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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
72,436 | 2.32466 | 2.08039 | 1.49094 | 1.4372 | 84.07 | -0.2257 | 0.0853 | 0.3111 | 995.7477 | 0.197758 | -367.206627 | -367.199301 | -367.198357 | -367.23766 | 31.487 | CC12CCC(C1)N1CC21 | CC12CCC(C1)N1CC12 | false | CC12CCC(C1)C1CC12 | C1CC2CC1C1CN21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
77,116 | 3.03306 | 1.13872 | 0.93929 | 2.8794 | 76.81 | -0.238 | -0.0332 | 0.2048 | 1,283.0383 | 0.156361 | -423.002341 | -422.993128 | -422.992184 | -423.037208 | 33.57 | CC1C(OC11CC1)C=O | CC1C(C=O)OC12CC2 | false | CCC1CC2(CC2)C1C | C1CC2(CC2)O1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
38,947 | 3.04584 | 1.90227 | 1.61798 | 1.2833 | 73.47 | -0.2248 | 0.0852 | 0.31 | 899.3501 | 0.163521 | -423.012284 | -423.006005 | -423.005061 | -423.042548 | 27.04 | C1C2OC3CCOC2C13 | C1CC2OC3CC2C3O1 | false | C1CC2CC3CC2C3C1 | C1CC2OC3CC2C3O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
95,329 | 3.12648 | 1.45629 | 1.14808 | 3.9282 | 77.01 | -0.2348 | 0.0226 | 0.2574 | 1,105.0376 | 0.162144 | -419.188837 | -419.181166 | -419.180222 | -419.220897 | 30.18 | CC1CNC2COC2=N1 | CC1CNC2COC2=N1 | true | CC1CCC2CCC2C1 | C1CNC2COC2=N1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
88,997 | 4.09594 | 0.82166 | 0.75606 | 1.9671 | 82.88 | -0.2263 | 0.0865 | 0.3128 | 1,585.3066 | 0.193655 | -404.295536 | -404.286019 | -404.285075 | -404.331108 | 34.577 | CC1CN1CC1CCO1 | CC1CN1CC1CCO1 | true | CC1CC1CC1CCC1 | C1CC(CN2CC2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
124,607 | 2.64481 | 1.37943 | 1.13051 | 2.2535 | 73.12 | -0.236 | 0.0303 | 0.2663 | 1,148.6078 | 0.148674 | -435.307576 | -435.298789 | -435.297845 | -435.34148 | 32.281 | CC(C)N1N=CN=C1O | CC(C)n1ncnc1O | false | CC(C)C1CCCC1C | c1nc[nH]n1 | 127.147 | 32.0718 | 0.5646 | 4 | 1 |
62,796 | 2.23666 | 1.83746 | 1.55829 | 1.7633 | 78.11 | -0.2154 | -0.0106 | 0.2047 | 993.4329 | 0.171499 | -403.132846 | -403.124486 | -403.123542 | -403.165472 | 32.676 | CC1(C)N2CC(C2)C1=O | CC1(C)C(=O)C2CN1C2 | false | CC1C2CC(C2)C1(C)C | O=C1CN2CC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
69,270 | 2.62081 | 1.64897 | 1.22061 | 3.7783 | 72.68 | -0.2382 | -0.0095 | 0.2287 | 1,051.2176 | 0.147978 | -439.085498 | -439.077441 | -439.076497 | -439.118054 | 30.821 | CC12CN1C(=O)COC2 | CC12COCC(=O)N1C2 | false | CC1CCCC2(C)CC12 | O=C1COCC2CN12 | 127.143 | 30.937 | -0.3825 | 2 | 0 |
25,449 | 7.12859 | 0.90561 | 0.80353 | 4.5689 | 71.17 | -0.274 | -0.0835 | 0.1904 | 1,279.9768 | 0.079073 | -431.731324 | -431.724103 | -431.723158 | -431.76348 | 25.562 | O=CN1C=NC(=C1)C#N | N#Cc1cn(C=O)cn1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 121.099 | 29.0905 | -0.20692 | 4 | 0 |
72,355 | 2.57975 | 1.72207 | 1.34688 | 3.8184 | 73.78 | -0.2429 | -0.0423 | 0.2006 | 995.0719 | 0.135246 | -417.996118 | -417.987928 | -417.986984 | -418.028999 | 30.183 | CC12CN=CN1C2C=O | CC12CN=CN1C2C=O | true | CCC1C2CCCC12C | C1=NCC2CN12 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
20,574 | 4.64035 | 1.48825 | 1.27872 | 1.4133 | 61.9 | -0.262 | -0.0113 | 0.2507 | 946.1873 | 0.120366 | -395.984097 | -395.976476 | -395.975532 | -396.017358 | 27.197 | CC(O)C1=NNN=C1 | CC(O)c1cn[nH]n1 | false | CC(C)C1CCCC1 | c1cn[nH]n1 | 113.12 | 27.0165 | -0.142 | 3 | 2 |
75,199 | 2.49657 | 1.59317 | 1.15819 | 1.6286 | 88.15 | -0.2178 | 0.0282 | 0.246 | 1,168.3549 | 0.193423 | -367.217596 | -367.208247 | -367.207303 | -367.250752 | 36.544 | CC1=CCC2(C)NC12C | CC1=CCC2(C)NC12C | true | CC1CCC2(C)CC12C | C1=CC2NC2C1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
45,483 | 2.84025 | 1.67546 | 1.48395 | 3.3253 | 77.46 | -0.2317 | -0.0101 | 0.2217 | 967.7668 | 0.162693 | -385.926138 | -385.91932 | -385.918376 | -385.957369 | 28.213 | O=C1CC2CCC3C2C13 | O=C1CC2CCC3C1C23 | false | CC1CC2CCC3C1C23 | O=C1CC2CCC3C1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
94,638 | 3.66449 | 0.84814 | 0.7444 | 3.6324 | 73.41 | -0.2601 | 0.0028 | 0.2629 | 1,500.4517 | 0.145775 | -439.061456 | -439.052012 | -439.051068 | -439.097285 | 32.597 | CC1OCC1OCC#N | CC1OCC1OCC#N | true | CCCCC1CCC1C | C1COC1 | 127.143 | 30.767 | 0.31388 | 3 | 0 |
37,086 | 2.13902 | 1.97636 | 1.30454 | 1.6152 | 83.63 | -0.2222 | 0.0821 | 0.3043 | 1,050.9088 | 0.171353 | -365.928149 | -365.920311 | -365.919367 | -365.960154 | 31.944 | C1CC11C2NC2C11CC1 | C1CC12C1NC1C21CC1 | false | C1C2C1C1(CC1)C21CC1 | C1CC12C1NC1C21CC1 | 121.183 | 34.0457 | 0.9008 | 1 | 1 |
125,825 | 2.50207 | 1.75291 | 1.04399 | 0.9875 | 72.03 | -0.2556 | -0.0877 | 0.1679 | 1,093.6519 | 0.110268 | -453.909313 | -453.90091 | -453.899966 | -453.942442 | 30.448 | CC1=NON=C(C)C1=O | Cc1nonc(C)c1=O | false | CC1CCCC(C)C1C | O=c1cnonc1 | 126.115 | 30.042 | 0.04664 | 4 | 0 |
114,907 | 3.05256 | 1.2841 | 1.17158 | 2.5294 | 70.37 | -0.2525 | 0.067 | 0.3195 | 1,123.3296 | 0.160772 | -460.144524 | -460.136522 | -460.135578 | -460.177462 | 30.464 | OCC1OC2CCOC12 | OCC1OC2CCOC12 | true | CCC1CC2CCCC12 | C1CC2OCC2O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
10,183 | 3.05127 | 1.1503 | 0.87624 | 0.8181 | 78.25 | -0.262 | 0.0394 | 0.3014 | 1,361.7114 | 0.173847 | -348.965333 | -348.955266 | -348.954322 | -349.000466 | 35.521 | CCCC(OC)C#C | C#CC(CCC)OC | false | CCCC(CC)CC | 112.172 | 34.538 | 1.4347 | 1 | 0 | |
47,878 | 2.12917 | 1.65515 | 1.20149 | 3.3618 | 72.25 | -0.2265 | -0.0349 | 0.1915 | 1,086.4891 | 0.148112 | -439.107089 | -439.098516 | -439.097572 | -439.141265 | 31.587 | O=C1CCNCCC1=O | O=C1CCNCCC1=O | true | CC1CCCCCC1C | O=C1CCNCCC1=O | 127.143 | 32.1177 | -0.492 | 3 | 1 |
61,237 | 2.92277 | 0.94421 | 0.78467 | 3.2182 | 83.65 | -0.2368 | 0.0326 | 0.2694 | 1,487.4611 | 0.181239 | -383.258146 | -383.248059 | -383.247114 | -383.293618 | 36.485 | CC(CC#N)C1CN1C | CC(CC#N)C1CN1C | true | CCCC(C)C1CC1C | C1CN1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
6,533 | 3.03237 | 1.48358 | 1.21817 | 0.1044 | 85.86 | -0.25 | 0.08 | 0.33 | 1,154.9774 | 0.221164 | -314.273329 | -314.263039 | -314.262095 | -314.307733 | 38.642 | CCC1(C)CC1(C)C | CCC1(C)CC1(C)C | true | CCC1(C)CC1(C)C | C1CC1 | 112.216 | 36.796 | 2.8326 | 0 | 0 |
109,971 | 1.79917 | 1.50435 | 1.11637 | 3.9694 | 85.7 | -0.2946 | 0.0315 | 0.3261 | 1,256.0055 | 0.194044 | -367.231061 | -367.221252 | -367.220308 | -367.265776 | 36.36 | CCC1C(C)CC1C#N | CCC1C(C)CC1C#N | true | CCC1CC(C)C1CC | C1CCC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
82,025 | 2.26819 | 1.45858 | 1.38689 | 1.5568 | 75.44 | -0.2474 | -0.0244 | 0.2229 | 1,070.937 | 0.157263 | -423.003373 | -422.994238 | -422.993294 | -423.037248 | 34.053 | CC1(C=O)C2CC2C1O | CC1(C=O)C(O)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
98,839 | 2.85697 | 1.16374 | 0.95061 | 1.3796 | 71.63 | -0.2438 | -0.0266 | 0.2173 | 1,293.9677 | 0.156859 | -460.15966 | -460.150054 | -460.14911 | -460.195226 | 34.131 | CCC(=O)C1OCC1O | CCC(=O)C1OCC1O | true | CCC(C)C1CCC1C | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
111,403 | 2.16292 | 1.65381 | 1.15065 | 3.5456 | 71.47 | -0.239 | -0.0248 | 0.2142 | 1,094.2423 | 0.146725 | -439.028862 | -439.020118 | -439.019174 | -439.063 | 31.814 | OCC1C2CN2C1C=O | O=CC1C(CO)C2CN12 | false | CCC1C(CC)C2CC12 | C1CN2CC12 | 127.143 | 30.9218 | -1.1398 | 3 | 1 |
100,861 | 2.02344 | 1.14048 | 1.056 | 5.9609 | 77.37 | -0.2479 | -0.0346 | 0.2134 | 1,320.7616 | 0.168244 | -440.33091 | -440.320508 | -440.319564 | -440.366899 | 36.426 | CCC(C)N(C=O)C=O | CCC(C)N(C=O)C=O | true | CCC(C)C(CC)CC | 129.159 | 33.72 | 0.3997 | 2 | 0 | |
62,989 | 2.16322 | 1.64356 | 1.30306 | 1.6505 | 79.1 | -0.2346 | -0.0261 | 0.2086 | 1,084.7201 | 0.168725 | -403.115796 | -403.106661 | -403.105716 | -403.149815 | 34.417 | CC1(C)C(C=O)C2CN12 | CC1(C)C(C=O)C2CN21 | false | CCC1C2CC2C1(C)C | C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
101,079 | 2.32288 | 1.33824 | 0.9399 | 2.245 | 70.49 | -0.2586 | 0.0077 | 0.2664 | 1,228.9285 | 0.13327 | -458.893272 | -458.88403 | -458.883085 | -458.927286 | 34.554 | OCC(O)C1(CO1)C#C | C#CC1(C(O)CO)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 128.127 | 30.6086 | -1.2582 | 3 | 2 |
62,865 | 2.79058 | 1.80393 | 1.4274 | 1.49 | 81.7 | -0.2401 | 0.0752 | 0.3153 | 998.2125 | 0.183996 | -387.042711 | -387.034957 | -387.034013 | -387.074164 | 32.741 | CC1(O)C2CC1C1CC21 | CC1(O)C2CC1C1CC12 | false | CC1(C)C2CC1C1CC12 | C1C2CC1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
18,873 | 3.28717 | 2.58308 | 2.19048 | 0.8497 | 66.6 | -0.1945 | 0.0922 | 0.2867 | 721.9413 | 0.144016 | -363.804419 | -363.798159 | -363.797215 | -363.834391 | 25.413 | CN1C2C3OCC1C23 | CN1C2COC3C2C31 | false | CC1C2CCC3C1C23 | C1OC2C3NC1C32 | 111.144 | 28.569 | -0.3024 | 2 | 0 |
125,004 | 2.3442 | 1.8671 | 1.04735 | 1.8777 | 80.45 | -0.2034 | -0.0472 | 0.1562 | 1,090.4081 | 0.124856 | -434.052182 | -434.043903 | -434.042959 | -434.084942 | 31.266 | CC1=C(N)C(=N)C=NO1 | Cc1oncc(=N)c1N | false | CC1CCCC(C)C1C | N=c1cconc1 | 125.131 | 31.5071 | 0.04469 | 4 | 2 |
34,127 | 3.55211 | 1.47621 | 1.38611 | 4.2143 | 73.63 | -0.2523 | 0.01 | 0.2624 | 952.2773 | 0.128022 | -396.883026 | -396.876598 | -396.875654 | -396.913779 | 26.361 | N#CC12CC3NC1C3N2 | N#CC12CC3NC1C3N2 | true | CCC12CC3CC1C3C2 | C1C2NC3C1NC23 | 121.143 | 30.5964 | -1.03532 | 3 | 2 |
77,338 | 2.95076 | 1.27682 | 0.92974 | 2.5594 | 74.67 | -0.2554 | -0.0355 | 0.2199 | 1,211.391 | 0.134517 | -421.822043 | -421.813371 | -421.812426 | -421.855492 | 32.707 | OC1C(CCC1=O)C#C | C#CC1CCC(=O)C1O | false | CCC1CCC(C)C1C | O=C1CCCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
73,687 | 2.33959 | 1.85863 | 1.406 | 0.2372 | 69.39 | -0.2447 | 0.0761 | 0.3208 | 991.3822 | 0.160761 | -460.169488 | -460.161768 | -460.160823 | -460.201652 | 30.013 | CC12COCC1OCO2 | CC12COCC1OCO2 | true | CC12CCCC1CCC2 | C1OC2COCC2O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
18,378 | 2.96363 | 2.47061 | 1.64349 | 0.5886 | 79.36 | -0.2042 | -0.0194 | 0.1848 | 835.8695 | 0.156863 | -310.668302 | -310.661587 | -310.660643 | -310.699005 | 27.044 | C1C2CC=CC=CC12 | C1=CCC2CC2C=C1 | false | C1CCC2CC2CC1 | C1=CCC2CC2C=C1 | 106.168 | 34.494 | 2.1386 | 0 | 0 |
108,173 | 2.60996 | 1.47251 | 1.25577 | 1.0759 | 75.99 | -0.2216 | 0.0073 | 0.2289 | 1,088.5987 | 0.158387 | -423.001786 | -422.993165 | -422.992221 | -423.03477 | 33.049 | COC12CC=CC1C2O | COC12CC=CC1C2O | true | CCC12CCCC1C2C | C1=CC2CC2C1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
66,878 | 3.08114 | 1.93603 | 1.71448 | 1.3223 | 77.3 | -0.1903 | -0.0201 | 0.1702 | 851.3392 | 0.137048 | -384.579551 | -384.573173 | -384.572229 | -384.609681 | 27.702 | OC12C3C=C4CC1C4C23 | OC12C3C=C4CC1C4C32 | false | CC12C3CC4CC1C2C43 | C1=C2CC3C2C2C1C32 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
80,981 | 2.4583 | 1.8521 | 1.36357 | 1.8921 | 78.04 | -0.2415 | 0.0204 | 0.2619 | 1,020.3353 | 0.171977 | -403.154451 | -403.146451 | -403.145507 | -403.186244 | 32.225 | CC1C2CC1(C)N=CO2 | CC1C2CC1(C)N=CO2 | true | CC1C2CCCC1(C)C2 | C1=NC2CC(C2)O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
74,839 | 2.49922 | 1.71472 | 1.10182 | 3.8993 | 72.43 | -0.2252 | -0.0188 | 0.2063 | 1,074.8021 | 0.125242 | -437.91961 | -437.911958 | -437.911013 | -437.951713 | 29.359 | CC1=CC2OC2C(=O)N1 | CC1=CC2OC2C(=O)N1 | true | CC1CC(C)C2CC2C1 | O=C1NC=CC2OC12 | 125.127 | 30.5607 | -0.2126 | 2 | 1 |
15,004 | 4.16157 | 1.46296 | 1.16356 | 1.5066 | 71.88 | -0.2472 | 0.0906 | 0.3378 | 1,074.7376 | 0.178305 | -386.150793 | -386.142769 | -386.141825 | -386.183133 | 30.246 | COC1CCCCO1 | COC1CCCCO1 | true | CCC1CCCCC1 | C1CCOCC1 | 116.16 | 30.6 | 1.1594 | 2 | 0 |
15,479 | 2.92842 | 2.06517 | 1.48402 | 4.1601 | 62.67 | -0.2605 | -0.0003 | 0.2602 | 852.9365 | 0.107444 | -382.548846 | -382.541682 | -382.540738 | -382.580525 | 26.272 | O=C1OCCC1C#C | C#CC1CCOC1=O | false | CCC1CCCC1C | O=C1CCCO1 | 110.112 | 27.899 | 0.1827 | 2 | 0 |
133,590 | 3.14058 | 1.28478 | 1.1849 | 3.5916 | 57.46 | -0.2395 | 0.0703 | 0.3098 | 1,037.1388 | 0.110072 | -548.268828 | -548.261311 | -548.260366 | -548.301583 | 28.305 | FC(F)(F)C1CC2NC12 | FC(F)(F)C1CC2NC21 | false | CC(C)(C)C1CC2CC21 | C1CC2NC12 | 137.104 | 24.8737 | 0.909 | 1 | 1 |
3,091 | 3.58017 | 1.97506 | 1.61217 | 3.4656 | 65.88 | -0.2409 | -0.0154 | 0.2255 | 840.4652 | 0.146881 | -309.72185 | -309.713874 | -309.71293 | -309.75387 | 28.598 | CC1C(C)C1C=O | CC1C(C)C1C=O | true | CCC1C(C)C1C | C1CC1 | 98.145 | 27.882 | 1.0873 | 1 | 0 |
118,205 | 3.02129 | 0.83447 | 0.72164 | 3.878 | 77.2 | -0.239 | 0.0633 | 0.3023 | 1,630.0092 | 0.18125 | -457.580039 | -457.56918 | -457.568236 | -457.616723 | 38.52 | COCC(C)NC(N)=O | COCC(C)NC(N)=O | true | CCCC(C)CC(C)C | 132.163 | 34.0571 | -0.3104 | 2 | 2 | |
98,902 | 3.87844 | 1.03896 | 0.84848 | 2.6714 | 77.13 | -0.2308 | 0.0603 | 0.2911 | 1,386.0639 | 0.172157 | -440.342243 | -440.332884 | -440.33194 | -440.377517 | 32.83 | COC(=O)N1CCCC1 | COC(=O)N1CCCC1 | true | CCC(C)C1CCCC1 | C1CCNC1 | 129.159 | 33.212 | 0.8486 | 2 | 0 |
132,425 | 3.22577 | 1.36177 | 0.96319 | 3.9073 | 69.21 | -0.2321 | -0.0543 | 0.1778 | 1,123.9456 | 0.099881 | -481.859137 | -481.8515 | -481.850556 | -481.891455 | 28.332 | CC1=CC=C(F)OC1=O | Cc1ccc(F)oc1=O | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 128.102 | 29.673 | 1.08732 | 2 | 0 |
43,259 | 2.04703 | 1.95121 | 1.07067 | 2.1123 | 71.83 | -0.2504 | -0.1036 | 0.1468 | 1,047.5468 | 0.087776 | -419.434093 | -419.426283 | -419.425339 | -419.467158 | 28.5 | O=C1C=CC(=O)C1C#C | C#CC1C(=O)C=CC1=O | false | CCC1C(C)CCC1C | O=C1C=CC(=O)C1 | 120.107 | 31.477 | -0.0562 | 2 | 0 |
110,118 | 2.00574 | 1.32766 | 1.03434 | 3.5019 | 76.54 | -0.2312 | 0.0165 | 0.2477 | 1,251.051 | 0.158789 | -419.186329 | -419.176481 | -419.175537 | -419.22146 | 35.262 | CNC1C(CO)C1C#N | CNC1C(C#N)C1CO | false | CCC1C(CC)C1CC | C1CC1 | 126.159 | 32.5265 | -0.66372 | 3 | 2 |
70,392 | 2.43043 | 1.53097 | 1.35061 | 3.9465 | 76.1 | -0.245 | 0.0258 | 0.2708 | 1,044.4044 | 0.147995 | -398.097014 | -398.088322 | -398.087378 | -398.129806 | 33.439 | CC12NC1CC2(N)C#N | CC12NC1CC2(N)C#N | true | CCC1(C)CC2CC21C | C1CC2NC12 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
39,543 | 3.27708 | 2.02846 | 1.618 | 1.8897 | 78.34 | -0.2272 | 0.0109 | 0.2381 | 866.8556 | 0.151558 | -364.758768 | -364.752768 | -364.751824 | -364.788748 | 26.008 | C1C=CC2C3C4C(C13)N24 | C1=CC2C3C(C1)C1C3N21 | false | C1CC2C3C(C1)C1C2C31 | C1=CC2C3C(C1)C1C3N21 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
117,827 | 2.42577 | 0.9136 | 0.8204 | 1.9912 | 77.22 | -0.2577 | 0.047 | 0.3047 | 1,519.9274 | 0.203621 | -462.546368 | -462.535136 | -462.534192 | -462.582565 | 41.19 | CC(CO)(CO)CCO | CC(CO)(CO)CCO | true | CCCC(C)(CC)CC | 134.175 | 33.9814 | -0.6403 | 3 | 3 | |
58,233 | 2.11265 | 1.28919 | 1.13169 | 1.4682 | 88.34 | -0.2539 | 0.0635 | 0.3174 | 1,296.5661 | 0.226878 | -389.484981 | -389.474151 | -389.473207 | -389.519921 | 41.66 | CC(O)C(C)C1(C)CC1 | CC(O)C(C)C1(C)CC1 | true | CC(C)C(C)C1(C)CC1 | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
89,034 | 4.24604 | 0.73483 | 0.66235 | 1.6513 | 73.72 | -0.2677 | 0.0151 | 0.2828 | 1,711.7189 | 0.15591 | -460.182329 | -460.172069 | -460.171125 | -460.219769 | 34.931 | CC1OC1COC(C)=O | CC(=O)OCC1OC1C | false | CC(C)CCC1CC1C | C1CO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
126,645 | 6.31272 | 0.68062 | 0.62216 | 3.7943 | 82.85 | -0.1964 | 0.0418 | 0.2382 | 1,798.2533 | 0.17278 | -399.347009 | -399.337706 | -399.336762 | -399.38199 | 33.789 | CCCNC1=CC=NN1 | CCCNc1ccn[nH]1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 125.175 | 37.3684 | 1.2316 | 2 | 2 |
37,470 | 2.8127 | 1.65735 | 1.38765 | 1.4153 | 80.63 | -0.2352 | 0.0814 | 0.3166 | 1,022.3722 | 0.186357 | -387.061871 | -387.054694 | -387.05375 | -387.093265 | 29.829 | C1C2C1C1COCCC21 | C1CC2C(CO1)C1CC21 | false | C1CCC2C(C1)C1CC21 | C1CC2C(CO1)C1CC21 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
1,332 | 4.74434 | 1.71729 | 1.60716 | 4.244 | 59.3 | -0.2462 | -0.0197 | 0.2265 | 812.5437 | 0.122453 | -345.650338 | -345.642702 | -345.641758 | -345.681809 | 27.803 | CC1(O)CC1C=O | CC1(O)CC1C=O | true | CCC1CC1(C)C | C1CC1 | 100.117 | 24.7948 | -0.0438 | 2 | 1 |
123,842 | 3.61117 | 1.56246 | 1.12155 | 3.7231 | 77.42 | -0.2382 | -0.0293 | 0.2089 | 1,032.4704 | 0.127751 | -400.766136 | -400.759575 | -400.758631 | -400.797042 | 26.249 | C1CC2=CON=C2C=C1 | C1=Cc2nocc2CC1 | false | C1CCC2CCCC2C1 | C1=Cc2nocc2CC1 | 121.139 | 33.858 | 1.634 | 2 | 0 |
96,755 | 3.40209 | 0.79954 | 0.65262 | 2.0575 | 71.43 | -0.2748 | -0.0604 | 0.2144 | 1,609.633 | 0.108943 | -453.951766 | -453.941888 | -453.940944 | -453.988381 | 32.335 | CN=C(OCC=O)C#N | CN=C(C#N)OCC=O | false | CCCCC(CC)CC | 126.115 | 30.988 | -0.24622 | 4 | 0 | |
18,356 | 3.39635 | 2.19625 | 1.63239 | 3.7318 | 67.72 | -0.2466 | 0.0194 | 0.266 | 825.8422 | 0.144019 | -363.840661 | -363.833848 | -363.832904 | -363.871427 | 26.529 | CC1CN=C2OCC12 | CC1CN=C2OCC21 | false | CC1CCC2CCC12 | C1CC2COC2=N1 | 111.144 | 30.908 | 0.681 | 2 | 0 |
74,853 | 2.44522 | 1.81894 | 1.23084 | 0.9235 | 82.13 | -0.2245 | 0.0091 | 0.2335 | 1,055.1743 | 0.160798 | -382.028214 | -382.020328 | -382.019384 | -382.060338 | 31.314 | CC1=CC2NC2C11CN1 | CC1=CC2NC2C12CN2 | false | CC1CC2CC2C12CC2 | C1=CC2(CN2)C2NC12 | 122.171 | 35.2024 | -0.3713 | 2 | 2 |
54,102 | 2.79344 | 1.58482 | 1.32852 | 9.7651 | 72.74 | -0.1945 | 0.0208 | 0.2153 | 1,010.8912 | 0.148034 | -439.005711 | -438.997673 | -438.996729 | -439.038349 | 30.893 | CC1(C2C[NH+]1C2)C([O-])=O | CC1(C(=O)[O-])C2C[NH+]1C2 | false | CC(C)C1(C)C2CC1C2 | C1C2C[NH+]1C2 | 127.143 | 27.5987 | -2.9767 | 2 | 1 |
132,262 | 3.77114 | 1.27917 | 0.95517 | 1.7936 | 67.71 | -0.2922 | -0.0866 | 0.2056 | 1,087.2133 | 0.066199 | -455.710291 | -455.703487 | -455.702543 | -455.741902 | 24.798 | FC1=NC(=NC=N1)C#C | C#Cc1ncnc(F)n1 | false | CCC1CCCC(C)C1 | c1ncncn1 | 123.09 | 27.72 | -0.008 | 3 | 0 |
48,781 | 3.56681 | 1.38218 | 1.21187 | 3.5834 | 73.5 | -0.2373 | -0.0343 | 0.2029 | 1,038.5843 | 0.137652 | -417.967664 | -417.960457 | -417.959513 | -417.999189 | 28.489 | O=CC12NC1CC1NC21 | O=CC12NC1CC1NC12 | false | CCC12CC1CC1CC12 | C1C2NC2C2NC12 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
35,878 | 2.17579 | 1.54846 | 1.09851 | 4.0116 | 80.79 | -0.2698 | 0.0266 | 0.2964 | 1,148.2845 | 0.148321 | -364.810432 | -364.801639 | -364.800694 | -364.844687 | 32.303 | C#CC1CCCC1C#N | C#CC1CCCC1C#N | true | CCC1CCCC1CC | C1CCCC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
124,405 | 3.35982 | 1.23055 | 1.00169 | 2.0357 | 80.07 | -0.2391 | 0.0218 | 0.2609 | 1,191.4522 | 0.136243 | -380.855741 | -380.847286 | -380.846342 | -380.889468 | 31.383 | CC(C#C)N1C=CC=N1 | C#CC(C)n1cccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 120.155 | 35.771 | 1.0773 | 2 | 0 |
130,705 | 5.32437 | 1.05379 | 0.92424 | 3.7823 | 68.42 | -0.2134 | 0.0264 | 0.2399 | 1,210.6325 | 0.11472 | -450.137841 | -450.130122 | -450.129178 | -450.170648 | 28.415 | O=C1NN=C(N1)N1CC1 | O=c1[nH]nc(N2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | O=c1[nH]nc(N2CC2)[nH]1 | 126.119 | 31.4214 | -1.082 | 3 | 2 |
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 |
118,361 | 1.76094 | 1.47281 | 0.93281 | 3.6964 | 76.42 | -0.242 | -0.024 | 0.218 | 1,314.6515 | 0.167992 | -440.238365 | -440.228238 | -440.227293 | -440.274643 | 35.03 | COCC(C=O)N1CC1 | COCC(C=O)N1CC1 | true | CCCC(CC)C1CC1 | C1CN1 | 129.159 | 33.301 | -0.4841 | 3 | 0 |
17,859 | 4.20722 | 1.69534 | 1.48341 | 2.0227 | 72.49 | -0.23 | 0.0854 | 0.3154 | 911.4044 | 0.15329 | -347.711145 | -347.703924 | -347.702979 | -347.74233 | 28.381 | CC1CC11C2CC1O2 | CC1CC12C1CC2O1 | false | CC1CC12C1CC2C1 | C1C2OC1C21CC1 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
128,402 | 6.4499 | 0.81752 | 0.74261 | 3.5242 | 74.31 | -0.2295 | -0.0195 | 0.21 | 1,468.4444 | 0.113592 | -450.13059 | -450.122156 | -450.121212 | -450.164963 | 28.787 | CNC=NC1=NOC=N1 | CNC=Nc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 126.119 | 31.5097 | -0.0512 | 4 | 1 |
35,692 | 2.57329 | 1.44944 | 1.10101 | 4.7519 | 72.3 | -0.2496 | 0.0174 | 0.2671 | 1,108.8205 | 0.136765 | -417.968997 | -417.960869 | -417.959925 | -418.002398 | 29.7 | N#CC1CNC11COC1 | N#CC1CNC12COC2 | false | CCC1CCC12CCC2 | C1CC2(COC2)N1 | 124.143 | 30.6557 | -0.50162 | 3 | 1 |
75,240 | 3.13231 | 1.50614 | 1.09854 | 1.4998 | 68.89 | -0.2395 | -0.0703 | 0.1692 | 1,054.9761 | 0.113001 | -453.954354 | -453.946445 | -453.945501 | -453.986831 | 29.682 | NC1=NCC2(CO2)C1=O | NC1=NCC2(CO2)C1=O | true | CC1CCC2(CC2)C1C | O=C1C=NCC12CO2 | 126.115 | 30.1794 | -1.3047 | 4 | 1 |
65,047 | 2.29185 | 1.54278 | 1.22539 | 3.8754 | 75.98 | -0.2884 | 0.0035 | 0.2919 | 1,094.4643 | 0.146085 | -401.927664 | -401.918792 | -401.917847 | -401.961158 | 33.246 | CC1(CC1)C1(CO1)C#N | CC1(C2(C#N)CO2)CC1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CO1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
67,164 | 2.93584 | 1.51304 | 1.46148 | 3.9417 | 75.34 | -0.2278 | 0.0299 | 0.2577 | 995.1547 | 0.149559 | -401.963115 | -401.955677 | -401.954733 | -401.994642 | 29.827 | CC12C3CC1C(=O)NC23 | CC12C3CC1C2NC3=O | false | CC1CC2C3CC1C23C | O=C1NC2C3CC1C32 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
103,861 | 3.01488 | 0.97888 | 0.90495 | 0.5999 | 84.29 | -0.2316 | 0.074 | 0.3055 | 1,432.9535 | 0.192245 | -404.300699 | -404.29082 | -404.289876 | -404.335544 | 37.232 | CCC1(O)CC1N1CC1 | CCC1(O)CC1N1CC1 | true | CCC1(C)CC1C1CC1 | C1CC1N1CC1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
29,590 | 2.88974 | 1.2264 | 0.96584 | 5.2291 | 78.94 | -0.2151 | 0.0293 | 0.2443 | 1,218.4691 | 0.137047 | -380.930426 | -380.921708 | -380.920764 | -380.964449 | 31.809 | CC1=CNC=C1CC#N | Cc1c[nH]cc1CC#N | false | CCCC1CCCC1C | c1cc[nH]c1 | 120.155 | 34.8467 | 1.3892 | 1 | 1 |
105,658 | 2.00973 | 1.42547 | 1.22999 | 6.1995 | 72.61 | -0.2445 | 0.0104 | 0.2549 | 1,142.6702 | 0.147815 | -435.236979 | -435.227419 | -435.226474 | -435.27144 | 34.579 | NCC1(OCC1N)C#N | N#CC1(CN)OCC1N | false | CCC1(CC)CCC1C | C1COC1 | 127.147 | 31.3258 | -1.43502 | 4 | 2 |
94,114 | 5.08889 | 0.75449 | 0.69144 | 4.016 | 80.08 | -0.2423 | -0.0166 | 0.2257 | 1,644.7661 | 0.181405 | -424.248958 | -424.239274 | -424.23833 | -424.28506 | 34.394 | CC1COC(CC=O)C1 | CC1COC(CC=O)C1 | true | CCCC1CCC(C)C1 | C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
94,058 | 4.32175 | 0.95397 | 0.82381 | 1.1281 | 85.56 | -0.2446 | 0.0548 | 0.2994 | 1,425.1195 | 0.182536 | -387.077063 | -387.068025 | -387.06708 | -387.11047 | 35.111 | CC1CCC(CO1)C#C | C#CC1CCC(C)OC1 | false | CCC1CCC(C)CC1 | C1CCOCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
126,132 | 4.51567 | 1.07609 | 0.87831 | 1.2861 | 72.42 | -0.2747 | -0.0622 | 0.2125 | 1,279.4816 | 0.124353 | -434.096753 | -434.088456 | -434.087512 | -434.13063 | 29.34 | CCC(=O)N1C=CN=N1 | CCC(=O)n1ccnn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 125.131 | 30.9395 | 0.3283 | 4 | 0 |
79,709 | 2.6887 | 1.72379 | 1.33885 | 1.9682 | 78.31 | -0.2165 | 0.0874 | 0.3039 | 1,019.9832 | 0.172764 | -403.07798 | -403.070436 | -403.069492 | -403.109469 | 31.349 | CN1C2C3CC3C1C2O | CN1C2C(O)C1C1CC12 | false | CC1C2C(C)C1C1CC12 | C1C2NC1C1CC21 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
11,999 | 3.28313 | 2.03646 | 1.79558 | 1.8054 | 71.64 | -0.2447 | 0.0021 | 0.2468 | 837.3811 | 0.153415 | -347.797052 | -347.789592 | -347.788648 | -347.828104 | 29.502 | CC1(C)C=CC2OC12 | CC1(C)C=CC2OC21 | false | CC1(C)CCC2CC21 | C1=CC2OC2C1 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
105,540 | 2.18753 | 1.36803 | 1.06167 | 1.3687 | 85.43 | -0.2567 | 0.076 | 0.3327 | 1,266.5258 | 0.205776 | -388.257451 | -388.247853 | -388.246909 | -388.292473 | 36.485 | OCC1(CCC1)C1CC1 | OCC1(C2CC2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CC2)C1 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
124,319 | 4.76213 | 1.00158 | 0.98422 | 4.5654 | 67.47 | -0.2693 | -0.0347 | 0.2346 | 1,227.3518 | 0.112304 | -450.126254 | -450.117916 | -450.116972 | -450.161037 | 28.293 | CC(=O)CN1N=CN=N1 | CC(=O)Cn1ncnn1 | false | CC(C)CC1CCCC1 | c1nn[nH]n1 | 126.119 | 28.498 | -0.7379 | 5 | 0 |
59,943 | 2.50736 | 1.00836 | 0.97209 | 4.773 | 83.27 | -0.2666 | 0.0285 | 0.2951 | 1,405.2774 | 0.189829 | -404.366524 | -404.355327 | -404.354382 | -404.403024 | 40.637 | CC(C)OC(C)(C)C#N | CC(C)OC(C)(C)C#N | true | CCC(C)(C)CC(C)C | 127.187 | 35.913 | 1.71358 | 2 | 0 | |
84,123 | 2.40069 | 1.34759 | 1.07466 | 1.2754 | 80.82 | -0.2408 | 0.0152 | 0.256 | 1,235.5173 | 0.180933 | -424.250261 | -424.240526 | -424.239582 | -424.284567 | 37.178 | CC1=CC(O)C(C)(O)C1 | CC1=CC(O)C(C)(O)C1 | true | CC1CC(C)C(C)(C)C1 | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
111,425 | 2.02143 | 1.48379 | 0.98868 | 3.089 | 73.86 | -0.238 | 0.0601 | 0.2981 | 1,230.8776 | 0.171028 | -440.217175 | -440.208025 | -440.20708 | -440.251326 | 34.192 | OCC1C2CN2C1CO | OCC1C(CO)N2CC12 | false | CCC1C(CC)C2CC12 | C1CN2CC12 | 129.159 | 31.9436 | -1.3464 | 3 | 2 |
93,765 | 2.9111 | 1.31863 | 0.94241 | 3.649 | 80.94 | -0.2288 | -0.0495 | 0.1793 | 1,259.2818 | 0.158172 | -423.064951 | -423.05595 | -423.055006 | -423.098658 | 33.372 | CC1OCC(C)=CC1=O | CC1=CC(=O)C(C)OC1 | false | CC1CCC(C)C(C)C1 | O=C1C=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
91,312 | 2.2784 | 1.87737 | 1.26758 | 3.9066 | 67.65 | -0.2747 | -0.0115 | 0.2633 | 987.8344 | 0.124711 | -437.851268 | -437.843581 | -437.842637 | -437.883713 | 29.208 | OC1CC2OC(C#N)C12 | N#CC1OC2CC(O)C12 | false | CCC1CC2CC(C)C12 | C1CC2OCC12 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
60,823 | 2.53232 | 1.04474 | 0.99013 | 1.8443 | 83.03 | -0.2354 | -0.0209 | 0.2145 | 1,361.1941 | 0.191471 | -404.331329 | -404.321053 | -404.320109 | -404.366763 | 37.32 | CC(C=O)C(C)N1CC1 | CC(C=O)C(C)N1CC1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
87,428 | 3.49061 | 1.41929 | 1.35078 | 2.1455 | 75.25 | -0.2232 | 0.0694 | 0.2926 | 1,009.7442 | 0.147924 | -401.839201 | -401.831861 | -401.830917 | -401.870749 | 29.75 | OC1CC11C2C3CN1C23 | OC1CC12C1C3CN2C31 | false | CC1CC12C1CC3C1C32 | C1C2C3C2C2(CC2)N13 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
130,352 | 3.35113 | 1.12026 | 0.8411 | 4.5786 | 81.48 | -0.1841 | -0.0211 | 0.163 | 1,294.9776 | 0.113705 | -450.124009 | -450.115475 | -450.114531 | -450.157312 | 31.152 | NC=NC1=C(N)C=NO1 | NC=Nc1oncc1N | false | CCCC1CCCC1C | c1cnoc1 | 126.119 | 33.2548 | -0.1247 | 4 | 2 |
7,361 | 3.77075 | 0.9791 | 0.89558 | 3.7203 | 71.8 | -0.2392 | -0.0092 | 0.23 | 1,357.8547 | 0.17367 | -386.159855 | -386.149455 | -386.14851 | -386.196457 | 35.613 | CC(CCO)C(C)=O | CC(=O)C(C)CCO | false | CCCC(C)C(C)C | 116.16 | 31.5478 | 0.5939 | 2 | 1 | |
36,313 | 3.44198 | 1.1799 | 1.11997 | 4.5218 | 72.31 | -0.2471 | 0.0265 | 0.2736 | 1,126.5028 | 0.137383 | -417.983903 | -417.976126 | -417.975182 | -418.016952 | 28.88 | N#CCN1C2COCC12 | N#CCN1C2COCC21 | false | CCCC1C2CCCC12 | C1OCC2NC12 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
63,109 | 2.24556 | 1.64217 | 1.17283 | 1.1172 | 83.39 | -0.2309 | 0.0308 | 0.2617 | 1,117.9803 | 0.15666 | -385.819662 | -385.810526 | -385.809582 | -385.852803 | 35.176 | CC1(C)C2OCC12C#C | C#CC12COC1C2(C)C | false | CCC12CCC1C2(C)C | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
65,794 | 2.25517 | 1.58611 | 1.35894 | 5.6808 | 75.08 | -0.261 | -0.0684 | 0.1926 | 1,025.2523 | 0.124215 | -400.801124 | -400.792813 | -400.791869 | -400.834402 | 30.578 | CC1(CC=CC1=O)C#N | CC1(C#N)CC=CC1=O | false | CCC1(C)CCCC1C | O=C1C=CCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
35,977 | 3.20152 | 1.15751 | 0.92264 | 4.9333 | 76.67 | -0.2322 | 0.0193 | 0.2515 | 1,264.2884 | 0.1613 | -419.203634 | -419.195086 | -419.194142 | -419.23714 | 32.023 | N#CC1CNCCCO1 | N#CC1CNCCCO1 | true | CCC1CCCCCC1 | C1CNCCOC1 | 126.159 | 32.8397 | -0.11152 | 3 | 1 |
81,838 | 2.48842 | 1.62983 | 1.25867 | 4.3137 | 68.9 | -0.2494 | -0.0387 | 0.2107 | 1,037.8423 | 0.133448 | -458.93373 | -458.925148 | -458.924204 | -458.966821 | 31.947 | CC12OC1C(O)C2C=O | CC12OC1C(O)C2C=O | true | CCC1C(C)C2CC12C | C1CC2OC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
14,323 | 4.39116 | 1.88394 | 1.59817 | 2.9504 | 61.79 | -0.2627 | 0.023 | 0.2857 | 808.1072 | 0.120742 | -399.799192 | -399.792834 | -399.791889 | -399.830073 | 24.144 | N=C1CC2OCC2O1 | N=C1CC2OCC2O1 | true | CC1CC2CCC2C1 | N=C1CC2OCC2O1 | 113.116 | 26.9567 | 0.15137 | 3 | 1 |
51,738 | 2.76233 | 1.14274 | 0.95305 | 4.7001 | 74.46 | -0.2496 | 0.0241 | 0.2737 | 1,267.8077 | 0.14732 | -439.076398 | -439.067806 | -439.066862 | -439.110533 | 31.552 | O=CNC1CCC11CO1 | O=CNC1CCC12CO2 | false | CCCC1CCC12CC2 | C1CC2(C1)CO2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
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