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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
53,347 | 4.59078 | 0.72511 | 0.65643 | 0.2972 | 95.14 | -0.2285 | 0.0312 | 0.2597 | 1,781.7801 | 0.181552 | -349.957585 | -349.947542 | -349.946598 | -349.994195 | 35.906 | CC#CC1CC=C(C)C1 | CC#CC1CC=C(C)C1 | true | CCCC1CCC(C)C1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
20,075 | 4.96228 | 1.24001 | 1.06576 | 1.8075 | 74.65 | -0.2607 | 0.0825 | 0.3432 | 1,141.3896 | 0.178706 | -348.999669 | -348.991782 | -348.990838 | -349.033102 | 29.17 | C1OC1C1CCCC1 | C1CCC(C2CO2)C1 | false | C1CCC(C2CC2)C1 | C1CCC(C2CO2)C1 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
85,367 | 3.01421 | 1.3467 | 1.09529 | 2.2838 | 70.97 | -0.2426 | -0.0533 | 0.1893 | 1,102.5627 | 0.136063 | -458.991293 | -458.983011 | -458.982067 | -459.024064 | 31.706 | OC1CC(=O)C=CC1O | O=C1C=CC(O)C(O)C1 | false | CC1CCC(C)C(C)C1 | O=C1C=CCCC1 | 128.127 | 30.7776 | -0.7628 | 3 | 2 |
33,417 | 2.56672 | 1.29293 | 0.95877 | 3.8523 | 72.98 | -0.2637 | 0.0149 | 0.2786 | 1,224.2096 | 0.13512 | -417.95196 | -417.943257 | -417.942313 | -417.986228 | 31.063 | N#CC(C1CO1)N1CC1 | N#CC(C1CO1)N1CC1 | true | CCC(C1CC1)C1CC1 | C1OC1CN1CC1 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
66,524 | 5.00969 | 1.33233 | 1.29639 | 3.1643 | 68.18 | -0.2227 | -0.005 | 0.2177 | 957.2759 | 0.113008 | -420.557536 | -420.551001 | -420.550057 | -420.588224 | 26.79 | OC12C3C1C1C2C3C1=O | O=C1C2C3C1C1C2C31O | false | CC1C2C3C1C1C2C31C | O=C1C2C3C1C1C2C31 | 122.123 | 27.4068 | -0.578 | 2 | 1 |
29,152 | 3.14695 | 1.39965 | 0.96941 | 1.9632 | 76.21 | -0.1814 | -0.0254 | 0.156 | 1,134.1415 | 0.113574 | -453.974753 | -453.966847 | -453.965903 | -454.006743 | 31.218 | NC1=CC(O)=COC1=N | N=c1occ(O)cc1N | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 126.115 | 30.6399 | 0.04687 | 4 | 3 |
40,987 | 4.21275 | 1.62324 | 1.52853 | 0.201 | 74 | -0.2245 | -0.0181 | 0.2065 | 885.9117 | 0.124802 | -400.569311 | -400.563073 | -400.562128 | -400.599506 | 26.397 | C1OC23C1N1C2C=CC31 | C1=CC2N3C1C21OCC31 | false | C1CC2C3C1C21CCC31 | C1=CC2N3C1C21OCC31 | 121.139 | 31.026 | -0.2398 | 2 | 0 |
25,731 | 2.77783 | 1.60257 | 1.01768 | 2.3669 | 73.29 | -0.197 | -0.0175 | 0.1795 | 1,091.1634 | 0.114977 | -450.173242 | -450.165242 | -450.164298 | -450.205613 | 30.706 | NC(=N)C1=C(N)N=CO1 | N=C(N)c1ocnc1N | false | CC(C)C1CCCC1C | c1cocn1 | 126.119 | 31.9315 | -0.45913 | 4 | 3 |
10,867 | 3.09686 | 2.02202 | 1.59679 | 2.7636 | 65.19 | -0.2346 | 0.0059 | 0.2405 | 845.8651 | 0.129616 | -383.707113 | -383.699513 | -383.698568 | -383.738632 | 28.76 | CC12CC(C1O)C2=O | CC12CC(C1=O)C2O | false | CC1C2CC1(C)C2C | O=C1C2CC1C2 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
37,763 | 2.41079 | 2.40423 | 1.95561 | 1.2276 | 76.17 | -0.2174 | 0.0112 | 0.2286 | 818.7223 | 0.139642 | -384.689067 | -384.68305 | -384.682105 | -384.718892 | 26.368 | O1C2C3C=CC1C=CC23 | C1=CC2C3C=CC1OC23 | false | C1CC2C3CCC1CC23 | C1=CC2C3C=CC1OC23 | 120.151 | 33.921 | 1.1258 | 1 | 0 |
106,216 | 2.84909 | 1.70359 | 1.26786 | 1.4276 | 71.44 | -0.2345 | -0.0092 | 0.2254 | 992.0387 | 0.13566 | -421.736399 | -421.729032 | -421.728088 | -421.768189 | 29.367 | OCC12C=CC3C1OC23 | OCC12C=CC3C1OC32 | false | CCC12CCC3C1CC32 | C1=CC2C3OC2C13 | 124.139 | 30.8098 | -0.0679 | 2 | 1 |
59,622 | 3.09121 | 1.15928 | 1.03312 | 3.8539 | 67.98 | -0.263 | 0.0503 | 0.3134 | 1,210.021 | 0.148409 | -476.278951 | -476.270211 | -476.269267 | -476.31275 | 32.34 | CC(O)C1CNC(=O)O1 | CC(O)C1CNC(=O)O1 | true | CC1CCC(C(C)C)C1 | O=C1NCCO1 | 131.131 | 29.9525 | -0.5244 | 3 | 2 |
10,636 | 2.5414 | 1.92891 | 1.37578 | 4.5923 | 69.79 | -0.2478 | 0.0224 | 0.2702 | 956.4035 | 0.141929 | -360.012074 | -360.003368 | -360.002424 | -360.045062 | 31.397 | CN1CC1(CN)C#N | CN1CC1(C#N)CN | false | CCC1(CC)CC1C | C1CN1 | 111.148 | 30.0284 | -0.84712 | 3 | 1 |
7,876 | 3.8662 | 1.8224 | 1.24803 | 1.5759 | 68.51 | -0.2616 | -0.0727 | 0.189 | 914.6132 | 0.108202 | -378.790049 | -378.782731 | -378.781787 | -378.821721 | 26.77 | CC1=CC(=O)NC1=N | CC1=CC(=O)NC1=N | true | CC1CC(C)C(C)C1 | N=C1C=CC(=O)N1 | 110.116 | 29.6264 | 0.03977 | 2 | 2 |
45,388 | 2.14514 | 1.73464 | 1.24572 | 2.9213 | 79.88 | -0.2363 | -0.0268 | 0.2096 | 1,060.2372 | 0.13445 | -384.650538 | -384.642244 | -384.6413 | -384.683793 | 31.524 | O=C1CC2CCC12C#C | C#CC12CCC1CC2=O | false | CCC12CCC1CC2C | O=C1CC2CCC12 | 120.151 | 33.614 | 0.9888 | 1 | 0 |
102,811 | 2.46882 | 0.95804 | 0.80924 | 2.3903 | 83.6 | -0.2491 | -0.0237 | 0.2254 | 1,533.8108 | 0.201477 | -425.432108 | -425.420699 | -425.419755 | -425.469352 | 39.959 | COC(CC=O)C(C)C | COC(CC=O)C(C)C | true | CCCC(CC)C(C)C | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
88,282 | 3.61928 | 1.03537 | 0.93445 | 4.5251 | 74.66 | -0.2491 | -0.0091 | 0.2401 | 1,300.7197 | 0.14602 | -439.057 | -439.047972 | -439.047028 | -439.091619 | 32.227 | CC1CN1C(=O)C1CO1 | CC1CN1C(=O)C1CO1 | true | CC1CC1C(C)C1CC1 | O=C(C1CO1)N1CC1 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
108,139 | 3.48285 | 1.33144 | 1.27539 | 1.9363 | 74.59 | -0.2129 | 0.076 | 0.2889 | 1,087.8976 | 0.159592 | -422.983982 | -422.976215 | -422.975271 | -423.016378 | 30.263 | CCC12OC3COC1C23 | CCC12OC3COC1C32 | false | CCC12CC3CCC1C32 | C1OC2C3OC1C23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
65,012 | 2.24362 | 1.33777 | 1.06883 | 3.1803 | 77.86 | -0.2433 | -0.0254 | 0.2179 | 1,197.3344 | 0.14426 | -401.894077 | -401.884359 | -401.883414 | -401.928996 | 35.175 | CC1(CN1)C(C=O)C#C | C#CC(C=O)C1(C)CN1 | false | CCC(CC)C1(C)CC1 | C1CN1 | 123.155 | 34.7947 | -0.2034 | 2 | 1 |
26,809 | 3.9418 | 1.0794 | 0.8512 | 5.1943 | 75.62 | -0.206 | -0.0127 | 0.1933 | 1,251.1114 | 0.103062 | -432.914273 | -432.906175 | -432.905231 | -432.946802 | 30.274 | NC1=C(O)NC(=C1)C#N | N#Cc1cc(N)c(O)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 123.115 | 31.5849 | 0.17418 | 3 | 3 |
1,061 | 6.64589 | 1.81588 | 1.56812 | 1.7799 | 66.7 | -0.1989 | 0.0515 | 0.2504 | 816.0269 | 0.138594 | -288.683173 | -288.676268 | -288.675324 | -288.714329 | 25.695 | CCC1=CNC=C1 | CCc1cc[nH]c1 | false | CCC1CCCC1 | c1cc[nH]c1 | 95.145 | 30.1707 | 1.5771 | 0 | 1 |
14,365 | 4.06107 | 2.15829 | 1.87626 | 1.4295 | 71.32 | -0.2412 | 0.0872 | 0.3284 | 780.3739 | 0.156676 | -347.732949 | -347.726869 | -347.725925 | -347.763051 | 25.324 | C1C2CC11OCCC21 | C1CC2C3CC2(C3)O1 | false | C1CC2C3CC2(C1)C3 | C1CC2C3CC2(C3)O1 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
123,331 | 4.61506 | 1.0972 | 0.89494 | 2.3639 | 74.46 | -0.2403 | -0.076 | 0.1643 | 1,210.3135 | 0.101081 | -395.702013 | -395.694334 | -395.69339 | -395.735722 | 27.794 | C#CCC1=CN=CN=N1 | C#CCc1cncnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 119.127 | 32.364 | 0.0473 | 3 | 0 |
101,057 | 2.18084 | 1.32631 | 0.9339 | 5.556 | 79.73 | -0.2625 | 0.0276 | 0.2901 | 1,307.0753 | 0.171074 | -399.312435 | -399.302492 | -399.301548 | -399.347452 | 36.301 | CCC(N)C1(CN1)C#N | CCC(N)C1(C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
76,667 | 2.73245 | 1.09464 | 0.99547 | 1.3356 | 72.3 | -0.2488 | 0.0062 | 0.255 | 1,293.9892 | 0.155739 | -460.178684 | -460.168274 | -460.16733 | -460.215525 | 35.98 | CC1C(O)C1OC(C)=O | CC(=O)OC1C(C)C1O | false | CC(C)CC1C(C)C1C | C1CC1 | 130.143 | 30.7248 | -0.0713 | 3 | 1 |
19,125 | 3.35312 | 1.79032 | 1.35038 | 1.6254 | 70.68 | -0.2599 | 0.0253 | 0.2851 | 931.8485 | 0.128728 | -346.529839 | -346.522062 | -346.521118 | -346.561918 | 29.405 | C#CC1(CO1)C1CC1 | C#CC1(C2CC2)CO1 | false | CCC1(C2CC2)CC1 | C1CC1C1CO1 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
114,360 | 2.80877 | 1.15619 | 1.07563 | 1.5259 | 85.56 | -0.2366 | 0.0777 | 0.3142 | 1,303.5187 | 0.205656 | -388.269666 | -388.260393 | -388.259449 | -388.30388 | 35.37 | CCC1OC2C(C)CC12 | CCC1OC2C(C)CC12 | true | CCC1CC2C(C)CC12 | C1CC2OCC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
121,425 | 3.22536 | 0.86069 | 0.70867 | 1.0539 | 72.84 | -0.2456 | -0.0295 | 0.2161 | 1,551.6705 | 0.147084 | -472.44574 | -472.435625 | -472.434681 | -472.481471 | 36.427 | NC(=O)C(N)=NCCO | NC(=O)C(N)=NCCO | true | CCCCC(C)C(C)C | 131.135 | 32.7696 | -2.1788 | 3 | 3 | |
56,252 | 5.4112 | 0.55114 | 0.52589 | 3.7217 | 80.31 | -0.2435 | -0.0091 | 0.2344 | 2,104.3496 | 0.179298 | -424.229907 | -424.219394 | -424.218449 | -424.267655 | 36.214 | CC(=O)CCCC1CO1 | CC(=O)CCCC1CO1 | true | CC(C)CCCC1CC1 | C1CO1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
54,914 | 3.4657 | 1.11568 | 0.98613 | 6.8572 | 75.55 | -0.2363 | 0.0326 | 0.2689 | 1,252.0634 | 0.171345 | -440.319576 | -440.31074 | -440.309796 | -440.352782 | 34.309 | CC1([NH3+])CC(C1)C([O-])=O | CC1([NH3+])CC(C(=O)[O-])C1 | false | CC(C)C1CC(C)(C)C1 | C1CCC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
49,041 | 2.80997 | 1.64308 | 1.31569 | 1.4033 | 69.13 | -0.2538 | -0.041 | 0.2127 | 976.0203 | 0.124728 | -437.896993 | -437.889536 | -437.888592 | -437.929421 | 27.834 | O=CC12CCC1N=CO2 | O=CC12CCC1N=CO2 | true | CCC12CCCC1CC2 | C1=NC2CCC2O1 | 125.127 | 31.394 | 0.145 | 3 | 0 |
16,936 | 3.55549 | 2.14103 | 1.95024 | 3.8403 | 66.81 | -0.2321 | 0.0332 | 0.2653 | 768.6397 | 0.146641 | -363.917786 | -363.911695 | -363.910751 | -363.947736 | 25.097 | O=C1NC2CCC1C2 | O=C1NC2CCC1C2 | true | CC1CC2CCC1C2 | O=C1NC2CCC1C2 | 111.144 | 29.2717 | 0.2849 | 1 | 1 |
106,693 | 2.58368 | 1.54029 | 1.26168 | 2.9009 | 78.36 | -0.2503 | 0.087 | 0.3373 | 1,084.0165 | 0.17157 | -403.093666 | -403.085277 | -403.084333 | -403.126211 | 33.154 | CC12NC1(CO)C1CC21 | CC12NC1(CO)C1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1NC21 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
20,267 | 4.19006 | 2.86353 | 2.5388 | 1.1311 | 57.4 | -0.25 | 0.0848 | 0.3348 | 602.3457 | 0.110602 | -382.497571 | -382.492989 | -382.492045 | -382.526013 | 20.086 | O1C2C3C4OC2C1C34 | O1C2C3OC4C2C4C13 | false | C1C2C3CC4C2C4C13 | O1C2C3OC4C2C4C13 | 110.112 | 24.302 | -0.2192 | 2 | 0 |
69,501 | 3.01498 | 1.40363 | 1.27528 | 0.8656 | 78.26 | -0.2288 | 0.0769 | 0.3056 | 1,086.9571 | 0.171488 | -403.120476 | -403.112333 | -403.111389 | -403.152394 | 33.336 | CC12NC1CC1(O)CC21 | CC12NC1CC1(O)CC12 | false | CC12CC3CC3(C)C1C2 | C1C2CC2C2NC12 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
82,976 | 2.45339 | 2.02911 | 1.65815 | 0.5057 | 77.06 | -0.2102 | 0.0722 | 0.2824 | 930.9601 | 0.173507 | -403.114477 | -403.107271 | -403.106327 | -403.145896 | 29.385 | CC1C2OC3CCN1C23 | CC1C2OC3CCN1C32 | false | CC1C2CCC3CC1C32 | C1CN2CC3OC1C32 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
59,635 | 3.03676 | 1.12694 | 1.01777 | 1.223 | 76.53 | -0.2461 | 0.0207 | 0.2667 | 1,280.9282 | 0.170466 | -440.317214 | -440.307742 | -440.306798 | -440.351758 | 34.678 | CC(O)C1COC(C)=N1 | CC1=NC(C(C)O)CO1 | false | CC1CCC(C(C)C)C1 | C1=NCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
65,050 | 2.33418 | 1.53954 | 1.20741 | 4.8162 | 75.88 | -0.2625 | 0.02 | 0.2826 | 1,091.8968 | 0.147927 | -398.089999 | -398.081243 | -398.080299 | -398.123405 | 32.907 | CC1(CN1)C1(CN1)C#N | CC1(C2(C#N)CN2)CN1 | false | CCC1(C2(C)CC2)CC1 | C1NC1C1CN1 | 123.159 | 32.7544 | -0.78612 | 3 | 2 |
54,827 | 2.68886 | 1.3057 | 1.13072 | 3.5832 | 77.39 | -0.2283 | -0.0112 | 0.2171 | 1,185.5592 | 0.156898 | -423.004353 | -422.995161 | -422.994217 | -423.038724 | 33.635 | CC(=O)C1C2OCC12C | CC(=O)C1C2OCC21C | false | CC(C)C1C2CCC21C | C1OC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
86,576 | 2.95602 | 1.17483 | 0.92341 | 3.8185 | 80.22 | -0.2282 | 0.0608 | 0.289 | 1,320.7183 | 0.182279 | -420.443547 | -420.433523 | -420.432579 | -420.478945 | 36.635 | CC1CN(C1C)C(N)=O | CC1CN(C(N)=O)C1C | false | CC(C)C1CC(C)C1C | C1CNC1 | 128.175 | 34.9154 | 0.4053 | 1 | 1 |
77,717 | 2.85728 | 1.74774 | 1.60651 | 2.0785 | 67.01 | -0.2243 | 0.0046 | 0.2289 | 894.0543 | 0.125308 | -437.829544 | -437.8225 | -437.821556 | -437.860549 | 28.223 | OC1C23CCC12N=CO3 | OC1C23CCC12OC=N3 | false | CC1C23CCCC12CC3 | C1=NC23CCC2(C3)O1 | 125.127 | 30.2798 | -0.3092 | 3 | 1 |
111,750 | 2.61723 | 1.23109 | 1.0129 | 1.5635 | 79.21 | -0.2227 | 0.0666 | 0.2893 | 1,292.4459 | 0.18083 | -424.16931 | -424.159721 | -424.158777 | -424.204106 | 34.891 | CCC12COC1C2OC | CCC12COC1C2OC | true | CCC1C2CCC12CC | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
45,930 | 2.91241 | 1.4923 | 1.02336 | 2.4232 | 64.85 | -0.2761 | -0.087 | 0.1891 | 1,075.8503 | 0.100837 | -473.879736 | -473.872091 | -473.871147 | -473.912837 | 27.849 | N=C1OC(=O)CCC1=O | N=C1OC(=O)CCC1=O | true | CC1CCC(C)C(C)C1 | N=C1OC(=O)CCC1=O | 127.099 | 28.0597 | -0.13023 | 4 | 1 |
40,671 | 3.97919 | 1.05735 | 0.96127 | 1.7062 | 82.93 | -0.2552 | 0.0772 | 0.3324 | 1,313.898 | 0.182429 | -387.049938 | -387.041372 | -387.040428 | -387.083583 | 32.958 | C1CC1C1OC11CCC1 | C1CC2(C1)OC2C1CC1 | false | C1CC2(C1)CC2C1CC1 | C1CC2(C1)OC2C1CC1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
81,601 | 3.65718 | 0.94409 | 0.89306 | 4.1704 | 84.19 | -0.3046 | 0.0391 | 0.3437 | 1,380.8999 | 0.171894 | -365.977926 | -365.96946 | -365.968515 | -366.011552 | 32.391 | CC1C2CC1C2CC#N | CC1C2CC1C2CC#N | true | CCCC1C2CC1C2C | C1C2CC1C2 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
54,757 | 2.63891 | 1.44387 | 1.15949 | 2.6659 | 76.11 | -0.235 | -0.0107 | 0.2243 | 1,122.779 | 0.157665 | -422.996554 | -422.987724 | -422.986779 | -423.030377 | 33.319 | CC(=O)C1C2CC1(O)C2 | CC(=O)C1C2CC1(O)C2 | true | CC(C)C1C2CC1(C)C2 | C1C2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
78,826 | 3.72723 | 1.3244 | 1.15643 | 4.0292 | 76.89 | -0.2282 | 0.0348 | 0.263 | 1,072.6875 | 0.136774 | -380.808706 | -380.80123 | -380.800286 | -380.840579 | 29.067 | CN1C2C3C2C1C3C#N | CN1C2C(C#N)C3C2C31 | false | CCC1C2C(C)C3C1C23 | C1C2NC3C1C23 | 120.155 | 31.422 | 0.06838 | 2 | 0 |
2,052 | 4.94479 | 2.62705 | 1.75218 | 3.6605 | 59.44 | -0.2391 | 0.0138 | 0.2529 | 688.8863 | 0.115751 | -324.624318 | -324.618091 | -324.617147 | -324.65477 | 22.853 | O=C1CC=CCN1 | O=C1CC=CCN1 | true | CC1CCCCC1 | O=C1CC=CCN1 | 97.117 | 26.7667 | 0.0625 | 1 | 1 |
83,598 | 2.26988 | 1.70126 | 1.16968 | 2.3376 | 76.13 | -0.2417 | -0.0215 | 0.2202 | 1,104.9565 | 0.158089 | -423.022951 | -423.014119 | -423.013175 | -423.056419 | 33.349 | CC1C2CCC2(O)C1=O | CC1C(=O)C2(O)CCC12 | false | CC1C(C)C2(C)CCC12 | O=C1CC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
8,314 | 3.74223 | 1.25674 | 1.14195 | 2.4254 | 72.08 | -0.2477 | 0.079 | 0.3268 | 1,148.8634 | 0.176153 | -386.12145 | -386.112784 | -386.11184 | -386.154922 | 32.318 | CCOC1CC(O)C1 | CCOC1CC(O)C1 | true | CCCC1CC(C)C1 | C1CCC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
3,502 | 6.57234 | 2.17258 | 2.01119 | 1.223 | 54.31 | -0.2434 | -0.0399 | 0.2035 | 645.9239 | 0.101115 | -344.380267 | -344.374399 | -344.373455 | -344.410195 | 21.531 | O=CC1C2CC1O2 | O=CC1C2CC1O2 | true | CCC1C2CC1C2 | C1C2CC1O2 | 98.101 | 22.832 | -0.0274 | 2 | 0 |
112,140 | 3.28854 | 1.07867 | 0.84415 | 4.5482 | 74.01 | -0.2339 | -0.0927 | 0.1412 | 1,348.0397 | 0.146093 | -439.103932 | -439.095049 | -439.094105 | -439.137973 | 32.281 | CCN1CC(=O)C(=O)C1 | CCN1CC(=O)C(=O)C1 | true | CCC1CC(C)C(C)C1 | O=C1CNCC1=O | 127.143 | 32.128 | -0.5399 | 3 | 0 |
26,718 | 3.2121 | 1.21638 | 0.89138 | 3.6522 | 74.72 | -0.2305 | -0.0454 | 0.1852 | 1,241.6725 | 0.123457 | -437.929201 | -437.920195 | -437.919251 | -437.963461 | 31.781 | CC1=C(N)OC=C1C=O | Cc1c(C=O)coc1N | false | CCC1CCC(C)C1C | c1ccoc1 | 125.127 | 33.2449 | 0.98272 | 3 | 1 |
54,765 | 2.68305 | 1.50902 | 1.1454 | 2.0411 | 76.04 | -0.2399 | 0.0279 | 0.2677 | 1,110.6296 | 0.159729 | -419.167709 | -419.159068 | -419.158124 | -419.201045 | 33.054 | CC12CN(C1)C2C(N)=O | CC12CN(C1)C2C(N)=O | true | CC(C)C1C2CC1(C)C2 | C1C2CN1C2 | 126.159 | 32.6624 | -0.8242 | 2 | 1 |
25,661 | 6.13017 | 0.77214 | 0.68872 | 0.9467 | 80.76 | -0.2089 | -0.0132 | 0.1958 | 1,566.8822 | 0.100685 | -436.704855 | -436.696421 | -436.695476 | -436.740009 | 29.42 | CC#CC1=CN=C(O)O1 | CC#Cc1cnc(O)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 123.111 | 30.7198 | 0.7516 | 3 | 1 |
97,443 | 3.10746 | 0.93192 | 0.89071 | 1.9484 | 82.18 | -0.2321 | 0.0193 | 0.2515 | 1,460.5613 | 0.18116 | -420.381171 | -420.371052 | -420.370108 | -420.417288 | 36.368 | CN=COCC1(C)CN1 | CN=COCC1(C)CN1 | true | CCCCCC1(C)CC1 | C1CN1 | 128.175 | 36.7757 | 0.023 | 3 | 1 |
58,316 | 3.26059 | 0.71657 | 0.61749 | 2.0037 | 88.62 | -0.2548 | 0.0586 | 0.3134 | 1,842.4614 | 0.202098 | -388.264361 | -388.252985 | -388.252041 | -388.301365 | 41.535 | CC(O)C(C)CCC#C | C#CCCC(C)C(C)O | false | CCCCC(C)C(C)C | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
51,415 | 4.37297 | 0.99324 | 0.96648 | 3.0396 | 77.24 | -0.2251 | -0.0222 | 0.2029 | 1,255.0536 | 0.147079 | -401.88673 | -401.878958 | -401.878014 | -401.919838 | 29.861 | O=CCN1C2CC1C=C2 | O=CCN1C2C=CC1C2 | false | CCCC1C2CCC1C2 | C1=CC2CC1N2 | 123.155 | 34.103 | 0.198 | 2 | 0 |
16,121 | 4.39761 | 1.63988 | 1.43109 | 5.3602 | 68.92 | -0.2705 | 0.023 | 0.2934 | 891.1909 | 0.133405 | -342.791761 | -342.785006 | -342.784061 | -342.822566 | 26.131 | N#CC12CCCC1N2 | N#CC12CCCC1N2 | true | CCC12CCCC1C2 | C1CC2NC2C1 | 108.144 | 29.1187 | 0.40448 | 2 | 1 |
129,965 | 5.67085 | 0.98288 | 0.89157 | 4.7135 | 72.15 | -0.2172 | 0.0194 | 0.2366 | 1,278.0892 | 0.127806 | -430.248202 | -430.240271 | -430.239326 | -430.281121 | 29.527 | NC1=NC(=NN1)C1CN1 | Nc1nc(C2CN2)n[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CN2)n[nH]1 | 125.135 | 31.5388 | -0.9688 | 4 | 3 |
117,468 | 6.33944 | 0.65338 | 0.60838 | 5.7611 | 67.75 | -0.2767 | -0.0091 | 0.2676 | 1,785.4423 | 0.132881 | -496.152768 | -496.142795 | -496.141851 | -496.189605 | 33.19 | CCOC(=O)COC=O | CCOC(=O)COC=O | true | CCCCC(C)CCC | 132.115 | 28.649 | -0.2775 | 4 | 0 | |
122,744 | 4.18635 | 0.4866 | 0.46472 | 2.3449 | 86.37 | -0.2493 | 0.0342 | 0.2835 | 2,431.1593 | 0.179817 | -424.185898 | -424.17468 | -424.173736 | -424.226226 | 37.989 | CCC#CCOCCO | CCC#CCOCCO | true | CCCCCCCCC | 128.171 | 35.9718 | 0.4087 | 2 | 1 | |
71,980 | 2.90018 | 1.67893 | 1.23954 | 1.0447 | 80.27 | -0.2336 | 0.0307 | 0.2642 | 1,012.1501 | 0.134894 | -384.604952 | -384.597075 | -384.596131 | -384.63689 | 31.527 | OC12CC3CC1(C#C)C23 | C#CC12CC3CC1(O)C32 | false | CCC12CC3CC1(C)C32 | C1C2CC3C1C23 | 120.151 | 32.4298 | 0.3905 | 1 | 1 |
11,998 | 3.24415 | 2.01679 | 1.77332 | 1.4521 | 75.85 | -0.23 | 0.0162 | 0.2461 | 858.0025 | 0.166225 | -327.913116 | -327.9056 | -327.904656 | -327.944148 | 30.208 | CC1(C)C=CC2NC12 | CC1(C)C=CC2NC21 | false | CC1(C)CCC2CC21 | C1=CC2NC2C1 | 109.172 | 33.6327 | 0.9228 | 1 | 1 |
107,576 | 2.6211 | 1.5453 | 1.12554 | 3.5971 | 79.15 | -0.2359 | 0.0321 | 0.268 | 1,139.9642 | 0.1725 | -403.193393 | -403.184782 | -403.183838 | -403.226537 | 32.947 | CCC12CC1CNC2=O | CCC12CC1CNC2=O | true | CCC12CC1CCC2C | O=C1NCC2CC12 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
133,529 | 2.25793 | 1.34556 | 1.27195 | 1.9063 | 57.72 | -0.2667 | -0.0387 | 0.2281 | 1,062.5634 | 0.117322 | -569.414895 | -569.40527 | -569.404326 | -569.449643 | 34.123 | CC(C)(C=O)C(F)(F)F | CC(C)(C=O)C(F)(F)F | true | CCC(C)(C)C(C)(C)C | 140.104 | 25.9 | 1.7738 | 1 | 0 | |
75,649 | 2.32093 | 1.6331 | 1.28 | 3.0701 | 69.17 | -0.2482 | -0.0744 | 0.1738 | 1,009.96 | 0.112182 | -457.800357 | -457.792345 | -457.791401 | -457.833274 | 29.572 | OC1C(=O)C2C3CC12O3 | O=C1C(O)C23CC(O2)C13 | false | CC1C(C)C23CC(C2)C13 | O=C1CC23CC(O2)C13 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
111,500 | 2.77546 | 1.34771 | 1.15152 | 3.1462 | 81.12 | -0.2442 | 0.069 | 0.3132 | 1,183.6259 | 0.196339 | -404.344572 | -404.33603 | -404.335086 | -404.377516 | 34.041 | CCC1C2NC2CC1O | CCC1C(O)CC2NC21 | false | CCC1C(C)CC2CC21 | C1CC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
61,926 | 2.35148 | 1.07295 | 0.86331 | 3.2777 | 79.41 | -0.2794 | 0.0133 | 0.2926 | 1,410.7188 | 0.1692 | -403.138817 | -403.128935 | -403.127991 | -403.175022 | 35.349 | CC(OCC#N)C1CC1 | CC(OCC#N)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
102,661 | 2.40454 | 1.01958 | 0.81628 | 2.2486 | 79.88 | -0.2316 | 0.0837 | 0.3153 | 1,489.6365 | 0.192508 | -441.431288 | -441.420894 | -441.41995 | -441.46761 | 37.024 | COC(CO)CN1CC1 | COC(CO)CN1CC1 | true | CCC(CC)CC1CC1 | C1CN1 | 131.175 | 34.3228 | -0.6907 | 3 | 1 |
89,179 | 2.37736 | 1.34768 | 1.13053 | 1.2333 | 86.62 | -0.2348 | 0.0747 | 0.3095 | 1,246.0413 | 0.203606 | -388.27166 | -388.261667 | -388.260723 | -388.305419 | 38.922 | CC1CC2(C)C1C2(C)O | CC1CC2(C)C1C2(C)O | true | CC1CC2(C)C1C2(C)C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
17,231 | 4.86458 | 1.77408 | 1.55182 | 2.9806 | 69.82 | -0.2437 | -0.0222 | 0.2215 | 834.3482 | 0.131256 | -346.565048 | -346.558539 | -346.557595 | -346.595711 | 25.251 | O=CC12CC3CC1C23 | O=CC12CC3CC1C32 | false | CCC12CC3CC1C32 | C1C2CC3C1C23 | 108.14 | 28.201 | 0.8413 | 1 | 0 |
51,948 | 5.92807 | 0.61231 | 0.59145 | 3.8481 | 79.48 | -0.2504 | -0.0216 | 0.2287 | 1,861.3089 | 0.156649 | -423.046782 | -423.037042 | -423.036097 | -423.083416 | 33.773 | O=CCCC(=O)C1CC1 | O=CCCC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
96,666 | 3.02419 | 0.89975 | 0.80435 | 4.587 | 80.43 | -0.2628 | 0.0107 | 0.2734 | 1,502.9039 | 0.15596 | -419.229751 | -419.218934 | -419.21799 | -419.267004 | 36.76 | CN=C(C)OC(C)C#N | CN=C(C)OC(C)C#N | true | CCC(C)CC(C)CC | 126.159 | 35.193 | 0.96328 | 3 | 0 | |
40,231 | 2.11428 | 2.0957 | 1.27633 | 2.4575 | 67.49 | -0.2586 | 0.0543 | 0.3129 | 996.3242 | 0.13543 | -458.907845 | -458.900084 | -458.89914 | -458.940601 | 29.203 | C1OC11COCC11CO1 | C1OCC2(CO2)C12CO2 | false | C1CC2(CC2)C2(C1)CC2 | C1OCC2(CO2)C12CO2 | 128.127 | 28.185 | -0.4454 | 3 | 0 |
66,140 | 3.06497 | 1.35204 | 1.24556 | 3.1187 | 67.79 | -0.2589 | -0.0462 | 0.2127 | 1,048.4706 | 0.135298 | -458.961168 | -458.953274 | -458.95233 | -458.993543 | 30.405 | OC1(CCC2OC12)C=O | O=CC1(O)CCC2OC21 | false | CCC1(C)CCC2CC21 | C1CC2OC2C1 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
131,517 | 3.043 | 1.59069 | 1.15028 | 2.329 | 70.29 | -0.2488 | -0.016 | 0.2328 | 1,032.9159 | 0.12657 | -437.877898 | -437.870651 | -437.869707 | -437.909855 | 27.649 | OC1CCC2=C1ON=C2 | OC1CCc2cnoc21 | false | CC1CCC2CCCC12 | c1noc2c1CCC2 | 125.127 | 29.7838 | 0.6542 | 3 | 1 |
48,614 | 2.68887 | 1.6692 | 1.24125 | 3.3017 | 70.24 | -0.258 | -0.0368 | 0.2213 | 998.7945 | 0.125058 | -437.882508 | -437.875133 | -437.874189 | -437.914819 | 28.108 | N=C1OC2CC1(C2)C=O | N=C1OC2CC1(C=O)C2 | false | CCC12CC(CC1C)C2 | N=C1OC2CC1C2 | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
15,821 | 6.44985 | 0.91484 | 0.85881 | 1.7463 | 66.05 | -0.2574 | -0.0249 | 0.2325 | 1,322.2293 | 0.14122 | -400.984032 | -400.975267 | -400.974323 | -401.01837 | 30.356 | OCCC(=O)C1CN1 | O=C(CCO)C1CN1 | false | CCCC(C)C1CC1 | C1CN1 | 115.132 | 28.5005 | -1.0903 | 3 | 2 |
1,135 | 4.92901 | 1.86219 | 1.77689 | 2.9233 | 64.37 | -0.2386 | -0.0171 | 0.2215 | 792.7756 | 0.146177 | -309.738198 | -309.730638 | -309.729694 | -309.769847 | 28.491 | CC1(C)CC(=O)C1 | CC1(C)CC(=O)C1 | true | CC1CC(C)(C)C1 | O=C1CCC1 | 98.145 | 28.022 | 1.3755 | 1 | 0 |
28,605 | 5.55982 | 0.96049 | 0.86945 | 3.4624 | 73.22 | -0.1947 | 0.0317 | 0.2265 | 1,293.1359 | 0.126547 | -434.072389 | -434.064406 | -434.063462 | -434.105454 | 29.692 | OC1=CN=C(N1)C1CN1 | Oc1cnc(C2CN2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(C2CN2)n1 | 125.131 | 30.9962 | -0.2404 | 3 | 3 |
49,323 | 2.58659 | 1.4904 | 1.03052 | 4.7944 | 76.8 | -0.2474 | -0.0269 | 0.2205 | 1,146.5172 | 0.135672 | -418.010681 | -418.002431 | -418.001486 | -418.043764 | 30.767 | N=C1CC2(CC2)N1C=O | N=C1CC2(CC2)N1C=O | true | CCC1C(C)CC12CC2 | N=C1CC2(CC2)N1 | 124.143 | 32.2117 | 0.35837 | 2 | 1 |
90,020 | 2.83251 | 1.48047 | 1.16447 | 3.8796 | 75.87 | -0.2494 | -0.0348 | 0.2146 | 1,096.7919 | 0.158833 | -423.024876 | -423.016597 | -423.015652 | -423.057973 | 32.117 | OC1CC2(CCC2=O)C1 | O=C1CCC12CC(O)C2 | false | CC1CC2(CCC2C)C1 | O=C1CCC12CCC2 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
6,539 | 3.11629 | 1.65967 | 1.33803 | 1.6159 | 72.08 | -0.2393 | 0.0772 | 0.3165 | 1,016.1615 | 0.173229 | -386.11928 | -386.109543 | -386.108599 | -386.15283 | 36.065 | COC1(C)CC1(C)O | COC1(C)CC1(C)O | true | CCC1(C)CC1(C)C | C1CC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
117,931 | 2.89482 | 0.76567 | 0.63882 | 2.0418 | 76.3 | -0.2581 | -0.027 | 0.2311 | 1,770.2792 | 0.179336 | -461.3808 | -461.369791 | -461.368847 | -461.418043 | 38.558 | CCC(=O)C(O)CCO | CCC(=O)C(O)CCO | true | CCCC(C)C(C)CC | 132.159 | 33.0076 | -0.2912 | 3 | 2 | |
15,132 | 10.03805 | 0.67222 | 0.65883 | 2.0856 | 69.35 | -0.2548 | -0.0344 | 0.2204 | 1,610.8646 | 0.104301 | -382.489311 | -382.480841 | -382.479897 | -382.524784 | 27.93 | O=CCC#CC1CO1 | O=CCC#CC1CO1 | true | CCCCCC1CC1 | C1CO1 | 110.112 | 28.197 | -0.0224 | 2 | 0 |
59,276 | 3.0044 | 1.31994 | 1.02609 | 1.6535 | 82.77 | -0.2436 | 0.0005 | 0.2441 | 1,224.7648 | 0.182228 | -387.082291 | -387.073529 | -387.072584 | -387.1159 | 33.853 | CC(C)C1C=CC2OC12 | CC(C)C1C=CC2OC21 | false | CC(C)C1CCC2CC21 | C1=CC2OC2C1 | 124.183 | 36.129 | 1.5958 | 1 | 0 |
102,980 | 1.93899 | 1.33303 | 1.11287 | 1.4536 | 86.26 | -0.2422 | 0.0449 | 0.2871 | 1,265.049 | 0.179494 | -387.044611 | -387.033906 | -387.032962 | -387.08005 | 39.25 | CC1C(C)C1(CO)C#C | C#CC1(CO)C(C)C1C | false | CCC1(CC)C(C)C1C | C1CC1 | 124.183 | 36.6798 | 0.8841 | 1 | 1 |
58,602 | 2.16808 | 1.28758 | 1.0338 | 3.3914 | 78.9 | -0.2711 | 0.0322 | 0.3033 | 1,249.7913 | 0.16936 | -403.153027 | -403.143174 | -403.14223 | -403.187957 | 36.473 | CC(O)C1(CC#N)CC1 | CC(O)C1(CC#N)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
129,908 | 3.22427 | 1.32109 | 1.03957 | 5.268 | 73.05 | -0.2195 | 0.0086 | 0.2281 | 1,116.1529 | 0.113152 | -412.942623 | -412.934359 | -412.933415 | -412.97575 | 30.51 | NC1=CN=NN1CC#C | C#CCn1nncc1N | false | CCCC1CCCC1C | c1c[nH]nn1 | 122.131 | 33.2674 | -0.5065 | 4 | 1 |
54,435 | 3.73223 | 1.16422 | 0.99524 | 2.2492 | 67.48 | -0.2584 | -0.0576 | 0.2007 | 1,161.8113 | 0.109215 | -457.755309 | -457.746863 | -457.745919 | -457.789059 | 30.328 | CC(=O)C12CC(=O)C1O2 | CC(=O)C12CC(=O)C1O2 | true | CC1CC2(C(C)C)CC12 | O=C1CC2OC12 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
55,610 | 2.56813 | 0.8075 | 0.68789 | 1.8089 | 72.61 | -0.1869 | 0.0089 | 0.1958 | 1,601.2423 | 0.121714 | -471.265985 | -471.255249 | -471.254305 | -471.304879 | 35.682 | [O-]C(=O)CC(=[NH2+])NC=N | N=CNC(=[NH2+])CC(=O)[O-] | false | CCCC(C)CC(C)C | 129.119 | 28.4758 | -3.51933 | 3 | 3 | |
108,884 | 3.23037 | 0.97077 | 0.88953 | 4.9258 | 78.97 | -0.26 | -0.0067 | 0.2532 | 1,375.489 | 0.147429 | -401.966942 | -401.957969 | -401.957025 | -402.001522 | 32.076 | CCC1=CC(OC1)C#N | CCC1=CC(C#N)OC1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
76,754 | 2.11194 | 1.66348 | 1.27325 | 1.4426 | 84.45 | -0.2472 | 0.0585 | 0.3057 | 1,143.5097 | 0.205154 | -388.271188 | -388.261682 | -388.260738 | -388.304954 | 37.023 | CC1C(O)C2(C)CCC12 | CC1C(O)C2(C)CCC12 | true | CC1C(C)C2(C)CCC12 | C1CC2CCC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
115,123 | 2.82807 | 1.22291 | 0.96171 | 3.6104 | 72.67 | -0.2169 | -0.092 | 0.1249 | 1,247.9606 | 0.147131 | -439.107573 | -439.09861 | -439.097665 | -439.141937 | 32.477 | CCC1NCC(=O)C1=O | CCC1NCC(=O)C1=O | true | CCC1CCC(C)C1C | O=C1CNCC1=O | 127.143 | 32.0957 | -0.4936 | 3 | 1 |
21,904 | 5.61924 | 1.64832 | 1.27447 | 2.6342 | 61.8 | -0.2343 | -0.0733 | 0.161 | 864.723 | 0.084574 | -414.645534 | -414.63915 | -414.638206 | -414.676137 | 24.231 | OC1=NOC(=N)C=C1 | N=c1ccc(O)no1 | false | CC1CCC(C)CC1 | N=c1cccno1 | 112.088 | 24.0225 | -0.14033 | 4 | 2 |
63,723 | 3.08348 | 1.24012 | 1.07578 | 2.9664 | 81.03 | -0.2436 | -0.0301 | 0.2136 | 1,198.6939 | 0.168873 | -403.12577 | -403.116682 | -403.115737 | -403.159188 | 34.727 | CC1(C)CC2(CN12)C=O | CC1(C)CC2(C=O)CN12 | false | CCC12CC1C(C)(C)C2 | C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
59,937 | 2.17985 | 1.12125 | 0.92039 | 3.871 | 89.31 | -0.3026 | 0.0431 | 0.3457 | 1,444.88 | 0.214864 | -368.447403 | -368.436157 | -368.435213 | -368.483432 | 41.604 | CC(C)CC(C)(C)C#N | CC(C)CC(C)(C)C#N | true | CCC(C)(C)CC(C)C | 125.215 | 38.849 | 2.58228 | 1 | 0 | |
114,266 | 4.36432 | 1.11689 | 1.07354 | 0.5597 | 80.98 | -0.2241 | 0.0312 | 0.2552 | 1,216.1971 | 0.170597 | -402.973064 | -402.965025 | -402.964081 | -403.005558 | 31.886 | CCC1OC23CN(C2)C13 | CCC1OC23CN(C2)C13 | true | CCC1CC23CC(C2)C13 | C1OC23CN(C2)C13 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
36,692 | 4.90252 | 0.72819 | 0.69715 | 4.4791 | 83.36 | -0.2655 | 0.0387 | 0.3042 | 1,625.1533 | 0.171843 | -366.001713 | -365.993052 | -365.992107 | -366.035875 | 32.415 | N#CCCC1CC2CC12 | N#CCCC1CC2CC12 | true | CCCCC1CC2CC12 | C1CC2CC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
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