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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
70,452 | 2.66503 | 1.41815 | 1.2137 | 1.2404 | 74.48 | -0.2241 | 0.0603 | 0.2844 | 1,104.7686 | 0.158514 | -422.956244 | -422.947977 | -422.947033 | -422.989221 | 32.302 | OC12CC1OC2C1CC1 | OC12CC1OC2C1CC1 | true | CC12CC1CC2C1CC1 | C1CC1C1OC2CC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
95,942 | 1.90932 | 1.56751 | 1.32801 | 2.1061 | 78.34 | -0.2383 | -0.025 | 0.2132 | 1,137.4436 | 0.180945 | -424.250484 | -424.240888 | -424.239944 | -424.2857 | 35.434 | CC1CCOC1(C)C=O | CC1CCOC1(C)C=O | true | CCC1(C)CCCC1C | C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
57,010 | 2.59866 | 1.4235 | 1.19878 | 3.3972 | 68.1 | -0.2635 | 0.0075 | 0.271 | 1,068.1559 | 0.126136 | -434.08179 | -434.07346 | -434.072516 | -434.115449 | 29.864 | NC(C#N)C1CN=CO1 | N#CC(N)C1CN=CO1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 125.131 | 31.8204 | -0.73562 | 4 | 1 |
125,200 | 3.48895 | 1.67297 | 1.13881 | 4.0948 | 69.74 | -0.2317 | -0.0189 | 0.2127 | 995.3552 | 0.103989 | -432.887876 | -432.880832 | -432.879888 | -432.920579 | 25.877 | CC1=C2OC=NC2=NN1 | Cc1[nH]nc2ncoc12 | false | CC1CCC2CCCC12 | c1nc2n[nH]cc2o1 | 123.115 | 30.8917 | 0.85932 | 3 | 1 |
11,476 | 3.22683 | 1.70054 | 1.3959 | 0.6383 | 70.79 | -0.2553 | 0.0844 | 0.3397 | 991.3836 | 0.177226 | -386.153955 | -386.145402 | -386.144458 | -386.187296 | 31.312 | COC1CCC(C)O1 | COC1CCC(C)O1 | true | CCC1CCC(C)C1 | C1CCOC1 | 116.16 | 30.578 | 1.1578 | 2 | 0 |
82,222 | 2.29315 | 1.9465 | 1.41395 | 0.1917 | 87.6 | -0.2522 | 0.0821 | 0.3343 | 1,044.1908 | 0.209312 | -351.144567 | -351.13701 | -351.136066 | -351.17591 | 32.332 | CC1C2CC2C2CC1C2 | CC1C2CC(C2)C2CC12 | false | CC1C2CC(C2)C2CC12 | C1C2CC1C1CC1C2 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
50,545 | 2.8137 | 1.12492 | 0.86911 | 5.3327 | 73.58 | -0.2507 | -0.0402 | 0.2105 | 1,294.4642 | 0.135624 | -418.003211 | -417.99432 | -417.993376 | -418.038206 | 31.08 | O=CC1CNC1CC#N | N#CCC1NCC1C=O | false | CCCC1CCC1CC | C1CNC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
25,544 | 5.6374 | 0.98683 | 0.83982 | 2.0815 | 63.87 | -0.2086 | -0.016 | 0.1926 | 1,244.409 | 0.089905 | -489.957878 | -489.950134 | -489.949189 | -489.990639 | 27.947 | O=CNC1=CNC(=O)O1 | O=CNc1c[nH]c(=O)o1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 128.087 | 29.0154 | -0.4638 | 3 | 2 |
111,165 | 3.88636 | 1.04704 | 0.95956 | 1.6713 | 80.49 | -0.2369 | 0.074 | 0.3109 | 1,284.7529 | 0.171836 | -403.049632 | -403.041378 | -403.040434 | -403.082565 | 32.299 | OCC1C2CC1C21CN1 | OCC1C2CC1C21CN1 | true | CCC1C2CC1C21CC1 | C1C2CC1C21CN1 | 125.171 | 32.9065 | -0.4134 | 2 | 2 |
129,781 | 3.28313 | 1.51178 | 1.05071 | 4.0395 | 71.96 | -0.2091 | 0.0264 | 0.2355 | 1,080.17 | 0.127292 | -434.068968 | -434.061016 | -434.060072 | -434.102527 | 28.945 | NC1=C2COCC2=NN1 | Nc1[nH]nc2c1COC2 | false | CC1CCC2CCCC12 | c1[nH]nc2c1COC2 | 125.131 | 31.4931 | 0.0221 | 3 | 2 |
72,516 | 2.19211 | 1.8618 | 1.64356 | 2.3667 | 74.21 | -0.2258 | -0.0199 | 0.206 | 966.7316 | 0.160309 | -423.055548 | -423.047589 | -423.046645 | -423.087765 | 30.945 | CC12CCC(CO1)C2=O | CC12CCC(CO1)C2=O | true | CC1C2CCC1(C)CC2 | O=C1C2CCC1OC2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
104,306 | 2.75354 | 1.31351 | 1.24348 | 1.412 | 84.7 | -0.2437 | 0.0828 | 0.3264 | 1,185.6311 | 0.205876 | -388.297054 | -388.287959 | -388.287015 | -388.330307 | 35.932 | CCC1(C)OCC2CC12 | CCC1(C)OCC2CC21 | false | CCC1(C)CCC2CC21 | C1OCC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
80,475 | 2.06735 | 1.50988 | 1.31398 | 0.2161 | 91.11 | -0.2545 | 0.0696 | 0.324 | 1,194.2274 | 0.230378 | -352.359314 | -352.349858 | -352.348913 | -352.393239 | 37.48 | CC1C2CC(C)C(C)C12 | CC1CC2C(C)C2C1C | false | CC1CC2C(C)C2C1C | C1CC2CC2C1 | 124.227 | 39.089 | 2.5444 | 0 | 0 |
55,114 | 2.47875 | 1.44506 | 1.15511 | 1.9644 | 75.73 | -0.2282 | -0.0103 | 0.218 | 1,133.6991 | 0.15721 | -423.014374 | -423.005206 | -423.004262 | -423.04857 | 34.125 | CC(=O)C1CC2CC12O | CC(=O)C1CC2CC21O | false | CC(C)C1CC2CC21C | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
31,108 | 3.22538 | 1.18979 | 0.8934 | 4.774 | 67.16 | -0.2152 | 0.0211 | 0.2363 | 1,246.4433 | 0.125542 | -471.22439 | -471.215567 | -471.214623 | -471.258093 | 32.445 | NCC1=C(N)OC(O)=N1 | NCc1nc(O)oc1N | false | CCC1CC(C)CC1C | c1cocn1 | 129.119 | 30.4716 | -0.5789 | 5 | 3 |
56,843 | 3.16571 | 1.18985 | 1.01459 | 4.5455 | 73.26 | -0.2485 | 0.005 | 0.2535 | 1,184.3146 | 0.136696 | -417.91917 | -417.911106 | -417.910161 | -417.952591 | 30.103 | OC(C#N)C1C2CN1C2 | N#CC(O)C1C2CN1C2 | false | CCC(C)C1C2CC1C2 | C1C2CN1C2 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
108,759 | 2.72349 | 1.16841 | 0.91197 | 4.7561 | 83.03 | -0.2357 | -0.0197 | 0.2161 | 1,334.9893 | 0.170928 | -403.21331 | -403.203831 | -403.202887 | -403.248121 | 34.778 | CCC1=CC(=O)NC1C | CCC1=CC(=O)NC1C | true | CCC1CC(C)CC1C | O=C1C=CCN1 | 125.171 | 35.9787 | 0.8411 | 1 | 1 |
27,204 | 3.48724 | 1.64128 | 1.12244 | 1.7358 | 70.14 | -0.1949 | 0.0009 | 0.1958 | 994.6766 | 0.104502 | -432.894071 | -432.886935 | -432.885991 | -432.926535 | 26.87 | NC1=C2N=COC2=CN1 | Nc1[nH]cc2ocnc12 | false | CC1CCC2CCCC12 | c1nc2c[nH]cc2o1 | 123.115 | 32.7721 | 0.7381 | 3 | 2 |
69,007 | 3.00039 | 1.26526 | 1.17368 | 1.9529 | 76.66 | -0.2203 | 0.0716 | 0.2918 | 1,147.6193 | 0.158289 | -422.96178 | -422.953334 | -422.95239 | -422.994932 | 32.713 | OC12CC1(OC2)C1CC1 | OC12COC1(C1CC1)C2 | false | CC12CCC1(C1CC1)C2 | C1CC1C12CC1CO2 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
66,599 | 3.04048 | 2.03254 | 1.87712 | 1.5639 | 80.7 | -0.2011 | -0.0789 | 0.1222 | 845.7508 | 0.148271 | -364.658406 | -364.65176 | -364.650816 | -364.688797 | 28.276 | CC12C3C4C=C1CC4N23 | CC12C3=CC4C(C3)N1C42 | false | CC12C3CC4C(C3)C1C42 | C1=C2CC3C1C1C2N31 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
30,009 | 3.31254 | 1.61489 | 1.13582 | 2.2965 | 72.61 | -0.1993 | -0.0209 | 0.1784 | 1,009.0207 | 0.115825 | -416.832459 | -416.825529 | -416.824585 | -416.863779 | 27.214 | OC1C=CC2=C1NC=N2 | OC1C=Cc2nc[nH]c21 | false | CC1CCC2CCCC12 | C1=Cc2nc[nH]c2C1 | 122.127 | 32.5815 | 0.4699 | 2 | 2 |
100,436 | 3.77569 | 0.64095 | 0.57849 | 2.6688 | 80.79 | -0.2428 | -0.0208 | 0.2221 | 1,898.7606 | 0.167263 | -440.299377 | -440.288445 | -440.287501 | -440.337671 | 36.662 | COC(C)=NCCC=O | COC(C)=NCCC=O | true | CCCCCC(C)CC | 129.159 | 35.666 | 0.6402 | 3 | 0 | |
109,529 | 1.94922 | 1.52853 | 1.17435 | 6.7142 | 71.33 | -0.285 | -0.0107 | 0.2743 | 1,111.7483 | 0.111423 | -416.799981 | -416.791016 | -416.790072 | -416.834241 | 31.025 | COC1C(C#N)C1C#N | COC1C(C#N)C1C#N | true | CCC1C(CC)C1CC | C1CC1 | 122.127 | 29.003 | 0.29456 | 3 | 0 |
64,969 | 3.50975 | 1.00689 | 0.84768 | 3.1587 | 78.79 | -0.2412 | -0.019 | 0.2222 | 1,371.1804 | 0.144428 | -401.906204 | -401.896477 | -401.895533 | -401.941513 | 35.355 | CC1(CN1)C(=O)CC#C | C#CCC(=O)C1(C)CN1 | false | CCCC(C)C1(C)CC1 | C1CN1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
46,272 | 3.09661 | 1.49845 | 1.24191 | 5.114 | 69.33 | -0.2413 | 0.0256 | 0.2669 | 1,011.2876 | 0.124368 | -437.855502 | -437.84789 | -437.846946 | -437.888014 | 28.529 | O=C1NCC11CC2OC12 | O=C1NCC12CC1OC12 | false | CC1CCC12CC1CC12 | O=C1NCC12CC1OC12 | 125.127 | 28.7207 | -0.7263 | 2 | 1 |
75,251 | 3.98813 | 1.14028 | 1.03191 | 0.9412 | 72.62 | -0.2492 | 0.0228 | 0.272 | 1,198.189 | 0.147663 | -439.088752 | -439.080462 | -439.079518 | -439.122388 | 30.252 | CC1=NCC2(COC2)O1 | CC1=NCC2(COC2)O1 | true | CC1CCC2(CCC2)C1 | C1=NCC2(COC2)O1 | 127.143 | 32.611 | 0.204 | 3 | 0 |
2,953 | 6.05336 | 1.89231 | 1.5841 | 1.2012 | 52.62 | -0.257 | 0.08 | 0.3371 | 766.6366 | 0.126193 | -382.77957 | -382.772776 | -382.771832 | -382.810949 | 24.034 | OCC1COCO1 | OCC1COCO1 | true | CCC1CCCC1 | C1COCO1 | 104.105 | 22.7778 | -0.6484 | 3 | 1 |
94,429 | 2.56271 | 1.41004 | 1.2883 | 3.1129 | 70.73 | -0.2307 | 0.018 | 0.2487 | 1,064.6741 | 0.135663 | -455.103721 | -455.095083 | -455.094139 | -455.137412 | 31.581 | OC1COC11CNC1=N | N=C1NCC12OCC2O | false | CC1CCC12CCC2C | N=C1NCC12CCO2 | 128.131 | 30.4192 | -1.30323 | 3 | 3 |
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 |
126,755 | 3.14359 | 1.14725 | 0.91044 | 1.2182 | 76.66 | -0.219 | 0.0086 | 0.2276 | 1,319.1344 | 0.147644 | -435.28836 | -435.279002 | -435.278058 | -435.323686 | 33.101 | CCN1N=C(C)C(O)=N1 | CCn1nc(C)c(O)n1 | false | CCC1CC(C)C(C)C1 | c1cn[nH]n1 | 127.147 | 32.0978 | 0.31202 | 4 | 1 |
54,150 | 2.46214 | 1.46875 | 1.0908 | 5.3065 | 72.54 | -0.2442 | 0.0248 | 0.269 | 1,147.5406 | 0.159219 | -456.367966 | -456.358578 | -456.357634 | -456.401676 | 35.769 | CC1([NH3+])CC1(N)C([O-])=O | CC1([NH3+])CC1(N)C(=O)[O-] | false | CC(C)C1(C)CC1(C)C | C1CC1 | 130.147 | 27.8355 | -3.1619 | 3 | 2 |
104,057 | 2.92875 | 1.19412 | 1.10618 | 1.2474 | 84.85 | -0.2461 | 0.0718 | 0.3179 | 1,257.6304 | 0.205406 | -388.268021 | -388.258757 | -388.257813 | -388.302018 | 36.267 | CCC1(O)CC2CCC12 | CCC1(O)CC2CCC21 | false | CCC1(C)CC2CCC21 | C1CC2CCC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
65,777 | 2.5473 | 1.29133 | 1.15481 | 3.5517 | 81.9 | -0.2462 | 0.0305 | 0.2767 | 1,203.1309 | 0.19518 | -404.398929 | -404.389528 | -404.388584 | -404.433215 | 35.465 | CC1(CCCC1)NC=O | CC1(NC=O)CCCC1 | false | CCCC1(C)CCCC1 | C1CCCC1 | 127.187 | 36.0727 | 1.0651 | 1 | 1 |
17,804 | 4.50272 | 1.59736 | 1.40708 | 3.3517 | 68.95 | -0.2394 | 0.0259 | 0.2653 | 916.6306 | 0.143665 | -363.842992 | -363.83569 | -363.834746 | -363.875088 | 27.822 | NC(=O)C1C2CC1C2 | NC(=O)C1C2CC1C2 | true | CC(C)C1C2CC1C2 | C1C2CC1C2 | 111.144 | 28.8984 | 0.1277 | 1 | 1 |
1,650 | 5.18576 | 1.97257 | 1.44201 | 0.2161 | 52.22 | -0.2405 | -0.0288 | 0.2117 | 800.6407 | 0.102097 | -377.845502 | -377.837829 | -377.836885 | -377.877565 | 26.323 | CNC(=O)C(N)=O | CNC(=O)C(N)=O | true | CCC(C)C(C)C | 102.093 | 23.2611 | -1.7823 | 2 | 2 | |
5,776 | 6.48308 | 1.46554 | 1.29687 | 1.952 | 60.77 | -0.2448 | -0.0138 | 0.231 | 894.6878 | 0.096989 | -398.600314 | -398.594014 | -398.59307 | -398.631367 | 22.715 | C1OC1C1=CN=CO1 | c1ncc(C2CO2)o1 | false | C1CCC(C2CC2)C1 | c1ncc(C2CO2)o1 | 111.1 | 25.196 | 0.7459 | 3 | 0 |
34,431 | 3.02664 | 1.78453 | 1.30578 | 1.7747 | 78.6 | -0.2366 | 0.0367 | 0.2733 | 972.4031 | 0.13664 | -384.608485 | -384.601519 | -384.600575 | -384.639559 | 28.663 | C#CC12OCC3C1CC23 | C#CC12OCC3C1CC32 | false | CCC12CCC3C1CC32 | C1OC2C3CC2C13 | 120.151 | 32.603 | 0.6545 | 1 | 0 |
113,609 | 3.5326 | 0.71025 | 0.62437 | 5.3703 | 82.13 | -0.2683 | -0.0503 | 0.218 | 1,689.2786 | 0.112542 | -416.756752 | -416.747837 | -416.746892 | -416.79157 | 31.35 | OCC1NC1C#CC#N | N#CC#CC1NC1CO | false | CCCCC1CC1CC | C1CN1 | 122.127 | 31.1865 | -1.15392 | 3 | 2 |
89,780 | 2.45081 | 1.50106 | 1.07574 | 1.038 | 74.37 | -0.258 | 0.0325 | 0.2905 | 1,124.1459 | 0.133681 | -421.752097 | -421.743499 | -421.742555 | -421.78534 | 32.804 | OC1CC2(CO2)C1C#C | C#CC1C(O)CC12CO2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CO2 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
70,896 | 3.27547 | 1.49307 | 1.39647 | 1.202 | 77.2 | -0.2259 | 0.0659 | 0.2918 | 1,020.7556 | 0.172539 | -403.1508 | -403.143121 | -403.142177 | -403.182192 | 31.862 | CC12CC3(O)CC1N2C3 | CC12CC3(O)CC1N2C3 | true | CC12CC3C(C1)C3(C)C2 | C1C2CC3C1N3C2 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
16,346 | 3.00971 | 1.85591 | 1.42266 | 1.1611 | 63.97 | -0.2414 | 0.0486 | 0.2899 | 913.1026 | 0.141961 | -400.939246 | -400.931249 | -400.930305 | -400.971757 | 29.722 | OCC12CN1CC2O | OCC12CN1CC2O | true | CCC12CC1CC2C | C1CN2CC12 | 115.132 | 27.3966 | -1.5924 | 3 | 2 |
73,658 | 2.47028 | 1.66454 | 1.40388 | 1.8251 | 72.27 | -0.2684 | 0.0156 | 0.284 | 1,004.2605 | 0.148747 | -439.103258 | -439.095236 | -439.094291 | -439.135764 | 30.87 | OC12CCCC1OC2=N | N=C1OC2CCCC12O | false | CC1CC2CCCC12C | N=C1OC2CCCC12 | 127.143 | 31.4005 | 0.27747 | 3 | 2 |
40,817 | 3.7513 | 1.11773 | 0.9711 | 1.4834 | 77.02 | -0.2477 | 0.0177 | 0.2655 | 1,241.5165 | 0.160307 | -422.99862 | -422.990607 | -422.989663 | -423.031881 | 30.384 | C1OC1C1COCC=C1 | C1=CC(C2CO2)COC1 | false | C1CCC(C2CC2)CC1 | C1=CC(C2CO2)COC1 | 126.155 | 33.189 | 0.5878 | 2 | 0 |
64,677 | 3.41929 | 1.01775 | 0.93225 | 2.8289 | 74.34 | -0.2435 | -0.024 | 0.2195 | 1,272.1735 | 0.132229 | -421.800088 | -421.791031 | -421.790087 | -421.834189 | 34.263 | OC1(CC#C)CC(=O)C1 | C#CCC1(O)CC(=O)C1 | false | CCCC1(C)CC(C)C1 | O=C1CCC1 | 124.139 | 32.6408 | 0.1037 | 2 | 1 |
246 | 8.23674 | 2.10689 | 1.8256 | 3.7344 | 44.18 | -0.2502 | -0.0278 | 0.2223 | 637.4959 | 0.083052 | -322.469844 | -322.463011 | -322.462067 | -322.501174 | 22.336 | NC(=O)CC=O | NC(=O)CC=O | true | CCCC(C)C | 87.078 | 19.8754 | -0.9393 | 2 | 1 | |
96,764 | 2.45913 | 1.40243 | 0.96907 | 3.4476 | 81.51 | -0.2168 | 0.0203 | 0.2371 | 1,254.0525 | 0.157373 | -419.161895 | -419.152173 | -419.151229 | -419.197512 | 33.804 | CN=C1N(C)CC11CO1 | CN=C1N(C)CC12CO2 | false | CCC1C(C)CC12CC2 | N=C1NCC12CO2 | 126.159 | 34.672 | -0.2709 | 2 | 0 |
2,961 | 6.48956 | 1.78438 | 1.5473 | 2.7619 | 54.28 | -0.2846 | -0.0991 | 0.1856 | 748.6499 | 0.078602 | -339.423497 | -339.416996 | -339.416052 | -339.454399 | 22.089 | O=C(C#N)C1CN1 | N#CC(=O)C1CN1 | false | CCC(C)C1CC1 | C1CN1 | 96.089 | 22.4107 | -0.94912 | 3 | 1 |
85,760 | 3.35807 | 1.20177 | 1.03308 | 4.2037 | 71.66 | -0.2593 | 0.033 | 0.2923 | 1,150.8784 | 0.138234 | -418.004536 | -417.996712 | -417.995768 | -418.03713 | 30.004 | OC1CC(C#N)C2NC12 | N#CC1CC(O)C2NC12 | false | CCC1CC(C)C2CC12 | C1CC2NC2C1 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
12,284 | 3.15018 | 1.44187 | 1.17712 | 1.598 | 78.28 | -0.2374 | 0.0826 | 0.32 | 1,149.2025 | 0.198947 | -350.204527 | -350.195035 | -350.194091 | -350.239065 | 34.729 | CCC1OC(C)C1C | CCC1OC(C)C1C | true | CCC1CC(C)C1C | C1COC1 | 114.188 | 33.79 | 1.8198 | 1 | 0 |
32,176 | 3.6807 | 1.15773 | 0.88557 | 3.2141 | 71.56 | -0.2396 | -0.042 | 0.1976 | 1,227.6417 | 0.113824 | -453.995316 | -453.987395 | -453.98645 | -454.028358 | 29.083 | OCC1=CN=CC(O)=N1 | OCc1cncc(O)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 126.115 | 29.6196 | -0.3255 | 4 | 2 |
40,353 | 4.02566 | 1.33529 | 1.25948 | 2.226 | 71.7 | -0.2399 | -0.0046 | 0.2354 | 1,029.3356 | 0.136087 | -421.746996 | -421.739889 | -421.738945 | -421.778801 | 28.25 | C1OC1C12CC(O1)C=C2 | C1=CC2(C3CO3)CC1O2 | false | C1CC2(C3CC3)CC1C2 | C1=CC2(C3CO3)CC1O2 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
125,675 | 2.92019 | 1.43834 | 1.01654 | 2.506 | 79.06 | -0.2002 | 0.0312 | 0.2315 | 1,164.3987 | 0.14906 | -398.119628 | -398.111242 | -398.110297 | -398.152981 | 31.194 | CC1=NNC=C1N1CC1 | Cc1n[nH]cc1N1CC1 | false | CC1CCCC1C1CC1 | c1n[nH]cc1N1CC1 | 123.159 | 35.5377 | 0.53812 | 2 | 1 |
115,908 | 3.2602 | 1.22908 | 1.0706 | 2.6183 | 77.64 | -0.2329 | 0.0722 | 0.3051 | 1,191.4275 | 0.184658 | -424.204101 | -424.195998 | -424.195054 | -424.236633 | 32.158 | OCC1COC2CC1C2 | OCC1COC2CC1C2 | true | CCC1CCC2CC1C2 | C1CC2CC(C2)O1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
31,291 | 2.0007 | 1.62049 | 0.94738 | 1.2265 | 86.38 | -0.2115 | -0.016 | 0.1956 | 1,234.9057 | 0.135095 | -384.69687 | -384.688156 | -384.687212 | -384.730798 | 32.292 | CCC1=C(OC=C1)C#C | C#Cc1occc1CC | false | CCC1CCCC1CC | c1ccoc1 | 120.151 | 36.021 | 1.8233 | 1 | 0 |
124,084 | 5.11805 | 1.02068 | 0.9485 | 1.632 | 62.73 | -0.266 | -0.0785 | 0.1874 | 1,183.3856 | 0.101121 | -469.919337 | -469.912027 | -469.911083 | -469.953724 | 25.286 | C1OCC1C1=NON=N1 | C1OCC1c1nnon1 | false | C1CCC(C2CCC2)C1 | C1OCC1c1nnon1 | 127.103 | 25.653 | -0.4216 | 5 | 0 |
47,540 | 2.69727 | 1.58747 | 1.09613 | 3.7862 | 77.55 | -0.2345 | 0.0139 | 0.2484 | 1,109.2881 | 0.161801 | -419.181081 | -419.173361 | -419.172417 | -419.213352 | 30.282 | N=C1CN2CC2CCO1 | N=C1CN2CC2CCO1 | true | CC1CCCC2CC2C1 | N=C1CN2CC2CCO1 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
46,378 | 3.68725 | 0.99574 | 0.86344 | 1.7683 | 74.01 | -0.2522 | 0.0154 | 0.2677 | 1,356.1424 | 0.147179 | -439.049352 | -439.040892 | -439.039948 | -439.08347 | 31.06 | N=C1OCC1OC1CC1 | N=C1OCC1OC1CC1 | true | CC1CCC1CC1CC1 | N=C1OCC1OC1CC1 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
43,441 | 3.03284 | 1.47177 | 1.08151 | 2.8895 | 71.26 | -0.2758 | -0.0124 | 0.2634 | 1,088.2573 | 0.125091 | -437.936019 | -437.928391 | -437.927446 | -437.968934 | 28.849 | N=C1CC2(CC2)C(=O)O1 | N=C1CC2(CC2)C(=O)O1 | true | CC1CC(C)C2(CC2)C1 | N=C1CC2(CC2)C(=O)O1 | 125.127 | 30.1027 | 0.69077 | 3 | 1 |
112,321 | 3.10429 | 1.20544 | 0.95725 | 5.037 | 71.5 | -0.2481 | -0.0069 | 0.2412 | 1,214.8585 | 0.148041 | -439.084415 | -439.076087 | -439.075143 | -439.117863 | 31.151 | OCC1CC(=O)N2CC12 | O=C1CC(CO)C2CN12 | false | CCC1CC(C)C2CC12 | O=C1CCC2CN12 | 127.143 | 30.6938 | -0.7906 | 2 | 1 |
101,095 | 2.20645 | 1.38971 | 0.96265 | 3.5257 | 65.05 | -0.2625 | -0.0518 | 0.2107 | 1,206.1291 | 0.133396 | -496.073019 | -496.06383 | -496.062886 | -496.107214 | 33.434 | OCC(O)C1(CO1)C=O | O=CC1(C(O)CO)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 132.115 | 27.8396 | -1.6925 | 4 | 2 |
59,426 | 3.30981 | 1.02769 | 0.94675 | 1.9566 | 82.93 | -0.2283 | 0.0682 | 0.2966 | 1,363.1152 | 0.192649 | -404.293368 | -404.283811 | -404.282866 | -404.327916 | 35.845 | CC(C)N1CC11COC1 | CC(C)N1CC12COC2 | false | CC(C)C1CC12CCC2 | C1NC12COC2 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
68,113 | 4.27402 | 1.07627 | 1.06924 | 2.5581 | 76.57 | -0.2357 | 0.0837 | 0.3195 | 1,215.9495 | 0.157577 | -422.942157 | -422.933782 | -422.932838 | -422.975376 | 32.046 | CC12CC(C1)(O2)C1CO1 | CC12CC(C3CO3)(C1)O2 | false | CC12CC(C3CC3)(C1)C2 | C1OC1C12CC(C1)O2 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
88,340 | 2.61784 | 1.17238 | 0.94337 | 0.4634 | 73.71 | -0.2451 | -0.0335 | 0.2116 | 1,271.6088 | 0.134442 | -455.137912 | -455.128708 | -455.127764 | -455.172776 | 32.244 | CN1CC1C(=O)OC=N | CN1CC1C(=O)OC=N | true | CCCC(C)C1CC1C | C1CN1 | 128.131 | 31.2937 | -0.54933 | 4 | 1 |
5,433 | 3.58231 | 1.89371 | 1.24846 | 0.3606 | 72.99 | -0.2141 | -0.0024 | 0.2117 | 920.4071 | 0.10638 | -345.412127 | -345.404675 | -345.403731 | -345.443784 | 27.605 | CC1=C(C=CO1)C#C | C#Cc1ccoc1C | false | CCC1CCCC1C | c1ccoc1 | 106.124 | 31.38 | 1.56932 | 1 | 0 |
86,970 | 2.46025 | 1.44472 | 1.19284 | 3.4383 | 77.38 | -0.2612 | 0.0038 | 0.2649 | 1,117.9544 | 0.148159 | -401.970863 | -401.962464 | -401.96152 | -402.00393 | 31.598 | CC1OC(CC=C1)C#N | CC1C=CCC(C#N)O1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 123.155 | 33.705 | 1.24358 | 2 | 0 |
63,532 | 2.87458 | 1.33836 | 1.20696 | 1.7058 | 82.73 | -0.2443 | 0.0826 | 0.3269 | 1,150.7917 | 0.180796 | -387.04118 | -387.032289 | -387.031345 | -387.074267 | 34.725 | CC1(C)CC11CC2OC12 | CC1(C)CC12CC1OC12 | false | CC1(C)CC12CC1CC12 | C1CC12CC1OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
5,912 | 4.10977 | 1.2844 | 1.21971 | 4.5874 | 67.36 | -0.2851 | 0.0104 | 0.2955 | 1,015.5773 | 0.115468 | -362.641525 | -362.632549 | -362.631604 | -362.674759 | 32.415 | CC(O)(CC#N)C#C | C#CC(C)(O)CC#N | false | CCCC(C)(C)CC | 109.128 | 29.6868 | 0.28428 | 2 | 1 | |
21,116 | 5.10389 | 1.58599 | 1.21924 | 3.4065 | 76 | -0.1998 | -0.0328 | 0.1669 | 954.067 | 0.120967 | -358.842925 | -358.835792 | -358.834848 | -358.874311 | 26.473 | CN=C1C=CNN=C1 | CN=c1cc[nH]nc1 | false | CCC1CCCCC1 | N=c1cc[nH]nc1 | 109.132 | 30.0747 | -0.0598 | 2 | 1 |
84,150 | 2.41518 | 1.55359 | 1.07746 | 1.8402 | 81.01 | -0.2252 | 0.0128 | 0.238 | 1,167.1034 | 0.171693 | -403.13142 | -403.122911 | -403.121967 | -403.164229 | 33.243 | CC1=CC(O)C2CN2C1 | CC1=CC(O)C2CN2C1 | true | CC1CC(C)C2CC2C1 | C1=CCN2CC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
55,360 | 3.08036 | 1.37338 | 1.12803 | 5.2718 | 72.13 | -0.2303 | -0.005 | 0.2252 | 1,117.9855 | 0.147026 | -439.071658 | -439.063158 | -439.062214 | -439.105702 | 31.023 | CC(=O)C1OCC2NC12 | CC(=O)C1OCC2NC21 | false | CC(C)C1CCC2CC21 | C1OCC2NC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
118,320 | 2.29873 | 0.95074 | 0.74314 | 1.7967 | 80.99 | -0.2513 | -0.052 | 0.1993 | 1,605.6209 | 0.178263 | -424.265317 | -424.254312 | -424.253368 | -424.302546 | 37.953 | CCCC(C=O)C(C)=O | CCCC(C=O)C(C)=O | true | CCCC(CC)C(C)C | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
84,756 | 2.88026 | 1.4073 | 1.10462 | 1.7261 | 78.1 | -0.2504 | -0.0512 | 0.1991 | 1,115.1946 | 0.138034 | -418.051352 | -418.043281 | -418.042336 | -418.084832 | 30.214 | CC1C=CC(=O)NC=N1 | CC1C=CC(=O)NC=N1 | true | CC1CCCC(C)CC1 | O=C1C=CCN=CN1 | 124.143 | 35.2367 | 0.0892 | 2 | 1 |
127,498 | 4.0025 | 1.1568 | 0.90254 | 2.6625 | 74.3 | -0.2311 | -0.0132 | 0.2179 | 1,213.827 | 0.100857 | -432.864469 | -432.856068 | -432.855124 | -432.897885 | 30.137 | CN1N=C(N=C1O)C#C | C#Cc1nc(O)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1nc[nH]n1 | 123.115 | 30.6028 | -0.498 | 4 | 1 |
60,963 | 2.97656 | 0.89622 | 0.74316 | 2.26 | 79.68 | -0.2472 | -0.0223 | 0.2249 | 1,539.2812 | 0.180311 | -424.225863 | -424.215899 | -424.214955 | -424.261655 | 36.239 | CC(C=O)C1CC(O)C1 | CC(C=O)C1CC(O)C1 | true | CCC(C)C1CC(C)C1 | C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
49,662 | 2.66711 | 1.72008 | 1.43442 | 3.2067 | 73 | -0.2382 | -0.0275 | 0.2107 | 959.083 | 0.136432 | -421.787052 | -421.779757 | -421.778813 | -421.819021 | 28.329 | O=CC1C2OC3CC3C12 | O=CC1C2OC3CC3C12 | true | CCC1C2CC3CC3C12 | C1C2OC3CC3C12 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
33,928 | 3.52037 | 1.38148 | 1.1694 | 2.9424 | 70.91 | -0.2577 | -0.0127 | 0.245 | 1,024.7939 | 0.11474 | -416.816062 | -416.808744 | -416.8078 | -416.848004 | 27.466 | N#CC12CC1N=COC2 | N#CC12COC=NC1C2 | false | CCC12CCCCC1C2 | C1=NC2CC2CO1 | 122.127 | 30.895 | 0.32718 | 3 | 0 |
156 | 7.29736 | 7.21425 | 3.92627 | 0.1413 | 50.34 | -0.2335 | 0.0325 | 0.2661 | 375.5096 | 0.116471 | -195.226072 | -195.221411 | -195.220467 | -195.253489 | 17.052 | C1CC=CC1 | C1=CCCC1 | false | C1CCCC1 | C1=CCCC1 | 68.119 | 22.991 | 1.7265 | 0 | 0 |
130,420 | 5.20504 | 0.92741 | 0.83774 | 5.7528 | 66.83 | -0.274 | -0.0718 | 0.2022 | 1,307.3279 | 0.090469 | -448.922028 | -448.914046 | -448.913102 | -448.955938 | 27.498 | NCC1=NC(=NO1)C#N | N#Cc1noc(CN)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 124.103 | 26.9044 | -0.60002 | 5 | 1 |
8,916 | 3.52556 | 1.25088 | 0.98048 | 4.9869 | 72.17 | -0.2835 | 0.0346 | 0.3181 | 1,208.0952 | 0.163458 | -365.084496 | -365.074728 | -365.073784 | -365.119135 | 34.632 | CCC(O)C(C)C#N | CCC(O)C(C)C#N | true | CCC(C)C(C)CC | 113.16 | 31.0748 | 0.91698 | 2 | 1 | |
53,266 | 3.67264 | 0.84976 | 0.75571 | 1.8062 | 82.89 | -0.2369 | 0.0326 | 0.2695 | 1,541.4599 | 0.146246 | -401.86887 | -401.85955 | -401.858606 | -401.9046 | 32.682 | CC#CC1NC11COC1 | CC#CC1NC12COC2 | false | CCCC1CC12CCC2 | C1NC12COC2 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
100,667 | 1.94002 | 1.4447 | 1.10073 | 1.7579 | 75.3 | -0.2415 | -0.0242 | 0.2173 | 1,238.2981 | 0.177635 | -461.366797 | -461.355663 | -461.354718 | -461.403378 | 39.52 | COC(C)C(C)(O)C=O | COC(C)C(C)(O)C=O | true | CCC(C)C(C)(C)CC | 132.159 | 33.1588 | -0.0288 | 3 | 1 | |
9,458 | 2.93785 | 1.81049 | 1.66645 | 2.5121 | 61.09 | -0.2446 | 0.0026 | 0.2472 | 836.6104 | 0.093604 | -398.572233 | -398.564276 | -398.563332 | -398.604468 | 28.651 | OC1(CNC1=O)C#C | C#CC1(O)CNC1=O | false | CCC1(C)CCC1C | O=C1CCN1 | 111.1 | 26.7925 | -1.5195 | 2 | 2 |
54,141 | 2.3339 | 1.34904 | 1.15863 | 1.5014 | 79.22 | -0.2388 | -0.0186 | 0.2201 | 1,211.5968 | 0.177059 | -424.244834 | -424.233809 | -424.232865 | -424.280789 | 39.445 | CC(=O)C1(C)OC1(C)C | CC(=O)C1(C)OC1(C)C | true | CC(C)C1(C)CC1(C)C | C1CO1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
25,642 | 6.59311 | 0.73147 | 0.66171 | 1.5277 | 90.33 | -0.1885 | -0.0067 | 0.1817 | 1,667.3635 | 0.12395 | -400.753085 | -400.743964 | -400.743019 | -400.788812 | 32.386 | CC#CC1=CC(N)=CO1 | CC#Cc1cc(N)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 121.139 | 35.6724 | 1.2332 | 2 | 1 |
10,920 | 3.16396 | 1.84472 | 1.48162 | 1.3033 | 75 | -0.2423 | 0.0722 | 0.3145 | 953.2312 | 0.176037 | -348.982713 | -348.974047 | -348.973103 | -349.015175 | 32.994 | CC1C2CC2(C)C1O | CC1C(O)C2(C)CC12 | false | CC1C(C)C2(C)CC12 | C1CC2CC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
36,504 | 3.72577 | 0.96168 | 0.80942 | 4.0558 | 84.5 | -0.2479 | 0.0198 | 0.2677 | 1,410.85 | 0.172939 | -366.054122 | -366.045617 | -366.044673 | -366.087634 | 32.274 | N#CCC1CCC=CC1 | N#CCC1CC=CCC1 | false | CCCC1CCCCC1 | C1=CCCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
22,621 | 2.62862 | 1.53614 | 1.23075 | 1.0166 | 73.11 | -0.2378 | 0.001 | 0.2388 | 1,035.9523 | 0.123392 | -437.796193 | -437.788316 | -437.787372 | -437.828324 | 30.978 | ON=C1C2CC1(O)C=C2 | ON=C1C2C=CC1(O)C2 | false | CCC1C2CCC1(C)C2 | N=C1C2C=CC1C2 | 125.127 | 31.4183 | 0.1374 | 3 | 2 |
12,003 | 3.00198 | 1.94352 | 1.68649 | 0.1574 | 80.5 | -0.2611 | 0.0825 | 0.3436 | 926.8605 | 0.201559 | -313.083388 | -313.075451 | -313.074507 | -313.114742 | 32.457 | CC1(C)CCC2CC12 | CC1(C)CCC2CC21 | false | CC1(C)CCC2CC21 | C1CC2CC2C1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
3,111 | 6.14116 | 2.11955 | 1.84486 | 1.8787 | 64.9 | -0.2432 | 0.0319 | 0.275 | 705.8501 | 0.113648 | -287.362939 | -287.35666 | -287.355716 | -287.392753 | 24.245 | C#CC12CCC1N2 | C#CC12CCC1N2 | true | CCC12CCC1C2 | C1CC2NC12 | 93.129 | 27.7217 | 0.124 | 1 | 1 |
12,059 | 4.55055 | 1.61886 | 1.50379 | 2.9867 | 58.3 | -0.2579 | -0.0471 | 0.2108 | 839.5593 | 0.105343 | -419.636223 | -419.629225 | -419.628281 | -419.667422 | 26.35 | OC1(CC2OC12)C=O | O=CC1(O)CC2OC21 | false | CCC1(C)CC2CC21 | C1CC2OC12 | 114.1 | 24.2918 | -0.9125 | 3 | 1 |
71,904 | 3.1398 | 1.76721 | 1.75534 | 1.7948 | 73.54 | -0.2444 | 0.0894 | 0.3338 | 900.9747 | 0.161453 | -423.037024 | -423.030304 | -423.02936 | -423.06759 | 28.7 | CC12CC3C(CC3O1)O2 | CC12CC3C(CC3O1)O2 | true | CC12CC3CC(C1)C3C2 | C1C2OC3CC2C1O3 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
39,705 | 4.37319 | 1.55736 | 1.51682 | 0.6709 | 74.59 | -0.2311 | 0.0674 | 0.2985 | 907.0462 | 0.138382 | -380.740722 | -380.734571 | -380.733627 | -380.771013 | 26.007 | C1NC11C2C3C4C2C1N34 | C1NC12C1C3C4C1N4C32 | false | C1CC12C1C3C4C3C2C41 | C1NC12C1C3C4C1N4C32 | 120.155 | 30.9167 | -0.977 | 2 | 1 |
17,616 | 3.68869 | 1.56159 | 1.17988 | 3.7217 | 65.84 | -0.2558 | -0.0097 | 0.2462 | 1,015.2008 | 0.140871 | -400.996105 | -400.987599 | -400.986655 | -401.029821 | 30.517 | CC(O)C(=O)N1CC1 | CC(O)C(=O)N1CC1 | true | CC(C)C(C)C1CC1 | C1CN1 | 115.132 | 28.2608 | -0.7906 | 2 | 1 |
118,518 | 2.74683 | 0.82009 | 0.66964 | 1.4641 | 89.31 | -0.2555 | 0.0529 | 0.3084 | 1,735.6218 | 0.202247 | -388.251348 | -388.239906 | -388.238962 | -388.288903 | 40.346 | CCC(COC)CC#C | C#CCC(CC)COC | false | CCCC(CC)CCC | 126.199 | 39.107 | 1.6823 | 1 | 0 | |
11,636 | 3.11016 | 1.88721 | 1.46401 | 0.6527 | 79.61 | -0.2543 | 0.0459 | 0.3002 | 927.2864 | 0.153663 | -310.590295 | -310.582744 | -310.5818 | -310.621749 | 29.877 | CC1C2CC1(C2)C#C | C#CC12CC(C1)C2C | false | CCC12CC(C1)C2C | C1C2CC1C2 | 106.168 | 33.154 | 1.6657 | 0 | 0 |
81,117 | 2.61432 | 1.68754 | 1.26177 | 1.8923 | 79.93 | -0.2321 | 0.0097 | 0.2418 | 1,018.0323 | 0.13516 | -384.617554 | -384.609629 | -384.608685 | -384.649525 | 31.782 | OC1C2CC1(C=C2)C#C | C#CC12C=CC(C1)C2O | false | CCC12CCC(C1)C2C | C1=CC2CC1C2 | 120.151 | 34.5198 | 0.5566 | 1 | 1 |
47,585 | 2.57512 | 1.86646 | 1.20325 | 2.6508 | 69.78 | -0.2351 | 0.0078 | 0.2429 | 1,010.1592 | 0.138828 | -455.12098 | -455.113724 | -455.11278 | -455.152954 | 27.957 | N=C1OCOC2CNC12 | N=C1OCOC2CNC12 | true | CC1CCCC2CCC12 | N=C1OCOC2CNC12 | 128.131 | 30.3424 | -0.69163 | 4 | 2 |
4,820 | 7.03696 | 1.29134 | 1.10631 | 2.8399 | 68.74 | -0.1917 | 0.0328 | 0.2245 | 1,065.7767 | 0.131312 | -379.948782 | -379.940768 | -379.939824 | -379.981531 | 28.141 | COC1=CN(C)C=N1 | COc1cn(C)cn1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 112.132 | 29.76 | 0.4287 | 3 | 0 |
64,833 | 2.97006 | 1.2701 | 1.20887 | 4.103 | 79.86 | -0.2526 | -0.0392 | 0.2134 | 1,105.7256 | 0.12289 | -400.733936 | -400.725583 | -400.724639 | -400.766706 | 31.955 | CC1(OC(=N)C=C1)C#C | C#CC1(C)C=CC(=N)O1 | false | CCC1(C)CCC(C)C1 | N=C1C=CCO1 | 121.139 | 35.1897 | 0.94197 | 2 | 1 |
71,196 | 2.64176 | 1.69306 | 1.39016 | 2.1936 | 71.14 | -0.2402 | -0.03 | 0.2102 | 968.8673 | 0.134869 | -421.777939 | -421.770207 | -421.769263 | -421.810345 | 29.996 | OC12CC3C(C13)C2C=O | O=CC1C2C3CC1(O)C32 | false | CCC1C2C3CC1(C)C32 | C1C2CC3C1C23 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
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