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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
71,315 | 3.34595 | 1.48297 | 1.18344 | 2.643 | 72.83 | -0.2508 | 0.0215 | 0.2723 | 1,020.7037 | 0.123563 | -400.67604 | -400.668553 | -400.667608 | -400.707933 | 28.915 | CC12OC3C1C(C#N)C23 | CC12OC3C1C(C#N)C32 | false | CCC1C2C3CC2(C)C13 | C1C2C3OC2C13 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
80,362 | 2.24452 | 1.80158 | 1.23628 | 3.7782 | 79.51 | -0.2477 | 0.016 | 0.2638 | 1,069.7648 | 0.158757 | -382.043207 | -382.034458 | -382.033514 | -382.076037 | 33.538 | CC1C2CC(C)(C#N)N12 | CC1C2CC(C)(C#N)N12 | true | CCC1(C)CC2C(C)C21 | C1CN2CC12 | 122.171 | 33.724 | 0.74508 | 2 | 0 |
48,979 | 3.23668 | 1.44877 | 1.28753 | 2.7724 | 79.58 | -0.2457 | -0.0217 | 0.2239 | 1,037.1325 | 0.161391 | -385.911155 | -385.903796 | -385.902852 | -385.942982 | 29.602 | O=CC12CCC(C1)C=C2 | O=CC12C=CC(CC1)C2 | false | CCC12CCC(CC1)C2 | C1=CC2CCC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
68,866 | 2.48235 | 1.83223 | 1.44742 | 2.7162 | 70.52 | -0.2243 | 0.0678 | 0.292 | 958.2696 | 0.148453 | -439.047017 | -439.039303 | -439.038359 | -439.078614 | 31.532 | OC12CC1(O)C1NC1C2 | OC12CC3NC3C1(O)C2 | false | CC12CC3CC3C1(C)C2 | C1C2CC2C2NC12 | 127.143 | 29.8453 | -1.4036 | 3 | 3 |
131,274 | 7.19262 | 0.87416 | 0.78195 | 4.3549 | 63.11 | -0.241 | 0.0006 | 0.2416 | 1,342.6647 | 0.090641 | -486.085078 | -486.077284 | -486.07634 | -486.118201 | 27.665 | OC1=NC(OC=N)=NN1 | N=COc1n[nH]c(O)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 128.091 | 27.4592 | -0.50383 | 5 | 3 |
86,623 | 2.43839 | 1.4671 | 1.34462 | 1.399 | 70.76 | -0.2558 | 0.0677 | 0.3235 | 1,069.288 | 0.158624 | -460.122002 | -460.113374 | -460.11243 | -460.155352 | 32.59 | CC1OC(C2CO2)C1O | CC1OC(C2CO2)C1O | true | CC1CC(C2CC2)C1C | C1CC(C2CO2)O1 | 130.143 | 30.0818 | -0.4666 | 3 | 1 |
34,327 | 2.3442 | 1.85258 | 1.33838 | 4.49 | 74.46 | -0.2491 | -0.0028 | 0.2464 | 978.4945 | 0.127105 | -396.9191 | -396.911806 | -396.910862 | -396.950806 | 28.131 | N#CC12CNC1=NCC2 | N#CC12CCN=C1NC2 | false | CCC12CCCC1CC2 | C1CC2CNC2=N1 | 121.143 | 32.9677 | -0.09822 | 3 | 1 |
93,386 | 3.25146 | 1.38468 | 1.08686 | 3.4492 | 68.65 | -0.2366 | 0.0189 | 0.2555 | 1,085.8281 | 0.138559 | -455.154334 | -455.146529 | -455.145584 | -455.186524 | 30.276 | OC1CNC(=O)C2NC12 | O=C1NCC(O)C2NC12 | false | CC1CCC(C)C2CC12 | O=C1NCCC2NC12 | 128.131 | 29.7282 | -2.1825 | 3 | 3 |
66,606 | 4.17916 | 1.63916 | 1.51825 | 1.6998 | 78.84 | -0.2125 | 0.0087 | 0.2212 | 924.1626 | 0.149812 | -364.74917 | -364.742575 | -364.741631 | -364.779677 | 27.711 | CC12C3C1C1C=CC3N21 | CC12C3C4C=CC(C31)N42 | false | CC12C3C4CCC3C1C42 | C1=CC2C3C4C1N2C43 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
54,227 | 2.32077 | 1.46984 | 1.34592 | 3.1404 | 61.84 | -0.2651 | -0.0499 | 0.2152 | 1,029.1942 | 0.109426 | -494.932603 | -494.923499 | -494.922555 | -494.967106 | 31.758 | CC(=O)C1(O)COC1=O | CC(=O)C1(O)COC1=O | true | CC(C)C1(C)CCC1C | O=C1CCO1 | 130.099 | 26.5898 | -1.1367 | 4 | 1 |
103,428 | 2.33252 | 1.4556 | 1.25067 | 1.5572 | 77.74 | -0.2356 | 0.0521 | 0.2877 | 1,138.3541 | 0.180863 | -424.19359 | -424.184077 | -424.183133 | -424.227308 | 36.731 | CCC1(O)C2CC2C1O | CCC1(O)C(O)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
26,397 | 4.41485 | 0.94274 | 0.80851 | 4.9335 | 78.21 | -0.208 | 0.0422 | 0.2502 | 1,415.5695 | 0.160691 | -419.253456 | -419.244675 | -419.243731 | -419.287204 | 32.919 | CC(O)CC1=CN=CN1 | CC(O)Cc1cnc[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 126.159 | 33.9725 | 0.333 | 2 | 2 |
131,747 | 4.81513 | 1.07623 | 0.88456 | 1.0306 | 70.22 | -0.2675 | -0.1018 | 0.1657 | 1,222.7116 | 0.100188 | -469.968497 | -469.960352 | -469.959408 | -470.002078 | 28.822 | OCC1=NOC(=N)C=N1 | N=c1cnc(CO)no1 | false | CCC1CCC(C)CC1 | N=c1cncno1 | 127.103 | 26.0755 | -0.95863 | 5 | 2 |
6,109 | 2.89519 | 1.81088 | 1.50826 | 2.2614 | 68.01 | -0.2481 | -0.025 | 0.2231 | 926.2964 | 0.151013 | -384.952233 | -384.943402 | -384.942458 | -384.985023 | 32.743 | CC1(C)CC(=O)C1O | CC1(C)CC(=O)C1O | true | CC1CC(C)(C)C1C | O=C1CCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
89,939 | 3.23457 | 1.37305 | 1.13028 | 3.2317 | 69.89 | -0.2725 | -0.0122 | 0.2603 | 1,080.763 | 0.123658 | -437.853417 | -437.845452 | -437.844507 | -437.886003 | 29.566 | CC1OC2(COC12)C#N | CC1OC2(C#N)COC12 | false | CCC12CCC1C(C)C2 | C1OC2COC12 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
24,027 | 4.51893 | 1.08951 | 0.88256 | 0.5179 | 79.21 | -0.2463 | -0.0516 | 0.1947 | 1,240.8333 | 0.11354 | -379.684188 | -379.676497 | -379.675552 | -379.717609 | 28.418 | C#CCC1=CN=CC=N1 | C#CCc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 118.139 | 34.569 | 0.6523 | 2 | 0 |
128,139 | 2.00338 | 1.80329 | 1.00652 | 2.4557 | 68.55 | -0.2089 | 0.027 | 0.2359 | 1,144.6451 | 0.124867 | -471.18784 | -471.179028 | -471.178084 | -471.221409 | 32.488 | CNC1=C(N)ON=C1O | CNc1c(O)noc1N | false | CCC1C(C)CCC1C | c1cnoc1 | 129.119 | 32.1269 | 0.0041 | 5 | 3 |
86,388 | 2.45787 | 1.44391 | 1.08888 | 1.7699 | 77.75 | -0.2505 | 0.0719 | 0.3224 | 1,179.3815 | 0.182159 | -424.224395 | -424.215271 | -424.214327 | -424.257543 | 35.883 | CC1CC(O)C2CC12O | CC1CC(O)C2CC12O | true | CC1CC(C)C2(C)CC12 | C1CC2CC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
60,692 | 5.08939 | 0.78388 | 0.72775 | 2.1193 | 74.64 | -0.2497 | -0.0696 | 0.1801 | 1,509.4052 | 0.134891 | -455.129901 | -455.120763 | -455.119818 | -455.164918 | 32.118 | NC(C=O)=NC1COC1 | NC(C=O)=NC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 128.131 | 32.2934 | -1.0587 | 3 | 1 |
1,006 | 9.28384 | 2.00762 | 1.65067 | 0.9458 | 63.52 | -0.2176 | -0.0207 | 0.1969 | 695.0087 | 0.078838 | -306.113519 | -306.107793 | -306.106849 | -306.142861 | 21.464 | C#CC1=CC=CO1 | C#Cc1ccco1 | false | CCC1CCCC1 | c1ccoc1 | 92.097 | 26.643 | 1.2609 | 1 | 0 |
111,436 | 2.88633 | 1.54514 | 1.22604 | 2.459 | 78.07 | -0.2303 | 0.0646 | 0.2949 | 1,083.1264 | 0.172534 | -403.097607 | -403.089703 | -403.088759 | -403.130097 | 31.133 | COC1C2CC2C2NC12 | COC1C2CC2C2NC21 | false | CCC1C2CC2C2CC12 | C1C2CC2C2NC12 | 125.171 | 33.1057 | -0.0085 | 2 | 1 |
52,393 | 6.1213 | 0.54272 | 0.52063 | 3.738 | 80.91 | -0.2451 | -0.018 | 0.2271 | 2,083.8268 | 0.180888 | -424.219873 | -424.209931 | -424.208986 | -424.256896 | 34.253 | O=CCCCC1CCO1 | O=CCCCC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
124,262 | 3.97296 | 1.27935 | 0.97347 | 2.8512 | 66.35 | -0.2675 | -0.1213 | 0.1461 | 1,112.6138 | 0.087265 | -448.885323 | -448.877454 | -448.87651 | -448.918544 | 27.324 | CC(=O)C1=CN=NN=N1 | CC(=O)c1cnnnn1 | false | CC(C)C1CCCCC1 | c1cnnnn1 | 124.103 | 27.6265 | -0.5308 | 5 | 0 |
121,122 | 4.23982 | 0.73549 | 0.68251 | 0.8478 | 90.11 | -0.2499 | 0.0805 | 0.3304 | 1,783.0966 | 0.229118 | -389.504767 | -389.494468 | -389.493524 | -389.541089 | 37.825 | COCC1CCC(C)C1 | COCC1CCC(C)C1 | true | CCCC1CCC(C)C1 | C1CCCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
114,758 | 2.44131 | 1.49635 | 1.12398 | 3.0842 | 69.87 | -0.2447 | 0.0575 | 0.3021 | 1,119.8916 | 0.159605 | -460.135184 | -460.12666 | -460.125716 | -460.168644 | 32.705 | OCC1OC2CC2C1O | OCC1OC2CC2C1O | true | CCC1CC2CC2C1C | C1CC2CC2O1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
92,226 | 2.86581 | 1.74075 | 1.38501 | 0.6045 | 77.5 | -0.2269 | 0.088 | 0.3149 | 1,001.4656 | 0.173035 | -403.111915 | -403.104449 | -403.103505 | -403.143474 | 30.261 | CC1OC2CC3CN3C12 | CC1OC2CC3CN3C12 | true | CC1CC2CC3CC3C12 | C1C2OCC2N2CC12 | 125.171 | 33.234 | 0.2302 | 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 |
6,285 | 4.11405 | 1.09861 | 0.91015 | 1.567 | 69.49 | -0.2601 | 0.0164 | 0.2766 | 1,247.6825 | 0.153664 | -381.134202 | -381.125121 | -381.124177 | -381.167927 | 33.01 | CC(O)CC(N)C#N | CC(O)CC(N)C#N | true | CCC(C)CC(C)C | 114.148 | 29.8862 | -0.39182 | 3 | 2 | |
72,668 | 2.30059 | 1.51007 | 1.44169 | 2.0137 | 81.79 | -0.2432 | 0.0194 | 0.2626 | 1,062.8215 | 0.157354 | -385.82927 | -385.820444 | -385.8195 | -385.862587 | 33.811 | CC12CCC1(OC2)C#C | C#CC12CCC1(C)CO2 | false | CCC12CCC1(C)CC2 | C1CC2OCC12 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
48,339 | 2.13573 | 1.46027 | 1.0222 | 2.885 | 73.08 | -0.2566 | -0.0455 | 0.2112 | 1,150.8482 | 0.108365 | -420.604846 | -420.595974 | -420.59503 | -420.639438 | 32.007 | O=CC1(CC(=O)C1)C#C | C#CC1(C=O)CC(=O)C1 | false | CCC1(CC)CC(C)C1 | O=C1CCC1 | 122.123 | 31.571 | 0.1678 | 2 | 0 |
53,559 | 3.34351 | 0.74226 | 0.67959 | 0.1755 | 94.94 | -0.2377 | 0.065 | 0.3027 | 1,795.9267 | 0.203256 | -351.126449 | -351.115081 | -351.114137 | -351.164913 | 39.739 | CC#CCC1C(C)C1C | CC#CCC1C(C)C1C | true | CCCCC1C(C)C1C | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
77,886 | 2.18148 | 1.69639 | 1.31903 | 5.4507 | 70.43 | -0.2127 | 0.013 | 0.2256 | 1,040.1965 | 0.134784 | -455.115177 | -455.106074 | -455.10513 | -455.148563 | 33.622 | CN1C2C(O)C2(N)C1=O | CN1C(=O)C2(N)C(O)C12 | false | CC1C(C)C2(C)C(C)C12 | O=C1NC2CC12 | 128.131 | 29.4832 | -2.101 | 3 | 2 |
47,464 | 3.06579 | 1.11254 | 0.86925 | 4.6267 | 72.71 | -0.2412 | -0.0426 | 0.1986 | 1,288.7382 | 0.136851 | -418.04079 | -418.032241 | -418.031296 | -418.075111 | 30.824 | O=C1CCNC1CC#N | N#CCC1NCCC1=O | false | CCCC1CCCC1C | O=C1CCNC1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
32,327 | 3.24809 | 1.22651 | 0.90571 | 2.4359 | 72.26 | -0.1894 | 0.0279 | 0.2174 | 1,239.0624 | 0.135661 | -455.157644 | -455.148519 | -455.147575 | -455.19202 | 32.57 | CN1C(=N)OC=C1CO | Cn1c(CO)coc1=N | false | CCC1CCC(C)C1C | N=c1[nH]cco1 | 128.131 | 29.4565 | -0.41013 | 4 | 2 |
6,626 | 5.54001 | 0.77321 | 0.72606 | 3.7599 | 75.28 | -0.2392 | 0.0307 | 0.27 | 1,584.2357 | 0.139489 | -363.876204 | -363.865988 | -363.865044 | -363.915089 | 33.118 | CC#CCNC(C)=O | CC#CCNC(C)=O | true | CCCCCC(C)C | 111.144 | 32.1337 | 0.1458 | 1 | 1 | |
21,467 | 7.93077 | 1.18923 | 1.05472 | 2.6 | 58.91 | -0.258 | -0.0277 | 0.2303 | 1,022.8925 | 0.084158 | -414.631029 | -414.624376 | -414.623431 | -414.662769 | 23.342 | N=COC1=CON=C1 | N=COc1cnoc1 | false | CCCC1CCCC1 | c1cnoc1 | 112.088 | 25.9147 | 0.66047 | 4 | 1 |
6,688 | 4.5115 | 0.80861 | 0.77061 | 2.5281 | 69.87 | -0.2753 | 0.0111 | 0.2863 | 1,465.7955 | 0.116722 | -362.642739 | -362.633535 | -362.632591 | -362.678599 | 31.269 | CC(O)C#CCC#N | CC(O)C#CCC#N | true | CCCCCC(C)C | 109.128 | 29.6868 | 0.28428 | 2 | 1 | |
30,070 | 3.09656 | 1.24971 | 1.00458 | 3.6237 | 79.83 | -0.2194 | 0.0266 | 0.246 | 1,188.0736 | 0.136341 | -380.873422 | -380.864718 | -380.863774 | -380.907186 | 31.701 | CN1C=NC=C1CC#C | C#CCc1cncn1C | false | CCCC1CCCC1C | c1c[nH]cn1 | 120.155 | 35.745 | 0.5958 | 2 | 0 |
18,440 | 3.09535 | 2.06184 | 1.60528 | 3.5232 | 69.28 | -0.2209 | 0.027 | 0.2479 | 841.6176 | 0.131153 | -342.747564 | -342.740223 | -342.739279 | -342.779033 | 27.39 | CN1CC2C(C#N)C12 | CN1CC2C(C#N)C21 | false | CCC1C2CC(C)C12 | C1NC2CC12 | 108.144 | 29.011 | 0.06998 | 2 | 0 |
124,349 | 4.46616 | 1.15317 | 0.92232 | 1.7187 | 68.16 | -0.248 | -0.0686 | 0.1794 | 1,192.2482 | 0.101021 | -466.19765 | -466.189449 | -466.188505 | -466.230876 | 29.285 | CC(=O)N1N=NC(N)=N1 | CC(=O)n1nnc(N)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 127.107 | 28.5299 | -1.0846 | 6 | 1 |
16,577 | 2.98235 | 2.57205 | 2.1043 | 1.563 | 65.59 | -0.2473 | 0.0825 | 0.3298 | 752.9939 | 0.157837 | -384.962193 | -384.956039 | -384.955094 | -384.992161 | 25.217 | C1OC2CCCC1O2 | C1CC2COC(C1)O2 | false | C1CC2CCC(C1)C2 | C1CC2COC(C1)O2 | 114.144 | 28.464 | 0.9118 | 2 | 0 |
50,824 | 3.15859 | 1.02621 | 0.84108 | 2.2312 | 73.33 | -0.2505 | -0.0208 | 0.2297 | 1,363.7595 | 0.136833 | -455.160888 | -455.152199 | -455.151255 | -455.195554 | 30.55 | N=CNC(=O)C1CCO1 | N=CNC(=O)C1CCO1 | true | CCCC(C)C1CCC1 | C1COC1 | 128.131 | 31.2834 | -0.50143 | 3 | 2 |
30,731 | 2.87133 | 1.22058 | 0.92092 | 1.0984 | 87.56 | -0.1805 | 0.0575 | 0.238 | 1,341.3754 | 0.182341 | -383.30896 | -383.298676 | -383.297732 | -383.344402 | 37.116 | CNC1=C(C)C(C)=CN1 | CNc1[nH]cc(C)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 124.187 | 39.8134 | 1.67324 | 1 | 2 |
91,171 | 2.6927 | 1.76176 | 1.75271 | 1.2055 | 78.56 | -0.2262 | -0.0057 | 0.2205 | 927.424 | 0.161247 | -385.891734 | -385.884632 | -385.883688 | -385.922626 | 30.019 | CC1OC2C=CC1C=C2 | CC1OC2C=CC1C=C2 | true | CC1CC2CCC1CC2 | C1=CC2C=CC1CO2 | 122.167 | 36.105 | 1.5159 | 1 | 0 |
64,396 | 2.2256 | 1.55331 | 1.14868 | 3.4014 | 71.53 | -0.2669 | 0.0269 | 0.2938 | 1,106.5916 | 0.147289 | -439.101496 | -439.092635 | -439.091691 | -439.13538 | 33.077 | CC1(O)COCC1C#N | CC1(O)COCC1C#N | true | CCC1CCCC1(C)C | C1CCOC1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
24,252 | 3.96092 | 1.67691 | 1.2874 | 1.7804 | 70.1 | -0.2153 | 0.0052 | 0.2204 | 931.2795 | 0.116233 | -416.797866 | -416.791767 | -416.790823 | -416.82825 | 24.621 | C1C2CC3=C(OC=N3)N12 | c1nc2c(o1)N1CC1C2 | false | C1CC2CC3CC3C2C1 | c1nc2c(o1)N1CC1C2 | 122.127 | 31.341 | 0.4193 | 3 | 0 |
49,316 | 2.4264 | 1.87973 | 1.05918 | 6.1163 | 75.96 | -0.2511 | -0.0872 | 0.1639 | 1,041.8634 | 0.102477 | -432.913303 | -432.905818 | -432.904873 | -432.945567 | 27.633 | N=C1C=CC(=N)N1C=O | N=C1C=CC(=N)N1C=O | true | CCC1C(C)CCC1C | N=C1C=CC(=N)N1 | 123.115 | 32.4964 | -0.03086 | 3 | 2 |
69,980 | 2.46689 | 1.85498 | 1.37464 | 2.393 | 74.24 | -0.2122 | 0.0625 | 0.2747 | 991.6361 | 0.158829 | -422.968315 | -422.960359 | -422.959414 | -423.000005 | 32.788 | OC12CC1C1CCC21O | OC12CCC1C1CC12O | false | CC12CCC1C1CC12C | C1CC2C1C1CC21 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
45,241 | 3.45474 | 1.70298 | 1.53224 | 4.3299 | 71.19 | -0.2339 | 0.0056 | 0.2395 | 896.5167 | 0.140911 | -418.002656 | -417.996621 | -417.995677 | -418.032851 | 25.703 | O=C1NC2CN3CC2C13 | O=C1NC2CN3CC2C13 | true | CC1CC2CC3CC2C13 | O=C1NC2CN3CC2C13 | 124.143 | 30.7817 | -1.2012 | 2 | 1 |
28,495 | 3.01826 | 1.40695 | 0.97185 | 1.4965 | 85.36 | -0.2104 | -0.0259 | 0.1844 | 1,208.8937 | 0.148278 | -398.202927 | -398.194145 | -398.1932 | -398.236063 | 33.186 | CC1=NC=C(N)N=C1C | Cc1ncc(N)nc1C | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 123.159 | 35.9184 | 0.67564 | 3 | 1 |
11,107 | 4.6391 | 1.29693 | 1.13908 | 3.02 | 65.55 | -0.2555 | -0.0401 | 0.2154 | 1,052.2451 | 0.116877 | -399.795399 | -399.787203 | -399.786259 | -399.829079 | 27.754 | CN=C1CC(O1)C=O | CN=C1CC(C=O)O1 | false | CCC1CC(CC)C1 | N=C1CCO1 | 113.116 | 28.913 | 0.0025 | 3 | 0 |
107,392 | 3.13924 | 1.1407 | 0.94233 | 1.4291 | 88.93 | -0.2198 | 0.0238 | 0.2436 | 1,358.1248 | 0.194244 | -367.212145 | -367.202961 | -367.202016 | -367.245805 | 35.442 | CCC12NC1CC(C)=C2 | CCC12C=C(C)CC1N2 | false | CCC12CC(C)CC1C2 | C1=CC2NC2C1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
113,705 | 2.96108 | 0.97013 | 0.909 | 2.6055 | 82.64 | -0.2516 | 0.0629 | 0.3145 | 1,464.6359 | 0.202324 | -425.414686 | -425.403883 | -425.402939 | -425.450495 | 40.216 | CCC1OC1C(C)(C)O | CCC1OC1C(C)(C)O | true | CCC1CC1C(C)(C)C | C1CO1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
99,850 | 2.06193 | 1.27356 | 1.19431 | 3.4914 | 74.87 | -0.2488 | 0.0249 | 0.2737 | 1,208.6941 | 0.170007 | -436.461599 | -436.450919 | -436.449975 | -436.496669 | 39.263 | CC(N)C(N)(CO)C#N | CC(N)C(N)(C#N)CO | false | CCC(C)(CC)C(C)C | 129.163 | 33.2666 | -1.45302 | 4 | 3 | |
70,098 | 2.45957 | 1.89171 | 1.34016 | 2.3018 | 80.71 | -0.2274 | 0.0083 | 0.2357 | 1,007.537 | 0.16061 | -382.024866 | -382.017082 | -382.016138 | -382.056615 | 31.494 | CC12NC1C=CC21CN1 | CC12NC1C=CC21CN1 | true | CC12CC1CCC21CC1 | C1=CC2(CN2)C2NC12 | 122.171 | 35.2024 | -0.3713 | 2 | 2 |
12,348 | 3.27375 | 2.23595 | 1.38529 | 4.0405 | 64.29 | -0.2475 | -0.0184 | 0.2291 | 845.4506 | 0.121394 | -396.001485 | -395.99453 | -395.993586 | -396.032507 | 26.707 | OC1CN=CNC1=N | N=C1NC=NCC1O | false | CC1CCCCC1C | N=C1CCN=CN1 | 113.12 | 30.2282 | -1.04393 | 3 | 3 |
51,279 | 5.36027 | 0.92628 | 0.79369 | 2.6666 | 72.12 | -0.201 | -0.0167 | 0.1843 | 1,333.4274 | 0.11339 | -454.015592 | -454.007477 | -454.006532 | -454.048747 | 29.729 | O=CNC1=CNC(=O)C1 | O=CNC1=CNC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CC=CN1 | 126.115 | 30.0424 | -0.9063 | 2 | 2 |
31,848 | 5.07478 | 1.02985 | 0.86541 | 2.6088 | 79.78 | -0.2366 | -0.0344 | 0.2022 | 1,326.3157 | 0.13642 | -418.058586 | -418.050045 | -418.049101 | -418.092787 | 30.528 | COC1=CN=C(C)N=C1 | COc1cnc(C)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 124.143 | 33.321 | 0.79362 | 3 | 0 |
46,583 | 2.94147 | 1.79896 | 1.39403 | 3.5521 | 69.86 | -0.2573 | 0.0027 | 0.26 | 937.792 | 0.125675 | -437.845064 | -437.838145 | -437.8372 | -437.876256 | 27.407 | N=C1OCC23CCC12O3 | N=C1OCC23CCC12O3 | true | CC1CCC23CCC12C3 | N=C1OCC23CCC12O3 | 125.127 | 29.4597 | 0.29547 | 3 | 1 |
24,824 | 3.13636 | 1.51885 | 1.0233 | 7.2721 | 77.25 | -0.2318 | -0.0497 | 0.182 | 1,064.2254 | 0.090406 | -415.629875 | -415.622442 | -415.621498 | -415.662001 | 27.902 | O=C1N=CNC=C1C#C | C#Cc1c[nH]cnc1=O | false | CCC1CCCCC1C | O=c1cc[nH]cn1 | 120.111 | 32.7927 | -0.2488 | 2 | 1 |
28,881 | 2.34642 | 1.82649 | 1.03439 | 2.7389 | 79.49 | -0.2196 | 0.0046 | 0.2242 | 1,109.8146 | 0.138084 | -418.091269 | -418.083072 | -418.082127 | -418.123587 | 32.01 | CC1=C(N)C=CN=C1O | Cc1c(N)ccnc1O | false | CC1CCCC(C)C1C | c1ccncc1 | 124.143 | 35.0512 | 0.67782 | 3 | 2 |
104,307 | 2.74141 | 1.32664 | 1.26377 | 2.6961 | 81.63 | -0.2357 | 0.0738 | 0.3095 | 1,161.7317 | 0.194285 | -404.336729 | -404.327672 | -404.326728 | -404.370081 | 35.2 | CCC1(C)OCC2NC12 | CCC1(C)OCC2NC21 | false | CCC1(C)CCC2CC21 | C1OCC2NC12 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
10,860 | 3.36074 | 1.58469 | 1.36353 | 1.1788 | 77.93 | -0.2412 | 0.0812 | 0.3224 | 1,040.1699 | 0.201467 | -350.229903 | -350.221544 | -350.2206 | -350.262108 | 32.665 | CC1CCC(C)OC1 | CC1CCC(C)OC1 | true | CC1CCC(C)CC1 | C1CCOCC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
3,444 | 4.42189 | 2.70728 | 2.02436 | 1.8105 | 62.96 | -0.2549 | 0.0908 | 0.3457 | 695.0225 | 0.14981 | -309.721434 | -309.715012 | -309.714068 | -309.75144 | 24.921 | CC1CCC2OC12 | CC1CCC2OC12 | true | CC1CCC2CC12 | C1CC2OC2C1 | 98.145 | 27.059 | 1.1837 | 1 | 0 |
29,087 | 3.08622 | 1.44433 | 0.98996 | 4.1977 | 78.09 | -0.2045 | -0.031 | 0.1735 | 1,150.9469 | 0.125699 | -434.099091 | -434.090939 | -434.089995 | -434.131885 | 30.811 | CC1=COC(=N)C(=N)N1 | Cc1coc(=N)c(=N)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1[nH]ccoc1=N | 125.131 | 29.5051 | -0.12494 | 3 | 3 |
110,181 | 2.80256 | 1.15621 | 0.89798 | 2.8522 | 63.15 | -0.2995 | -0.0268 | 0.2727 | 1,227.026 | 0.10034 | -473.843683 | -473.83533 | -473.834386 | -473.877438 | 29.239 | OCC1C(OC1=O)C#N | N#CC1OC(=O)C1CO | false | CCC1CC(C)C1CC | O=C1CCO1 | 127.099 | 26.0688 | -0.95612 | 4 | 1 |
23,126 | 2.58479 | 1.22204 | 0.88071 | 2.4043 | 83.88 | -0.1854 | -0.0107 | 0.1747 | 1,330.1456 | 0.159375 | -419.183735 | -419.174621 | -419.173677 | -419.217606 | 34.192 | CCC1NC=CC1=NO | CCC1NC=CC1=NO | true | CCC1CCCC1CC | N=C1C=CNC1 | 126.159 | 35.5762 | 0.7121 | 3 | 2 |
81,952 | 2.32686 | 1.90627 | 1.15628 | 3.5485 | 77.05 | -0.216 | 0.0635 | 0.2794 | 1,086.4865 | 0.160003 | -419.238733 | -419.229873 | -419.228929 | -419.272377 | 32.365 | CN1C2CC2N(C)C1=O | CN1C(=O)N(C)C2CC21 | false | CC1C(C)C2CC2C1C | O=C1NC2CC2N1 | 126.159 | 33.115 | 0.1245 | 1 | 0 |
44,541 | 3.13681 | 1.4488 | 1.38894 | 3.0129 | 77.33 | -0.2356 | -0.0138 | 0.2218 | 1,014.2199 | 0.161008 | -385.892026 | -385.884844 | -385.8839 | -385.923795 | 29.284 | O=C1CC2C3CC3C2C1 | O=C1CC2C(C1)C1CC21 | false | CC1CC2C(C1)C1CC21 | O=C1CC2C(C1)C1CC21 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
129,516 | 5.26854 | 1.0029 | 0.8432 | 2.0505 | 65.67 | -0.2228 | 0.001 | 0.2237 | 1,260.2766 | 0.103512 | -466.225429 | -466.217606 | -466.216662 | -466.258318 | 28.834 | NC(=O)NC1=CNN=N1 | NC(=O)Nc1c[nH]nn1 | false | CC(C)CC1CCCC1 | c1c[nH]nn1 | 127.107 | 29.5888 | -0.7047 | 3 | 3 |
128,013 | 2.85854 | 1.39303 | 0.94207 | 2.9748 | 66.07 | -0.2666 | -0.0801 | 0.1865 | 1,153.6433 | 0.087304 | -486.021745 | -486.013459 | -486.012515 | -486.055739 | 27.893 | CN=C1ON=NN1C=O | CN=c1onnn1C=O | false | CCC1CCCC1CC | N=c1[nH]nno1 | 128.091 | 25.9235 | -1.5601 | 6 | 0 |
13,959 | 6.01566 | 1.25739 | 1.15865 | 2.73 | 63.5 | -0.2455 | 0.0127 | 0.2582 | 1,015.4488 | 0.118001 | -399.736396 | -399.729102 | -399.728157 | -399.768535 | 26.544 | N=COC12CC1OC2 | N=COC12COC1C2 | false | CCCC12CCC1C2 | C1OC2CC12 | 113.116 | 26.9567 | 0.15137 | 3 | 1 |
80,266 | 2.75828 | 1.52281 | 1.35963 | 4.0818 | 80.45 | -0.2359 | -0.0358 | 0.2001 | 1,031.4035 | 0.1492 | -401.952569 | -401.944695 | -401.94375 | -401.985058 | 30.445 | CC1C2OC(=N)C=CC12 | CC1C2C=CC(=N)OC12 | false | CC1CCC2C(C)C2C1 | N=C1C=CC2CC2O1 | 123.155 | 34.3937 | 1.18457 | 2 | 1 |
63,891 | 2.82602 | 1.79081 | 1.57732 | 1.6304 | 73.9 | -0.2414 | -0.0008 | 0.2406 | 943.2821 | 0.159381 | -423.024522 | -423.016876 | -423.015932 | -423.055922 | 31.39 | CC1(C)OC2OC1C=C2 | CC1(C)OC2C=CC1O2 | false | CC1(C)CC2CCC1C2 | C1=CC2OCC1O2 | 126.155 | 32.965 | 1.0763 | 2 | 0 |
5,478 | 3.44261 | 1.95199 | 1.24691 | 5.5225 | 66.64 | -0.2195 | -0.0429 | 0.1765 | 893.2122 | 0.096323 | -398.636178 | -398.629228 | -398.628284 | -398.667284 | 25.782 | NC1=C(OC=C1)C=O | Nc1ccoc1C=O | false | CCC1CCCC1C | c1ccoc1 | 111.1 | 28.5079 | 0.6743 | 3 | 1 |
123,361 | 7.28497 | 0.76818 | 0.73499 | 4.5508 | 69.41 | -0.2893 | -0.0513 | 0.2381 | 1,454.9031 | 0.100449 | -428.960524 | -428.952445 | -428.9515 | -428.994831 | 27.845 | C#CCCN1N=NN=N1 | C#CCCn1nnnn1 | false | CCCCC1CCCC1 | n1nn[nH]n1 | 123.119 | 29.062 | -0.9086 | 5 | 0 |
100,922 | 2.13229 | 1.11037 | 1.03081 | 2.4016 | 79.31 | -0.2145 | -0.0371 | 0.1774 | 1,355.2359 | 0.191257 | -441.471925 | -441.461027 | -441.460083 | -441.508308 | 38.715 | CCN(C)C(CO)C=O | CCN(C)C(C=O)CO | false | CCC(C)C(CC)CC | 131.175 | 35.2418 | -0.5021 | 3 | 1 | |
5,519 | 3.31889 | 1.89127 | 1.26491 | 1.2954 | 63.35 | -0.2336 | 0.0008 | 0.2344 | 925.7993 | 0.11931 | -399.830803 | -399.823102 | -399.822158 | -399.863266 | 27.397 | CC1=C(CO)OC=N1 | Cc1ncoc1CO | false | CCC1CCCC1C | c1cocn1 | 113.116 | 27.1628 | 0.47532 | 3 | 1 |
21,618 | 7.45347 | 1.38522 | 1.16861 | 6.502 | 55.73 | -0.2718 | -0.0592 | 0.2126 | 908.3227 | 0.06181 | -409.652611 | -409.646114 | -409.64517 | -409.683248 | 23.307 | NC1=NC(=NO1)C#N | N#Cc1noc(N)n1 | false | CCC1CCC(C)C1 | c1ncon1 | 110.076 | 23.4254 | -0.47652 | 5 | 1 |
91,298 | 2.63684 | 1.53341 | 1.15343 | 4.5403 | 79.08 | -0.2451 | 0.0153 | 0.2604 | 1,098.9498 | 0.16072 | -382.042719 | -382.034531 | -382.033586 | -382.075536 | 31.599 | CC1CC2NC(C#N)C12 | CC1CC2NC(C#N)C12 | true | CCC1CC2CC(C)C12 | C1CC2NCC12 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
36,593 | 2.5654 | 1.19021 | 1.00988 | 3.411 | 73.21 | -0.2633 | 0.0028 | 0.2661 | 1,203.0125 | 0.12414 | -396.924089 | -396.915186 | -396.914241 | -396.958541 | 32.023 | N#CCNC1(CC1)C#N | N#CCNC1(C#N)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 121.143 | 31.1937 | 0.15576 | 3 | 1 |
132,181 | 3.28188 | 1.38959 | 0.97624 | 2.7713 | 57.4 | -0.2559 | -0.0457 | 0.2102 | 1,036.3 | 0.065531 | -537.949523 | -537.942805 | -537.941861 | -537.981089 | 24.832 | FC1=NC(=N)C(F)=CO1 | N=c1nc(F)occ1F | false | CC1CCC(C)C(C)C1 | N=c1ccocn1 | 132.069 | 22.2737 | 0.43227 | 3 | 1 |
70,931 | 3.40493 | 1.42687 | 1.23298 | 1.9684 | 82.65 | -0.2263 | 0.0792 | 0.3055 | 1,103.6623 | 0.183208 | -387.02199 | -387.013993 | -387.013049 | -387.054259 | 32.383 | CC12CC3(CCCC13)O2 | CC12CC3(CCCC13)O2 | true | CC12CC3(CCCC13)C2 | C1CC2C3CC2(C1)O3 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
98,274 | 2.82006 | 0.98817 | 0.85175 | 2.5707 | 75.66 | -0.266 | 0.0133 | 0.2792 | 1,448.8615 | 0.17922 | -461.401809 | -461.390676 | -461.389732 | -461.4391 | 38.924 | COC(=O)C(C)C(C)O | COC(=O)C(C)C(C)O | true | CCC(C)C(C)C(C)C | 132.159 | 32.8608 | 0.1763 | 3 | 1 | |
103,398 | 2.34524 | 1.55054 | 1.40345 | 1.3517 | 76.8 | -0.2368 | 0.0033 | 0.2401 | 1,059.0184 | 0.158002 | -419.155094 | -419.146073 | -419.145129 | -419.188482 | 33.741 | COC1(C)C2CN2C1=N | COC1(C)C(=N)N2CC21 | false | CCC1(C)C(C)C2CC21 | N=C1CC2CN12 | 126.159 | 33.6347 | 0.06657 | 2 | 1 |
37,582 | 2.97429 | 2.61007 | 1.97513 | 0.7432 | 68.52 | -0.1995 | 0.0574 | 0.257 | 748.2074 | 0.128134 | -400.647716 | -400.642502 | -400.641558 | -400.676921 | 23.393 | O1C2C3C2N2C4C1C4C32 | O1C2C3C2N2C4C1C4C32 | true | C1C2C3C2C2C4C1C4C32 | O1C2C3C2N2C4C1C4C32 | 121.139 | 28.844 | -0.5516 | 2 | 0 |
131,721 | 6.55236 | 0.89054 | 0.80873 | 2.5089 | 63.63 | -0.2942 | -0.0941 | 0.2001 | 1,317.8311 | 0.089079 | -486.047762 | -486.039814 | -486.038869 | -486.081453 | 27.075 | OCC1=NN(C=O)N=N1 | O=Cn1nnc(CO)n1 | false | CCC1CCC(CC)C1 | c1nn[nH]n1 | 128.091 | 25.8883 | -1.7963 | 6 | 1 |
75,329 | 2.82462 | 1.7334 | 1.40922 | 1.5533 | 80.2 | -0.2237 | 0.0044 | 0.2281 | 997.7932 | 0.161074 | -385.900514 | -385.893165 | -385.892221 | -385.931885 | 29.976 | CC1=CCC2OC1C=C2 | CC1=CCC2C=CC1O2 | false | CC1CCC2CCC1C2 | C1=CC2C=CC(C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
103,709 | 2.88958 | 1.15953 | 0.96979 | 2.9373 | 81.01 | -0.2402 | 0.0244 | 0.2646 | 1,284.6206 | 0.170006 | -399.322446 | -399.312016 | -399.311072 | -399.357838 | 38.148 | CCC1(N)CC1(N)C#N | CCC1(N)CC1(N)C#N | true | CCC1(C)CC1(C)CC | C1CC1 | 125.175 | 34.3578 | -0.28132 | 3 | 2 |
68,257 | 2.29313 | 1.48897 | 1.41876 | 0.6165 | 89.41 | -0.2488 | 0.0494 | 0.2982 | 1,101.5913 | 0.18087 | -349.879649 | -349.870504 | -349.86956 | -349.91272 | 36.173 | CC12CC(C1)C2(C)C#C | C#CC1(C)C2CC1(C)C2 | false | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
129,117 | 5.12243 | 1.37554 | 1.09182 | 2.1717 | 69.4 | -0.2307 | -0.0133 | 0.2174 | 1,017.9462 | 0.105009 | -429.079984 | -429.073118 | -429.072174 | -429.111783 | 25.482 | N=C1CN2N=CN=C2N1 | N=C1Cn2ncnc2N1 | false | CC1CC2CCCC2C1 | N=C1Cn2ncnc2N1 | 123.119 | 31.3714 | -0.31913 | 4 | 2 |
22,565 | 2.16498 | 1.53173 | 1.06324 | 1.1585 | 70.96 | -0.2597 | -0.0154 | 0.2443 | 1,153.2052 | 0.145132 | -476.158515 | -476.148788 | -476.147844 | -476.192879 | 35.785 | CC1C(O)C(=NO)C1O | CC1C(O)C(=NO)C1O | true | CCC1C(C)C(C)C1C | N=C1CCC1 | 131.131 | 30.3991 | -0.8119 | 4 | 3 |
90,203 | 3.02443 | 1.7614 | 1.58273 | 1.7931 | 75.47 | -0.206 | 0.0554 | 0.2614 | 925.2373 | 0.147066 | -401.765762 | -401.758579 | -401.757635 | -401.796903 | 29.481 | CC1CC23OC4C2NC134 | CC1CC23OC4C2NC143 | false | CC1CC23CC4C2CC143 | C1CC23OC4C2NC143 | 123.155 | 31.0397 | -0.112 | 2 | 1 |
74,148 | 2.41923 | 1.47935 | 1.15456 | 5.3472 | 78.53 | -0.2589 | -0.0334 | 0.2255 | 1,143.9655 | 0.157491 | -423.100222 | -423.091003 | -423.090058 | -423.13371 | 34.56 | CC1=CC(=O)OC1(C)C | CC1=CC(=O)OC1(C)C | true | CC1CC(C)C(C)(C)C1 | O=C1C=CCO1 | 126.155 | 33.928 | 1.2681 | 2 | 0 |
61,687 | 2.1991 | 1.18237 | 0.95513 | 2.2413 | 80.78 | -0.2506 | -0.0303 | 0.2203 | 1,282.9869 | 0.130401 | -384.624555 | -384.614279 | -384.613335 | -384.659971 | 36.925 | CC(CC=O)(C#C)C#C | C#CC(C)(C#C)CC=O | false | CCCC(C)(CC)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
31,624 | 2.40147 | 1.47893 | 0.92596 | 2.2823 | 72.23 | -0.1799 | 0.0539 | 0.2338 | 1,229.2659 | 0.135832 | -455.17783 | -455.168515 | -455.167571 | -455.212382 | 32.831 | COC1=NC(O)=CN1C | COc1nc(O)cn1C | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 128.131 | 31.4248 | 0.1343 | 4 | 1 |
46,994 | 2.69649 | 1.79794 | 1.45894 | 2.0165 | 66.83 | -0.2416 | -0.0257 | 0.2159 | 929.3298 | 0.138305 | -458.99002 | -458.983026 | -458.982082 | -459.021559 | 27.373 | O=C1COC2CC1CO2 | O=C1COC2CC1CO2 | true | CC1CCC2CCC1C2 | O=C1COC2CC1CO2 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
84,372 | 2.2084 | 1.6047 | 1.22125 | 2.4979 | 71.86 | -0.2485 | -0.0045 | 0.244 | 1,084.231 | 0.157571 | -460.162285 | -460.153047 | -460.152103 | -460.195657 | 36.092 | CC1(O)C(O)C=CC1O | CC1(O)C(O)C=CC1O | true | CC1CCC(C)C1(C)C | C1=CCCC1 | 130.143 | 31.7774 | -0.971 | 3 | 3 |
28,081 | 5.02716 | 0.93357 | 0.79008 | 5.345 | 63.57 | -0.218 | -0.0039 | 0.2141 | 1,321.2292 | 0.089318 | -489.931434 | -489.923487 | -489.922543 | -489.964916 | 28.26 | NC1=NC(OC=O)=CO1 | Nc1nc(OC=O)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.087 | 27.6074 | -0.208 | 5 | 1 |
109,725 | 1.91695 | 1.14777 | 0.86447 | 1.6286 | 92.8 | -0.2126 | 0.0432 | 0.2558 | 1,496.747 | 0.191412 | -367.167585 | -367.156514 | -367.15557 | -367.205151 | 38.822 | CCN1C(C)C1C#CC | CC#CC1C(C)N1CC | false | CCCC1C(C)C1CC | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.