 | C1CC2COCC12 | 128.171 | 32.963 | 1.0153 | 2 | 0 |
38,651 | 2.67362 | 2.09649 | 1.47608 | 1.5742 | 79.25 | -0.2323 | 0.0243 | 0.2566 | 932.0788 | 0.162581 | -385.873965 | -385.867339 | -385.866395 | -385.904767 | 27.723 | C1C2OC3CC=CC1C23 | C1=CC2CC3OC(C1)C23 | false | C1CC2CC3CC(C1)C23 | C1=CC2CC3OC(C1)C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
57,859 | 2.23893 | 1.29801 | 0.97428 | 3.3713 | 79.53 | -0.2404 | 0.0172 | 0.2576 | 1,283.1309 | 0.156844 | -419.186112 | -419.175188 | -419.174244 | -419.222564 | 37.962 | CN(C)C(=O)C(N)C#C | C#CC(N)C(=O)N(C)C | false | CCC(C)C(C)C(C)C | 126.159 | 35.5024 | -0.9649 | 2 | 1 | |
73,942 | 3.1525 | 1.30352 | 0.9329 | 4.4359 | 79.55 | -0.2582 | -0.0655 | 0.1927 | 1,181.5373 | 0.111278 | -420.657271 | -420.648766 | -420.647822 | -420.690659 | 30.729 | CC1=C(COC1=O)C#C | C#CC1=C(C)C(=O)OC1 | false | CCC1CCC(C)C1C | O=C1C=CCO1 | 122.123 | 32.492 | 0.4929 | 2 | 0 |
70,478 | 3.26336 | 1.02167 | 0.90716 | 2.5927 | 74.02 | -0.252 | 0.0034 | 0.2554 | 1,317.251 | 0.146237 | -439.0639 | -439.055102 | -439.054158 | -439.09836 | 31.767 | CC12CN1CC2OC=O | CC12CN1CC2OC=O | true | CCCC1CC2CC12C | C1CN2CC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
97,198 | 3.56881 | 1.08622 | 0.87286 | 1.6364 | 79.34 | -0.2458 | 0.0192 | 0.2651 | 1,364.4921 | 0.170775 | -440.302471 | -440.29327 | -440.292325 | -440.336731 | 33.673 | CN=C1CC(C)OCO1 | CN=C1CC(C)OCO1 | true | CCC1CCCC(C)C1 | N=C1CCOCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
72,304 | 2.29243 | 1.97675 | 1.54282 | 2.9186 | 74.05 | -0.2249 | -0.0485 | 0.1763 | 935.8546 | 0.1346 | -417.866302 | -417.858408 | -417.857464 | -417.898055 | 31.186 | CC12C3NC1=NCC23O | CC12C3=NCC1(O)C2N3 | false | CC12CCC3CC1C32C | C1N=C2NC3C1C23 | 124.143 | 32.2825 | -0.8787 | 3 | 2 |
118,375 | 1.70252 | 1.21051 | 0.73826 | 1.0804 | 77.65 | -0.2606 | -0.0053 | 0.2553 | 1,503.9672 | 0.146797 | -398.146959 | -398.136913 | -398.135969 | -398.182952 | 34.675 | CCNC(CC#N)C#N | CCNC(C#N)CC#N | false | CCCC(CC)CCC | 123.159 | 33.3077 | 0.40176 | 3 | 1 | |
7,882 | 4.08758 | 1.84877 | 1.27328 | 3.192 | 66.03 | -0.2259 | -0.0532 | 0.1727 | 873.952 | 0.097313 | -394.849437 | -394.842204 | -394.84126 | -394.880794 | 26.969 | NC1=CC(=O)NC1=N | N=C1NC(=O)C=C1N | false | CC1CC(C)C(C)C1 | N=C1C=CC(=O)N1 | 111.104 | 28.1398 | -1.06393 | 3 | 3 |
3,233 | 5.53508 | 2.68277 | 2.34024 | 3.3066 | 56.68 | -0.2193 | 0.0611 | 0.2803 | 613.7265 | 0.112613 | -324.473847 | -324.467877 | -324.466933 | -324.503185 | 23.424 | CC12OC1C1NC21 | CC12OC1C1NC12 | false | CC12CC1C1CC12 | N1C2C1C1OC21 | 97.117 | 23.9897 | -0.5021 | 2 | 1 |
110,468 | 3.86951 | 1.44048 | 1.28645 | 2.9017 | 72.87 | -0.2339 | 0.066 | 0.2999 | 1,004.859 | 0.149867 | -401.882523 | -401.875703 | -401.874759 | -401.913737 | 28.043 | OCC1C2C3C2C2C3N12 | OCC1C2C3C2C2C3N12 | true | CCC1C2C3C2C2C1C32 | C1C2C3C2C2C3N12 | 123.155 | 30.7588 | -0.7105 | 2 | 1 |
64,009 | 2.7925 | 1.54703 | 1.28937 | 3.3386 | 71.39 | -0.2491 | 0.0164 | 0.2655 | 1,026.4279 | 0.147632 | -439.058519 | -439.050498 | -439.049554 | -439.090562 | 31.571 | CC1(O)CN=C2OCC12 | CC1(O)CN=C2OCC21 | false | CC1(C)CCC2CCC21 | C1CC2COC2=N1 | 127.143 | 32.3678 | -0.2041 | 3 | 1 |
132,668 | 3.20895 | 1.29839 | 0.92437 | 3.2661 | 67.98 | -0.2096 | -0.0011 | 0.2085 | 1,137.061 | 0.100609 | -481.856407 | -481.84881 | -481.847866 | -481.888271 | 29.488 | OC1=CC=C(F)C=C1O | Oc1ccc(F)cc1O | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 128.102 | 29.7296 | 1.2369 | 2 | 2 |
99,578 | 2.31946 | 1.11999 | 0.80914 | 1.8944 | 78.49 | -0.2635 | -0.0405 | 0.2229 | 1,421.774 | 0.155481 | -423.004692 | -422.994423 | -422.993479 | -423.040245 | 36.995 | CCC(C#C)C(O)C=O | C#CC(CC)C(O)C=O | false | CCC(C)C(CC)CC | 126.155 | 34.6848 | 0.2056 | 2 | 1 |
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