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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
105,247 | 2.66625 | 1.27918 | 1.00696 | 2.1388 | 74.75 | -0.2484 | 0.0711 | 0.3196 | 1,238.9928 | 0.170175 | -440.234772 | -440.225433 | -440.224489 | -440.268799 | 34.9 | CC1OC1(CO)C1CN1 | CC1OC1(CO)C1CN1 | true | CCC1(C2CC2)CC1C | C1NC1C1CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
58,197 | 2.64753 | 0.98664 | 0.8692 | 3.4751 | 82.54 | -0.2963 | 0.0117 | 0.308 | 1,446.1158 | 0.191675 | -404.367626 | -404.356613 | -404.355668 | -404.40377 | 39.999 | CC(C)C(C)C(O)C#N | CC(C)C(C)C(O)C#N | true | CCC(C)C(C)C(C)C | 127.187 | 35.6218 | 1.16298 | 2 | 1 | |
25,558 | 4.2616 | 0.92881 | 0.82534 | 5.7162 | 72.93 | -0.2299 | 0.0107 | 0.2407 | 1,355.9826 | 0.125989 | -434.090763 | -434.082492 | -434.081547 | -434.125484 | 29.082 | N=COCC1=CN=CN1 | N=COCc1cnc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 125.131 | 32.1604 | 0.53337 | 3 | 2 |
98,462 | 2.22743 | 1.29526 | 0.95449 | 1.7017 | 75.83 | -0.2554 | -0.0229 | 0.2324 | 1,305.4459 | 0.169684 | -440.280731 | -440.270836 | -440.269892 | -440.315901 | 35.878 | CCC(=O)C1(CO)CN1 | CCC(=O)C1(CO)CN1 | true | CCC(C)C1(CC)CC1 | C1CN1 | 129.159 | 33.1175 | -0.7002 | 3 | 2 |
47,785 | 2.27687 | 1.72389 | 1.18394 | 3.6345 | 67.05 | -0.2592 | -0.0069 | 0.2523 | 1,036.8133 | 0.112049 | -457.745847 | -457.737816 | -457.736872 | -457.778893 | 29.488 | O=C1OCCOC1C#C | C#CC1OCCOC1=O | false | CCC1CCCCC1C | O=C1COCCO1 | 126.111 | 29.532 | -0.4384 | 3 | 0 |
112,448 | 2.11282 | 1.56312 | 1.01222 | 3.7431 | 71.9 | -0.2633 | 0.0139 | 0.2772 | 1,209.8885 | 0.158773 | -460.215608 | -460.206571 | -460.205627 | -460.249633 | 32.92 | COC1OC(=O)CC1C | COC1OC(=O)CC1C | true | CCC1CC(C)CC1C | O=C1CCCO1 | 130.143 | 30.67 | 0.5419 | 3 | 0 |
120,891 | 5.82325 | 0.69191 | 0.66854 | 2.249 | 84.63 | -0.2146 | 0.0833 | 0.2979 | 1,763.4178 | 0.192763 | -404.300486 | -404.290931 | -404.289987 | -404.33546 | 35.239 | CCCN1CC2(CO2)C1 | CCCN1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1NCC12CO2 | 127.187 | 35.414 | 0.481 | 2 | 0 |
12,654 | 3.01536 | 2.11414 | 1.41123 | 3.0161 | 58.15 | -0.2373 | -0.1026 | 0.1346 | 860.2979 | 0.10545 | -419.697343 | -419.689753 | -419.688808 | -419.729793 | 26.835 | CC1OCC(=O)C1=O | CC1OCC(=O)C1=O | true | CC1CCC(C)C1C | O=C1COCC1=O | 114.1 | 25.428 | -0.4567 | 3 | 0 |
13,442 | 3.57971 | 1.32387 | 1.20207 | 3.0952 | 67.24 | -0.2422 | 0.0109 | 0.2531 | 1,066.6076 | 0.140116 | -400.969129 | -400.960109 | -400.959164 | -401.004078 | 31.259 | CC1C(O)C1OC=N | CC1C(O)C1OC=N | true | CCCC1C(C)C1C | C1CC1 | 115.132 | 28.8275 | -0.01073 | 3 | 2 |
38,171 | 2.57336 | 1.89758 | 1.29975 | 2.1171 | 79.73 | -0.242 | 0.004 | 0.246 | 1,010.3224 | 0.161344 | -385.874343 | -385.867111 | -385.866167 | -385.906032 | 29.334 | C1CC23OC2C=CCC13 | C1=CC2OC23CCC3C1 | false | C1CC2CCC23CC3C1 | C1=CC2OC23CCC3C1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
6,967 | 2.42483 | 2.21363 | 1.55216 | 1.4261 | 76.49 | -0.2314 | 0.0308 | 0.2622 | 938.3548 | 0.176118 | -349.029916 | -349.021187 | -349.020243 | -349.062452 | 33.407 | CC1=CCCC1(C)O | CC1=CCCC1(C)O | true | CC1CCCC1(C)C | C1=CCCC1 | 112.172 | 33.6148 | 1.4775 | 1 | 1 |
24,764 | 3.40544 | 1.69362 | 1.13109 | 3.0547 | 77.19 | -0.2054 | -0.0766 | 0.1288 | 987.8793 | 0.104251 | -399.600579 | -399.594076 | -399.593132 | -399.631428 | 25.77 | O=C1C=CC2=C1NC=C2 | O=C1C=Cc2cc[nH]c21 | false | CC1CCC2CCCC12 | O=C1C=Cc2cc[nH]c21 | 119.123 | 34.1572 | 1.2242 | 1 | 1 |
128,440 | 4.64956 | 1.08467 | 0.8844 | 1.1662 | 67.2 | -0.2777 | -0.0626 | 0.2151 | 1,237.8511 | 0.100813 | -473.843371 | -473.835391 | -473.834447 | -473.876861 | 27.558 | COC(=O)C1=CC=NO1 | COC(=O)c1ccno1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 127.099 | 27.8425 | 0.4612 | 4 | 0 |
93,606 | 2.83709 | 1.27041 | 0.93594 | 3.7219 | 82.32 | -0.2504 | -0.0428 | 0.2077 | 1,247.6149 | 0.146828 | -401.985323 | -401.976132 | -401.975188 | -402.019517 | 32.957 | CC1OCC(C#N)=C1C | CC1=C(C#N)COC1C | false | CCC1CCC(C)C1C | C1=CCOC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
67,793 | 3.1453 | 2.01096 | 1.49065 | 1.3617 | 75.15 | -0.2138 | 0.0212 | 0.235 | 884.2277 | 0.13716 | -384.634106 | -384.627598 | -384.626653 | -384.664309 | 28.429 | OC12C=CC3C4C3C1C24 | OC12C=CC3C4C3C1C42 | false | CC12CCC3C4C3C1C42 | C1=CC2C3C4C1C4C23 | 120.151 | 31.5398 | 0.4091 | 1 | 1 |
102,108 | 1.81526 | 1.51595 | 1.00352 | 2.414 | 76.32 | -0.2339 | 0.0231 | 0.257 | 1,262.4683 | 0.16917 | -440.283538 | -440.273522 | -440.272578 | -440.319077 | 35.944 | CCN(C=O)C1CC1O | CCN(C=O)C1CC1O | true | CCC(CC)C1CC1C | C1CC1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
123,680 | 4.08321 | 1.5787 | 1.23556 | 3.5953 | 66.48 | -0.2483 | -0.023 | 0.2253 | 941.2398 | 0.103385 | -436.651638 | -436.645604 | -436.64466 | -436.682056 | 24.031 | C1C2OC2C2=C1C=NO2 | c1noc2c1CC1OC21 | false | C1CC2CC3CC3C2C1 | c1noc2c1CC1OC21 | 123.111 | 27.821 | 0.6706 | 3 | 0 |
102,452 | 1.65707 | 1.32525 | 0.92352 | 1.6366 | 73.02 | -0.2514 | -0.0992 | 0.1522 | 1,354.3387 | 0.155566 | -460.176946 | -460.166263 | -460.165318 | -460.213897 | 36.497 | CCC(CO)C(=O)C=O | CCC(CO)C(=O)C=O | true | CCC(C)C(CC)CC | 130.143 | 31.9378 | -0.2271 | 3 | 1 | |
82,599 | 3.72488 | 1.30095 | 1.23402 | 1.735 | 81.35 | -0.2432 | 0.0752 | 0.3184 | 1,108.0283 | 0.184646 | -387.054494 | -387.046805 | -387.04586 | -387.086166 | 31.725 | CC1C2CC3C(O)C2C13 | CC1C2CC3C(O)C2C13 | true | CC1C2CC3C(C)C2C13 | C1C2CC3C1CC23 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
111,268 | 3.05795 | 1.28859 | 1.01324 | 2.2138 | 77.29 | -0.2208 | -0.0136 | 0.2072 | 1,222.3152 | 0.157242 | -423.009709 | -423.000356 | -422.999412 | -423.044062 | 33.772 | COC1C2CC2(C)C1=O | COC1C(=O)C2(C)CC12 | false | CCC1C(C)C2(C)CC12 | O=C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
63,614 | 2.93621 | 1.05789 | 0.95587 | 2.0021 | 78.63 | -0.26 | -0.0588 | 0.2012 | 1,283.3009 | 0.132014 | -421.793001 | -421.783393 | -421.782449 | -421.827487 | 35.368 | CC1(O)CC1C(=O)C#C | C#CC(=O)C1CC1(C)O | false | CCC(C)C1CC1(C)C | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
7,052 | 6.33967 | 0.84029 | 0.76542 | 5.8934 | 71.14 | -0.2707 | 0.0147 | 0.2854 | 1,430.8545 | 0.116341 | -362.648802 | -362.639334 | -362.63839 | -362.684462 | 31.508 | CC#CC(O)CC#N | CC#CC(O)CC#N | true | CCCC(C)CCC | 109.128 | 29.6868 | 0.28428 | 2 | 1 | |
28,301 | 5.04836 | 1.23966 | 1.0014 | 1.6886 | 79.42 | -0.1794 | 0.0009 | 0.1803 | 1,125.2109 | 0.126132 | -400.785415 | -400.778128 | -400.777184 | -400.816861 | 28.884 | OC1=CN2C=CCC2=C1 | Oc1cc2n(c1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cn2cccc2C1 | 121.139 | 35.1308 | 1.2205 | 2 | 1 |
245 | 8.34296 | 2.73401 | 2.06751 | 2.4787 | 46.25 | -0.2336 | -0.0146 | 0.2189 | 561.2611 | 0.08593 | -318.647923 | -318.641827 | -318.640883 | -318.67749 | 21.711 | NC(=N)NC=O | N=C(N)NC=O | false | CCCC(C)C | 87.082 | 21.1138 | -1.37413 | 2 | 3 | |
73,041 | 3.23421 | 1.10523 | 0.97079 | 4.7249 | 80.67 | -0.2571 | 0.0291 | 0.2863 | 1,269.8951 | 0.158888 | -382.040297 | -382.031539 | -382.030595 | -382.074252 | 32.779 | CC12CCC1N2CC#N | CC12CCC1N2CC#N | true | CCCC1C2CCC12C | C1CC2NC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
67,413 | 2.77173 | 1.59504 | 1.30194 | 5.8686 | 71.46 | -0.2486 | -0.0012 | 0.2474 | 987.2355 | 0.113345 | -416.742404 | -416.735046 | -416.734101 | -416.774068 | 28.757 | NC12C3CC1OC23C#N | N#CC12OC3CC1C32N | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 122.127 | 28.2424 | -0.62142 | 3 | 1 |
95,371 | 2.55358 | 1.55755 | 1.11788 | 1.5515 | 83.99 | -0.2381 | 0.0749 | 0.313 | 1,177.4218 | 0.209014 | -388.320797 | -388.312552 | -388.311608 | -388.353624 | 32.863 | CC1COC2CCCC12 | CC1COC2CCCC12 | true | CC1CCC2CCCC12 | C1CC2CCOC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
44,800 | 2.79038 | 1.56729 | 1.19542 | 1.8912 | 77.91 | -0.2231 | -0.0109 | 0.2122 | 1,069.0197 | 0.147532 | -401.90402 | -401.896102 | -401.895158 | -401.936773 | 30.462 | O=C1CC2CC12N1CC1 | O=C1CC2CC12N1CC1 | true | CC1CC2CC12C1CC1 | O=C1CC2CC12N1CC1 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
61,003 | 2.15461 | 1.34981 | 1.11613 | 1.5391 | 69.61 | -0.2596 | -0.0483 | 0.2112 | 1,168.987 | 0.131938 | -458.955358 | -458.945818 | -458.944874 | -458.991059 | 32.746 | CC(C=O)C1OC1C=O | CC(C=O)C1OC1C=O | true | CCC(C)C1CC1CC | C1CO1 | 128.127 | 29.953 | -0.2123 | 3 | 0 |
106,500 | 2.39024 | 1.65667 | 1.27086 | 1.3985 | 77.8 | -0.2379 | 0.0773 | 0.3153 | 1,091.5044 | 0.182279 | -424.198301 | -424.189613 | -424.188669 | -424.231423 | 33.659 | COC12CC(C1)OC2C | COC12CC(C1)OC2C | true | CCC12CC(CC1C)C2 | C1OC2CC1C2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
17,245 | 4.70022 | 1.71406 | 1.62408 | 2.0568 | 67.57 | -0.2173 | 0.0812 | 0.2984 | 855.1491 | 0.142659 | -363.764236 | -363.757301 | -363.756357 | -363.795349 | 26.725 | COC12CN3CC1C23 | COC12CN3CC1C32 | false | CCC12CC3CC1C32 | C1C2C3CN1C23 | 111.144 | 28.591 | -0.3008 | 2 | 0 |
28,035 | 3.96618 | 0.96895 | 0.84547 | 3.2495 | 81.05 | -0.2165 | 0.0212 | 0.2377 | 1,375.3707 | 0.135694 | -380.87333 | -380.86446 | -380.863515 | -380.908051 | 31.988 | CC1=CN(CC#C)C=N1 | C#CCn1cnc(C)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 120.155 | 35.797 | 0.82472 | 2 | 0 |
12,378 | 2.90488 | 2.10623 | 1.30667 | 2.9933 | 72.72 | -0.2544 | 0.022 | 0.2764 | 961.7727 | 0.167362 | -365.092021 | -365.084254 | -365.08331 | -365.124098 | 29.629 | CC1CCCOC1=N | CC1CCCOC1=N | true | CC1CCCCC1C | N=C1CCCCO1 | 113.16 | 32.0767 | 1.41017 | 2 | 1 |
59,713 | 2.93685 | 1.25274 | 1.16567 | 0.7981 | 80.91 | -0.2303 | 0.0783 | 0.3085 | 1,193.4166 | 0.195533 | -404.335197 | -404.326408 | -404.325464 | -404.368414 | 34.616 | CC(O)C1CCC2CN12 | CC(O)C1CCC2CN21 | false | CC(C)C1CCC2CC21 | C1CC2CN2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
105,085 | 2.7652 | 1.2128 | 1.08789 | 2.6472 | 77.83 | -0.2316 | 0.0817 | 0.3133 | 1,238.4243 | 0.181074 | -424.190706 | -424.181322 | -424.180377 | -424.224885 | 35.905 | CCC1(CO1)C1CC1O | CCC1(C2CC2O)CO1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
76,987 | 2.75984 | 1.39255 | 1.16804 | 1.3663 | 75.61 | -0.2383 | -0.0232 | 0.2151 | 1,110.3694 | 0.157052 | -423.001824 | -422.992641 | -422.991697 | -423.035537 | 34.185 | CC1C(C=O)C2CC12O | CC1C(C=O)C2CC12O | true | CCC1C(C)C2(C)CC12 | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
9,364 | 7.94919 | 0.73083 | 0.68062 | 2.8024 | 66.04 | -0.247 | -0.0116 | 0.2354 | 1,618.7786 | 0.14993 | -422.06967 | -422.059544 | -422.0586 | -422.106804 | 33.244 | COCCC(=O)CO | COCCC(=O)CO | true | CCCCC(C)CC | 118.132 | 28.5858 | -0.4157 | 3 | 1 | |
90,051 | 3.79884 | 1.3266 | 1.2265 | 3.8756 | 78.57 | -0.2269 | 0.0061 | 0.233 | 1,066.3814 | 0.146713 | -401.828257 | -401.820463 | -401.819519 | -401.86029 | 30.762 | CC1CC23CC(N12)C3=O | CC1CC23CC(C2=O)N13 | false | CC1CC23CC(C2C)C13 | O=C1C2CC13CCN23 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
87,633 | 2.83074 | 1.20864 | 1.03938 | 3.7796 | 76.5 | -0.2362 | -0.017 | 0.2192 | 1,210.1068 | 0.156615 | -423.016233 | -423.006977 | -423.006033 | -423.050599 | 34.587 | CC1C(=O)CC11CC1O | CC1C(=O)CC12CC2O | false | CC1CC2(CC2C)C1C | O=C1CC2(CC2)C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
2,209 | 3.70002 | 2.44779 | 1.85398 | 0.2336 | 60.12 | -0.2487 | 0.0547 | 0.3035 | 755.893 | 0.146997 | -346.841836 | -346.833931 | -346.832986 | -346.87414 | 28.584 | CC1OC(C)C1O | CC1OC(C)C1O | true | CC1CC(C)C1C | C1COC1 | 102.133 | 26.0158 | 0.1545 | 2 | 1 |
12,816 | 3.24601 | 1.97713 | 1.56057 | 1.4352 | 74.45 | -0.2351 | 0.0884 | 0.3235 | 909.1024 | 0.178523 | -349.001974 | -348.994464 | -348.99352 | -349.033226 | 29.99 | CC12CC1OCCC2 | CC12CCCOC1C2 | false | CC12CCCCC1C2 | C1COC2CC2C1 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
49,732 | 2.38649 | 1.55925 | 1.48526 | 1.5227 | 80.21 | -0.2266 | -0.0331 | 0.1934 | 1,034.7048 | 0.172896 | -403.140301 | -403.132281 | -403.131337 | -403.172726 | 31.145 | O=CC1C2CCCCN12 | O=CC1C2CCCCN12 | true | CCC1C2CCCCC12 | C1CCN2CC2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
127,312 | 4.80063 | 0.77992 | 0.71304 | 2.9861 | 79.71 | -0.2329 | 0.0249 | 0.2578 | 1,601.2816 | 0.159712 | -419.226491 | -419.216925 | -419.215981 | -419.262762 | 33.288 | CN1C=CC(CCO)=N1 | Cn1ccc(CCO)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.159 | 33.9978 | -0.0451 | 3 | 1 |
109,361 | 2.79674 | 1.30921 | 0.96831 | 2.9616 | 79.42 | -0.2342 | -0.0537 | 0.1804 | 1,245.9136 | 0.15916 | -423.056029 | -423.04723 | -423.046286 | -423.089837 | 32.461 | CCC1=CCOCC1=O | CCC1=CCOCC1=O | true | CCC1CCCCC1C | O=C1C=CCOC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
44,016 | 4.51777 | 1.55679 | 1.3517 | 2.2181 | 72.4 | -0.2331 | -0.0231 | 0.21 | 922.369 | 0.126033 | -400.653242 | -400.647134 | -400.646189 | -400.683549 | 25.531 | O=C1CC23CN4C2C1C34 | O=C1CC23CN4C2C1C43 | false | CC1CC23CC4C2C1C43 | O=C1CC23CN4C2C1C43 | 121.139 | 29.829 | -0.3582 | 2 | 0 |
59,340 | 2.8631 | 1.10792 | 0.85373 | 3.3967 | 84.95 | -0.2405 | 0.0379 | 0.2784 | 1,430.2832 | 0.192979 | -404.385125 | -404.374789 | -404.373845 | -404.420573 | 37.044 | CC(C)C1CN(C)C1=O | CC(C)C1CN(C)C1=O | true | CC(C)C1CC(C)C1C | O=C1CCN1 | 127.187 | 35.965 | 0.7306 | 1 | 0 |
60,197 | 3.22181 | 0.7583 | 0.66311 | 3.4092 | 88.21 | -0.2439 | -0.0155 | 0.2284 | 1,756.1118 | 0.203573 | -388.29993 | -388.289491 | -388.288546 | -388.336022 | 38.19 | CC(C)CC1CC1C=O | CC(C)CC1CC1C=O | true | CCC1CC1CC(C)C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
63,987 | 2.89701 | 1.43947 | 1.24956 | 2.2166 | 77.33 | -0.2405 | 0.0726 | 0.3131 | 1,099.6712 | 0.182775 | -424.226008 | -424.217441 | -424.216496 | -424.258823 | 33.809 | CC1(O)CC2CCOC12 | CC1(O)CC2CCOC21 | false | CC1(C)CC2CCCC21 | C1CC2CCC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
34,044 | 3.07734 | 1.41563 | 1.21124 | 4.098 | 69.59 | -0.2549 | 0.009 | 0.2639 | 1,040.1799 | 0.124786 | -437.863284 | -437.855623 | -437.854678 | -437.895759 | 28.934 | N#CC12CC1OCCO2 | N#CC12CC1OCCO2 | true | CCC12CCCCC1C2 | C1COC2CC2O1 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
915 | 5.64138 | 2.86433 | 1.89976 | 3.2154 | 61.04 | -0.2142 | -0.0473 | 0.167 | 626.3181 | 0.092406 | -323.407987 | -323.402581 | -323.401637 | -323.437096 | 20.68 | N=C1OC=CC=C1 | N=c1cccco1 | false | CC1CCCCC1 | N=c1cccco1 | 95.101 | 24.5627 | 0.75907 | 2 | 1 |
39,137 | 3.32402 | 1.42334 | 1.26731 | 2.6312 | 78.82 | -0.2345 | 0.0736 | 0.3081 | 1,073.941 | 0.172978 | -403.116968 | -403.109427 | -403.108483 | -403.148944 | 30.334 | C1CC2(C1)OCC1NC21 | C1CC2(C1)OCC1NC12 | false | C1CC2(C1)CCC1CC12 | C1CC2(C1)OCC1NC12 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
35,776 | 3.77914 | 1.21565 | 1.0305 | 0.5127 | 78.36 | -0.2241 | 0.0284 | 0.2525 | 1,166.7298 | 0.148281 | -401.875926 | -401.868031 | -401.867087 | -401.908376 | 30.834 | C#CC1CN2CC2CO1 | C#CC1CN2CC2CO1 | true | CCC1CCC2CC2C1 | C1CN2CC2CO1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
130,498 | 4.01492 | 1.6547 | 1.17177 | 3.0229 | 76.56 | -0.2479 | -0.0447 | 0.2032 | 960.8868 | 0.105075 | -399.603982 | -399.598143 | -399.597199 | -399.634071 | 23.84 | O1N=CC2=C1C=CC=C2 | c1ccc2oncc2c1 | false | C1CCC2CCCC2C1 | c1ccc2oncc2c1 | 119.123 | 34.009 | 1.8278 | 2 | 0 |
47,833 | 2.51063 | 1.5235 | 1.05769 | 3.2907 | 82.65 | -0.2478 | 0.0019 | 0.2497 | 1,166.9758 | 0.173361 | -403.160831 | -403.152684 | -403.151739 | -403.1935 | 31.971 | N=C1CC=CCCCO1 | N=C1CC=CCCCO1 | true | CC1CCCCCCC1 | N=C1CC=CCCCO1 | 125.171 | 36.6697 | 1.72037 | 2 | 1 |
22,457 | 2.31399 | 0.94465 | 0.81137 | 0.5515 | 88.94 | -0.2384 | 0.0173 | 0.2557 | 1,596.4692 | 0.2147 | -405.524972 | -405.51352 | -405.512576 | -405.561778 | 41.556 | CCC(C)C(CC)=NO | CCC(=NO)C(C)CC | false | CCC(C)C(CC)CC | 129.203 | 38.9675 | 2.2727 | 2 | 1 | |
107,919 | 3.45429 | 1.18732 | 1.09043 | 1.4413 | 86.05 | -0.2303 | 0.0856 | 0.3159 | 1,251.5136 | 0.194347 | -367.160884 | -367.152187 | -367.151242 | -367.194017 | 34.051 | CCC12CC3C1N2C3C | CCC12CC3C(C)N1C32 | false | CCC12CC3C(C)C1C32 | C1C2CN3C1C23 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
64,390 | 2.19359 | 1.52403 | 1.13346 | 1.5195 | 83.79 | -0.2553 | 0.0548 | 0.3102 | 1,175.2453 | 0.181279 | -387.077117 | -387.067627 | -387.066683 | -387.111747 | 36.936 | CC1(O)CCCC1C#C | C#CC1CCCC1(C)O | false | CCC1CCCC1(C)C | C1CCCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
2,020 | 7.80016 | 1.90068 | 1.76453 | 2.6952 | 59.69 | -0.2499 | 0.0278 | 0.2777 | 728.0368 | 0.113588 | -324.558989 | -324.552833 | -324.551889 | -324.588867 | 23.568 | N=C1CC2(CC2)O1 | N=C1CC2(CC2)O1 | true | CC1CC2(CC2)C1 | N=C1CC2(CC2)O1 | 97.117 | 25.3937 | 0.91657 | 2 | 1 |
70,808 | 2.89868 | 1.6213 | 1.25306 | 3.5655 | 72.76 | -0.2238 | 0.0017 | 0.2255 | 1,033.9706 | 0.133453 | -421.792689 | -421.784433 | -421.783489 | -421.825132 | 31.565 | CC12OC3(C)C1C2C3=O | CC12OC3(C)C(C1=O)C23 | false | CC1C2C3C1(C)CC23C | O=C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
24,694 | 3.81446 | 1.59396 | 1.14601 | 4.0109 | 77.75 | -0.2209 | -0.0179 | 0.203 | 1,014.9378 | 0.129769 | -397.002444 | -396.995896 | -396.994952 | -397.033356 | 25.792 | C1CC2=CN=CN=C2N1 | c1ncc2c(n1)NCC2 | false | C1CCC2CCCC2C1 | c1ncc2c(n1)NCC2 | 121.143 | 34.2257 | 0.4446 | 3 | 1 |
69,169 | 2.14959 | 1.87221 | 1.26733 | 4.787 | 77.46 | -0.2315 | -0.0139 | 0.2176 | 1,046.3494 | 0.147008 | -401.91056 | -401.902258 | -401.901314 | -401.943215 | 31.786 | CC12CC1C(=O)C21CN1 | CC12CC1C(=O)C21CN1 | true | CC1C2CC2(C)C12CC2 | O=C1C2CC2C12CN2 | 123.155 | 31.9547 | -0.0627 | 2 | 1 |
64,438 | 2.17664 | 1.6425 | 1.20498 | 3.5945 | 82.16 | -0.234 | 0.0343 | 0.2683 | 1,147.5567 | 0.195686 | -404.410401 | -404.401198 | -404.400254 | -404.443961 | 35.698 | CC1(C)CCCNC1=O | CC1(C)CCCNC1=O | true | CC1CCCCC1(C)C | O=C1CCCCN1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
69,887 | 2.81843 | 1.64766 | 1.20387 | 1.0109 | 72.48 | -0.2305 | 0.0103 | 0.2408 | 1,007.8823 | 0.109671 | -420.501594 | -420.493732 | -420.492788 | -420.533558 | 31.098 | OC12CC1C1OC21C#C | C#CC12OC1C1CC12O | false | CCC12CC1C1CC12C | C1C2C1C1OC21 | 122.123 | 29.4938 | -0.4782 | 2 | 1 |
72,928 | 2.55648 | 2.02291 | 1.54199 | 2.5746 | 73.41 | -0.2456 | 0.0652 | 0.3108 | 922.2398 | 0.161497 | -422.988616 | -422.981676 | -422.980731 | -423.019431 | 29.282 | OC12COC1C1CC2C1 | OC12COC1C1CC2C1 | true | CC12CCC1C1CC2C1 | C1C2CC1C1OCC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
112,266 | 2.3753 | 1.17757 | 0.86236 | 1.8592 | 81.1 | -0.2269 | 0.0234 | 0.2503 | 1,417.8633 | 0.182253 | -420.401205 | -420.391232 | -420.390288 | -420.436698 | 35.815 | CCC1OC(=N)C1NC | CCC1OC(=N)C1NC | true | CCC1CC(C)C1CC | N=C1CCO1 | 128.175 | 35.7384 | 0.36047 | 3 | 2 |
85,996 | 2.54854 | 1.26335 | 1.16844 | 3.1709 | 72.26 | -0.2417 | -0.0217 | 0.2201 | 1,148.784 | 0.156332 | -460.159626 | -460.149826 | -460.148882 | -460.194226 | 35.839 | CC1(CC(O)C1O)C=O | CC1(C=O)CC(O)C1O | false | CCC1(C)CC(C)C1C | C1CCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
86,267 | 1.84338 | 1.66072 | 1.15407 | 5.5538 | 76.2 | -0.2732 | 0.031 | 0.3042 | 1,156.8725 | 0.159074 | -419.210758 | -419.201429 | -419.200485 | -419.244484 | 35.225 | CC1CC(N)C1(O)C#N | CC1CC(N)C1(O)C#N | true | CCC1(C)C(C)CC1C | C1CCC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
77,901 | 2.07417 | 1.57494 | 1.37281 | 1.7594 | 70.92 | -0.2454 | 0.0624 | 0.3078 | 1,064.6336 | 0.157285 | -460.120333 | -460.110753 | -460.109808 | -460.154143 | 35.968 | CC1C2C(O)C(O)C12O | CC1C2C(O)C(O)C12O | true | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 130.143 | 29.6174 | -1.2812 | 3 | 3 |
44,661 | 3.02424 | 1.96563 | 1.75768 | 4.0854 | 69.11 | -0.241 | -0.0289 | 0.2121 | 824.351 | 0.115807 | -416.792611 | -416.786608 | -416.785664 | -416.822874 | 24.826 | N=C1OC2C=CC3C2N13 | N=C1OC2C=CC3C2N13 | true | CC1CC2CCC3C1C23 | N=C1OC2C=CC3C2N13 | 122.127 | 31.1547 | -0.05743 | 2 | 1 |
65,797 | 2.20814 | 1.629 | 1.41598 | 2.9404 | 73.14 | -0.2451 | -0.0611 | 0.1841 | 997.0748 | 0.111014 | -420.617497 | -420.609228 | -420.608284 | -420.650442 | 31.169 | OC1(CC=CC1=O)C#C | C#CC1(O)CC=CC1=O | false | CCC1(C)CCCC1C | O=C1C=CCC1 | 122.123 | 32.5468 | -0.1203 | 2 | 1 |
2,233 | 4.98884 | 2.92558 | 2.31191 | 1.4069 | 56.62 | -0.2433 | 0.0173 | 0.2607 | 608.8823 | 0.114403 | -324.57608 | -324.570177 | -324.569233 | -324.605432 | 22.709 | CC12CC1OC=N2 | CC12CC1OC=N2 | true | CC12CCCC1C2 | C1=NC2CC2O1 | 97.117 | 26.387 | 0.5759 | 2 | 0 |
60,920 | 3.77045 | 1.08691 | 0.90647 | 3.0887 | 66.72 | -0.2573 | -0.0371 | 0.2202 | 1,253.057 | 0.123797 | -475.037979 | -475.029428 | -475.028484 | -475.072549 | 29.796 | OC(C=O)C1=NCCO1 | O=CC(O)C1=NCCO1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 129.115 | 30.3248 | -1.0251 | 4 | 1 |
107,659 | 3.05359 | 1.20442 | 1.02394 | 1.2394 | 85.06 | -0.2438 | 0.0795 | 0.3233 | 1,280.9777 | 0.207478 | -388.289112 | -388.280327 | -388.279383 | -388.322322 | 34.592 | CCC12CC1COCC2 | CCC12CCOCC1C2 | false | CCC12CCCCC1C2 | C1CC2CC2CO1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
33,262 | 5.4051 | 0.70641 | 0.68202 | 1.8711 | 82.61 | -0.2024 | 0.0443 | 0.2467 | 1,702.8093 | 0.171454 | -403.167823 | -403.15857 | -403.157626 | -403.20335 | 33.059 | COCCN1C=CC=C1 | COCCn1cccc1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 125.171 | 36.308 | 1.1345 | 2 | 0 |
114,106 | 3.28646 | 1.18317 | 1.02749 | 2.1223 | 79.01 | -0.2358 | 0.0753 | 0.3111 | 1,257.3434 | 0.181192 | -424.1881 | -424.178958 | -424.178014 | -424.222031 | 34.275 | COC1CC2(C)OCC12 | COC1CC2(C)OCC12 | true | CCC1CC2(C)CCC12 | C1CC2OCC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
251 | 7.32032 | 2.08565 | 1.74516 | 3.9826 | 57.19 | -0.3161 | 0.0346 | 0.3507 | 713.1432 | 0.130632 | -250.585183 | -250.578 | -250.577056 | -250.615918 | 25.297 | CC(C)CC#N | CC(C)CC#N | true | CCCC(C)C | 83.134 | 25.068 | 1.55608 | 1 | 0 | |
109,567 | 2.1006 | 1.31299 | 0.93788 | 2.4689 | 84.23 | -0.2278 | -0.0198 | 0.208 | 1,365.139 | 0.191402 | -404.354069 | -404.343621 | -404.342677 | -404.389727 | 37.633 | CCC1N(C)C(C)C1=O | CCC1C(=O)C(C)N1C | false | CCC1C(C)C(C)C1C | O=C1CNC1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
102,191 | 2.72705 | 0.99479 | 0.78337 | 1.9789 | 84.93 | -0.2499 | 0.0424 | 0.2923 | 1,486.5184 | 0.180541 | -387.039476 | -387.029423 | -387.028479 | -387.07481 | 37.371 | OCC(CC#C)C1CC1 | C#CCC(CO)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
36,838 | 4.20482 | 0.93997 | 0.90285 | 2.0012 | 86 | -0.2221 | 0.0823 | 0.3044 | 1,395.9835 | 0.195824 | -367.119188 | -367.110958 | -367.110014 | -367.152751 | 32.351 | C(C1CC1)C12CN(C1)C2 | C1CC1CC12CN(C1)C2 | false | C1CC1CC12CC(C1)C2 | C1CC1CC12CN(C1)C2 | 123.199 | 36.214 | 1.1021 | 1 | 0 |
77,761 | 2.16746 | 1.87488 | 1.16115 | 4.6149 | 74.18 | -0.2233 | 0.0113 | 0.2346 | 1,077.9258 | 0.144078 | -439.002808 | -438.993589 | -438.992645 | -439.036567 | 34.471 | CN1C2C(=O)C1C2(C)O | CN1C2C(=O)C1C2(C)O | true | CC1C2C(C)C1C2(C)C | O=C1C2CC1N2 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
39,177 | 2.53284 | 1.7217 | 1.4959 | 2.0705 | 73.28 | -0.218 | -0.0193 | 0.1987 | 951.2324 | 0.137563 | -421.827202 | -421.819881 | -421.818937 | -421.859078 | 28.404 | C1C2COC3C4OC23C14 | C1OC2C3OC24C1CC34 | false | C1CC2C3CC24C1CC34 | C1OC2C3OC24C1CC34 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
74,017 | 2.34151 | 1.94498 | 1.24955 | 1.0527 | 86.37 | -0.2141 | 0.0202 | 0.2343 | 1,059.9916 | 0.172818 | -365.9722 | -365.964457 | -365.963513 | -366.004126 | 31.023 | CC1=C2CCC2C2NC12 | CC1=C2CCC2C2NC12 | true | CC1C2CCC2C2CC12 | C1=C2CCC2C2NC12 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
107,885 | 2.19751 | 1.89215 | 1.17878 | 1.5052 | 80.26 | -0.2076 | 0.065 | 0.2725 | 1,087.7849 | 0.170528 | -403.036918 | -403.028599 | -403.027655 | -403.069589 | 32.69 | CN1C2C3CC2(CO)C13 | CN1C2C3CC2(CO)C31 | false | CCC12CC3C1C(C)C32 | C1C2C3NC2C13 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
24,082 | 7.60649 | 0.82071 | 0.74422 | 3.9249 | 64.96 | -0.2438 | -0.0072 | 0.2366 | 1,396.0337 | 0.09002 | -452.7712 | -452.763614 | -452.76267 | -452.804598 | 26.397 | N#CCOC1=NC=CO1 | N#CCOc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 124.099 | 27.611 | 0.57698 | 4 | 0 |
77,852 | 2.16249 | 1.66221 | 1.58203 | 2.65 | 71.93 | -0.2493 | -0.0141 | 0.2352 | 954.511 | 0.111605 | -416.717211 | -416.709239 | -416.708295 | -416.749546 | 30.546 | OC1C2C(C#C)N2C1=N | C#CC1C2C(O)C(=N)N12 | false | CCC1C2C(C)C(C)C12 | N=C1CC2CN12 | 122.127 | 31.9815 | -0.97583 | 2 | 2 |
66,337 | 2.55964 | 1.37914 | 1.29468 | 1.5373 | 76.5 | -0.2487 | 0.0026 | 0.2514 | 1,075.5828 | 0.134465 | -421.782832 | -421.774173 | -421.773229 | -421.815875 | 32.945 | OC1(COCC=C1)C#C | C#CC1(O)C=CCOC1 | false | CCC1(C)CCCCC1 | C1=CCOCC1 | 124.139 | 33.7418 | -0.0629 | 2 | 1 |
4,522 | 3.67807 | 1.70277 | 1.17623 | 1.6531 | 64.69 | -0.1659 | 0.061 | 0.2269 | 969.3354 | 0.119668 | -395.996174 | -395.987517 | -395.986573 | -396.029046 | 31.251 | NC1=CC(O)=C(N)N1 | Nc1cc(O)c(N)[nH]1 | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 113.12 | 31.2823 | -0.1153 | 3 | 4 |
88,553 | 3.62141 | 1.09254 | 1.06791 | 2.0301 | 75.47 | -0.2334 | 0.0698 | 0.3032 | 1,212.075 | 0.158109 | -422.95839 | -422.94997 | -422.949025 | -422.991804 | 31.776 | CC1OC1C12CC1OC2 | CC1OC1C12COC1C2 | false | CC1CC1C12CCC1C2 | C1OC1C12COC1C2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
14,347 | 4.21354 | 1.51271 | 1.30146 | 0.2099 | 81.06 | -0.2773 | 0.0773 | 0.3546 | 1,043.9283 | 0.202711 | -313.081185 | -313.073492 | -313.072547 | -313.113279 | 30.534 | CC1CC2CCC2C1 | CC1CC2CCC2C1 | true | CC1CC2CCC2C1 | C1CC2CCC2C1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
101,257 | 2.64491 | 1.07486 | 0.88335 | 1.0328 | 83.17 | -0.2405 | 0.0762 | 0.3167 | 1,428.6317 | 0.202228 | -425.404919 | -425.393986 | -425.393042 | -425.440892 | 40.311 | COC(C)C1CC1(C)O | COC(C)C1CC1(C)O | true | CCC(C)C1CC1(C)C | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
116,152 | 2.37331 | 1.28785 | 0.88502 | 1.7688 | 75.34 | -0.2407 | 0.0805 | 0.3213 | 1,334.1429 | 0.182834 | -461.361937 | -461.352828 | -461.351884 | -461.395667 | 34.561 | CC1COCC(CO)O1 | CC1COCC(CO)O1 | true | CCC1CCCC(C)C1 | C1COCCO1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
130,603 | 3.54932 | 0.8623 | 0.71121 | 4.456 | 56 | -0.2675 | -0.1129 | 0.1546 | 1,428.9005 | 0.061177 | -488.758762 | -488.749074 | -488.74813 | -488.800256 | 28.841 | O=C1C=CON=NC1=O | O=c1cconnc1=O | false | CC1CCCCCC1C | O=c1cconnc1=O | 126.071 | 26.838 | -1.21 | 5 | 0 |
130,641 | 3.17369 | 1.82041 | 1.17356 | 3.6202 | 68.28 | -0.2799 | -0.0505 | 0.2294 | 961.8112 | 0.104609 | -432.930079 | -432.923562 | -432.922618 | -432.961459 | 24.335 | O=C1CCC2=NC=NN12 | O=C1CCc2ncnn21 | false | CC1CCC2CCCC12 | O=C1CCc2ncnn21 | 123.115 | 28.9695 | -0.1355 | 4 | 0 |
23,774 | 3.38006 | 2.49415 | 1.43515 | 3.7232 | 52.48 | -0.261 | -0.0843 | 0.1767 | 748.8031 | 0.060615 | -458.601676 | -458.595837 | -458.594893 | -458.631905 | 21.399 | FC1=NC=COC1=O | O=c1occnc1F | false | CC1CCCCC1C | O=c1cncco1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
779 | 10.34972 | 4.18995 | 2.98252 | 1.0079 | 30.02 | -0.3348 | -0.088 | 0.2469 | 377.0208 | 0.025718 | -373.17391 | -373.16979 | -373.168845 | -373.201448 | 13.622 | O=C1ON=NO1 | O=c1onno1 | false | CC1CCCC1 | O=c1onno1 | 88.022 | 12.834 | -0.9772 | 5 | 0 |
84,387 | 2.12365 | 1.72671 | 1.11741 | 1.6806 | 81.7 | -0.2491 | 0.0109 | 0.26 | 1,131.859 | 0.158106 | -385.866125 | -385.857117 | -385.856173 | -385.899529 | 34.762 | CC1C=CC(O)C1C#C | C#CC1C(C)C=CC1O | false | CCC1C(C)CCC1C | C1=CCCC1 | 122.167 | 36.6338 | 0.8026 | 1 | 1 |
50,461 | 4.10994 | 1.01146 | 0.86261 | 2.2841 | 74.37 | -0.2634 | -0.039 | 0.2244 | 1,304.3398 | 0.148283 | -439.112879 | -439.104493 | -439.103549 | -439.146571 | 30.763 | N=C1CCC(CO1)C=O | N=C1CCC(C=O)CO1 | false | CCC1CCC(C)CC1 | N=C1CCCCO1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
82,824 | 2.26944 | 1.95231 | 1.46155 | 1.5091 | 84.79 | -0.1991 | 0.0844 | 0.2835 | 1,029.8543 | 0.195296 | -367.160726 | -367.152622 | -367.151678 | -367.192636 | 33.07 | CC1N2CC3CC1(C)C23 | CC1N2CC3CC1(C)C32 | false | CC1C2CC3CC1(C)C32 | C1C2CN3CC1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
4,966 | 3.32631 | 2.23191 | 1.34692 | 3.8062 | 70.21 | -0.2288 | -0.0164 | 0.2124 | 872.2308 | 0.120382 | -362.728149 | -362.721085 | -362.720141 | -362.759169 | 26.763 | CC1=CC=NC=C1O | Cc1ccncc1O | false | CC1CCCCC1C | c1ccncc1 | 109.128 | 30.6388 | 1.09562 | 2 | 1 |
114,308 | 2.31638 | 1.3466 | 1.14576 | 2.2087 | 71.06 | -0.2386 | 0.0479 | 0.2865 | 1,169.4275 | 0.157678 | -460.108408 | -460.099209 | -460.098265 | -460.142167 | 34.524 | CC12C(O)C1OC2CO | CC12C(CO)OC1C2O | false | CCC1CC2C(C)C12C | C1OC2CC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.