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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
42,646 | 3.31212 | 1.45447 | 1.25946 | 4.7228 | 68.36 | -0.2744 | -0.0334 | 0.241 | 968.9916 | 0.090133 | -415.562883 | -415.556157 | -415.555213 | -415.594312 | 25.503 | O=C1C2C3CN1C23C#N | N#CC12C3CN1C(=O)C32 | false | CCC12C3CC1C2C3C | O=C1C2C3CN1C32 | 120.111 | 27.037 | -0.64942 | 2 | 0 |
14,123 | 3.5832 | 1.65938 | 1.39388 | 1.5391 | 74.73 | -0.229 | 0.0841 | 0.313 | 986.8621 | 0.176162 | -348.970026 | -348.961714 | -348.96077 | -349.002529 | 31.768 | CC(C)C12CC1CO2 | CC(C)C12CC1CO2 | true | CC(C)C12CCC1C2 | C1OC2CC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
77,955 | 3.22145 | 1.177 | 0.9705 | 0.8128 | 90.76 | -0.2507 | 0.0481 | 0.2987 | 1,288.3306 | 0.181227 | -349.865493 | -349.856123 | -349.855178 | -349.89978 | 35.645 | CC1C2C(C)C1C2C#C | C#CC1C2C(C)C1C2C | false | CCC1C2C(C)C1C2C | C1C2CC1C2 | 120.195 | 37.631 | 1.7676 | 0 | 0 |
93,708 | 3.3858 | 1.1308 | 1.08768 | 2.4559 | 77.69 | -0.2437 | 0.0321 | 0.2758 | 1,203.5192 | 0.157161 | -422.996449 | -422.987085 | -422.986141 | -423.030469 | 35.387 | CC1CC(O)(CO1)C#C | C#CC1(O)COC(C)C1 | false | CCC1(C)CCC(C)C1 | C1CCOC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
10,055 | 2.17396 | 1.7678 | 1.09827 | 4.2056 | 66.95 | -0.269 | 0.0027 | 0.2717 | 1,078.9475 | 0.129791 | -379.958191 | -379.949421 | -379.948476 | -379.992643 | 29.936 | CCN(CC#N)C=O | CCN(C=O)CC#N | false | CCCC(CC)CC | 112.132 | 28.924 | -0.01172 | 2 | 0 | |
86,492 | 2.52988 | 1.34271 | 1.04915 | 2.2334 | 73.57 | -0.2384 | -0.0553 | 0.1831 | 1,180.8023 | 0.145176 | -439.082979 | -439.07364 | -439.072696 | -439.11771 | 33.24 | CC1CC(N1)(C=O)C=O | CC1CC(C=O)(C=O)N1 | false | CCC1(CC)CC(C)C1 | C1CNC1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
11,448 | 3.46293 | 1.79088 | 1.5918 | 2.1609 | 58.17 | -0.262 | 0.0181 | 0.2801 | 847.672 | 0.119415 | -436.942133 | -436.93473 | -436.933786 | -436.974194 | 26.845 | OCC1OCC(=N)O1 | N=C1COC(CO)O1 | false | CCC1CCC(C)C1 | N=C1COCO1 | 117.104 | 25.6375 | -0.67113 | 4 | 2 |
85,192 | 2.37155 | 1.3065 | 0.93118 | 3.5606 | 79.48 | -0.2468 | 0.0279 | 0.2747 | 1,267.518 | 0.145721 | -401.939407 | -401.930009 | -401.929065 | -401.974298 | 33.959 | CC1CC(=O)N1CC#C | C#CCN1C(=O)CC1C | false | CCCC1C(C)CC1C | O=C1CCN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
82,002 | 2.56379 | 1.44335 | 1.3037 | 2.765 | 74.22 | -0.2481 | 0.0212 | 0.2693 | 1,058.0291 | 0.132517 | -421.745097 | -421.736112 | -421.735167 | -421.77833 | 33.924 | CC1C2OC2C1(O)C#C | C#CC1(O)C(C)C2OC21 | false | CCC1(C)C(C)C2CC21 | C1CC2OC12 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
42,846 | 2.69778 | 1.8749 | 1.61979 | 1.9281 | 74.44 | -0.2075 | -0.012 | 0.1955 | 910.5678 | 0.150099 | -401.91467 | -401.907875 | -401.906931 | -401.945799 | 27.649 | O=C1C2CC1N1CCC21 | O=C1C2CC1N1CCC21 | true | CC1C2CC1C1CCC21 | O=C1C2CC1N1CCC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
110,732 | 2.43127 | 1.31419 | 1.11278 | 2.8785 | 72.88 | -0.2409 | 0.0097 | 0.2506 | 1,170.8807 | 0.146726 | -439.073989 | -439.064876 | -439.063932 | -439.108258 | 33.23 | CC12C(CO)C1NC2=O | CC12C(=O)NC1C2CO | false | CCC1C2CC(C)C12C | O=C1NC2CC12 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
89,296 | 2.35732 | 1.63754 | 1.16896 | 3.2105 | 77.8 | -0.2409 | 0.0555 | 0.2964 | 1,122.4498 | 0.182173 | -424.200978 | -424.192073 | -424.191128 | -424.234122 | 35.219 | CC12CC(O)C1C(O)C2 | CC12CC(O)C1C(O)C2 | true | CC1CC2(C)CC(C)C12 | C1CC2CCC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
47,552 | 2.40841 | 1.56561 | 1.08185 | 2.8611 | 82.15 | -0.2314 | -0.0084 | 0.2231 | 1,162.5555 | 0.185063 | -387.114725 | -387.106705 | -387.105761 | -387.147209 | 32.013 | O=C1CCCC2CC2C1 | O=C1CCCC2CC2C1 | true | CC1CCCC2CC2C1 | O=C1CCCC2CC2C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
70,946 | 3.43098 | 1.4019 | 1.12496 | 3.0185 | 67.03 | -0.2464 | -0.0455 | 0.2009 | 1,057.8632 | 0.108921 | -457.653598 | -457.645769 | -457.644825 | -457.68607 | 29.172 | CC12OC3(C=O)C1OC23 | CC12OC3(C=O)C1OC23 | true | CCC12CC3(C)C1CC32 | O1C2C3OC2C13 | 126.111 | 26.946 | -0.506 | 3 | 0 |
127,197 | 2.40725 | 2.04515 | 1.11343 | 4.3298 | 67.66 | -0.2656 | -0.0826 | 0.183 | 999.7512 | 0.102087 | -466.185303 | -466.177439 | -466.176495 | -466.218188 | 28.381 | CN1C(=N)NN=NC1=O | Cn1c(=O)nn[nH]c1=N | false | CC1CCCC(C)C1C | N=c1[nH]nnc(=O)[nH]1 | 127.107 | 27.4784 | -2.01713 | 5 | 2 |
8,000 | 3.08943 | 1.58953 | 1.15887 | 0.3106 | 85.04 | -0.2244 | 0.0337 | 0.2581 | 1,133.7956 | 0.199929 | -313.102562 | -313.093549 | -313.092605 | -313.135703 | 34.209 | CC1CC(C)C(C)=C1 | CC1=CC(C)CC1C | false | CC1CC(C)C(C)C1 | C1=CCCC1 | 110.2 | 36.702 | 2.6086 | 0 | 0 |
73,963 | 2.41817 | 1.43915 | 0.93373 | 4.3479 | 79.19 | -0.2204 | -0.0362 | 0.1842 | 1,216.9821 | 0.148462 | -439.1089 | -439.100367 | -439.099422 | -439.141984 | 32.236 | NC1=C(CCOC1)C=O | NC1=C(C=O)CCOC1 | false | CCC1CCCCC1C | C1=CCOCC1 | 127.143 | 32.7134 | -0.1816 | 3 | 1 |
51,816 | 3.78901 | 0.89798 | 0.76556 | 2.7806 | 84.78 | -0.2437 | -0.0201 | 0.2236 | 1,490.4976 | 0.182918 | -387.122302 | -387.113393 | -387.112449 | -387.156773 | 33.212 | O=CCC1CCC=CC1 | O=CCC1CC=CCC1 | false | CCCC1CCCCC1 | C1=CCCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
23,611 | 3.39653 | 1.11121 | 0.97579 | 1.2826 | 68.97 | -0.2512 | -0.0046 | 0.2465 | 1,213.5773 | 0.122588 | -474.921861 | -474.913475 | -474.912531 | -474.955497 | 30.269 | ON=C1COC1C1CO1 | ON=C1COC1C1CO1 | true | CCC1CCC1C1CC1 | N=C1COC1C1CO1 | 129.115 | 28.7015 | -0.3858 | 4 | 1 |
130,534 | 4.00119 | 1.67965 | 1.18303 | 2.9164 | 78.9 | -0.2142 | -0.1036 | 0.1106 | 938.8504 | 0.089786 | -415.577706 | -415.571266 | -415.570322 | -415.608323 | 25.344 | O1N=NC=C2C=CC=C12 | c1cc2cnnoc-2c1 | false | C1CCC2CCCC2C1 | c1cc2cnnoc-2c1 | 120.111 | 30.92 | 1.1744 | 3 | 0 |
84,128 | 2.62798 | 1.34201 | 1.00462 | 2.0205 | 85.19 | -0.2388 | 0.0191 | 0.2579 | 1,256.2747 | 0.182381 | -387.096022 | -387.087043 | -387.086099 | -387.129881 | 34.859 | CC1=CC(O)C2(CC2)C1 | CC1=CC(O)C2(CC2)C1 | true | CC1CC(C)C2(CC2)C1 | C1=CCC2(C1)CC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
50,654 | 3.18558 | 1.13605 | 0.8853 | 0.5919 | 69.47 | -0.2404 | -0.0382 | 0.2022 | 1,252.7057 | 0.135114 | -458.987715 | -458.979341 | -458.978397 | -459.021456 | 30.288 | O=CC1COCC(=O)C1 | O=CC1COCC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CCCOC1 | 128.127 | 29.997 | -0.2091 | 3 | 0 |
99,568 | 2.29939 | 1.2116 | 0.8362 | 4.5137 | 69.79 | -0.291 | -0.0021 | 0.2889 | 1,310.5886 | 0.12374 | -434.07331 | -434.063478 | -434.062534 | -434.108659 | 34.151 | NC(C#N)C(CO)C#N | N#CC(N)C(C#N)CO | false | CCC(C)C(CC)CC | 125.131 | 29.7772 | -1.03064 | 4 | 2 | |
128,122 | 1.90824 | 1.70458 | 0.94156 | 2.9793 | 72.69 | -0.2021 | -0.0099 | 0.1922 | 1,219.0707 | 0.136363 | -455.119714 | -455.110844 | -455.109899 | -455.153824 | 31.825 | CNC1=C(CO)ON=C1 | CNc1cnoc1CO | false | CCC1CCCC1CC | c1cnoc1 | 128.131 | 31.9725 | 0.2086 | 4 | 2 |
37,444 | 2.47439 | 1.93563 | 1.91706 | 1.8033 | 76.27 | -0.227 | 0.0814 | 0.3084 | 893.7106 | 0.175769 | -403.127086 | -403.120543 | -403.119599 | -403.157487 | 28.228 | C1C2C3CCC(CO3)N12 | C1CC2COC1C1CN21 | false | C1CC2CCC1C1CC21 | C1CC2COC1C1CN21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
20,613 | 3.31625 | 1.94257 | 1.23439 | 2.4714 | 67.63 | -0.2575 | -0.0631 | 0.1943 | 920.5708 | 0.108412 | -378.763208 | -378.755833 | -378.754889 | -378.795709 | 25.775 | CC1=C(NN=C1)C=O | Cc1cn[nH]c1C=O | false | CCC1CCCC1C | c1cn[nH]c1 | 110.116 | 28.7122 | 0.53062 | 2 | 1 |
103,428 | 2.33252 | 1.4556 | 1.25067 | 1.5572 | 77.74 | -0.2356 | 0.0521 | 0.2877 | 1,138.3541 | 0.180863 | -424.19359 | -424.184077 | -424.183133 | -424.227308 | 36.731 | CCC1(O)C2CC2C1O | CCC1(O)C(O)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
60,692 | 5.08939 | 0.78388 | 0.72775 | 2.1193 | 74.64 | -0.2497 | -0.0696 | 0.1801 | 1,509.4052 | 0.134891 | -455.129901 | -455.120763 | -455.119818 | -455.164918 | 32.118 | NC(C=O)=NC1COC1 | NC(C=O)=NC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 128.131 | 32.2934 | -1.0587 | 3 | 1 |
114,280 | 3.17731 | 1.23268 | 1.08555 | 1.2083 | 86.15 | -0.221 | 0.0243 | 0.2453 | 1,223.7368 | 0.183176 | -387.062861 | -387.054385 | -387.05344 | -387.09605 | 32.57 | COC1CC2=CCCC12 | COC1CC2=CCCC21 | false | CCC1CC2CCCC12 | C1=C2CCC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
102,247 | 1.89744 | 1.20024 | 0.86083 | 5.0413 | 73.95 | -0.2697 | 0.0199 | 0.2896 | 1,388.3071 | 0.146995 | -435.325407 | -435.315207 | -435.314263 | -435.361719 | 35.975 | CCC(NC(N)=O)C#N | CCC(C#N)NC(N)=O | false | CCC(CC)CC(C)C | 127.147 | 32.4111 | -0.04312 | 2 | 2 | |
108,907 | 3.28682 | 1.00253 | 0.88608 | 4.0202 | 72.36 | -0.2276 | -0.024 | 0.2036 | 1,323.3659 | 0.133809 | -458.958381 | -458.949297 | -458.948353 | -458.993217 | 31.665 | OCC1=CC(OC1)C=O | O=CC1C=C(CO)CO1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 128.127 | 30.9728 | -0.4972 | 3 | 1 |
78,027 | 2.39038 | 1.47604 | 1.2683 | 1.3721 | 78.21 | -0.2463 | 0.0754 | 0.3217 | 1,126.1849 | 0.182048 | -424.220272 | -424.211192 | -424.210248 | -424.253222 | 35.382 | CC1C2C(C)OCC12O | CC1OCC2(O)C(C)C12 | false | CC1CCC2(C)C(C)C12 | C1OCC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
5,988 | 4.22973 | 1.05896 | 1.03826 | 2.1098 | 75.35 | -0.2551 | 0.0753 | 0.3304 | 1,285.1279 | 0.197168 | -387.340255 | -387.329811 | -387.328867 | -387.375284 | 37.668 | CCC(C)(O)COC | CCC(C)(O)COC | true | CCCC(C)(C)CC | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
44,264 | 3.23928 | 1.49851 | 1.21329 | 2.8118 | 61.48 | -0.2641 | -0.0141 | 0.25 | 979.9267 | 0.102851 | -473.878796 | -473.871776 | -473.870832 | -473.910761 | 26.04 | O=C1NC2C1COC2=O | O=C1NC2C(=O)OCC12 | false | CC1CC2C(C)CCC12 | O=C1NC2C(=O)OCC12 | 127.099 | 26.3797 | -1.3422 | 3 | 1 |
61,433 | 2.8246 | 1.20291 | 0.93333 | 7.5986 | 70.81 | -0.2275 | 0.028 | 0.2555 | 1,248.4773 | 0.147731 | -472.449725 | -472.440212 | -472.439268 | -472.484553 | 34.452 | CN(CC([O-])=O)C(N)=[NH2+] | CN(CC(=O)[O-])C(N)=[NH2+] | false | CC(C)CC(C)C(C)C | 131.135 | 28.7568 | -4.2581 | 2 | 2 | |
112,985 | 3.56912 | 1.01408 | 0.84075 | 5.0072 | 81.3 | -0.2463 | -0.02 | 0.2263 | 1,400.6339 | 0.159059 | -419.234957 | -419.225552 | -419.224608 | -419.269818 | 33.309 | CCC1CN(C=N)C1=O | CCC1CN(C=N)C1=O | true | CCC1CC(CC)C1C | O=C1CCN1 | 126.159 | 34.2777 | 0.46187 | 2 | 1 |
111,617 | 2.92813 | 1.36062 | 1.30138 | 2.6126 | 74.64 | -0.2183 | 0.0649 | 0.2832 | 1,068.9993 | 0.161413 | -419.137031 | -419.129205 | -419.128261 | -419.169701 | 30.641 | OCC1C2C3NC3CN12 | OCC1C2C3NC3CN12 | true | CCC1C2CC3CC3C12 | C1C2NC2C2CN12 | 126.159 | 32.0795 | -1.6145 | 3 | 2 |
85,915 | 2.42823 | 1.30711 | 1.07709 | 1.3766 | 88.4 | -0.2338 | 0.0205 | 0.2543 | 1,280.1094 | 0.203892 | -388.320722 | -388.310501 | -388.309556 | -388.355065 | 39.14 | CC1CC(C)(O)C=C1C | CC1=CC(C)(O)CC1C | false | CC1CC(C)(C)CC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
27,205 | 3.6175 | 1.65038 | 1.1348 | 1.3918 | 67.96 | -0.1844 | -0.0096 | 0.1748 | 969.9458 | 0.0919 | -452.760914 | -452.754241 | -452.753296 | -452.791842 | 25.932 | NC1=C2N=COC2=CO1 | Nc1occ2ocnc12 | false | CC1CCC2CCCC12 | c1nc2cocc2o1 | 124.099 | 30.6874 | 1.003 | 4 | 1 |
19,632 | 6.28622 | 1.72462 | 1.6592 | 1.4806 | 68.68 | -0.2153 | 0.0197 | 0.235 | 774.5506 | 0.094818 | -324.163134 | -324.157116 | -324.156172 | -324.193004 | 24.018 | C#CC12C3C4C1N4C23 | C#CC12C3C4C1N4C32 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 103.124 | 27.959 | -0.3156 | 1 | 0 |
47,275 | 2.25922 | 1.80385 | 1.05757 | 4.338 | 64.99 | -0.2458 | -0.1201 | 0.1257 | 1,053.6594 | 0.100416 | -473.838698 | -473.830701 | -473.829757 | -473.87242 | 28.569 | O=C1CNCC(=O)C1=O | O=C1CNCC(=O)C1=O | true | CC1CCCC(C)C1C | O=C1CNCC(=O)C1=O | 127.099 | 27.8907 | -1.7031 | 4 | 1 |
4,670 | 6.81361 | 1.2867 | 1.08961 | 2.7108 | 72 | -0.2254 | -0.0333 | 0.1922 | 1,045.6713 | 0.119571 | -362.726462 | -362.719132 | -362.718188 | -362.758125 | 26.779 | CC1=CN(C=O)C=C1 | Cc1ccn(C=O)c1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 109.128 | 31.3175 | 0.83482 | 2 | 0 |
120,154 | 2.83393 | 0.97814 | 0.87637 | 2.2352 | 78.71 | -0.2498 | 0.0726 | 0.3224 | 1,412.0788 | 0.18211 | -424.182697 | -424.173276 | -424.172332 | -424.217446 | 35.246 | OCCC1C2CC(O)C12 | OCCC1C2CC(O)C12 | true | CCCC1C2CC(C)C12 | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
92,081 | 2.49121 | 1.46067 | 1.20018 | 1.6821 | 84.06 | -0.2562 | 0.0628 | 0.319 | 1,167.1766 | 0.207434 | -388.29491 | -388.285961 | -388.285016 | -388.327958 | 35.597 | CC1CC2CC2CC1O | CC1CC2CC2CC1O | true | CC1CC2CC2CC1C | C1CCC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
119,593 | 4.08823 | 0.99468 | 0.90852 | 0.8691 | 84.74 | -0.2265 | 0.0208 | 0.2472 | 1,385.4815 | 0.182163 | -387.081337 | -387.072509 | -387.071565 | -387.115264 | 33.773 | CCOC12CC1CC=C2 | CCOC12C=CCC1C2 | false | CCCC12CCCC1C2 | C1=CC2CC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
107,590 | 2.68461 | 1.6087 | 1.16035 | 3.4073 | 71.71 | -0.2271 | 0.0094 | 0.2365 | 1,080.0647 | 0.14893 | -439.105296 | -439.097067 | -439.096123 | -439.138076 | 30.988 | CNC12CC1COC2=O | CNC12CC1COC2=O | true | CCC12CC1CCC2C | O=C1OCC2CC12 | 127.143 | 30.8567 | -0.4787 | 3 | 1 |
69,515 | 2.30883 | 1.63825 | 1.29066 | 1.8512 | 86.65 | -0.1941 | 0.0773 | 0.2714 | 1,129.5234 | 0.192502 | -367.147964 | -367.138632 | -367.137687 | -367.181056 | 36.794 | CC12CC1C1(C)NC21C | CC12CC1C1(C)NC21C | true | CC12CC1C1(C)CC21C | C1C2C1C1NC21 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
95,624 | 2.0938 | 1.78696 | 1.16975 | 2.7935 | 71.13 | -0.2406 | -0.0282 | 0.2124 | 1,093.2765 | 0.159036 | -460.183401 | -460.174664 | -460.17372 | -460.216772 | 33.063 | CC1C(O)COCC1=O | CC1C(=O)COCC1O | false | CC1CCCC(C)C1C | O=C1CCCOC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
71,708 | 2.31537 | 2.09773 | 1.78567 | 2.3697 | 73.79 | -0.2259 | 0.0656 | 0.2915 | 891.4874 | 0.147471 | -401.86853 | -401.861 | -401.860056 | -401.899962 | 30.314 | CC12C3CC1(O)C1C3N21 | CC12C3CC1(O)C1C3N12 | false | CC12CC3C4C1C4C32C | C1C2C3C1C1C2N31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
81,282 | 2.80689 | 1.58676 | 1.27468 | 4.3804 | 74.44 | -0.2374 | -0.0499 | 0.1874 | 1,007.0694 | 0.137713 | -421.837093 | -421.829845 | -421.8289 | -421.868478 | 29.105 | OC1C2CC1C(=O)C=C2 | O=C1C=CC2CC1C2O | false | CC1CCC2CC1C2C | O=C1C=CC2CC1C2 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
47,599 | 2.2793 | 1.88502 | 1.14396 | 2.4953 | 70.46 | -0.217 | -0.0284 | 0.1886 | 1,054.0176 | 0.149583 | -439.075048 | -439.067313 | -439.066369 | -439.108365 | 29.21 | O=C1CNCC2OCC12 | O=C1CNCC2OCC12 | true | CC1CCCC2CCC12 | O=C1CNCC2OCC12 | 127.143 | 31.1067 | -0.8263 | 3 | 1 |
6,337 | 5.36555 | 1.05907 | 0.8944 | 7.0659 | 60.37 | -0.2439 | -0.0194 | 0.2245 | 1,234.1749 | 0.115626 | -436.980345 | -436.970881 | -436.969936 | -437.016319 | 31.087 | CC(=O)NC(=O)CO | CC(=O)NC(=O)CO | true | CCC(C)CC(C)C | 117.104 | 25.9095 | -1.3586 | 3 | 2 | |
108,170 | 2.74514 | 1.45416 | 1.26768 | 1.2519 | 71.24 | -0.2396 | 0.0136 | 0.2531 | 1,075.1331 | 0.147185 | -439.078302 | -439.069634 | -439.06869 | -439.111797 | 31.931 | CCC12OC=NC1C2O | CCC12OC=NC1C2O | true | CCC12CCCC1C2C | C1=NC2CC2O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
43,894 | 2.92376 | 1.49761 | 1.15344 | 3.0603 | 70.72 | -0.2651 | -0.0095 | 0.2556 | 1,035.8103 | 0.099675 | -436.609968 | -436.60243 | -436.601486 | -436.642099 | 28.548 | N=C1OC2(COC12)C#C | C#CC12COC1C(=N)O2 | false | CCC12CCC1C(C)C2 | N=C1OC2COC12 | 123.111 | 30.1157 | -0.23533 | 3 | 1 |
75,782 | 2.45389 | 1.30518 | 1.1851 | 2.1297 | 70.44 | -0.2584 | -0.0421 | 0.2163 | 1,115.4821 | 0.132212 | -458.977178 | -458.967707 | -458.966763 | -459.011677 | 33.796 | CC1(CC(=O)C1O)C=O | CC1(C=O)CC(=O)C1O | false | CCC1(C)CC(C)C1C | O=C1CCC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
25,276 | 3.34174 | 1.75581 | 1.1594 | 4.4164 | 68.36 | -0.237 | -0.016 | 0.2211 | 963.9697 | 0.105166 | -432.945835 | -432.939153 | -432.938208 | -432.977216 | 25.07 | O=C1NCC2=CN=CN12 | O=C1NCc2cncn21 | false | CC1CCC2CCCC12 | O=C1NCc2cncn21 | 123.115 | 29.8607 | -0.0456 | 3 | 1 |
36,211 | 4.70635 | 0.95558 | 0.87592 | 1.3192 | 83.31 | -0.2301 | 0.0109 | 0.2409 | 1,333.0635 | 0.147901 | -364.760081 | -364.75194 | -364.750996 | -364.793181 | 31.563 | C#CCC1=CC2NC2C1 | C#CCC1=CC2NC2C1 | true | CCCC1CC2CC2C1 | C1=CC2NC2C1 | 119.167 | 36.8617 | 0.6802 | 1 | 1 |
124,854 | 3.59759 | 1.27287 | 1.02214 | 3.7118 | 74.56 | -0.2498 | -0.036 | 0.2139 | 1,154.2111 | 0.135609 | -417.979312 | -417.971386 | -417.970442 | -418.012056 | 30.078 | CC1(CC1)C1=CON=N1 | CC1(c2conn2)CC1 | false | CC1(C2CCCC2)CC1 | c1onnc1C1CC1 | 124.143 | 30.884 | 1.1211 | 3 | 0 |
32,679 | 3.42145 | 1.23451 | 0.9654 | 2.0188 | 87.12 | -0.1955 | 0.0528 | 0.2482 | 1,262.0584 | 0.17276 | -366.021772 | -366.013422 | -366.012477 | -366.055299 | 31.607 | CCC1CN2C=CC=C12 | CCC1Cn2cccc21 | false | CCC1CC2CCCC12 | c1cc2n(c1)CC2 | 121.183 | 37.464 | 1.9953 | 1 | 0 |
59,516 | 3.61374 | 1.01128 | 0.88374 | 1.7006 | 86.21 | -0.2426 | 0.0806 | 0.3231 | 1,434.301 | 0.20365 | -388.271492 | -388.261609 | -388.260665 | -388.305937 | 37.567 | CC(C)C1CC2(C)OC12 | CC(C)C1CC2(C)OC12 | true | CC(C)C1CC2(C)CC12 | C1CC2OC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
88,100 | 2.33514 | 1.44915 | 1.05785 | 0.2604 | 93.01 | -0.2095 | 0.0356 | 0.245 | 1,261.786 | 0.205865 | -351.170614 | -351.161255 | -351.160311 | -351.20438 | 36.25 | CC1CC11CCC=C1C | CC1=CCCC12CC2C | false | CC1CCCC12CC2C | C1=CC2(CC1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
57,424 | 2.55603 | 1.13362 | 1.082 | 1.1113 | 82.55 | -0.2406 | 0.0635 | 0.3042 | 1,302.1429 | 0.201611 | -425.419857 | -425.408986 | -425.408042 | -425.454617 | 41.896 | CC(C)(O)C1CC1(C)O | CC(C)(O)C1CC1(C)O | true | CC(C)(C)C1CC1(C)C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
35,399 | 3.12942 | 1.68269 | 1.38885 | 2.9594 | 69.76 | -0.2507 | 0.0181 | 0.2688 | 930.3822 | 0.111359 | -420.503369 | -420.496294 | -420.49535 | -420.534828 | 27.848 | C#CC1OC2C3OC3C12 | C#CC1OC2C3OC3C12 | true | CCC1CC2C3CC3C12 | C1OC2C1C1OC21 | 122.123 | 29.645 | -0.2158 | 2 | 0 |
25,312 | 2.31396 | 1.59724 | 0.94497 | 3.9183 | 79.01 | -0.2465 | -0.0737 | 0.1728 | 1,137.268 | 0.088447 | -419.43516 | -419.427529 | -419.426585 | -419.467565 | 28.004 | O=CC1=C(C=CO1)C#C | C#Cc1ccoc1C=O | false | CCC1CCCC1CC | c1ccoc1 | 120.107 | 32.0305 | 1.0734 | 2 | 0 |
51,754 | 2.79487 | 1.01435 | 0.80492 | 2.9665 | 69.63 | -0.2678 | -0.0428 | 0.225 | 1,358.3062 | 0.122749 | -437.875428 | -437.866494 | -437.86555 | -437.910943 | 30.335 | O=CCC1COC1C#N | N#CC1OCC1CC=O | false | CCCC1CCC1CC | C1COC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
32,027 | 2.89617 | 1.36076 | 0.93301 | 6.6092 | 79.74 | -0.1982 | -0.0356 | 0.1626 | 1,200.9968 | 0.126092 | -434.120653 | -434.112457 | -434.111513 | -434.153664 | 30.346 | CNC1=CN=CC(=O)N1 | CNc1cncc(=O)[nH]1 | false | CCC1CCCC(C)C1 | O=c1cncc[nH]1 | 125.131 | 34.4044 | -0.1884 | 3 | 2 |
64,136 | 3.36879 | 1.10143 | 1.05144 | 0.5925 | 77.66 | -0.2547 | 0.0298 | 0.2845 | 1,239.346 | 0.156334 | -423.002673 | -422.993248 | -422.992304 | -423.037261 | 35.271 | CC1(C)OCC(O1)C#C | C#CC1COC(C)(C)O1 | false | CCC1CCC(C)(C)C1 | C1COCO1 | 126.155 | 33.737 | 0.7711 | 2 | 0 |
52,704 | 2.98156 | 0.65412 | 0.60575 | 0.0694 | 99.05 | -0.2382 | 0.0614 | 0.2996 | 2,030.0529 | 0.225679 | -352.350002 | -352.337847 | -352.336903 | -352.389283 | 42.816 | CC#CC(C)CC(C)C | CC#CC(C)CC(C)C | true | CCCC(C)CC(C)C | 124.227 | 42.069 | 2.6919 | 0 | 0 | |
14,084 | 3.81018 | 1.68226 | 1.41954 | 4.9153 | 62.51 | -0.2525 | -0.0031 | 0.2494 | 898.7029 | 0.118414 | -399.783864 | -399.776532 | -399.775587 | -399.81549 | 26.741 | CN1CC11COC1=O | CN1CC12COC2=O | false | CC1CCC12CC2C | O=C1OCC12CN2 | 113.116 | 26.32 | -0.7726 | 3 | 0 |
113,719 | 3.17888 | 0.85132 | 0.7524 | 4.2771 | 87.33 | -0.2868 | 0.0388 | 0.3256 | 1,597.708 | 0.193095 | -367.226452 | -367.216102 | -367.215157 | -367.262436 | 37.471 | CCC1CC1C(C)C#N | CCC1CC1C(C)C#N | true | CCC(C)C1CC1CC | C1CC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
97,893 | 3.80507 | 0.63108 | 0.62429 | 1.4099 | 84.69 | -0.2401 | 0.036 | 0.276 | 1,899.6585 | 0.17788 | -424.19505 | -424.18349 | -424.182546 | -424.233417 | 40.796 | CC(C)(O)CC#CCO | CC(C)(O)CC#CCO | true | CCCCCC(C)(C)C | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
126,000 | 2.8009 | 1.53149 | 1.05522 | 4.8577 | 76.65 | -0.2051 | 0.0143 | 0.2194 | 1,128.6783 | 0.137979 | -414.150459 | -414.142389 | -414.141445 | -414.183174 | 30.153 | CC1CN2N=NC(N)=C12 | CC1Cn2nnc(N)c21 | false | CC1CCC2CC(C)C12 | c1nnn2c1CC2 | 124.147 | 32.8494 | -0.0226 | 4 | 1 |
117,148 | 4.34773 | 0.801 | 0.68515 | 2.9176 | 77.66 | -0.2496 | -0.0137 | 0.236 | 1,628.9172 | 0.157164 | -456.356408 | -456.345924 | -456.34498 | -456.393419 | 35.43 | COCC(=O)N(C)C=N | COCC(=O)N(C)C=N | true | CCCC(C)C(C)CC | 130.147 | 33.4297 | -0.30173 | 3 | 1 | |
117,936 | 2.86703 | 0.74248 | 0.67711 | 3.3131 | 87.93 | -0.2384 | 0.0398 | 0.2782 | 1,836.4352 | 0.215463 | -405.597141 | -405.585339 | -405.584395 | -405.635799 | 40.943 | CCCC(C)C(=O)NC | CCCC(C)C(=O)NC | true | CCCC(C)C(C)CC | 129.203 | 38.1387 | 1.1686 | 1 | 1 | |
97,947 | 4.92585 | 0.5716 | 0.55134 | 2.0387 | 80.96 | -0.2446 | 0.0296 | 0.2742 | 2,001.421 | 0.157662 | -422.961229 | -422.951124 | -422.95018 | -422.999941 | 34.04 | OCC#CCC1COC1 | OCC#CCC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 126.155 | 33.7878 | 0.0186 | 2 | 1 |
88,675 | 3.18387 | 0.9588 | 0.86997 | 3.0197 | 80.14 | -0.2476 | 0.0755 | 0.3232 | 1,436.9382 | 0.179569 | -424.195523 | -424.185514 | -424.18457 | -424.230659 | 37.276 | CC1(C)OC1C1CC1O | CC1(C)OC1C1CC1O | true | CC1CC1C1CC1(C)C | C1CC1C1CO1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
32,164 | 3.55439 | 1.14422 | 0.8709 | 1.169 | 80.17 | -0.2063 | -0.0073 | 0.199 | 1,283.6015 | 0.137812 | -418.070712 | -418.062313 | -418.061368 | -418.10399 | 31.706 | NC1=NC(CO)=CC=C1 | Nc1cccc(CO)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 124.143 | 34.5722 | 0.1561 | 3 | 2 |
131,503 | 3.73821 | 1.32488 | 1.12901 | 1.6186 | 73.84 | -0.2298 | 0.0192 | 0.249 | 1,076.5455 | 0.13991 | -418.029837 | -418.02267 | -418.021726 | -418.061459 | 28.403 | OC1CC2=C(C1)C=NN2 | OC1Cc2cn[nH]c2C1 | false | CC1CC2CCCC2C1 | c1n[nH]c2c1CCC2 | 124.143 | 32.0025 | -0.1308 | 2 | 2 |
55,732 | 2.89898 | 1.14035 | 0.93644 | 6.1094 | 73.4 | -0.2397 | -0.009 | 0.2307 | 1,269.45 | 0.14561 | -439.121735 | -439.112027 | -439.111083 | -439.157235 | 34.594 | NC(=O)CC1(CC1)C=O | NC(=O)CC1(C=O)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 127.143 | 31.5424 | -0.1591 | 2 | 1 |
64,984 | 3.34839 | 1.08211 | 0.8997 | 4.7584 | 76.76 | -0.2342 | -0.0122 | 0.222 | 1,315.2297 | 0.147621 | -435.273478 | -435.2642 | -435.263256 | -435.308002 | 33.453 | CC1(CN1)C(=O)NC=N | CC1(C(=O)NC=N)CN1 | false | CCCC(C)C1(C)CC1 | C1CN1 | 127.147 | 33.3341 | -0.92843 | 3 | 3 |
84,572 | 3.26873 | 1.52829 | 1.31239 | 0.9841 | 75.46 | -0.2299 | -0.0049 | 0.225 | 999.0709 | 0.149749 | -401.899468 | -401.892361 | -401.891417 | -401.930775 | 29.028 | OC1C=CC2C1C1CN21 | OC1C=CC2C1C1CN21 | true | CC1CCC2C3CC3C12 | C1=CC2C(C1)C1CN21 | 123.155 | 32.9188 | -0.4003 | 2 | 1 |
74,524 | 4.22553 | 1.12004 | 1.02373 | 3.2715 | 69.96 | -0.2281 | 0.049 | 0.2771 | 1,172.3201 | 0.137421 | -455.144056 | -455.136025 | -455.135081 | -455.177504 | 29.842 | NC1=NC2(COC2)CO1 | NC1=NC2(COC2)CO1 | true | CC1CCC2(CCC2)C1 | C1=NC2(CO1)COC2 | 128.131 | 31.1244 | -0.8997 | 4 | 1 |
27,145 | 2.78741 | 1.40552 | 0.98969 | 0.836 | 83.04 | -0.2012 | 0.038 | 0.2392 | 1,203.9633 | 0.161248 | -382.082643 | -382.074019 | -382.073075 | -382.116519 | 32.23 | CC1=C(NC=C1)C1CN1 | Cc1cc[nH]c1C1CN1 | false | CC1CCCC1C1CC1 | c1c[nH]c(C2CN2)c1 | 122.171 | 36.2734 | 0.96742 | 1 | 2 |
118,237 | 3.75203 | 0.62278 | 0.58568 | 1.5936 | 90.29 | -0.2616 | 0.0835 | 0.3452 | 2,029.534 | 0.227149 | -389.480448 | -389.46944 | -389.468496 | -389.51765 | 39.667 | CCCC(C)CC1CO1 | CCCC(C)CC1CO1 | true | CCCC(C)CC1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
131,335 | 3.68708 | 1.74463 | 1.18427 | 5.0936 | 60.48 | -0.2253 | -0.0116 | 0.2137 | 919.3804 | 0.080058 | -468.807328 | -468.801086 | -468.800142 | -468.837897 | 24.213 | OC1=NN=C2OC=CN12 | Oc1nnc2occn12 | false | CC1CCC2CCCC12 | c1cn2cnnc2o1 | 125.087 | 26.9178 | 0.0279 | 5 | 1 |
43,842 | 3.07807 | 1.59469 | 1.21792 | 4.334 | 65.92 | -0.2636 | -0.0147 | 0.2489 | 997.6332 | 0.112521 | -457.760538 | -457.753533 | -457.752589 | -457.79205 | 27.265 | O=C1OC2(CC2)C2OC12 | O=C1OC2(CC2)C2OC12 | true | CC1CC2(CC2)C2CC12 | O=C1OC2(CC2)C2OC12 | 126.111 | 26.718 | -0.1568 | 3 | 0 |
133,336 | 2.38093 | 1.88647 | 1.05363 | 2.0404 | 63.08 | -0.2284 | -0.0715 | 0.1569 | 999.6045 | 0.076852 | -513.894877 | -513.887557 | -513.886613 | -513.926659 | 27.404 | NC1=C(F)ON=CC1=O | Nc1c(F)oncc1=O | false | CC1CCCC(C)C1C | O=c1cconc1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
77,832 | 2.36638 | 1.4817 | 1.34059 | 3.2507 | 68.62 | -0.237 | -0.0123 | 0.2248 | 1,036.0865 | 0.135111 | -458.972248 | -458.963911 | -458.962967 | -459.004905 | 32.113 | OC1C2C(=O)CCC12O | O=C1CCC2(O)C(O)C12 | false | CC1CCC2(C)C(C)C12 | O=C1CCC2CC12 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
119,420 | 3.27773 | 0.93322 | 0.84628 | 1.9345 | 79.95 | -0.2256 | 0.0732 | 0.2988 | 1,475.0747 | 0.180568 | -424.185515 | -424.175874 | -424.174929 | -424.220361 | 35.931 | CCCC12CC1(O)CO2 | CCCC12CC1(O)CO2 | true | CCCC12CCC1(C)C2 | C1OC2CC12 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
51,169 | 4.32508 | 1.02257 | 0.93925 | 2.3786 | 74.17 | -0.2624 | 0.0172 | 0.2796 | 1,267.3824 | 0.148122 | -439.065584 | -439.057461 | -439.056517 | -439.098775 | 30.403 | N=COC12CC1COC2 | N=COC12COCC1C2 | false | CCCC12CCCC1C2 | C1OCC2CC12 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
28,476 | 3.17342 | 1.41828 | 0.98664 | 3.2417 | 75.74 | -0.2221 | -0.011 | 0.2112 | 1,147.2378 | 0.126659 | -434.155691 | -434.147713 | -434.146769 | -434.187834 | 30.801 | CC1=CN=C(O)N=C1N | Cc1cnc(O)nc1N | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 125.131 | 32.8462 | 0.07282 | 4 | 2 |
83,473 | 3.34254 | 1.10077 | 0.96113 | 2.0817 | 70.71 | -0.2394 | 0.0179 | 0.2572 | 1,237.9008 | 0.135796 | -455.074302 | -455.065919 | -455.064975 | -455.107813 | 31.195 | OC1C2NCC12OC=N | N=COC12CNC1C2O | false | CCCC12CCC1C2C | C1NC2CC12 | 128.131 | 30.3972 | -1.30483 | 4 | 3 |
74,598 | 3.80539 | 1.66522 | 1.47259 | 1.4721 | 79.19 | -0.2274 | 0.009 | 0.2365 | 939.9899 | 0.149836 | -364.754611 | -364.748029 | -364.747085 | -364.78526 | 27.491 | CC1=CC2C3C4C2C1N34 | CC1=CC2C3C1N1C2C31 | false | CC1CC2C3C1C1C2C31 | C1=CC2C3C1C1C3N21 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
97,307 | 3.13967 | 0.98099 | 0.81559 | 7.5296 | 76.16 | -0.2331 | 0.0004 | 0.2336 | 1,386.7733 | 0.136013 | -455.177325 | -455.168535 | -455.167591 | -455.211248 | 32.545 | NC=[NH+]C1CC1C([O-])=O | NC=[NH+]C1CC1C(=O)[O-] | false | CCCC1CC1C(C)C | C1CC1 | 128.131 | 28.1161 | -3.8076 | 2 | 2 |
114,121 | 4.05055 | 0.88657 | 0.81863 | 0.8721 | 86.55 | -0.239 | 0.0894 | 0.3283 | 1,528.7143 | 0.20454 | -388.255281 | -388.245458 | -388.244513 | -388.290096 | 36.749 | CCC1CC2(CC12)OC | CCC1CC2(OC)CC12 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
27,599 | 3.76854 | 1.30394 | 0.96874 | 5.66 | 69.95 | -0.2778 | -0.0833 | 0.1946 | 1,097.4178 | 0.080412 | -427.922255 | -427.914965 | -427.914021 | -427.954205 | 26.277 | NC1=NC(=NC=N1)C#N | N#Cc1ncnc(N)n1 | false | CCC1CCCC(C)C1 | c1ncncn1 | 121.103 | 28.9544 | -0.67452 | 5 | 1 |
25,049 | 5.65874 | 1.0163 | 0.86156 | 3.1582 | 84.19 | -0.216 | -0.0481 | 0.168 | 1,243.6021 | 0.102394 | -399.591459 | -399.584049 | -399.583104 | -399.623331 | 28.571 | O=C1NC=C(C=C1)C#C | C#Cc1ccc(=O)[nH]c1 | false | CCC1CCC(C)CC1 | O=c1cccc[nH]1 | 119.123 | 34.9977 | 0.3562 | 1 | 1 |
90,577 | 3.73416 | 1.23621 | 1.02158 | 3.2775 | 79.93 | -0.2061 | -0.0048 | 0.2013 | 1,177.4176 | 0.148962 | -401.963973 | -401.956096 | -401.955152 | -401.996251 | 30.673 | CC1CC2C1=CNC2=O | CC1CC2C(=O)NC=C12 | false | CC1CC2C(C)CCC12 | O=C1NC=C2CCC12 | 123.155 | 33.4967 | 0.6561 | 1 | 1 |
116,978 | 5.44793 | 0.46444 | 0.44955 | 4.6315 | 81.31 | -0.2485 | 0.0217 | 0.2701 | 2,405.874 | 0.145093 | -439.060555 | -439.049843 | -439.048899 | -439.099787 | 35.036 | COCC#CCNC=O | COCC#CCNC=O | true | CCCCCCCCC | 127.143 | 33.7187 | -0.6178 | 2 | 1 | |
36,221 | 3.55894 | 1.076 | 0.95699 | 1.1368 | 83.26 | -0.2317 | 0.0131 | 0.2449 | 1,269.6817 | 0.147959 | -364.760057 | -364.751906 | -364.750962 | -364.793162 | 31.532 | C#CCC1=CCC2NC12 | C#CCC1=CCC2NC12 | true | CCCC1CCC2CC12 | C1=CC2NC2C1 | 119.167 | 36.8617 | 0.6802 | 1 | 1 |
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