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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
71,311 | 3.37923 | 1.51327 | 1.20757 | 4.3458 | 77.58 | -0.2531 | 0.0081 | 0.2612 | 1,026.4611 | 0.136129 | -380.791297 | -380.783736 | -380.782792 | -380.823101 | 29.447 | CC12CC3C1C(C#N)N23 | CC12CC3C1C(C#N)N32 | false | CCC1C2C3CC2(C)C13 | C1C2C3CN2C13 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
51,097 | 4.27576 | 1.04899 | 1.00847 | 3.023 | 72.38 | -0.2432 | 0.0014 | 0.2446 | 1,208.6135 | 0.149 | -439.06828 | -439.060587 | -439.059643 | -439.101649 | 29.154 | O=COC12CN(C1)CC2 | O=COC12CCN(C1)C2 | false | CCCC12CCC(C1)C2 | C1CN2CC1C2 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
131,551 | 3.1159 | 1.58116 | 1.09688 | 2.7165 | 67.07 | -0.2287 | -0.0084 | 0.2203 | 1,030.4949 | 0.115182 | -453.923926 | -453.916852 | -453.915908 | -453.955548 | 27.402 | OC1CNC2=NOC=C12 | OC1CNc2nocc21 | false | CC1CCC2CCCC12 | c1onc2c1CCN2 | 126.115 | 29.9525 | 0.1335 | 4 | 2 |
41,866 | 3.18171 | 1.45937 | 1.06049 | 0.1471 | 89.91 | -0.2233 | 0.0294 | 0.2526 | 1,167.8181 | 0.185946 | -349.991554 | -349.983907 | -349.982963 | -350.023879 | 30.684 | C1CC2CC=CCC2=C1 | C1=CCC2CCC=C2C1 | false | C1CCC2CCCC2C1 | C1=CCC2CCC=C2C1 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
94,821 | 3.77732 | 1.11228 | 0.96994 | 1.9228 | 86.11 | -0.2406 | 0.0089 | 0.2495 | 1,290.9325 | 0.18335 | -387.095823 | -387.087432 | -387.086488 | -387.128649 | 33.233 | CC1CCC2(CO2)C=C1 | CC1C=CC2(CC1)CO2 | false | CC1CCC2(CC1)CC2 | C1=CC2(CCC1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
36,173 | 3.67295 | 1.22215 | 1.10797 | 3.5076 | 72.39 | -0.2495 | 0.0297 | 0.2792 | 1,097.4132 | 0.124277 | -400.667675 | -400.66036 | -400.659416 | -400.700013 | 27.94 | N#CCC12CC3C1OC23 | N#CCC12CC3C1OC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 121.139 | 29.431 | 0.68738 | 2 | 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 |
108,561 | 3.16687 | 1.36746 | 1.19156 | 1.6785 | 81.04 | -0.2525 | 0.0805 | 0.333 | 1,120.4694 | 0.184916 | -387.069934 | -387.062102 | -387.061158 | -387.102078 | 31.73 | OCC12CCC3CC1C23 | OCC12CCC3CC1C32 | false | CCC12CCC3CC1C32 | C1CC2C3CC1C23 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
124,853 | 3.58085 | 1.13691 | 1.0496 | 3.2568 | 76.8 | -0.2512 | -0.0093 | 0.2419 | 1,198.7475 | 0.147981 | -401.932638 | -401.924541 | -401.923596 | -401.966035 | 30.638 | CC1(CC1)C1=CON=C1 | CC1(c2cnoc2)CC1 | false | CC1(C2CCCC2)CC1 | c1nocc1C1CC1 | 123.155 | 33.089 | 1.7261 | 2 | 0 |
13,971 | 5.70456 | 1.11452 | 1.03032 | 1.8227 | 76.78 | -0.2199 | 0.0248 | 0.2447 | 1,179.2062 | 0.129139 | -346.535435 | -346.527391 | -346.526447 | -346.569475 | 28.651 | CC#CC12CC1CO2 | CC#CC12CC1CO2 | true | CCCC12CCC1C2 | C1OC2CC12 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
23,908 | 4.58853 | 0.9657 | 0.94425 | 2.8113 | 51.84 | -0.2742 | 0.0743 | 0.3485 | 1,239.3326 | 0.113487 | -531.303127 | -531.294457 | -531.293513 | -531.337752 | 29.387 | CCOCC(F)(F)F | CCOCC(F)(F)F | true | CCCCC(C)(C)C | 128.093 | 22.548 | 1.5852 | 1 | 0 | |
75,445 | 2.4693 | 1.31793 | 0.92883 | 3.7462 | 83.67 | -0.2382 | 0.0189 | 0.257 | 1,291.0721 | 0.172181 | -403.198274 | -403.189519 | -403.188575 | -403.231965 | 32.77 | CC1=CCCN(C1)C=O | CC1=CCCN(C=O)C1 | false | CCC1CCCC(C)C1 | C1=CCNCC1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
84,611 | 2.55935 | 1.58418 | 1.24551 | 4.7362 | 74.56 | -0.2574 | -0.0146 | 0.2428 | 1,025.0372 | 0.12501 | -400.752693 | -400.744823 | -400.743879 | -400.784998 | 30.011 | OC1C=CC2CC12C#N | N#CC12CC1C=CC2O | false | CCC12CC1CCC2C | C1=CC2CC2C1 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
58,425 | 1.95509 | 1.32517 | 1.1823 | 2.2178 | 81.66 | -0.2468 | 0.0633 | 0.3102 | 1,262.4498 | 0.202691 | -425.417164 | -425.406175 | -425.40523 | -425.45247 | 41.148 | CC(O)C1(O)C(C)C1C | CC(O)C1(O)C(C)C1C | true | CC(C)C1(C)C(C)C1C | C1CC1 | 130.187 | 34.9586 | 0.3841 | 2 | 2 |
39,879 | 3.91489 | 1.49481 | 1.38434 | 1.6467 | 78.3 | -0.2374 | 0.0917 | 0.3292 | 986.583 | 0.161599 | -385.827822 | -385.821266 | -385.820322 | -385.858455 | 28.036 | C1CC11C2CC3OC2C13 | C1C2OC3C1C1(CC1)C23 | false | C1C2CC3C1C2C31CC1 | C1C2OC3C1C1(CC1)C23 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
4,142 | 4.6301 | 1.51494 | 1.32155 | 0.8502 | 70.7 | -0.2398 | 0.0106 | 0.2505 | 948.1058 | 0.143335 | -363.826812 | -363.819738 | -363.818794 | -363.858035 | 27.855 | ON=C1CC2CC2C1 | ON=C1CC2CC2C1 | true | CCC1CC2CC2C1 | N=C1CC2CC2C1 | 111.144 | 30.0525 | 1.2465 | 2 | 1 |
126,240 | 2.12531 | 1.40322 | 0.90701 | 2.7627 | 83.23 | -0.1845 | 0.0291 | 0.2135 | 1,336.0369 | 0.172391 | -399.345056 | -399.335486 | -399.334541 | -399.380398 | 34.583 | CCC1=C(NC)C=NN1 | CCc1[nH]ncc1NC | false | CCC1CCCC1CC | c1cn[nH]c1 | 125.175 | 37.5124 | 1.0138 | 2 | 2 |
65,918 | 2.80453 | 1.28059 | 1.09673 | 1.5333 | 84.98 | -0.2402 | 0.0808 | 0.321 | 1,240.3786 | 0.205875 | -388.271245 | -388.262085 | -388.261141 | -388.305305 | 35.038 | CC1(CCO1)C1CCC1 | CC1(C2CCC2)CCO1 | false | CC1(C2CCC2)CCC1 | C1CC(C2CCO2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
24,208 | 4.01997 | 1.61782 | 1.39989 | 2.2825 | 82.46 | -0.1875 | 0.047 | 0.2346 | 953.8841 | 0.151961 | -364.812442 | -364.806085 | -364.80514 | -364.843583 | 26.683 | C1C2CC1C1=CC=CN21 | c1cc2n(c1)C1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1cc2n(c1)C1CC2C1 | 119.167 | 35.444 | 1.9202 | 1 | 0 |
128,942 | 7.39265 | 0.75082 | 0.69245 | 4.1331 | 69.07 | -0.246 | -0.0158 | 0.2302 | 1,493.2296 | 0.102068 | -432.857999 | -432.850107 | -432.849163 | -432.891887 | 27.743 | N#CCNC1=NOC=C1 | N#CCNc1ccon1 | false | CCCCC1CCCC1 | c1cnoc1 | 123.115 | 30.6057 | 0.61008 | 4 | 1 |
4,891 | 5.42476 | 1.40952 | 1.18049 | 3.3441 | 61.37 | -0.194 | 0.037 | 0.231 | 980.811 | 0.107064 | -415.860987 | -415.853364 | -415.85242 | -415.893383 | 27.329 | COC1=COC(=N)N1 | COc1coc(=N)[nH]1 | false | CCC1CCC(C)C1 | N=c1[nH]cco1 | 114.104 | 25.4654 | 0.09577 | 3 | 2 |
119,984 | 1.96501 | 1.10041 | 0.84919 | 0.9983 | 90.32 | -0.2325 | 0.0801 | 0.3125 | 1,557.0679 | 0.226637 | -389.480055 | -389.468777 | -389.467832 | -389.517147 | 40.493 | CCOC1C(C)C1CC | CCOC1C(C)C1CC | true | CCCC1C(C)C1CC | C1CC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
76,519 | 2.96927 | 1.20624 | 1.19607 | 1.9062 | 76.44 | -0.227 | 0.0318 | 0.2588 | 1,144.831 | 0.159369 | -423.009551 | -423.001144 | -423.0002 | -423.042546 | 32.761 | OC1C(O)C11CC=CC1 | OC1C(O)C12CC=CC2 | false | CC1C(C)C12CCCC2 | C1=CCC2(C1)CC2 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
30,757 | 3.09898 | 1.17622 | 0.88776 | 2.0593 | 72.74 | -0.1867 | 0.0378 | 0.2245 | 1,264.1492 | 0.136182 | -455.159084 | -455.149449 | -455.148504 | -455.193587 | 34.911 | NC1=C(CO)NC=C1O | Nc1c(O)c[nH]c1CO | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 128.131 | 32.7927 | -0.2052 | 3 | 4 |
43,391 | 2.52387 | 1.65368 | 1.01532 | 6.3883 | 77.42 | -0.2413 | -0.0878 | 0.1534 | 1,104.8309 | 0.11321 | -420.657433 | -420.649749 | -420.648805 | -420.691029 | 28.169 | O=C1C=CCC=CC1=O | O=C1C=CCC=CC1=O | true | CC1CCCCCC1C | O=C1C=CCC=CC1=O | 122.123 | 32.911 | 0.6407 | 2 | 0 |
42,636 | 2.77746 | 1.77628 | 1.30696 | 5.9927 | 67.35 | -0.2527 | -0.0285 | 0.2242 | 927.0972 | 0.089889 | -415.553512 | -415.546726 | -415.545782 | -415.584821 | 26.018 | O=C1C2C3NC1(C#N)C23 | N#CC12NC3C(C1=O)C32 | false | CCC12CC3C(C1C)C32 | O=C1C2NC3C1C23 | 120.111 | 27.2547 | -0.95072 | 3 | 1 |
95,531 | 2.26359 | 1.62913 | 1.16139 | 4.5557 | 77.76 | -0.2647 | -0.0056 | 0.2591 | 1,103.9367 | 0.148293 | -401.97156 | -401.963188 | -401.962244 | -402.004534 | 31.486 | CC1OCC=CC1C#N | CC1OCC=CC1C#N | true | CCC1CCCCC1C | C1=CCOCC1 | 123.155 | 33.657 | 1.10108 | 2 | 0 |
75,611 | 1.76403 | 1.71588 | 1.13108 | 2.789 | 85.73 | -0.2307 | -0.0094 | 0.2213 | 1,234.0097 | 0.202443 | -388.318841 | -388.308167 | -388.307223 | -388.353864 | 39.675 | CC1C(=O)C(C)C1(C)C | CC1C(=O)C(C)C1(C)C | true | CC1C(C)C(C)(C)C1C | O=C1CCC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
56,563 | 2.83206 | 1.17416 | 0.87061 | 6.1104 | 71.15 | -0.2367 | 0.0058 | 0.2425 | 1,273.2458 | 0.135179 | -455.131574 | -455.122029 | -455.121085 | -455.165935 | 35.243 | NC(C([NH3+])C#C)C([O-])=O | C#CC([NH3+])C(N)C(=O)[O-] | false | CCC(C)C(C)C(C)C | 128.131 | 28.4915 | -3.6927 | 3 | 2 | |
31,052 | 2.30848 | 1.42286 | 0.90001 | 2.6567 | 73.36 | -0.1624 | 0.0614 | 0.2238 | 1,260.2204 | 0.137303 | -451.35283 | -451.343572 | -451.342628 | -451.386697 | 34.12 | CNC1=C(N)NC(O)=N1 | CNc1nc(O)[nH]c1N | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 128.135 | 34.2116 | -0.2608 | 4 | 4 |
95,596 | 2.29903 | 1.70173 | 1.02005 | 4.9798 | 74.52 | -0.2522 | -0.0607 | 0.1915 | 1,151.8096 | 0.147811 | -439.116604 | -439.108018 | -439.107074 | -439.150729 | 31.692 | CC1CCOC(=N)C1=O | CC1CCOC(=N)C1=O | true | CC1CCCC(C)C1C | N=C1OCCCC1=O | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
52,877 | 2.91913 | 0.97835 | 0.8097 | 1.8119 | 85.46 | -0.2314 | 0.0504 | 0.2817 | 1,473.5639 | 0.15717 | -385.831536 | -385.821832 | -385.820888 | -385.868365 | 34.44 | CC#CC1(CC1)C1CO1 | CC#CC1(C2CO2)CC1 | false | CCCC1(C2CC2)CC1 | C1CC1C1CO1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
32,489 | 6.73897 | 0.85743 | 0.76436 | 4.5187 | 75.04 | -0.231 | -0.0583 | 0.1726 | 1,412.1854 | 0.111959 | -457.787075 | -457.778952 | -457.778008 | -457.820181 | 29.086 | COC1=COC(C=O)=C1 | COc1coc(C=O)c1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 126.111 | 30.6475 | 1.1007 | 3 | 0 |
67,157 | 2.47099 | 1.72733 | 1.58548 | 4.3246 | 68.18 | -0.222 | -0.0221 | 0.1999 | 922.3798 | 0.124852 | -437.830556 | -437.823372 | -437.822427 | -437.86193 | 28.673 | OC12C3CC1C(=O)C2N3 | O=C1C2CC3NC1C32O | false | CC1C2CC3CC1C32C | O=C1C2CC3NC1C32 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
24,034 | 4.32278 | 1.04687 | 0.86015 | 3.8719 | 82.12 | -0.2572 | -0.0155 | 0.2416 | 1,279.9184 | 0.126888 | -363.69794 | -363.690373 | -363.689428 | -363.731488 | 28.27 | N#CCC1=CC=CC=C1 | N#CCc1ccccc1 | false | CCCC1CCCCC1 | c1ccccc1 | 117.151 | 35.759 | 1.75268 | 1 | 0 |
19,759 | 3.6964 | 2.27158 | 2.20012 | 0.7266 | 61.87 | -0.2286 | 0.0685 | 0.2971 | 708.0457 | 0.13334 | -383.729424 | -383.723567 | -383.722623 | -383.759014 | 24.429 | OC1C2C3CC1OC23 | OC1C2CC3C(O2)C13 | false | CC1C2CC3C(C2)C13 | C1C2CC3C1C3O2 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
52,565 | 3.81676 | 0.66712 | 0.59996 | 4.9075 | 78.86 | -0.2707 | -0.0358 | 0.2349 | 1,808.5994 | 0.110653 | -416.822625 | -416.812522 | -416.811578 | -416.860937 | 33.053 | CC#CC(=O)NCC#N | CC#CC(=O)NCC#N | true | CCCCC(C)CCC | 122.127 | 32.0727 | -0.35052 | 2 | 1 | |
108,576 | 2.30491 | 1.31161 | 1.1344 | 0.0986 | 92.12 | -0.2482 | 0.0796 | 0.3277 | 1,290.3124 | 0.230089 | -352.369793 | -352.360057 | -352.359113 | -352.404099 | 37.419 | CCC12CCCC1C2C | CCC12CCCC1C2C | true | CCC12CCCC1C2C | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
91,616 | 2.31691 | 2.07292 | 1.49288 | 3.8615 | 64.38 | -0.2629 | 0.0199 | 0.2827 | 909.674 | 0.126319 | -475.031926 | -475.024869 | -475.023925 | -475.063368 | 27.851 | OC1CC2OC1C(=N)O2 | N=C1OC2CC(O)C1O2 | false | CC1CC2CC(C)C1C2 | N=C1OC2CCC1O2 | 129.115 | 28.0965 | -0.53023 | 4 | 2 |
3,798 | 7.76491 | 2.18361 | 1.72296 | 2.2807 | 52.79 | -0.2298 | 0.0072 | 0.237 | 684.8041 | 0.090582 | -360.497612 | -360.491441 | -360.490497 | -360.527954 | 21.538 | COC1=CC=NO1 | COc1ccno1 | false | CCC1CCCC1 | c1cnoc1 | 99.089 | 23.055 | 0.6832 | 3 | 0 |
35,636 | 3.35348 | 1.3801 | 1.08415 | 4.7171 | 73.56 | -0.2618 | -0.02 | 0.2417 | 1,079.5426 | 0.126016 | -400.754858 | -400.747516 | -400.746572 | -400.78678 | 28.211 | N#CC1CC=CC2OC12 | N#CC1CC=CC2OC12 | true | CCC1CCCC2CC12 | C1=CC2OC2CC1 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
104,837 | 1.90842 | 1.53436 | 1.29019 | 1.8828 | 71.22 | -0.2481 | -0.0328 | 0.2153 | 1,114.9263 | 0.157524 | -460.161308 | -460.151703 | -460.150758 | -460.195942 | 35.035 | OCC1(CO)CCC1=O | O=C1CCC1(CO)CO | false | CCC1(CC)CCC1C | O=C1CCC1 | 130.143 | 30.8456 | -0.6797 | 3 | 2 |
106,902 | 2.95138 | 1.30671 | 1.08754 | 2.3885 | 69.77 | -0.2352 | -0.0202 | 0.215 | 1,136.1752 | 0.133434 | -458.929509 | -458.920456 | -458.919511 | -458.963578 | 32.661 | COC12CC1C(=O)C2O | COC12CC1C(=O)C2O | true | CCC12CC1C(C)C2C | O=C1CC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
66,143 | 3.9664 | 0.77533 | 0.74413 | 0.9179 | 87.02 | -0.2425 | 0.0906 | 0.3331 | 1,664.8316 | 0.204053 | -388.257417 | -388.24752 | -388.246576 | -388.293063 | 37.166 | CC1(CC1)OCC1CC1 | CC1(OCC2CC2)CC1 | false | CC1(CCC2CC2)CC1 | C1CC1COC1CC1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
53,316 | 4.99243 | 0.79002 | 0.75455 | 1.3399 | 85.01 | -0.2377 | 0.0572 | 0.2949 | 1,559.3893 | 0.157482 | -385.833949 | -385.824429 | -385.823484 | -385.869387 | 34.696 | CC#CC1CC2(O)CC12 | CC#CC1CC2(O)CC12 | true | CCCC1CC2(C)CC12 | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
117,431 | 5.10758 | 0.63198 | 0.56841 | 2.2987 | 77.7 | -0.2567 | 0.0198 | 0.2765 | 1,902.4906 | 0.143744 | -439.026282 | -439.015862 | -439.014918 | -439.063158 | 35.537 | COCC(=N)OCC#C | C#CCOC(=N)COC | false | CCCCC(C)CCC | 127.143 | 34.3877 | 0.25987 | 3 | 1 | |
115,494 | 2.57782 | 1.14607 | 0.8351 | 2.7236 | 69.54 | -0.2583 | 0.0078 | 0.2661 | 1,351.7233 | 0.147692 | -476.230528 | -476.221323 | -476.220379 | -476.265403 | 32.547 | OCC1COC(CO)=N1 | OCC1=NC(CO)CO1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 131.131 | 31.3466 | -1.2317 | 4 | 2 |
6,990 | 2.42257 | 2.20947 | 1.57773 | 1.9488 | 70.2 | -0.2448 | 0.0707 | 0.3155 | 922.9974 | 0.176235 | -386.153302 | -386.144538 | -386.143593 | -386.18651 | 33.08 | CC1OCCC1(C)O | CC1OCCC1(C)O | true | CC1CCCC1(C)C | C1CCOC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
9,537 | 2.89882 | 1.93119 | 1.53155 | 2.2531 | 60.92 | -0.234 | -0.0377 | 0.1963 | 876.3436 | 0.128937 | -420.8768 | -420.868642 | -420.867698 | -420.910148 | 29.827 | OCC1(O)CCC1=O | O=C1CCC1(O)CO | false | CCC1(C)CCC1C | O=C1CCC1 | 116.116 | 26.2766 | -0.9273 | 3 | 2 |
65,691 | 2.59142 | 1.18732 | 1.04024 | 3.796 | 79.94 | -0.2399 | 0.022 | 0.2619 | 1,225.2385 | 0.145127 | -401.93001 | -401.920409 | -401.919465 | -401.964527 | 35.384 | CC1(CC1C#C)NC=O | C#CC1CC1(C)NC=O | false | CCCC1(C)CC1CC | C1CC1 | 123.155 | 34.5447 | 0.1442 | 1 | 1 |
41,958 | 2.31394 | 1.965 | 1.66111 | 2.0136 | 73.83 | -0.2124 | 0.0656 | 0.278 | 938.9934 | 0.175601 | -440.27574 | -440.268754 | -440.26781 | -440.306746 | 28.876 | C1OCC2COCC1N2 | C1OCC2COCC1N2 | true | C1CC2CCCC(C1)C2 | C1OCC2COCC1N2 | 129.159 | 32.3497 | -0.6264 | 3 | 1 |
94,959 | 3.62182 | 1.35718 | 1.17122 | 4.4457 | 67.31 | -0.2661 | 0.005 | 0.271 | 1,063.9579 | 0.13701 | -458.998509 | -458.990956 | -458.990012 | -459.030662 | 28.703 | CC1OCC2C1OC2=O | CC1OCC2C(=O)OC12 | false | CC1CC2C(C)CCC12 | O=C1OC2COCC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
10,028 | 3.34071 | 1.13627 | 0.87973 | 3.4214 | 71.37 | -0.2722 | -0.0056 | 0.2666 | 1,298.7958 | 0.115789 | -362.628717 | -362.619186 | -362.618242 | -362.664746 | 31.143 | COC(C#N)C#CC | CC#CC(C#N)OC | false | CCCC(CC)CC | 109.128 | 29.86 | 0.54828 | 2 | 0 | |
118,963 | 2.38331 | 1.00924 | 0.94502 | 1.3578 | 81.93 | -0.2486 | 0.0741 | 0.3227 | 1,443.6598 | 0.203709 | -425.420696 | -425.410209 | -425.409265 | -425.455976 | 39.318 | CCCC1(O)CCC1O | CCCC1(O)CCC1O | true | CCCC1(C)CCC1C | C1CCC1 | 130.187 | 35.0986 | 0.6723 | 2 | 2 |
113,277 | 2.35899 | 1.1789 | 0.90693 | 3.0139 | 79.13 | -0.2759 | -0.0503 | 0.2255 | 1,325.2661 | 0.145855 | -401.968798 | -401.959291 | -401.958347 | -402.003393 | 33.969 | CCC1CC1(C=O)C#N | CCC1CC1(C#N)C=O | false | CCC1CC1(CC)CC | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
97,089 | 6.22818 | 0.85666 | 0.76018 | 0.6907 | 83.74 | -0.2493 | -0.0896 | 0.1597 | 1,437.9779 | 0.123366 | -437.916317 | -437.907582 | -437.906638 | -437.951578 | 30.068 | CN=C1OCC(C=O)=C1 | CN=C1C=C(C=O)CO1 | false | CCC1CCC(CC)C1 | N=C1C=CCO1 | 125.127 | 33.458 | 0.1702 | 3 | 0 |
29,266 | 5.51168 | 0.9261 | 0.84076 | 1.0526 | 81.82 | -0.1967 | 0.032 | 0.2287 | 1,387.1504 | 0.148348 | -401.968443 | -401.959983 | -401.959038 | -402.001944 | 31.42 | CC1=CNC(=C1)C1CO1 | Cc1c[nH]c(C2CO2)c1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(C2CO2)c1 | 123.155 | 34.2227 | 1.39442 | 1 | 1 |
7,601 | 2.80055 | 2.00675 | 1.42711 | 3.4763 | 62.45 | -0.2356 | -0.026 | 0.2097 | 901.2146 | 0.127371 | -420.878206 | -420.869777 | -420.868833 | -420.910774 | 31.495 | CC(=O)C1(O)CC1O | CC(=O)C1(O)CC1O | true | CC(C)C1(C)CC1C | C1CC1 | 116.116 | 26.2546 | -0.9289 | 3 | 2 |
64,497 | 3.45125 | 1.29683 | 1.15971 | 1.2685 | 83.03 | -0.2559 | 0.0718 | 0.3277 | 1,151.5639 | 0.183449 | -387.0184 | -387.010371 | -387.009427 | -387.050988 | 32.804 | OC1(C2CC2)C2CC1C2 | OC1(C2CC2)C2CC1C2 | true | CC1(C2CC2)C2CC1C2 | C1CC1C1C2CC1C2 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
63,241 | 2.26522 | 1.72299 | 1.24797 | 3.9525 | 77.59 | -0.2596 | 0.0052 | 0.2648 | 1,079.055 | 0.158546 | -423.074158 | -423.065179 | -423.064235 | -423.108469 | 33.396 | CC1(C)C=CCOC1=O | CC1(C)C=CCOC1=O | true | CC1CCCCC1(C)C | O=C1CC=CCO1 | 126.155 | 33.88 | 1.1256 | 2 | 0 |
110,873 | 2.35596 | 1.49398 | 1.1983 | 2.986 | 77.36 | -0.2455 | 0.0722 | 0.3176 | 1,142.2372 | 0.183528 | -424.212322 | -424.203659 | -424.202715 | -424.245984 | 33.472 | CC1CC2C(CO)C2O1 | CC1CC2C(CO)C2O1 | true | CCC1C2CC(C)CC12 | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
72,128 | 2.14025 | 1.93015 | 1.74232 | 1.1292 | 81.56 | -0.2476 | 0.0791 | 0.3267 | 970.2878 | 0.183778 | -387.066538 | -387.058679 | -387.057735 | -387.098085 | 32.674 | CC12CC3CC1CC23O | CC12CC3CC1CC32O | false | CC12CC3CC1CC32C | C1C2CC3C1CC23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
97,790 | 3.58434 | 0.71589 | 0.63557 | 3.6607 | 84.49 | -0.2466 | -0.0013 | 0.2453 | 1,781.369 | 0.145805 | -401.917416 | -401.907597 | -401.906653 | -401.954269 | 33.755 | CCC#CC1CN1C=O | CCC#CC1CN1C=O | true | CCCCC1CC1CC | C1CN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
68,424 | 2.61988 | 1.65751 | 1.27286 | 4.5562 | 75.43 | -0.2673 | 0.0137 | 0.2811 | 1,027.2703 | 0.148515 | -401.944801 | -401.937041 | -401.936097 | -401.976825 | 30.471 | CC12CC(C1)OC2C#N | CC12CC(C1)OC2C#N | true | CCC1CC2CC1(C)C2 | C1OC2CC1C2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
70,621 | 2.33503 | 1.84037 | 1.28669 | 1.7727 | 81.54 | -0.2502 | 0.086 | 0.3362 | 1,067.7601 | 0.182979 | -387.083389 | -387.075124 | -387.07418 | -387.115724 | 33.227 | CC12OC1CCC21CC1 | CC12OC1CCC21CC1 | true | CC12CC1CCC21CC1 | C1CC2(CC2)C2OC12 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
122,592 | 3.71188 | 0.77272 | 0.67335 | 4.3163 | 76.28 | -0.2369 | 0.0069 | 0.2438 | 1,695.7846 | 0.170616 | -440.298447 | -440.288835 | -440.287891 | -440.334128 | 33.905 | CCCNC1COC1=O | CCCNC1COC1=O | true | CCCCC1CCC1C | O=C1CCO1 | 129.159 | 33.0407 | -0.0886 | 3 | 1 |
110,033 | 2.066 | 1.64815 | 1.04619 | 4.5926 | 75.13 | -0.2337 | 0.0107 | 0.2445 | 1,198.0429 | 0.171717 | -440.320093 | -440.310916 | -440.309972 | -440.354077 | 33.768 | CNC1C(C)COC1=O | CNC1C(=O)OCC1C | false | CCC1C(C)CCC1C | O=C1CCCO1 | 129.159 | 32.9707 | -0.2327 | 3 | 1 |
122,460 | 3.60185 | 0.69093 | 0.61473 | 3.1637 | 85.15 | -0.2555 | 0.0133 | 0.2688 | 1,851.3323 | 0.181718 | -383.259838 | -383.249801 | -383.248857 | -383.295852 | 35.743 | CCCCN1CC1C#N | CCCCN1CC1C#N | true | CCCCC1CC1CC | C1CN1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
81,483 | 3.22455 | 1.51907 | 1.4247 | 1.2878 | 73.35 | -0.2441 | 0.0698 | 0.3139 | 1,000.0178 | 0.161325 | -422.977479 | -422.970464 | -422.969519 | -423.008581 | 28.735 | CC1C2OC1C1OCC21 | CC1C2OC1C1OCC21 | true | CC1C2CC1C1CCC21 | C1C2OC1C1OCC21 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
94,374 | 2.95594 | 1.38739 | 1.21754 | 2.6543 | 78.33 | -0.2329 | 0.0761 | 0.3091 | 1,107.6592 | 0.171148 | -403.08191 | -403.073664 | -403.07272 | -403.115095 | 31.825 | CC1OCC11CC2NC12 | CC1OCC12CC1NC12 | false | CC1CCC12CC1CC12 | C1OCC12CC1NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
27,684 | 2.77848 | 1.26474 | 0.8786 | 1.7879 | 93.67 | -0.1892 | 0.0063 | 0.1955 | 1,319.7846 | 0.146298 | -364.839556 | -364.829947 | -364.829003 | -364.874034 | 35.091 | CC1=CC(C)=C(N1)C#C | C#Cc1[nH]c(C)cc1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 119.167 | 38.2017 | 1.61284 | 0 | 1 |
125,221 | 4.46017 | 1.03593 | 0.84511 | 4.5968 | 73.76 | -0.2404 | -0.0109 | 0.2295 | 1,316.1408 | 0.1255 | -434.137693 | -434.128739 | -434.127795 | -434.172174 | 31.658 | CC1=CC(=NN1)C(N)=O | Cc1cc(C(N)=O)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 125.131 | 31.8426 | -0.18298 | 2 | 2 |
66,360 | 2.33759 | 1.4917 | 1.38665 | 3.7507 | 72 | -0.2587 | 0.0212 | 0.28 | 1,053.4987 | 0.147866 | -439.095822 | -439.08739 | -439.086445 | -439.128543 | 31.91 | CC1(COCCO1)C#N | CC1(C#N)COCCO1 | false | CCC1(C)CCCCC1 | C1COCCO1 | 127.143 | 30.789 | 0.31548 | 3 | 0 |
80,539 | 2.57165 | 1.56853 | 1.30355 | 1.9048 | 72.42 | -0.2444 | -0.0111 | 0.2334 | 1,034.5878 | 0.148159 | -439.064368 | -439.056423 | -439.055479 | -439.096592 | 31.061 | CN1C2CC(O)C1C2=O | CN1C2CC(O)C1C2=O | true | CC1CC2C(C)C1C2C | O=C1C2CCC1N2 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
98,821 | 3.05433 | 1.17268 | 0.86483 | 3.0723 | 71.58 | -0.2448 | -0.0321 | 0.2127 | 1,297.7377 | 0.135875 | -455.192318 | -455.183036 | -455.182092 | -455.228045 | 32.066 | NCC(=O)N1CCC1=O | NCC(=O)N1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 128.131 | 30.3914 | -1.296 | 3 | 1 |
35,679 | 3.76604 | 1.02175 | 0.94092 | 1.8691 | 69.5 | -0.302 | -0.0021 | 0.2999 | 1,218.5979 | 0.113908 | -416.833092 | -416.824907 | -416.823963 | -416.867444 | 28.665 | N#CC1COC(C1)C#N | N#CC1COC(C#N)C1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 122.127 | 29.073 | 0.43866 | 3 | 0 |
107,615 | 2.41598 | 1.46815 | 1.08198 | 2.4559 | 81.56 | -0.2235 | 0.0646 | 0.2881 | 1,203.7843 | 0.195486 | -404.34179 | -404.332662 | -404.331718 | -404.375239 | 35.233 | CC1CCC2NC12CO | CC1CCC2NC12CO | true | CCC12CC1CCC2C | C1CC2NC2C1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
79,885 | 2.49436 | 1.71302 | 1.42196 | 1.3925 | 78.93 | -0.2156 | 0.0585 | 0.2742 | 1,029.1212 | 0.170483 | -403.060767 | -403.05245 | -403.051506 | -403.093089 | 32.516 | CN1C2C3COC3C12C | CN1C2C3COC3C21C | false | CC1C2C3CCC3C12C | C1OC2C1C1NC12 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
104,453 | 2.9928 | 1.18835 | 1.05887 | 1.6979 | 81.17 | -0.2447 | 0.0757 | 0.3204 | 1,271.031 | 0.206661 | -425.444386 | -425.435161 | -425.434216 | -425.477832 | 36.368 | CCC1(O)CCCOC1 | CCC1(O)CCCOC1 | true | CCC1(C)CCCCC1 | C1CCOCC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
69,350 | 2.64624 | 1.42301 | 1.12977 | 1.8031 | 85.37 | -0.2314 | 0.0447 | 0.2761 | 1,169.1766 | 0.16839 | -365.940615 | -365.931322 | -365.930378 | -365.973899 | 36.203 | CC12CN1C(C)(C2)C#C | C#CC1(C)CC2(C)CN12 | false | CCC1(C)CC2(C)CC12 | C1CN2CC12 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
9,359 | 7.5203 | 0.75714 | 0.70956 | 2.5996 | 70.66 | -0.2435 | 0.0342 | 0.2778 | 1,610.1742 | 0.163475 | -402.222232 | -402.212025 | -402.211081 | -402.259099 | 33.697 | CNC(=O)CCOC | CNC(=O)CCOC | true | CCCCC(C)CC | 117.148 | 30.5597 | -0.2311 | 2 | 1 | |
27,423 | 2.39572 | 1.70787 | 1.08972 | 4.8851 | 81.85 | -0.2437 | -0.0745 | 0.1692 | 1,099.1808 | 0.12494 | -400.796506 | -400.788645 | -400.787701 | -400.828999 | 29.464 | CC1=NC(=O)C=CC=C1 | Cc1ccccc(=O)n1 | false | CC1CCCCC(C)C1 | O=c1cccccn1 | 121.139 | 35.244 | 0.75022 | 2 | 0 |
123,326 | 4.14648 | 1.2796 | 1.06489 | 5.0472 | 74.87 | -0.256 | -0.0011 | 0.2548 | 1,077.9503 | 0.101866 | -395.648702 | -395.641539 | -395.640594 | -395.680722 | 26.76 | C#CC1CC2=CN=NN12 | C#CC1Cc2cnnn21 | false | CCC1CC2CCCC12 | c1nnn2c1CC2 | 119.127 | 31.596 | 0.0085 | 3 | 0 |
81,428 | 2.44572 | 2.00876 | 1.49199 | 3.6601 | 66.63 | -0.2401 | 0.05 | 0.29 | 922.7577 | 0.135176 | -458.897369 | -458.889724 | -458.888779 | -458.929109 | 30.03 | CC12OC1C1OC2C1O | CC12OC1C1OC2C1O | true | CC1C2CC1C1(C)CC21 | C1C2OC1C1OC21 | 128.127 | 27.9458 | -0.7142 | 3 | 1 |
82,643 | 2.38656 | 1.71211 | 1.34555 | 1.8397 | 71.43 | -0.2073 | 0.0632 | 0.2705 | 1,019.3938 | 0.146913 | -438.99612 | -438.987747 | -438.986803 | -439.028397 | 32.959 | CC1C2NC3C1(O)C23O | CC1C2NC3C1(O)C23O | true | CC1C2CC3C1(C)C23C | C1C2NC3C1C23 | 127.143 | 29.7753 | -1.5477 | 3 | 3 |
93,918 | 3.06161 | 1.13239 | 0.96553 | 3.4809 | 75.93 | -0.2368 | 0.0299 | 0.2667 | 1,280.4418 | 0.170852 | -440.328691 | -440.31918 | -440.318236 | -440.36362 | 34.387 | CC(=O)N1CCC(O)C1 | CC(=O)N1CCC(O)C1 | true | CC1CCC(C(C)C)C1 | C1CCNC1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
111,411 | 2.09704 | 1.38707 | 0.96343 | 2.6402 | 81.05 | -0.2382 | 0.0677 | 0.3059 | 1,305.3413 | 0.194278 | -404.296023 | -404.28658 | -404.285636 | -404.330418 | 35.547 | CCC1C2CN2C1CO | CCC1C(CO)N2CC12 | false | CCC1C(CC)C2CC12 | C1CN2CC12 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
16,210 | 3.05394 | 2.33807 | 1.52706 | 1.867 | 65.72 | -0.2377 | -0.0225 | 0.2152 | 838.5443 | 0.130588 | -383.751312 | -383.744266 | -383.743322 | -383.782621 | 26.863 | O=C1CCOC11CC1 | O=C1CCOC12CC2 | false | CC1CCCC12CC2 | O=C1CCOC12CC2 | 112.128 | 27.541 | 0.5084 | 2 | 0 |
29,705 | 2.36246 | 1.62846 | 0.97838 | 2.9158 | 76.56 | -0.1703 | 0.0494 | 0.2196 | 1,186.801 | 0.148013 | -435.313709 | -435.3041 | -435.303155 | -435.347675 | 34.887 | CN1C(N)=NC(O)=C1C | Cc1c(O)nc(N)n1C | false | CC1CC(C)C(C)C1C | c1c[nH]cn1 | 127.147 | 34.0222 | 0.01632 | 4 | 2 |
64,547 | 3.43364 | 1.23245 | 1.11443 | 2.8614 | 66.54 | -0.2743 | -0.0597 | 0.2146 | 1,088.0393 | 0.110242 | -457.767086 | -457.758902 | -457.757957 | -457.800122 | 29.645 | CC1(C=O)C2OC(=O)C12 | CC1(C=O)C2OC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1OC2CC12 | 126.111 | 27.541 | -0.2532 | 3 | 0 |
23,717 | 5.81585 | 1.51347 | 1.20095 | 0.5959 | 59.45 | -0.2326 | -0.033 | 0.1996 | 885.016 | 0.085318 | -422.691216 | -422.685236 | -422.684292 | -422.721305 | 23.195 | OC1=NC=C(F)C=C1 | Oc1ccc(F)cn1 | false | CC1CCC(C)CC1 | c1ccncc1 | 113.091 | 25.8598 | 0.9263 | 2 | 1 |
65,968 | 2.34504 | 1.45999 | 1.30175 | 2.7628 | 72.76 | -0.2379 | -0.0341 | 0.2038 | 1,076.2843 | 0.145293 | -439.044883 | -439.035943 | -439.034999 | -439.078721 | 32.883 | CC1(NCC11CO1)C=O | CC1(C=O)NCC12CO2 | false | CCC1(C)CCC12CC2 | C1NCC12CO2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
10,625 | 2.62738 | 1.80291 | 1.26975 | 4.8703 | 62.48 | -0.2889 | 0.0006 | 0.2896 | 973.4342 | 0.11684 | -399.784137 | -399.775597 | -399.774652 | -399.817429 | 29.997 | CC1OC1(CO)C#N | CC1OC1(C#N)CO | false | CCC1(CC)CC1C | C1CO1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
12,551 | 3.33368 | 1.72587 | 1.22168 | 1.2413 | 77.42 | -0.241 | 0.0199 | 0.261 | 1,031.9665 | 0.178386 | -349.007423 | -348.999494 | -348.99855 | -349.039913 | 30.363 | CC1CCOCC=C1 | CC1C=CCOCC1 | false | CC1CCCCCC1 | C1=CCOCCC1 | 112.172 | 33.74 | 1.599 | 1 | 0 |
13,606 | 4.12189 | 1.39093 | 1.1708 | 3.3255 | 70.34 | -0.2412 | 0.0502 | 0.2914 | 1,077.3048 | 0.153136 | -381.135158 | -381.126102 | -381.125158 | -381.169196 | 31.779 | CNC(=O)N1CC1C | CNC(=O)N1CC1C | true | CCC(C)C1CC1C | C1CN1 | 114.148 | 30.6237 | 0.0299 | 1 | 1 |
108,098 | 2.71638 | 1.5462 | 1.32783 | 1.846 | 67.41 | -0.2303 | 0.0525 | 0.2828 | 1,007.0871 | 0.135644 | -458.876125 | -458.868295 | -458.867351 | -458.908297 | 30.652 | OCC12CC3OC1C23O | OCC12CC3OC1C32O | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 128.127 | 27.7466 | -1.1191 | 3 | 2 |
64,444 | 2.21525 | 1.74523 | 1.27046 | 1.693 | 75.64 | -0.264 | 0.0144 | 0.2784 | 1,076.1778 | 0.171331 | -440.304248 | -440.295394 | -440.29445 | -440.337417 | 33.836 | CC1(C)COCOC1=N | CC1(C)COCOC1=N | true | CC1CCCCC1(C)C | N=C1CCOCO1 | 129.159 | 33.4117 | 0.99417 | 3 | 1 |
8,077 | 3.5219 | 2.13578 | 1.705 | 0.1782 | 79.27 | -0.2294 | 0.0245 | 0.254 | 858.1035 | 0.179164 | -311.87538 | -311.868437 | -311.867493 | -311.905747 | 29.106 | CC12CC(C1)CC=C2 | CC12C=CCC(C1)C2 | false | CC12CCCC(C1)C2 | C1=CC2CC(C1)C2 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
6,576 | 3.83864 | 1.6634 | 1.46394 | 3.0926 | 67.91 | -0.2422 | 0.0717 | 0.3139 | 933.163 | 0.150967 | -384.909452 | -384.901086 | -384.900142 | -384.941485 | 32.093 | CC12CC(C)(O)C1O2 | CC1(O)CC2(C)OC12 | false | CC1(C)CC2(C)CC12 | C1CC2OC12 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
14,245 | 3.93679 | 1.74544 | 1.56841 | 2.7776 | 69.15 | -0.2582 | 0.0269 | 0.2851 | 879.3421 | 0.143139 | -363.851686 | -363.844544 | -363.8436 | -363.883087 | 27.365 | CC1CC2C1OC2=N | CC1CC2C(=N)OC12 | false | CC1CC2C(C)CC12 | N=C1OC2CCC12 | 111.144 | 29.8707 | 1.01847 | 2 | 1 |
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