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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
28,069 | 5.67162 | 0.93421 | 0.80281 | 4.5733 | 71.57 | -0.1853 | 0.0091 | 0.1944 | 1,336.5728 | 0.113519 | -453.992739 | -453.984474 | -453.983529 | -454.025794 | 30.542 | NC1=CC(NC=O)=CO1 | Nc1cc(NC=O)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.115 | 32.8071 | 0.4301 | 3 | 2 |
131,291 | 2.71154 | 1.48279 | 0.95859 | 5.6794 | 59.89 | -0.2495 | -0.0458 | 0.2037 | 1,096.6715 | 0.078378 | -505.985569 | -505.978154 | -505.97721 | -506.017665 | 27.015 | OC1=NN(C=O)C(O)=N1 | O=Cn1nc(O)nc1O | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 129.075 | 25.5001 | -1.2724 | 6 | 2 |
51,944 | 5.18658 | 0.76198 | 0.71837 | 5.2009 | 76.63 | -0.2482 | -0.0272 | 0.221 | 1,583.3405 | 0.146115 | -439.082218 | -439.072908 | -439.071964 | -439.117697 | 32.761 | N=COCC(=O)C1CC1 | N=COCC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
83,488 | 2.80209 | 1.49255 | 1.43331 | 3.6619 | 74.46 | -0.2272 | -0.0186 | 0.2085 | 1,019.7836 | 0.160808 | -423.055828 | -423.048189 | -423.047245 | -423.087724 | 30.236 | CC1C2COC1C(=O)C2 | CC1C2COC1C(=O)C2 | true | CC1CC2CCC1C2C | O=C1CC2COC1C2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
78,131 | 2.42661 | 1.50987 | 1.25195 | 5.4109 | 76.34 | -0.2418 | -0.0188 | 0.223 | 1,074.4492 | 0.135626 | -417.999698 | -417.991265 | -417.990321 | -418.033066 | 30.924 | CC1C2C1C(=O)N2C=N | CC1C2C(=O)N(C=N)C12 | false | CCC1C(C)C2C(C)C12 | O=C1NC2CC12 | 124.143 | 32.0717 | 0.07017 | 2 | 1 |
129,312 | 3.39891 | 1.53627 | 1.20301 | 1.2299 | 71.29 | -0.2791 | -0.1147 | 0.1643 | 962.9972 | 0.075968 | -464.910091 | -464.902583 | -464.901639 | -464.942364 | 27.301 | N=C1ON=NC(=N)N=C1 | N=c1ncc(=N)onn1 | false | CC1CCCC(C)CC1 | N=c1ncc(=N)onn1 | 125.091 | 23.8024 | -1.57646 | 6 | 2 |
27,042 | 2.49732 | 1.46953 | 0.92565 | 4.9347 | 67.49 | -0.2147 | -0.0469 | 0.1678 | 1,144.92 | 0.0894 | -489.95475 | -489.946764 | -489.94582 | -489.987387 | 29.219 | NC1=C(NC(=O)O1)C=O | Nc1oc(=O)[nH]c1C=O | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 128.087 | 29.1286 | -0.6374 | 4 | 2 |
83,998 | 2.2159 | 1.65551 | 1.3923 | 2.3805 | 77.65 | -0.2262 | 0.0777 | 0.3038 | 1,068.2078 | 0.184156 | -424.218428 | -424.210108 | -424.209164 | -424.250691 | 33.384 | CC12CCOCC1C2O | CC12CCOCC1C2O | true | CC1C2CCCCC12C | C1CC2CC2CO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
43,683 | 2.33593 | 1.50544 | 1.21482 | 5.2756 | 74.93 | -0.2538 | -0.0654 | 0.1884 | 1,065.4778 | 0.12568 | -400.800265 | -400.792482 | -400.791538 | -400.832943 | 29.093 | O=C1CC(CC=C1)C#N | N#CC1CC=CC(=O)C1 | false | CCC1CCCC(C)C1 | O=C1C=CCCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
53,371 | 4.03487 | 0.75 | 0.67406 | 0.3592 | 95.65 | -0.2273 | 0.0293 | 0.2566 | 1,758.8141 | 0.181532 | -349.956743 | -349.946653 | -349.945709 | -349.993665 | 35.938 | CC#CC1CCC(C)=C1 | CC#CC1C=C(C)CC1 | false | CCCC1CCC(C)C1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
55,176 | 3.3675 | 1.27902 | 1.06179 | 2.7708 | 73.27 | -0.2405 | 0.0242 | 0.2647 | 1,152.9634 | 0.147191 | -439.075019 | -439.066465 | -439.065521 | -439.109405 | 30.615 | CC(=O)N1CC2OCC12 | CC(=O)N1CC2OCC21 | false | CC(C)C1CC2CCC21 | C1OC2CNC12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
132,100 | 3.0104 | 1.42741 | 0.97414 | 2.9286 | 75.31 | -0.2119 | -0.0445 | 0.1674 | 1,139.5159 | 0.112046 | -461.95216 | -461.944275 | -461.94333 | -461.984773 | 29.396 | CC1=C(F)OC(=N)C=C1 | Cc1ccc(=N)oc1F | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 127.118 | 29.2577 | 1.20659 | 2 | 1 |
38,799 | 3.1469 | 2.168 | 1.80624 | 0.714 | 68.74 | -0.2401 | 0.0648 | 0.3049 | 803.0009 | 0.139661 | -421.765901 | -421.760401 | -421.759457 | -421.795451 | 24.314 | C1C2OC3C2C2OC1C32 | C1C2OC3C2C2OC1C32 | true | C1C2CC3C2C2CC1C32 | C1C2OC3C2C2OC1C32 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
82,725 | 2.67703 | 1.92921 | 1.39627 | 3.3093 | 70.97 | -0.2377 | -0.0135 | 0.2242 | 942.5011 | 0.136498 | -421.814211 | -421.807058 | -421.806114 | -421.845665 | 28.444 | CC1C2OC3C2C3C1=O | CC1C(=O)C2C3OC1C32 | false | CC1C(C)C2C3CC1C32 | O=C1CC2OC3C1C23 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
103,567 | 2.2898 | 1.25516 | 1.14537 | 1.7835 | 80.19 | -0.2439 | 0.0239 | 0.2678 | 1,242.6525 | 0.181618 | -420.414899 | -420.404792 | -420.403847 | -420.449761 | 37.41 | CCC1(C)OC(=N)C1N | CCC1(C)OC(=N)C1N | true | CCC1(C)CC(C)C1C | N=C1CCO1 | 128.175 | 35.4831 | 0.48987 | 3 | 2 |
124,797 | 2.4445 | 1.40993 | 1.00169 | 3.87 | 77.56 | -0.2357 | 0.0189 | 0.2547 | 1,220.2669 | 0.159359 | -419.237258 | -419.227761 | -419.226817 | -419.27205 | 34.549 | CC(O)C1=NNC=C1C | Cc1c[nH]nc1C(C)O | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 126.159 | 33.9585 | 0.77142 | 2 | 2 |
9,982 | 2.70931 | 1.5064 | 1.00742 | 1.6385 | 64.71 | -0.2622 | -0.056 | 0.2061 | 1,087.3441 | 0.102725 | -382.519529 | -382.510762 | -382.509818 | -382.553892 | 29.664 | O=CC(CC#C)C=O | C#CCC(C=O)C=O | false | CCCC(CC)CC | 110.112 | 29.068 | 0.0237 | 2 | 0 | |
44,632 | 2.94973 | 1.63686 | 1.45976 | 1.4046 | 74.46 | -0.2185 | -0.0282 | 0.1903 | 959.7057 | 0.14879 | -401.895916 | -401.888826 | -401.887881 | -401.927761 | 28.355 | O=C1CC2C1C1CCN21 | O=C1CC2C1C1CCN12 | false | CC1CC2C3CCC3C12 | O=C1CC2C1C1CCN12 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
46,037 | 2.8509 | 1.35539 | 1.14174 | 2.7348 | 75.85 | -0.2506 | 0.0217 | 0.2722 | 1,134.6983 | 0.161625 | -419.202744 | -419.19464 | -419.193696 | -419.236173 | 30.592 | N=C1CCC(O1)C1CN1 | N=C1CCC(C2CN2)O1 | false | CC1CCC(C2CC2)C1 | N=C1CCC(C2CN2)O1 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
24,657 | 4.47192 | 1.16556 | 0.9899 | 1.952 | 78.92 | -0.2402 | -0.044 | 0.1962 | 1,171.6424 | 0.127721 | -396.947123 | -396.940047 | -396.939102 | -396.979233 | 26.756 | C1NC1C1=CN=CC=N1 | c1cnc(C2CN2)cn1 | false | C1CCC(C2CC2)CC1 | c1cnc(C2CN2)cn1 | 121.143 | 32.7757 | 0.1209 | 3 | 1 |
85,456 | 2.7053 | 1.40267 | 1.04243 | 2.3988 | 75.41 | -0.235 | -0.0164 | 0.2186 | 1,159.419 | 0.158672 | -423.043397 | -423.034914 | -423.03397 | -423.076523 | 32.936 | OC1CC(=O)CC11CC1 | O=C1CC(O)C2(CC2)C1 | false | CC1CC(C)C2(CC2)C1 | O=C1CCC2(CC2)C1 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
122,287 | 4.56805 | 0.78162 | 0.75694 | 1.4639 | 80.43 | -0.2337 | 0.0743 | 0.3081 | 1,604.9959 | 0.18082 | -424.149875 | -424.140581 | -424.139637 | -424.185398 | 33.898 | CCOCC12CC(C1)O2 | CCOCC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
38,283 | 3.72153 | 1.42761 | 1.24059 | 1.8538 | 80.1 | -0.2117 | 0.0158 | 0.2275 | 1,061.4651 | 0.16239 | -385.847534 | -385.840598 | -385.839654 | -385.878996 | 28.006 | C1C2OC1C1=C2CCC1 | C1CC2=C(C1)C1CC2O1 | false | C1CC2C3CC(C3)C2C1 | C1CC2=C(C1)C1CC2O1 | 122.167 | 34.155 | 1.638 | 1 | 0 |
89,632 | 4.09052 | 1.05259 | 0.97108 | 2.238 | 83.01 | -0.2277 | 0.0678 | 0.2955 | 1,302.8949 | 0.18345 | -383.197622 | -383.189003 | -383.188059 | -383.231192 | 33.284 | CC1CC2(CN12)C1CN1 | CC1CC2(C3CN3)CN12 | false | CC1CC2(C3CC3)CC12 | C1NC1C12CCN1C2 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
90,004 | 2.81786 | 1.39318 | 1.11468 | 2.4874 | 79.68 | -0.2363 | -0.0246 | 0.2117 | 1,160.9317 | 0.170604 | -403.137676 | -403.129005 | -403.128061 | -403.170965 | 33.252 | CC1CC2(C1)NCC2=O | CC1CC2(C1)NCC2=O | true | CC1CC2(CCC2C)C1 | O=C1CNC12CCC2 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
20,130 | 4.59992 | 1.3168 | 1.15053 | 0.8051 | 60.69 | -0.2627 | 0.0739 | 0.3366 | 1,034.129 | 0.129447 | -420.81942 | -420.811669 | -420.810725 | -420.852086 | 28.125 | OC(C1CO1)C1CO1 | OC(C1CO1)C1CO1 | true | CC(C1CC1)C1CC1 | C1OC1CC1CO1 | 116.116 | 25.4868 | -0.8551 | 3 | 1 |
116,942 | 4.07444 | 0.5547 | 0.50461 | 3.0817 | 89.18 | -0.2349 | -0.0124 | 0.2226 | 2,204.6675 | 0.178759 | -387.096115 | -387.084791 | -387.083847 | -387.135414 | 38.549 | CCCC#CCC(C)=O | CCCC#CCC(C)=O | true | CCCCCCC(C)C | 124.183 | 37.982 | 1.769 | 1 | 0 | |
90,370 | 2.37403 | 1.5683 | 1.31503 | 5.0788 | 71.7 | -0.2366 | 0.0048 | 0.2414 | 1,061.6969 | 0.146851 | -439.089779 | -439.081295 | -439.080351 | -439.122639 | 32.154 | CC1NC2C(=O)OC12C | CC1NC2C(=O)OC12C | true | CC1CC2(C)C(C)CC12 | O=C1OC2CNC12 | 127.143 | 30.8827 | -0.3378 | 3 | 1 |
27,616 | 3.52152 | 1.3056 | 0.95247 | 1.2313 | 77.46 | -0.2556 | -0.0538 | 0.2018 | 1,133.9259 | 0.090521 | -415.639896 | -415.632746 | -415.631802 | -415.671558 | 27.291 | OC1=NC(=NC=C1)C#C | C#Cc1nccc(O)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 120.111 | 31.6318 | 0.1635 | 3 | 1 |
118,078 | 3.57805 | 0.71861 | 0.62491 | 2.157 | 79.3 | -0.2547 | 0.0621 | 0.3167 | 1,817.2418 | 0.203088 | -462.546313 | -462.535033 | -462.534089 | -462.583142 | 40.302 | COCC(C)C(O)CO | COCC(C)C(O)CO | true | CCCC(C)C(C)CC | 134.175 | 34.1326 | -0.3779 | 3 | 2 | |
123,434 | 5.15614 | 0.98982 | 0.86207 | 3.141 | 73.11 | -0.2572 | 0.011 | 0.2681 | 1,302.9744 | 0.139801 | -414.186744 | -414.179143 | -414.178199 | -414.219693 | 28.066 | C(C1CN1)C1=NC=NN1 | c1n[nH]c(CC2CN2)n1 | false | C1CCC(CC2CC2)C1 | c1n[nH]c(CC2CN2)n1 | 124.147 | 31.8774 | -0.681 | 3 | 2 |
104,066 | 2.97313 | 1.26914 | 1.18227 | 2.2187 | 70.67 | -0.2419 | 0.0565 | 0.2984 | 1,120.2854 | 0.15856 | -460.114383 | -460.105804 | -460.104859 | -460.147664 | 32.908 | OCC1(O)CC2OCC12 | OCC1(O)CC2OCC21 | false | CCC1(C)CC2CCC21 | C1CC2OCC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
102,780 | 1.74367 | 1.5108 | 0.90326 | 2.3686 | 73.28 | -0.2402 | 0.0066 | 0.2467 | 1,314.726 | 0.158744 | -456.414623 | -456.404589 | -456.403645 | -456.450085 | 35.924 | CCC(NC=O)C(N)=O | CCC(NC=O)C(N)=O | true | CCCC(CC)C(C)C | 130.147 | 32.4731 | -1.0037 | 2 | 2 | |
114,908 | 2.95173 | 1.31185 | 1.20587 | 2.9373 | 70.35 | -0.2508 | 0.0659 | 0.3166 | 1,106.9763 | 0.161131 | -460.141855 | -460.133994 | -460.13305 | -460.174501 | 30.189 | OCC1OC2COCC12 | OCC1OC2COCC12 | true | CCC1CC2CCCC12 | C1OCC2OCC12 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
54,777 | 4.28377 | 1.1249 | 0.99173 | 2.3845 | 63.84 | -0.2579 | -0.0314 | 0.2264 | 1,130.0504 | 0.099893 | -473.787295 | -473.779472 | -473.778528 | -473.820633 | 28.775 | NC(=O)C1C2OC1C2=O | NC(=O)C1C2OC1C2=O | true | CC(C)C1C2CC1C2C | O=C1C2CC1O2 | 127.099 | 26.3524 | -1.562 | 3 | 1 |
75,995 | 2.13646 | 1.61714 | 1.04874 | 2.6664 | 71.28 | -0.244 | 0.0019 | 0.246 | 1,131.5089 | 0.124231 | -434.088851 | -434.079523 | -434.078579 | -434.123435 | 32.303 | CN1C(C#N)C(N)C1=O | CN1C(=O)C(N)C1C#N | false | CCC1C(C)C(C)C1C | O=C1CCN1 | 125.131 | 30.1464 | -1.32212 | 3 | 1 |
59,111 | 2.22237 | 1.36008 | 1.06567 | 2.4618 | 81.69 | -0.2466 | 0.0594 | 0.306 | 1,267.1527 | 0.204409 | -425.418045 | -425.407935 | -425.406991 | -425.45269 | 38.687 | CC(C)C1C(O)CC1O | CC(C)C1C(O)CC1O | true | CC(C)C1C(C)CC1C | C1CCC1 | 130.187 | 34.9586 | 0.3841 | 2 | 2 |
45,594 | 2.95018 | 1.56402 | 1.29796 | 3.0367 | 71.38 | -0.2218 | -0.0241 | 0.1976 | 1,011.8003 | 0.149087 | -439.068595 | -439.061053 | -439.060109 | -439.100784 | 29.026 | O=C1CN2CCOCC12 | O=C1CN2CCOCC12 | true | CC1CC2CCCCC12 | O=C1CN2CCOCC12 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
133,343 | 3.25602 | 1.40554 | 0.98221 | 5.9788 | 62.25 | -0.2477 | -0.0561 | 0.1915 | 1,067.5341 | 0.076571 | -513.902438 | -513.894996 | -513.894052 | -513.934382 | 27.869 | NC1=CC(=O)C(F)=NO1 | Nc1cc(=O)c(F)no1 | false | CC1CCC(C)C(C)C1 | O=c1cconc1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
42,625 | 2.82179 | 1.93469 | 1.39465 | 5.9937 | 65.35 | -0.229 | -0.0773 | 0.1517 | 890.7241 | 0.102296 | -436.656637 | -436.650112 | -436.649168 | -436.687627 | 25.699 | O=C1C2C3NC(C23)C1=O | O=C1C(=O)C2C3NC1C32 | false | CC1C(C)C2C3CC1C32 | O=C1C(=O)C2C3NC1C32 | 123.111 | 27.7057 | -1.2754 | 3 | 1 |
10,098 | 3.26256 | 1.16457 | 0.91492 | 3.5703 | 69.48 | -0.2628 | -0.037 | 0.2258 | 1,249.321 | 0.13996 | -363.892611 | -363.883346 | -363.882402 | -363.927574 | 31.435 | CCC(CC=O)C#N | CCC(C#N)CC=O | false | CCCC(CC)CC | 111.144 | 30.075 | 1.12518 | 2 | 0 | |
98,238 | 2.6812 | 1.14035 | 0.91072 | 5.524 | 70.11 | -0.2349 | 0.0023 | 0.2372 | 1,308.2798 | 0.147616 | -472.46122 | -472.450966 | -472.450022 | -472.497058 | 36.254 | CNC(=O)C(N)C(N)=O | CNC(=O)C(N)C(N)=O | true | CCC(C)C(C)C(C)C | 131.135 | 31.2365 | -2.455 | 3 | 3 | |
92,207 | 2.91435 | 1.81863 | 1.51124 | 1.8103 | 73.95 | -0.2428 | 0.0709 | 0.3137 | 946.5116 | 0.160783 | -423.003783 | -422.996647 | -422.995703 | -423.035257 | 28.87 | CC1OC2CC3OC1C23 | CC1OC2CC3OC1C23 | true | CC1CC2CC3CC1C23 | C1OC2CC3OC1C23 | 126.155 | 31.103 | 0.561 | 2 | 0 |
113,666 | 2.82716 | 1.12274 | 0.89324 | 2.2367 | 77.41 | -0.2519 | 0.035 | 0.2869 | 1,372.4025 | 0.169507 | -440.300941 | -440.290973 | -440.290029 | -440.336357 | 35.115 | CCC1CN1C(=O)OC | CCC1CN1C(=O)OC | true | CCC(C)C1CC1CC | C1CN1 | 129.159 | 33.19 | 0.847 | 2 | 0 |
69,080 | 2.80095 | 1.68649 | 1.29715 | 3.0156 | 74.94 | -0.232 | -0.0318 | 0.2001 | 989.4169 | 0.135492 | -421.836605 | -421.828974 | -421.82803 | -421.868178 | 30.59 | OC12CC1(CC=C2)C=O | O=CC12CC=CC1(O)C2 | false | CCC12CCCC1(C)C2 | C1=CC2CC2C1 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
75,801 | 3.03597 | 1.30157 | 1.08238 | 4.2275 | 75.2 | -0.2663 | 0.014 | 0.2802 | 1,167.6577 | 0.159029 | -423.054485 | -423.046029 | -423.045085 | -423.087743 | 31.927 | CC1C(=O)OC11CCC1 | CC1C(=O)OC12CCC2 | false | CC1CC2(CCC2)C1C | O=C1CC2(CCC2)O1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
88,165 | 2.61742 | 1.30204 | 1.13917 | 2.2187 | 81.65 | -0.2417 | 0.0713 | 0.313 | 1,214.0604 | 0.194581 | -404.333299 | -404.324069 | -404.323124 | -404.367279 | 35.016 | CC1NC11COCC1C | CC1COCC12NC2C | false | CC1CCCC12CC2C | C1CC2(CN2)CO1 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
100,394 | 2.08275 | 1.18354 | 1.00455 | 3.6589 | 73 | -0.2503 | -0.0424 | 0.2078 | 1,294.0449 | 0.153624 | -460.166128 | -460.15533 | -460.154385 | -460.203101 | 36.887 | COC(C)(CC=O)C=O | COC(C)(C=O)CC=O | false | CCCC(C)(CC)CC | 130.143 | 32.159 | 0.1794 | 3 | 0 | |
10,158 | 2.70924 | 1.26559 | 0.90421 | 1.1384 | 67.96 | -0.2551 | -0.0346 | 0.2205 | 1,225.6763 | 0.126731 | -383.704057 | -383.694575 | -383.69363 | -383.739323 | 32.294 | OCCC(C=O)C#C | C#CC(C=O)CCO | false | CCCC(CC)CC | 112.128 | 30.0898 | -0.1829 | 2 | 1 | |
13,281 | 7.18181 | 0.806 | 0.76652 | 2.2666 | 72.29 | -0.2456 | 0.0727 | 0.3184 | 1,524.7425 | 0.175808 | -386.110764 | -386.101633 | -386.100689 | -386.145822 | 31.579 | CCCOC1COC1 | CCCOC1COC1 | true | CCCCC1CCC1 | C1COC1 | 116.16 | 30.85 | 0.8118 | 2 | 0 |
118,331 | 2.29824 | 1.13822 | 0.8386 | 3.33 | 70.26 | -0.2409 | -0.0316 | 0.2093 | 1,389.7113 | 0.144287 | -476.257504 | -476.247136 | -476.246191 | -476.293984 | 35.763 | CCOC(C=O)C(N)=O | CCOC(C=O)C(N)=O | true | CCCC(CC)C(C)C | 131.131 | 30.6724 | -0.9243 | 3 | 1 | |
48,456 | 2.03769 | 1.53737 | 1.31908 | 4.1178 | 70.57 | -0.2482 | -0.0605 | 0.1877 | 1,042.3373 | 0.097368 | -436.637983 | -436.629162 | -436.628218 | -436.672079 | 31.185 | O=CC1(NCC1=O)C#C | C#CC1(C=O)NCC1=O | false | CCC1(CC)CCC1C | O=C1CNC1 | 123.111 | 30.6377 | -1.2704 | 3 | 1 |
120,698 | 3.16013 | 0.80991 | 0.72544 | 3.7243 | 84.91 | -0.2384 | -0.0159 | 0.2225 | 1,687.4789 | 0.192166 | -404.350141 | -404.339612 | -404.338668 | -404.386719 | 37.489 | CCCC1NC1C(C)=O | CCCC1NC1C(C)=O | true | CCCC1CC1C(C)C | C1CN1 | 127.187 | 36.3007 | 0.7159 | 2 | 1 |
85,247 | 2.67779 | 1.52713 | 1.11823 | 2.9882 | 79.93 | -0.2147 | -0.0127 | 0.2019 | 1,145.0511 | 0.170342 | -403.157408 | -403.14855 | -403.147606 | -403.190554 | 33.763 | CN1CC(=O)C2(C)CC12 | CN1CC(=O)C2(C)CC12 | true | CC1CC(C)C2(C)CC12 | O=C1CNC2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
11,116 | 5.39303 | 1.07106 | 1.02965 | 0.9078 | 74.76 | -0.2463 | 0.0504 | 0.2967 | 1,189.7421 | 0.152063 | -347.749126 | -347.740527 | -347.739583 | -347.782566 | 31.384 | COC1CC(C1)C#C | C#CC1CC(OC)C1 | false | CCC1CC(CC)C1 | C1CCC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
44,642 | 2.9721 | 1.72946 | 1.52351 | 3.66 | 71.13 | -0.2199 | 0.0127 | 0.2327 | 917.1048 | 0.138377 | -417.967487 | -417.960626 | -417.959682 | -417.99879 | 27.403 | O=C1NC2C3CCN3C12 | O=C1NC2C3CCN3C12 | true | CC1CC2C3CCC3C12 | O=C1NC2C3CCN3C12 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
132,035 | 2.43155 | 1.89822 | 1.06602 | 5.4127 | 62.62 | -0.2265 | -0.0398 | 0.1867 | 996.1457 | 0.077246 | -513.920665 | -513.913268 | -513.912324 | -513.952726 | 27.084 | OC1=C(F)C(=N)N=CO1 | N=c1ncoc(O)c1F | false | CC1CCCC(C)C1C | N=c1ccocn1 | 130.078 | 23.9805 | -0.00123 | 4 | 2 |
19,700 | 4.77068 | 1.64899 | 1.52751 | 2.0115 | 62.53 | -0.2373 | 0.0559 | 0.2932 | 853.9115 | 0.130917 | -383.657258 | -383.650471 | -383.649527 | -383.688568 | 26.102 | OCC1C2C3OC1C23 | OCC1C2OC3C1C23 | false | CCC1C2CC3C1C23 | C1C2OC3C1C23 | 112.128 | 26.2168 | -0.3781 | 2 | 1 |
101,748 | 3.18411 | 0.80205 | 0.73405 | 2.3327 | 82.35 | -0.2397 | 0.0754 | 0.3151 | 1,657.6355 | 0.203934 | -425.396699 | -425.386167 | -425.385223 | -425.433793 | 36.97 | COC(C)CC1COC1 | COC(C)CC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
107,180 | 3.38318 | 1.19911 | 1.11789 | 3.7659 | 78.47 | -0.2113 | 0.0672 | 0.2784 | 1,188.9653 | 0.170862 | -403.0627 | -403.0544 | -403.053456 | -403.095507 | 33.036 | CCC12NC1C1C(O)C21 | CCC12NC1C1C(O)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
58,781 | 2.5907 | 1.25437 | 1.17523 | 2.982 | 79.08 | -0.2224 | 0.0682 | 0.2906 | 1,204.8937 | 0.180127 | -424.189673 | -424.179937 | -424.178993 | -424.224144 | 36.57 | CC(O)C12CC1(C)OC2 | CC(O)C12COC1(C)C2 | false | CC(C)C12CCC1(C)C2 | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
47,465 | 3.10424 | 1.13548 | 0.89126 | 1.9292 | 74.59 | -0.2458 | -0.0343 | 0.2115 | 1,279.1675 | 0.134326 | -421.812375 | -421.803653 | -421.802709 | -421.846552 | 31.892 | O=C1CCOC1CC#C | C#CCC1OCCC1=O | false | CCCC1CCCC1C | O=C1CCOC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
24,859 | 2.42048 | 1.84677 | 1.11567 | 1.6526 | 71.57 | -0.2653 | -0.104 | 0.1613 | 1,009.581 | 0.089844 | -452.769666 | -452.762371 | -452.761427 | -452.802291 | 26.543 | N=C1OC(=O)C=NC=C1 | N=c1ccncc(=O)o1 | false | CC1CCCCC(C)C1 | N=c1ccncc(=O)o1 | 124.099 | 28.6277 | -0.48573 | 4 | 1 |
130,126 | 3.26178 | 1.47104 | 1.01462 | 2.7585 | 70.19 | -0.2087 | -0.0446 | 0.1641 | 1,079.727 | 0.103634 | -466.229205 | -466.221382 | -466.220438 | -466.261497 | 29.904 | NC1=NNC(=N)NC1=O | N=c1[nH]nc(N)c(=O)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1[nH]ncc(=O)[nH]1 | 127.107 | 29.4755 | -1.84033 | 4 | 4 |
69,488 | 2.91478 | 1.38097 | 1.27424 | 1.0867 | 81.35 | -0.2349 | 0.0837 | 0.3186 | 1,115.0986 | 0.182744 | -387.072235 | -387.063909 | -387.062964 | -387.104324 | 34.224 | CC12CC1C1(O)CC1C2 | CC12CC3CC3(O)C1C2 | false | CC12CC3CC3(C)C1C2 | C1C2CC2C2CC12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
12,634 | 3.26684 | 1.73723 | 1.30647 | 0.2157 | 82.93 | -0.2318 | 0.0272 | 0.259 | 1,038.5739 | 0.200665 | -313.090451 | -313.081917 | -313.080972 | -313.122727 | 33.689 | CC1C=CC(C)C1C | CC1C=CC(C)C1C | true | CC1CCC(C)C1C | C1=CCCC1 | 110.2 | 36.632 | 2.4645 | 0 | 0 |
41,328 | 2.88242 | 1.88442 | 1.71533 | 1.8401 | 77.98 | -0.2343 | 0.0082 | 0.2425 | 893.6039 | 0.162732 | -385.828053 | -385.821711 | -385.820767 | -385.858233 | 27.816 | C1OC23CCC(C=C2)C13 | C1=CC23CCC1C2CO3 | false | C1CC23CCC1C2CC3 | C1=CC23CCC1C2CO3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
81,984 | 2.5418 | 1.43551 | 1.32575 | 4.4821 | 72.32 | -0.2626 | 0.0294 | 0.2921 | 1,041.0947 | 0.136059 | -417.975606 | -417.967234 | -417.96629 | -418.00832 | 31.88 | CC1(C#N)C2NC2C1O | CC1(C#N)C(O)C2NC21 | false | CCC1(C)C(C)C2CC21 | C1CC2NC12 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
56,560 | 2.94018 | 1.16346 | 0.8661 | 3.4803 | 67.91 | -0.2601 | 0.008 | 0.268 | 1,264.6982 | 0.121822 | -475.013343 | -475.003757 | -475.002812 | -475.047895 | 35.374 | NC(=O)C(O)C(O)C#C | C#CC(O)C(O)C(N)=O | false | CCC(C)C(C)C(C)C | 129.115 | 30.041 | -2.1733 | 3 | 3 | |
27,685 | 2.79149 | 1.2699 | 0.88241 | 4.8411 | 86.51 | -0.2182 | -0.015 | 0.2032 | 1,290.828 | 0.13634 | -380.946236 | -380.937053 | -380.936108 | -380.980676 | 32.661 | CC1=CC(C)=C(N1)C#N | Cc1cc(C)c(C#N)[nH]1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 120.155 | 34.9817 | 1.50322 | 1 | 1 |
108,618 | 2.71266 | 1.37343 | 1.07289 | 1.3998 | 85.71 | -0.2012 | 0.033 | 0.2341 | 1,203.6143 | 0.182878 | -387.059291 | -387.050425 | -387.049481 | -387.093038 | 33.77 | CC1=C(CO)C2CC1C2 | CC1=C(CO)C2CC1C2 | true | CCC1C2CC(C2)C1C | C1=CC2CC1C2 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
10,899 | 3.12665 | 1.97691 | 1.5414 | 2.4929 | 58.33 | -0.235 | -0.0201 | 0.2148 | 828.7955 | 0.10526 | -419.650838 | -419.643173 | -419.642228 | -419.682656 | 28.209 | OC1C(=O)C2CC12O | O=C1C(O)C2(O)CC12 | false | CC1C(C)C2(C)CC12 | O=C1CC2CC12 | 114.1 | 24.0706 | -1.319 | 3 | 2 |
106,958 | 3.36916 | 1.04768 | 0.97301 | 2.877 | 83.31 | -0.2239 | 0.0641 | 0.288 | 1,337.6353 | 0.192689 | -404.305664 | -404.295926 | -404.294982 | -404.339805 | 37.316 | CC1(C)CC2(CO)NC12 | CC1(C)CC2(CO)NC12 | true | CCC12CC1C(C)(C)C2 | C1CC2NC12 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
64,248 | 3.14341 | 1.20882 | 1.16064 | 2.2437 | 81.81 | -0.2427 | 0.0742 | 0.317 | 1,204.4251 | 0.193844 | -404.337507 | -404.328324 | -404.32738 | -404.371264 | 35.638 | CC1(C)CC2(CN2)CO1 | CC1(C)CC2(CN2)CO1 | true | CC1(C)CCC2(CC2)C1 | C1CC2(CN2)CO1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
102,290 | 2.48962 | 1.16481 | 1.00192 | 2.2246 | 62.06 | -0.2589 | -0.0286 | 0.2303 | 1,226.7575 | 0.121736 | -512.201761 | -512.192016 | -512.191072 | -512.237415 | 33.766 | NC(=O)OC(CO)C=O | NC(=O)OC(C=O)CO | false | CCC(CC)CC(C)C | 133.103 | 27.6062 | -1.3585 | 4 | 2 | |
9,585 | 4.28362 | 1.34788 | 1.25768 | 2.0877 | 68.34 | -0.2435 | -0.0428 | 0.2006 | 974.5579 | 0.104022 | -382.499569 | -382.491544 | -382.4906 | -382.531861 | 29.604 | OC1(CC1C#C)C=O | C#CC1CC1(O)C=O | false | CCC1CC1(C)CC | C1CC1 | 110.112 | 27.9538 | -0.4305 | 2 | 1 |
7,830 | 3.01202 | 1.63479 | 1.13555 | 2.8397 | 70.82 | -0.2604 | 0.0732 | 0.3336 | 1,062.6446 | 0.17836 | -386.159742 | -386.151625 | -386.150681 | -386.191715 | 31.886 | OC1CCCC(O)C1 | OC1CCCC(O)C1 | true | CC1CCCC(C)C1 | C1CCCCC1 | 116.16 | 30.4816 | 0.2822 | 2 | 2 |
123,085 | 6.55211 | 0.47377 | 0.44813 | 4.7542 | 77.78 | -0.2443 | -0.0097 | 0.2346 | 2,401.714 | 0.177893 | -461.361577 | -461.350014 | -461.34907 | -461.400819 | 38.264 | CC(=O)COCCCO | CC(=O)COCCCO | true | CCCCCCC(C)C | 132.159 | 33.2028 | -0.0256 | 3 | 1 | |
28,185 | 5.35908 | 1.32991 | 1.06993 | 6.0685 | 70.51 | -0.1834 | 0.0325 | 0.2159 | 1,039.0524 | 0.105427 | -429.084646 | -429.077672 | -429.076728 | -429.115705 | 27.225 | NC1=NC2=C(NC=N2)N1 | Nc1nc2nc[nH]c2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2nc[nH]c2[nH]1 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
69,974 | 2.4117 | 1.82832 | 1.36783 | 1.7642 | 81.62 | -0.2426 | 0.0791 | 0.3217 | 1,046.7146 | 0.181483 | -387.045877 | -387.037377 | -387.036432 | -387.078208 | 33.973 | CC12OC1C1CCC21C | CC12CCC1C1OC12C | false | CC12CCC1C1CC12C | C1CC2C1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
51,792 | 3.68393 | 0.96346 | 0.86204 | 2.8801 | 82.46 | -0.2446 | -0.0177 | 0.2268 | 1,385.9477 | 0.183385 | -387.104774 | -387.096234 | -387.09529 | -387.138822 | 32.445 | O=CCC1CCC2CC12 | O=CCC1CCC2CC12 | true | CCCC1CCC2CC12 | C1CC2CC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
67,105 | 2.53006 | 2.04296 | 1.73761 | 2.0938 | 78.15 | -0.2265 | 0.0794 | 0.306 | 903.3478 | 0.160101 | -385.792565 | -385.785527 | -385.784583 | -385.823469 | 29.353 | CC12C3CCC11OC2C31 | CC12C3CCC14OC2C34 | false | CC12C3CCC14CC2C34 | C1CC23OC4C2C1C43 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
85,697 | 2.19107 | 1.53024 | 1.14971 | 3.4169 | 69.16 | -0.2849 | -0.0082 | 0.2768 | 1,102.4964 | 0.122519 | -437.8523 | -437.843808 | -437.842864 | -437.885911 | 30.714 | CC1OC(C#N)C11CO1 | CC1OC(C#N)C12CO2 | false | CCC1CC(C)C12CC2 | C1OCC12CO2 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
61,243 | 3.09619 | 0.90968 | 0.85875 | 4.1404 | 84.28 | -0.2364 | 0.0257 | 0.2621 | 1,454.2609 | 0.181366 | -383.25719 | -383.247244 | -383.2463 | -383.292256 | 36.354 | CC1CC1N(C)CC#N | CC1CC1N(C)CC#N | true | CCCC(C)C1CC1C | C1CC1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
16,420 | 3.43289 | 2.15595 | 1.72575 | 0.3174 | 70.46 | -0.2098 | 0.0808 | 0.2905 | 835.0804 | 0.167844 | -365.023072 | -365.016238 | -365.015294 | -365.053622 | 27.768 | CC1COC2CN1C2 | CC1COC2CN1C2 | true | CC1CCC2CC1C2 | C1CN2CC(C2)O1 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
90,382 | 2.09437 | 1.49738 | 1.28512 | 0.9684 | 89.35 | -0.2381 | 0.0499 | 0.288 | 1,155.4543 | 0.180828 | -349.902741 | -349.893335 | -349.89239 | -349.936153 | 36.483 | CC1CC2C(C#C)C12C | C#CC1C2CC(C)C12C | false | CCC1C2CC(C)C12C | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
5,991 | 3.02459 | 1.16095 | 1.06424 | 1.0832 | 82.08 | -0.2454 | 0.0794 | 0.3247 | 1,310.89 | 0.220146 | -351.410877 | -351.400007 | -351.399063 | -351.44654 | 39.382 | CCCC(C)(C)OC | CCCC(C)(C)OC | true | CCCC(C)(C)CC | 116.204 | 35.996 | 2.2115 | 1 | 0 | |
98,953 | 4.13671 | 0.82339 | 0.69255 | 3.5082 | 73.79 | -0.2647 | -0.082 | 0.1827 | 1,581.8411 | 0.134227 | -455.193517 | -455.183624 | -455.182679 | -455.230428 | 33.553 | CCC(=O)NC(=N)C=O | CCC(=O)NC(=N)C=O | true | CCC(C)CC(C)CC | 128.131 | 32.2244 | -0.31123 | 3 | 2 | |
75,455 | 2.02206 | 1.63531 | 1.35021 | 4.3647 | 78.21 | -0.2565 | -0.0043 | 0.2522 | 1,077.858 | 0.146207 | -401.975256 | -401.966138 | -401.965194 | -402.00892 | 33.46 | CC1=CCOC1(C)C#N | CC1=CCOC1(C)C#N | true | CCC1(C)CCCC1C | C1=CCOC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
19,721 | 3.45703 | 2.5353 | 2.48572 | 0.6558 | 66.03 | -0.2249 | 0.0956 | 0.3205 | 686.6387 | 0.146204 | -363.826033 | -363.82059 | -363.819645 | -363.855147 | 23.605 | C1C2C3CC(CO3)N12 | C1OC2CC1N1CC21 | false | C1CC2CC1C1CC21 | C1OC2CC1N1CC21 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
40,328 | 4.33848 | 1.28929 | 1.26563 | 1.8176 | 78.32 | -0.2081 | 0.0683 | 0.2764 | 1,057.2774 | 0.147938 | -364.670614 | -364.663522 | -364.662577 | -364.702484 | 28.483 | C1CC1C12C3C4C3N1C24 | C1CC1C12C3C4C3N1C42 | false | C1CC1C12C3C4C3C1C42 | C1CC1C12C3C4C3N1C42 | 119.167 | 31.85 | 0.4612 | 1 | 0 |
58,893 | 2.92019 | 1.17316 | 1.14526 | 1.7163 | 84.5 | -0.2505 | 0.0836 | 0.3341 | 1,258.333 | 0.206009 | -388.304811 | -388.295577 | -388.294633 | -388.338611 | 35.82 | CC(C)C12CCCC1O2 | CC(C)C12CCCC1O2 | true | CC(C)C12CCCC1C2 | C1CC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
74,441 | 2.79992 | 1.52673 | 1.28273 | 1.4144 | 83.59 | -0.2304 | 0.0187 | 0.2491 | 1,101.7593 | 0.183326 | -387.103442 | -387.095193 | -387.094249 | -387.135598 | 33.135 | CC1=CC2(C)COC1C2 | CC1=CC2(C)COC1C2 | true | CC1CC2(C)CCC1C2 | C1=CC2CC1CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
127,651 | 3.47961 | 1.16119 | 0.88903 | 1.868 | 75.33 | -0.2338 | -0.003 | 0.2307 | 1,256.3619 | 0.12499 | -434.077427 | -434.068817 | -434.067872 | -434.112342 | 29.812 | CN1N=CC=C1OC=N | Cn1nccc1OC=N | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.131 | 32.6197 | 0.40597 | 4 | 1 |
37,826 | 2.99652 | 1.98997 | 1.72629 | 1.7875 | 71.16 | -0.2281 | 0.0705 | 0.2986 | 853.3377 | 0.137029 | -421.713066 | -421.70667 | -421.705726 | -421.743507 | 26.743 | C1C2C3OC22CCOC132 | C1CC23OC4C2CC43O1 | false | C1CC23CC4C2CC43C1 | C1CC23OC4C2CC43O1 | 124.139 | 29.011 | 0.3166 | 2 | 0 |
108,694 | 2.38098 | 1.24973 | 0.84249 | 4.7348 | 80.43 | -0.2027 | -0.0289 | 0.1737 | 1,325.4453 | 0.148188 | -439.107634 | -439.098593 | -439.097649 | -439.141931 | 32.533 | OCC1=C(CCN1)C=O | O=CC1=C(CO)NCC1 | false | CCC1CCCC1CC | C1=CNCC1 | 127.143 | 32.7955 | -0.575 | 3 | 2 |
43,910 | 2.81936 | 1.50472 | 1.15847 | 4.3251 | 66.69 | -0.2959 | -0.02 | 0.2759 | 1,027.2514 | 0.101337 | -436.704452 | -436.697141 | -436.696197 | -436.736548 | 27.177 | O=C1OC2(CCC12)C#N | N#CC12CCC1C(=O)O2 | false | CCC12CCC1C(C)C2 | O=C1OC2CCC12 | 123.111 | 27.16 | 0.21558 | 3 | 0 |
17,518 | 4.36491 | 1.65724 | 1.54178 | 0.312 | 77.79 | -0.2415 | 0.0819 | 0.3234 | 928.4846 | 0.17814 | -311.825934 | -311.818645 | -311.817701 | -311.85728 | 29.233 | CCC12CC3C(C1)C23 | CCC12CC3C(C1)C32 | false | CCC12CC3C(C1)C32 | C1C2CC3C1C23 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
131,540 | 3.1162 | 1.57867 | 1.11036 | 3.0886 | 67.69 | -0.2163 | 0.0031 | 0.2193 | 1,027.1832 | 0.114918 | -453.922251 | -453.915022 | -453.914078 | -453.954476 | 27.514 | OC1CNC2=C1C=NO2 | OC1CNc2oncc21 | false | CC1CCC2CCCC12 | c1noc2c1CCN2 | 126.115 | 29.9525 | 0.1335 | 4 | 2 |
114,668 | 3.26281 | 1.22688 | 1.10487 | 0.8254 | 78.98 | -0.2427 | 0.0985 | 0.3412 | 1,216.05 | 0.183071 | -424.201878 | -424.193346 | -424.192402 | -424.23488 | 32.946 | COC1OC2CC1C2C | COC1OC2CC1C2C | true | CCC1CC2CC1C2C | C1OC2CC1C2 | 128.171 | 32.941 | 1.0137 | 2 | 0 |
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