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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
86,816 | 4.06243 | 0.82865 | 0.77099 | 3.9387 | 80.17 | -0.2243 | 0.0382 | 0.2625 | 1,540.4351 | 0.182287 | -420.421961 | -420.412201 | -420.411257 | -420.457286 | 35.798 | CC1CN(CC(N)=O)C1 | CC1CN(CC(N)=O)C1 | true | CC(C)CC1CC(C)C1 | C1CNC1 | 128.175 | 34.7984 | -0.5766 | 2 | 1 |
22,243 | 3.0709 | 0.71866 | 0.67935 | 1.6643 | 82.8 | -0.2448 | 0.0099 | 0.2548 | 1,785.9065 | 0.190383 | -441.451698 | -441.440203 | -441.439259 | -441.489146 | 40.601 | CCCC(O)C(C)=NO | CCCC(O)C(C)=NO | true | CCCC(C)C(C)CC | 131.175 | 35.8103 | 0.9975 | 3 | 2 | |
114,502 | 2.7739 | 1.43285 | 1.1135 | 5.0183 | 68.56 | -0.2652 | 0.0086 | 0.2738 | 1,112.6085 | 0.135485 | -458.957985 | -458.949912 | -458.948968 | -458.991193 | 29.607 | COC1CC2OC(=O)C12 | COC1CC2OC(=O)C12 | true | CCC1CC2CC(C)C12 | O=C1OC2CCC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
51,730 | 3.30909 | 0.95472 | 0.81764 | 1.503 | 76.73 | -0.2498 | -0.0242 | 0.2256 | 1,403.0316 | 0.157318 | -423.002282 | -422.993341 | -422.992397 | -423.037171 | 32.391 | O=CCC1CCC11CO1 | O=CCC1CCC12CO2 | false | CCCC1CCC12CC2 | C1CC2(C1)CO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
124,306 | 3.92133 | 0.9816 | 0.92655 | 4.244 | 74.32 | -0.231 | -0.0084 | 0.2226 | 1,286.8763 | 0.136312 | -418.052693 | -418.044009 | -418.043065 | -418.087849 | 30.936 | CC(=O)CC1=NNC=C1 | CC(=O)Cc1cc[nH]n1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 124.143 | 32.9727 | 0.5412 | 2 | 1 |
29,567 | 2.40256 | 1.80742 | 1.03146 | 8.0947 | 69.94 | -0.1907 | -0.0115 | 0.1792 | 1,057.297 | 0.101436 | -473.860315 | -473.852328 | -473.851384 | -473.892447 | 30.573 | OC1=CNC=C(O)C1=O | O=c1c(O)c[nH]cc1O | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 127.099 | 30.3923 | -0.2139 | 3 | 3 |
112,635 | 2.67212 | 1.21368 | 0.88975 | 4.3904 | 83.8 | -0.2312 | -0.02 | 0.2112 | 1,358.6846 | 0.170721 | -403.212435 | -403.202982 | -403.202038 | -403.247266 | 34.206 | CCN1CC(C)=CC1=O | CCN1CC(C)=CC1=O | true | CCC1CC(C)CC1C | O=C1C=CCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
57,920 | 3.22455 | 0.90086 | 0.7707 | 4.8532 | 81.73 | -0.2424 | -0.0111 | 0.2312 | 1,561.3914 | 0.180609 | -420.463381 | -420.452509 | -420.451565 | -420.500478 | 38.235 | CC(C)C(=N)NC(C)=O | CC(=O)NC(=N)C(C)C | false | CC(C)CC(C)C(C)C | 128.175 | 36.3814 | 0.75577 | 2 | 2 | |
22,062 | 4.13696 | 0.78072 | 0.74591 | 2.1482 | 69.5 | -0.2493 | 0.003 | 0.2522 | 1,520.622 | 0.133698 | -492.287276 | -492.277136 | -492.276192 | -492.323459 | 35.471 | CC(COC(N)=O)=NO | CC(COC(N)=O)=NO | true | CCC(C)CCC(C)C | 132.119 | 30.4309 | -0.0682 | 4 | 2 | |
81,180 | 3.06727 | 1.1318 | 0.98482 | 2.5497 | 73.91 | -0.2571 | 0.0026 | 0.2598 | 1,239.8226 | 0.14697 | -439.029501 | -439.021056 | -439.020112 | -439.06343 | 31.068 | CC1N2CC1(C2)OC=O | CC1N2CC1(OC=O)C2 | false | CCCC12CC(C1)C2C | C1C2CN1C2 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
5,180 | 7.81162 | 1.20657 | 1.07978 | 2.8525 | 57.89 | -0.2377 | -0.0179 | 0.2198 | 1,000.5416 | 0.085025 | -414.705457 | -414.698786 | -414.697842 | -414.737051 | 23.44 | O=COC1=CN=CN1 | O=COc1cnc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 112.088 | 25.2797 | -0.0551 | 3 | 1 |
89,485 | 2.6478 | 1.4794 | 1.29732 | 1.3118 | 83.62 | -0.25 | 0.0763 | 0.3263 | 1,117.3832 | 0.208211 | -388.319794 | -388.311434 | -388.31049 | -388.352053 | 34.539 | CC1CC2(O)CCC1C2 | CC1CC2(O)CCC1C2 | true | CC1CC2(C)CCC1C2 | C1CC2CCC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
87,482 | 4.0443 | 1.13074 | 1.0369 | 2.4623 | 80.57 | -0.2326 | 0.061 | 0.2936 | 1,223.4381 | 0.169852 | -403.037223 | -403.028459 | -403.027515 | -403.070397 | 33.737 | CC1C2CN1C21CC1O | CC1C2CN1C21CC1O | true | CC1C2CC1C21CC1C | C1C2CN1C21CC1 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
5,327 | 4.60642 | 1.55472 | 1.20024 | 1.498 | 71.08 | -0.1863 | 0.0295 | 0.2158 | 995.4528 | 0.142671 | -363.871619 | -363.863789 | -363.862844 | -363.903952 | 28.93 | CN(C)C1=COC=C1 | CN(C)c1ccoc1 | false | CC(C)C1CCCC1 | c1ccoc1 | 111.144 | 33.035 | 1.3456 | 2 | 0 |
62,288 | 3.4488 | 1.52797 | 1.33282 | 1.4738 | 73.92 | -0.2501 | 0.0243 | 0.2743 | 973.1785 | 0.123617 | -400.645965 | -400.638346 | -400.637402 | -400.677684 | 30.127 | OC1(C#C)C2C3CC1N23 | C#CC1(O)C2CC3C1N32 | false | CCC1(C)C2CC3C2C31 | C1C2CC3C1N23 | 121.139 | 31.6028 | -0.8106 | 2 | 1 |
67,716 | 2.25108 | 2.02698 | 1.71234 | 2.6237 | 66.32 | -0.2221 | 0.0658 | 0.2879 | 890.7099 | 0.137418 | -458.932327 | -458.925319 | -458.924375 | -458.963476 | 28.149 | OC12C3OCC1COC23 | OC12C3COC1C2OC3 | false | CC12C3CCC1C2CC3 | C1OC2C3OCC1C23 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
33,936 | 3.28978 | 1.42756 | 1.24486 | 0.793 | 78.2 | -0.2334 | 0.0446 | 0.2781 | 1,039.4321 | 0.13565 | -384.61836 | -384.610913 | -384.609968 | -384.649907 | 30.362 | C#CC12CC1OC1CC21 | C#CC12CC1OC1CC12 | false | CCC12CC1CC1CC12 | C1C2OC3CC3C12 | 120.151 | 32.651 | 0.797 | 1 | 0 |
33,842 | 4.70118 | 1.07814 | 1.00665 | 4.2338 | 71.81 | -0.2645 | -0.0079 | 0.2566 | 1,159.5201 | 0.112481 | -416.741526 | -416.73402 | -416.733076 | -416.77365 | 28.545 | N#CC12CC3(CN3)C1O2 | N#CC12CC3(CN3)C1O2 | true | CCC12CC1C1(CC1)C2 | C1NC12CC1OC12 | 122.127 | 28.5677 | -0.60672 | 3 | 1 |
42,142 | 1.86733 | 1.78844 | 1.04298 | 1.392 | 81.32 | -0.2391 | 0.0792 | 0.3183 | 1,219.5707 | 0.208161 | -425.408339 | -425.399612 | -425.398667 | -425.441358 | 34.31 | C1CCOCCCOC1 | C1CCOCCCOC1 | true | C1CCCCCCCC1 | C1CCOCCCOC1 | 130.187 | 35.489 | 1.2035 | 2 | 0 |
120,513 | 5.56473 | 0.63514 | 0.61522 | 0.9242 | 93.69 | -0.2526 | 0.0515 | 0.3042 | 1,900.2413 | 0.204375 | -351.121228 | -351.111033 | -351.110088 | -351.156891 | 37.932 | CCCC1CC(C1)C#C | C#CC1CC(CCC)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
94,156 | 2.0423 | 1.55708 | 1.31573 | 3.307 | 74.9 | -0.2259 | -0.0282 | 0.1978 | 1,113.7697 | 0.168559 | -440.28204 | -440.272129 | -440.271184 | -440.317465 | 36.282 | CC(=O)C1(C)NCC1O | CC(=O)C1(C)NCC1O | true | CC(C)C1(C)CCC1C | C1CNC1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
22,836 | 3.07923 | 1.23845 | 0.95193 | 1.1642 | 85.59 | -0.2227 | -0.0267 | 0.196 | 1,232.5877 | 0.1485 | -401.919109 | -401.910816 | -401.909872 | -401.952482 | 31.664 | ON=C1CC=CCC=C1 | ON=C1C=CCC=CC1 | false | CCC1CCCCCC1 | N=C1C=CCC=CC1 | 123.155 | 36.7355 | 1.7228 | 2 | 1 |
75,256 | 2.79571 | 1.66849 | 1.37244 | 1.798 | 80 | -0.2217 | 0.017 | 0.2387 | 1,017.489 | 0.159947 | -385.845593 | -385.837972 | -385.837028 | -385.87721 | 30.65 | CC1=CCC23CC12CO3 | CC1=CCC23CC12CO3 | true | CC1CCC23CCC12C3 | C1=CC23COC2(C1)C3 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
53,345 | 3.62183 | 0.98197 | 0.89235 | 2.1657 | 81.32 | -0.223 | 0.0307 | 0.2537 | 1,377.0029 | 0.147044 | -401.866797 | -401.857933 | -401.856989 | -401.902441 | 31.655 | CC#CC1OC2CNC12 | CC#CC1OC2CNC12 | true | CCCC1CC2CCC12 | C1OC2CNC12 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
129,240 | 3.3993 | 1.13037 | 0.89898 | 3.7698 | 65.89 | -0.2296 | -0.0416 | 0.188 | 1,212.0501 | 0.100232 | -466.155207 | -466.146831 | -466.145887 | -466.18992 | 28.84 | N=C1NN=NN1CC=O | N=c1[nH]nnn1CC=O | false | CCCC1CCCC1C | N=c1[nH]nn[nH]1 | 127.107 | 26.2914 | -1.71543 | 5 | 2 |
100,222 | 2.62306 | 1.14707 | 0.98252 | 4.2487 | 81.34 | -0.2444 | 0.0275 | 0.272 | 1,289.625 | 0.156364 | -382.037729 | -382.027277 | -382.026333 | -382.072892 | 37.932 | CNC(C)(CC#C)C#N | C#CCC(C)(C#N)NC | false | CCCC(C)(CC)CC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
35,394 | 2.92813 | 1.54884 | 1.28274 | 0.8964 | 83.8 | -0.2329 | 0.0493 | 0.2822 | 1,041.5182 | 0.159752 | -348.663265 | -348.655694 | -348.65475 | -348.695001 | 31.144 | C#CC1CC2C3CC3C12 | C#CC1CC2C3CC3C12 | true | CCC1CC2C3CC3C12 | C1CC2C1C1CC21 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
60,817 | 2.40491 | 1.29548 | 1.06785 | 2.5567 | 76.33 | -0.2356 | -0.024 | 0.2116 | 1,217.2489 | 0.168576 | -440.257161 | -440.247496 | -440.246552 | -440.29203 | 35.438 | CC(C(O)C=O)N1CC1 | CC(C(O)C=O)N1CC1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
75,769 | 2.42955 | 1.3222 | 1.15086 | 2.6182 | 80.18 | -0.2633 | 0.0151 | 0.2784 | 1,168.9688 | 0.144823 | -401.923162 | -401.913726 | -401.912782 | -401.957134 | 35.226 | CC1C(=N)OC1(C)C#C | C#CC1(C)OC(=N)C1C | false | CCC1(C)CC(C)C1C | N=C1CCO1 | 123.155 | 35.2137 | 1.02187 | 2 | 1 |
77,023 | 2.96264 | 1.06548 | 0.96752 | 2.7295 | 79.08 | -0.2525 | 0.0066 | 0.2591 | 1,261.6546 | 0.133771 | -380.814183 | -380.804717 | -380.803773 | -380.848922 | 33.943 | CN1C(CC#C)C1C#N | C#CCC1C(C#N)N1C | false | CCCC1C(C)C1CC | C1CN1 | 120.155 | 34.402 | 0.21588 | 2 | 0 |
17,980 | 3.95086 | 1.74753 | 1.49811 | 1.6549 | 69.71 | -0.2437 | 0.0412 | 0.2849 | 870.3742 | 0.130399 | -346.530544 | -346.523456 | -346.522511 | -346.562089 | 27.087 | C#CC1CC2OCC12 | C#CC1CC2OCC12 | true | CCC1CC2CCC12 | C1CC2OCC12 | 108.14 | 30.17 | 0.6545 | 1 | 0 |
124,760 | 3.9371 | 1.00144 | 0.82548 | 2.2452 | 78.81 | -0.2325 | 0.024 | 0.2565 | 1,408.0136 | 0.159604 | -419.240251 | -419.230913 | -419.229969 | -419.274757 | 34.275 | CC(O)C1=CC(C)=NN1 | Cc1cc(C(C)O)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 126.159 | 33.9585 | 0.77142 | 2 | 2 |
91,694 | 3.00026 | 1.26387 | 1.08808 | 3.9699 | 68.74 | -0.2407 | -0.023 | 0.2177 | 1,129.1124 | 0.135823 | -458.939217 | -458.931366 | -458.930422 | -458.97182 | 29.79 | OC1CC2OC1C2C=O | O=CC1C2CC(O)C1O2 | false | CCC1C2CC(C)C1C2 | C1CC2CC1O2 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
67,813 | 2.94086 | 1.84313 | 1.5843 | 1.3563 | 78.59 | -0.2214 | 0.0155 | 0.2369 | 932.6052 | 0.161754 | -385.89878 | -385.891885 | -385.890941 | -385.929467 | 29.269 | CC12C=CC3CC1C2O3 | CC12C=CC3CC1C2O3 | true | CC12CCC3CC1C2C3 | C1=CC2C3CC1OC23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
104,538 | 2.65236 | 1.23203 | 1.03765 | 3.4149 | 71.41 | -0.2622 | 0.0124 | 0.2746 | 1,186.5613 | 0.147058 | -439.068162 | -439.059031 | -439.058087 | -439.102772 | 32.717 | OCC1(CC#N)COC1 | N#CCC1(CO)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 127.143 | 30.5678 | -0.09102 | 3 | 1 |
75,046 | 2.62672 | 1.40378 | 1.01284 | 0.3732 | 96.74 | -0.2055 | -0.0232 | 0.1823 | 1,246.8233 | 0.184205 | -349.972618 | -349.96408 | -349.963135 | -350.005437 | 33.477 | CC1=CC=CCCC=C1 | CC1=CC=CCCC=C1 | true | CC1CCCCCCC1 | C1=CC=CCCC=C1 | 120.195 | 41.271 | 2.8389 | 0 | 0 |
107,121 | 3.87922 | 1.11637 | 1.073 | 2.9801 | 68.3 | -0.2481 | 0.0413 | 0.2894 | 1,181.0261 | 0.132963 | -458.865612 | -458.857094 | -458.85615 | -458.898866 | 32.057 | CC12OC1C1(CO)OC21 | CC12OC1C1(CO)OC21 | true | CCC12CC1C1(C)CC12 | O1C2C1C1OC21 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
52,607 | 2.16047 | 1.04271 | 0.96244 | 3.359 | 81.46 | -0.2362 | -0.0192 | 0.217 | 1,406.2135 | 0.153468 | -423.023917 | -423.012375 | -423.011431 | -423.06239 | 39.444 | CC#CC(C)(O)C(C)=O | CC#CC(C)(O)C(C)=O | true | CCCC(C)(C)C(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
503 | 12.11679 | 1.70392 | 1.61189 | 3.1684 | 45.39 | -0.2579 | -0.0377 | 0.2203 | 701.3499 | 0.083436 | -322.45625 | -322.449687 | -322.448743 | -322.487435 | 21.048 | O=CCNC=O | O=CCNC=O | true | CCCCCC | 87.078 | 20.1307 | -1.0687 | 2 | 1 | |
101,041 | 2.67163 | 1.11399 | 0.8923 | 1.6618 | 74.87 | -0.2316 | 0.0624 | 0.294 | 1,365.0427 | 0.180114 | -461.322945 | -461.31273 | -461.311786 | -461.358397 | 37.76 | COC1(CC1)C(O)CO | COC1(C(O)CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
48,976 | 3.54785 | 1.59954 | 1.24379 | 1.6336 | 71.26 | -0.239 | -0.0693 | 0.1697 | 955.9126 | 0.111345 | -416.66882 | -416.661644 | -416.6607 | -416.700525 | 27.589 | O=CC12CN=C3NC1C23 | O=CC12CN=C3NC1C32 | false | CCC12CCC3CC1C32 | C1N=C2NC3C1C23 | 122.127 | 31.2127 | -0.8146 | 3 | 1 |
31,850 | 5.13924 | 1.05683 | 0.88214 | 1.7322 | 78.38 | -0.2022 | -0.0352 | 0.167 | 1,272.2831 | 0.125958 | -434.118007 | -434.109909 | -434.108965 | -434.15069 | 30.239 | COC1=CN=C(N)C=N1 | COc1cnc(N)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 125.131 | 32.9964 | 0.0674 | 4 | 1 |
12,321 | 3.09811 | 2.10124 | 1.30516 | 4.8492 | 73.44 | -0.2075 | -0.0249 | 0.1826 | 930.5555 | 0.143942 | -363.90884 | -363.901229 | -363.900284 | -363.940555 | 28.678 | CC1=CNCCC1=O | CC1=CNCCC1=O | true | CC1CCCCC1C | O=C1C=CNCC1 | 111.144 | 31.3837 | 0.4526 | 2 | 1 |
46,307 | 3.23133 | 1.39803 | 1.26225 | 3.7181 | 66.74 | -0.2408 | 0.0056 | 0.2464 | 1,006.4006 | 0.114331 | -453.972985 | -453.965484 | -453.96454 | -454.005559 | 27.294 | O=C1NCC11COC=N1 | O=C1NCC12COC=N2 | false | CC1CCC12CCCC2 | O=C1NCC12COC=N2 | 126.115 | 30.1847 | -1.0865 | 3 | 1 |
94,747 | 3.90455 | 1.14374 | 1.00284 | 1.8736 | 82.59 | -0.2497 | 0.0276 | 0.2773 | 1,232.2752 | 0.158482 | -385.860367 | -385.851814 | -385.85087 | -385.893194 | 33.302 | CC1CCC2(OC12)C#C | C#CC12CCC(C)C1O2 | false | CCC12CCC(C)C1C2 | C1CC2OC2C1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
25,306 | 2.7496 | 1.32776 | 0.89539 | 2.9433 | 77.13 | -0.251 | -0.0812 | 0.1698 | 1,190.1383 | 0.101935 | -436.754499 | -436.74687 | -436.745926 | -436.787051 | 27.553 | O=CC1=C(C=O)C=CN1 | O=Cc1cc[nH]c1C=O | false | CCC1CCCC1CC | c1cc[nH]c1 | 123.111 | 31.5677 | 0.6397 | 2 | 1 |
102,583 | 2.47425 | 1.03677 | 0.82654 | 3.5265 | 74.8 | -0.2432 | 0.0654 | 0.3086 | 1,431.1131 | 0.181536 | -461.331367 | -461.321314 | -461.32037 | -461.366579 | 37.311 | OCC(CO)C1CC1O | OCC(CO)C1CC1O | true | CCC(CC)C1CC1C | C1CC1 | 132.159 | 31.7754 | -1.032 | 3 | 3 |
4,700 | 6.22265 | 1.35171 | 1.11048 | 5.635 | 66.44 | -0.2128 | -0.0138 | 0.199 | 965.3982 | 0.085628 | -377.57445 | -377.567605 | -377.566661 | -377.605404 | 25.367 | OC1=CC=C(N1)C#N | N#Cc1ccc(O)[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 108.1 | 27.1725 | 0.59198 | 2 | 2 |
51,635 | 4.18892 | 1.00693 | 0.99637 | 2.8564 | 76.82 | -0.2298 | 0.0284 | 0.2582 | 1,249.6728 | 0.162331 | -419.193333 | -419.185637 | -419.184693 | -419.226566 | 29.631 | O=CNC1CN2CC1C2 | O=CNC1CN2CC1C2 | true | CCCC1CC2CC1C2 | C1CN2CC1C2 | 126.159 | 32.9177 | -0.9536 | 2 | 1 |
5,172 | 5.82977 | 1.43658 | 1.15257 | 5.0817 | 68.14 | -0.1898 | 0.0074 | 0.1972 | 965.7687 | 0.108947 | -378.77639 | -378.769163 | -378.768218 | -378.808614 | 26.359 | O=CNC1=CC=CN1 | O=CNc1ccc[nH]1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 110.116 | 30.4794 | 0.583 | 1 | 2 |
133,143 | 2.09013 | 0.93992 | 0.67442 | 2.2185 | 59.07 | -0.2513 | -0.0847 | 0.1666 | 1,517.0342 | 0.068805 | -513.950752 | -513.939191 | -513.938247 | -513.994068 | 33.55 | CC1=C(F)C(=O)N=NO1 | Cc1onnc(=O)c1F | false | CC1CCCC(C)C1C | O=c1cconn1 | 130.078 | 25.263 | -0.12268 | 4 | 0 |
89,329 | 1.95301 | 1.74597 | 1.10992 | 3.6179 | 82.12 | -0.2445 | 0.011 | 0.2555 | 1,160.6715 | 0.158933 | -382.057602 | -382.048609 | -382.047665 | -382.090964 | 33.903 | CC1CC2(C)NC12C#N | CC1CC2(C)NC12C#N | true | CCC12CC1(C)CC2C | C1CC2NC12 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
68,506 | 2.52348 | 1.90023 | 1.4818 | 3.1992 | 75.64 | -0.2311 | -0.0065 | 0.2246 | 952.3425 | 0.148321 | -401.911038 | -401.903596 | -401.902652 | -401.942558 | 29.944 | CC12CC(C3CN13)C2=O | CC12CC(C1=O)C1CN12 | false | CC1C2CC1(C)C1CC21 | O=C1C2CC1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
121,006 | 3.39149 | 0.95172 | 0.82605 | 2.0795 | 77.45 | -0.249 | 0.0299 | 0.2789 | 1,477.438 | 0.170034 | -440.316977 | -440.307451 | -440.306507 | -440.352223 | 33.946 | CCOC1CN=C(C)O1 | CCOC1CN=C(C)O1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
2,690 | 16.65765 | 0.84381 | 0.81949 | 2.8736 | 69.95 | -0.2451 | 0.0279 | 0.273 | 1,428.98 | 0.157851 | -326.977685 | -326.968614 | -326.967669 | -327.012319 | 30.143 | CCCOC=NC | CCCOC=NC | true | CCCCCCC | 101.149 | 30.659 | 1.0711 | 2 | 0 | |
93,655 | 2.34851 | 1.42933 | 1.14489 | 2.5171 | 85.07 | -0.2312 | -0.0122 | 0.219 | 1,223.04 | 0.204703 | -388.344277 | -388.334379 | -388.333435 | -388.378599 | 37.761 | CC1CCC(C)(C)C1=O | CC1CCC(C)(C)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
45,085 | 2.41098 | 2.05008 | 1.422 | 3.7669 | 74.96 | -0.2422 | 0.0076 | 0.2498 | 949.0135 | 0.150481 | -401.949114 | -401.94211 | -401.941166 | -401.980314 | 28.471 | O=C1CC2CC2C2CN12 | O=C1CC2CC2C2CN12 | true | CC1CC2CC2C2CC12 | O=C1CC2CC2C2CN12 | 123.155 | 31.715 | 0.237 | 1 | 0 |
49,717 | 2.86787 | 1.46955 | 1.10559 | 5.3278 | 76.76 | -0.2453 | -0.0205 | 0.2248 | 1,104.9498 | 0.137072 | -418.011702 | -418.003765 | -418.002821 | -418.044732 | 29.227 | N=CN1C2CCC2C1=O | N=CN1C(=O)C2CCC21 | false | CCC1C(C)C2CCC12 | O=C1NC2CCC12 | 124.143 | 32.1417 | 0.21427 | 2 | 1 |
25,953 | 4.90522 | 1.01284 | 0.9731 | 3.6421 | 68.16 | -0.2349 | 0.0051 | 0.24 | 1,229.8615 | 0.112663 | -453.97462 | -453.966554 | -453.96561 | -454.008363 | 28.621 | CC(=N)OC1=CN=CO1 | CC(=N)Oc1cnco1 | false | CC(C)CC1CCCC1 | c1cocn1 | 126.115 | 30.5317 | 1.05057 | 4 | 1 |
115,820 | 4.20734 | 0.88578 | 0.80333 | 1.8603 | 85.79 | -0.2534 | 0.0748 | 0.3282 | 1,519.951 | 0.206018 | -388.295331 | -388.286105 | -388.285161 | -388.329943 | 35.312 | CCC1CCC2(CO2)C1 | CCC1CCC2(CO2)C1 | true | CCC1CCC2(CC2)C1 | C1CCC2(C1)CO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
76,141 | 2.16383 | 1.26927 | 1.11005 | 3.1672 | 84.52 | -0.241 | 0.0285 | 0.2695 | 1,274.6595 | 0.192216 | -404.388143 | -404.377411 | -404.376466 | -404.423313 | 39.733 | CC1C(C(N)=O)C1(C)C | CC1C(C(N)=O)C1(C)C | true | CC(C)C1C(C)C1(C)C | C1CC1 | 127.187 | 35.6294 | 0.7638 | 1 | 1 |
18,207 | 4.45911 | 1.73574 | 1.4265 | 5.7085 | 61.33 | -0.2492 | 0.024 | 0.2732 | 847.2622 | 0.108777 | -378.70299 | -378.696377 | -378.695433 | -378.733926 | 24.689 | N#CC1NCC2OC12 | N#CC1NCC2OC12 | true | CCC1CCC2CC12 | C1NCC2OC12 | 110.116 | 26.0647 | -0.75082 | 3 | 1 |
133,596 | 3.22268 | 1.32874 | 1.18164 | 1.3713 | 50.66 | -0.2696 | 0.0063 | 0.2758 | 993.9573 | 0.086924 | -584.264994 | -584.25759 | -584.256645 | -584.297893 | 26.406 | FC(F)(F)C1CN=CO1 | FC(F)(F)C1CN=CO1 | true | CC(C)(C)C1CCCC1 | C1=NCCO1 | 139.076 | 24.287 | 0.9758 | 2 | 0 |
73,877 | 2.27992 | 1.65887 | 0.97182 | 4.5739 | 70.63 | -0.2615 | -0.0861 | 0.1755 | 1,137.9497 | 0.111436 | -457.832445 | -457.82405 | -457.823106 | -457.865917 | 29.499 | CC1=C(C=O)C(=O)OC1 | CC1=C(C=O)C(=O)OC1 | true | CCC1C(C)CCC1C | O=C1C=CCO1 | 126.111 | 29.723 | 0.0586 | 3 | 0 |
695 | 8.06963 | 4.05535 | 4.05535 | 0 | 57.31 | -0.2893 | 0.1064 | 0.3958 | 432.3178 | 0.121716 | -233.217482 | -233.213109 | -233.212165 | -233.244779 | 17.897 | C1C2C3CC2C13 | C1C2C3CC2C13 | true | C1C2C3CC2C13 | C1C2C3CC2C13 | 80.13 | 23.194 | 1.2722 | 0 | 0 |
122,683 | 4.75536 | 0.59836 | 0.55371 | 1.2867 | 89.4 | -0.2611 | 0.081 | 0.342 | 2,055.1423 | 0.229872 | -389.508503 | -389.498034 | -389.49709 | -389.546168 | 37.659 | OCCCC1CCCC1 | OCCCC1CCCC1 | true | CCCCC1CCCC1 | C1CCCC1 | 128.215 | 38.2778 | 1.9491 | 1 | 1 |
64,370 | 2.08306 | 1.80778 | 1.3786 | 1.6689 | 77.49 | -0.2472 | 0.0811 | 0.3283 | 1,065.0722 | 0.181087 | -424.22084 | -424.211775 | -424.210831 | -424.254456 | 34.965 | CC1(C)OCCC11CO1 | CC1(C)OCCC12CO2 | false | CC1(C)CCCC12CC2 | C1CC2(CO1)CO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
20,019 | 4.95535 | 1.05193 | 0.94893 | 2.5359 | 72.57 | -0.2465 | 0.0727 | 0.3192 | 1,267.249 | 0.164984 | -365.013822 | -365.005293 | -365.004349 | -365.047654 | 30.847 | CCC1NC1C1CO1 | CCC1NC1C1CO1 | true | CCC1CC1C1CC1 | C1NC1C1CO1 | 113.16 | 30.7427 | 0.1356 | 2 | 1 |
39,734 | 3.71979 | 1.53997 | 1.34074 | 0.9012 | 87.18 | -0.2039 | -0.0325 | 0.1714 | 1,009.1576 | 0.159883 | -348.632847 | -348.625879 | -348.624935 | -348.663744 | 29.487 | C1CC11C2C3CC=C1C23 | C1=C2C3C(C1)C3C21CC1 | false | C1CC2C3C1C3C21CC1 | C1=C2C3C(C1)C3C21CC1 | 118.179 | 34.837 | 1.9725 | 0 | 0 |
17,613 | 4.028 | 1.32273 | 1.13234 | 3.2581 | 69.49 | -0.2624 | -0.025 | 0.2374 | 1,094.2323 | 0.152404 | -384.952811 | -384.944185 | -384.943241 | -384.98634 | 31.513 | CC(O)C(=O)C1CC1 | CC(O)C(=O)C1CC1 | true | CC(C)C(C)C1CC1 | C1CC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
104,427 | 2.9963 | 1.16744 | 1.05554 | 1.1989 | 87.61 | -0.2421 | 0.0232 | 0.2653 | 1,285.9377 | 0.205834 | -388.302433 | -388.293007 | -388.292063 | -388.336154 | 36.496 | CCC1(C)COCC=C1 | CCC1(C)C=CCOC1 | false | CCC1(C)CCCCC1 | C1=CCOCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
20,006 | 4.31441 | 1.34211 | 1.16989 | 4.1889 | 66.17 | -0.246 | -0.0305 | 0.2155 | 1,023.1138 | 0.131031 | -379.869154 | -379.861545 | -379.860601 | -379.901601 | 27.51 | O=CC1NC1C1CN1 | O=CC1NC1C1CN1 | true | CCC1CC1C1CC1 | C1NC1C1CN1 | 112.132 | 28.5664 | -1.5025 | 3 | 2 |
124,489 | 2.44579 | 1.30845 | 1.03207 | 2.1751 | 81.68 | -0.2004 | 0.0303 | 0.2307 | 1,252.9801 | 0.172078 | -399.352822 | -399.343081 | -399.342137 | -399.388269 | 35.433 | CC(C)C1=C(N)C=NN1 | CC(C)c1[nH]ncc1N | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 125.175 | 37.0891 | 1.1153 | 2 | 2 |
43,792 | 2.45399 | 1.71988 | 1.18967 | 2.9351 | 71.53 | -0.2579 | 0.0007 | 0.2585 | 1,043.5509 | 0.123162 | -437.834964 | -437.827208 | -437.826264 | -437.867254 | 29.658 | N=C1OC2(CC2)C11CO1 | N=C1OC2(CC2)C12CO2 | false | CC1CC2(CC2)C12CC2 | N=C1OC2(CC2)C12CO2 | 125.127 | 29.4597 | 0.29547 | 3 | 1 |
92,618 | 3.93256 | 1.14924 | 0.96859 | 0.3169 | 77.44 | -0.2447 | 0.0038 | 0.2486 | 1,216.4939 | 0.161274 | -423.03113 | -423.02336 | -423.022416 | -423.063524 | 30.384 | OC1CC2COCC2=C1 | OC1C=C2COCC2C1 | false | CC1CC2CCCC2C1 | C1=C2COCC2CC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
132,617 | 3.12608 | 1.28536 | 0.91171 | 2.3547 | 68.94 | -0.2047 | -0.0063 | 0.1984 | 1,145.5116 | 0.100847 | -485.999996 | -485.99262 | -485.991676 | -486.031657 | 28.941 | NC1=CC=C(F)C=C1F | Nc1ccc(F)cc1F | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 129.109 | 30.7704 | 1.547 | 1 | 1 |
120,852 | 2.89729 | 0.70058 | 0.60724 | 1.9642 | 83.94 | -0.2415 | 0.0822 | 0.3237 | 1,915.0717 | 0.203452 | -425.399642 | -425.388748 | -425.387804 | -425.436834 | 38.615 | CCOC1CC1CCO | CCOC1CC1CCO | true | CCCC1CC1CCC | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
120,254 | 2.94612 | 0.96441 | 0.8431 | 1.5116 | 85.32 | -0.2513 | 0.0784 | 0.3297 | 1,467.0835 | 0.205388 | -388.256123 | -388.246378 | -388.245433 | -388.290981 | 36.686 | CC1C2CC2C1CCO | CC1C(CCO)C2CC12 | false | CCCC1C(C)C2CC12 | C1CC2CC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
47,320 | 3.66614 | 1.29909 | 1.00832 | 1.7044 | 58.58 | -0.2719 | -0.0166 | 0.2553 | 1,084.5114 | 0.102518 | -511.018666 | -511.011089 | -511.010144 | -511.051723 | 27.166 | O=C1CNC(=O)OCO1 | O=C1CNC(=O)OCO1 | true | CC1CCCC(C)CC1 | O=C1CNC(=O)OCO1 | 131.087 | 25.4427 | -0.7731 | 4 | 1 |
16,392 | 2.97787 | 2.24481 | 1.70066 | 1.6255 | 73.45 | -0.2418 | 0.0851 | 0.327 | 868.7153 | 0.178384 | -348.990977 | -348.98355 | -348.982605 | -349.022133 | 29.703 | CC1C2CC(O2)C1C | CC1C2CC(O2)C1C | true | CC1C2CC(C2)C1C | C1CC2CC1O2 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
2,054 | 4.46379 | 2.6302 | 1.80077 | 2.7361 | 62.18 | -0.2363 | -0.0119 | 0.2244 | 701.2872 | 0.126398 | -308.555419 | -308.549155 | -308.548211 | -308.58569 | 23.581 | O=C1CCC=CC1 | O=C1CC=CCC1 | false | CC1CCCCC1 | O=C1CC=CCC1 | 96.129 | 27.998 | 1.2956 | 1 | 0 |
79,671 | 2.89627 | 1.50813 | 1.21972 | 2.6396 | 72.64 | -0.2282 | 0.012 | 0.2402 | 1,017.9819 | 0.11068 | -420.503126 | -420.495591 | -420.494647 | -420.534811 | 30.155 | OC1C2C3OC3C12C#C | C#CC12C(O)C1C1OC12 | false | CCC12C(C)C1C1CC12 | C1C2C1C1OC21 | 122.123 | 29.4238 | -0.6223 | 2 | 1 |
128,640 | 5.07251 | 1.10407 | 0.91272 | 2.3278 | 73.64 | -0.2247 | -0.062 | 0.1627 | 1,224.7939 | 0.113681 | -450.138924 | -450.130958 | -450.130014 | -450.171483 | 29.462 | COC1=NC=C(N)N=N1 | COc1ncc(N)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 126.119 | 30.7914 | -0.5376 | 5 | 1 |
465 | 6.1547 | 3.46524 | 2.63178 | 1.7344 | 54.16 | -0.2491 | 0.0142 | 0.2633 | 528.2233 | 0.121083 | -270.441145 | -270.435384 | -270.43444 | -270.470414 | 21.367 | OC1CCC=C1 | OC1C=CCC1 | false | CC1CCCC1 | C1=CCCC1 | 84.118 | 24.3808 | 0.6973 | 1 | 1 |
9,148 | 5.47875 | 0.73023 | 0.68418 | 1.8275 | 81.46 | -0.2477 | 0.041 | 0.2887 | 1,730.1223 | 0.174442 | -348.985787 | -348.975356 | -348.974412 | -349.023389 | 35.993 | CCC#CC(O)CC | CCC#CC(O)CC | true | CCCCC(C)CC | 112.172 | 34.3648 | 1.1707 | 1 | 1 | |
20,034 | 4.26474 | 1.27756 | 1.15746 | 3.2043 | 67.73 | -0.2388 | 0.0615 | 0.3003 | 1,073.1155 | 0.155397 | -381.056178 | -381.048131 | -381.047187 | -381.089098 | 29.654 | OCC1NC1C1CN1 | OCC1NC1C1CN1 | true | CCC1CC1C1CC1 | C1NC1C1CN1 | 114.148 | 29.5882 | -1.7091 | 3 | 3 |
132,707 | 5.50542 | 1.0193 | 0.86006 | 1.9942 | 66.58 | -0.2651 | -0.0908 | 0.1743 | 1,186.7895 | 0.077783 | -476.822687 | -476.815807 | -476.814863 | -476.854559 | 24.82 | FC1=CN=C(C=O)C=N1 | O=Cc1cnc(F)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 126.09 | 27.3775 | 0.4282 | 3 | 0 |
66,023 | 2.38792 | 1.33338 | 1.12984 | 3.9663 | 73.66 | -0.2744 | -0.0148 | 0.2596 | 1,125.5483 | 0.124607 | -396.930732 | -396.92206 | -396.921115 | -396.96414 | 31.473 | CC1(CNC1C#N)C#N | CC1(C#N)CNC1C#N | false | CCC1CCC1(C)CC | C1CNC1 | 121.143 | 31.1237 | 0.01166 | 3 | 1 |
40,552 | 3.6473 | 1.20355 | 1.02631 | 1.7534 | 82.45 | -0.2235 | 0.01 | 0.2335 | 1,200.1641 | 0.160485 | -385.865326 | -385.857678 | -385.856733 | -385.897824 | 30.004 | C1OC1C1=CCC2CC12 | C1=C(C2CO2)C2CC2C1 | false | C1CC1C1CCC2CC21 | C1=C(C2CO2)C2CC2C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
73,914 | 2.91092 | 1.3968 | 1.02171 | 1.6543 | 84.36 | -0.2234 | -0.0275 | 0.196 | 1,156.5504 | 0.134556 | -384.658765 | -384.650427 | -384.649483 | -384.691485 | 31.842 | CC1=C(CC2OC12)C#C | C#CC1=C(C)C2OC2C1 | false | CCC1CC2CC2C1C | C1=CC2OC2C1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
92,117 | 2.70505 | 1.56236 | 1.20685 | 1.636 | 82.18 | -0.2213 | 0.0757 | 0.297 | 1,113.9483 | 0.182261 | -387.043627 | -387.035317 | -387.034373 | -387.076537 | 32.975 | CC1CC2OC3(CC3)C12 | CC1CC2OC3(CC3)C12 | true | CC1CC2CC3(CC3)C12 | C1CC2C1OC21CC1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
84,561 | 2.93702 | 1.72649 | 1.44003 | 0.8876 | 75.28 | -0.2286 | -0.0091 | 0.2196 | 948.4313 | 0.150534 | -401.905765 | -401.898776 | -401.897832 | -401.936866 | 28.738 | OC1C=CC2C3C1CN23 | OC1C=CC2C3C1CN23 | true | CC1CCC2C3CC1C23 | C1=CC2C3C(C1)CN23 | 123.155 | 32.9188 | -0.4003 | 2 | 1 |
78,223 | 2.23429 | 1.46859 | 1.20266 | 1.068 | 85.56 | -0.2374 | 0.066 | 0.3034 | 1,194.4466 | 0.203906 | -388.262229 | -388.252326 | -388.251382 | -388.295923 | 38.62 | CC1C2C1C(C)(C)C2O | CC1C2C(O)C(C)(C)C12 | false | CC1C2C(C)C(C)(C)C12 | C1CC2CC12 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
26,123 | 2.40579 | 1.47376 | 0.94755 | 0.9454 | 82.48 | -0.1931 | 0.0407 | 0.2337 | 1,251.867 | 0.171275 | -403.191341 | -403.182003 | -403.181059 | -403.225589 | 35.359 | CC(O)C1=C(C)C=CN1 | Cc1cc[nH]c1C(C)O | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 125.171 | 36.1635 | 1.37642 | 1 | 2 |
33,735 | 3.19184 | 1.58471 | 1.32887 | 5.0119 | 76.4 | -0.2545 | 0.0219 | 0.2764 | 977.931 | 0.138786 | -380.825624 | -380.818938 | -380.817994 | -380.856525 | 27.636 | N#CC12CC(C1)C1CN21 | N#CC12CC(C1)C1CN12 | false | CCC12CC(C1)C1CC12 | C1C2CC1N1CC21 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
64,046 | 2.51706 | 1.6807 | 1.3757 | 1.8308 | 75.46 | -0.2395 | 0.0024 | 0.2419 | 1,020.0801 | 0.158667 | -423.020698 | -423.012341 | -423.011397 | -423.053008 | 33.072 | CC1(O)CC=CC2OC12 | CC1(O)CC=CC2OC21 | false | CC1(C)CCCC2CC21 | C1=CC2OC2CC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
112,378 | 3.41121 | 1.19212 | 0.91377 | 2.9876 | 71.12 | -0.2419 | -0.0153 | 0.2266 | 1,247.3026 | 0.136586 | -455.186142 | -455.17767 | -455.176726 | -455.219781 | 30.971 | CNC1CC(=N)OC1=O | CNC1CC(=N)OC1=O | true | CCC1CC(C)CC1C | N=C1CCC(=O)O1 | 128.131 | 31.2834 | -0.50143 | 4 | 2 |
123,364 | 3.73625 | 1.20234 | 0.95679 | 1.1846 | 70.2 | -0.2215 | -0.0201 | 0.2014 | 1,154.5457 | 0.1007 | -428.972089 | -428.963865 | -428.962921 | -429.005341 | 29.686 | C#CCN=C1NN=NN1 | C#CCN=c1[nH]nn[nH]1 | false | CCCCC1CCCC1 | N=c1[nH]nn[nH]1 | 123.119 | 29.9964 | -1.3333 | 3 | 2 |
92,214 | 2.97907 | 1.63685 | 1.50069 | 1.8378 | 79.59 | -0.2353 | 0.0813 | 0.3165 | 993.5198 | 0.186261 | -387.082787 | -387.075794 | -387.07485 | -387.11379 | 29.635 | CC1CC2CC3OC2C13 | CC1CC2CC3OC2C13 | true | CC1CC2CC3CC2C13 | C1CC2C3CC1C2O3 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
50,476 | 4.70679 | 0.97041 | 0.84657 | 3.752 | 63.53 | -0.2812 | -0.0601 | 0.2211 | 1,271.323 | 0.112252 | -494.942661 | -494.934464 | -494.93352 | -494.977009 | 28.219 | O=CC1COC(=O)OC1 | O=CC1COC(=O)OC1 | true | CCC1CCC(C)CC1 | O=C1OCCCO1 | 130.099 | 26.854 | -0.0317 | 4 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.