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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,841 | 2.95915 | 0.80874 | 0.73455 | 4.3559 | 76.68 | -0.2387 | -0.0147 | 0.224 | 1,620.1257 | 0.17847 | -461.362699 | -461.351655 | -461.350711 | -461.399866 | 38.391 | COC(C)C(O)CC=O | COC(C)C(O)CC=O | true | CCCC(C)C(C)CC | 132.159 | 33.1588 | -0.0288 | 3 | 1 | |
132,644 | 3.17887 | 1.34847 | 0.94735 | 2.0717 | 65.36 | -0.2173 | -0.0207 | 0.1966 | 1,091.2691 | 0.08945 | -502.064725 | -502.057583 | -502.056639 | -502.096222 | 27.798 | NC1=NC(F)=CC=C1F | Nc1nc(F)ccc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 130.097 | 28.5654 | 0.942 | 2 | 1 |
117,358 | 2.72859 | 0.82465 | 0.668 | 2.4106 | 83.31 | -0.2409 | -0.0147 | 0.2261 | 1,741.5102 | 0.192607 | -404.344772 | -404.334333 | -404.333389 | -404.382282 | 36.765 | CCCC(=O)CC1CN1 | CCCC(=O)CC1CN1 | true | CCCC(C)CC1CC1 | C1CN1 | 127.187 | 36.3227 | 0.7175 | 2 | 1 |
89,558 | 4.95739 | 0.80512 | 0.8048 | 0.1001 | 94.11 | -0.2617 | 0.0879 | 0.3496 | 1,610.935 | 0.228767 | -352.349247 | -352.339665 | -352.338721 | -352.383547 | 37.559 | CC1CC2(C1)CC(C)C2 | CC1CC2(C1)CC(C)C2 | true | CC1CC2(C1)CC(C)C2 | C1CC2(C1)CCC2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
116,611 | 2.66794 | 1.03142 | 0.80916 | 1.747 | 82.11 | -0.2527 | 0.0192 | 0.2719 | 1,454.3779 | 0.145729 | -401.90762 | -401.89813 | -401.897186 | -401.943194 | 33.724 | CCN=C1OCC1C#C | C#CC1COC1=NCC | false | CCCC1CCC1CC | N=C1CCO1 | 123.155 | 36.251 | 0.6844 | 2 | 0 |
104,205 | 2.5103 | 1.26767 | 1.19153 | 1.2456 | 81.84 | -0.2379 | 0.0692 | 0.3071 | 1,195.8842 | 0.193401 | -404.307129 | -404.297526 | -404.296582 | -404.341122 | 36.769 | CC1(CO)CCC11CN1 | CC1(CO)CCC12CN2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CN2 | 127.187 | 35.1605 | 0.1208 | 2 | 2 |
110,728 | 2.378 | 1.57717 | 1.24262 | 1.2291 | 76.68 | -0.2197 | 0.0208 | 0.2405 | 1,090.9369 | 0.158315 | -423.002048 | -422.993385 | -422.992441 | -423.035089 | 33.118 | COC1C2C=CCC12O | COC1C2C=CCC21O | false | CCC1C2CCCC12C | C1=CC2CC2C1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
64,310 | 2.23861 | 1.79899 | 1.28419 | 3.0542 | 78.03 | -0.2317 | -0.055 | 0.1768 | 1,055.028 | 0.158077 | -423.059323 | -423.050531 | -423.049586 | -423.092354 | 33.621 | CC1(C)OCC=CC1=O | CC1(C)OCC=CC1=O | true | CC1CCCCC1(C)C | O=C1C=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
9,630 | 3.34016 | 1.37336 | 1.18855 | 4.292 | 70.26 | -0.2402 | -0.013 | 0.2272 | 1,078.7963 | 0.150674 | -384.929817 | -384.920762 | -384.919818 | -384.963517 | 32.283 | COC1(C)CC1C=O | COC1(C)CC1C=O | true | CCC1CC1(C)CC | C1CC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
55,835 | 3.77149 | 0.91397 | 0.81704 | 3.0454 | 69.51 | -0.255 | -0.0256 | 0.2294 | 1,391.0793 | 0.133785 | -459.013823 | -459.0048 | -459.003856 | -459.049245 | 31.767 | CC(=O)CC1CC(=O)O1 | CC(=O)CC1CC(=O)O1 | true | CC(C)CC1CC(C)C1 | O=C1CCO1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
99,291 | 5.3511 | 0.65173 | 0.60723 | 1.8837 | 78.05 | -0.2462 | 0.0319 | 0.2781 | 1,858.0214 | 0.169511 | -440.299658 | -440.289498 | -440.288553 | -440.336982 | 35.259 | CCC(=O)NCC1CO1 | CCC(=O)NCC1CO1 | true | CCC(C)CCC1CC1 | C1CO1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
116,184 | 2.39784 | 1.38157 | 1.12115 | 1.9397 | 73.72 | -0.2517 | 0.0741 | 0.3258 | 1,189.3329 | 0.18147 | -461.366265 | -461.356697 | -461.355753 | -461.400369 | 35.892 | CC1(C)OCOC1CO | CC1(C)OCOC1CO | true | CCC1CCCC1(C)C | C1COCO1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
64,626 | 3.00668 | 1.43983 | 1.35094 | 5.1293 | 69.89 | -0.2626 | -0.0297 | 0.2329 | 984.6369 | 0.113629 | -416.787672 | -416.780274 | -416.77933 | -416.819396 | 28.901 | OC1(C=CC2NC12)C#N | N#CC1(O)C=CC2NC21 | false | CCC1(C)CCC2CC21 | C1=CC2NC2C1 | 122.127 | 30.4145 | -0.84872 | 3 | 2 |
9,713 | 3.58652 | 1.61318 | 1.55665 | 4.697 | 70.49 | -0.2524 | -0.0075 | 0.2448 | 894.8554 | 0.131971 | -342.801877 | -342.794225 | -342.793281 | -342.833925 | 28.54 | NC1(CCC=C1)C#N | N#CC1(N)C=CCC1 | false | CCC1(C)CCCC1 | C1=CCCC1 | 108.144 | 30.9054 | 0.55748 | 2 | 1 |
123,254 | 10.069 | 0.38314 | 0.37514 | 0.2053 | 88.77 | -0.2492 | 0.0871 | 0.3363 | 2,980.7486 | 0.225964 | -426.61255 | -426.600474 | -426.59953 | -426.651848 | 40.615 | CCCCOCCOC | CCCCOCCOC | true | CCCCCCCCC | 132.203 | 37.603 | 1.4495 | 2 | 0 | |
45,894 | 2.58547 | 1.84495 | 1.31048 | 3.5068 | 66.62 | -0.2562 | -0.0271 | 0.2291 | 951.4777 | 0.114388 | -453.94524 | -453.938036 | -453.937092 | -453.977253 | 27.048 | O=C1OC=NCC2NC12 | O=C1OC=NCC2NC12 | true | CC1CCCCC2CC12 | O=C1OC=NCC2NC12 | 126.115 | 30.1627 | -1.0881 | 4 | 1 |
99,534 | 2.2783 | 1.20691 | 0.83469 | 5.1785 | 73.02 | -0.2998 | 0.0035 | 0.3033 | 1,334.537 | 0.134654 | -418.029354 | -418.019448 | -418.018504 | -418.064711 | 34.565 | CC(C#N)C(CO)C#N | CC(C#N)C(C#N)CO | false | CCC(C)C(CC)CC | 124.143 | 30.9658 | 0.27816 | 3 | 1 | |
19,219 | 3.16047 | 2.05223 | 1.46206 | 5.0522 | 63.22 | -0.2667 | -0.0369 | 0.2298 | 830.3047 | 0.095857 | -361.462993 | -361.45632 | -361.455375 | -361.494103 | 24.617 | O=C1C2CC2C1C#N | N#CC1C(=O)C2CC12 | false | CCC1C(C)C2CC12 | O=C1CC2CC12 | 107.112 | 25.707 | 0.34498 | 2 | 0 |
108,770 | 2.96376 | 1.11966 | 0.88139 | 3.9396 | 81.08 | -0.2305 | -0.051 | 0.1796 | 1,344.8022 | 0.159124 | -423.056549 | -423.04771 | -423.046766 | -423.090642 | 32.467 | CCC1=CC(=O)COC1 | CCC1=CC(=O)COC1 | true | CCC1CCCC(C)C1 | O=C1C=CCOC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
68,716 | 2.44127 | 1.65404 | 1.35441 | 4.9425 | 73.51 | -0.2753 | 0.0119 | 0.2872 | 997.1355 | 0.123816 | -400.709607 | -400.701813 | -400.700869 | -400.741807 | 29.706 | CC12CC1(C#N)C1OC21 | CC12CC1(C#N)C1OC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1OC21 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
78,881 | 2.58138 | 2.14404 | 1.48191 | 1.6685 | 72.84 | -0.2275 | 0.0654 | 0.2928 | 918.1121 | 0.148482 | -401.889914 | -401.882602 | -401.881658 | -401.921167 | 29.793 | CC12C3C4C(C4N13)C2O | CC12C(O)C3C4C3N1C42 | false | CC1C2C3C2C2C3C12C | C1C2C3C2N2C1C32 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
15,146 | 7.0208 | 0.73874 | 0.72792 | 4.2572 | 69.89 | -0.2764 | 0.01 | 0.2864 | 1,545.281 | 0.152874 | -384.949203 | -384.940535 | -384.939591 | -384.983993 | 30.093 | O=COCCC1CC1 | O=COCCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 114.144 | 29.357 | 0.9595 | 2 | 0 |
76,925 | 1.97861 | 1.53351 | 1.00121 | 1.8829 | 76.65 | -0.2495 | -0.0328 | 0.2167 | 1,222.9524 | 0.156066 | -423.048333 | -423.03846 | -423.037516 | -423.083749 | 34.815 | CC1C(C=O)C(C)C1=O | CC1C(=O)C(C)C1C=O | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 126.155 | 32.889 | 0.6564 | 2 | 0 |
27,627 | 2.98824 | 1.31183 | 0.91763 | 2.5142 | 78.84 | -0.2015 | -0.0024 | 0.199 | 1,214.2696 | 0.111956 | -416.823702 | -416.81507 | -416.814125 | -416.856703 | 32.094 | CC1=C(N=C(N)O1)C#C | C#Cc1nc(N)oc1C | false | CCC1CC(C)CC1C | c1cocn1 | 122.127 | 33.5874 | 0.54652 | 3 | 1 |
42,326 | 5.56133 | 0.66037 | 0.6187 | 2.8926 | 94.44 | -0.2605 | -0.0779 | 0.1825 | 1,748.2743 | 0.110292 | -383.438481 | -383.429503 | -383.428559 | -383.473178 | 32.084 | O=C(C#CC#C)C1CC1 | C#CC#CC(=O)C1CC1 | false | CCCCC(C)C1CC1 | C1CC1 | 118.135 | 34.34 | 0.6021 | 1 | 0 |
45,713 | 3.33201 | 1.50479 | 1.0938 | 3.337 | 71.08 | -0.2189 | -0.0147 | 0.2042 | 1,047.926 | 0.126761 | -437.917566 | -437.910339 | -437.909395 | -437.949474 | 27.532 | O=C1NC=C2COCC12 | O=C1NC=C2COCC12 | true | CC1CCC2CCCC12 | O=C1NC=C2COCC12 | 125.127 | 30.5347 | -0.3535 | 2 | 1 |
129,649 | 3.38792 | 1.30343 | 0.94659 | 3.6394 | 74.41 | -0.214 | -0.0234 | 0.1907 | 1,155.1719 | 0.100717 | -432.821583 | -432.813035 | -432.812091 | -432.854534 | 31.747 | NC1=C(N)C(=NO1)C#C | C#Cc1noc(N)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 123.115 | 33.2628 | -0.1797 | 4 | 2 |
131,556 | 3.10966 | 1.6257 | 1.15384 | 4.0141 | 67.58 | -0.2091 | 0.0079 | 0.217 | 1,007.12 | 0.115356 | -453.935834 | -453.928586 | -453.927642 | -453.967772 | 27.436 | OC1COC2=C1NN=C2 | OC1COc2cn[nH]c21 | false | CC1CCC2CCCC12 | c1n[nH]c2c1OCC2 | 126.115 | 29.0425 | -0.1645 | 3 | 2 |
43,733 | 3.98889 | 1.09577 | 1.06266 | 3.1132 | 80.24 | -0.2543 | 0.0329 | 0.2872 | 1,223.5805 | 0.172628 | -403.175343 | -403.167241 | -403.166297 | -403.208722 | 31.4 | N=C1CC2(CCCC2)O1 | N=C1CC2(CCCC2)O1 | true | CC1CC2(CCCC2)C1 | N=C1CC2(CCCC2)O1 | 125.171 | 34.6277 | 1.69677 | 2 | 1 |
65,963 | 2.23873 | 1.4453 | 1.27811 | 2.7686 | 82.8 | -0.2414 | -0.0165 | 0.2249 | 1,139.1692 | 0.180752 | -387.08088 | -387.071571 | -387.070627 | -387.115139 | 35.163 | CC1(CCC11CC1)C=O | CC1(C=O)CCC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
92,078 | 2.69722 | 1.57972 | 1.15661 | 3.3247 | 67.57 | -0.2665 | -0.0313 | 0.2352 | 1,050.9344 | 0.136454 | -458.97481 | -458.967119 | -458.966175 | -459.007265 | 29.658 | OC1CC2OC2CC1=O | O=C1CC2OC2CC1O | false | CC1CC2CC2CC1C | O=C1CCC2OC2C1 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
120,790 | 4.55779 | 0.6218 | 0.59009 | 4.6879 | 84.7 | -0.2624 | 0.0377 | 0.3002 | 1,923.607 | 0.182192 | -383.268725 | -383.258607 | -383.257663 | -383.305226 | 35.882 | CCCC1NC1CC#N | CCCC1NC1CC#N | true | CCCC1CC1CCC | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
125,438 | 4.08176 | 0.99108 | 0.86266 | 4.0762 | 67.76 | -0.2996 | -0.0375 | 0.2621 | 1,298.4693 | 0.100861 | -432.894383 | -432.88613 | -432.885186 | -432.928702 | 28.232 | CC1=NC(CC#N)=NO1 | Cc1nc(CC#N)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 123.115 | 28.352 | 0.4441 | 4 | 0 |
50,276 | 2.21245 | 1.49664 | 1.04877 | 4.8494 | 71.63 | -0.2548 | -0.0497 | 0.2051 | 1,122.4778 | 0.112239 | -416.773123 | -416.765043 | -416.764099 | -416.806668 | 29.298 | O=CC1NC2CC12C#N | N#CC12CC1NC2C=O | false | CCC1CC2CC12CC | C1NC2CC12 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
131,064 | 5.28138 | 0.84993 | 0.78162 | 4.4925 | 64.09 | -0.2601 | -0.0394 | 0.2206 | 1,375.5584 | 0.10204 | -470.025218 | -470.017342 | -470.016398 | -470.05978 | 26.95 | O=CNCC1=NOC=N1 | O=CNCc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 127.103 | 27.2017 | -0.6844 | 4 | 1 |
115,868 | 2.39916 | 1.38685 | 1.03487 | 1.7618 | 81.71 | -0.2283 | 0.0757 | 0.304 | 1,238.7071 | 0.195177 | -404.340375 | -404.331215 | -404.33027 | -404.373987 | 35.35 | CC12NC1CCC2CO | CC12NC1CCC2CO | true | CCC1CCC2CC12C | C1CC2NC2C1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
127,524 | 2.57598 | 1.44022 | 0.92918 | 3.0928 | 69.11 | -0.2501 | -0.0767 | 0.1734 | 1,166.8569 | 0.101183 | -470.036863 | -470.028572 | -470.027628 | -470.071242 | 28.675 | CN1N=C(O)N=C1C=O | Cn1nc(O)nc1C=O | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 127.103 | 28.0553 | -0.6668 | 5 | 1 |
18,905 | 3.38287 | 2.73904 | 2.22685 | 1.7552 | 69.99 | -0.225 | 0.0865 | 0.3116 | 712.2435 | 0.143866 | -326.650233 | -326.64418 | -326.643235 | -326.679917 | 25.089 | CC12C3CC1C1C3N21 | CC12C3CC1C1C3N12 | false | CC12C3CC1C1C3C12 | C1C2C3C1C1C2N31 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
60,247 | 2.88813 | 0.88013 | 0.74276 | 0.1661 | 96.19 | -0.2747 | 0.0792 | 0.3538 | 1,693.4257 | 0.25128 | -353.560697 | -353.549856 | -353.548912 | -353.596817 | 41.029 | CC(C)CC1CCC1C | CC(C)CC1CCC1C | true | CC(C)CC1CCC1C | C1CCC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
121,498 | 3.39844 | 0.6709 | 0.62486 | 1.9085 | 83.52 | -0.2316 | 0.0302 | 0.2617 | 1,911.2624 | 0.190936 | -441.480748 | -441.469518 | -441.468574 | -441.518352 | 39.346 | CCOC=NCC(C)O | CCOC=NCC(C)O | true | CCCCCCC(C)C | 131.175 | 36.6658 | 0.432 | 3 | 1 | |
132,168 | 3.41105 | 1.40412 | 0.99556 | 4.7226 | 60.03 | -0.2329 | -0.0448 | 0.1881 | 1,049.5528 | 0.078019 | -513.95715 | -513.950036 | -513.949092 | -513.98881 | 26.85 | NC1=COC(F)=NC1=O | Nc1coc(F)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1ccocn1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
96,827 | 2.43648 | 1.22211 | 1.01076 | 2.452 | 85.81 | -0.2412 | 0.0362 | 0.2774 | 1,334.4678 | 0.191385 | -404.366953 | -404.356359 | -404.355414 | -404.402421 | 38.46 | CN=C1OC(C)(C)C1C | CN=C1OC(C)(C)C1C | true | CCC1CC(C)(C)C1C | N=C1CCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
20,298 | 4.60553 | 1.34765 | 1.3158 | 0.2193 | 79.06 | -0.2446 | 0.0923 | 0.3369 | 1,042.3457 | 0.178701 | -311.822176 | -311.814828 | -311.813884 | -311.854119 | 29.01 | C1CC1C1C2CCC12 | C1CC1C1C2CCC21 | false | C1CC1C1C2CCC21 | C1CC1C1C2CCC21 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
98,871 | 4.1352 | 1.07048 | 0.86412 | 1.0923 | 77.23 | -0.2244 | 0.0064 | 0.2308 | 1,323.8548 | 0.149154 | -435.287078 | -435.278176 | -435.277232 | -435.32164 | 31.212 | COC(=N)N1CCN=C1 | COC(=N)N1C=NCC1 | false | CCC(C)C1CCCC1 | C1=NCCN1 | 127.147 | 34.8007 | -0.08853 | 3 | 1 |
4,213 | 5.90361 | 2.70366 | 1.85441 | 2.9725 | 53.92 | -0.2597 | -0.0319 | 0.2278 | 613.1003 | 0.080753 | -347.466594 | -347.461636 | -347.460692 | -347.495316 | 18.863 | FC1=NC=CC=C1 | Fc1ccccn1 | false | CC1CCCCC1 | c1ccncc1 | 97.092 | 24.195 | 1.2207 | 1 | 0 |
111,240 | 3.17748 | 1.21116 | 1.11103 | 1.0515 | 85.11 | -0.2399 | 0.0842 | 0.3241 | 1,236.9826 | 0.208189 | -388.282527 | -388.274087 | -388.273143 | -388.315345 | 33.371 | COC1C2CC1CCC2 | COC1C2CCCC1C2 | false | CCC1C2CCCC1C2 | C1CC2CC(C1)C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
84,412 | 3.19545 | 1.30949 | 0.98872 | 1.0936 | 73.91 | -0.2627 | -0.0455 | 0.2172 | 1,164.4389 | 0.124921 | -434.114385 | -434.106158 | -434.105214 | -434.147573 | 29.831 | CC1N=CN(C=O)C1=N | CC1N=CN(C=O)C1=N | true | CCC1CCC(C)C1C | N=C1CN=CN1 | 125.131 | 33.5837 | -0.14753 | 3 | 1 |
60,236 | 2.91417 | 0.99195 | 0.88152 | 2.0991 | 80.39 | -0.2245 | -0.0235 | 0.201 | 1,440.6103 | 0.179551 | -424.232985 | -424.222946 | -424.222002 | -424.268977 | 36.345 | CC(C)OC1CCC1=O | CC(C)OC1CCC1=O | true | CC(C)CC1CCC1C | O=C1CCC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
28,399 | 3.29433 | 1.40623 | 0.98787 | 3.0507 | 75.16 | -0.1875 | -0.0169 | 0.1706 | 1,121.4948 | 0.115887 | -450.205918 | -450.198082 | -450.197137 | -450.237855 | 30.554 | NC1=NC=C(N)C(=O)N1 | Nc1ncc(N)c(=O)[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1ccnc[nH]1 | 126.119 | 33.6825 | -1.0657 | 4 | 3 |
16,771 | 4.06698 | 1.59262 | 1.48947 | 2.604 | 67.48 | -0.2431 | 0.085 | 0.3281 | 928.2226 | 0.154075 | -384.921596 | -384.91411 | -384.913166 | -384.953513 | 28.145 | COC1CC2OC2C1 | COC1CC2OC2C1 | true | CCC1CC2CC2C1 | C1CC2OC2C1 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
22,019 | 4.83425 | 1.04493 | 0.86421 | 3.0788 | 84.19 | -0.1814 | -0.0276 | 0.1539 | 1,287.2782 | 0.124944 | -434.026804 | -434.018397 | -434.017453 | -434.060182 | 30.713 | CN1C=CC(C=N1)=NO | Cn1ccc(=NO)cn1 | false | CCC1CCC(C)CC1 | N=c1cc[nH]nc1 | 125.131 | 30.5575 | -0.29 | 4 | 1 |
104,823 | 1.87303 | 1.51858 | 1.27918 | 3.2364 | 70.46 | -0.2701 | 0.0066 | 0.2766 | 1,137.9056 | 0.158169 | -460.187876 | -460.178319 | -460.177375 | -460.222503 | 34.329 | CCC1(CO)COC1=O | CCC1(CO)COC1=O | true | CCC1(CC)CCC1C | O=C1CCO1 | 130.143 | 30.7688 | -0.0681 | 3 | 1 |
113,114 | 3.41619 | 0.80462 | 0.71188 | 2.7877 | 72.82 | -0.2517 | -0.0284 | 0.2233 | 1,575.1272 | 0.15735 | -460.148333 | -460.138792 | -460.137848 | -460.184575 | 33.478 | OCC1CC(CC=O)O1 | O=CCC1CC(CO)O1 | false | CCCC1CC(CC)C1 | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
51,114 | 3.556 | 1.09805 | 0.97904 | 2.5977 | 76.24 | -0.2143 | -0.0218 | 0.1925 | 1,227.0378 | 0.146582 | -401.865842 | -401.857757 | -401.856812 | -401.899545 | 30.738 | O=CCC12CC1C1NC21 | O=CCC12CC1C1NC12 | false | CCCC12CC1C1CC12 | C1C2C1C1NC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
48,027 | 5.69668 | 0.48366 | 0.44703 | 3.0384 | 91.2 | -0.2587 | -0.0678 | 0.1909 | 2,236.1246 | 0.085412 | -382.206101 | -382.196485 | -382.19554 | -382.242565 | 32.146 | O=CC#CCC#CC#C | C#CC#CCC#CC=O | false | CCCCCCCCC | 116.119 | 35.066 | 0.2154 | 1 | 0 | |
80,385 | 2.14961 | 1.66007 | 1.35894 | 1.9019 | 77.87 | -0.2286 | 0.0713 | 0.2999 | 1,090.7166 | 0.180024 | -424.193336 | -424.183864 | -424.18292 | -424.226512 | 36.997 | CC12C(O)C1OC2(C)C | CC1(C)OC2C(O)C21C | false | CC1C2CC(C)(C)C12C | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
89,220 | 3.10632 | 1.58109 | 1.28152 | 2.5137 | 73.59 | -0.2324 | 0.0682 | 0.3005 | 1,028.491 | 0.160147 | -422.994173 | -422.986569 | -422.985625 | -423.025868 | 30.905 | CC12CC(O)C3OC1C23 | CC12CC(O)C3OC1C32 | false | CC1CC2(C)C3CC1C32 | C1CC2C3OC1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
100,724 | 2.01893 | 1.2142 | 1.05697 | 3.5063 | 82.69 | -0.2274 | 0.062 | 0.2894 | 1,342.2186 | 0.204402 | -421.65451 | -421.64324 | -421.642295 | -421.691311 | 40.563 | CCC(C)N(C)C(N)=O | CCC(C)N(C)C(N)=O | true | CCC(C)C(C)C(C)C | 130.191 | 37.0994 | 0.7954 | 1 | 1 | |
96,196 | 2.09721 | 1.47666 | 0.92748 | 0.9866 | 88.86 | -0.2231 | 0.0249 | 0.248 | 1,342.0889 | 0.20595 | -388.308605 | -388.299191 | -388.298247 | -388.342486 | 36.332 | CC1CC(C)=CCCO1 | CC1=CCCOC(C)C1 | false | CC1CCCCC(C)C1 | C1=CCCOCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
97,279 | 2.65199 | 1.13437 | 0.80297 | 1.4078 | 77.11 | -0.2424 | -0.0294 | 0.2129 | 1,392.5859 | 0.135412 | -451.361055 | -451.351531 | -451.350587 | -451.396149 | 33.866 | CN=CN(C=O)C(N)=N | CN=CN(C=O)C(=N)N | false | CCCC(CC)C(C)C | 128.135 | 34.2331 | -1.00363 | 3 | 2 | |
78,133 | 2.55497 | 1.57738 | 1.31128 | 4.4225 | 68.25 | -0.2557 | -0.0201 | 0.2356 | 995.0099 | 0.112179 | -453.925059 | -453.917037 | -453.916093 | -453.957915 | 29.376 | OC1C2C1C(=N)N2C=O | N=C1C2C(O)C2N1C=O | false | CCC1C(C)C2C(C)C12 | N=C1NC2CC12 | 126.115 | 28.9145 | -1.20503 | 3 | 2 |
27,143 | 3.41942 | 1.18315 | 0.91822 | 3.4728 | 58.52 | -0.2354 | -0.0209 | 0.2144 | 1,159.7584 | 0.076848 | -509.795406 | -509.78774 | -509.786796 | -509.828709 | 26.728 | OC1=C(OC=O)OC=N1 | O=COc1ocnc1O | false | CCCC1CCCC1C | c1cocn1 | 129.071 | 24.8598 | -0.0846 | 5 | 1 |
106,003 | 3.20046 | 1.57902 | 1.37774 | 0.2895 | 84.75 | -0.2317 | 0.0872 | 0.3188 | 1,037.111 | 0.183893 | -349.88885 | -349.881372 | -349.880428 | -349.920645 | 30.882 | CCC12C3C4C3C1CC24 | CCC12C3CC1C1C3C12 | false | CCC12C3CC1C1C3C12 | C1C2C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
60,871 | 2.64248 | 1.22385 | 1.0005 | 2.1655 | 75.22 | -0.2527 | -0.0324 | 0.2203 | 1,211.668 | 0.131584 | -421.773707 | -421.764073 | -421.763129 | -421.808793 | 34.472 | CC(C=O)C1(CO1)C#C | C#CC1(C(C)C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
91,432 | 2.37419 | 1.51203 | 1.09411 | 2.7683 | 82.16 | -0.2408 | -0.0238 | 0.2171 | 1,169.6173 | 0.182265 | -387.071354 | -387.062608 | -387.061664 | -387.105792 | 33.093 | CC1CC2CC(C=O)C12 | CC1CC2CC(C=O)C12 | true | CCC1CC2CC(C)C12 | C1CC2CCC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
51,733 | 3.39531 | 0.9621 | 0.82142 | 2.5358 | 73.3 | -0.2467 | -0.0272 | 0.2194 | 1,383.7721 | 0.146173 | -439.037844 | -439.028983 | -439.028039 | -439.072811 | 31.493 | O=CCC1OCC11CN1 | O=CCC1OCC12CN2 | false | CCCC1CCC12CC2 | C1NC12COC2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
126,729 | 5.30562 | 0.88777 | 0.81428 | 3.0402 | 76.39 | -0.2181 | 0.0038 | 0.2219 | 1,452.1841 | 0.14779 | -435.261336 | -435.252274 | -435.251329 | -435.296197 | 31.894 | CCN1C=C(OC)N=N1 | CCn1cc(OC)nn1 | false | CCC1CCC(CC)C1 | c1c[nH]nn1 | 127.147 | 32.248 | 0.3066 | 4 | 0 |
45,111 | 2.83321 | 1.86103 | 1.30853 | 3.6228 | 68.44 | -0.2432 | -0.0015 | 0.2417 | 947.5911 | 0.125789 | -437.865836 | -437.85897 | -437.858026 | -437.897236 | 27.239 | O=C1OC2CC2N2CC12 | O=C1OC2CC2N2CC12 | true | CC1CC2CC2C2CC12 | O=C1OC2CC2N2CC12 | 125.127 | 28.779 | -0.6317 | 3 | 0 |
42,675 | 2.81053 | 1.65328 | 1.20172 | 1.1491 | 69.07 | -0.2394 | -0.0136 | 0.2257 | 978.3106 | 0.08705 | -419.304006 | -419.296996 | -419.296052 | -419.335531 | 27.309 | O=C1C2C3OC2(C#C)C13 | C#CC12OC3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3OC2C13 | 120.107 | 28.424 | -0.4141 | 2 | 0 |
32,484 | 5.04009 | 0.91548 | 0.78159 | 5.7421 | 81.92 | -0.1996 | -0.0515 | 0.1481 | 1,408.574 | 0.125128 | -434.108739 | -434.100229 | -434.099285 | -434.142174 | 30.731 | CNC1=CNC(C=O)=N1 | CNc1c[nH]c(C=O)n1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 125.131 | 33.5219 | 0.2639 | 3 | 2 |
90,165 | 3.38605 | 1.50494 | 1.36141 | 1.4235 | 66.81 | -0.2162 | 0.0683 | 0.2845 | 975.7885 | 0.135701 | -458.892031 | -458.884447 | -458.883503 | -458.923905 | 29.664 | OC1CC23CC12OCO3 | OC1CC23CC12OCO3 | true | CC1CC23CCCC12C3 | C1OC23CCC2(C3)O1 | 128.127 | 27.7398 | -0.3634 | 3 | 1 |
40,308 | 6.60089 | 0.59212 | 0.5715 | 1.2604 | 80.16 | -0.2534 | 0.0141 | 0.2675 | 1,890.4397 | 0.135105 | -421.741377 | -421.732559 | -421.731615 | -421.777595 | 30.389 | C1OC1C#CC1COC1 | C(#CC1CO1)C1COC1 | false | C1CC(CCC2CC2)C1 | C(#CC1CO1)C1COC1 | 124.139 | 31.825 | 0.035 | 2 | 0 |
64,193 | 2.44178 | 1.32923 | 1.27876 | 0.0557 | 92.03 | -0.261 | 0.0778 | 0.3389 | 1,215.7353 | 0.228879 | -352.345992 | -352.336536 | -352.335592 | -352.379441 | 37.825 | CC1(C)CCC11CCC1 | CC1(C)CCC12CCC2 | false | CC1(C)CCC12CCC2 | C1CC2(C1)CCC2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
97,954 | 5.53171 | 0.50724 | 0.48324 | 2.9772 | 76.27 | -0.2579 | 0.013 | 0.2709 | 2,215.9889 | 0.132043 | -458.956043 | -458.945224 | -458.944279 | -458.99517 | 35.188 | CC(=O)OCC#CCO | CC(=O)OCC#CCO | true | CCCCCCC(C)C | 128.127 | 31.4948 | -0.4548 | 3 | 1 | |
72,091 | 2.78374 | 1.68696 | 1.52666 | 1.41 | 80.39 | -0.2167 | 0.0824 | 0.2991 | 1,001.0401 | 0.185753 | -387.105948 | -387.098484 | -387.09754 | -387.137436 | 30.689 | CC12CC3CCC1C2O3 | CC12CC3CCC1C2O3 | true | CC12CC3CCC1C2C3 | C1CC2C3CC1OC23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
60,212 | 3.70969 | 0.95811 | 0.84562 | 2.0836 | 83.41 | -0.2246 | 0.0776 | 0.3022 | 1,454.8844 | 0.193013 | -404.296951 | -404.287505 | -404.286561 | -404.331858 | 35.605 | CC(C)OC1CC2NC12 | CC(C)OC1CC2NC21 | false | CC(C)CC1CC2CC12 | C1CC2NC12 | 127.187 | 35.3377 | 0.5241 | 2 | 1 |
61,352 | 3.20194 | 0.93659 | 0.81004 | 4.2615 | 70.87 | -0.2915 | -0.0728 | 0.2187 | 1,378.2948 | 0.097588 | -436.679707 | -436.670359 | -436.669415 | -436.714862 | 32.287 | CC(OC(=O)C#N)C#C | C#CC(C)OC(=O)C#N | false | CCC(C)CC(C)CC | 123.111 | 30 | 0.07488 | 3 | 0 | |
51,704 | 3.47802 | 0.87155 | 0.72895 | 3.7106 | 76.43 | -0.244 | -0.0283 | 0.2157 | 1,506.0686 | 0.157969 | -423.073448 | -423.064492 | -423.063547 | -423.108479 | 32.381 | O=CCC1CCC(=O)C1 | O=CCC1CCC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCCC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
48,406 | 2.47037 | 1.57888 | 1.17784 | 2.1383 | 69.11 | -0.2512 | -0.0458 | 0.2054 | 1,047.7981 | 0.122516 | -437.843563 | -437.835286 | -437.834342 | -437.877188 | 29.716 | O=CC1(CN2CC12)C=O | O=CC1(C=O)CN2CC21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 125.127 | 29.922 | -0.9316 | 3 | 0 |
27,309 | 3.22034 | 1.35269 | 0.95813 | 3.5459 | 76.78 | -0.2128 | -0.0124 | 0.2005 | 1,172.8996 | 0.124994 | -437.925829 | -437.917748 | -437.916803 | -437.958245 | 30.855 | CC1=COC(O)=CC1=N | Cc1coc(O)cc1=N | false | CC1CCC(C)C(C)C1 | N=c1ccocc1 | 125.127 | 30.9645 | 0.77309 | 3 | 2 |
130,828 | 4.64587 | 1.08323 | 0.87842 | 4.3961 | 58.35 | -0.2666 | -0.1204 | 0.1462 | 1,171.7732 | 0.064768 | -488.677143 | -488.669727 | -488.668783 | -488.710509 | 24.773 | O=CC(=O)C1=NOC=N1 | O=CC(=O)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 126.071 | 24.6925 | -0.5488 | 5 | 0 |
132,732 | 2.3736 | 1.77197 | 1.02205 | 2.0875 | 76.09 | -0.214 | -0.0068 | 0.2071 | 1,097.9913 | 0.124982 | -442.100083 | -442.092115 | -442.091171 | -442.132244 | 30.768 | CC1=C(N)C(F)=CC=N1 | Cc1nccc(F)c1N | false | CC1CCCC(C)C1C | c1ccncc1 | 126.134 | 33.3444 | 1.11132 | 2 | 1 |
126,967 | 6.46454 | 0.79148 | 0.71607 | 1.7282 | 76.47 | -0.2222 | -0.0001 | 0.2221 | 1,599.522 | 0.147407 | -435.286421 | -435.277056 | -435.276112 | -435.321725 | 32.73 | CCNC1=NOC(C)=N1 | CCNc1noc(C)n1 | false | CCCC1CCC(C)C1 | c1ncon1 | 127.147 | 33.1987 | 0.80982 | 4 | 1 |
82,943 | 2.14437 | 1.84086 | 1.46829 | 1.9983 | 73.98 | -0.2283 | 0.0774 | 0.3056 | 1,005.2005 | 0.159064 | -422.977786 | -422.969742 | -422.968797 | -423.009765 | 32.323 | CC1C2OC3CC3C12O | CC1C2OC3CC3C12O | true | CC1C2CC3CC3C12C | C1C2OC3CC3C12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
8,218 | 4.40567 | 1.23571 | 1.0882 | 3.3724 | 68.78 | -0.2379 | -0.0094 | 0.2284 | 1,121.7722 | 0.152359 | -384.943483 | -384.934869 | -384.933924 | -384.977853 | 30.08 | CC(=O)CC1CCO1 | CC(=O)CC1CCO1 | true | CC(C)CC1CCC1 | C1COC1 | 114.144 | 29.655 | 0.7544 | 2 | 0 |
83,297 | 2.31066 | 1.89083 | 1.46217 | 2.1022 | 77.16 | -0.2136 | -0.012 | 0.2016 | 995.1993 | 0.173771 | -403.169811 | -403.162149 | -403.161205 | -403.201785 | 30.606 | CC1N2CCC(C2)C1=O | CC1C(=O)C2CCN1C2 | false | CC1C2CCC(C2)C1C | O=C1CN2CCC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
61,369 | 3.28192 | 0.92205 | 0.80365 | 4.2007 | 65.19 | -0.2941 | -0.0981 | 0.196 | 1,355.4991 | 0.097549 | -473.84073 | -473.831397 | -473.830453 | -473.876868 | 31.312 | OC(CC(=O)C#N)C=O | N#CC(=O)CC(O)C=O | false | CCC(C)CC(C)CC | 127.099 | 27.3078 | -0.97102 | 4 | 1 | |
121,654 | 3.84188 | 0.7449 | 0.66043 | 2.5676 | 74.11 | -0.2505 | -0.0266 | 0.2239 | 1,722.4665 | 0.155705 | -460.13898 | -460.128965 | -460.128021 | -460.175322 | 34.381 | CCOCC(=O)C1CO1 | CCOCC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
113,152 | 3.12843 | 0.82473 | 0.79531 | 1.9707 | 83.3 | -0.2194 | 0.0366 | 0.2559 | 1,572.8246 | 0.15514 | -422.967507 | -422.956757 | -422.955813 | -423.004987 | 37.297 | COC1CC1(O)C#CC | CC#CC1(O)CC1OC | false | CCCC1(C)CC1CC | C1CC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
63,406 | 3.05553 | 1.14791 | 1.02647 | 5.698 | 75.59 | -0.2523 | -0.0355 | 0.2168 | 1,233.1368 | 0.14565 | -439.136854 | -439.127419 | -439.126475 | -439.171255 | 33.57 | CC1(C)CN(C=O)C1=O | CC1(C)CN(C=O)C1=O | true | CCC1CC(C)(C)C1C | O=C1CCN1 | 127.143 | 31.558 | 0.0112 | 2 | 0 |
101,546 | 3.22535 | 0.83984 | 0.73372 | 4.6363 | 76.08 | -0.231 | -0.0635 | 0.1675 | 1,551.7623 | 0.157338 | -456.352976 | -456.342642 | -456.341698 | -456.388847 | 36.52 | CC(CO)NC(=N)C=O | CC(CO)NC(=N)C=O | true | CCC(C)CC(C)CC | 130.147 | 33.4742 | -0.86703 | 3 | 3 | |
129,713 | 2.41728 | 1.87859 | 1.06077 | 4.4991 | 67.91 | -0.2286 | -0.0225 | 0.2061 | 1,034.7395 | 0.102484 | -470.028581 | -470.020923 | -470.019979 | -470.060414 | 29.43 | NC1=C(O)C(O)=CN=N1 | Nc1nncc(O)c1O | false | CC1CCCC(C)C1C | c1ccnnc1 | 127.103 | 29.774 | -0.53 | 5 | 3 |
133,016 | 4.96177 | 1.01182 | 0.84489 | 1.8989 | 77.24 | -0.1986 | -0.0665 | 0.1321 | 1,275.6984 | 0.112902 | -458.111497 | -458.103593 | -458.102648 | -458.144293 | 29.113 | CN=C1NC=C(F)N=C1 | CN=c1cnc(F)c[nH]1 | false | CCC1CCC(C)CC1 | N=c1cncc[nH]1 | 127.122 | 30.0327 | 0.0793 | 2 | 1 |
120,420 | 3.04948 | 0.89069 | 0.76821 | 2.1879 | 68.42 | -0.2494 | 0.0001 | 0.2495 | 1,477.847 | 0.14709 | -476.232767 | -476.223161 | -476.222216 | -476.268102 | 33.891 | NC1C(CCO)OC1=O | NC1C(=O)OC1CCO | false | CCCC1CC(C)C1C | O=C1CCO1 | 131.131 | 29.5582 | -1.3785 | 4 | 2 |
106,428 | 2.88134 | 1.32201 | 1.14857 | 2.8978 | 79.88 | -0.2271 | 0.0658 | 0.2929 | 1,153.5408 | 0.170737 | -403.040548 | -403.032069 | -403.031125 | -403.073652 | 32.949 | OCC12CN(C1)C21CC1 | OCC12CN(C1)C21CC1 | true | CCC12CC(C1)C21CC1 | C1C2CN1C21CC1 | 125.171 | 33.0568 | -0.1731 | 2 | 1 |
120,262 | 2.99908 | 0.97917 | 0.85833 | 1.7548 | 85.3 | -0.2471 | 0.0837 | 0.3308 | 1,475.5674 | 0.204547 | -388.260553 | -388.250805 | -388.249861 | -388.295526 | 36.42 | CCCC1C2OC2C1C | CCCC1C(C)C2OC12 | false | CCCC1C(C)C2CC12 | C1CC2OC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
75,835 | 2.54493 | 1.61166 | 1.20195 | 3.2697 | 71.46 | -0.2417 | 0.0231 | 0.2647 | 1,058.2348 | 0.147706 | -439.115036 | -439.106628 | -439.105684 | -439.147632 | 32.745 | CC1C(=O)NC2CC12O | CC1C(=O)NC2CC21O | false | CC1CC2CC2(C)C1C | O=C1CC2CC2N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
49,444 | 5.16319 | 1.06098 | 0.99266 | 3.3264 | 80.62 | -0.2414 | -0.0212 | 0.2202 | 1,215.9166 | 0.161165 | -385.86425 | -385.85701 | -385.856066 | -385.89618 | 28.647 | O=CC1C2C3CCC2C13 | O=CC1C2C3CCC2C13 | true | CCC1C2C3CCC2C13 | C1CC2C3CC2C13 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
52,284 | 4.08405 | 0.73832 | 0.65431 | 2.6688 | 76.03 | -0.2473 | -0.0322 | 0.2151 | 1,655.2542 | 0.146322 | -439.114775 | -439.105377 | -439.104433 | -439.151253 | 31.973 | O=CCCN1CCC1=O | O=CCCN1CCC1=O | true | CCCCC1CCC1C | O=C1CCN1 | 127.143 | 31.878 | -0.1923 | 2 | 0 |
115,916 | 3.19371 | 1.15676 | 0.94721 | 1.2685 | 85.77 | -0.2367 | 0.0849 | 0.3216 | 1,342.3882 | 0.206969 | -388.292553 | -388.283678 | -388.282734 | -388.326058 | 34.716 | CCC1CCC2CC2O1 | CCC1CCC2CC2O1 | true | CCC1CCC2CC2C1 | C1COC2CC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
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