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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
121,722 | 4.19629 | 0.6935 | 0.61379 | 3.2891 | 70.41 | -0.2635 | 0.0077 | 0.2713 | 1,760.018 | 0.134938 | -492.317841 | -492.307896 | -492.306951 | -492.354589 | 33.706 | OCCNC(=O)OC=N | N=COC(=O)NCCO | false | CCCCC(C)CCC | 132.119 | 30.3532 | -0.68803 | 4 | 3 | |
25,645 | 6.238 | 0.76061 | 0.68371 | 1.0647 | 88.56 | -0.2205 | -0.0244 | 0.1961 | 1,644.427 | 0.123286 | -400.770108 | -400.761017 | -400.760072 | -400.805818 | 31.305 | CC#CC1=NC(C)=CO1 | CC#Cc1nc(C)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 121.139 | 33.792 | 1.35442 | 2 | 0 |
61,206 | 4.17666 | 0.79302 | 0.74758 | 1.7707 | 78.57 | -0.2634 | -0.0426 | 0.2208 | 1,524.1808 | 0.155218 | -423.00492 | -422.994643 | -422.993699 | -423.040443 | 37.055 | CC(CC#C)C(O)C=O | C#CCC(C)C(O)C=O | false | CCCC(C)C(C)CC | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
18,493 | 6.14118 | 1.2597 | 1.16121 | 4.4896 | 69.04 | -0.2327 | 0.0247 | 0.2574 | 1,018.5607 | 0.13124 | -342.742038 | -342.73485 | -342.733906 | -342.773913 | 26.756 | N#CCN1CC2CC12 | N#CCN1CC2CC21 | false | CCCC1CC2CC12 | C1NC2CC12 | 108.144 | 29.081 | 0.21408 | 2 | 0 |
101,208 | 3.97055 | 0.84279 | 0.8259 | 2.8825 | 84.09 | -0.2582 | 0.0303 | 0.2885 | 1,524.1301 | 0.193291 | -404.361866 | -404.351965 | -404.35102 | -404.397309 | 36.445 | CCC(C)C1CC(=N)O1 | CCC(C)C1CC(=N)O1 | true | CCC(C)C1CC(C)C1 | N=C1CCO1 | 127.187 | 36.6717 | 1.79867 | 2 | 1 |
65,694 | 2.60296 | 1.20469 | 1.05573 | 6.5524 | 74.25 | -0.2646 | 0.0079 | 0.2725 | 1,189.2036 | 0.134873 | -418.037225 | -418.027986 | -418.027042 | -418.0716 | 33.248 | CC1(CC1C#N)NC=O | CC1(NC=O)CC1C#N | false | CCCC1(C)CC1CC | C1CC1 | 124.143 | 31.3247 | 0.03458 | 2 | 1 |
36,835 | 3.78735 | 0.76083 | 0.69659 | 1.7875 | 81.8 | -0.2402 | 0.0192 | 0.2594 | 1,630.0173 | 0.146459 | -401.852349 | -401.843244 | -401.8423 | -401.888574 | 32.14 | C(C#CC1CO1)N1CC1 | C(#CC1CO1)CN1CC1 | false | C(CC1CC1)CC1CC1 | C(#CC1CO1)CN1CC1 | 123.155 | 33.956 | -0.2958 | 2 | 0 |
64,124 | 3.45618 | 0.99748 | 0.96392 | 0.9859 | 84.87 | -0.2468 | 0.0511 | 0.2979 | 1,344.3695 | 0.180764 | -387.075623 | -387.066044 | -387.0651 | -387.109988 | 36.664 | CC1(C)CC(CO1)C#C | C#CC1COC(C)(C)C1 | false | CCC1CCC(C)(C)C1 | C1CCOC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
26,571 | 2.37142 | 1.90088 | 1.05512 | 3.8069 | 74.46 | -0.1801 | -0.0041 | 0.176 | 1,052.3469 | 0.114486 | -453.991477 | -453.983741 | -453.982797 | -454.023254 | 30.446 | OC1=C(O)C(=N)C=CN1 | N=c1cc[nH]c(O)c1O | false | CC1CCCC(C)C1C | N=c1cc[nH]cc1 | 126.115 | 29.977 | -0.09463 | 3 | 4 |
24,133 | 5.11259 | 1.00414 | 0.88542 | 2.1648 | 74.88 | -0.2385 | 0.0014 | 0.2399 | 1,296.045 | 0.137447 | -418.0009 | -417.993179 | -417.992235 | -418.034384 | 28.348 | C(N1CC1)C1=NC=CO1 | c1coc(CN2CC2)n1 | false | C1CCC(CC2CC2)C1 | c1coc(CN2CC2)n1 | 124.143 | 31.78 | 0.4902 | 3 | 0 |
34,425 | 3.09005 | 1.7327 | 1.29239 | 1.6804 | 82.5 | -0.2286 | 0.0281 | 0.2567 | 994.4054 | 0.149071 | -364.719014 | -364.711858 | -364.710914 | -364.750239 | 29.463 | C#CC12CCC3C1CN23 | C#CC12CCC3C1CN32 | false | CCC12CCC3C1CC32 | C1CC2C3CN2C13 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
8,289 | 7.20618 | 0.92348 | 0.90665 | 4.3728 | 63.08 | -0.2723 | 0.0072 | 0.2794 | 1,245.3204 | 0.129073 | -420.880608 | -420.872508 | -420.871563 | -420.914432 | 28.747 | OC1CC(C1)OC=O | O=COC1CC(O)C1 | false | CCCC1CC(C)C1 | C1CCC1 | 116.116 | 26.1778 | -0.3173 | 3 | 1 |
30,856 | 2.8688 | 1.22615 | 0.91168 | 1.9188 | 76.84 | -0.186 | 0.0372 | 0.2232 | 1,300.7667 | 0.147965 | -435.30362 | -435.293996 | -435.293052 | -435.339072 | 34.256 | CNC1=C(O)N=C(C)N1 | CNc1[nH]c(C)nc1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 127.147 | 34.5362 | 0.46542 | 3 | 3 |
119,736 | 3.19991 | 1.11672 | 0.97975 | 2.3961 | 75.57 | -0.2212 | 0.0709 | 0.2921 | 1,291.6371 | 0.170565 | -440.218292 | -440.209351 | -440.208407 | -440.252589 | 32.718 | COCC12CNC1CO2 | COCC12CNC1CO2 | true | CCCC12CCC1CC2 | C1OC2CNC12 | 129.159 | 32.3497 | -0.6264 | 3 | 1 |
99,929 | 3.67785 | 0.70825 | 0.68447 | 1.4537 | 94.53 | -0.2406 | -0.0104 | 0.2302 | 1,701.2616 | 0.155071 | -385.838822 | -385.827954 | -385.82701 | -385.874564 | 39.346 | CC(C)(CO)C#CC#C | C#CC#CC(C)(C)CO | false | CCCCC(C)(C)CC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
97,921 | 4.25221 | 0.55527 | 0.52075 | 2.5866 | 77.3 | -0.255 | 0.0257 | 0.2807 | 2,086.6264 | 0.156528 | -460.11623 | -460.10533 | -460.104386 | -460.154567 | 37.616 | OCC#CCC(O)CO | OCC#CCC(O)CO | true | CCCCCC(C)CC | 130.143 | 32.5714 | -1.2746 | 3 | 3 | |
44,949 | 2.39689 | 1.71406 | 1.49812 | 2.8705 | 80.43 | -0.2303 | -0.0106 | 0.2197 | 1,011.7849 | 0.18642 | -387.147394 | -387.140098 | -387.139154 | -387.178823 | 30.379 | O=C1CC2CC1CCC2 | O=C1CC2CCCC1C2 | false | CC1CC2CCCC1C2 | O=C1CC2CCCC1C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
114,327 | 2.26825 | 1.35728 | 1.21022 | 1.7903 | 83.6 | -0.226 | 0.0801 | 0.3062 | 1,213.9581 | 0.192178 | -404.295224 | -404.285314 | -404.28437 | -404.329714 | 36.62 | COC1CC2N(C)C12C | COC1CC2N(C)C12C | true | CCC1CC2C(C)C12C | C1CC2NC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
57,605 | 3.38609 | 0.997 | 0.94706 | 1.1555 | 88.33 | -0.2295 | 0.0538 | 0.2833 | 1,359.1222 | 0.190814 | -367.151317 | -367.140978 | -367.140033 | -367.186491 | 39.171 | CC(C)(CC#C)N1CC1 | C#CCC(C)(C)N1CC1 | false | CCCC(C)(C)C1CC1 | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
42,859 | 2.46203 | 1.7926 | 1.55333 | 2.712 | 78.61 | -0.2092 | -0.0475 | 0.1617 | 943.4691 | 0.138274 | -384.701605 | -384.69455 | -384.693605 | -384.73294 | 28.209 | O=C1C2CC1C=CC=C2 | O=C1C2C=CC=CC1C2 | false | CC1C2CCCCC1C2 | O=C1C2C=CC=CC1C2 | 120.151 | 34.884 | 1.3176 | 1 | 0 |
84,110 | 2.53995 | 1.46591 | 1.11395 | 1.7089 | 84.39 | -0.2314 | 0.0115 | 0.243 | 1,201.3622 | 0.180938 | -387.099724 | -387.09043 | -387.089486 | -387.133117 | 35.546 | CC1C=C(C)C2OC12C | CC1=CC(C)C2(C)OC12 | false | CC1CC(C)C2(C)CC12 | C1=CC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
52,188 | 3.87063 | 0.74761 | 0.66401 | 2.0935 | 76.7 | -0.2697 | 0.014 | 0.2837 | 1,634.2016 | 0.135357 | -418.001408 | -417.992082 | -417.991138 | -418.03771 | 31.945 | N=COCC1CC1C#N | N#CC1CC1COC=N | false | CCCCC1CC1CC | C1CC1 | 124.143 | 31.9457 | 0.76975 | 3 | 1 |
61,096 | 2.36192 | 1.23369 | 1.02017 | 0.3484 | 85.65 | -0.2587 | 0.0244 | 0.2831 | 1,235.2676 | 0.130536 | -347.44767 | -347.437427 | -347.436482 | -347.482349 | 38.061 | CC(CC#C)(C#C)C#C | C#CCC(C)(C#C)C#C | false | CCCC(C)(CC)CC | 116.163 | 39.223 | 1.2824 | 0 | 0 | |
50,570 | 3.0869 | 1.56235 | 1.41887 | 3.5036 | 67.53 | -0.2386 | -0.0232 | 0.2154 | 960.7525 | 0.136494 | -458.942066 | -458.934768 | -458.933824 | -458.974012 | 28.012 | O=CC1OCC2CC1O2 | O=CC1OCC2CC1O2 | true | CCC1CCC2CC1C2 | C1OCC2CC1O2 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
126,473 | 5.20248 | 0.87177 | 0.78952 | 1.9132 | 76.57 | -0.2248 | 0.0143 | 0.2391 | 1,485.2394 | 0.146734 | -439.083927 | -439.074749 | -439.073805 | -439.118755 | 32.445 | CCC1=NOC(OC)=C1 | CCc1cc(OC)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 127.143 | 32.433 | 1.2456 | 3 | 0 |
55,240 | 3.09473 | 1.28474 | 1.04326 | 0.6347 | 64.34 | -0.257 | 0.0004 | 0.2574 | 1,126.0755 | 0.12518 | -475.109154 | -475.100907 | -475.099963 | -475.142894 | 30.28 | NC(=O)C1CCC(=O)O1 | NC(=O)C1CCC(=O)O1 | true | CC1CCC(C(C)C)C1 | O=C1CCCO1 | 129.115 | 28.3084 | -0.8227 | 3 | 1 |
26,427 | 3.38514 | 1.06263 | 0.97159 | 2.3132 | 72.05 | -0.2412 | -0.0374 | 0.2038 | 1,233.7245 | 0.123777 | -437.926166 | -437.917693 | -437.916749 | -437.960638 | 29.604 | CC(C=O)C1=CN=CO1 | CC(C=O)c1cnco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 125.127 | 30.982 | 0.977 | 3 | 0 |
53,199 | 4.01432 | 0.98368 | 0.88925 | 2.1513 | 81.04 | -0.2456 | -0.0016 | 0.244 | 1,346.621 | 0.136355 | -380.822481 | -380.814024 | -380.81308 | -380.85737 | 30.297 | CC#CC1N=CN2CC12 | CC#CC1N=CN2CC12 | true | CCCC1CCC2CC12 | C1=NCC2CN12 | 120.155 | 36.224 | 0.1044 | 2 | 0 |
22,915 | 1.97494 | 1.57495 | 1.03132 | 0.6404 | 84.7 | -0.2381 | 0.0106 | 0.2487 | 1,253.9571 | 0.19396 | -404.337603 | -404.328002 | -404.327057 | -404.371677 | 36.722 | CC1CCC(C)C1=NO | CC1CCC(C)C1=NO | true | CCC1C(C)CCC1C | N=C1CCCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
62,118 | 2.8845 | 0.85833 | 0.71574 | 2.2116 | 76.31 | -0.2447 | -0.0348 | 0.2099 | 1,583.8532 | 0.168105 | -440.252145 | -440.241945 | -440.241001 | -440.289078 | 35.243 | CC(OCC=O)C1CN1 | CC(OCC=O)C1CN1 | true | CCCCC(C)C1CC1 | C1CN1 | 129.159 | 33.2687 | -0.4378 | 3 | 1 |
51,695 | 3.28298 | 1.0685 | 0.91757 | 3.732 | 67.36 | -0.277 | -0.0004 | 0.2766 | 1,267.5437 | 0.12452 | -475.072235 | -475.064015 | -475.063071 | -475.106336 | 29.193 | N=COC1CCC(=O)O1 | N=COC1CCC(=O)O1 | true | CCCC1CCC(C)C1 | O=C1CCCO1 | 129.115 | 28.9827 | 0.27317 | 4 | 1 |
8,034 | 3.46432 | 1.83708 | 1.49444 | 1.7188 | 74.42 | -0.2353 | 0.0796 | 0.3148 | 941.0832 | 0.176641 | -348.982744 | -348.974665 | -348.973721 | -349.015069 | 31.048 | CC1CC2(C)OCC12 | CC1CC2(C)OCC12 | true | CC1CC2(C)CCC12 | C1CC2OCC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
54,008 | 2.04728 | 1.5825 | 1.00381 | 4.1036 | 81.81 | -0.241 | -0.0223 | 0.2187 | 1,220.4593 | 0.158666 | -415.396167 | -415.386313 | -415.385369 | -415.431358 | 35.554 | CC(=N)N(C=N)C(C)=N | CC(=N)N(C=N)C(C)=N | true | CCC(C(C)C)C(C)C | 126.163 | 37.4241 | 0.88981 | 3 | 3 | |
76,743 | 2.01085 | 1.78062 | 1.15296 | 1.0491 | 71.6 | -0.2245 | 0.064 | 0.2884 | 1,108.6718 | 0.15606 | -460.120773 | -460.110896 | -460.109951 | -460.154953 | 36.85 | CC1C(O)C2(O)CC12O | CC1C(O)C2(O)CC12O | true | CC1C(C)C2(C)CC12C | C1CC2CC12 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
27,384 | 2.05372 | 1.81337 | 0.96391 | 6.76 | 68.99 | -0.2196 | -0.009 | 0.2106 | 1,122.585 | 0.101425 | -473.878416 | -473.870572 | -473.869628 | -473.910567 | 29.988 | NC1=CC(=O)C=C(O)O1 | Nc1cc(=O)cc(O)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccocc1 | 127.099 | 31.0552 | -0.0724 | 4 | 2 |
14,847 | 2.92746 | 1.7294 | 1.24026 | 5 | 69.14 | -0.2644 | 0.0322 | 0.2967 | 1,003.6954 | 0.141934 | -363.855482 | -363.847241 | -363.846297 | -363.888631 | 29.222 | COC1CCC1C#N | COC1CCC1C#N | true | CCC1CCC1CC | C1CCC1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
53,661 | 4.66113 | 0.59374 | 0.5682 | 1.8033 | 88.42 | -0.2414 | 0.0615 | 0.3029 | 2,024.1003 | 0.179333 | -387.055948 | -387.045086 | -387.044142 | -387.094048 | 37.714 | CC#CCCC1(C)CO1 | CC#CCCC1(C)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
52,370 | 5.9594 | 0.59682 | 0.55189 | 2.6313 | 71.18 | -0.2646 | -0.0504 | 0.2142 | 1,860.5054 | 0.108502 | -457.757487 | -457.747767 | -457.746823 | -457.794146 | 32.323 | O=CCCOC(=O)C#C | C#CC(=O)OCCC=O | false | CCCCCC(C)CC | 126.111 | 30.473 | -0.2482 | 3 | 0 | |
10,533 | 2.80733 | 1.39729 | 1.09033 | 2.1791 | 67.2 | -0.2482 | 0.0634 | 0.3116 | 1,128.2916 | 0.165155 | -402.159601 | -402.150527 | -402.149583 | -402.19363 | 32.906 | OCCC1(CO)CN1 | OCCC1(CO)CN1 | true | CCCC1(CC)CC1 | C1CN1 | 117.148 | 29.5223 | -1.2969 | 3 | 3 |
1,265 | 8.07402 | 1.09087 | 0.97319 | 5.3628 | 56.69 | -0.263 | -0.0392 | 0.2238 | 1,111.0895 | 0.089488 | -360.501473 | -360.493727 | -360.492782 | -360.534734 | 25.671 | [NH3+]CC#CC([O-])=O | [NH3+]CC#CC(=O)[O-] | false | CCCCC(C)C | 99.089 | 20.5381 | -3.0184 | 2 | 1 | |
40,744 | 4.13927 | 1.08842 | 0.96548 | 2.0116 | 80.16 | -0.2148 | 0.0747 | 0.2894 | 1,266.6057 | 0.171474 | -403.07481 | -403.066853 | -403.065908 | -403.107826 | 30.739 | C1CC1N1CC2OCC12 | C1CC1N1CC2OCC21 | false | C1CC2C1CC2C1CC1 | C1CC1N1CC2OCC21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
1,484 | 3.11831 | 1.99408 | 1.42419 | 3.6266 | 65.37 | -0.2483 | 0.0344 | 0.2828 | 915.0703 | 0.158888 | -327.016183 | -327.007455 | -327.006511 | -327.050161 | 30.371 | CCC(C)NC=O | CCC(C)NC=O | true | CCCC(C)CC | 101.149 | 28.9527 | 0.5309 | 1 | 1 | |
93,225 | 2.68427 | 1.31124 | 0.93003 | 2.8107 | 76.69 | -0.2576 | 0.0173 | 0.2749 | 1,262.7512 | 0.171615 | -440.305117 | -440.296133 | -440.295188 | -440.338743 | 34.126 | CC1CC(O)COC1=N | CC1CC(O)COC1=N | true | CC1CCC(C)C(C)C1 | N=C1CCCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
113,462 | 4.43949 | 0.9403 | 0.93033 | 0.6525 | 75.96 | -0.252 | 0.075 | 0.327 | 1,349.8566 | 0.157467 | -422.965935 | -422.957399 | -422.956455 | -422.999465 | 32.193 | CCC1OC11CC2OC12 | CCC1OC12CC1OC12 | false | CCC1CC12CC1CC12 | C1OC12CC1OC12 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
69,386 | 3.44646 | 1.17626 | 0.99928 | 4.1362 | 76.93 | -0.2472 | -0.0565 | 0.1907 | 1,184.8786 | 0.135255 | -421.833736 | -421.825696 | -421.824752 | -421.866235 | 30.934 | OC12CC1C(C=O)=CC2 | O=CC1=CCC2(O)CC12 | false | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
83,023 | 1.93263 | 1.64252 | 1.40274 | 0.2597 | 91.31 | -0.2145 | 0.0314 | 0.2458 | 1,149.9337 | 0.205291 | -351.172286 | -351.162818 | -351.161874 | -351.205624 | 36.904 | CC1C2CC=C(C)C12C | CC1=CCC2C(C)C12C | false | CC1CCC2C(C)C12C | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
33,547 | 2.49548 | 1.48951 | 1.18728 | 3.6842 | 76.56 | -0.2385 | 0.0198 | 0.2582 | 1,100.875 | 0.148479 | -398.076529 | -398.068091 | -398.067147 | -398.109925 | 31.292 | N#CC1(CNC1)N1CC1 | N#CC1(N2CC2)CNC1 | false | CCC1(C2CC2)CCC1 | C1NCC1N1CC1 | 123.159 | 32.7867 | -0.83242 | 3 | 1 |
5,382 | 4.85184 | 1.53767 | 1.26724 | 0.6077 | 73.36 | -0.2433 | -0.0467 | 0.1966 | 971.3664 | 0.13284 | -342.841304 | -342.83421 | -342.833266 | -342.873311 | 26.001 | CCC1=CN=CC=N1 | CCc1cnccn1 | false | CCC1CCCCC1 | c1cnccn1 | 108.144 | 31.41 | 1.039 | 2 | 0 |
59,452 | 2.79829 | 1.14074 | 0.90076 | 4.9889 | 72.52 | -0.2299 | 0.028 | 0.2579 | 1,310.944 | 0.158896 | -456.347879 | -456.338295 | -456.337351 | -456.382597 | 35.664 | CC(O)C1NC1C(N)=O | CC(O)C1NC1C(N)=O | true | CC(C)C1CC1C(C)C | C1CN1 | 130.147 | 31.5869 | -1.8071 | 3 | 3 |
44,695 | 3.32743 | 1.40998 | 1.1717 | 5.6254 | 67.17 | -0.2479 | 0.0035 | 0.2514 | 1,030.5258 | 0.114025 | -453.976944 | -453.969538 | -453.968593 | -454.009699 | 27.605 | N=C1NC2CC(=O)OC12 | N=C1NC2CC(=O)OC12 | true | CC1CC2CC(C)C2C1 | N=C1NC2CC(=O)OC12 | 126.115 | 29.1474 | -0.74903 | 3 | 2 |
111,975 | 2.26405 | 1.29993 | 1.05264 | 1.6802 | 86.69 | -0.2501 | 0.01 | 0.2601 | 1,293.3023 | 0.205928 | -388.306374 | -388.296655 | -388.295711 | -388.340615 | 37.293 | CCC1C=CC(O)C1C | CCC1C=CC(O)C1C | true | CCC1CCC(C)C1C | C1=CCCC1 | 126.199 | 38.0918 | 1.5794 | 1 | 1 |
39,633 | 3.92524 | 1.11812 | 1.06693 | 1.6399 | 78.22 | -0.2306 | 0.0704 | 0.3011 | 1,196.1542 | 0.172768 | -403.038945 | -403.031163 | -403.030218 | -403.072633 | 29.513 | C1OCC1C12CN(C1)C2 | C1OCC1C12CN(C1)C2 | true | C1CC(C23CC(C2)C3)C1 | C1OCC1C12CN(C1)C2 | 125.171 | 33.182 | -0.0516 | 2 | 0 |
105,077 | 3.06839 | 1.09576 | 0.92211 | 1.5227 | 85.73 | -0.2429 | 0.0732 | 0.3161 | 1,372.0563 | 0.204758 | -388.25675 | -388.246856 | -388.245912 | -388.291731 | 37.881 | CCC1(CC1)C1CC1O | CCC1(C2CC2O)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
125,851 | 4.77474 | 1.28198 | 1.18374 | 3.8204 | 74.08 | -0.2521 | -0.0126 | 0.2395 | 1,058.9751 | 0.126734 | -396.8835 | -396.87664 | -396.875695 | -396.914756 | 26.567 | CC1C2C1C1=NC=NN21 | CC1C2c3ncnn3C12 | false | CC1C2C3CCCC3C12 | c1nc2n(n1)C1CC21 | 121.143 | 30.964 | 0.5661 | 3 | 0 |
64,793 | 2.49006 | 1.22181 | 0.96023 | 2.7438 | 82.09 | -0.2546 | -0.0586 | 0.196 | 1,279.3014 | 0.15629 | -385.85925 | -385.849501 | -385.848556 | -385.894894 | 35.726 | CC1(CC(=O)C#C)CC1 | C#CC(=O)CC1(C)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
14,878 | 3.48223 | 1.33583 | 1.06419 | 1.3116 | 71.66 | -0.2441 | 0.0779 | 0.322 | 1,155.9088 | 0.176097 | -386.111577 | -386.102485 | -386.101541 | -386.145517 | 32.658 | COC1CCC1CO | COC1CCC1CO | true | CCC1CCC1CC | C1CCC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
36,113 | 3.78635 | 1.14454 | 1.04369 | 5.5185 | 72.71 | -0.2168 | 0.0215 | 0.2384 | 1,148.6722 | 0.124413 | -396.82434 | -396.816736 | -396.815791 | -396.856979 | 29.209 | N#CCC12NC1C1NC21 | N#CCC12NC1C1NC12 | false | CCCC12CC1C1CC12 | N1C2C1C1NC21 | 121.143 | 30.5964 | -1.03532 | 3 | 2 |
24,944 | 4.92526 | 1.32295 | 1.04959 | 3.4429 | 67.97 | -0.1997 | -0.0041 | 0.1956 | 1,048.7211 | 0.103292 | -436.748066 | -436.741336 | -436.740392 | -436.779192 | 26.325 | O=C1CC2=C(NC=C2)O1 | O=C1Cc2cc[nH]c2O1 | false | CC1CC2CCCC2C1 | O=C1Cc2cc[nH]c2O1 | 123.111 | 30.1317 | 0.4762 | 2 | 1 |
107,931 | 3.73788 | 1.16215 | 1.06032 | 1.4696 | 82.99 | -0.2369 | 0.0693 | 0.3061 | 1,224.8257 | 0.182187 | -387.04077 | -387.032042 | -387.031098 | -387.073849 | 34.102 | CC12CC3(CO)CC1C23 | CC12CC3(CO)CC1C32 | false | CCC12CC3C1C3(C)C2 | C1C2CC3C1C23 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
123,116 | 6.88263 | 0.48091 | 0.45589 | 1.2473 | 77.88 | -0.258 | 0.0179 | 0.2759 | 2,386.2838 | 0.179052 | -461.392046 | -461.380713 | -461.379769 | -461.431054 | 37.293 | COCCCOC(C)=O | COCCCOC(C)=O | true | CCCCCCC(C)C | 132.159 | 33.126 | 0.586 | 3 | 0 | |
40,296 | 2.50958 | 1.54587 | 1.16713 | 2.3546 | 78.11 | -0.2445 | 0.0703 | 0.3148 | 1,130.5338 | 0.184165 | -424.206322 | -424.19797 | -424.197026 | -424.239517 | 32.266 | C1OC11CCCCOC1 | C1CCC2(COC1)CO2 | false | C1CCCC2(CC1)CC2 | C1CCC2(COC1)CO2 | 128.171 | 33.353 | 0.9559 | 2 | 0 |
63,299 | 2.18665 | 1.48661 | 1.10339 | 6.0813 | 74.76 | -0.2543 | -0.0354 | 0.2189 | 1,161.0168 | 0.145284 | -439.140234 | -439.130969 | -439.130025 | -439.174233 | 33.739 | CC1(C)CC(=O)N1C=O | CC1(C)CC(=O)N1C=O | true | CCC1C(C)CC1(C)C | O=C1CCN1 | 127.143 | 31.606 | 0.1537 | 2 | 0 |
70,511 | 2.35603 | 1.95149 | 1.25037 | 3.1277 | 78.89 | -0.2323 | -0.0518 | 0.1805 | 1,023.8291 | 0.148191 | -401.958474 | -401.950519 | -401.949574 | -401.990693 | 30.908 | CC12CN1CC=CC2=O | CC12CN1CC=CC2=O | true | CC1CCCC2CC12C | O=C1C=CCN2CC12 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
11,693 | 5.16358 | 1.56731 | 1.371 | 3.804 | 57 | -0.3031 | -0.0415 | 0.2616 | 839.9038 | 0.072025 | -397.398704 | -397.392401 | -397.391457 | -397.42935 | 23.093 | O=C1OC2(CC12)C#N | N#CC12CC1C(=O)O2 | false | CCC12CC(C)C1C2 | O=C1OC2CC12 | 109.084 | 22.543 | -0.17452 | 3 | 0 |
11,431 | 4.04965 | 1.63781 | 1.30724 | 3.6798 | 59.17 | -0.2561 | 0.0546 | 0.3108 | 933.4147 | 0.119324 | -436.951039 | -436.943569 | -436.942625 | -436.983419 | 26.394 | COC1COC(=N)O1 | COC1COC(=N)O1 | true | CCC1CCC(C)C1 | N=C1OCCO1 | 117.104 | 25.5607 | -0.05953 | 4 | 1 |
9,978 | 2.66258 | 1.57711 | 1.04022 | 3.7015 | 59.58 | -0.3042 | -0.075 | 0.2293 | 1,032.7939 | 0.08217 | -377.549596 | -377.541524 | -377.540579 | -377.583211 | 26.71 | O=CC(CC#N)C#N | N#CCC(C#N)C=O | false | CCCC(CC)CC | 108.1 | 25.397 | 0.23876 | 3 | 0 | |
23,886 | 2.66969 | 1.78761 | 1.365 | 1.186 | 43.07 | -0.274 | 0.0573 | 0.3313 | 880.3893 | 0.090655 | -567.234782 | -567.226629 | -567.225685 | -567.267724 | 28.989 | OCC(O)C(F)(F)F | OCC(O)C(F)(F)F | true | CCC(C)C(C)(C)C | 130.065 | 19.1476 | -0.0981 | 2 | 2 | |
86,937 | 2.54585 | 1.11197 | 1.03423 | 3.9625 | 78.02 | -0.2555 | 0.0136 | 0.269 | 1,288.2758 | 0.169754 | -440.26934 | -440.25979 | -440.258846 | -440.304348 | 34.929 | CC1C(O)CC1OC=N | CC1C(O)CC1OC=N | true | CCCC1CC(C)C1C | C1CCC1 | 129.159 | 33.4445 | 0.37937 | 3 | 2 |
133,217 | 2.45887 | 1.74713 | 1.02782 | 1.8256 | 64.72 | -0.2613 | -0.0734 | 0.1879 | 1,048.5758 | 0.087412 | -497.83794 | -497.830342 | -497.829398 | -497.870232 | 27.845 | CC1=NOC=C(F)C1=O | Cc1nocc(F)c1=O | false | CC1CCCC(C)C1C | O=c1cconc1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
492 | 27.62689 | 1.33139 | 1.32381 | 2.3737 | 48.1 | -0.2894 | -0.0927 | 0.1966 | 801.4852 | 0.0471 | -303.940271 | -303.933923 | -303.932979 | -303.970909 | 19.025 | O=CC#CC=O | O=CC#CC=O | true | CCCCCC | 82.058 | 19.904 | -0.6124 | 2 | 0 | |
62,516 | 2.08588 | 1.51382 | 1.12574 | 5.8946 | 75.35 | -0.2697 | -0.017 | 0.2527 | 1,144.1464 | 0.133394 | -418.020024 | -418.010529 | -418.009585 | -418.054213 | 33.759 | CC1(C)C(C#N)N1C=O | CC1(C)C(C#N)N1C=O | true | CCC1C(CC)C1(C)C | C1CN1 | 124.143 | 31.383 | 0.12918 | 2 | 0 |
4,576 | 5.82423 | 1.54504 | 1.23176 | 3.1912 | 72.28 | -0.2195 | -0.0296 | 0.19 | 954.7339 | 0.120519 | -358.904605 | -358.897157 | -358.896213 | -358.937079 | 27.305 | CC1=NC=C(N)C=N1 | Cc1ncc(N)cn1 | false | CC1CCC(C)CC1 | c1cncnc1 | 109.132 | 31.1814 | 0.36722 | 3 | 1 |
12,607 | 3.21994 | 2.26204 | 1.35385 | 2.9742 | 64.65 | -0.2415 | 0.0029 | 0.2443 | 865.1793 | 0.12082 | -396.042576 | -396.035026 | -396.034082 | -396.074471 | 27.343 | CN1C(=N)NCC1=O | CN1C(=N)NCC1=O | true | CC1CCC(C)C1C | N=C1NCC(=O)N1 | 113.12 | 28.4994 | -1.01723 | 2 | 2 |
77,028 | 2.34008 | 1.25016 | 0.9765 | 3.9324 | 74.83 | -0.2656 | 0.0215 | 0.2872 | 1,223.9306 | 0.12215 | -400.707906 | -400.698608 | -400.697664 | -400.742665 | 33.435 | OC1C(CC#C)C1C#N | C#CCC1C(O)C1C#N | false | CCCC1C(C)C1CC | C1CC1 | 121.139 | 32.0498 | 0.14018 | 2 | 1 |
102,163 | 2.31075 | 1.04162 | 0.88207 | 3.4601 | 80.27 | -0.2476 | 0.0464 | 0.294 | 1,411.8957 | 0.179549 | -424.187765 | -424.176992 | -424.176048 | -424.223527 | 39.698 | CC(O)C(CO)CC#C | C#CCC(CO)C(C)O | false | CCCC(CC)C(C)C | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
99,704 | 2.38467 | 0.93614 | 0.70087 | 2.1941 | 84.45 | -0.2443 | 0.0505 | 0.2949 | 1,629.3824 | 0.169842 | -403.090615 | -403.08023 | -403.079286 | -403.12771 | 36.418 | CC#CC(CO)C1CN1 | CC#CC(CO)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 125.171 | 35.8165 | -0.41 | 2 | 2 |
462 | 6.66135 | 3.16539 | 2.35961 | 0.1605 | 61.66 | -0.2341 | 0.03 | 0.2642 | 589.2794 | 0.144442 | -234.516409 | -234.510406 | -234.509462 | -234.545692 | 22.655 | CC1CCC=C1 | CC1C=CCC1 | false | CC1CCCC1 | C1=CCCC1 | 82.146 | 27.538 | 1.9725 | 0 | 0 |
89,491 | 2.72078 | 1.50026 | 1.32533 | 1.4917 | 76.56 | -0.2457 | 0.0704 | 0.316 | 1,058.4886 | 0.184777 | -424.245993 | -424.237907 | -424.236963 | -424.277999 | 33.297 | OC1CC2(O)CCC1C2 | OC1CC2(O)CCC1C2 | true | CC1CC2(C)CCC1C2 | C1CC2CCC1C2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
19,846 | 3.30185 | 2.48999 | 1.76651 | 3.0739 | 66.66 | -0.2402 | 0.0679 | 0.3081 | 776.8453 | 0.145285 | -363.826702 | -363.820497 | -363.819553 | -363.856742 | 25.316 | C1CC2OC2C2NC12 | C1CC2OC2C2NC12 | true | C1CC2CC2C2CC12 | C1CC2OC2C2NC12 | 111.144 | 28.6067 | -0.112 | 2 | 1 |
21,202 | 7.14114 | 1.32818 | 1.14078 | 2.3499 | 65.44 | -0.217 | -0.0105 | 0.2064 | 1,032.8168 | 0.120298 | -392.147985 | -392.140063 | -392.139119 | -392.180619 | 27.193 | CNC1=NN(C)N=N1 | CNc1nnn(C)n1 | false | CCC1CCC(C)C1 | c1nn[nH]n1 | 113.124 | 28.3447 | -0.7482 | 5 | 1 |
63,147 | 2.3504 | 2.01782 | 1.587 | 1.6012 | 68.9 | -0.2482 | 0.0761 | 0.3243 | 930.906 | 0.160777 | -460.167631 | -460.160017 | -460.159073 | -460.199136 | 30.955 | CC1(O)C2COC1OC2 | CC1(O)C2COC1OC2 | true | CC1(C)C2CCC1CC2 | C1OC2CC1CO2 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
133,661 | 3.18321 | 0.72007 | 0.67399 | 2.2538 | 68.44 | -0.3258 | 0.0757 | 0.4015 | 1,702.015 | 0.165726 | -534.68044 | -534.670309 | -534.669365 | -534.716605 | 36.468 | CC(C)CCC(F)(F)F | CC(C)CCC(F)(F)F | true | CC(C)CCC(C)(C)C | 140.148 | 30.127 | 2.9849 | 0 | 0 | |
103,516 | 2.80208 | 1.38416 | 1.32538 | 1.8738 | 80.21 | -0.2309 | 0.0056 | 0.2364 | 1,099.0847 | 0.170398 | -403.110425 | -403.101635 | -403.100691 | -403.144041 | 33.689 | COC1(C)C=CC2NC12 | COC1(C)C=CC2NC21 | false | CCC1(C)CCC2CC21 | C1=CC2NC2C1 | 125.171 | 35.2657 | 0.3017 | 2 | 1 |
30,750 | 3.00872 | 1.27125 | 0.94941 | 1.4071 | 76.77 | -0.1691 | 0.0581 | 0.2272 | 1,239.617 | 0.147956 | -435.270405 | -435.260473 | -435.259528 | -435.305432 | 35.754 | COC1=C(N)C(N)=CN1 | COc1[nH]cc(N)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 127.147 | 36.1695 | 0.1877 | 3 | 3 |
118,508 | 2.05564 | 1.35411 | 1.118 | 1.6291 | 78.54 | -0.222 | 0.0773 | 0.2993 | 1,243.9324 | 0.193399 | -441.426079 | -441.416027 | -441.415082 | -441.461511 | 36.573 | COCC(CO)N1CC1 | COCC(CO)N1CC1 | true | CCCC(CC)C1CC1 | C1CN1 | 131.175 | 34.3228 | -0.6907 | 3 | 1 |
54,975 | 3.02071 | 1.16283 | 0.99113 | 3.7023 | 67.94 | -0.2493 | -0.037 | 0.2123 | 1,191.617 | 0.122159 | -475.058075 | -475.049048 | -475.048104 | -475.091957 | 33.09 | NC(=O)C1CC1(O)C=O | NC(=O)C1CC1(O)C=O | true | CCC1(C)CC1C(C)C | C1CC1 | 129.115 | 28.3152 | -1.5784 | 3 | 2 |
39,731 | 3.2978 | 1.671 | 1.63809 | 2.6478 | 73.63 | -0.2437 | 0.087 | 0.3307 | 905.6508 | 0.150882 | -401.918238 | -401.911892 | -401.910947 | -401.948681 | 26.802 | C1OC11C2C3CC1CN23 | C1C2C3N2CC1C31CO1 | false | C1C2C3CC1C1(CC1)C23 | C1C2C3N2CC1C31CO1 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
8,110 | 2.98068 | 1.91995 | 1.46222 | 1.428 | 67.87 | -0.2408 | 0.0701 | 0.3109 | 912.1478 | 0.152605 | -384.902748 | -384.894447 | -384.893502 | -384.934803 | 31.773 | CC1C2C(O)CC12O | CC1C2C(O)CC12O | true | CC1CC2(C)C(C)C12 | C1CC2CC12 | 114.144 | 28.2276 | -0.252 | 2 | 2 |
133,403 | 2.02061 | 0.99273 | 0.71931 | 1.013 | 51.26 | -0.2559 | -0.0877 | 0.1682 | 1,413.9003 | 0.046918 | -549.898227 | -549.887514 | -549.88657 | -549.940209 | 31.09 | OC1=C(F)C(=O)N=NO1 | O=c1nnoc(O)c1F | false | CC1CCCC(C)C1C | O=c1cconn1 | 132.05 | 22.1908 | -0.7255 | 5 | 1 |
86,349 | 2.55249 | 1.12376 | 0.93482 | 4.0949 | 85.73 | -0.2939 | 0.0396 | 0.3335 | 1,351.21 | 0.193935 | -367.228079 | -367.218295 | -367.21735 | -367.262857 | 36.415 | CC1CC(C)C1CC#N | CC1CC(C)C1CC#N | true | CCCC1C(C)CC1C | C1CCC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
55,127 | 2.65396 | 1.33592 | 1.22368 | 3.2531 | 71.96 | -0.2347 | 0.0277 | 0.2624 | 1,108.6159 | 0.146978 | -439.091665 | -439.082966 | -439.082022 | -439.12523 | 32.937 | CC12OC1CC2C(N)=O | CC12OC1CC2C(N)=O | true | CC(C)C1CC2CC21C | C1CC2OC12 | 127.143 | 30.5794 | -0.3509 | 2 | 1 |
108,529 | 2.74341 | 1.60243 | 1.22903 | 1.6308 | 85.29 | -0.2256 | 0.0856 | 0.3112 | 1,111.6005 | 0.19636 | -367.161714 | -367.153809 | -367.152865 | -367.194029 | 32.045 | CCC12CCN3C1CC23 | CCC12CCN3C1CC32 | false | CCC12CCC3C1CC32 | C1CN2C3CC2C13 | 123.199 | 36.24 | 1.243 | 1 | 0 |
18,326 | 3.39633 | 2.18993 | 1.58854 | 1.743 | 63.6 | -0.2415 | -0.0248 | 0.2167 | 812.2587 | 0.131971 | -383.752751 | -383.746154 | -383.74521 | -383.783742 | 25.153 | O=C1CCC2OCC12 | O=C1CCC2OCC12 | true | CC1CCC2CCC12 | O=C1CCC2OCC12 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
129,567 | 3.38886 | 1.1147 | 1.03752 | 2.7252 | 67.06 | -0.2731 | -0.0263 | 0.2468 | 1,153.6219 | 0.104108 | -429.049687 | -429.041772 | -429.040828 | -429.083488 | 27.962 | NC(C#N)C1=NNN=C1 | N#CC(N)c1cn[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 123.119 | 28.9241 | -0.67192 | 4 | 2 |
92,636 | 2.985 | 1.38926 | 1.07946 | 1.254 | 85.3 | -0.233 | 0.0181 | 0.2511 | 1,187.9256 | 0.183973 | -387.084046 | -387.075824 | -387.07488 | -387.116622 | 32.436 | CC1CC2OCCC=C12 | CC1CC2OCCC=C12 | true | CC1CC2CCCCC12 | C1=C2CCC2OCC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
22,135 | 3.03405 | 0.99736 | 0.8758 | 1.9997 | 78.38 | -0.2393 | 0.0056 | 0.2449 | 1,399.917 | 0.16801 | -440.236116 | -440.226121 | -440.225176 | -440.27147 | 37.13 | CC(CC1(O)CC1)=NO | CC(CC1(O)CC1)=NO | true | CCC(C)CC1(C)CC1 | C1CC1 | 129.159 | 33.6963 | 0.7515 | 3 | 2 |
117,697 | 4.32338 | 0.78279 | 0.77179 | 2.7092 | 81.73 | -0.254 | 0.0532 | 0.3072 | 1,573.4668 | 0.178001 | -424.18448 | -424.17344 | -424.172496 | -424.22059 | 40.011 | COCC(C)(O)CC#C | C#CCC(C)(O)COC | false | CCCC(C)(C)CCC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
15,587 | 3.07927 | 1.75001 | 1.44555 | 4.6555 | 71.15 | -0.2331 | 0.0268 | 0.26 | 941.3934 | 0.155484 | -343.99465 | -343.986623 | -343.985679 | -344.028112 | 29.12 | CN1CCCC1C#N | CN1CCCC1C#N | true | CCC1CCCC1C | C1CCNC1 | 110.16 | 31.265 | 0.60418 | 2 | 0 |
3,857 | 3.77715 | 3.6801 | 1.86706 | 3.8743 | 46.71 | -0.2105 | -0.022 | 0.1885 | 604.2693 | 0.066349 | -392.601894 | -392.59556 | -392.594616 | -392.631856 | 22.62 | NC1=C(O)N=NO1 | Nc1onnc1O | false | CC1CCCC1C | c1conn1 | 101.065 | 20.3752 | -0.6426 | 5 | 2 |
60,957 | 4.21515 | 0.93155 | 0.8042 | 0.6835 | 67.66 | -0.2727 | -0.0517 | 0.221 | 1,356.7113 | 0.12265 | -475.024504 | -475.015933 | -475.014989 | -475.058623 | 30.895 | OC(C=O)C1CC(=N)O1 | N=C1CC(C(O)C=O)O1 | false | CCC(C)C1CC(C)C1 | N=C1CCO1 | 129.115 | 29.2875 | -0.68763 | 4 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.