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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
99,748 | 1.89137 | 1.48369 | 1.05281 | 4.6904 | 78.49 | -0.2435 | 0.0196 | 0.2631 | 1,265.3862 | 0.193039 | -441.511727 | -441.501404 | -441.50046 | -441.546738 | 37.917 | CCC([NH+](C)C)C([O-])=O | CCC(C(=O)[O-])[NH+](C)C | false | CCC(C(C)C)C(C)C | 131.175 | 31.8967 | -2.3406 | 2 | 1 | |
34,975 | 4.07641 | 1.35113 | 1.29311 | 4.1842 | 79.26 | -0.2932 | 0.0278 | 0.321 | 1,017.3981 | 0.151392 | -364.798449 | -364.791877 | -364.790932 | -364.829361 | 27.167 | N#CC1C2CC3CC2C13 | N#CC1C2CC3CC2C31 | false | CCC1C2CC3CC2C31 | C1C2CC3C1CC23 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
81,807 | 2.15567 | 1.81248 | 1.30359 | 0.8357 | 80.05 | -0.2003 | 0.0714 | 0.2717 | 1,070.0201 | 0.169373 | -403.070823 | -403.06208 | -403.061136 | -403.103559 | 34.571 | CN1C2CC2(O)C11CC1 | CN1C2CC2(O)C12CC2 | false | CC1C2CC2(C)C12CC2 | C1C2NC3(CC3)C12 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
47,324 | 3.46131 | 1.41656 | 1.11034 | 2.028 | 55.05 | -0.2925 | -0.028 | 0.2645 | 1,011.4997 | 0.089222 | -530.885212 | -530.877676 | -530.876731 | -530.918427 | 26.283 | O=C1COC(=O)OCO1 | O=C1COC(=O)OCO1 | true | CC1CCCC(C)CC1 | O=C1COC(=O)OCO1 | 132.071 | 23.392 | -0.3461 | 5 | 0 |
107,733 | 3.88633 | 1.16519 | 1.08127 | 2.0578 | 75.53 | -0.2316 | 0.069 | 0.3005 | 1,165.3073 | 0.158317 | -422.965857 | -422.957294 | -422.95635 | -422.998839 | 33.101 | OCC12CC3(O)CC1C23 | OCC12CC3(O)CC1C32 | false | CCC12CC3(C)CC1C32 | C1C2CC3C1C23 | 126.155 | 30.6826 | -0.2504 | 2 | 2 |
86,247 | 2.4721 | 1.31719 | 1.05428 | 3.312 | 76.35 | -0.2373 | 0.0279 | 0.2652 | 1,206.2642 | 0.171357 | -440.324896 | -440.315769 | -440.314824 | -440.359066 | 33.927 | CC1CC(O)CN1C=O | CC1CC(O)CN1C=O | true | CCC1CC(C)CC1C | C1CCNC1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
60,032 | 2.02305 | 1.19075 | 0.784 | 2.4519 | 77.91 | -0.2297 | -0.0525 | 0.1772 | 1,443.1623 | 0.156455 | -419.20827 | -419.197944 | -419.197 | -419.244652 | 35.66 | CN(C)CC(C=O)C#N | CN(C)CC(C#N)C=O | false | CCC(CC)CC(C)C | 126.159 | 33.721 | -0.11332 | 3 | 0 | |
72,868 | 3.03025 | 1.12531 | 0.9681 | 3.1438 | 83.66 | -0.2426 | -0.0196 | 0.223 | 1,294.6524 | 0.18165 | -387.081135 | -387.072216 | -387.071272 | -387.115325 | 33.721 | CC12CCC1C(C2)C=O | CC12CCC1C(C=O)C2 | false | CCC1CC2(C)CCC12 | C1CC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
121,058 | 3.90252 | 0.80184 | 0.69176 | 3.6183 | 79.99 | -0.2345 | -0.0117 | 0.2228 | 1,641.2843 | 0.181678 | -424.253549 | -424.244071 | -424.243127 | -424.28871 | 34.362 | COCC1CCC(=O)C1 | COCC1CCC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCCC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
41,168 | 3.01107 | 1.77991 | 1.59124 | 1.8495 | 76.46 | -0.2309 | -0.0044 | 0.2265 | 910.9475 | 0.149744 | -401.80784 | -401.801224 | -401.80028 | -401.838337 | 28.242 | C1OC2C3NC12CC=C3 | C1=CC2NC3(C1)COC23 | false | C1CC2CC3(C1)CCC23 | C1=CC2NC3(C1)COC23 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
133,759 | 1.86343 | 1.39315 | 0.99013 | 1.976 | 68.19 | -0.328 | 0.0848 | 0.4128 | 1,285.871 | 0.165975 | -534.6781 | -534.667936 | -534.666991 | -534.714087 | 36.561 | CCC(CC)C(F)(F)F | CCC(CC)C(F)(F)F | true | CCC(CC)C(C)(C)C | 140.148 | 30.127 | 2.9849 | 0 | 0 | |
13,534 | 2.97163 | 1.49585 | 1.13976 | 1.2375 | 73.66 | -0.259 | 0.0481 | 0.3072 | 1,094.039 | 0.150813 | -347.756832 | -347.747691 | -347.746747 | -347.790797 | 33.095 | CC(C#C)C1OC1C | C#CC(C)C1OC1C | false | CCC(C)C1CC1C | C1CO1 | 110.156 | 32.332 | 1.043 | 1 | 0 |
130,967 | 7.58403 | 0.71845 | 0.65897 | 1.8072 | 66.94 | -0.2306 | -0.0311 | 0.1995 | 1,551.4111 | 0.099676 | -466.150764 | -466.142069 | -466.141125 | -466.186319 | 29.147 | O=CCN=C1NN=NN1 | O=CCN=c1[nH]nn[nH]1 | false | CCCCC1CCCC1 | N=c1[nH]nn[nH]1 | 127.107 | 27.2274 | -1.7676 | 4 | 2 |
88,484 | 2.33079 | 1.45163 | 1.14722 | 3.7941 | 76.42 | -0.2839 | 0.0031 | 0.287 | 1,137.7209 | 0.146477 | -401.925733 | -401.916861 | -401.915917 | -401.959509 | 32.829 | CC1CC1C1(CO1)C#N | CC1CC1C1(C#N)CO1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CO1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
62,223 | 4.06583 | 0.66612 | 0.61289 | 3.6302 | 70.84 | -0.25 | -0.0507 | 0.1993 | 1,732.279 | 0.133434 | -455.137935 | -455.127814 | -455.12687 | -455.174834 | 34.269 | OC(CNCC#N)C=O | N#CCNCC(O)C=O | false | CCCCCC(C)CC | 128.131 | 30.5535 | -1.34062 | 4 | 2 | |
42,046 | 2.71223 | 1.41518 | 1.02705 | 1.9032 | 84.48 | -0.2378 | 0.0734 | 0.3112 | 1,226.5621 | 0.209281 | -388.294945 | -388.28683 | -388.285885 | -388.327667 | 32.415 | C1OC2CCCCCC12 | C1CCC2COC2CC1 | false | C1CCC2CCC2CC1 | C1CCC2COC2CC1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
109,489 | 2.18947 | 1.56419 | 0.98834 | 2.4697 | 72.86 | -0.2138 | -0.0453 | 0.1684 | 1,201.0006 | 0.146378 | -439.116668 | -439.107472 | -439.106528 | -439.151689 | 32.806 | CNC1C(=O)CCC1=O | CNC1C(=O)CCC1=O | true | CCC1C(C)CCC1C | O=C1CCC(=O)C1 | 127.143 | 32.0957 | -0.4936 | 3 | 1 |
129,141 | 3.18524 | 1.49748 | 1.0186 | 4.8599 | 80.7 | -0.2233 | -0.0715 | 0.1518 | 1,066.4778 | 0.08979 | -411.727444 | -411.719874 | -411.71893 | -411.759873 | 28.333 | N=C1N=NNC=C1C#C | C#Cc1c[nH]nnc1=N | false | CCC1CCCCC1C | N=c1cc[nH]nn1 | 120.115 | 30.1724 | -0.73453 | 3 | 2 |
40,541 | 4.66104 | 1.05049 | 0.97223 | 3.1413 | 74.85 | -0.2396 | -0.0117 | 0.2279 | 1,215.3498 | 0.13621 | -421.787318 | -421.779884 | -421.778939 | -421.819776 | 28.511 | C1OC1C1=CC2OC2C1 | C1=C(C2CO2)CC2OC12 | false | C1CC1C1CC2CC2C1 | C1=C(C2CO2)CC2OC12 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
60,549 | 2.84463 | 1.20564 | 0.95641 | 2.6269 | 82.07 | -0.2441 | 0.0743 | 0.3185 | 1,305.5558 | 0.193925 | -404.310775 | -404.301337 | -404.300393 | -404.344987 | 36.46 | CC1(CN1)C(O)C1CC1 | CC1(C(O)C2CC2)CN1 | false | CC(C1CC1)C1(C)CC1 | C1CC1CC1CN1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
103,849 | 4.13106 | 0.95847 | 0.88989 | 2.515 | 72.11 | -0.2605 | 0.0685 | 0.329 | 1,342.4383 | 0.157031 | -460.114174 | -460.10481 | -460.103865 | -460.148624 | 34.235 | CC1(CO)OC1C1CO1 | CC1(CO)OC1C1CO1 | true | CCC1(C)CC1C1CC1 | C1OC1C1CO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
120,591 | 3.79396 | 0.76718 | 0.72342 | 4.6836 | 82.05 | -0.266 | 0.0348 | 0.3007 | 1,629.5733 | 0.169039 | -403.142065 | -403.131865 | -403.130921 | -403.177792 | 36.02 | COCC1CC1(C)C#N | COCC1CC1(C)C#N | true | CCCC1CC1(C)CC | C1CC1 | 125.171 | 33.703 | 1.18258 | 2 | 0 |
73,478 | 2.44523 | 2.1248 | 1.5299 | 1.7354 | 80.05 | -0.2369 | 0.0848 | 0.3216 | 959.8124 | 0.185755 | -387.088921 | -387.081867 | -387.080922 | -387.119758 | 30.173 | CC12CCC3CC1OC23 | CC12CCC3CC1OC32 | false | CC12CCC3CC1CC32 | C1CC2C3CC1C2O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
95,860 | 2.4848 | 1.42574 | 1.14252 | 2.7159 | 71.86 | -0.2773 | 0.014 | 0.2913 | 1,128.7612 | 0.148257 | -439.107203 | -439.098837 | -439.097893 | -439.140148 | 31.442 | CC1OCCC(O1)C#N | CC1OCCC(C#N)O1 | false | CCC1CCCC(C)C1 | C1COCOC1 | 127.143 | 30.517 | 0.66148 | 3 | 0 |
70,534 | 2.75866 | 1.48098 | 1.11968 | 3.1883 | 75.62 | -0.2439 | 0.0253 | 0.2692 | 1,119.4683 | 0.161394 | -419.236916 | -419.228674 | -419.22773 | -419.269608 | 31.891 | CC12CC(=O)NCC1N2 | CC12CC(=O)NCC1N2 | true | CC1CCC2CC2(C)C1 | O=C1CC2NC2CN1 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
58,063 | 1.7427 | 1.62863 | 1.10043 | 3.8344 | 84.8 | -0.2825 | 0.0135 | 0.296 | 1,219.0406 | 0.16739 | -365.999038 | -365.988385 | -365.98744 | -366.034062 | 39.249 | CC(C)C(C)(C#C)C#N | C#CC(C)(C#N)C(C)C | false | CCC(C)(CC)C(C)C | 121.183 | 37.391 | 1.80548 | 1 | 0 | |
70,151 | 2.77774 | 1.69181 | 1.24023 | 1.8379 | 73.28 | -0.2311 | 0.0172 | 0.2483 | 1,028.9403 | 0.148496 | -439.072404 | -439.064563 | -439.063619 | -439.104502 | 30.504 | CC12CC1N=COCO2 | CC12CC1N=COCO2 | true | CC12CCCCCC1C2 | C1=NC2CC2OCO1 | 127.143 | 32.339 | 0.55 | 3 | 0 |
53,164 | 4.75782 | 0.85012 | 0.84168 | 0.154 | 92.55 | -0.232 | 0.0605 | 0.2925 | 1,500.8193 | 0.184088 | -349.927358 | -349.91868 | -349.917736 | -349.962113 | 32.78 | CC#CC1C2CC1CC2 | CC#CC1C2CCC1C2 | false | CCCC1C2CCC1C2 | C1CC2CC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
107,964 | 2.87941 | 1.3614 | 1.30852 | 1.6623 | 68.05 | -0.2421 | 0.0482 | 0.2903 | 1,056.2069 | 0.133157 | -458.848409 | -458.840089 | -458.839145 | -458.881349 | 31.435 | CC12OC3C1OC23CO | CC12OC3C1OC32CO | false | CCC12CC3C1CC32C | O1C2C3OC2C13 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
21,017 | 5.73351 | 1.65052 | 1.29203 | 4.7907 | 70.83 | -0.2239 | -0.0447 | 0.1791 | 899.9101 | 0.109531 | -374.907634 | -374.900655 | -374.899711 | -374.939278 | 25.036 | CN1C=NC(=N)C=N1 | Cn1cnc(=N)cn1 | false | CC1CCC(C)CC1 | N=c1cn[nH]cn1 | 110.12 | 26.8577 | -0.70543 | 4 | 1 |
37,625 | 2.71883 | 2.17204 | 1.99002 | 1.5254 | 79.26 | -0.2318 | 0.0897 | 0.3215 | 845.4631 | 0.176557 | -365.996132 | -365.990222 | -365.989278 | -366.025898 | 26.561 | C1C2C3C4C2CCC1N34 | C1CC2CC3C1C1C3N21 | false | C1CC2C3CC1C1C2C31 | C1CC2CC3C1C1C3N21 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
25,325 | 2.3833 | 1.58908 | 0.9534 | 3.0425 | 67.5 | -0.281 | -0.1036 | 0.1774 | 1,091.4877 | 0.066428 | -451.587395 | -451.580239 | -451.579295 | -451.619683 | 24.807 | O=CC1=C(OC=N1)C#N | N#Cc1ocnc1C=O | false | CCC1CCCC1CC | c1cocn1 | 122.083 | 26.6055 | 0.35878 | 4 | 0 |
114,252 | 4.88859 | 0.85205 | 0.83689 | 2.2456 | 84.08 | -0.2102 | 0.0785 | 0.2887 | 1,502.9 | 0.193471 | -404.306709 | -404.297465 | -404.296521 | -404.341307 | 34.318 | CCN1CC2(CCO2)C1 | CCN1CC2(CCO2)C1 | true | CCC1CC2(CCC2)C1 | C1CC2(CNC2)O1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
8,522 | 4.27682 | 1.87579 | 1.58586 | 0.0935 | 79.06 | -0.2813 | 0.0891 | 0.3705 | 892.4346 | 0.176965 | -311.800079 | -311.792765 | -311.791821 | -311.830888 | 29.828 | CC1(C)C2C3CC2C13 | CC1(C)C2C3CC2C31 | false | CC1(C)C2C3CC2C31 | C1C2C3CC2C13 | 108.184 | 32.358 | 1.9083 | 0 | 0 |
66,617 | 3.01715 | 2.00298 | 1.91829 | 2.1488 | 61.21 | -0.2549 | 0.0625 | 0.3174 | 787.4214 | 0.114669 | -457.717695 | -457.71191 | -457.710966 | -457.747517 | 24.873 | OC12C3C1C1OC2OC31 | OC12C3OC4C(O3)C1C42 | false | CC12C3CC4C(C3)C1C42 | O1C2OC3C1C1C2C31 | 126.111 | 25.4638 | -0.8992 | 3 | 1 |
30,932 | 3.03355 | 1.2153 | 0.89529 | 2.586 | 74.11 | -0.1892 | 0.0229 | 0.2121 | 1,263.8838 | 0.135637 | -455.170651 | -455.161498 | -455.160554 | -455.204711 | 33.315 | CC1=C(CO)OC(=N)N1 | Cc1[nH]c(=N)oc1CO | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 128.131 | 29.5732 | -0.11211 | 3 | 3 |
118,212 | 4.29058 | 0.64238 | 0.58165 | 2.1337 | 72.38 | -0.2377 | 0.033 | 0.2707 | 1,853.4318 | 0.169371 | -477.451396 | -477.440791 | -477.439847 | -477.488038 | 37.971 | NC(=O)CC(O)CCO | NC(=O)CC(O)CCO | true | CCCC(C)CC(C)C | 133.147 | 31.521 | -1.3949 | 3 | 3 | |
53,723 | 3.64599 | 0.69846 | 0.64442 | 3.8279 | 76.65 | -0.2766 | -0.0956 | 0.181 | 1,658.8818 | 0.07438 | -435.453185 | -435.443677 | -435.442733 | -435.489532 | 31.826 | NC(=O)C#CC(=O)C#C | C#CC(=O)C#CC(N)=O | false | CCC(C)CCC(C)C | 121.095 | 30.8104 | -1.3226 | 2 | 1 | |
11,777 | 4.64341 | 1.79981 | 1.63934 | 3.2639 | 65.9 | -0.2372 | -0.0343 | 0.2029 | 803.4407 | 0.119577 | -362.607969 | -362.601537 | -362.600593 | -362.638592 | 25.055 | O=CC12CC(N1)C=C2 | O=CC12C=CC(C1)N2 | false | CCC12CCC(C1)C2 | C1=CC2CC1N2 | 109.128 | 29.4757 | -0.1442 | 2 | 1 |
46,631 | 3.03937 | 1.67114 | 1.10733 | 3.5217 | 76.15 | -0.2002 | 0.0201 | 0.2203 | 1,056.0688 | 0.139591 | -418.068375 | -418.060951 | -418.060007 | -418.100471 | 28.263 | O=C1NCC2=CCCN12 | O=C1NCC2=CCCN12 | true | CC1CCC2CCCC12 | O=C1NCC2=CCCN12 | 124.143 | 32.8047 | 0.2992 | 1 | 1 |
81,656 | 2.74711 | 1.51753 | 1.23861 | 0.9946 | 82.95 | -0.2274 | 0.0196 | 0.247 | 1,093.0233 | 0.185192 | -387.083655 | -387.075786 | -387.074842 | -387.115505 | 32.188 | OC1C2CC1C=CCC2 | OC1C2C=CCCC1C2 | false | CC1C2CCCCC1C2 | C1=CC2CC(CC1)C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
61,307 | 5.44941 | 0.70696 | 0.66225 | 4.4321 | 81.14 | -0.2417 | 0.0184 | 0.2601 | 1,673.0871 | 0.170781 | -399.291182 | -399.281567 | -399.280623 | -399.326289 | 34.579 | CN(CC#N)CC1CN1 | CN(CC#N)CC1CN1 | true | CCCC(C)CC1CC1 | C1CN1 | 125.175 | 34.9007 | -0.58642 | 3 | 1 |
125,332 | 5.13515 | 1.27557 | 1.03482 | 3.8252 | 78.02 | -0.2275 | -0.0234 | 0.2041 | 1,117.271 | 0.127166 | -396.968574 | -396.961487 | -396.960543 | -397.000023 | 27.107 | CC1=CN2N=CN=C2C1 | CC1=Cn2ncnc2C1 | false | CC1CC2CCCC2C1 | C1=Cn2ncnc2C1 | 121.143 | 33.673 | 0.695 | 3 | 0 |
87,268 | 2.19356 | 1.57724 | 1.08922 | 1.8922 | 72.08 | -0.2561 | -0.0359 | 0.2202 | 1,123.3014 | 0.132734 | -458.981807 | -458.97272 | -458.971776 | -459.01567 | 33.454 | CC(=O)C1(CC1O)C=O | CC(=O)C1(C=O)CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
101,102 | 3.31134 | 1.04777 | 0.94272 | 1.3957 | 86.17 | -0.2568 | 0.0711 | 0.3279 | 1,374.5062 | 0.20572 | -388.245912 | -388.236581 | -388.235636 | -388.280205 | 35.948 | CCC(O)C12CC(C1)C2 | CCC(O)C12CC(C1)C2 | true | CCC(C)C12CC(C1)C2 | C1C2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
41,501 | 3.07834 | 1.57834 | 1.10076 | 0.6698 | 92.24 | -0.2013 | -0.0327 | 0.1686 | 1,109.3338 | 0.16182 | -348.763534 | -348.7562 | -348.755256 | -348.795323 | 29.634 | C1CC2=CC=CC=CC12 | C1=CC=C2CCC2C=C1 | false | C1CCC2CCC2CC1 | C1=CC=C2CCC2C=C1 | 118.179 | 39.087 | 2.4488 | 0 | 0 |
58,057 | 2.19551 | 1.38591 | 0.93985 | 4.0764 | 72.15 | -0.2772 | 0.0283 | 0.3055 | 1,253.0986 | 0.145449 | -439.071686 | -439.062025 | -439.061081 | -439.10663 | 34.536 | CC(O)C(C#N)C1CO1 | CC(O)C(C#N)C1CO1 | true | CCC(C(C)C)C1CC1 | C1CO1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
10,688 | 2.86526 | 1.91766 | 1.34656 | 3.7971 | 65.12 | -0.2576 | 0.0039 | 0.2615 | 928.8814 | 0.129713 | -379.904434 | -379.89604 | -379.895096 | -379.937074 | 30.658 | CC(N)C1(CO1)C#N | CC(N)C1(C#N)CO1 | false | CCC1(C(C)C)CC1 | C1CO1 | 112.132 | 27.9454 | -0.37382 | 3 | 1 |
1,547 | 6.26668 | 1.34602 | 1.18019 | 5.659 | 58.7 | -0.2603 | 0.0201 | 0.2804 | 982.5598 | 0.125038 | -341.829025 | -341.82112 | -341.820176 | -341.861375 | 27.429 | CNCC(O)C#N | CNCC(O)C#N | true | CCCC(C)CC | 100.121 | 25.5465 | -0.90972 | 3 | 2 | |
126,467 | 3.23192 | 1.04105 | 0.83124 | 1.3026 | 70.66 | -0.2781 | -0.0244 | 0.2537 | 1,382.6014 | 0.1354 | -455.154048 | -455.144965 | -455.14402 | -455.18909 | 31.55 | CCC1=NOC(CO)=N1 | CCc1noc(CO)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 128.131 | 29.5988 | 0.1243 | 4 | 1 |
94,093 | 4.40775 | 0.89426 | 0.77343 | 3.0229 | 86.89 | -0.2126 | -0.0014 | 0.2112 | 1,488.0517 | 0.17182 | -403.199571 | -403.190528 | -403.189583 | -403.234 | 33.475 | CC1CCC(NC=O)=C1 | CC1C=C(NC=O)CC1 | false | CCCC1CCC(C)C1 | C1=CCCC1 | 125.171 | 35.6807 | 1.0462 | 1 | 1 |
121,004 | 3.29789 | 0.87611 | 0.75003 | 1.4909 | 83.8 | -0.238 | 0.0332 | 0.2712 | 1,614.0872 | 0.193872 | -404.389571 | -404.379657 | -404.378713 | -404.425408 | 35.617 | CCCC1CN=C(C)O1 | CCCC1CN=C(C)O1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
44,354 | 4.02276 | 1.60463 | 1.31209 | 4.8643 | 68.41 | -0.2417 | -0.0724 | 0.1693 | 912.5849 | 0.101615 | -436.589944 | -436.583607 | -436.582662 | -436.620603 | 25.499 | O=C1OC2C3NC(=C1)C23 | O=C1C=C2NC3C(O1)C23 | false | CC1CC2CC3C(C1)C23 | O=C1C=C2NC3C(O1)C23 | 123.111 | 28.3767 | -0.6027 | 3 | 1 |
16,215 | 3.17436 | 2.27662 | 1.49675 | 2.1027 | 57.91 | -0.2455 | -0.0456 | 0.1999 | 812.4807 | 0.106708 | -419.661676 | -419.654827 | -419.653882 | -419.692987 | 25.056 | O=C1COCC11CO1 | O=C1COCC12CO2 | false | CC1CCCC12CC2 | O=C1COCC12CO2 | 114.1 | 24.509 | -0.6453 | 3 | 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 |
52,595 | 2.05581 | 1.10179 | 0.91973 | 5.0645 | 78.85 | -0.2899 | -0.011 | 0.2789 | 1,361.6938 | 0.109627 | -379.661123 | -379.650929 | -379.649985 | -379.697826 | 34.275 | CC#CC(C)(C#N)C#N | CC#CC(C)(C#N)C#N | true | CCCC(C)(CC)CC | 118.139 | 32.783 | 1.06316 | 2 | 0 | |
92,288 | 2.53377 | 1.68923 | 1.33943 | 2.1731 | 77.72 | -0.2462 | 0.0243 | 0.2705 | 1,038.5175 | 0.173355 | -403.15272 | -403.144825 | -403.143881 | -403.185589 | 30.713 | CC1CC2OC=NCC12 | CC1CC2OC=NCC12 | true | CC1CC2CCCCC12 | C1=NCC2CCC2O1 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
71,770 | 3.23326 | 1.85061 | 1.63348 | 0.2666 | 76.88 | -0.2092 | 0.086 | 0.2952 | 905.9113 | 0.16256 | -382.047913 | -382.041235 | -382.040291 | -382.078476 | 28.116 | CC12CN3C4CN1C2C34 | CC12CN3C4CN1C2C43 | false | CC12CC3C4CC1C2C43 | C1C2C3C4C(CN23)N14 | 122.171 | 33.181 | -0.4907 | 2 | 0 |
12,585 | 3.55158 | 2.09466 | 1.32886 | 3.1857 | 58.01 | -0.2318 | -0.1135 | 0.1182 | 836.1417 | 0.084029 | -414.695268 | -414.688138 | -414.687194 | -414.726669 | 25.763 | NC1=NCC(=O)C1=O | NC1=NCC(=O)C1=O | true | CC1CCC(C)C1C | O=C1C=NCC1=O | 112.088 | 26.5034 | -1.5046 | 4 | 1 |
53,500 | 3.44413 | 0.75827 | 0.69057 | 3.6568 | 82.2 | -0.2333 | 0.0466 | 0.28 | 1,692.5604 | 0.157497 | -419.218501 | -419.207538 | -419.206593 | -419.256682 | 37.327 | CC#CCN(C)C(N)=O | CC#CCN(C)C(N)=O | true | CCCCC(C)C(C)C | 126.159 | 35.6634 | 0.0202 | 1 | 1 | |
96,845 | 3.33551 | 1.18292 | 0.91819 | 1.5637 | 74.24 | -0.2474 | -0.005 | 0.2424 | 1,264.5771 | 0.135731 | -455.209188 | -455.200168 | -455.199224 | -455.243712 | 31.922 | CN=C1NC(=O)C(C)O1 | CN=C1NC(=O)C(C)O1 | true | CCC1CC(C)C(C)C1 | N=C1NC(=O)CO1 | 128.131 | 32.0487 | -0.4929 | 3 | 1 |
103,905 | 2.64871 | 0.98077 | 0.86153 | 3.0403 | 78.06 | -0.2506 | 0.0203 | 0.2708 | 1,438.4231 | 0.16798 | -440.263999 | -440.253747 | -440.252803 | -440.299976 | 36.783 | CCC1(O)CC1OC=N | CCC1(O)CC1OC=N | true | CCCC1CC1(C)CC | C1CC1 | 129.159 | 33.5145 | 0.52347 | 3 | 2 |
22,448 | 2.50217 | 1.03978 | 0.80545 | 1.0677 | 79.39 | -0.2411 | -0.033 | 0.2081 | 1,420.7918 | 0.143688 | -439.004234 | -438.993724 | -438.99278 | -439.039878 | 37.679 | CC(CO)C(=NO)C#C | C#CC(=NO)C(C)CO | false | CCC(C)C(CC)CC | 127.143 | 34.3043 | 0.0782 | 3 | 2 | |
31,721 | 5.439 | 0.79786 | 0.73354 | 2.843 | 80.54 | -0.1858 | 0.0469 | 0.2327 | 1,561.5204 | 0.160288 | -419.224691 | -419.215193 | -419.214249 | -419.259904 | 34.412 | CNC1=CC(CO)=CN1 | CNc1cc(CO)c[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 126.159 | 36.2622 | 0.5487 | 2 | 3 |
133,822 | 2.44575 | 2.20601 | 1.7639 | 2.5857 | 88.03 | -0.1828 | -0.0602 | 0.1226 | 871.1093 | 0.135491 | -347.442438 | -347.435146 | -347.434202 | -347.473495 | 29.399 | CC12C3C1C1=CC2=CC31 | CC12C3=CC4C(=C3)C1C42 | false | CC12C3CC4C(C3)C1C42 | C1=C2C=C3C1C1C2C31 | 116.163 | 34.743 | 1.7485 | 0 | 0 |
110,076 | 1.96942 | 1.24416 | 0.93494 | 3.0935 | 83.46 | -0.2437 | -0.0243 | 0.2195 | 1,337.0455 | 0.156341 | -385.858728 | -385.84886 | -385.847916 | -385.893951 | 35.687 | CCC1C(C=O)C1C#C | C#CC1C(C=O)C1CC | false | CCC1C(CC)C1CC | C1CC1 | 122.167 | 35.658 | 1.0907 | 1 | 0 |
48,798 | 2.77078 | 1.46796 | 1.14718 | 3.953 | 74.28 | -0.2563 | -0.0421 | 0.2142 | 1,087.8244 | 0.134153 | -421.773089 | -421.765062 | -421.764117 | -421.805817 | 30.32 | O=CC12OC1CC21CC1 | O=CC12OC1CC21CC1 | true | CCC12CC1CC21CC1 | C1CC12CC1OC12 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
32,695 | 5.28748 | 0.87184 | 0.79672 | 4.0405 | 78.7 | -0.179 | 0.0482 | 0.2272 | 1,466.2767 | 0.147963 | -435.280782 | -435.271555 | -435.27061 | -435.315499 | 33.92 | CCN=C1NC(N)=CO1 | CCN=c1[nH]c(N)co1 | false | CCCC1CCC(C)C1 | N=c1[nH]cco1 | 127.147 | 33.5751 | 0.1105 | 3 | 2 |
9,189 | 7.48736 | 0.9109 | 0.82043 | 2.2547 | 65.45 | -0.2545 | 0.0284 | 0.2829 | 1,342.3784 | 0.116404 | -399.801184 | -399.791853 | -399.790908 | -399.836908 | 31.002 | CNC(=O)OCC#C | C#CCOC(=O)NC | false | CCCCC(C)CC | 113.116 | 29.2407 | -0.0244 | 2 | 1 | |
41,798 | 2.32621 | 2.05033 | 1.50901 | 1.2552 | 75.34 | -0.2416 | 0.0215 | 0.2631 | 953.7266 | 0.162353 | -423.041509 | -423.034276 | -423.033331 | -423.07323 | 28.641 | C1OC2CC=CCC1O2 | C1=CCC2OCC(C1)O2 | false | C1CCC2CCC(C1)C2 | C1=CCC2OCC(C1)O2 | 126.155 | 32.987 | 1.0779 | 2 | 0 |
129,573 | 4.14244 | 0.95867 | 0.92464 | 1.8419 | 66.74 | -0.2681 | -0.0341 | 0.234 | 1,275.5514 | 0.125819 | -471.191853 | -471.183525 | -471.182581 | -471.226162 | 29.844 | NC(CO)C1=NC=NO1 | NC(CO)c1ncno1 | false | CCC(C)C1CCCC1 | c1ncon1 | 129.119 | 28.3122 | -0.9383 | 5 | 2 |
116,965 | 4.61168 | 0.51952 | 0.48033 | 1.1569 | 81.66 | -0.2469 | 0.0543 | 0.3012 | 2,236.5055 | 0.156988 | -422.967793 | -422.957479 | -422.956534 | -423.005826 | 35.2 | OCCC#CCC1CO1 | OCCC#CCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
77,808 | 2.34691 | 1.46256 | 1.33191 | 2.7198 | 75.97 | -0.233 | -0.0079 | 0.2251 | 1,084.3937 | 0.158924 | -423.050186 | -423.041608 | -423.040664 | -423.083054 | 33.176 | CC12CCC(=O)C1C2O | CC12CCC(=O)C1C2O | true | CC1CCC2(C)C(C)C12 | O=C1CCC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
8,528 | 4.61093 | 1.89491 | 1.62762 | 2.7294 | 63.49 | -0.2281 | 0.0644 | 0.2925 | 807.2912 | 0.129013 | -383.640783 | -383.633924 | -383.63298 | -383.671282 | 27.437 | CC1(O)C2C3OC2C13 | CC1(O)C2C3OC2C31 | false | CC1(C)C2C3CC2C31 | C1C2C3OC2C13 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
95,571 | 2.49028 | 1.62735 | 1.06346 | 1.7035 | 70.28 | -0.2575 | -0.023 | 0.2344 | 1,100.3483 | 0.137425 | -455.171969 | -455.163625 | -455.162681 | -455.205296 | 30.706 | NC1CCN=COC1=O | NC1CCN=COC1=O | true | CC1CCCCCC1C | O=C1CCCN=CO1 | 128.131 | 32.0434 | -0.7111 | 4 | 1 |
126,868 | 4.69124 | 0.98396 | 0.85068 | 1.7232 | 81.25 | -0.2337 | -0.0675 | 0.1662 | 1,340.0626 | 0.124701 | -430.189438 | -430.181035 | -430.180091 | -430.224405 | 29.786 | CCN=C1C=NNN=N1 | CCN=c1cn[nH]nn1 | false | CCCC1CCCCC1 | N=c1cn[nH]nn1 | 125.135 | 30.2817 | -0.8797 | 4 | 1 |
45,956 | 2.11316 | 1.85924 | 1.03427 | 1.9246 | 64.38 | -0.2635 | -0.0565 | 0.2069 | 1,064.2284 | 0.087192 | -456.575944 | -456.567986 | -456.567042 | -456.609308 | 28.592 | O=C1COC(=O)C1C#C | C#CC1C(=O)COC1=O | false | CCC1C(C)CCC1C | O=C1COC(=O)C1 | 124.095 | 28.289 | -0.6383 | 3 | 0 |
10,399 | 2.82985 | 1.69966 | 1.38803 | 3.1162 | 70.71 | -0.247 | 0.0572 | 0.3042 | 991.6083 | 0.177078 | -386.122025 | -386.113358 | -386.112413 | -386.154982 | 32.671 | OCC1(CO)CCC1 | OCC1(CO)CCC1 | true | CCC1(CC)CCC1 | C1CCC1 | 116.16 | 30.4556 | 0.1413 | 2 | 2 |
23,090 | 2.19987 | 1.54219 | 0.96455 | 4.355 | 76.96 | -0.2411 | -0.0481 | 0.193 | 1,165.0799 | 0.113131 | -416.794287 | -416.786188 | -416.785244 | -416.827717 | 29.631 | ON=C1C=CCC1C#N | N#CC1CC=CC1=NO | false | CCC1CCCC1CC | N=C1C=CCC1 | 122.127 | 32.0815 | 0.91628 | 3 | 1 |
133,881 | 3.59483 | 2.19899 | 1.90423 | 1.6637 | 69.37 | -0.2254 | 0.0588 | 0.2842 | 760.7472 | 0.127406 | -400.633868 | -400.628599 | -400.627654 | -400.663098 | 23.658 | C1C2C3C4C5OC14C5N23 | C1C2C3C4C5OC14C5N23 | true | C1C2C3C2C2C4CC12C43 | C1C2C3C4C5OC14C5N23 | 121.139 | 28.914 | -0.4075 | 2 | 0 |
55,452 | 3.08052 | 1.03547 | 0.90191 | 2.5808 | 85.93 | -0.2361 | -0.0068 | 0.2293 | 1,407.4462 | 0.206726 | -388.343289 | -388.333918 | -388.332973 | -388.378108 | 35.415 | CC(=O)C1CCCCC1 | CC(=O)C1CCCCC1 | true | CC(C)C1CCCCC1 | C1CCCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
40,936 | 3.09864 | 1.30757 | 1.15423 | 0.1566 | 89.95 | -0.2349 | 0.033 | 0.2679 | 1,189.3403 | 0.208452 | -351.167703 | -351.159574 | -351.158629 | -351.200112 | 33.161 | C1CC2(C1)CCC=CC2 | C1=CCC2(CC1)CCC2 | false | C1CCC2(CC1)CCC2 | C1=CCC2(CC1)CCC2 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
48,353 | 4.5064 | 0.75196 | 0.67273 | 2.7503 | 76.01 | -0.2864 | -0.0836 | 0.2028 | 1,532.817 | 0.074917 | -435.44286 | -435.434368 | -435.433424 | -435.477075 | 28.867 | O=CC1(CO1)C#CC#N | N#CC#CC1(C=O)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 121.095 | 28.136 | -0.51872 | 3 | 0 |
76,513 | 3.20225 | 1.26682 | 1.15081 | 2.5451 | 72.01 | -0.2161 | 0.0454 | 0.2615 | 1,114.6918 | 0.147182 | -438.997807 | -438.989574 | -438.98863 | -439.030458 | 31.931 | OC1C(O)C11CN2CC12 | OC1C(O)C12CN1CC12 | false | CC1C(C)C12CC1CC12 | C1C2N1CC21CC1 | 127.143 | 29.8076 | -1.594 | 3 | 2 |
133,370 | 3.18493 | 1.47305 | 1.00853 | 3.8457 | 67.23 | -0.2075 | -0.0676 | 0.14 | 1,063.4232 | 0.090644 | -490.223071 | -490.21555 | -490.214606 | -490.255269 | 28.436 | NC1=NNC(=N)N=C1F | N=c1nc(F)c(N)n[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1nccn[nH]1 | 129.098 | 26.6078 | -0.99453 | 4 | 3 |
87,384 | 2.26579 | 1.57506 | 1.08141 | 4.6268 | 69.17 | -0.2673 | -0.012 | 0.2553 | 1,136.8183 | 0.133847 | -458.973423 | -458.964675 | -458.963731 | -459.006843 | 31.931 | CC1OC11C(C)OC1=O | CC1OC(=O)C12OC2C | false | CC1CC(C)C12CC2C | O=C1OCC12CO2 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
73,960 | 2.33167 | 1.43944 | 0.92406 | 3.0586 | 81.64 | -0.2455 | -0.0535 | 0.192 | 1,251.3275 | 0.159036 | -423.053103 | -423.044281 | -423.043337 | -423.086767 | 32.468 | CC1=C(CCOC1)C=O | CC1=C(C=O)CCOC1 | false | CCC1CCCCC1C | C1=CCOCC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
93,656 | 2.42593 | 1.46125 | 1.15419 | 1.7346 | 78.32 | -0.2332 | -0.0218 | 0.2114 | 1,174.2762 | 0.181176 | -424.271798 | -424.262212 | -424.261268 | -424.305951 | 36.456 | CC1CCC(C)(O)C1=O | CC1CCC(C)(O)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
75,386 | 2.89737 | 1.24599 | 0.98077 | 0.2437 | 95.34 | -0.2106 | -0.0232 | 0.1874 | 1,301.5438 | 0.183 | -349.988252 | -349.979316 | -349.978372 | -350.021327 | 34.704 | CC1=CCC=C(C)C=C1 | CC1=CCC=C(C)C=C1 | true | CC1CCCC(C)CC1 | C1=CC=CCC=C1 | 120.195 | 41.271 | 2.8389 | 0 | 0 |
5,229 | 7.31149 | 1.14359 | 1.00648 | 1.8374 | 68.06 | -0.1988 | 0.0328 | 0.2317 | 1,152.3653 | 0.131794 | -379.955412 | -379.947694 | -379.946749 | -379.988214 | 27.724 | CCNC1=NC=CO1 | CCNc1ncco1 | false | CCCC1CCCC1 | c1cocn1 | 112.132 | 30.6667 | 1.1064 | 3 | 1 |
49,987 | 3.96567 | 0.92204 | 0.84809 | 1.0663 | 67.91 | -0.2609 | -0.0564 | 0.2045 | 1,318.2748 | 0.108802 | -457.75107 | -457.742793 | -457.741848 | -457.784921 | 30.034 | O=CC1OC11CC(=O)C1 | O=CC1OC12CC(=O)C2 | false | CCC1CC12CC(C)C2 | O=C1CC2(CO2)C1 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
60,323 | 3.04338 | 0.8568 | 0.77634 | 1.9584 | 72.67 | -0.2745 | -0.0478 | 0.2267 | 1,502.7002 | 0.13235 | -458.953188 | -458.943149 | -458.942204 | -458.989349 | 35.264 | CC(O)COC(=O)C#C | C#CC(=O)OCC(C)O | false | CCC(C)CCC(C)C | 128.127 | 31.4728 | -0.4564 | 3 | 1 | |
86,273 | 2.02954 | 1.50599 | 1.25859 | 3.3899 | 83.41 | -0.2324 | 0.0283 | 0.2607 | 1,166.7665 | 0.180993 | -383.271023 | -383.261021 | -383.260077 | -383.305283 | 36.959 | CC1CN(C)C1(C)C#N | CC1CN(C)C1(C)C#N | true | CCC1(C)C(C)CC1C | C1CNC1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
109,122 | 3.20883 | 1.3258 | 0.95501 | 3.1865 | 71.29 | -0.2368 | 0.0045 | 0.2413 | 1,198.8145 | 0.136074 | -455.201136 | -455.192113 | -455.191169 | -455.235261 | 31.46 | COC1=NCC(=O)N1C | COC1=NCC(=O)N1C | true | CCC1CCC(C)C1C | O=C1CN=CN1 | 128.131 | 32.081 | -0.5392 | 3 | 0 |
107,115 | 3.39808 | 1.14803 | 1.1166 | 1.7289 | 78.93 | -0.2159 | 0.0695 | 0.2854 | 1,204.1603 | 0.169903 | -403.060977 | -403.052197 | -403.051253 | -403.094187 | 34.231 | CC12CN1C1(CO)CC21 | CC12CN1C1(CO)CC21 | true | CCC12CC1C1(C)CC12 | C1C2C1N1CC21 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
19,766 | 3.02637 | 2.75751 | 2.34383 | 1.5043 | 69.51 | -0.2291 | 0.0838 | 0.313 | 716.089 | 0.158143 | -347.812469 | -347.806632 | -347.805688 | -347.842109 | 24.54 | C1C2C3CC1OCC23 | C1OC2CC3C1C3C2 | false | C1CC2C3CC1CC23 | C1OC2CC3C1C3C2 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
37,536 | 3.96398 | 1.6734 | 1.43526 | 1.8014 | 81.22 | -0.2191 | 0.0057 | 0.2248 | 934.506 | 0.149766 | -364.690141 | -364.683866 | -364.682922 | -364.72035 | 26.98 | C1C2N3C1C21C=CCC31 | C1=CC23C(C1)N1C2CC13 | false | C1CC2C3C4CC3C24C1 | C1=CC23C(C1)N1C2CC13 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
88,592 | 2.5075 | 1.07291 | 0.89785 | 0.1016 | 93.82 | -0.2354 | 0.0837 | 0.3191 | 1,472.4311 | 0.227792 | -352.337056 | -352.32641 | -352.325466 | -352.373239 | 39.687 | CC1CC1C1C(C)C1C | CC1CC1C1C(C)C1C | true | CC1CC1C1C(C)C1C | C1CC1C1CC1 | 124.227 | 39.089 | 2.5444 | 0 | 0 |
86,249 | 2.05783 | 1.70916 | 1.19345 | 3.9782 | 76.4 | -0.2183 | -0.0306 | 0.1876 | 1,117.4555 | 0.170477 | -440.288802 | -440.279693 | -440.278749 | -440.322614 | 33.873 | CN1CC(O)CC1C=O | CN1CC(O)CC1C=O | true | CCC1CC(C)CC1C | C1CCNC1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
57,706 | 3.06012 | 0.76103 | 0.71931 | 3.2839 | 80.71 | -0.2623 | -0.0336 | 0.2287 | 1,623.4451 | 0.16772 | -403.180883 | -403.170266 | -403.169322 | -403.217377 | 37.318 | CC(C)(CCC=O)C#N | CC(C)(C#N)CCC=O | false | CCCCC(C)(C)CC | 125.171 | 34.692 | 1.51528 | 2 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.