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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
11,222 | 4.64254 | 1.29624 | 1.08737 | 4.631 | 75.31 | -0.2531 | 0.0068 | 0.2598 | 1,092.0741 | 0.143068 | -326.766583 | -326.758749 | -326.757805 | -326.798921 | 28.775 | CC1=CC(CC1)C#N | CC1=CC(C#N)CC1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 107.156 | 32.094 | 1.86628 | 1 | 0 |
29,409 | 6.31984 | 0.83376 | 0.76575 | 3.9929 | 70.48 | -0.2286 | -0.0124 | 0.2162 | 1,437.2127 | 0.111253 | -457.811716 | -457.803272 | -457.802328 | -457.846129 | 29.51 | CC1=COC(OC=O)=C1 | Cc1coc(OC=O)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.111 | 30.137 | 1.12322 | 3 | 0 |
27,785 | 2.01442 | 1.76929 | 0.9531 | 6.221 | 80.03 | -0.2291 | -0.0444 | 0.1847 | 1,212.4109 | 0.1364 | -418.097102 | -418.088468 | -418.087524 | -418.130754 | 31.476 | CC1=CC(C)=NC(=O)N1 | Cc1cc(C)[nH]c(=O)n1 | false | CC1CC(C)CC(C)C1 | O=c1nccc[nH]1 | 124.143 | 34.3317 | 0.38674 | 2 | 1 |
69,644 | 2.93639 | 1.31589 | 1.19207 | 2.3152 | 74.51 | -0.2212 | -0.0196 | 0.2015 | 1,087.749 | 0.134458 | -421.763527 | -421.755632 | -421.754688 | -421.795733 | 31.149 | OC12CC1C1(CC21)C=O | O=CC12CC1C1(O)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1CC21 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
39,953 | 3.93142 | 1.23266 | 1.10519 | 1.1629 | 85.44 | -0.196 | 0.0157 | 0.2117 | 1,164.9427 | 0.158588 | -385.86431 | -385.85646 | -385.855516 | -385.896672 | 31.741 | C1CC11OC2(CC2)C=C1 | C1=CC2(CC2)OC12CC2 | false | C1CC12CCC1(CC1)C2 | C1=CC2(CC2)OC12CC2 | 122.167 | 34.155 | 1.638 | 1 | 0 |
19,298 | 3.19592 | 1.82251 | 1.40785 | 3.3647 | 63.43 | -0.244 | 0.0514 | 0.2955 | 907.715 | 0.142254 | -400.934199 | -400.926334 | -400.92539 | -400.966416 | 29.405 | OCC1C(O)C2CN12 | OCC1C(O)C2CN12 | true | CCC1C(C)C2CC12 | C1CN2CC12 | 115.132 | 27.3746 | -1.594 | 3 | 2 |
27,555 | 5.00325 | 0.97212 | 0.86037 | 1.8693 | 74.89 | -0.1968 | 0.0515 | 0.2483 | 1,325.2922 | 0.137734 | -418.038465 | -418.030435 | -418.02949 | -418.071792 | 30.663 | OC1=NC(=CN1)C1CC1 | Oc1nc(C2CC2)c[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CC2)c[nH]1 | 124.143 | 32.2275 | 0.9927 | 2 | 2 |
85,360 | 2.87986 | 1.31785 | 1.0679 | 3.5749 | 77.82 | -0.2387 | -0.0526 | 0.1861 | 1,158.9153 | 0.159154 | -423.061301 | -423.052562 | -423.051618 | -423.094465 | 33.389 | CC1CC(=O)C=CC1O | CC1CC(=O)C=CC1O | true | CC1CCC(C)C(C)C1 | O=C1C=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
12,672 | 3.28795 | 1.81966 | 1.35074 | 3.1077 | 72.1 | -0.2532 | 0.0307 | 0.2839 | 964.7163 | 0.166617 | -365.094942 | -365.086841 | -365.085897 | -365.1272 | 30.561 | CC1COC(=N)C1C | CC1COC(=N)C1C | true | CC1CCC(C)C1C | N=C1CCCO1 | 113.16 | 32.0067 | 1.26607 | 2 | 1 |
54,079 | 2.2414 | 0.87027 | 0.6277 | 7.4367 | 80.81 | -0.1588 | -0.0202 | 0.1387 | 1,636.1753 | 0.097396 | -470.030837 | -470.019857 | -470.018913 | -470.06972 | 34.762 | [O-]C(=O)C(NC=[NH2+])C#N | N#CC(NC=[NH2+])C(=O)[O-] | false | CCCC(CC)C(C)C | 127.103 | 25.5331 | -3.99452 | 3 | 2 | |
74,192 | 2.26828 | 1.56196 | 0.98712 | 3.8769 | 85.08 | -0.2272 | -0.0438 | 0.1834 | 1,212.4013 | 0.159573 | -385.926844 | -385.918379 | -385.917435 | -385.959963 | 32.369 | CC1=CC(=O)CC=CC1 | CC1=CC(=O)CC=CC1 | true | CC1CCCCC(C)C1 | O=C1C=CCC=CC1 | 122.167 | 37.138 | 1.8518 | 1 | 0 |
59,839 | 3.52977 | 0.63856 | 0.55802 | 3.8896 | 88.23 | -0.2664 | 0.0201 | 0.2865 | 1,979.0036 | 0.16855 | -366.010604 | -365.999844 | -365.9989 | -366.049455 | 37.381 | CC(C)CC#CCC#N | CC(C)CC#CCC#N | true | CCCCCCC(C)C | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
79,585 | 2.15036 | 1.70656 | 1.53115 | 1.7664 | 78.97 | -0.2287 | 0.0684 | 0.2971 | 1,033.1601 | 0.169302 | -403.082493 | -403.07348 | -403.072536 | -403.115393 | 34.85 | CN1C2C3CC3(O)C12C | CN1C2C3CC3(O)C21C | false | CC1C2C3CC3(C)C12C | C1C2C1C1NC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
67,787 | 2.71428 | 2.38593 | 1.65037 | 1.1996 | 74.25 | -0.231 | 0.0079 | 0.2389 | 838.8901 | 0.137775 | -384.6347 | -384.628464 | -384.62752 | -384.664685 | 27.389 | OC12C=CC3C4C(C14)C23 | OC12C=CC3C4C(C31)C42 | false | CC12CCC3C4C(C31)C42 | C1=CC2C3C1C1C2C31 | 120.151 | 31.5398 | 0.4091 | 1 | 1 |
93,713 | 2.47865 | 1.24259 | 1.15368 | 1.296 | 84.34 | -0.2526 | 0.0446 | 0.2972 | 1,236.1065 | 0.180706 | -387.076613 | -387.066921 | -387.065977 | -387.111346 | 36.707 | CC1CCC(C)(O1)C#C | C#CC1(C)CCC(C)O1 | false | CCC1(C)CCC(C)C1 | C1CCOC1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
103,853 | 2.91386 | 0.9777 | 0.90773 | 1.1428 | 91.35 | -0.2212 | 0.0853 | 0.3064 | 1,475.0006 | 0.215722 | -368.376407 | -368.366195 | -368.365251 | -368.411683 | 38.614 | CCC1(C)CN1C1CC1 | CCC1(C)CN1C1CC1 | true | CCC1(C)CC1C1CC1 | C1CC1N1CC1 | 125.215 | 38.424 | 1.6331 | 1 | 0 |
108,989 | 2.67922 | 1.44501 | 1.1807 | 1.2939 | 84.02 | -0.2169 | 0.0185 | 0.2354 | 1,152.4318 | 0.182418 | -387.065532 | -387.056745 | -387.055801 | -387.098935 | 34.376 | CCC1=CC2CC1(O)C2 | CCC1=CC2CC1(O)C2 | true | CCC1CC2CC1(C)C2 | C1=CC2CC1C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
18,442 | 2.96934 | 2.21548 | 1.66648 | 4.2578 | 64.45 | -0.2712 | 0.0181 | 0.2893 | 802.1006 | 0.119949 | -362.645002 | -362.63808 | -362.637136 | -362.675983 | 26.578 | OC1CC2C(C#N)C12 | N#CC1C2CC(O)C12 | false | CCC1C2CC(C)C12 | C1CC2CC12 | 109.128 | 26.7068 | 0.13678 | 2 | 1 |
15,249 | 2.09282 | 1.76269 | 1.15054 | 3.4543 | 76.75 | -0.2407 | -0.0159 | 0.2248 | 1,128.781 | 0.175382 | -349.010251 | -349.000972 | -349.000028 | -349.044417 | 33.411 | CCC1C(C)C1C=O | CCC1C(C)C1C=O | true | CCC1C(C)C1CC | C1CC1 | 112.172 | 32.499 | 1.4774 | 1 | 0 |
65,325 | 2.96834 | 1.08409 | 1.02841 | 5.1829 | 80.35 | -0.2668 | 0.0169 | 0.2838 | 1,258.9763 | 0.15894 | -382.047765 | -382.038685 | -382.037741 | -382.081923 | 33.789 | CC1(NC1C#N)C1CC1 | CC1(C2CC2)NC1C#N | false | CCC1CC1(C)C1CC1 | C1CC1C1CN1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
36,294 | 3.53058 | 1.08186 | 1.03513 | 0.9517 | 85.55 | -0.2301 | 0.0171 | 0.2472 | 1,236.8359 | 0.159586 | -348.716396 | -348.708216 | -348.707272 | -348.749517 | 32.051 | C#CCC1C2CC=CC12 | C#CCC1C2C=CCC21 | false | CCCC1C2CCCC12 | C1=CC2CC2C1 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
130,015 | 5.3881 | 1.3214 | 1.06333 | 4.9265 | 71.46 | -0.2004 | 0.0161 | 0.2165 | 1,042.0706 | 0.105648 | -429.07621 | -429.069295 | -429.068351 | -429.1071 | 27.362 | NC1=NC2=NNC=C2N1 | Nc1nc2n[nH]cc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2n[nH]cc2[nH]1 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
97,944 | 5.1263 | 0.56719 | 0.54329 | 1.9529 | 88.17 | -0.2429 | 0.0512 | 0.2942 | 2,097.2484 | 0.181407 | -387.046639 | -387.036356 | -387.035412 | -387.085256 | 35.273 | CCC#CCC1COC1 | CCC#CCC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
37,957 | 2.94525 | 1.78743 | 1.40443 | 1.8339 | 83.5 | -0.2234 | -0.001 | 0.2224 | 981.5083 | 0.174214 | -365.94612 | -365.939108 | -365.938163 | -365.977024 | 29.587 | C1N2C3CCCC=C1C23 | C1=C2CN3C(CCC1)C23 | false | C1CCC2C3CC(C1)C23 | C1=C2CN3C(CCC1)C23 | 121.183 | 36.216 | 1.1631 | 1 | 0 |
53,660 | 4.42023 | 0.58882 | 0.5633 | 0.1329 | 95.78 | -0.2376 | 0.065 | 0.3026 | 2,083.6348 | 0.203371 | -351.129857 | -351.1188 | -351.117856 | -351.168286 | 39.328 | CC#CCCC1(C)CC1 | CC#CCCC1(C)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 122.211 | 40.025 | 2.59 | 0 | 0 |
101,964 | 1.80279 | 1.45506 | 1.29735 | 3.9821 | 67.68 | -0.2891 | -0.0796 | 0.2096 | 1,094.7931 | 0.098265 | -432.86213 | -432.85249 | -432.851546 | -432.897368 | 32.407 | CNC(C=O)(C#N)C#N | CNC(C#N)(C#N)C=O | false | CCC(CC)(CC)CC | 123.115 | 29.0807 | -0.80934 | 4 | 1 | |
84,270 | 3.32459 | 1.47484 | 1.12524 | 2.7436 | 67.83 | -0.2545 | -0.0356 | 0.2188 | 1,034.4285 | 0.112173 | -457.725781 | -457.718314 | -457.71737 | -457.757791 | 28.261 | OC1C=C2COC2C1=O | O=C1C(O)C=C2COC12 | false | CC1CC2CCC2C1C | O=C1CC=C2COC12 | 126.111 | 28.8368 | -0.7448 | 3 | 1 |
89,151 | 2.28664 | 1.39889 | 1.16122 | 1.1971 | 85.28 | -0.2398 | 0.078 | 0.3177 | 1,223.8563 | 0.204587 | -388.27335 | -388.26374 | -388.262795 | -388.307202 | 37.39 | CC1CC2(O)C(C)CC12 | CC1CC2(O)C(C)CC12 | true | CC1CC2(C)C(C)CC12 | C1CC2CCC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
124,907 | 3.62819 | 1.3216 | 1.20815 | 5.3369 | 71.19 | -0.2548 | 0.0061 | 0.2609 | 1,051.8646 | 0.124752 | -434.0244 | -434.01658 | -434.015635 | -434.056694 | 29.382 | CC1(O)CN2N=NC=C12 | CC1(O)Cn2nncc21 | false | CC1(C)CC2CCCC21 | c1nnn2c1CC2 | 125.131 | 29.5928 | -0.5008 | 4 | 1 |
93,489 | 3.14399 | 1.40985 | 1.00364 | 1.3121 | 59.36 | -0.2892 | -0.037 | 0.2522 | 1,081.5246 | 0.102242 | -511.038344 | -511.030813 | -511.029869 | -511.070633 | 27.982 | OC1COC(=O)NC1=O | O=C1NC(=O)C(O)CO1 | false | CC1CCC(C)C(C)C1 | O=C1CCOC(=O)N1 | 131.087 | 25.4975 | -1.3863 | 4 | 2 |
30,456 | 3.33808 | 1.28985 | 0.9413 | 3.7777 | 74 | -0.1765 | 0.0437 | 0.2202 | 1,217.3902 | 0.134179 | -455.154067 | -455.144182 | -455.143238 | -455.190394 | 33.691 | CN=C1OC=C(O)N1C | CN=c1occ(O)n1C | false | CCC1CCC(C)C1C | N=c1[nH]cco1 | 128.131 | 30.8308 | -0.1458 | 4 | 1 |
119,209 | 2.00228 | 1.21837 | 0.86216 | 2.9278 | 81.85 | -0.229 | 0.016 | 0.245 | 1,421.4682 | 0.17023 | -399.306609 | -399.296416 | -399.295471 | -399.342183 | 36.187 | CNCC1(NC1C)C#N | CNCC1(C#N)NC1C | false | CCCC1(CC)CC1C | C1CN1 | 125.175 | 34.8684 | -0.54012 | 3 | 2 |
10,844 | 4.6293 | 1.47849 | 1.1743 | 3.827 | 60.92 | -0.2623 | 0.0085 | 0.2707 | 974.7775 | 0.13133 | -420.91601 | -420.908518 | -420.907574 | -420.947987 | 27.732 | OC1CCC(=O)OC1 | O=C1CCC(O)CO1 | false | CC1CCC(C)CC1 | O=C1CCCCO1 | 116.116 | 26.1998 | -0.3157 | 3 | 1 |
4,629 | 6.85818 | 1.4173 | 1.17457 | 4.077 | 58.06 | -0.2543 | -0.0636 | 0.1906 | 902.3962 | 0.061136 | -413.478297 | -413.472095 | -413.47115 | -413.508898 | 22.33 | N=C1OC=C(O1)C#N | N#Cc1coc(=N)o1 | false | CCC1CCC(C)C1 | N=c1occo1 | 110.072 | 21.5437 | 0.22375 | 4 | 1 |
57,657 | 3.23168 | 1.04166 | 0.97548 | 2.6345 | 79.14 | -0.2487 | 0.0258 | 0.2744 | 1,302.409 | 0.18166 | -420.406308 | -420.396376 | -420.395432 | -420.441069 | 36.959 | CC(C)(NC=O)C1CN1 | CC(C)(NC=O)C1CN1 | true | CCCC(C)(C)C1CC1 | C1CN1 | 128.175 | 35.0694 | -0.5172 | 2 | 2 |
10,457 | 2.92102 | 1.53672 | 1.15604 | 2.5193 | 71.49 | -0.241 | -0.0222 | 0.2188 | 1,040.9106 | 0.127552 | -346.56537 | -346.556871 | -346.555927 | -346.598998 | 30.651 | O=CCC1(CC1)C#C | C#CC1(CC=O)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 108.14 | 31.181 | 0.9888 | 1 | 0 |
107,157 | 4.14642 | 0.99664 | 0.93245 | 2.2544 | 80.17 | -0.2387 | 0.0739 | 0.3126 | 1,313.1221 | 0.171286 | -403.084144 | -403.075575 | -403.074631 | -403.117407 | 33.254 | OCC12CC1C1(CN1)C2 | OCC12CC1C1(CN1)C2 | true | CCC12CC1C1(CC1)C2 | C1C2CC3(CN3)C12 | 125.171 | 32.9765 | -0.2693 | 2 | 2 |
58,750 | 2.4726 | 1.41117 | 1.31538 | 2.3101 | 79.64 | -0.1996 | 0.0137 | 0.2133 | 1,113.7568 | 0.170281 | -403.101631 | -403.092704 | -403.09176 | -403.135415 | 33.563 | CN(C)C12CC(C1)C2=O | CN(C)C12CC(C1)C2=O | true | CC(C)C12CC(C1)C2C | O=C1C2CC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
45,921 | 2.98858 | 1.50809 | 1.02852 | 4.0753 | 63.17 | -0.2814 | -0.0784 | 0.2029 | 1,057.8721 | 0.090489 | -489.942817 | -489.935369 | -489.934425 | -489.975412 | 27.022 | N=C1COC(=O)C(=O)N1 | N=C1COC(=O)C(=O)N1 | true | CC1CCC(C)C(C)C1 | N=C1COC(=O)C(=O)N1 | 128.087 | 26.8284 | -1.36333 | 4 | 2 |
92,509 | 2.60377 | 1.43322 | 1.02216 | 0.1513 | 94.21 | -0.2106 | 0.0301 | 0.2407 | 1,263.113 | 0.206324 | -351.154872 | -351.145873 | -351.144929 | -351.188157 | 35.281 | CC1CC2CCC2=C1C | CC1=C2CCC2CC1C | false | CC1CC2CCC2C1C | C1=C2CCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
77,572 | 2.24306 | 1.44441 | 1.28414 | 2.3965 | 78.18 | -0.2419 | 0.0699 | 0.3118 | 1,136.613 | 0.179459 | -424.197053 | -424.18724 | -424.186296 | -424.230613 | 38.147 | CC1C2(O)CC2C1(C)O | CC1C(C)(O)C2CC12O | false | CC1C(C)(C)C2CC12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
74,422 | 2.9152 | 1.41401 | 1.09294 | 3.6788 | 79.28 | -0.2297 | -0.0508 | 0.1789 | 1,150.7045 | 0.147035 | -401.961616 | -401.952992 | -401.952047 | -401.994685 | 32.441 | CC1=CC2(C)NC2C1=O | CC1=CC2(C)NC2C1=O | true | CC1CC2(C)CC2C1C | O=C1C=CC2NC12 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
35,226 | 3.61461 | 1.17757 | 1.0114 | 4.2596 | 76.45 | -0.2618 | -0.0174 | 0.2444 | 1,166.092 | 0.124634 | -400.754148 | -400.746328 | -400.745384 | -400.78721 | 29.054 | N#CC1OC11CCC=C1 | N#CC1OC12C=CCC2 | false | CCC1CC12CCCC2 | C1=CC2(CC1)CO2 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
58,908 | 3.14617 | 1.38222 | 1.24187 | 1.5348 | 80.9 | -0.2262 | 0.0771 | 0.3034 | 1,119.4416 | 0.181751 | -387.032817 | -387.024363 | -387.023418 | -387.065635 | 33.512 | CC(C)C12CC3C(O1)C23 | CC(C)C12CC3C(O1)C32 | false | CC(C)C12CC3C(C1)C32 | C1C2OC3C1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
51,397 | 5.3633 | 0.89998 | 0.86548 | 1.5348 | 72.32 | -0.2512 | -0.0077 | 0.2435 | 1,316.7261 | 0.124008 | -437.837884 | -437.829987 | -437.829043 | -437.871352 | 28.898 | N=COC1C2CC1C2=O | N=COC1C2CC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1C2 | 125.127 | 30.2607 | 0.19747 | 3 | 1 |
14,615 | 14.72932 | 0.5883 | 0.5754 | 1.8046 | 67.48 | -0.2588 | -0.0373 | 0.2215 | 1,779.1673 | 0.128944 | -379.928944 | -379.91982 | -379.918876 | -379.964292 | 30.062 | O=CCNCCC#N | N#CCCNCC=O | false | CCCCCCCC | 112.132 | 29.1637 | -0.31142 | 3 | 1 | |
40,789 | 3.39084 | 1.36983 | 1.17656 | 1.3343 | 77.47 | -0.2302 | 0.088 | 0.3181 | 1,104.3785 | 0.172998 | -403.106984 | -403.099272 | -403.098327 | -403.139397 | 30.345 | C1OC1C1CCC2CN12 | C1OC1C1CCC2CN21 | false | C1CC1C1CCC2CC21 | C1OC1C1CCC2CN21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
72,111 | 2.67687 | 1.87402 | 1.47602 | 2.9911 | 75.07 | -0.2339 | -0.0173 | 0.2166 | 945.4271 | 0.149081 | -401.905819 | -401.898563 | -401.897619 | -401.937259 | 28.984 | CC12CN3CC1C3C2=O | CC12CN3CC1C3C2=O | true | CC1C2C3CC2C1(C)C3 | O=C1C2CN3CC2C13 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
104,364 | 2.30531 | 1.42615 | 1.16995 | 1.667 | 78.32 | -0.238 | -0.0215 | 0.2164 | 1,185.703 | 0.180889 | -424.262951 | -424.253311 | -424.252367 | -424.297492 | 35.755 | CCC1(C)OCCC1=O | CCC1(C)OCCC1=O | true | CCC1(C)CCCC1C | O=C1CCOC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
45,249 | 3.1753 | 1.73322 | 1.39882 | 3.9298 | 68.52 | -0.2589 | 0.0281 | 0.2869 | 927.0229 | 0.126237 | -437.873342 | -437.866692 | -437.865748 | -437.904443 | 26.464 | N=C1OC2CC3OC3C12 | N=C1OC2CC3OC3C12 | true | CC1CC2CC3CC3C12 | N=C1OC2CC3OC3C12 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
48,295 | 2.6131 | 0.92302 | 0.713 | 1.2606 | 76.25 | -0.2546 | -0.0503 | 0.2043 | 1,508.3861 | 0.106752 | -420.533951 | -420.523904 | -420.52296 | -420.570596 | 34.273 | O=CC(OCC#C)C#C | C#CCOC(C#C)C=O | false | CCCCC(CC)CC | 122.123 | 33.47 | -0.1631 | 2 | 0 | |
102,379 | 1.75543 | 1.50156 | 1.07666 | 1.3613 | 87.46 | -0.2502 | 0.0448 | 0.295 | 1,304.9181 | 0.201448 | -388.250605 | -388.239193 | -388.238249 | -388.28652 | 41.708 | CCC(CC)(OC)C#C | C#CC(CC)(CC)OC | false | CCC(CC)(CC)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
25,108 | 3.18897 | 1.48397 | 1.11423 | 3.4257 | 70.67 | -0.2582 | -0.0989 | 0.1593 | 1,021.9752 | 0.089876 | -452.758169 | -452.750989 | -452.750045 | -452.790367 | 26.522 | N=C1OC=CC(=O)C=N1 | N=c1ncc(=O)cco1 | false | CC1CCCC(C)CC1 | N=c1ncc(=O)cco1 | 124.099 | 28.6277 | -0.48573 | 4 | 1 |
75,724 | 2.18742 | 1.78059 | 1.28306 | 4.74 | 73 | -0.2347 | 0.0131 | 0.2478 | 1,052.0823 | 0.146682 | -439.08099 | -439.072218 | -439.071274 | -439.114362 | 31.938 | CN1C(=O)C2OCC12C | CN1C(=O)C2OCC21C | false | CC1C(C)C2(C)CCC12 | O=C1NC2COC12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
25,878 | 4.36754 | 1.01421 | 0.82814 | 3.2996 | 74.8 | -0.2012 | -0.0333 | 0.1679 | 1,332.2488 | 0.123726 | -437.936961 | -437.928171 | -437.927226 | -437.970865 | 31.846 | CC(=O)C1=COC(N)=C1 | CC(=O)c1coc(N)c1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 125.127 | 33.1249 | 1.0644 | 3 | 1 |
82,340 | 2.27938 | 1.67537 | 1.31715 | 3.2157 | 78.1 | -0.2444 | 0.0271 | 0.2716 | 1,048.7683 | 0.161184 | -382.071864 | -382.063722 | -382.062777 | -382.104403 | 31.353 | CC1C2CN2CC1C#N | CC1C(C#N)CN2CC12 | false | CCC1CC2CC2C1C | C1CC2CN2C1 | 122.171 | 33.628 | 0.46008 | 2 | 0 |
96,910 | 2.93628 | 1.2089 | 0.95514 | 0.9757 | 79.94 | -0.2393 | 0.0247 | 0.264 | 1,285.5709 | 0.158595 | -419.177793 | -419.168449 | -419.167504 | -419.212131 | 34.193 | CN=C1OC2(CC2)C1N | CN=C1OC2(CC2)C1N | true | CCC1CC2(CC2)C1C | N=C1CC2(CC2)O1 | 126.159 | 34.3844 | -0.0952 | 3 | 1 |
83,747 | 2.56338 | 1.72104 | 1.39317 | 2.7284 | 73.97 | -0.2516 | 0.068 | 0.3196 | 999.9556 | 0.160353 | -422.9988 | -422.991096 | -422.990152 | -423.030874 | 30.94 | OC1C2CCC3(CO3)C12 | OC1C2CCC3(CO3)C12 | true | CC1C2CCC3(CC3)C12 | C1CC2(CO2)C2CC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
71,869 | 3.11737 | 1.59056 | 1.29414 | 3.1039 | 68.17 | -0.2359 | 0.0203 | 0.2562 | 970.2776 | 0.126112 | -437.890014 | -437.883059 | -437.882115 | -437.921082 | 28.332 | OC12CC3NC(=O)C1C23 | O=C1NC2CC3(O)C1C23 | false | CC1CC2CC3(C)C1C23 | O=C1NC2CC3C1C23 | 125.127 | 28.4775 | -1.1344 | 2 | 2 |
6,308 | 3.81476 | 1.24238 | 1.08165 | 3.1246 | 63.09 | -0.2918 | -0.0074 | 0.2844 | 1,105.7804 | 0.116188 | -399.852355 | -399.84333 | -399.842386 | -399.887464 | 30.221 | CC(OC(C)=O)C#N | CC(=O)OC(C)C#N | false | CCC(C)CC(C)C | 113.116 | 26.841 | 0.46158 | 3 | 0 | |
90,924 | 3.20046 | 1.47597 | 1.37941 | 2.4252 | 75.69 | -0.2341 | 0.0566 | 0.2906 | 1,009.6672 | 0.16002 | -422.915837 | -422.908384 | -422.90744 | -422.947307 | 30.631 | OC1CC2C3CCC12O3 | OC1CC2C3CCC12O3 | true | CC1CC2C3CCC12C3 | C1CC23CCC2C1O3 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
55,283 | 2.57107 | 1.31651 | 1.22377 | 5.4266 | 74.82 | -0.2554 | 0.0171 | 0.2725 | 1,142.0865 | 0.171009 | -440.308183 | -440.299219 | -440.298275 | -440.341425 | 34.487 | CC1(C)[NH2+]CC1C([O-])=O | CC1(C)[NH2+]CC1C(=O)[O-] | false | CC(C)C1CCC1(C)C | C1C[NH2+]C1 | 129.159 | 29.3684 | -2.2919 | 2 | 1 |
11,188 | 4.0957 | 1.58652 | 1.3889 | 4.3166 | 58.3 | -0.2687 | 0.006 | 0.2747 | 873.0252 | 0.098396 | -394.837229 | -394.830394 | -394.82945 | -394.868548 | 24.916 | O=C1NCC(N1)C#N | N#CC1CNC(=O)N1 | false | CCC1CCC(C)C1 | O=C1NCCN1 | 111.104 | 25.9354 | -0.80862 | 2 | 2 |
62,192 | 4.75997 | 0.62108 | 0.56778 | 3.6514 | 79.99 | -0.2706 | 0.0215 | 0.2921 | 1,873.0997 | 0.144272 | -401.919077 | -401.90873 | -401.907786 | -401.955888 | 35.827 | CC(OCCC#N)C#C | C#CC(C)OCCC#N | false | CCCCCC(C)CC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
47,430 | 3.18016 | 1.31462 | 1.02892 | 3.5826 | 80.11 | -0.2214 | 0.0315 | 0.2529 | 1,206.8801 | 0.172982 | -403.180746 | -403.172369 | -403.171425 | -403.214474 | 31.626 | O=C1CCCN1C1CC1 | O=C1CCCN1C1CC1 | true | CC1CCCC1C1CC1 | O=C1CCCN1C1CC1 | 125.171 | 33.969 | 0.7712 | 1 | 0 |
34,374 | 2.66048 | 1.70801 | 1.32207 | 4.1193 | 73.35 | -0.2483 | -0.006 | 0.2422 | 977.5912 | 0.126809 | -396.928427 | -396.92113 | -396.920186 | -396.960391 | 27.605 | N#CC12CCN1C=NC2 | N#CC12CCN1C=NC2 | true | CCC12CCCC1CC2 | C1=NCC2CCN12 | 121.143 | 33.026 | -0.00362 | 3 | 0 |
110,071 | 1.77309 | 1.54576 | 1.10239 | 1.7471 | 85.73 | -0.2273 | -0.0325 | 0.1948 | 1,260.5788 | 0.190866 | -404.340009 | -404.329498 | -404.328553 | -404.375019 | 38.567 | CCN1C(C=O)C1(C)C | CCN1C(C=O)C1(C)C | true | CCC1C(CC)C1(C)C | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
111,435 | 2.76101 | 1.55876 | 1.22188 | 1.153 | 81.07 | -0.2397 | 0.0721 | 0.3118 | 1,101.9141 | 0.183938 | -387.055727 | -387.047689 | -387.046744 | -387.088187 | 32.053 | COC1C2CC2C2CC12 | COC1C2CC2C2CC21 | false | CCC1C2CC2C2CC12 | C1C2CC2C2CC12 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
129,106 | 3.22839 | 1.29872 | 0.93152 | 1.6088 | 74.83 | -0.2388 | -0.0734 | 0.1654 | 1,140.3218 | 0.090344 | -448.955168 | -448.94756 | -448.946616 | -448.987825 | 27.555 | N=C1CC2=C(N1)ON=N2 | N=C1Cc2nnoc2N1 | false | CC1CC2CCCC2C1 | N=C1Cc2nnoc2N1 | 124.103 | 29.3514 | 0.01487 | 4 | 2 |
62,621 | 2.24678 | 1.8955 | 1.61932 | 2.2518 | 77.62 | -0.2313 | 0.0644 | 0.2957 | 973.4297 | 0.169782 | -403.088518 | -403.080039 | -403.079095 | -403.120664 | 34.104 | CC1(C)N2C3CC1(O)C23 | CC1(C)N2C3CC1(O)C32 | false | CC1(C)C2C3CC1(C)C32 | C1C2CN3C1C23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
116,892 | 3.9437 | 0.50865 | 0.46473 | 0.208 | 100.4 | -0.2379 | 0.062 | 0.2999 | 2,508.1059 | 0.226417 | -352.350214 | -352.338199 | -352.337255 | -352.389748 | 42.1 | CCCC#CC(C)CC | CCCC#CC(C)CC | true | CCCCCC(C)CC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
109,564 | 2.27701 | 1.33801 | 0.91799 | 3.6022 | 84.5 | -0.2366 | 0.0396 | 0.2762 | 1,356.5617 | 0.193026 | -404.387076 | -404.376653 | -404.375709 | -404.422622 | 37.199 | CCC1C(C)N(C)C1=O | CCC1C(=O)N(C)C1C | false | CCC1C(C)C(C)C1C | O=C1CCN1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
97,003 | 3.48534 | 1.21706 | 1.06538 | 2.7212 | 81.56 | -0.2397 | 0.0339 | 0.2736 | 1,213.1025 | 0.172063 | -403.161275 | -403.152821 | -403.151877 | -403.195266 | 31.479 | CN=C1CC2CCC2O1 | CN=C1CC2CCC2O1 | true | CCC1CC2CCC2C1 | N=C1CC2CCC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
4,676 | 5.95977 | 1.32688 | 1.09265 | 2.0025 | 81.59 | -0.1934 | 0.0027 | 0.196 | 1,053.0685 | 0.11893 | -325.544761 | -325.537005 | -325.536061 | -325.576717 | 28.927 | CC1=CC=C(N1)C#C | C#Cc1ccc(C)[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 105.14 | 33.4647 | 1.30442 | 0 | 1 |
66,039 | 2.40605 | 1.34927 | 1.12757 | 4.9053 | 75.82 | -0.251 | 0.0017 | 0.2527 | 1,128.1093 | 0.123845 | -396.867524 | -396.858566 | -396.857622 | -396.901088 | 33.157 | NC1(CNC1C#N)C#C | C#CC1(N)CNC1C#N | false | CCC1CCC1(C)CC | C1CNC1 | 121.143 | 33.1551 | -1.18752 | 3 | 2 |
28,097 | 4.74699 | 0.86048 | 0.77267 | 1.474 | 69.08 | -0.2101 | -0.047 | 0.1631 | 1,396.0479 | 0.112361 | -453.98215 | -453.973861 | -453.972917 | -454.016426 | 29.541 | OC1=CN(CC=O)C=N1 | O=CCn1cnc(O)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.115 | 29.9558 | -0.2124 | 4 | 1 |
9,946 | 3.38729 | 1.44728 | 1.38438 | 4.2644 | 62.93 | -0.2428 | -0.0187 | 0.224 | 955.6644 | 0.127667 | -420.861148 | -420.852432 | -420.851488 | -420.894248 | 31.384 | CC1(C=O)C(O)C1O | CC1(C=O)C(O)C1O | true | CCC1(C)C(C)C1C | C1CC1 | 116.116 | 26.1846 | -1.073 | 3 | 2 |
13,179 | 3.72283 | 1.50718 | 1.14156 | 4.5035 | 61.45 | -0.2649 | 0.0042 | 0.2691 | 1,003.8485 | 0.118294 | -399.779134 | -399.771067 | -399.770122 | -399.81237 | 28.031 | OC(C#N)C1CCO1 | N#CC(O)C1CCO1 | false | CCC(C)C1CCC1 | C1COC1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
15,046 | 2.80254 | 1.48934 | 1.04551 | 3.9758 | 75.69 | -0.2974 | 0.0362 | 0.3336 | 1,159.7785 | 0.165135 | -327.937337 | -327.928496 | -327.927552 | -327.971063 | 31.971 | CCC(C#N)C1CC1 | CCC(C#N)C1CC1 | true | CCC(CC)C1CC1 | C1CC1 | 109.172 | 32.118 | 1.94618 | 1 | 0 |
22,592 | 2.82176 | 1.2448 | 1.04736 | 1.2933 | 76.99 | -0.2348 | 0.0291 | 0.2639 | 1,190.1114 | 0.145971 | -438.985176 | -438.976251 | -438.975307 | -439.018367 | 33.982 | CC12CC(C1O)C2=NO | CC12CC(C1=NO)C2O | false | CCC1C2CC1(C)C2C | N=C1C2CC1C2 | 127.143 | 31.4423 | 0.2173 | 3 | 2 |
130,614 | 3.11608 | 1.48495 | 1.00569 | 2.3598 | 73.43 | -0.2544 | -0.0773 | 0.1771 | 1,063.1273 | 0.076646 | -435.441003 | -435.433685 | -435.432741 | -435.473021 | 27.128 | O=C1C=NOC=C1C#C | C#Cc1concc1=O | false | CCC1CCCCC1C | O=c1cconc1 | 121.095 | 30.708 | 0.0161 | 3 | 0 |
10,063 | 2.55776 | 1.14175 | 0.8257 | 1.5226 | 80.21 | -0.2428 | 0.0609 | 0.3037 | 1,426.3687 | 0.174214 | -348.984377 | -348.973711 | -348.972766 | -349.021832 | 36.146 | CCC(CO)C#CC | CC#CC(CC)CO | false | CCCC(CC)CC | 112.172 | 34.3168 | 1.0282 | 1 | 1 | |
88,284 | 3.71398 | 0.9474 | 0.89574 | 3.7087 | 82.54 | -0.2378 | -0.019 | 0.2188 | 1,402.6742 | 0.17043 | -403.13107 | -403.121856 | -403.120912 | -403.165969 | 33.985 | CC1NC1C(=O)C1CC1 | CC1NC1C(=O)C1CC1 | true | CC1CC1C(C)C1CC1 | O=C(C1CC1)C1CN1 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
52,849 | 2.39071 | 1.13323 | 0.96595 | 1.5751 | 86.75 | -0.2414 | 0.0527 | 0.2942 | 1,378.5985 | 0.181288 | -387.081523 | -387.071335 | -387.070391 | -387.118487 | 36.066 | CC#CC1(C)CCCO1 | CC#CC1(C)CCCO1 | true | CCCC1(C)CCCC1 | C1CCOC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
40,010 | 3.26719 | 1.57069 | 1.48067 | 1.7346 | 78.34 | -0.2344 | 0.0129 | 0.2474 | 967.5912 | 0.161983 | -385.877455 | -385.870702 | -385.869757 | -385.908304 | 28.594 | C1OC11CC2CC1C=C2 | C1=CC2CC1CC21CO1 | false | C1CC2CC1CC21CC1 | C1=CC2CC1CC21CO1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
127,718 | 3.50719 | 1.32241 | 0.96728 | 7.5876 | 72.65 | -0.242 | -0.0138 | 0.2282 | 1,135.0554 | 0.102195 | -429.062454 | -429.054121 | -429.053177 | -429.095511 | 29.65 | CN1N=NC(C#N)=C1N | Cn1nnc(C#N)c1N | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 123.119 | 30.1304 | -0.73102 | 5 | 1 |
118,078 | 3.57805 | 0.71861 | 0.62491 | 2.157 | 79.3 | -0.2547 | 0.0621 | 0.3167 | 1,817.2418 | 0.203088 | -462.546313 | -462.535033 | -462.534089 | -462.583142 | 40.302 | COCC(C)C(O)CO | COCC(C)C(O)CO | true | CCCC(C)C(C)CC | 134.175 | 34.1326 | -0.3779 | 3 | 2 | |
98,418 | 2.57372 | 1.22989 | 1.00594 | 2.8438 | 82.09 | -0.2202 | 0.0206 | 0.2408 | 1,297.6672 | 0.180849 | -420.412978 | -420.402541 | -420.401597 | -420.44855 | 37.722 | CNC(=O)C1(C)CN1C | CNC(=O)C1(C)CN1C | true | CCC(C)C1(C)CC1C | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
95,948 | 2.11198 | 1.57358 | 1.30147 | 2.9362 | 70.89 | -0.2479 | -0.0269 | 0.2211 | 1,075.321 | 0.158536 | -460.182773 | -460.173903 | -460.172958 | -460.216568 | 33.719 | OC1CCCC1(O)C=O | O=CC1(O)CCCC1O | false | CCC1(C)CCCC1C | C1CCCC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
77,384 | 2.52285 | 1.6796 | 1.37339 | 1.5125 | 67.58 | -0.2431 | 0.0684 | 0.3115 | 980.4759 | 0.134624 | -458.901698 | -458.893582 | -458.892638 | -458.933558 | 32.524 | OC1C2(O)C3CC1(O)C23 | OC1C2(O)CC3C2C31O | false | CC1C2(C)CC3C2C31C | C1C2CC3C1C23 | 128.127 | 27.5034 | -1.5272 | 3 | 3 |
105,541 | 2.57883 | 1.3191 | 1.07203 | 2.8735 | 78 | -0.2638 | 0.0678 | 0.3316 | 1,204.0318 | 0.181819 | -424.183902 | -424.174635 | -424.173691 | -424.217962 | 34.691 | OCC1(CCC1)C1CO1 | OCC1(C2CO2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CO2)C1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
70,122 | 2.44504 | 1.72831 | 1.28287 | 1.8188 | 72.99 | -0.2386 | -0.0303 | 0.2083 | 1,008.4032 | 0.134933 | -421.823235 | -421.815258 | -421.814313 | -421.855829 | 30.78 | OC12CC1C=CC2C=O | O=CC1C=CC2CC12O | false | CCC1CCC2CC12C | C1=CC2CC2C1 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
33,455 | 2.47827 | 1.33578 | 1.07844 | 2.2677 | 81.12 | -0.2406 | 0.0463 | 0.2869 | 1,190.3519 | 0.1582 | -385.816971 | -385.808134 | -385.80719 | -385.850892 | 33.187 | C#CC1(CC1)C1COC1 | C#CC1(C2COC2)CC1 | false | CCC1(C2CCC2)CC1 | C1CC1C1COC1 | 122.167 | 34.809 | 1.0462 | 1 | 0 |
110,198 | 2.39651 | 1.29377 | 0.98076 | 2.1008 | 67.63 | -0.2662 | -0.0465 | 0.2197 | 1,193.7816 | 0.122485 | -475.035114 | -475.02625 | -475.025306 | -475.069422 | 31.209 | OCC1N(CC1=O)C=O | O=CN1CC(=O)C1CO | false | CCC1CC(C)C1CC | O=C1CNC1 | 129.115 | 28.6508 | -1.6116 | 3 | 1 |
97,073 | 4.06782 | 1.00828 | 0.84738 | 2.9604 | 83.4 | -0.2285 | 0.0261 | 0.2546 | 1,416.8893 | 0.183313 | -420.413184 | -420.403782 | -420.402837 | -420.44764 | 34.635 | CN=C1CNC(C)CO1 | CN=C1CNC(C)CO1 | true | CCC1CCC(C)CC1 | N=C1CNCCO1 | 128.175 | 36.7757 | 0.023 | 3 | 1 |
121,578 | 5.22052 | 0.5608 | 0.51289 | 4.2815 | 85.19 | -0.2539 | -0.0449 | 0.209 | 2,167.7105 | 0.154697 | -423.008323 | -422.997109 | -422.996165 | -423.047788 | 36.708 | CCOCC(=O)C#CC | CC#CC(=O)COCC | false | CCCCC(C)CCC | 126.155 | 34.95 | 0.6153 | 2 | 0 | |
69,449 | 2.94149 | 1.28817 | 1.22349 | 1.6817 | 73.55 | -0.2543 | 0.0354 | 0.2897 | 1,090.5762 | 0.134935 | -421.771406 | -421.7632 | -421.762256 | -421.803943 | 32.02 | OC12CC1C(OC2)C#C | C#CC1OCC2(O)CC12 | false | CCC1CCC2(C)CC12 | C1OCC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
54,104 | 2.94178 | 1.55414 | 1.20724 | 2.3382 | 68.7 | -0.2422 | 0.0155 | 0.2577 | 1,027.4206 | 0.136625 | -455.096782 | -455.088773 | -455.087829 | -455.129248 | 31.652 | NC(=O)C1(N)C2CC1O2 | NC(=O)C1(N)C2CC1O2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1O2 | 128.131 | 29.3908 | -1.6597 | 3 | 2 |
117,933 | 3.02463 | 0.89653 | 0.78865 | 2.4607 | 80.48 | -0.2287 | 0.0391 | 0.2678 | 1,558.382 | 0.192174 | -441.513033 | -441.501764 | -441.50082 | -441.550534 | 39.052 | CCC(=O)N(C)CCO | CCC(=O)N(C)CCO | true | CCCC(C)C(C)CC | 131.175 | 35.0138 | -0.1529 | 2 | 1 | |
84,121 | 2.3274 | 1.65792 | 1.12432 | 1.6776 | 84.06 | -0.2352 | 0.0187 | 0.2539 | 1,163.2993 | 0.183268 | -387.092523 | -387.083928 | -387.082984 | -387.125543 | 33.058 | CC1C=C(C)C2OCC12 | CC1=CC(C)C2COC12 | false | CC1CC(C)C2CCC12 | C1=CC2OCC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
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