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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
81,763 | 3.30115 | 1.27033 | 1.08471 | 3.0458 | 67.16 | -0.2616 | -0.0032 | 0.2583 | 1,086.6543 | 0.112709 | -453.902126 | -453.893894 | -453.89295 | -453.935402 | 30.446 | OC1C2NC2(C#N)C1O | N#CC12NC1C(O)C2O | false | CCC12CC1C(C)C2C | C1CC2NC12 | 126.115 | 27.2813 | -2.04402 | 4 | 3 |
126,393 | 3.40264 | 1.11352 | 0.89235 | 1.934 | 75.21 | -0.23 | 0.0322 | 0.2621 | 1,331.841 | 0.14827 | -435.311563 | -435.30227 | -435.301326 | -435.346446 | 32.832 | CCC1=NN(C)C(O)=N1 | CCc1nc(O)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1nc[nH]n1 | 127.147 | 32.0458 | 0.0831 | 4 | 1 |
103,007 | 2.02622 | 1.37428 | 1.175 | 3.7957 | 81.01 | -0.2609 | 0.0204 | 0.2812 | 1,211.6835 | 0.168408 | -403.143864 | -403.133479 | -403.132535 | -403.178909 | 37.002 | COC1(C#N)C(C)C1C | COC1(C#N)C(C)C1C | true | CCC1(CC)C(C)C1C | C1CC1 | 125.171 | 33.681 | 1.18098 | 2 | 0 |
16,437 | 3.39907 | 2.29503 | 1.72357 | 1.501 | 67.88 | -0.2206 | 0.0682 | 0.2888 | 807.4233 | 0.140585 | -363.744602 | -363.737424 | -363.73648 | -363.775464 | 28.081 | CN1C2C3OC2C13C | CN1C2C3OC2C31C | false | CC1C2C3CC2C13C | N1C2C3OC2C13 | 111.144 | 28.617 | -0.1599 | 2 | 0 |
86,238 | 2.49988 | 1.19507 | 0.86435 | 2.8118 | 77.47 | -0.253 | 0.0546 | 0.3076 | 1,324.2519 | 0.157893 | -422.996026 | -422.986512 | -422.985567 | -423.031173 | 35.574 | OC1CC(O)C(C1)C#C | C#CC1CC(O)CC1O | false | CCC1CC(C)CC1C | C1CCCC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
31,319 | 2.23568 | 1.77286 | 0.99753 | 3.5381 | 67.54 | -0.2677 | -0.0559 | 0.2118 | 1,081.1184 | 0.09007 | -452.778611 | -452.770789 | -452.769845 | -452.811793 | 27.45 | OCC1=C(OC=N1)C#N | N#Cc1ocnc1CO | false | CCC1CCCC1CC | c1cocn1 | 124.099 | 27.1408 | 0.03858 | 4 | 1 |
23,226 | 3.39039 | 1.33541 | 1.1324 | 1.0627 | 75.11 | -0.2379 | 0.0117 | 0.2496 | 1,097.1461 | 0.148743 | -439.028808 | -439.021136 | -439.020191 | -439.061128 | 30.156 | ON=C1COC2CC1C2 | ON=C1COC2CC1C2 | true | CCC1CCC2CC1C2 | N=C1COC2CC1C2 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
54,166 | 3.22234 | 1.11123 | 0.97761 | 5.2068 | 71.06 | -0.2763 | -0.0167 | 0.2596 | 1,208.4093 | 0.123901 | -434.094506 | -434.085312 | -434.084367 | -434.128518 | 33.275 | CC1(NC1C#N)C(N)=O | CC1(C(N)=O)NC1C#N | false | CCC1CC1(C)C(C)C | C1CN1 | 125.131 | 30.1361 | -1.27422 | 3 | 2 |
124,360 | 5.04454 | 0.96637 | 0.81512 | 5.4979 | 74.39 | -0.2134 | 0.0116 | 0.225 | 1,349.2629 | 0.125709 | -434.118199 | -434.109624 | -434.10868 | -434.153479 | 30.455 | CC(=O)NC1=CNN=C1 | CC(=O)Nc1cn[nH]c1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.131 | 32.8914 | 0.3681 | 2 | 2 |
33,126 | 3.09928 | 0.99085 | 0.79828 | 1.7751 | 81.87 | -0.1931 | 0.0327 | 0.2258 | 1,471.9651 | 0.171408 | -403.177725 | -403.168304 | -403.167359 | -403.212379 | 34.896 | CCCC1=COC=C1N | CCCc1cocc1N | false | CCCC1CCCC1C | c1ccoc1 | 125.171 | 37.1154 | 1.8143 | 2 | 1 |
74,225 | 2.15192 | 1.55126 | 0.98008 | 5.6211 | 85.13 | -0.2103 | -0.0163 | 0.1939 | 1,224.7571 | 0.173279 | -403.1919 | -403.18326 | -403.182316 | -403.225093 | 33.632 | NC1=CC(=O)CCCC1 | NC1=CC(=O)CCCC1 | true | CC1CCCCC(C)C1 | O=C1C=CCCCC1 | 125.171 | 35.7454 | 0.9721 | 2 | 1 |
38,035 | 3.81205 | 1.63701 | 1.2863 | 4.1723 | 72.34 | -0.2102 | 0.0491 | 0.2593 | 971.4445 | 0.139812 | -418.004244 | -417.997673 | -417.996729 | -418.035135 | 26.388 | C1C2N=C3OCCN3C12 | C1CN2C(=NC3CC32)O1 | false | C1CC2CC3CC3C2C1 | C1CN2C(=NC3CC32)O1 | 124.143 | 32.286 | -0.1709 | 3 | 0 |
3,887 | 7.67226 | 2.24242 | 1.74071 | 6.0949 | 44.85 | -0.2424 | 0.0181 | 0.2605 | 642.7924 | 0.068342 | -392.653825 | -392.648066 | -392.647122 | -392.683213 | 21.136 | NC1=NOC(=O)N1 | Nc1noc(=O)[nH]1 | false | CC1CCC(C)C1 | O=c1[nH]cno1 | 101.065 | 21.5361 | -1.0549 | 4 | 2 |
125,247 | 4.36812 | 0.86946 | 0.77232 | 2.7379 | 73.29 | -0.2566 | -0.0374 | 0.2191 | 1,445.4217 | 0.122584 | -437.901595 | -437.892806 | -437.891862 | -437.936855 | 30.294 | CC1=CC(CC=O)=NO1 | Cc1cc(CC=O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 125.127 | 31.008 | 0.72442 | 3 | 0 |
71,506 | 3.1005 | 1.58779 | 1.41804 | 3.2898 | 68.16 | -0.2439 | -0.0059 | 0.238 | 951.2954 | 0.125546 | -437.860609 | -437.853687 | -437.852743 | -437.891821 | 27.452 | CC12NC3C1OC(=O)C23 | CC12NC3C1OC(=O)C32 | false | CC1CC2C3CC2(C)C13 | O=C1OC2C3NC2C13 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
82,085 | 2.62418 | 1.57753 | 1.17953 | 3.0905 | 67.67 | -0.2335 | 0.0363 | 0.2698 | 1,046.5899 | 0.137527 | -455.128099 | -455.120154 | -455.11921 | -455.160796 | 30.904 | NC(=O)C1C2NC2C1O | NC(=O)C1C(O)C2NC21 | false | CC(C)C1C(C)C2CC21 | C1CC2NC12 | 128.131 | 29.4029 | -2.1972 | 3 | 3 |
104,935 | 2.76931 | 0.86434 | 0.71515 | 5.6898 | 92.88 | -0.263 | -0.0364 | 0.2266 | 1,583.7264 | 0.146695 | -364.799178 | -364.789712 | -364.788767 | -364.834066 | 34.214 | CCC1(CC1)C#CC#N | CCC1(C#CC#N)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 119.167 | 35.347 | 1.70358 | 1 | 0 |
46,543 | 3.385 | 1.15258 | 1.04423 | 2.8894 | 81.92 | -0.234 | -0.0128 | 0.2212 | 1,231.3365 | 0.183418 | -387.119654 | -387.111423 | -387.110479 | -387.152718 | 32.392 | O=C1CCC2(CCC2)C1 | O=C1CCC2(CCC2)C1 | true | CC1CCC2(CCC2)C1 | O=C1CCC2(CCC2)C1 | 124.183 | 35.142 | 1.9097 | 1 | 0 |
119,143 | 2.29783 | 1.02873 | 0.84673 | 1.3744 | 88.75 | -0.2617 | 0.0702 | 0.3319 | 1,533.7558 | 0.227037 | -389.486434 | -389.47549 | -389.474546 | -389.522463 | 41.151 | CCCC1(CC1)C(C)O | CCCC1(C(C)O)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
78,883 | 2.5616 | 2.10035 | 1.46301 | 1.3436 | 76.61 | -0.2152 | 0.0694 | 0.2846 | 941.0944 | 0.159847 | -385.842039 | -385.834647 | -385.833703 | -385.87325 | 30.813 | CC1C2C3C2C2C3C12O | CC1C2C3C2C2C3C12O | true | CC1C2C3C2C2C3C12C | C1C2C3C2C2C1C32 | 122.167 | 31.5638 | 0.489 | 1 | 1 |
98,861 | 3.16195 | 1.0982 | 0.93114 | 1.6756 | 65.22 | -0.2587 | -0.0545 | 0.2042 | 1,259.5462 | 0.134223 | -496.079491 | -496.070551 | -496.069607 | -496.114203 | 32.119 | OCC(=O)C1OCC1O | O=C(CO)C1OCC1O | false | CCC(C)C1CCC1C | C1COC1 | 132.115 | 27.8396 | -1.6925 | 4 | 2 |
54,247 | 2.52237 | 1.45478 | 1.27559 | 2.6462 | 77.1 | -0.2241 | -0.0205 | 0.2036 | 1,096.3907 | 0.156747 | -423.054559 | -423.045261 | -423.044316 | -423.088949 | 34.18 | CC(=O)C1(C)OCC=C1 | CC(=O)C1(C)C=CCO1 | false | CC(C)C1(C)CCCC1 | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
76,094 | 2.43762 | 1.24668 | 1.0163 | 0.7304 | 83.17 | -0.2232 | 0.0305 | 0.2537 | 1,248.5167 | 0.157932 | -381.96816 | -381.958837 | -381.957893 | -382.002553 | 34.468 | CN1C(C#C)C1C1CN1 | C#CC1C(C2CN2)N1C | false | CCC1C(C)C1C1CC1 | C1NC1C1CN1 | 122.171 | 35.9627 | -0.726 | 2 | 1 |
13,996 | 4.16456 | 1.47539 | 1.26334 | 1.6249 | 71.53 | -0.2443 | 0.0384 | 0.2827 | 973.7019 | 0.129301 | -346.528495 | -346.520842 | -346.519898 | -346.560619 | 28.499 | C#CC1CC11COC1 | C#CC1CC12COC2 | false | CCC1CC12CCC2 | C1CC12COC2 | 108.14 | 30.192 | 0.6561 | 1 | 0 |
110,400 | 4.25691 | 1.0681 | 0.98198 | 1.768 | 71.91 | -0.2493 | 0.0595 | 0.3088 | 1,217.9014 | 0.148089 | -438.971206 | -438.963459 | -438.962514 | -439.003622 | 30.36 | OCC1C2C3C(O)C2N13 | OCC1C2C3C(O)C2N13 | true | CCC1C2C3C(C)C2C13 | C1C2C3CN2C13 | 127.143 | 29.7856 | -1.5956 | 3 | 2 |
40,399 | 4.12685 | 1.26201 | 1.15111 | 1.8204 | 67.78 | -0.2265 | 0.0484 | 0.2749 | 1,068.7271 | 0.123181 | -437.744817 | -437.7375 | -437.736556 | -437.777273 | 28.172 | C1OC1C12OC1C1NC21 | C1OC1C12OC1C1NC12 | false | C1CC1C12CC1C1CC12 | C1OC1C12OC1C1NC12 | 125.127 | 28.0557 | -1.1232 | 3 | 1 |
26,647 | 3.42773 | 1.27508 | 0.93286 | 0.7536 | 74.01 | -0.1931 | -0.0047 | 0.1884 | 1,162.3932 | 0.09972 | -436.671924 | -436.663288 | -436.662344 | -436.70487 | 32.163 | NC1=C(O)OC=C1C#C | C#Cc1coc(O)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 123.111 | 32.7202 | 0.5487 | 3 | 2 |
76,653 | 2.77565 | 0.97761 | 0.84967 | 3.8747 | 82.6 | -0.2339 | 0.039 | 0.2728 | 1,454.7657 | 0.192703 | -404.378144 | -404.367366 | -404.366421 | -404.414817 | 38.831 | CC1C(C)C1CC(N)=O | CC1C(C)C1CC(N)=O | true | CC(C)CC1C(C)C1C | C1CC1 | 127.187 | 35.6294 | 0.7638 | 1 | 1 |
124,475 | 3.18262 | 1.22064 | 1.08606 | 2.7335 | 77.09 | -0.243 | 0.0203 | 0.2633 | 1,184.5507 | 0.159261 | -419.236101 | -419.227034 | -419.22609 | -419.269873 | 34.521 | CC(C)(O)C1=NNC=C1 | CC(C)(O)c1cc[nH]n1 | false | CC(C)(C)C1CCCC1 | c1cn[nH]c1 | 126.159 | 33.8325 | 0.6371 | 2 | 2 |
125,496 | 2.63842 | 1.46224 | 0.94639 | 5.6357 | 67.44 | -0.2482 | -0.0344 | 0.2138 | 1,160.2117 | 0.101318 | -470.07618 | -470.068161 | -470.067217 | -470.109014 | 28.674 | CC1=NN(C=O)C(=O)N1 | Cc1nn(C=O)c(=O)[nH]1 | false | CCC1CC(C)CC1C | O=c1[nH]cn[nH]1 | 127.103 | 29.7332 | -1.08188 | 4 | 1 |
26,830 | 3.50985 | 1.12256 | 0.85508 | 5.0836 | 78.27 | -0.2151 | -0.0557 | 0.1593 | 1,275.023 | 0.112482 | -454.003989 | -453.995516 | -453.994572 | -454.037359 | 30.456 | CC1=C(O)N=C(N1)C=O | Cc1[nH]c(C=O)nc1O | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 126.115 | 30.377 | 0.23622 | 3 | 2 |
106,430 | 2.58619 | 1.30246 | 1.03801 | 4.146 | 84.05 | -0.2966 | 0.0259 | 0.3225 | 1,227.8471 | 0.171691 | -365.989904 | -365.981354 | -365.980409 | -366.023274 | 32.686 | CCC12CC(C1)C2C#N | CCC12CC(C1)C2C#N | true | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
58,450 | 3.1117 | 1.03564 | 0.97436 | 1.5968 | 78.8 | -0.2432 | -0.0266 | 0.2166 | 1,323.8053 | 0.178367 | -424.241161 | -424.230929 | -424.229985 | -424.276998 | 38.19 | CC(C)C1(O)CC(=O)C1 | CC(C)C1(O)CC(=O)C1 | true | CC1CC(C)(C(C)C)C1 | O=C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
11,518 | 4.76414 | 1.03689 | 0.93892 | 2.8407 | 70.73 | -0.2438 | 0.0273 | 0.2711 | 1,236.6451 | 0.140716 | -363.789517 | -363.780802 | -363.779858 | -363.823135 | 31.675 | OC(CC1CN1)C#C | C#CC(O)CC1CN1 | false | CCC(C)CC1CC1 | C1CN1 | 111.144 | 31.2475 | -0.6576 | 2 | 2 |
40,200 | 2.98174 | 1.54781 | 1.23736 | 2.6044 | 77.66 | -0.2369 | 0.066 | 0.3029 | 1,064.901 | 0.173294 | -403.112251 | -403.104678 | -403.103734 | -403.144526 | 30.182 | C1NC11COC2CCC12 | C1CC2C1OCC21CN1 | false | C1CC2C1CCC21CC1 | C1CC2C1OCC21CN1 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
104,328 | 2.21926 | 1.49365 | 1.19878 | 2.4387 | 80.33 | -0.2278 | 0.0341 | 0.2619 | 1,157.9059 | 0.181743 | -424.242243 | -424.232646 | -424.231702 | -424.276199 | 36.565 | CC1=CCCC1(O)CO | CC1=CCCC1(O)CO | true | CCC1(C)CCCC1C | C1=CCCC1 | 128.171 | 35.0266 | 0.4499 | 2 | 2 |
58,752 | 2.41616 | 1.31783 | 1.1445 | 1.3964 | 85.35 | -0.2468 | 0.0727 | 0.3196 | 1,232.8428 | 0.205033 | -388.249009 | -388.23952 | -388.238576 | -388.283054 | 36.945 | CC(C)C12CC(C1)C2O | CC(C)C12CC(C1)C2O | true | CC(C)C12CC(C1)C2C | C1C2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
88,305 | 2.5232 | 1.11354 | 0.96962 | 1.9438 | 74.49 | -0.2615 | -0.0443 | 0.2172 | 1,278.0208 | 0.13459 | -418.011042 | -418.001759 | -418.000815 | -418.04637 | 32.782 | CC1NC1C(=O)CC#N | CC1NC1C(=O)CC#N | true | CCCC(C)C1CC1C | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
94,962 | 3.46445 | 1.35754 | 1.17917 | 2.8371 | 71.97 | -0.2626 | 0.0265 | 0.2891 | 1,069.0442 | 0.149477 | -439.09895 | -439.091249 | -439.090305 | -439.131095 | 30.093 | OC1CCC2C1OC2=N | N=C1OC2C(O)CCC12 | false | CC1CC2C(C)CCC12 | N=C1OC2CCCC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
104,430 | 3.16703 | 1.19383 | 1.06731 | 1.7561 | 80.39 | -0.2418 | 0.0114 | 0.2532 | 1,234.47 | 0.182492 | -424.233255 | -424.224173 | -424.223229 | -424.266734 | 35.103 | CCC1(O)COCC=C1 | CCC1(O)C=CCOC1 | false | CCC1(C)CCCCC1 | C1=CCOCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
7,807 | 3.5237 | 1.79414 | 1.24838 | 4.5042 | 65.54 | -0.2333 | 0.0134 | 0.2467 | 959.0679 | 0.143254 | -401.024843 | -401.017342 | -401.016398 | -401.056702 | 27.784 | CN1CCOC(=O)C1 | CN1CCOC(=O)C1 | true | CC1CCCC(C)C1 | O=C1CNCCO1 | 115.132 | 28.456 | -0.525 | 3 | 0 |
29,013 | 3.24966 | 1.53768 | 1.04378 | 2.5048 | 75.59 | -0.2326 | -0.0828 | 0.1498 | 1,049.5006 | 0.102632 | -432.936438 | -432.928817 | -432.927872 | -432.969361 | 27.832 | NC1=CN=CN=C1C=O | Nc1cncnc1C=O | false | CCC1CCCCC1C | c1cncnc1 | 123.115 | 31.8319 | -0.1287 | 4 | 1 |
63,433 | 4.06735 | 0.83471 | 0.80895 | 3.8821 | 77.08 | -0.2401 | 0.0217 | 0.2618 | 1,459.5814 | 0.157756 | -419.193093 | -419.183689 | -419.182745 | -419.227539 | 34.698 | CC1(O)CN(CC#N)C1 | CC1(O)CN(CC#N)C1 | true | CCCC1CC(C)(C)C1 | C1CNC1 | 126.159 | 32.6768 | -0.42342 | 3 | 1 |
95,104 | 2.61458 | 1.57255 | 1.18466 | 1.9977 | 75.12 | -0.2581 | 0.0155 | 0.2736 | 1,069.4732 | 0.13428 | -421.778454 | -421.770144 | -421.7692 | -421.811133 | 31.681 | CC1OCC2OC12C#C | C#CC12OC1COC2C | false | CCC12CC1CCC2C | C1OCC2OC12 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
118,048 | 3.46578 | 0.65434 | 0.62599 | 3.4948 | 78.34 | -0.2543 | 0.0579 | 0.3122 | 1,857.3939 | 0.203363 | -462.549792 | -462.538371 | -462.537427 | -462.587071 | 40.873 | CC(CCO)C(O)CO | CC(CCO)C(O)CO | true | CCCC(C)C(C)CC | 134.175 | 33.9594 | -0.6419 | 3 | 3 | |
28,741 | 6.70188 | 0.87759 | 0.77926 | 1.9194 | 68.51 | -0.2305 | -0.0076 | 0.2229 | 1,378.4057 | 0.101441 | -470.024644 | -470.016406 | -470.015462 | -470.058594 | 28.836 | NC1=CN=C(OC=N)O1 | N=COc1ncc(N)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 127.103 | 30.3271 | 0.24267 | 5 | 2 |
59,793 | 3.13965 | 1.0863 | 0.85396 | 1.623 | 74.25 | -0.2586 | 0.066 | 0.3246 | 1,363.6726 | 0.183035 | -461.361228 | -461.352163 | -461.351219 | -461.39503 | 34.449 | CC(O)C1COCOC1 | CC(O)C1COCOC1 | true | CC(C)C1CCCCC1 | C1COCOC1 | 132.159 | 31.9418 | -0.0123 | 3 | 1 |
74,643 | 2.96139 | 1.78297 | 1.29541 | 1.3313 | 80.49 | -0.2129 | 0.0127 | 0.2257 | 1,011.7851 | 0.159212 | -385.840374 | -385.832567 | -385.831622 | -385.87212 | 31.585 | CC1=CC2C3CC2C13O | CC1=CC2C3CC2C13O | true | CC1CC2C3CC2C13C | C1=CC2C3CC2C13 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
15,857 | 2.77958 | 1.98634 | 1.24498 | 5.4083 | 69.68 | -0.2485 | -0.0196 | 0.2289 | 967.7615 | 0.130303 | -379.948588 | -379.940587 | -379.939643 | -379.981232 | 28.606 | CC1CC(=O)N1C=N | CC1CC(=O)N1C=N | true | CCC1C(C)CC1C | O=C1CCN1 | 112.132 | 29.7087 | 0.21427 | 2 | 1 |
30,576 | 6.69717 | 0.63916 | 0.60749 | 2.0677 | 90.29 | -0.198 | -0.0039 | 0.1941 | 1,789.4825 | 0.125107 | -400.751525 | -400.742798 | -400.741854 | -400.786272 | 31.225 | OCC#CC1=CC=CN1 | OCC#Cc1ccc[nH]1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 121.139 | 34.7565 | 0.3585 | 1 | 2 |
706 | 8.58988 | 2.85701 | 2.76639 | 1.903 | 45.96 | -0.2647 | 0.0726 | 0.3373 | 507.0283 | 0.096139 | -306.31359 | -306.308102 | -306.307158 | -306.34263 | 19.299 | C1OC1C1CO1 | C1OC1C1CO1 | true | C1CC1C1CC1 | C1OC1C1CO1 | 86.09 | 19.48 | -0.216 | 2 | 0 |
107,722 | 3.94801 | 1.1547 | 1.08581 | 2.554 | 78.74 | -0.2382 | 0.0783 | 0.3165 | 1,197.1989 | 0.170997 | -403.084181 | -403.07575 | -403.074806 | -403.117129 | 32.889 | CC12CN3C1C3(CO)C2 | CC12CN3C1C3(CO)C2 | true | CCC12CC3(C)CC1C32 | C1C2CN3C1C23 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
46,169 | 1.90123 | 1.65757 | 1.29516 | 2.1719 | 74.84 | -0.2701 | 0.0073 | 0.2774 | 1,052.2316 | 0.098171 | -399.461531 | -399.452921 | -399.451977 | -399.494854 | 31.711 | N=C1OCC1(C#C)C#C | C#CC1(C#C)COC1=N | false | CCC1(CC)CCC1C | N=C1CCO1 | 119.123 | 33.7777 | 0.24667 | 2 | 1 |
2,852 | 4.09485 | 2.3439 | 1.81015 | 4.2372 | 55.21 | -0.2473 | 0.0124 | 0.2597 | 711.5797 | 0.112788 | -361.694757 | -361.687571 | -361.686627 | -361.726168 | 25.122 | OCC1CN1C=O | O=CN1CC1CO | false | CCC1CC1CC | C1CN1 | 101.105 | 23.6438 | -1.1807 | 2 | 1 |
87,707 | 2.82966 | 1.08772 | 1.00944 | 1.497 | 85.75 | -0.252 | 0.0677 | 0.3197 | 1,337.1983 | 0.204285 | -388.271642 | -388.261695 | -388.260751 | -388.306083 | 38.035 | CC1CC11CC(O)C1C | CC1CC12CC(O)C2C | false | CC1CC2(CC2C)C1C | C1CC2(C1)CC2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
23,063 | 3.45346 | 1.07705 | 0.96048 | 1.6148 | 75.69 | -0.2333 | 0.0024 | 0.2357 | 1,258.3555 | 0.145343 | -438.997757 | -438.988632 | -438.987688 | -439.032996 | 33.112 | CC(=NO)C12CC1OC2 | CC(=NO)C12COC1C2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
82,513 | 3.05758 | 1.32956 | 1.24043 | 0.2186 | 88.46 | -0.2311 | 0.078 | 0.3091 | 1,168.5244 | 0.207436 | -351.137734 | -351.129245 | -351.1283 | -351.170142 | 34.669 | CC1C2CC3(C)CC3C12 | CC1C2CC3(C)CC3C12 | true | CC1C2CC3(C)CC3C12 | C1C2CC2C2CC12 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
3,230 | 5.34175 | 2.66284 | 2.31143 | 2.9546 | 60.64 | -0.1972 | 0.0741 | 0.2714 | 630.6225 | 0.125269 | -304.586424 | -304.58037 | -304.579425 | -304.615778 | 24.154 | CC12NC1C1NC21 | CC12NC1C1NC12 | false | CC12CC1C1CC12 | N1C2C1C1NC21 | 96.133 | 26.0404 | -0.9291 | 2 | 2 |
6,832 | 2.99509 | 1.41395 | 1.25843 | 1.3399 | 78.05 | -0.2598 | 0.0766 | 0.3364 | 1,109.5295 | 0.199066 | -350.197246 | -350.187882 | -350.186938 | -350.230704 | 35.399 | CC1(C)CCC1CO | CC1(C)CCC1CO | true | CCC1CCC1(C)C | C1CCC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
132,836 | 3.06782 | 1.59505 | 1.04942 | 4.6373 | 67.43 | -0.2934 | -0.0987 | 0.1947 | 1,003.0549 | 0.06727 | -455.748407 | -455.741809 | -455.740865 | -455.779828 | 23.983 | FC1=NC=CN=C1C#N | N#Cc1nccnc1F | false | CCC1CCCCC1C | c1cnccn1 | 123.09 | 26.705 | 0.48738 | 3 | 0 |
124,930 | 3.26369 | 1.27951 | 0.92979 | 6.8736 | 78.96 | -0.2521 | -0.0229 | 0.2292 | 1,210.2871 | 0.125027 | -396.983266 | -396.974307 | -396.973363 | -397.017746 | 31.251 | CC1=C(C)C(=NN1)C#N | Cc1[nH]nc(C#N)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 121.143 | 32.7767 | 0.89822 | 2 | 1 |
124,010 | 3.73396 | 1.60819 | 1.14166 | 1.3815 | 79.65 | -0.1791 | -0.0003 | 0.1788 | 1,014.2451 | 0.129012 | -396.959597 | -396.952705 | -396.951761 | -396.990691 | 27.449 | C1NC2=NNC=C2C=C1 | C1=Cc2c[nH]nc2NC1 | false | C1CCC2CCCC2C1 | C1=Cc2c[nH]nc2NC1 | 121.143 | 36.1114 | 0.8484 | 2 | 2 |
59,024 | 2.91617 | 1.17308 | 1.0549 | 0.1866 | 91.51 | -0.2167 | 0.0301 | 0.2468 | 1,299.9932 | 0.206397 | -351.166209 | -351.157125 | -351.156181 | -351.199912 | 35.577 | CC(C)C1=CCC2CC12 | CC(C)C1=CCC2CC12 | true | CC(C)C1CCC2CC21 | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
18,650 | 3.2753 | 2.26912 | 1.53586 | 3.8825 | 71.01 | -0.2338 | -0.0432 | 0.1906 | 829.322 | 0.132767 | -346.631699 | -346.625225 | -346.624281 | -346.662205 | 25.596 | O=C1C=CCC2CC12 | O=C1C=CCC2CC12 | true | CC1CCCC2CC12 | O=C1C=CCC2CC12 | 108.14 | 30.361 | 1.1515 | 1 | 0 |
106,425 | 2.94682 | 1.33018 | 1.16637 | 2.2034 | 76.13 | -0.2396 | 0.0693 | 0.309 | 1,129.5365 | 0.158267 | -422.929302 | -422.921001 | -422.920057 | -422.962104 | 32.397 | OCC12CC(O1)C21CC1 | OCC12CC(O1)C21CC1 | true | CCC12CC(C1)C21CC1 | C1C2OC1C21CC1 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
107,849 | 3.47456 | 1.43264 | 1.36284 | 1.2726 | 78.01 | -0.2133 | 0.0818 | 0.2951 | 1,038.5078 | 0.172752 | -403.075486 | -403.068029 | -403.067085 | -403.107396 | 30.072 | COC12CC3C1CN3C2 | COC12CC3C1CN3C2 | true | CCC12CC3CC1C3C2 | C1C2CN3CC2C13 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
7,679 | 4.0526 | 1.57839 | 1.53764 | 2.5695 | 69.55 | -0.24 | -0.0236 | 0.2164 | 909.0489 | 0.140803 | -363.840395 | -363.832654 | -363.831709 | -363.872003 | 29.601 | CC1(C)C2N1CC2=O | CC1(C)C2C(=O)CN21 | false | CC1CC2C1C2(C)C | O=C1CN2CC12 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
88,440 | 2.28541 | 1.27905 | 1.11334 | 2.0645 | 86.45 | -0.2184 | 0.0692 | 0.2876 | 1,272.3787 | 0.204623 | -384.415103 | -384.405105 | -384.404161 | -384.449755 | 38.024 | CC1NC1C1(C)CN1C | CC1NC1C1(C)CN1C | true | CC1CC1C1(C)CC1C | C1NC1C1CN1 | 126.203 | 37.4207 | 0.0508 | 2 | 1 |
114,807 | 2.67515 | 1.32891 | 1.18653 | 2.6514 | 70.92 | -0.2503 | 0.0495 | 0.2998 | 1,135.8954 | 0.15819 | -460.118744 | -460.110019 | -460.109075 | -460.152192 | 32.728 | CC12OCC1OC2CO | CC12OCC1OC2CO | true | CCC1CC2CCC12C | C1OC2COC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
77,935 | 2.65743 | 1.40873 | 1.05475 | 1.6109 | 86.39 | -0.2464 | 0.0816 | 0.328 | 1,238.5253 | 0.204242 | -388.227711 | -388.217601 | -388.216657 | -388.262644 | 38.374 | CC1C2C(O)C1C2(C)C | CC1C2C(O)C1C2(C)C | true | CC1C2C(C)C1C2(C)C | C1C2CC1C2 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
80,139 | 2.43925 | 1.79928 | 1.43064 | 2.2439 | 79.5 | -0.2125 | -0.0092 | 0.2033 | 984.0324 | 0.150554 | -398.12725 | -398.119487 | -398.118543 | -398.159375 | 30.126 | CC1C2N=CNC=NC12 | CC1C2N=CNC=NC12 | true | CC1C2CCCCCC12 | C1=NC2CC2N=CN1 | 123.159 | 36.8597 | 0.0331 | 3 | 1 |
84,569 | 3.11595 | 1.6615 | 1.28712 | 1.9223 | 72.21 | -0.237 | -0.009 | 0.228 | 974.7286 | 0.137464 | -421.758636 | -421.7518 | -421.750856 | -421.789666 | 28.054 | OC1C=CC2C3OC2C13 | OC1C=CC2C3OC2C13 | true | CC1CCC2C3CC2C13 | C1=CC2C3OC2C3C1 | 124.139 | 30.7878 | -0.0695 | 2 | 1 |
40,702 | 3.70369 | 0.99633 | 0.91717 | 0.5192 | 76.23 | -0.2451 | 0.0729 | 0.318 | 1,331.8923 | 0.16049 | -419.121982 | -419.113595 | -419.112651 | -419.155748 | 31.232 | C1NC1C1OC1C1CN1 | C1NC1C1OC1C1CN1 | true | C1CC1C1CC1C1CC1 | C1NC1C1OC1C1CN1 | 126.159 | 32.2424 | -1.3026 | 3 | 2 |
14,911 | 4.47734 | 1.45127 | 1.16978 | 1.647 | 74.15 | -0.2471 | 0.0401 | 0.2872 | 1,033.3516 | 0.154567 | -347.77976 | -347.772209 | -347.771264 | -347.811355 | 29.407 | C#CC1CCCCO1 | C#CC1CCCCO1 | true | CCC1CCCCC1 | C1CCOCC1 | 110.156 | 32.424 | 1.1887 | 1 | 0 |
48,914 | 2.92784 | 1.51322 | 1.28378 | 3.0547 | 80.27 | -0.2422 | -0.0264 | 0.2157 | 1,045.1053 | 0.160978 | -385.867955 | -385.860613 | -385.859669 | -385.899954 | 28.947 | O=CC12CC3C1CCC23 | O=CC12CC3C1CCC32 | false | CCC12CC3C1CCC32 | C1CC2C3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
13,896 | 2.81023 | 1.62584 | 1.26266 | 2.2642 | 70.66 | -0.2341 | 0.0457 | 0.2798 | 1,050.4324 | 0.174969 | -386.120858 | -386.111448 | -386.110504 | -386.154699 | 34.951 | CC(C)C1C(O)C1O | CC(C)C1C(O)C1O | true | CC(C)C1C(C)C1C | C1CC1 | 116.16 | 30.3416 | -0.006 | 2 | 2 |
45,777 | 3.55195 | 1.13071 | 0.89405 | 1.4495 | 67.83 | -0.2718 | -0.0366 | 0.2352 | 1,215.8114 | 0.100171 | -436.694572 | -436.686645 | -436.685701 | -436.727787 | 28.649 | O=C1OC=NC1CC#C | C#CCC1N=COC1=O | false | CCCC1CCCC1C | O=C1CN=CO1 | 123.111 | 31.822 | -0.0366 | 3 | 0 |
119,320 | 2.38855 | 1.09557 | 0.88522 | 2.5636 | 78.81 | -0.2497 | -0.0237 | 0.226 | 1,388.9062 | 0.180987 | -424.220014 | -424.210113 | -424.209168 | -424.255365 | 35.83 | OCCC1(CCC1)C=O | O=CC1(CCO)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 128.171 | 34.0508 | 0.738 | 2 | 1 |
114,429 | 3.74418 | 1.27518 | 1.14934 | 1.4349 | 81.17 | -0.2243 | 0.0884 | 0.3127 | 1,160.8466 | 0.18427 | -387.066029 | -387.058273 | -387.057329 | -387.098228 | 31.23 | CCC1OC2C3CC1C23 | CCC1OC2C3CC1C32 | false | CCC1CC2C3CC1C23 | C1OC2C3CC1C32 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
22,739 | 2.51996 | 1.39916 | 1.00056 | 1.7856 | 73.68 | -0.2404 | -0.0202 | 0.2202 | 1,174.7798 | 0.134844 | -455.052516 | -455.043726 | -455.042782 | -455.086224 | 32.788 | ON=C1C(O)CC11CN1 | ON=C1C(O)CC12CN2 | false | CCC1C(C)CC12CC2 | N=C1CCC12CN2 | 128.131 | 30.579 | -1.0768 | 4 | 3 |
66,575 | 3.25707 | 1.84122 | 1.53209 | 1.1481 | 85.63 | -0.1912 | -0.0298 | 0.1614 | 933.7785 | 0.159792 | -348.637208 | -348.630265 | -348.62932 | -348.6679 | 29.487 | CC12C3C1C1C3CC=C21 | CC12C3=CCC4C3C1C42 | false | CC12C3CCC4C3C1C42 | C1=C2C3C(C1)C1C2C31 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
71,402 | 3.89268 | 1.30245 | 1.24815 | 1.6396 | 83.42 | -0.2281 | 0.082 | 0.31 | 1,108.5398 | 0.171544 | -365.944572 | -365.936821 | -365.935877 | -365.976328 | 31.44 | CC12CC3N1C2C31CC1 | CC12CC3N1C2C31CC1 | true | CC12CC3C1C2C31CC1 | C1C2C3N2C1C31CC1 | 121.183 | 34.104 | 0.9954 | 1 | 0 |
109,338 | 2.51775 | 1.26519 | 0.95324 | 3.9327 | 71.76 | -0.229 | -0.0282 | 0.2008 | 1,230.0294 | 0.133822 | -458.956993 | -458.947913 | -458.946969 | -458.991775 | 31.644 | OCC1=CCOC1C=O | O=CC1OCC=C1CO | false | CCC1CCCC1CC | C1=CCOC1 | 128.127 | 30.9728 | -0.4972 | 3 | 1 |
23,407 | 2.91768 | 1.44175 | 1.39503 | 2.1567 | 67.67 | -0.2505 | -0.0029 | 0.2476 | 991.0023 | 0.125923 | -474.96724 | -474.960061 | -474.959116 | -474.998911 | 27.874 | ON=C1C2COC1OC2 | ON=C1C2COC1OC2 | true | CCC1C2CCC1CC2 | N=C1C2COC1OC2 | 129.115 | 28.4035 | -0.1807 | 4 | 1 |
76,023 | 2.63969 | 1.23342 | 1.0775 | 2.9432 | 74.52 | -0.2543 | -0.002 | 0.2523 | 1,144.3598 | 0.110887 | -416.7593 | -416.750206 | -416.749262 | -416.792909 | 33.618 | NC1(C#N)C(O)C1C#C | C#CC1C(O)C1(N)C#N | false | CCC1C(C)C1(C)CC | C1CC1 | 122.127 | 30.8612 | -1.16862 | 3 | 2 |
51,252 | 3.86165 | 1.0273 | 0.96788 | 2.5608 | 82.39 | -0.2252 | -0.0291 | 0.1961 | 1,273.7212 | 0.159794 | -385.868041 | -385.860112 | -385.859168 | -385.901781 | 30.177 | O=CCC1=CC2CC1C2 | O=CCC1=CC2CC1C2 | true | CCCC1CC2CC1C2 | C1=CC2CC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
45,295 | 3 | 1.73509 | 1.31659 | 4.8058 | 68.22 | -0.2391 | -0.0104 | 0.2286 | 958.9946 | 0.12569 | -437.850101 | -437.843263 | -437.842319 | -437.881422 | 26.731 | O=C1OC2CN3CCC123 | O=C1OC2CN3CCC123 | true | CC1CC2CC3CCC132 | O=C1OC2CN3CCC123 | 125.127 | 28.801 | -0.6301 | 3 | 0 |
49,936 | 2.86022 | 1.10828 | 0.94353 | 5.6416 | 73.17 | -0.2463 | -0.0443 | 0.202 | 1,253.3953 | 0.135788 | -418.0072 | -417.998469 | -417.997525 | -418.041597 | 31.049 | O=CC1CC(CC#N)N1 | N#CCC1CC(C=O)N1 | false | CCCC1CC(CC)C1 | C1CNC1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
67,769 | 3.35795 | 1.67646 | 1.38812 | 4.1915 | 72.75 | -0.2213 | -0.0209 | 0.2005 | 942.6067 | 0.124495 | -400.726262 | -400.719194 | -400.71825 | -400.7574 | 28.309 | CC12C=CN3C1C2C3=O | CC12C=CN3C(=O)C1C32 | false | CC1C2CCC3(C)C1C23 | O=C1C2C3C=CN1C32 | 121.139 | 31.371 | 0.3606 | 1 | 0 |
112,293 | 2.82401 | 1.30674 | 0.99502 | 4.3103 | 76.17 | -0.2309 | 0.022 | 0.253 | 1,223.2299 | 0.160988 | -419.227643 | -419.21924 | -419.218296 | -419.260873 | 31.973 | CCC1NC(=O)C2NC12 | CCC1NC(=O)C2NC12 | true | CCC1CC(C)C2CC12 | O=C1NCC2NC12 | 126.159 | 32.9334 | -0.7648 | 2 | 2 |
87,320 | 2.12862 | 1.34326 | 0.98981 | 2.8802 | 75.52 | -0.2557 | -0.0381 | 0.2176 | 1,242.6169 | 0.131459 | -421.782973 | -421.773278 | -421.772334 | -421.818133 | 34.587 | CC1OC1(CC#C)C=O | C#CCC1(C=O)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
86,459 | 1.80227 | 1.67168 | 0.91498 | 1.799 | 76.42 | -0.2221 | -0.0178 | 0.2043 | 1,276.4849 | 0.170637 | -440.298551 | -440.289497 | -440.288553 | -440.332224 | 34.168 | CN1CC(O)CC(=O)C1 | CN1CC(=O)CC(O)C1 | false | CC1CC(C)CC(C)C1 | O=C1CCCNC1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
92,985 | 2.79588 | 1.15496 | 0.88898 | 4.3371 | 84.31 | -0.253 | 0.0092 | 0.2622 | 1,326.1398 | 0.171985 | -366.046606 | -366.037797 | -366.036852 | -366.080394 | 33.193 | CC1CC=CC1CC#N | CC1CC=CC1CC#N | true | CCCC1CCCC1C | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
2,477 | 5.32977 | 2.72037 | 2.49161 | 3.7451 | 56.91 | -0.2382 | 0.0216 | 0.2598 | 589.9018 | 0.116505 | -324.585402 | -324.580166 | -324.579222 | -324.614145 | 21.174 | O=C1NC2CC1C2 | O=C1NC2CC1C2 | true | CC1CC2CC1C2 | O=C1NC2CC1C2 | 97.117 | 24.6547 | -0.1052 | 1 | 1 |
47,414 | 2.75492 | 1.64509 | 1.26787 | 4.0963 | 67.6 | -0.2457 | -0.0047 | 0.241 | 1,015.7253 | 0.137129 | -458.98805 | -458.980349 | -458.979405 | -459.020782 | 28.575 | O=C1OCCC11CCO1 | O=C1OCCC12CCO2 | false | CC1CCCC12CCC2 | O=C1OCCC12CCO2 | 128.127 | 28.876 | 0.0924 | 3 | 0 |
113,882 | 4.10062 | 0.71664 | 0.66157 | 2.9224 | 72.81 | -0.253 | -0.019 | 0.234 | 1,702.8129 | 0.155778 | -460.154728 | -460.144499 | -460.143555 | -460.191849 | 35.454 | CC(=O)CC1OC1CO | CC(=O)CC1OC1CO | true | CCC1CC1CC(C)C | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
124,419 | 3.32532 | 1.1703 | 0.9217 | 3.205 | 70.1 | -0.2751 | -0.0266 | 0.2485 | 1,207.6642 | 0.113099 | -416.814986 | -416.806923 | -416.805979 | -416.84861 | 28.767 | CC(C#N)C1=CON=C1 | CC(C#N)c1cnoc1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 122.127 | 30.531 | 1.30168 | 3 | 0 |
40,754 | 3.94564 | 1.13809 | 1.01797 | 3.3138 | 71.88 | -0.2342 | 0.061 | 0.2952 | 1,192.3752 | 0.148392 | -439.000479 | -438.992811 | -438.991867 | -439.033305 | 29.082 | C1OC1C1NC2COC12 | C1OC2C1NC2C1CO1 | false | C1CC2C1CC2C1CC1 | C1OC2C1NC2C1CO1 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
92,776 | 3.22369 | 1.30823 | 0.94157 | 6.6014 | 75.22 | -0.2439 | -0.0732 | 0.1707 | 1,195.0943 | 0.123693 | -437.93994 | -437.931349 | -437.930405 | -437.973647 | 30.178 | CN1CC=C(C=O)C1=O | CN1CC=C(C=O)C1=O | true | CCC1CCC(C)C1C | O=C1C=CCN1 | 125.127 | 31.784 | -0.4163 | 2 | 0 |
8,359 | 5.19001 | 1.14812 | 1.12053 | 1.6915 | 75.74 | -0.2305 | 0.0923 | 0.3228 | 1,170.1916 | 0.176508 | -348.947096 | -348.938995 | -348.938051 | -348.979975 | 30.696 | CCCC12CC(C1)O2 | CCCC12CC(C1)O2 | true | CCCC12CC(C1)C2 | C1C2CC1O2 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
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