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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
30,290 | 3.04519 | 1.69677 | 1.12775 | 1.8403 | 75.22 | -0.1865 | 0.0052 | 0.1916 | 1,050.3563 | 0.138753 | -418.020269 | -418.012871 | -418.011927 | -418.052135 | 28.037 | CN1CCC2=C1N=CO2 | CN1CCc2ocnc21 | false | CC1CCC2CCCC12 | c1nc2c(o1)CCN2 | 124.143 | 33.477 | 0.6669 | 3 | 0 |
61,640 | 3.65449 | 0.77506 | 0.718 | 2.2345 | 80.61 | -0.2596 | -0.0366 | 0.223 | 1,632.4054 | 0.18016 | -424.223526 | -424.213502 | -424.212558 | -424.259299 | 36.46 | CC1CC1CC(O)C=O | CC1CC1CC(O)C=O | true | CCC(C)CC1CC1C | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
39,213 | 2.49773 | 2.02948 | 1.52443 | 2.3771 | 73.79 | -0.242 | 0.0717 | 0.3138 | 931.4556 | 0.1618 | -422.986686 | -422.979806 | -422.978862 | -423.017615 | 28.521 | C1C2CC1C1OC1CO2 | C1C2CC1C1OC1CO2 | true | C1CC2CC2C2CC1C2 | C1C2CC1C1OC1CO2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
20,631 | 4.09381 | 1.85952 | 1.28893 | 2.5029 | 68.29 | -0.2443 | -0.0799 | 0.1645 | 886.6773 | 0.094 | -394.743734 | -394.73643 | -394.735486 | -394.775507 | 26.319 | CC1=CC(=N)N=NO1 | Cc1cc(=N)nno1 | false | CC1CCCC(C)C1 | N=c1cconn1 | 111.104 | 24.8897 | -0.14251 | 4 | 1 |
113,909 | 4.04296 | 0.75243 | 0.72481 | 3.0487 | 72.7 | -0.2387 | 0.0305 | 0.2692 | 1,578.6148 | 0.15965 | -456.346612 | -456.336958 | -456.336014 | -456.382308 | 35.021 | NC(=O)CC1NC1CO | NC(=O)CC1NC1CO | true | CCC1CC1CC(C)C | C1CN1 | 130.147 | 31.6089 | -1.8055 | 3 | 3 |
18,771 | 4.02097 | 2.4115 | 2.09812 | 1.7497 | 66.43 | -0.2401 | 0.085 | 0.3251 | 714.3088 | 0.131398 | -346.52198 | -346.516042 | -346.515098 | -346.551656 | 24.459 | CC12C3C1C1C3OC21 | CC12C3OC4C3C1C42 | false | CC12C3CC4C3C1C42 | O1C2C3C1C1C2C31 | 108.14 | 27.238 | 0.6495 | 1 | 0 |
76,567 | 2.97478 | 1.19197 | 1.18473 | 1.7921 | 78.36 | -0.2102 | 0.0269 | 0.2371 | 1,157.4235 | 0.15945 | -423.010381 | -423.001836 | -423.000892 | -423.043679 | 32.935 | OC1C(O)C11CCC=C1 | OC1C(O)C12C=CCC2 | false | CC1C(C)C12CCCC2 | C1=CC2(CC1)CC2 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
86,904 | 4.44434 | 0.74853 | 0.72789 | 1.4378 | 87 | -0.2385 | 0.0915 | 0.3301 | 1,693.306 | 0.205342 | -388.270082 | -388.260545 | -388.259601 | -388.305543 | 35.66 | CC1CC(CC2CC2)O1 | CC1CC(CC2CC2)O1 | true | CC1CC(CC2CC2)C1 | C1CC(CC2CC2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
59,970 | 2.2921 | 1.07693 | 0.90615 | 3.7674 | 78.78 | -0.2355 | 0.0361 | 0.2716 | 1,419.1505 | 0.19264 | -441.532607 | -441.521833 | -441.520889 | -441.568253 | 39.83 | CC(O)CC(C)C(N)=O | CC(O)CC(C)C(N)=O | true | CC(C)CC(C)C(C)C | 131.175 | 34.6562 | -0.1213 | 2 | 2 | |
66,993 | 2.54767 | 2.08644 | 1.41989 | 3.5917 | 71.98 | -0.2417 | 0.007 | 0.2488 | 930.9457 | 0.137838 | -418.002133 | -417.994929 | -417.993985 | -418.033445 | 28.749 | CC12C3C(CN13)NC2=O | CC12C(=O)NC3CN1C32 | false | CC1CC2CC3C2C13C | O=C1NC2CN3C1C23 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
63,382 | 2.90229 | 1.1647 | 0.97528 | 3.0651 | 83.65 | -0.265 | 0.0322 | 0.2972 | 1,289.3322 | 0.181728 | -383.2819 | -383.272124 | -383.27118 | -383.315889 | 37.451 | CC1(C)CC(N)(C1)C#N | CC1(C)CC(N)(C#N)C1 | false | CCC1(C)CC(C)(C)C1 | C1CCC1 | 124.187 | 35.5464 | 1.02748 | 2 | 1 |
16,271 | 3.54952 | 1.87482 | 1.39322 | 2.9174 | 64.09 | -0.2478 | -0.0423 | 0.2055 | 862.2983 | 0.106128 | -382.541961 | -382.534863 | -382.533919 | -382.573513 | 25.885 | O=CC12CC1CC2=O | O=CC12CC1CC2=O | true | CCC12CC1CC2C | O=C1CC2CC12 | 110.112 | 26.228 | 0.1644 | 2 | 0 |
112,351 | 2.35871 | 1.50841 | 0.96273 | 5.8541 | 70.08 | -0.2375 | -0.0204 | 0.2171 | 1,181.521 | 0.124437 | -475.070956 | -475.062457 | -475.061513 | -475.104303 | 31.199 | COC1OC(=O)C=C1N | COC1OC(=O)C=C1N | true | CCC1CC(C)CC1C | O=C1C=CCO1 | 129.115 | 29.1594 | -0.6417 | 4 | 1 |
63,392 | 3.12561 | 1.10197 | 0.94893 | 2.5139 | 79.88 | -0.2624 | -0.0348 | 0.2275 | 1,312.2598 | 0.179335 | -424.237654 | -424.227875 | -424.22693 | -424.272046 | 37.239 | CC1(C)CC(O)(C1)C=O | CC1(C)CC(O)(C=O)C1 | false | CCC1(C)CC(C)(C)C1 | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
37,120 | 3.65619 | 1.6146 | 1.52416 | 1.9475 | 73.6 | -0.1928 | 0.0724 | 0.2652 | 927.4004 | 0.149515 | -401.844328 | -401.83762 | -401.836676 | -401.874953 | 28.294 | C1C23CCOC12C1NC31 | C1CC23CC2(O1)C1NC13 | false | C1CC23CC2(C1)C1CC13 | C1CC23CC2(O1)C1NC13 | 123.155 | 31.0617 | -0.1104 | 2 | 1 |
19,758 | 3.66531 | 2.25411 | 2.17888 | 2.3307 | 65.63 | -0.2353 | 0.0674 | 0.3027 | 725.6428 | 0.1459 | -363.852135 | -363.846178 | -363.845234 | -363.881777 | 24.914 | OC1C2C3CC1CN23 | OC1C2CC3C1N3C2 | false | CC1C2CC3C(C2)C13 | C1C2CC3C1N3C2 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
55,584 | 3.64064 | 0.91197 | 0.76603 | 4.263 | 72.48 | -0.2505 | -0.0414 | 0.2091 | 1,455.4238 | 0.134528 | -455.203122 | -455.193655 | -455.192711 | -455.238622 | 33.039 | CC(=O)CC(=N)NC=O | CC(=O)CC(=N)NC=O | true | CCCC(C)CC(C)C | 128.131 | 32.2244 | -0.31123 | 3 | 2 | |
58,948 | 2.51101 | 1.35156 | 1.11377 | 1.4378 | 85.59 | -0.2282 | 0.073 | 0.3012 | 1,247.5311 | 0.204226 | -388.26236 | -388.252486 | -388.251542 | -388.296778 | 37.348 | CC(C)C12OCC1C2C | CC(C)C12OCC1C2C | true | CC(C)C12CCC1C2C | C1OC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
16,548 | 3.09294 | 2.67868 | 2.13012 | 0.183 | 75.37 | -0.2227 | 0.0113 | 0.234 | 743.915 | 0.157848 | -310.684964 | -310.679046 | -310.678102 | -310.714439 | 25.426 | C1C2CC=CC1C=C2 | C1=CC2C=CC(C1)C2 | false | C1CC2CCC(C1)C2 | C1=CC2C=CC(C1)C2 | 106.168 | 34.494 | 2.1386 | 0 | 0 |
118,613 | 2.14681 | 1.07755 | 0.80197 | 5.0829 | 71.67 | -0.2721 | 0.0055 | 0.2776 | 1,434.5834 | 0.134444 | -455.165392 | -455.155422 | -455.154478 | -455.201795 | 33.477 | COCC(NC=O)C#N | COCC(C#N)NC=O | false | CCCC(CC)CCC | 128.131 | 30.4767 | -0.72902 | 3 | 1 | |
73,266 | 2.35093 | 1.74901 | 1.39237 | 1.8365 | 77.66 | -0.2534 | 0.0797 | 0.3331 | 1,043.2711 | 0.183987 | -424.225129 | -424.217111 | -424.216167 | -424.257164 | 32.239 | CC12CCC1COCO2 | CC12CCC1COCO2 | true | CC12CCCCC1CC2 | C1OCC2CCC2O1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
59,189 | 3.41014 | 1.02566 | 0.99292 | 2.5212 | 76.29 | -0.2416 | 0.01 | 0.2517 | 1,274.7745 | 0.158413 | -422.986213 | -422.977529 | -422.976585 | -423.019789 | 33.047 | CC(O)C1C2CC1C2=O | CC(O)C1C2CC1C2=O | true | CC(C)C1C2CC1C2C | O=C1C2CC1C2 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
96,580 | 2.04442 | 1.35614 | 0.95943 | 0.1311 | 95.24 | -0.2853 | 0.0813 | 0.3666 | 1,399.0678 | 0.255444 | -353.577508 | -353.568065 | -353.567121 | -353.611032 | 38.099 | CC1CCCCCCC1 | CC1CCCCCCC1 | true | CC1CCCCCCC1 | C1CCCCCCC1 | 126.243 | 41.483 | 3.3668 | 0 | 0 |
89,918 | 5.37886 | 0.86514 | 0.82352 | 3.7537 | 70.01 | -0.2664 | 0.0029 | 0.2692 | 1,367.7795 | 0.134393 | -458.945052 | -458.936518 | -458.935574 | -458.978711 | 31.405 | OC1CC2(CC12)OC=O | O=COC12CC(O)C1C2 | false | CCCC12CC(C)C1C2 | C1CC2CC12 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
123,475 | 4.96866 | 0.96909 | 0.92181 | 1.7885 | 71.29 | -0.2581 | -0.0036 | 0.2546 | 1,273.2288 | 0.126264 | -434.040665 | -434.03305 | -434.032106 | -434.074568 | 27.103 | C(C1CO1)N1N=CC=N1 | c1cnn(CC2CO2)n1 | false | C1CCC(CC2CC2)C1 | c1cnn(CC2CO2)n1 | 125.131 | 29.762 | -0.3231 | 4 | 0 |
65,669 | 3.11382 | 1.36518 | 1.08723 | 5.2335 | 69.92 | -0.2619 | 0.0167 | 0.2786 | 1,111.4764 | 0.133887 | -458.906945 | -458.898782 | -458.897838 | -458.93988 | 30.715 | CC1(OC=O)C2CC1O2 | CC1(OC=O)C2CC1O2 | true | CCCC1(C)C2CC1C2 | C1C2CC1O2 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
32,829 | 3.142 | 1.30312 | 0.95318 | 1.6526 | 70.82 | -0.1853 | 0.0503 | 0.2355 | 1,187.1109 | 0.137949 | -455.183126 | -455.175013 | -455.174069 | -455.216103 | 30.988 | OCCC1=C(O)NC=N1 | OCCc1nc[nH]c1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 128.131 | 31.0423 | -0.3499 | 3 | 3 |
116,132 | 2.36129 | 1.1649 | 0.82688 | 1.3567 | 89.35 | -0.2237 | 0.0346 | 0.2582 | 1,456.5963 | 0.206477 | -388.315235 | -388.305629 | -388.304685 | -388.3495 | 36.561 | CC1=CC(CO)CCC1 | CC1=CC(CO)CCC1 | true | CCC1CCCC(C)C1 | C1=CCCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
49,610 | 2.26548 | 1.79435 | 1.13875 | 3.0558 | 72.06 | -0.2459 | -0.0356 | 0.2103 | 1,059.1121 | 0.135423 | -421.85333 | -421.845445 | -421.844501 | -421.886289 | 29.635 | O=CC1C2CC2CC1=O | O=CC1C(=O)CC2CC21 | false | CCC1C(C)CC2CC21 | O=C1CC2CC2C1 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
108,087 | 2.61647 | 1.40635 | 1.18657 | 1.7714 | 86.11 | -0.2157 | 0.0853 | 0.3009 | 1,187.889 | 0.194299 | -367.150879 | -367.141968 | -367.141024 | -367.184299 | 34.382 | CCC12CN3CC1C23C | CCC12CN3CC1C32C | false | CCC12CC3CC1C32C | C1C2C3CN1C23 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
15,151 | 14.45531 | 0.61321 | 0.61185 | 2.1892 | 87.98 | -0.2334 | -0.0213 | 0.2122 | 1,789.2194 | 0.104981 | -345.334662 | -345.325963 | -345.325019 | -345.371242 | 28.858 | CC#CC#CC1CO1 | CC#CC#CC1CO1 | true | CCCCCC1CC1 | C1CO1 | 106.124 | 30.966 | 0.4119 | 1 | 0 |
77,543 | 2.96493 | 1.2934 | 1.06417 | 1.0869 | 83.7 | -0.2488 | 0.0457 | 0.2945 | 1,175.8658 | 0.1575 | -385.813561 | -385.804641 | -385.803697 | -385.846578 | 35.002 | CC1C2(O)CC1(C2)C#C | C#CC12CC(O)(C1)C2C | false | CCC12CC(C)(C1)C2C | C1C2CC1C2 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
17,181 | 3.83945 | 1.84647 | 1.56798 | 1.3611 | 72.38 | -0.263 | 0.073 | 0.336 | 871.612 | 0.15435 | -347.720998 | -347.713917 | -347.712973 | -347.75226 | 27.693 | OCC12CC3C1CC23 | OCC12CC3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3CC2C13 | 110.156 | 29.2228 | 0.6347 | 1 | 1 |
72,351 | 2.33376 | 1.66448 | 1.32696 | 0.921 | 79.12 | -0.2262 | 0.0111 | 0.2373 | 1,022.7564 | 0.134863 | -384.64776 | -384.639631 | -384.638687 | -384.679966 | 32.226 | OC12CC=CC1C2C#C | C#CC1C2C=CCC12O | false | CCC1C2CCCC12C | C1=CC2CC2C1 | 120.151 | 34.5198 | 0.5566 | 1 | 1 |
98,833 | 3.02462 | 1.00108 | 0.92232 | 2.4782 | 86.04 | -0.2369 | -0.0094 | 0.2275 | 1,434.5316 | 0.204112 | -388.311883 | -388.301547 | -388.300602 | -388.348196 | 37.448 | CCC(=O)C1CCC1C | CCC(=O)C1CCC1C | true | CCC(C)C1CCC1C | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
131,043 | 4.70129 | 1.14186 | 0.91872 | 4.3899 | 70.29 | -0.2411 | -0.0741 | 0.1671 | 1,156.2762 | 0.090961 | -448.954458 | -448.947215 | -448.946271 | -448.987175 | 25.621 | O=CNC1=CN=NC=N1 | O=CNc1cnncn1 | false | CCCC1CCCCC1 | c1cnncn1 | 124.103 | 29.5137 | -0.5601 | 4 | 1 |
58,205 | 2.62519 | 1.00027 | 0.85298 | 3.7713 | 82.19 | -0.2761 | 0.0326 | 0.3087 | 1,437.8656 | 0.191782 | -404.371249 | -404.360239 | -404.359295 | -404.407171 | 40.09 | CC(O)C(C)C(C)C#N | CC(O)C(C)C(C)C#N | true | CCC(C)C(C)C(C)C | 127.187 | 35.6218 | 1.16298 | 2 | 1 | |
108,903 | 3.40063 | 1.01915 | 0.87405 | 1.9718 | 73.79 | -0.2441 | -0.0307 | 0.2134 | 1,359.0051 | 0.146754 | -439.120608 | -439.111521 | -439.110577 | -439.15577 | 31.696 | CCC1=NC(CO1)C=O | CCC1=NC(C=O)CO1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
52,138 | 4.34475 | 0.91602 | 0.7854 | 5.3086 | 67.13 | -0.2615 | 0.0022 | 0.2637 | 1,393.2394 | 0.124295 | -475.053155 | -475.044599 | -475.043655 | -475.088122 | 29.017 | O=COCC1=NCCO1 | O=COCC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 129.115 | 30.27 | -0.4119 | 4 | 0 |
50,682 | 2.14287 | 1.59235 | 1.10354 | 4.658 | 68.87 | -0.2641 | -0.0435 | 0.2206 | 1,103.1008 | 0.123944 | -437.905397 | -437.896868 | -437.895923 | -437.939841 | 29.671 | O=CC1OCCC1C#N | N#CC1CCOC1C=O | false | CCC1CCCC1CC | C1CCOC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
56,084 | 5.81045 | 0.54341 | 0.52313 | 4.9299 | 78.01 | -0.2689 | -0.0481 | 0.2208 | 1,968.5384 | 0.100788 | -432.889365 | -432.880007 | -432.879062 | -432.925153 | 32.302 | NC(=O)NCC#CC#N | N#CC#CCNC(N)=O | false | CCCCCCC(C)C | 123.115 | 30.9751 | -0.81832 | 2 | 2 | |
122,470 | 3.54803 | 0.69314 | 0.6165 | 5.0812 | 81.51 | -0.2599 | 0.0296 | 0.2895 | 1,816.9441 | 0.169769 | -403.14147 | -403.131484 | -403.13054 | -403.17772 | 34.889 | COCCC1CC1C#N | COCCC1CC1C#N | true | CCCCC1CC1CC | C1CC1 | 125.171 | 33.703 | 1.18258 | 2 | 0 |
5,212 | 8.93818 | 1.00298 | 0.90689 | 3.4247 | 76.88 | -0.2059 | 0.0135 | 0.2195 | 1,235.8657 | 0.10841 | -341.604162 | -341.596527 | -341.595582 | -341.638008 | 26.587 | CC#CC1=CNC=N1 | CC#Cc1c[nH]cn1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 106.128 | 31.1397 | 0.7811 | 1 | 1 |
81,253 | 3.02787 | 1.52623 | 1.4084 | 2.4373 | 71.68 | -0.2501 | 0.0689 | 0.319 | 982.4561 | 0.149964 | -438.979557 | -438.972498 | -438.971554 | -439.011037 | 28.623 | OC1C2NC11COCC21 | OC1C2NC13COCC23 | false | CC1C2CC13CCCC23 | C1OCC23CC(N2)C13 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
71,879 | 3.05496 | 1.96698 | 1.48294 | 3.0881 | 67.47 | -0.2403 | -0.0205 | 0.2198 | 872.3382 | 0.124823 | -437.811377 | -437.804669 | -437.803724 | -437.841944 | 27.796 | OC12CC3OC(=NC1)C23 | OC12CN=C3OC(C1)C32 | false | CC12CCC3CC(C1)C32 | C1N=C2OC3CC1C23 | 125.127 | 30.2318 | -0.4517 | 3 | 1 |
18,679 | 2.8972 | 2.6226 | 1.55052 | 3.565 | 64.72 | -0.2225 | 0.0011 | 0.2237 | 811.3032 | 0.133429 | -379.914168 | -379.907512 | -379.906568 | -379.945014 | 25.691 | O=C1CNCC2CN12 | O=C1CNCC2CN12 | true | CC1CCCC2CC12 | O=C1CNCC2CN12 | 112.132 | 28.3707 | -1.1996 | 2 | 1 |
66,890 | 2.63192 | 2.00808 | 1.4151 | 3.4716 | 69.15 | -0.2142 | -0.0156 | 0.1986 | 903.1014 | 0.112602 | -420.607233 | -420.60015 | -420.599206 | -420.638503 | 28.055 | OC12C3C=CC(C13)C2=O | O=C1C2C=CC3C2C13O | false | CC1C2CCC3C2C13C | O=C1C2C=CC3C1C23 | 122.123 | 29.5668 | -0.2678 | 2 | 1 |
26,354 | 2.49415 | 1.40839 | 0.96461 | 1.7885 | 73.92 | -0.2 | 0.0284 | 0.2285 | 1,210.1601 | 0.147686 | -439.102238 | -439.093198 | -439.092253 | -439.135866 | 34.129 | CC(O)C1=COC=C1N | CC(O)c1cocc1N | false | CC(C)C1CCCC1C | c1ccoc1 | 127.143 | 33.7542 | 0.9151 | 3 | 2 |
83,750 | 2.78403 | 1.58813 | 1.36694 | 2.7071 | 70.88 | -0.2343 | 0.0655 | 0.2998 | 1,000.6385 | 0.148622 | -439.024929 | -439.017263 | -439.016319 | -439.057189 | 30.167 | OC1C2OCC3(CN3)C12 | OC1C2OCC3(CN3)C12 | true | CC1C2CCC3(CC3)C12 | C1C2OCC3(CN3)C12 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
97,139 | 4.02055 | 1.11013 | 1.00149 | 3.3223 | 76.14 | -0.2397 | 0.0269 | 0.2666 | 1,228.0957 | 0.147126 | -439.081659 | -439.07297 | -439.072026 | -439.115151 | 32.329 | CN=C1OCC2(O)CC12 | CN=C1OCC2(O)CC12 | true | CCC1CCC2(C)CC12 | N=C1OCC2CC12 | 127.143 | 32.3678 | -0.2041 | 3 | 1 |
94,941 | 2.64544 | 1.30118 | 1.13344 | 0.513 | 78.32 | -0.2247 | 0.0745 | 0.2993 | 1,200.0792 | 0.181414 | -424.214198 | -424.205004 | -424.20406 | -424.247564 | 35.497 | CC1COC2C1C2(C)O | CC1COC2C1C2(C)O | true | CC1CCC2C1C2(C)C | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
88,729 | 3.76103 | 0.90103 | 0.79776 | 3.9166 | 81.98 | -0.2471 | 0.006 | 0.2531 | 1,471.2757 | 0.169997 | -403.129785 | -403.120489 | -403.119545 | -403.164636 | 33.881 | CC1CC1C1CN1C=O | CC1CC1C1CN1C=O | true | CCC1CC1C1CC1C | C1CC1C1CN1 | 125.171 | 33.829 | 0.483 | 1 | 0 |
28,214 | 4.71317 | 1.24713 | 1.0092 | 1.6762 | 76.64 | -0.185 | 0.0116 | 0.1966 | 1,167.0668 | 0.138633 | -418.035414 | -418.027729 | -418.026785 | -418.067832 | 28.664 | CC1=NC2=C(CCN2)O1 | Cc1nc2c(o1)CCN2 | false | CC1CC2CCCC2C1 | c1nc2c(o1)CCN2 | 124.143 | 33.4337 | 0.95102 | 3 | 1 |
36,761 | 6.54728 | 0.49695 | 0.46458 | 1.5109 | 91.79 | -0.248 | -0.0289 | 0.2192 | 2,206.7496 | 0.107968 | -383.375904 | -383.365973 | -383.365029 | -383.41186 | 34.421 | C#CCOCC#CC#C | C#CC#CCOCC#C | false | CCCCCCCCC | 118.135 | 36.261 | 0.2728 | 1 | 0 | |
107,547 | 2.03449 | 1.76343 | 1.15544 | 4.0105 | 75.63 | -0.2486 | -0.0399 | 0.2087 | 1,107.2743 | 0.158446 | -423.001413 | -422.992749 | -422.991805 | -423.034909 | 32.522 | OCC12CC1CC2C=O | O=CC1CC2CC12CO | false | CCC1CC2CC12CC | C1CC2CC12 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
74,652 | 3.79824 | 1.54388 | 1.41298 | 1.2222 | 80.33 | -0.23 | 0.0154 | 0.2454 | 990.3067 | 0.161605 | -385.876966 | -385.870119 | -385.869175 | -385.907862 | 28.662 | CC1=CC2C3CC2C1O3 | CC1=CC2C3CC2C1O3 | true | CC1CC2C3CC1C2C3 | C1=CC2C3CC2C1O3 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
28,137 | 5.11718 | 1.29675 | 1.04228 | 1.4875 | 76.34 | -0.1801 | -0.0085 | 0.1716 | 1,086.8473 | 0.115092 | -416.843276 | -416.836273 | -416.835329 | -416.874413 | 27.687 | NC1=NC2=C(O1)C=CC2 | Nc1nc2c(o1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cc2ocnc2C1 | 122.127 | 33.6534 | 0.8261 | 3 | 1 |
68,001 | 2.97101 | 1.8541 | 1.35979 | 4.8036 | 64.28 | -0.2494 | -0.0118 | 0.2376 | 925.0422 | 0.112675 | -457.749782 | -457.74294 | -457.741996 | -457.780857 | 26.972 | CC12OC(=O)C3OC1C23 | CC12OC(=O)C3OC1C32 | false | CC1CC2(C)C3CC1C32 | O=C1OC2C3OC1C23 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
42,268 | 2.7016 | 1.43917 | 1.17354 | 2.9728 | 71.28 | -0.2544 | -0.0601 | 0.1942 | 1,058.281 | 0.110448 | -420.553659 | -420.545541 | -420.544597 | -420.587281 | 29.694 | O=C(C#C)C1CC2OC12 | C#CC(=O)C1CC2OC21 | false | CCC(C)C1CC2CC21 | C1CC2OC12 | 122.123 | 30.608 | -0.024 | 2 | 0 |
115,622 | 2.46865 | 1.15572 | 0.96276 | 1.7575 | 86.37 | -0.2375 | 0.0776 | 0.3151 | 1,380.5611 | 0.204477 | -388.267164 | -388.257281 | -388.256337 | -388.302072 | 36.78 | CCC1OCC11CC1C | CCC1OCC12CC2C | false | CCC1CCC12CC2C | C1CC12COC2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
71,439 | 4.0774 | 1.38564 | 1.2479 | 3.2917 | 76.95 | -0.2424 | 0.027 | 0.2694 | 1,044.3734 | 0.149349 | -401.939499 | -401.932233 | -401.931289 | -401.970888 | 29.3 | CC12CC3C1C2OC3=N | CC12CC3C(=N)OC1C32 | false | CC1CC2C3C1CC23C | N=C1OC2C3CC1C32 | 123.155 | 32.3037 | 1.01847 | 2 | 1 |
8,144 | 4.0948 | 1.5974 | 1.34458 | 0.2877 | 81.12 | -0.2139 | 0.0291 | 0.2431 | 1,007.174 | 0.177264 | -311.88323 | -311.875302 | -311.874357 | -311.91484 | 31.262 | CC1=CC2CC2(C)C1 | CC1=CC2CC2(C)C1 | true | CC1CC2CC2(C)C1 | C1=CC2CC2C1 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
38,728 | 2.55661 | 2.14602 | 1.56848 | 1.319 | 73.34 | -0.2221 | 0.0808 | 0.3029 | 907.2151 | 0.161993 | -422.984921 | -422.978245 | -422.977301 | -423.015502 | 28.519 | C1C2OC3CC12OCC3 | C1CC2CC3(CC3O2)O1 | false | C1CC2CC3CC3(C1)C2 | C1CC2CC3(CC3O2)O1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
104,379 | 2.48264 | 1.4869 | 1.20711 | 1.1359 | 71.47 | -0.2279 | -0.0316 | 0.1963 | 1,108.5084 | 0.157287 | -460.167727 | -460.158451 | -460.157506 | -460.201748 | 33.965 | COC1(C)COCC1=O | COC1(C)COCC1=O | true | CCC1(C)CCCC1C | O=C1CCOC1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
104,198 | 2.32452 | 1.23639 | 1.20873 | 1.324 | 88.32 | -0.2491 | 0.0704 | 0.3196 | 1,278.4962 | 0.226542 | -389.494868 | -389.484165 | -389.483221 | -389.529381 | 41.589 | CCC1(O)CCC1(C)C | CCC1(O)CCC1(C)C | true | CCC1(C)CCC1(C)C | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
25,752 | 2.6709 | 1.49796 | 0.97055 | 3.7621 | 77.99 | -0.2094 | 0.0051 | 0.2145 | 1,170.9384 | 0.13743 | -418.092873 | -418.084157 | -418.083213 | -418.126549 | 32.539 | CC1=C(C=CN1)C(N)=O | Cc1[nH]ccc1C(N)=O | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 124.143 | 34.0476 | 0.42202 | 1 | 2 |
122,296 | 4.35792 | 0.84917 | 0.81914 | 1.1555 | 76.37 | -0.2486 | 0.0737 | 0.3223 | 1,463.7016 | 0.171283 | -440.191908 | -440.183273 | -440.182329 | -440.226504 | 32.34 | OCCOC12CN(C1)C2 | OCCOC12CN(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CN1C2 | 129.159 | 32.2088 | -0.9367 | 3 | 1 |
70,069 | 2.80178 | 1.47401 | 1.12897 | 3.7702 | 82.81 | -0.2338 | -0.0481 | 0.1857 | 1,120.9196 | 0.160084 | -385.923125 | -385.915122 | -385.914178 | -385.955403 | 31.697 | CC12CC1C=CC(=O)C2 | CC12CC(=O)C=CC1C2 | false | CC1CCC2CC2(C)C1 | O=C1C=CC2CC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
58,773 | 2.37231 | 1.23769 | 1.15673 | 0.3029 | 93.04 | -0.2354 | 0.0795 | 0.3148 | 1,299.4936 | 0.227827 | -352.346577 | -352.336412 | -352.335468 | -352.381112 | 39.269 | CC(C)C12CC1(C)CC2 | CC(C)C12CCC1(C)C2 | false | CC(C)C12CCC1(C)C2 | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
71,681 | 2.68249 | 2.24068 | 1.65497 | 1.6584 | 80.66 | -0.2196 | 0.0766 | 0.2963 | 898.2456 | 0.173995 | -365.953122 | -365.946535 | -365.945591 | -365.98355 | 28.419 | CC12CN3C4C(CC14)C23 | CC12CN3C4C(CC41)C32 | false | CC12CC3C4C(CC41)C32 | C1C2C3CN4C2C1C34 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
110,763 | 2.56651 | 1.29317 | 1.09095 | 3.1562 | 70.35 | -0.229 | 0.0128 | 0.2418 | 1,157.3508 | 0.135336 | -455.093067 | -455.084201 | -455.083257 | -455.126855 | 32.992 | NC12C(CO)C1OC2=N | N=C1OC2C(CO)C12N | false | CCC1C2CC(C)C12C | N=C1OC2CC12 | 128.131 | 30.0939 | -1.31793 | 4 | 3 |
80,071 | 2.4345 | 1.72222 | 1.46162 | 0.3356 | 87.05 | -0.2215 | 0.0232 | 0.2447 | 1,030.2896 | 0.185528 | -349.941716 | -349.934098 | -349.933154 | -349.973295 | 31.676 | CC1C2C=CC3CC3C12 | CC1C2C=CC3CC3C12 | true | CC1C2CCC3CC3C12 | C1=CC2CC2C2CC12 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
57,855 | 2.33117 | 1.2169 | 0.93854 | 3.4762 | 72.87 | -0.2808 | -0.0552 | 0.2256 | 1,289.0955 | 0.14458 | -439.118356 | -439.10811 | -439.107166 | -439.154229 | 35.981 | CC(O)C(=O)C(C)C#N | CC(O)C(=O)C(C)C#N | true | CCC(C)C(C)C(C)C | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
13,883 | 3.64384 | 1.33426 | 1.04708 | 0.062 | 84.76 | -0.3003 | 0.0807 | 0.381 | 1,225.3602 | 0.224646 | -314.299816 | -314.290658 | -314.289714 | -314.334047 | 34.643 | CC(C)C1CCCC1 | CC(C)C1CCCC1 | true | CC(C)C1CCCC1 | C1CCCC1 | 112.216 | 36.796 | 2.8326 | 0 | 0 |
60,916 | 3.9078 | 1.1089 | 0.87803 | 3.4649 | 73.67 | -0.2416 | -0.0071 | 0.2345 | 1,280.4089 | 0.136863 | -455.190783 | -455.181917 | -455.180973 | -455.22567 | 30.358 | CN(C=O)C1=NCCO1 | CN(C=O)C1=NCCO1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 128.131 | 32.081 | -0.5392 | 3 | 0 |
119,472 | 4.33354 | 0.87816 | 0.81129 | 2.1408 | 76.43 | -0.247 | 0.0689 | 0.3159 | 1,468.1981 | 0.170067 | -440.225322 | -440.21595 | -440.215006 | -440.260012 | 34.211 | COCC12CC(O)C1N2 | COCC12CC(O)C1N2 | true | CCCC12CC(C)C1C2 | C1CC2NC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
109,556 | 2.1674 | 1.5367 | 1.095 | 1.7234 | 64.06 | -0.262 | -0.0476 | 0.2144 | 1,111.5915 | 0.134333 | -496.084905 | -496.075754 | -496.07481 | -496.118716 | 33.556 | OCC1C(O)C(=O)C1O | O=C1C(O)C(CO)C1O | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 132.115 | 27.5964 | -2.1006 | 4 | 3 |
119,263 | 2.53022 | 0.82382 | 0.67822 | 1.3276 | 82.05 | -0.2563 | 0.075 | 0.3312 | 1,745.7201 | 0.20363 | -425.406556 | -425.395732 | -425.394788 | -425.443305 | 38.846 | CCCC1(CCO)CO1 | CCCC1(CCO)CO1 | true | CCCC1(CCC)CC1 | C1CO1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
51,666 | 4.21944 | 0.94455 | 0.88554 | 4.0583 | 72.88 | -0.2352 | -0.0169 | 0.2184 | 1,320.9971 | 0.147407 | -439.037537 | -439.029318 | -439.028374 | -439.071469 | 30.102 | O=CCC1NC2COC12 | O=CCC1NC2COC12 | true | CCCC1CC2CCC12 | C1OC2CNC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
75,210 | 3.515 | 1.28958 | 1.09123 | 1.6288 | 80.39 | -0.2356 | 0.0339 | 0.2695 | 1,185.7012 | 0.17087 | -403.16306 | -403.154332 | -403.153388 | -403.196211 | 33.414 | CC1=NCC2(C)CC2O1 | CC1=NCC2(C)CC2O1 | true | CC1CCC2(C)CC2C1 | C1=NCC2CC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
114,501 | 2.77179 | 1.41293 | 1.10147 | 3.6176 | 73.7 | -0.2554 | 0.0257 | 0.2811 | 1,139.5911 | 0.147435 | -439.052751 | -439.044515 | -439.04357 | -439.086047 | 30.65 | COC1CC2OC(=N)C12 | COC1CC2OC(=N)C12 | true | CCC1CC2CC(C)C12 | N=C1OC2CCC12 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
77,049 | 3.40621 | 0.96864 | 0.80096 | 2.2626 | 79.6 | -0.2376 | -0.026 | 0.2116 | 1,410.2648 | 0.144165 | -401.903281 | -401.893778 | -401.892834 | -401.938086 | 34.358 | CC1N(CC#C)CC1=O | C#CCN1CC(=O)C1C | false | CCCC1CC(C)C1C | O=C1CNC1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
78,320 | 2.9342 | 1.41965 | 1.20741 | 0.6591 | 74.78 | -0.2342 | 0.0578 | 0.292 | 1,101.9601 | 0.158444 | -422.961227 | -422.953175 | -422.952231 | -422.993253 | 32.169 | CC1C2C1C1(O)COC21 | CC1C2C3OCC3(O)C12 | false | CC1C2C3CCC3(C)C12 | C1OC2C1C1CC12 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
47,948 | 2.25538 | 1.90733 | 1.30092 | 4.7065 | 64.9 | -0.2668 | 0.0283 | 0.2951 | 995.0529 | 0.137375 | -496.123244 | -496.115641 | -496.114697 | -496.155411 | 28.936 | O=C1OCCOCCO1 | O=C1OCCOCCO1 | true | CC1CCCCCCC1 | O=C1OCCOCCO1 | 132.115 | 28.119 | 0.1698 | 4 | 0 |
61,397 | 2.68203 | 0.94117 | 0.83633 | 5.025 | 82.93 | -0.2805 | 0.043 | 0.3235 | 1,487.9586 | 0.191012 | -404.377823 | -404.36677 | -404.365825 | -404.414191 | 40.516 | CC(CC(C)(C)O)C#N | CC(C#N)CC(C)(C)O | false | CCC(C)CC(C)(C)C | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
29,043 | 2.6045 | 1.79466 | 1.29322 | 2.8741 | 71.64 | -0.2493 | -0.0871 | 0.1622 | 966.899 | 0.101445 | -432.900804 | -432.893151 | -432.892207 | -432.933102 | 27.554 | CC1=NC=NC=NC1=O | Cc1ncncnc1=O | false | CC1CCCCCC1C | O=c1cncncn1 | 123.115 | 30.834 | -0.45978 | 4 | 0 |
681 | 7.92922 | 3.48635 | 2.82936 | 3.2426 | 50.48 | -0.2407 | -0.0079 | 0.2329 | 478.8605 | 0.097002 | -269.221561 | -269.216562 | -269.215618 | -269.249768 | 18.866 | O=C1CC2CC12 | O=C1CC2CC12 | true | CC1CC2CC12 | O=C1CC2CC12 | 82.102 | 21.221 | 0.5953 | 1 | 0 |
71,605 | 2.1868 | 1.94513 | 1.64666 | 1.5943 | 74.16 | -0.2344 | 0.0774 | 0.3117 | 954.4303 | 0.159422 | -422.98484 | -422.977099 | -422.976155 | -423.016491 | 31.424 | CC12OC3C1CCC23O | CC12OC3C1CCC32O | false | CC12CCC3C1CC32C | C1CC2C3OC2C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
2,833 | 5.14565 | 1.70105 | 1.43075 | 1.7065 | 63.68 | -0.2597 | 0.021 | 0.2808 | 868.7993 | 0.122866 | -308.465425 | -308.457795 | -308.456851 | -308.497273 | 27.391 | CCC1OC1C#C | C#CC1OC1CC | false | CCC1CC1CC | C1CO1 | 96.129 | 27.785 | 0.797 | 1 | 0 |
130,876 | 2.26472 | 1.60708 | 0.94002 | 2.5833 | 64.75 | -0.2878 | -0.0893 | 0.1985 | 1,102.5183 | 0.06593 | -451.550555 | -451.543335 | -451.542391 | -451.582905 | 25.085 | O=CC1=CON=C1C#N | N#Cc1nocc1C=O | false | CCC1CCCC1CC | c1cnoc1 | 122.083 | 26.6055 | 0.35878 | 4 | 0 |
75,006 | 4.09987 | 1.21868 | 1.01196 | 1.9638 | 84.36 | -0.2285 | 0.0187 | 0.2472 | 1,207.5176 | 0.160318 | -385.902019 | -385.894206 | -385.893262 | -385.934242 | 30.454 | CC1=CC2OCC=C2C1 | CC1=CC2OCC=C2C1 | true | CC1CC2CCCC2C1 | C1=CC2OCC=C2C1 | 122.167 | 36.197 | 1.6616 | 1 | 0 |
54,828 | 2.73487 | 1.31541 | 1.14673 | 3.1186 | 70.01 | -0.2268 | -0.0148 | 0.212 | 1,132.5905 | 0.133316 | -458.92528 | -458.916486 | -458.915542 | -458.959212 | 32.374 | CC(=O)C1C2OCC12O | CC(=O)C1C2OCC21O | false | CC(C)C1C2CCC21C | C1OC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
101,239 | 2.29963 | 1.30829 | 1.02882 | 3.0814 | 81.97 | -0.2364 | 0.0703 | 0.3066 | 1,292.6005 | 0.204532 | -425.409198 | -425.399145 | -425.398201 | -425.444186 | 37.664 | COC(C)C1CC(O)C1 | COC(C)C1CC(O)C1 | true | CCC(C)C1CC(C)C1 | C1CCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
24,585 | 4.92272 | 1.00193 | 0.95823 | 1.1053 | 78.79 | -0.2331 | 0.0063 | 0.2393 | 1,276.0144 | 0.150049 | -401.974543 | -401.966934 | -401.96599 | -402.008495 | 28.429 | C1CC(C1)C1=NC=CO1 | c1coc(C2CCC2)n1 | false | C1CCC(C2CCC2)C1 | c1coc(C2CCC2)n1 | 123.155 | 33.095 | 1.9421 | 2 | 0 |
88,376 | 2.08756 | 1.39321 | 1.1723 | 1.5933 | 80.65 | -0.2486 | 0.0401 | 0.2887 | 1,195.9258 | 0.167583 | -403.084761 | -403.074425 | -403.07348 | -403.120041 | 38.544 | CC1NC1C(C)(O)C#C | C#CC(C)(O)C1NC1C | false | CCC(C)(C)C1CC1C | C1CN1 | 125.171 | 35.8425 | -0.2691 | 2 | 2 |
34,103 | 3.3951 | 1.51521 | 1.29155 | 3.8264 | 75.33 | -0.2482 | 0.0208 | 0.269 | 991.4798 | 0.138918 | -380.849865 | -380.84297 | -380.842026 | -380.881017 | 27.68 | N#CC12CN3C(CC1)C23 | N#CC12CCC3C1N3C2 | false | CCC12CCC3C(C1)C32 | C1CC2C3C1CN23 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
23,197 | 3.24789 | 1.18725 | 0.94073 | 3.623 | 68.06 | -0.2625 | -0.0516 | 0.2109 | 1,179.9226 | 0.098028 | -473.733777 | -473.725594 | -473.724649 | -473.766978 | 29.518 | ON=C1CC2OC12C=O | O=CC12OC1CC2=NO | false | CCC1CC2CC12CC | N=C1CC2OC12 | 127.099 | 27.5065 | -0.4432 | 4 | 1 |
103,135 | 2.28086 | 1.47932 | 1.10409 | 2.2274 | 71.85 | -0.2331 | -0.0349 | 0.1982 | 1,160.8573 | 0.157071 | -460.167709 | -460.15818 | -460.157235 | -460.202088 | 35.372 | CC1CC(=O)C1(O)CO | CC1CC(=O)C1(O)CO | true | CCC1(C)C(C)CC1C | O=C1CCC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
113,689 | 3.22571 | 0.92136 | 0.84068 | 4.0574 | 74.23 | -0.2618 | -0.022 | 0.2398 | 1,445.7092 | 0.156455 | -460.148411 | -460.138572 | -460.137628 | -460.18411 | 34.816 | COC1CC1C(=O)CO | COC1CC1C(=O)CO | true | CCC(C)C1CC1CC | C1CC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
109,345 | 2.81836 | 1.26573 | 0.94512 | 1.3489 | 84.7 | -0.2189 | 0.0312 | 0.25 | 1,282.2187 | 0.18395 | -387.087724 | -387.079009 | -387.078065 | -387.121224 | 33.491 | OCC1=CCCC2CC12 | OCC1=CCCC2CC12 | true | CCC1CCCC2CC12 | C1=CC2CC2CC1 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.