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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
40,249 | 2.77891 | 1.63499 | 1.23714 | 3.2039 | 75.43 | -0.2335 | 0.0597 | 0.2932 | 1,045.303 | 0.162301 | -419.150018 | -419.142604 | -419.141659 | -419.181775 | 29.77 | C1NC11COCC2NC12 | C1OCC2(CN2)C2NC12 | false | C1CC2CC2C2(C1)CC2 | C1OCC2(CN2)C2NC12 | 126.159 | 32.2644 | -1.301 | 3 | 2 |
32,899 | 4.27385 | 0.7794 | 0.69684 | 2.2038 | 84.45 | -0.1883 | 0.0459 | 0.2342 | 1,645.7066 | 0.170998 | -403.190122 | -403.180343 | -403.179398 | -403.225728 | 35.201 | CC1=CC=C(CCO)N1 | Cc1ccc(CCO)[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.171 | 36.3195 | 0.85792 | 1 | 2 |
126,807 | 1.99705 | 1.81507 | 1.02206 | 1.7679 | 84.98 | -0.2294 | -0.0176 | 0.2118 | 1,162.3177 | 0.136419 | -380.869139 | -380.860553 | -380.859609 | -380.903095 | 31.65 | CCN1N=CC=C1C#C | C#Cc1ccnn1CC | false | CCC1CCCC1CC | c1cn[nH]c1 | 120.155 | 35.836 | 0.8843 | 2 | 0 |
83,018 | 2.98319 | 1.33581 | 1.15 | 4.4241 | 80.57 | -0.2431 | -0.0517 | 0.1914 | 1,103.2104 | 0.136935 | -380.866318 | -380.85844 | -380.857495 | -380.898684 | 29.959 | CN1C2CC=C(C#N)C12 | CN1C2CC=C(C#N)C21 | false | CCC1CCC2C(C)C12 | C1=CC2NC2C1 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
98,785 | 4.04628 | 1.01779 | 0.82984 | 3.6206 | 81.75 | -0.2295 | 0.0106 | 0.2401 | 1,402.513 | 0.170977 | -403.195716 | -403.186504 | -403.185559 | -403.23046 | 33.274 | CCC(=O)N1CC=CC1 | CCC(=O)N1CC=CC1 | true | CCC(C)C1CCCC1 | C1=CCNC1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
115,343 | 3.26384 | 1.08387 | 0.91158 | 1.642 | 82.13 | -0.2377 | 0.0654 | 0.3032 | 1,390.4687 | 0.205137 | -425.440126 | -425.430002 | -425.429058 | -425.475154 | 37.491 | CCC1OCC(C)C1O | CCC1OCC(C)C1O | true | CCC1CCC(C)C1C | C1CCOC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
14,978 | 4.68247 | 1.51255 | 1.20912 | 2.0682 | 65.81 | -0.2516 | 0.0254 | 0.2769 | 994.5817 | 0.143259 | -401.008658 | -401.000994 | -401.00005 | -401.040955 | 27.735 | COC1CCN=CO1 | COC1CCN=CO1 | true | CCC1CCCCC1 | C1=NCCCO1 | 115.132 | 29.858 | 0.4075 | 3 | 0 |
24,187 | 2.95551 | 2.45117 | 1.50551 | 1.858 | 82.65 | -0.1777 | -0.0301 | 0.1476 | 847.0821 | 0.127921 | -363.565948 | -363.559998 | -363.559054 | -363.595879 | 25.121 | C1C2C=CC3=CC=C1N23 | C1=CC2Cc3ccc1n32 | false | C1CC2CC3CCC1C23 | C1=CC2Cc3ccc1n32 | 117.151 | 36.207 | 1.6121 | 1 | 0 |
46,734 | 2.78075 | 1.72309 | 1.36566 | 1.5845 | 73.47 | -0.2263 | -0.0274 | 0.1988 | 975.792 | 0.149546 | -401.923677 | -401.916539 | -401.915594 | -401.955502 | 28.4 | O=C1CCC2C1C1CN21 | O=C1CCC2C1C1CN21 | true | CC1CCC2C3CC3C12 | O=C1CCC2C1C1CN21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
97,234 | 3.5537 | 1.22696 | 0.95544 | 1.1183 | 79.99 | -0.2238 | 0.0022 | 0.226 | 1,230.2973 | 0.149557 | -435.280272 | -435.271693 | -435.270749 | -435.314124 | 31.123 | CN=C1NC=NCCO1 | CN=C1NC=NCCO1 | true | CCC1CCCCCC1 | N=C1NC=NCCO1 | 127.147 | 35.8057 | -0.3797 | 3 | 1 |
81,377 | 2.32644 | 1.66342 | 1.28334 | 0.4327 | 81.37 | -0.2085 | 0.0794 | 0.2878 | 1,111.9516 | 0.195622 | -404.315025 | -404.306623 | -404.305679 | -404.347385 | 33.644 | CC1C2CN1C(C)CO2 | CC1COC2CN1C2C | false | CC1CCC2CC1C2C | C1CN2CC(C2)O1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
2,725 | 8.01396 | 0.96114 | 0.90219 | 2.249 | 65.31 | -0.2596 | 0.0845 | 0.3441 | 1,311.4578 | 0.170138 | -348.047609 | -348.038588 | -348.037644 | -348.081975 | 30.883 | CCCOCCO | CCCOCCO | true | CCCCCCC | 104.149 | 28.1958 | 0.4053 | 2 | 1 | |
102,482 | 2.21486 | 1.155 | 0.85093 | 3.2333 | 77.34 | -0.2164 | 0.0179 | 0.2343 | 1,434.1046 | 0.181983 | -457.529577 | -457.519121 | -457.518176 | -457.565631 | 37.189 | CNC(CO)C(=N)OC | CNC(CO)C(=N)OC | true | CCC(C)C(CC)CC | 132.163 | 34.6692 | -0.80963 | 4 | 3 | |
36,846 | 4.33929 | 1.03104 | 0.98925 | 1.6945 | 79.46 | -0.2404 | 0.083 | 0.3234 | 1,277.6094 | 0.1715 | -403.043823 | -403.035872 | -403.034928 | -403.077284 | 30.993 | C1CC1OC12CN(C1)C2 | C1CC1OC12CN(C1)C2 | true | C1CC1CC12CC(C1)C2 | C1CC1OC12CN(C1)C2 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
108,605 | 2.63943 | 1.21425 | 0.90174 | 3.7534 | 88.1 | -0.2296 | -0.0318 | 0.1977 | 1,352.2221 | 0.181572 | -387.152842 | -387.142899 | -387.141954 | -387.188902 | 35.466 | CCC1=C(C)C(=O)CC1 | CCC1=C(C)C(=O)CC1 | true | CCC1CCC(C)C1C | O=C1C=CCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
360 | 8.85645 | 2.05431 | 1.76094 | 3.4247 | 54.61 | -0.2422 | 0.0378 | 0.28 | 725.6801 | 0.130452 | -287.732329 | -287.724552 | -287.723608 | -287.764875 | 25.744 | CCC(=O)NC | CCC(=O)NC | true | CCC(C)CC | 87.122 | 24.3577 | 0.1424 | 1 | 1 | |
53,397 | 2.48387 | 1.1004 | 0.83687 | 3.6634 | 85.25 | -0.2513 | 0.0249 | 0.2762 | 1,416.1157 | 0.146865 | -364.796767 | -364.787175 | -364.786231 | -364.833176 | 33.333 | CC#CC1CCC1C#N | CC#CC1CCC1C#N | true | CCCC1CCC1CC | C1CCC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
88,457 | 2.9816 | 1.1347 | 1.08387 | 3.2531 | 78.06 | -0.2386 | 0.0669 | 0.3055 | 1,231.252 | 0.181623 | -424.1799 | -424.170643 | -424.169699 | -424.214359 | 35.018 | CC1(COC1)C1CC1O | CC1(C2CC2O)COC1 | false | CC1CC1C1(C)CCC1 | C1CC1C1COC1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
26,764 | 3.50008 | 1.12911 | 0.86286 | 6.0417 | 82.98 | -0.2323 | -0.0346 | 0.1976 | 1,296.7003 | 0.124735 | -397.000414 | -396.991469 | -396.990524 | -397.034853 | 31.399 | CC1=C(C)N=C(N1)C#N | Cc1nc(C#N)[nH]c1C | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 121.143 | 32.7767 | 0.89822 | 2 | 1 |
132,689 | 3.17618 | 1.40881 | 0.97593 | 2.4942 | 57.17 | -0.2487 | -0.0599 | 0.1888 | 1,037.9836 | 0.065524 | -537.989197 | -537.982572 | -537.981628 | -538.020472 | 25.012 | OC1=NC=C(F)N=C1F | Oc1ncc(F)nc1F | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 132.069 | 23.6128 | 0.4604 | 3 | 1 |
132,159 | 3.18996 | 1.33333 | 0.94198 | 7.6977 | 69.37 | -0.2148 | -0.0128 | 0.202 | 1,132.4644 | 0.102087 | -478.019446 | -478.01178 | -478.010836 | -478.051421 | 29.468 | NC1=CC(=O)C(F)=CN1 | Nc1cc(=O)c(F)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 128.106 | 31.4331 | 0.0962 | 2 | 2 |
51,302 | 3.03906 | 1.08501 | 0.88094 | 4.0645 | 76.93 | -0.2453 | -0.0534 | 0.1919 | 1,309.9675 | 0.134906 | -421.879225 | -421.870537 | -421.869593 | -421.914061 | 30.668 | O=CCC1=CCCC1=O | O=CCC1=CCCC1=O | true | CCCC1CCCC1C | O=C1C=CCC1 | 124.139 | 33.005 | 0.8647 | 2 | 0 |
79,200 | 2.37166 | 1.94664 | 1.40441 | 0.8978 | 74.65 | -0.2376 | 0.0775 | 0.315 | 988.1786 | 0.159691 | -422.96827 | -422.960475 | -422.95953 | -423.000064 | 31.411 | CC1C2C3CC(O3)C12O | CC1C2C3CC(O3)C12O | true | CC1C2C3CC(C3)C12C | C1C2OC1C1CC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
91,915 | 2.3412 | 1.43891 | 1.00177 | 1.467 | 84.98 | -0.2555 | 0.0728 | 0.3284 | 1,265.7836 | 0.207381 | -388.297339 | -388.288445 | -388.287501 | -388.33043 | 35.503 | CC1CC2CC2C(O)C1 | CC1CC(O)C2CC2C1 | false | CC1CC(C)C2CC2C1 | C1CCC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
14,425 | 4.15526 | 1.78995 | 1.64033 | 1.7774 | 74.98 | -0.2302 | 0.0935 | 0.3238 | 891.3282 | 0.166026 | -327.869864 | -327.862418 | -327.861474 | -327.901054 | 29.178 | CC1C2N3CC1C23C | CC1C2CN3C1C23C | false | CC1C2CC3C1C23C | C1C2CN3C1C23 | 109.172 | 31.553 | 0.7088 | 1 | 0 |
48,061 | 2.06127 | 1.82995 | 1.0475 | 3.8321 | 68.65 | -0.2682 | -0.1128 | 0.1554 | 1,081.2351 | 0.098688 | -436.698856 | -436.690203 | -436.689259 | -436.734374 | 30.078 | O=CC(=O)C1(CC1)C#N | N#CC1(C(=O)C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 123.111 | 28.351 | 0.05818 | 3 | 0 |
126,397 | 2.57736 | 1.26899 | 0.92086 | 0.1181 | 83.46 | -0.2342 | 0.0084 | 0.2426 | 1,341.5255 | 0.170825 | -399.357939 | -399.347929 | -399.346985 | -399.394323 | 34.506 | CCC1=NN(C)N=C1C | CCc1nn(C)nc1C | false | CCC1CC(C)CC1C | c1cn[nH]n1 | 125.175 | 35.118 | 0.68592 | 3 | 0 |
82,246 | 2.36487 | 1.99702 | 1.41707 | 2.5245 | 72.97 | -0.2439 | 0.0556 | 0.2995 | 965.5396 | 0.161561 | -422.993923 | -422.986574 | -422.985629 | -423.025674 | 29.623 | OC1C2CC2C2OCC12 | OC1C2CC2C2OCC12 | true | CC1C2CCC2C2CC12 | C1OC2C1CC1CC12 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
92,640 | 3.09099 | 1.31533 | 1.00508 | 1.2507 | 85.89 | -0.2254 | 0.0253 | 0.2507 | 1,223.946 | 0.184595 | -387.092285 | -387.084137 | -387.083192 | -387.124707 | 32.597 | OC1CC2CCCC=C12 | OC1CC2CCCC=C12 | true | CC1CC2CCCCC12 | C1=C2CCC2CCC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
89,635 | 4.75607 | 1.00648 | 0.95041 | 1.613 | 79.8 | -0.223 | 0.077 | 0.3001 | 1,305.7315 | 0.171058 | -403.083546 | -403.075064 | -403.074119 | -403.116712 | 32.475 | CC1CC2(NC12)C1CO1 | CC1CC2(C3CO3)NC12 | false | CC1CC2(C3CC3)CC12 | C1CC2(C3CO3)NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
94,225 | 3.40584 | 1.07603 | 0.98056 | 2.0931 | 72.06 | -0.2618 | 0.0133 | 0.2752 | 1,242.9691 | 0.145598 | -439.082871 | -439.073439 | -439.072495 | -439.117636 | 34.022 | CC1OCC1(O)CC#N | CC1OCC1(O)CC#N | true | CCCC1(C)CCC1C | C1COC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
107,198 | 3.62907 | 1.20999 | 1.08322 | 1.4867 | 84.74 | -0.2171 | 0.0797 | 0.2968 | 1,220.9191 | 0.195798 | -367.181004 | -367.172737 | -367.171792 | -367.213595 | 33.201 | CCC12CC1C1CN1C2 | CCC12CC1C1CN1C2 | true | CCC12CC3CC3C1C2 | C1C2CN3CC3C12 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
61,052 | 2.24424 | 1.34466 | 0.93714 | 1.4422 | 79.1 | -0.2455 | -0.0298 | 0.2157 | 1,298.6394 | 0.180313 | -424.221077 | -424.211084 | -424.210139 | -424.256869 | 35.625 | CC(C=O)C1OCC1C | CC(C=O)C1OCC1C | true | CCC(C)C1CCC1C | C1COC1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
104,618 | 2.39309 | 1.3022 | 1.01434 | 5.3339 | 76.41 | -0.2481 | 0.0162 | 0.2643 | 1,246.4768 | 0.158464 | -419.200152 | -419.19054 | -419.189596 | -419.234869 | 34.959 | CC1CC(CN)(O1)C#N | CC1CC(C#N)(CN)O1 | false | CCC1(CC)CC(C)C1 | C1COC1 | 126.159 | 32.5624 | 0.01628 | 3 | 1 |
65,328 | 3.07312 | 1.07532 | 1.0132 | 1.9022 | 82.17 | -0.2572 | 0.0223 | 0.2795 | 1,278.252 | 0.156287 | -385.823825 | -385.814398 | -385.813454 | -385.858519 | 35.213 | CC1(OC1C#C)C1CC1 | C#CC1OC1(C)C1CC1 | false | CCC1CC1(C)C1CC1 | C1CC1C1CO1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
24,998 | 4.78302 | 1.32636 | 1.05477 | 5.2345 | 59.6 | -0.2143 | 0.0232 | 0.2375 | 1,040.7552 | 0.09065 | -493.722964 | -493.716217 | -493.715273 | -493.754586 | 24.829 | O=C1OC2=C(OCC2)O1 | O=c1oc2c(o1)OCC2 | false | CC1CC2CCCC2C1 | O=c1oc2c(o1)OCC2 | 128.083 | 26.443 | 0.1677 | 4 | 0 |
31,640 | 3.4241 | 1.07127 | 0.86705 | 2.1954 | 79.53 | -0.1951 | 0.0506 | 0.2457 | 1,377.6191 | 0.159528 | -419.260949 | -419.251401 | -419.250456 | -419.296074 | 34.215 | CCC1=CN(C)C(O)=N1 | CCc1cn(C)c(O)n1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 126.159 | 34.2508 | 0.6881 | 3 | 1 |
51,768 | 2.26745 | 1.33834 | 0.91169 | 7.1367 | 67.55 | -0.2668 | -0.0114 | 0.2553 | 1,224.3739 | 0.112029 | -453.939792 | -453.93122 | -453.930275 | -453.974619 | 29.457 | O=COC1CNC1C#N | N#CC1NCC1OC=O | false | CCCC1CCC1CC | C1CNC1 | 126.115 | 28.3407 | -0.97662 | 4 | 1 |
34,008 | 3.07925 | 1.3691 | 1.14569 | 1.3145 | 84.81 | -0.2319 | 0.0025 | 0.2344 | 1,117.5273 | 0.148674 | -364.765418 | -364.757449 | -364.756505 | -364.797713 | 31.546 | C#CC12NC1CCC=C2 | C#CC12C=CCCC1N2 | false | CCC12CCCCC1C2 | C1=CC2NC2CC1 | 119.167 | 36.8617 | 0.6802 | 1 | 1 |
4,469 | 3.59938 | 1.74641 | 1.19385 | 1.855 | 69.54 | -0.1748 | 0.0455 | 0.2204 | 988.2302 | 0.130878 | -379.951584 | -379.943241 | -379.942297 | -379.98388 | 30.899 | CC1=C(N)OC(N)=C1 | Cc1cc(N)oc1N | false | CC1CC(C)C(C)C1 | c1ccoc1 | 112.132 | 32.2698 | 0.75242 | 3 | 2 |
47,166 | 2.36306 | 1.97736 | 1.16369 | 2.2386 | 69.31 | -0.2536 | -0.0357 | 0.218 | 1,011.2604 | 0.125677 | -437.896834 | -437.889582 | -437.888638 | -437.928966 | 27.58 | O=C1CCN=C2OCC12 | O=C1CCN=C2OCC12 | true | CC1CCCC2CCC12 | O=C1CCN=C2OCC12 | 125.127 | 31.368 | 0.0041 | 3 | 0 |
91,884 | 2.34014 | 1.58813 | 1.055 | 2.952 | 79.73 | -0.2318 | -0.0176 | 0.2141 | 1,172.0053 | 0.171879 | -403.153558 | -403.145251 | -403.144306 | -403.186435 | 32.239 | CC1CN2CC2C(=O)C1 | CC1CC(=O)C2CN2C1 | false | CC1CC(C)C2CC2C1 | O=C1CCCN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
70,114 | 2.45722 | 1.62709 | 1.24051 | 0.8133 | 78.59 | -0.2326 | 0.0099 | 0.2426 | 1,045.7013 | 0.134924 | -384.64364 | -384.635528 | -384.634584 | -384.675959 | 32.191 | OC12CC1C=CC2C#C | C#CC1C=CC2CC12O | false | CCC1CCC2CC12C | C1=CC2CC2C1 | 120.151 | 34.5198 | 0.5566 | 1 | 1 |
55,931 | 4.02763 | 0.94095 | 0.86497 | 2.584 | 75.45 | -0.2273 | 0.0367 | 0.2641 | 1,364.5425 | 0.159656 | -419.195635 | -419.186636 | -419.185692 | -419.231266 | 33.122 | NC(=O)CC1CC2NC12 | NC(=O)CC1CC2NC12 | true | CC(C)CC1CC2CC12 | C1CC2NC12 | 126.159 | 32.6301 | -0.7779 | 2 | 2 |
93,493 | 2.62591 | 1.32356 | 0.94265 | 2.9883 | 83.5 | -0.2236 | -0.0102 | 0.2134 | 1,289.6615 | 0.194669 | -404.375662 | -404.36653 | -404.365585 | -404.409312 | 35.129 | CC1CC(=O)CCN1C | CC1CC(=O)CCN1C | true | CC1CCC(C)C(C)C1 | O=C1CCNCC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
43,748 | 4.68204 | 0.96492 | 0.8947 | 2.861 | 71.61 | -0.2485 | -0.032 | 0.2165 | 1,265.4653 | 0.109554 | -420.563527 | -420.555235 | -420.554291 | -420.597026 | 30.679 | O=C1CC2(CC#C)OC12 | C#CCC12CC(=O)C1O2 | false | CCCC12CC(C)C1C2 | O=C1CC2OC12 | 122.123 | 30.678 | 0.1201 | 2 | 0 |
8,243 | 4.62705 | 1.03249 | 1.01367 | 2.6794 | 71.66 | -0.2389 | 0.071 | 0.3099 | 1,261.4716 | 0.175941 | -386.123467 | -386.114432 | -386.113488 | -386.15774 | 32.589 | CC(O)CC1CCO1 | CC(O)CC1CCO1 | true | CC(C)CC1CCC1 | C1COC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
76,123 | 2.9593 | 1.29871 | 1.0903 | 4.3817 | 83.1 | -0.2687 | 0.0306 | 0.2992 | 1,182.4969 | 0.170464 | -366.01234 | -366.003237 | -366.002292 | -366.04584 | 34.384 | CC1C(C#N)C2CC12C | CC1C(C#N)C2CC12C | true | CCC1C(C)C2(C)CC12 | C1CC2CC12 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
2,699 | 14.94312 | 0.85616 | 0.82644 | 1.4662 | 67.59 | -0.2551 | 0.0568 | 0.3119 | 1,353.7607 | 0.145784 | -309.675176 | -309.666397 | -309.665453 | -309.708791 | 29.958 | COCCCC#C | C#CCCCOC | false | CCCCCCC | 98.145 | 29.943 | 1.0462 | 1 | 0 | |
109,680 | 2.65928 | 0.95029 | 0.88978 | 1.2252 | 89.78 | -0.2408 | 0.0632 | 0.304 | 1,532.7248 | 0.226367 | -389.486465 | -389.475039 | -389.474095 | -389.522905 | 41.941 | CCC1C(O)C1(C)CC | CCC1C(O)C1(C)CC | true | CCC1C(C)C1(C)CC | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
85,771 | 2.96101 | 1.22053 | 0.92159 | 2.2356 | 75.24 | -0.2552 | -0.0284 | 0.2268 | 1,276.5061 | 0.146047 | -439.153061 | -439.143511 | -439.142567 | -439.188344 | 33.253 | CC1CN(C(C)=O)C1=O | CC(=O)N1CC(C)C1=O | false | CC(C)C1CC(C)C1C | O=C1CCN1 | 127.143 | 31.558 | 0.0112 | 2 | 0 |
127,594 | 3.08206 | 1.34269 | 0.96753 | 1.6467 | 71.83 | -0.2097 | 0.0364 | 0.2461 | 1,187.3796 | 0.137184 | -455.1614 | -455.152632 | -455.151688 | -455.195411 | 31.655 | CN1N=CC(CO)=C1O | Cn1ncc(CO)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 128.131 | 30.7956 | -0.382 | 4 | 2 |
60,276 | 3.67325 | 0.82163 | 0.70688 | 1.3224 | 89.02 | -0.2587 | 0.0724 | 0.3311 | 1,692.1753 | 0.229449 | -389.514893 | -389.504611 | -389.503666 | -389.551104 | 38.314 | CC(O)CC1CCCC1 | CC(O)CC1CCCC1 | true | CC(C)CC1CCCC1 | C1CCCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
74,618 | 2.64246 | 1.91709 | 1.40047 | 2.5186 | 76.2 | -0.2204 | 0.0044 | 0.2248 | 962.9281 | 0.147782 | -401.903811 | -401.896142 | -401.895198 | -401.935408 | 30.911 | CC1=CC2C3N2CC13O | CC1=CC2C3N2CC13O | true | CC1CC2C3CC1(C)C23 | C1=CC2C3C1CN23 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
120,069 | 5.52334 | 0.84215 | 0.83478 | 0.9862 | 87.61 | -0.2095 | 0.0876 | 0.2971 | 1,508.5869 | 0.194251 | -367.114907 | -367.106449 | -367.105505 | -367.148462 | 32.826 | CCCN1C2C3CC2C13 | CCCN1C2C3CC2C31 | false | CCCC1C2C3CC2C13 | C1C2C3NC2C13 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
10,376 | 2.42153 | 2.24968 | 1.40711 | 2.7112 | 59 | -0.2979 | -0.0285 | 0.2694 | 853.7587 | 0.083744 | -377.507582 | -377.500213 | -377.499269 | -377.540349 | 25.005 | N#CC1(COC1)C#N | N#CC1(C#N)COC1 | false | CCC1(CC)CCC1 | C1COC1 | 108.1 | 24.478 | 0.05016 | 3 | 0 |
88,676 | 3.03443 | 0.96596 | 0.88464 | 1.3786 | 80.12 | -0.2406 | 0.0779 | 0.3185 | 1,411.8182 | 0.180018 | -424.189174 | -424.179289 | -424.178344 | -424.224092 | 37.587 | CC1(O)CC1C1CC1O | CC1(O)CC1C1CC1O | true | CC1CC1C1CC1(C)C | C1CC1C1CC1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
66,248 | 2.63356 | 1.47854 | 1.27617 | 2.5519 | 70.52 | -0.2467 | 0.0819 | 0.3286 | 1,076.1518 | 0.158115 | -460.140996 | -460.132284 | -460.13134 | -460.175051 | 32.082 | CC1(OCCO1)C1CO1 | CC1(C2CO2)OCCO1 | false | CC1(C2CC2)CCCC1 | C1COC(C2CO2)O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
52,240 | 5.14687 | 0.68974 | 0.66566 | 4.0433 | 80.47 | -0.2326 | -0.015 | 0.2176 | 1,684.448 | 0.170443 | -403.109916 | -403.100987 | -403.100043 | -403.14493 | 32.572 | O=CCCC1CC2NC12 | O=CCCC1CC2NC12 | true | CCCCC1CC2CC12 | C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
51,864 | 4.26173 | 0.90324 | 0.7816 | 3.7248 | 78.85 | -0.2412 | -0.0181 | 0.2231 | 1,441.7459 | 0.158906 | -423.04091 | -423.032194 | -423.03125 | -423.075536 | 31.737 | O=CCC1OCCC=C1 | O=CCC1C=CCCO1 | false | CCCC1CCCCC1 | C1=CCOCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
127,823 | 4.4533 | 1.00987 | 0.83258 | 3.8227 | 74.97 | -0.2344 | -0.0251 | 0.2092 | 1,328.9043 | 0.124766 | -434.062096 | -434.053649 | -434.052704 | -434.095718 | 30.68 | CN=C(N)C1=CON=C1 | CN=C(N)c1cnoc1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 125.131 | 33.1514 | 0.0097 | 3 | 1 |
64,602 | 2.14572 | 1.61055 | 1.33543 | 2.5011 | 74.3 | -0.2459 | -0.0464 | 0.1995 | 1,048.6055 | 0.133803 | -421.867322 | -421.858533 | -421.857589 | -421.901285 | 31.882 | CC1(C=O)C=CCC1=O | CC1(C=O)C=CCC1=O | true | CCC1(C)CCCC1C | O=C1CC=CC1 | 124.139 | 32.935 | 0.7206 | 2 | 0 |
117,526 | 2.40541 | 1.06064 | 0.77732 | 2.4538 | 73.86 | -0.2681 | -0.0396 | 0.2285 | 1,470.277 | 0.143961 | -439.104942 | -439.094373 | -439.093429 | -439.142111 | 35.373 | COCC(C#N)C(C)=O | COCC(C#N)C(C)=O | true | CCCC(CC)C(C)C | 127.143 | 31.66 | 0.36158 | 3 | 0 | |
110,466 | 3.99811 | 1.42495 | 1.28346 | 1.0997 | 73.59 | -0.2263 | 0.0687 | 0.2949 | 1,023.6585 | 0.14891 | -401.869756 | -401.862634 | -401.861689 | -401.901558 | 28.054 | COC1C2C3C2N2C3C12 | COC1C2C3C2N2C1C32 | false | CCC1C2C3C2C2C1C32 | C1C2C3C2N2C1C32 | 123.155 | 30.98 | -0.304 | 2 | 0 |
82,425 | 2.27312 | 1.82501 | 1.21666 | 3.1484 | 74.2 | -0.2558 | -0.0261 | 0.2297 | 1,054.7422 | 0.160797 | -423.045457 | -423.037484 | -423.03654 | -423.078133 | 31.209 | OC1C2CC2CCC1=O | O=C1CCC2CC2C1O | false | CC1CCC2CC2C1C | O=C1CCC2CC2C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
107,686 | 3.3621 | 1.23399 | 1.04682 | 0.9435 | 70.76 | -0.2542 | 0.0698 | 0.3241 | 1,171.908 | 0.160078 | -460.14437 | -460.136102 | -460.135158 | -460.177392 | 31.621 | OCC12CCOCC1O2 | OCC12CCOCC1O2 | true | CCC12CCCCC1C2 | C1CC2OC2CO1 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
132,037 | 2.33048 | 1.87915 | 1.04031 | 6.1857 | 64.44 | -0.2181 | -0.016 | 0.2021 | 1,026.8535 | 0.089752 | -497.898779 | -497.891383 | -497.890439 | -497.930525 | 28.187 | OC1=C(F)C(=O)C=CN1 | O=c1cc[nH]c(O)c1F | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 129.09 | 28.6855 | 0.2196 | 2 | 2 |
82,988 | 3.55848 | 1.54459 | 1.43308 | 1.49 | 80.89 | -0.2313 | 0.0874 | 0.3187 | 1,013.4075 | 0.185847 | -387.089858 | -387.082723 | -387.081779 | -387.120974 | 29.873 | CC1C2OC3CCC2C13 | CC1C2OC3CCC2C31 | false | CC1C2CC3CCC2C31 | C1CC2C3CC2C1O3 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
29,560 | 2.35782 | 1.85548 | 1.04114 | 5.4428 | 79.27 | -0.1743 | -0.0067 | 0.1676 | 1,084.3335 | 0.127431 | -434.126888 | -434.11884 | -434.117896 | -434.158828 | 31.974 | NC1=CNC=C(N)C1=O | Nc1c[nH]cc(N)c1=O | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 125.131 | 35.8875 | -0.4607 | 3 | 3 |
121,676 | 7.47297 | 0.58458 | 0.54952 | 2.3734 | 79.22 | -0.2651 | 0.013 | 0.2781 | 2,005.8022 | 0.155537 | -423.032274 | -423.021613 | -423.020669 | -423.07 | 36.501 | CCCOC(=O)CC#C | C#CCC(=O)OCCC | false | CCCCC(C)CCC | 126.155 | 34.7 | 0.9629 | 2 | 0 | |
44,311 | 3.31816 | 1.92357 | 1.44328 | 3.2182 | 73.06 | -0.2379 | -0.0209 | 0.217 | 886.7451 | 0.125947 | -400.660451 | -400.654299 | -400.653355 | -400.690807 | 25.549 | O=C1CC2C3C4CC13N24 | O=C1CC2C3C4CC13N24 | true | CC1CC2C3C4CC13C24 | O=C1CC2C3C4CC13N24 | 121.139 | 29.877 | -0.2157 | 2 | 0 |
18,632 | 3.23667 | 2.07573 | 1.79221 | 3.6652 | 60.59 | -0.2437 | 0.0141 | 0.2578 | 782.13 | 0.121106 | -399.822083 | -399.815438 | -399.814494 | -399.852752 | 25.912 | OC1C2CNC(=O)C12 | O=C1NCC2C(O)C12 | false | CC1CCC2C(C)C12 | O=C1NCC2CC12 | 113.116 | 25.9965 | -1.2769 | 2 | 2 |
116,809 | 5.64107 | 0.50226 | 0.48925 | 2.7415 | 88.58 | -0.2451 | 0.0242 | 0.2693 | 2,304.6798 | 0.192404 | -404.327995 | -404.31742 | -404.316475 | -404.365649 | 36.635 | COC=NCCC1CC1 | COC=NCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
87,577 | 2.62595 | 1.40255 | 1.19096 | 2.4895 | 78.8 | -0.2305 | 0.0761 | 0.3066 | 1,149.4668 | 0.169408 | -403.086946 | -403.078103 | -403.077159 | -403.120192 | 33.703 | CC1OC11C2CN2C1C | CC1OC12C(C)N1CC12 | false | CC1CC12C(C)C1CC12 | C1C2N1CC21CO1 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
80,026 | 2.34435 | 2.02933 | 1.39281 | 1.4525 | 79.92 | -0.2115 | 0.0082 | 0.2197 | 987.6766 | 0.159858 | -381.970857 | -381.963254 | -381.96231 | -382.00234 | 31.067 | CN1C2C=CC1C21CN1 | CN1C2C=CC1C21CN1 | true | CC1C2CCC1C21CC1 | C1=CC2NC1C21CN1 | 122.171 | 35.2127 | -0.4192 | 2 | 1 |
114,136 | 4.95451 | 0.8478 | 0.79309 | 3.7712 | 75.53 | -0.2185 | 0.0573 | 0.2757 | 1,460.6181 | 0.170528 | -440.225201 | -440.215726 | -440.214782 | -440.259654 | 34.935 | OCC1CC2(CO)NC12 | OCC1CC2(CO)NC12 | true | CCC1CC2(CC)CC12 | C1CC2NC12 | 129.159 | 31.9333 | -1.2985 | 3 | 3 |
91,682 | 3.36102 | 1.27716 | 1.12604 | 2.3642 | 74.1 | -0.2513 | 0.048 | 0.2993 | 1,108.1309 | 0.135579 | -421.760332 | -421.752435 | -421.751491 | -421.792537 | 31.021 | OC1CC2OC1C2C#C | C#CC1C2CC(O)C1O2 | false | CCC1C2CC(C)C1C2 | C1CC2CC1O2 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
55,917 | 3.99951 | 0.93638 | 0.84755 | 2.475 | 79.2 | -0.2282 | -0.0043 | 0.2239 | 1,412.723 | 0.169795 | -403.1245 | -403.115367 | -403.114423 | -403.159732 | 33.467 | CC(=O)CC1CC2NC12 | CC(=O)CC1CC2NC12 | true | CC(C)CC1CC2CC12 | C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
130,687 | 3.24022 | 1.39099 | 1.05541 | 2.6407 | 71.57 | -0.2132 | 0.0127 | 0.2259 | 1,112.562 | 0.126337 | -434.091416 | -434.083785 | -434.082841 | -434.124273 | 28.604 | O=C1NC=NN1C1CC1 | O=c1[nH]cnn1C1CC1 | false | CC1CCCC1C1CC1 | O=c1[nH]cnn1C1CC1 | 125.131 | 31.1187 | -0.0937 | 3 | 1 |
31,036 | 2.52995 | 1.19476 | 0.86478 | 0.6745 | 84.42 | -0.1702 | 0.0576 | 0.2278 | 1,394.8055 | 0.169997 | -403.19667 | -403.186609 | -403.185665 | -403.231824 | 36.617 | CCC1=C(O)NC(C)=C1 | CCc1cc(C)[nH]c1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 125.171 | 36.5725 | 1.59112 | 1 | 2 |
73,455 | 2.2233 | 1.95589 | 1.56582 | 0.975 | 74.35 | -0.2172 | 0.0646 | 0.2817 | 965.666 | 0.15924 | -422.99593 | -422.9879 | -422.986956 | -423.027857 | 31.884 | CC12OCC3CC1C23O | CC12OCC3CC1C32O | false | CC12CCC3CC1C32C | C1OC2C3CC1C32 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
61,242 | 3.47186 | 0.84024 | 0.76419 | 5.3151 | 80.14 | -0.2776 | 0.0326 | 0.3102 | 1,532.4121 | 0.16929 | -403.151138 | -403.141039 | -403.140095 | -403.186774 | 36.356 | CC1CC1C(O)CC#N | CC1CC1C(O)CC#N | true | CCCC(C)C1CC1C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
117,380 | 3.26031 | 0.91829 | 0.81166 | 2.1795 | 76.92 | -0.2544 | 0.0197 | 0.2741 | 1,491.5933 | 0.169139 | -440.254083 | -440.244212 | -440.243268 | -440.290427 | 34.877 | COCC(=N)OC1CC1 | COCC(=N)OC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
121,094 | 4.19808 | 0.82778 | 0.76723 | 1.2058 | 83.05 | -0.2454 | 0.0165 | 0.2618 | 1,599.4936 | 0.181005 | -424.239091 | -424.229296 | -424.228352 | -424.274511 | 35.126 | CCOC1OCC(C)=C1 | CCOC1C=C(C)CO1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 128.171 | 35.123 | 1.3255 | 2 | 0 |
47,668 | 2.26541 | 1.87218 | 1.2225 | 3.5133 | 73.52 | -0.2475 | 0.0051 | 0.2525 | 1,040.6521 | 0.150342 | -439.120529 | -439.112605 | -439.11166 | -439.153173 | 30.25 | O=C1NCCC=CCO1 | O=C1NCCC=CCO1 | true | CC1CCCCCCC1 | O=C1NCCC=CCO1 | 127.143 | 33.1077 | 0.6725 | 2 | 1 |
66,531 | 2.98124 | 1.66872 | 1.26257 | 3.3278 | 74.36 | -0.2374 | -0.0003 | 0.2371 | 979.6047 | 0.112226 | -379.569462 | -379.562161 | -379.561217 | -379.601155 | 28.007 | CC12C3C4C(N13)C24C#N | CC12C3C4C(N31)C42C#N | false | CCC12C3C4C(C31)C42C | C12C3C1N1C2C31 | 118.139 | 29.356 | -0.03512 | 2 | 0 |
46,292 | 3.23655 | 1.3007 | 1.22554 | 3.9937 | 72.48 | -0.2556 | 0.0092 | 0.2648 | 1,069.8393 | 0.137332 | -421.864118 | -421.856613 | -421.855669 | -421.896652 | 28.386 | O=C1OCC11CC=CC1 | O=C1OCC12CC=CC2 | false | CC1CCC12CCCC2 | O=C1OCC12CC=CC2 | 124.139 | 31.766 | 0.8796 | 2 | 0 |
89,769 | 2.15981 | 1.63397 | 1.10023 | 1.1221 | 81.45 | -0.2303 | 0.0374 | 0.2677 | 1,158.6439 | 0.15667 | -385.827123 | -385.818028 | -385.817084 | -385.86118 | 34.566 | CC1OC2(CC2)C1C#C | C#CC1C(C)OC12CC2 | false | CCC1C(C)CC12CC2 | C1CC2(CC2)O1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
105,836 | 2.08453 | 1.54429 | 1.21314 | 4.0837 | 75.32 | -0.2696 | 0.0038 | 0.2734 | 1,145.6653 | 0.157836 | -423.035582 | -423.026474 | -423.02553 | -423.069697 | 33.407 | CCC12C(C)C1OC2=O | CCC12C(=O)OC1C2C | false | CCC12C(C)CC1C2C | O=C1OC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
108,241 | 2.27595 | 1.5544 | 1.19031 | 2.6321 | 72.32 | -0.2196 | 0.0558 | 0.2754 | 1,124.1097 | 0.156321 | -460.097601 | -460.088031 | -460.087087 | -460.131797 | 34.977 | COC12COC1(C)C2O | COC12COC1(C)C2O | true | CCC12CCC1(C)C2C | C1OC2CC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
101,185 | 3.68435 | 0.94764 | 0.87985 | 2.4755 | 79.13 | -0.2542 | 0.0641 | 0.3182 | 1,391.0569 | 0.183319 | -424.162213 | -424.153563 | -424.152619 | -424.195997 | 33.567 | OCC(O)C1C2CC1C2 | OCC(O)C1C2CC1C2 | true | CCC(C)C1C2CC1C2 | C1C2CC1C2 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
133,058 | 4.93337 | 0.96484 | 0.81109 | 1.8002 | 70.94 | -0.2448 | -0.0281 | 0.2167 | 1,300.4552 | 0.112897 | -461.961221 | -461.953393 | -461.952449 | -461.994286 | 28.733 | OCC1=NC=C(F)C=C1 | OCc1ccc(F)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 127.118 | 30.1178 | 0.713 | 2 | 1 |
84,187 | 3.54144 | 1.16408 | 0.91831 | 2.6984 | 76.59 | -0.25 | -0.0507 | 0.1993 | 1,222.9325 | 0.111965 | -416.82866 | -416.820268 | -416.819324 | -416.861763 | 30.923 | CC1N=C(NC1=O)C#C | C#CC1=NC(C)C(=O)N1 | false | CCC1CC(C)C(C)C1 | O=C1CN=CN1 | 122.127 | 33.8727 | -0.4636 | 2 | 1 |
103,844 | 2.68489 | 1.00529 | 0.89201 | 1.4226 | 83.4 | -0.2323 | 0.0549 | 0.2871 | 1,435.9452 | 0.192974 | -404.307145 | -404.296938 | -404.295994 | -404.342755 | 37.439 | CC1(CO)NC1C1CC1 | CC1(CO)NC1C1CC1 | true | CCC1(C)CC1C1CC1 | C1CC1C1CN1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
35,834 | 2.08911 | 1.67075 | 1.02042 | 1.4799 | 82.12 | -0.24 | -0.0314 | 0.2086 | 1,141.0457 | 0.110301 | -383.419665 | -383.411143 | -383.410199 | -383.453188 | 31.481 | C#CC1OCC=C1C#C | C#CC1=CCOC1C#C | false | CCC1CCCC1CC | C1=CCOC1 | 118.135 | 35.489 | 0.578 | 1 | 0 |
41,088 | 3.39829 | 1.90018 | 1.63072 | 0.6904 | 74.21 | -0.2144 | 0.056 | 0.2703 | 871.6475 | 0.150585 | -401.817109 | -401.811109 | -401.810165 | -401.847011 | 26.374 | C1OC23C4CC2N(C4)C13 | C1OC23C4CC2N(C4)C13 | true | C1C2C3CCC34C1CC24 | C1OC23C4CC2N(C4)C13 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
36,126 | 3.87241 | 1.10292 | 0.98478 | 0.7814 | 86.11 | -0.229 | 0.0207 | 0.2497 | 1,246.7015 | 0.159105 | -348.719843 | -348.711567 | -348.710623 | -348.752815 | 32.562 | C#CCC12CC1CC=C2 | C#CCC12C=CCC1C2 | false | CCCC12CCCC1C2 | C1=CC2CC2C1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
3,525 | 6.07059 | 2.58726 | 2.30006 | 3.1732 | 54.07 | -0.2454 | 0.074 | 0.3194 | 597.8396 | 0.101456 | -344.343476 | -344.338074 | -344.33713 | -344.372419 | 21.129 | C1OC11C2CC1O2 | C1C2OC1C21CO1 | false | C1C2CC1C21CC1 | C1C2OC1C21CO1 | 98.101 | 21.961 | -0.0735 | 2 | 0 |
112,949 | 4.4084 | 0.83326 | 0.8021 | 3.0327 | 76.75 | -0.2417 | 0.0307 | 0.2725 | 1,493.2295 | 0.169833 | -440.300945 | -440.290866 | -440.289922 | -440.337476 | 35.511 | COC1CC(C1)C(N)=O | COC1CC(C(N)=O)C1 | false | CCC1CC(C(C)C)C1 | C1CCC1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
27,892 | 1.99233 | 1.76003 | 0.93995 | 0.0866 | 76.04 | -0.2165 | -0.0085 | 0.208 | 1,192.4037 | 0.12542 | -437.979655 | -437.971579 | -437.970635 | -438.012978 | 30.615 | CC1=CC(O)=NC(O)=C1 | Cc1cc(O)nc(O)c1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 125.127 | 32.3036 | 0.80122 | 3 | 2 |
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