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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
52,967 | 5.39189 | 0.78167 | 0.74164 | 1.4682 | 91.85 | -0.2205 | 0.031 | 0.2514 | 1,622.0631 | 0.169529 | -365.950969 | -365.941311 | -365.940366 | -365.98693 | 35.033 | CC#CC12CN1C(C)C2 | CC#CC12CC(C)N1C2 | false | CCCC12CC(C)C1C2 | C1CN2CC12 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
29,777 | 2.39705 | 1.51709 | 0.94591 | 0.9837 | 85.28 | -0.1661 | 0.0588 | 0.2249 | 1,259.6681 | 0.170947 | -399.358163 | -399.347685 | -399.346741 | -399.39353 | 37.655 | CN1C=C(N)C(C)=C1N | Cc1c(N)cn(C)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 125.175 | 38.9748 | 0.49792 | 3 | 2 |
1,007 | 9.56141 | 1.96898 | 1.63275 | 3.156 | 62.39 | -0.2202 | -0.0122 | 0.208 | 695.7367 | 0.080209 | -302.306196 | -302.300429 | -302.299484 | -302.335569 | 21.461 | C#CC1=CN=CN1 | C#Cc1cnc[nH]1 | false | CCC1CCCC1 | c1c[nH]cn1 | 92.101 | 26.5227 | 0.391 | 1 | 1 |
18,612 | 2.85891 | 2.26602 | 1.81113 | 1.5623 | 71.77 | -0.2218 | 0.0078 | 0.2296 | 826.0295 | 0.154929 | -347.795824 | -347.788622 | -347.787678 | -347.826665 | 28.947 | CC1C=CC2C(O)C12 | CC1C=CC2C(O)C12 | true | CC1CCC2C(C)C12 | C1=CC2CC2C1 | 110.156 | 31.2908 | 0.7992 | 1 | 1 |
29,425 | 6.79848 | 0.8434 | 0.76335 | 3.1583 | 72.94 | -0.1975 | 0.0059 | 0.2034 | 1,423.0333 | 0.112759 | -453.954261 | -453.945866 | -453.944922 | -453.988004 | 30.484 | NC1=COC(OC=N)=C1 | N=COc1cc(N)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.115 | 32.5321 | 0.84767 | 4 | 2 |
114,119 | 3.75826 | 0.86048 | 0.78914 | 0.2713 | 93.51 | -0.2403 | 0.0871 | 0.3274 | 1,617.4612 | 0.22861 | -352.342268 | -352.332243 | -352.331299 | -352.377194 | 38.242 | CCC1CC2(CC)CC12 | CCC1CC2(CC)CC12 | true | CCC1CC2(CC)CC12 | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
32,060 | 2.88289 | 1.36521 | 0.9649 | 1.3983 | 74.11 | -0.2354 | -0.0757 | 0.1597 | 1,163.0375 | 0.113433 | -453.95363 | -453.945731 | -453.944787 | -453.986693 | 28.981 | OCC1=CN=CC(=N)O1 | N=c1cncc(CO)o1 | false | CCC1CCCC(C)C1 | N=c1cncco1 | 126.115 | 28.2805 | -0.35363 | 4 | 2 |
11,851 | 6.70261 | 1.16718 | 1.088 | 3.3553 | 68.05 | -0.2441 | 0.0208 | 0.2649 | 1,072.7722 | 0.131036 | -379.895621 | -379.888038 | -379.887093 | -379.92878 | 27.035 | O=CN1CC2(CN2)C1 | O=CN1CC2(CN2)C1 | true | CCC1CC2(CC2)C1 | C1NCC12CN2 | 112.132 | 28.3707 | -1.1996 | 2 | 1 |
54,015 | 2.17161 | 1.59544 | 0.97144 | 1.98 | 72.85 | -0.2672 | -0.0342 | 0.233 | 1,193.8915 | 0.133524 | -455.20422 | -455.194508 | -455.193564 | -455.239499 | 34.038 | CC(=O)N(C=N)C(C)=O | CC(=O)N(C=N)C(C)=O | true | CCC(C(C)C)C(C)C | 128.131 | 31.9847 | -0.01153 | 3 | 1 | |
75,622 | 2.05935 | 1.76203 | 1.09754 | 1.6548 | 68.53 | -0.2476 | -0.0401 | 0.2076 | 1,104.5611 | 0.132781 | -458.93783 | -458.928606 | -458.927661 | -458.971954 | 33.049 | CC1C(=O)C(O)C11CO1 | CC1C(=O)C(O)C12CO2 | false | CC1C(C)C2(CC2)C1C | O=C1CC2(CO2)C1 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
37,421 | 2.83978 | 2.0402 | 1.68909 | 1.5383 | 79.71 | -0.2176 | 0.0746 | 0.2922 | 893.9901 | 0.175113 | -365.958803 | -365.952582 | -365.951637 | -365.988893 | 27.615 | C1C2C3CC4CC(C34)N12 | C1C2CC3C2C1C1CN13 | false | C1C2C1C1CC3CC2C31 | C1C2CC3C2C1C1CN13 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
108,278 | 2.69037 | 1.4085 | 1.09131 | 4.2913 | 75.17 | -0.2665 | 0.0113 | 0.2778 | 1,164.7854 | 0.159126 | -423.05157 | -423.043135 | -423.042191 | -423.084785 | 31.858 | CCC12CCC1C(=O)O2 | CCC12CCC1C(=O)O2 | true | CCC12CCC1C(C)C2 | O=C1OC2CCC12 | 126.155 | 31.838 | 1.102 | 2 | 0 |
111,365 | 2.03309 | 1.68477 | 1.10301 | 1.8712 | 80.71 | -0.2484 | 0.0417 | 0.2901 | 1,157.6134 | 0.157303 | -385.817809 | -385.808883 | -385.807939 | -385.851403 | 33.773 | CCC1C2OC2C1C#C | C#CC1C(CC)C2OC12 | false | CCC1C(CC)C2CC12 | C1CC2OC12 | 122.167 | 34.765 | 1.043 | 1 | 0 |
111,878 | 2.5995 | 1.49158 | 1.38962 | 1.8466 | 71.4 | -0.2363 | 0.0754 | 0.3117 | 1,049.7927 | 0.160061 | -460.121882 | -460.113664 | -460.11272 | -460.154842 | 30.746 | COC1C2COCOC12 | COC1C2COCOC21 | false | CCC1C2CCCCC12 | C1OCC2CC2O1 | 130.143 | 29.979 | 0.0041 | 3 | 0 |
101,595 | 3.34766 | 0.8457 | 0.74767 | 2.45 | 73.44 | -0.2555 | 0.0607 | 0.3163 | 1,581.7098 | 0.168798 | -477.466829 | -477.455874 | -477.454929 | -477.504212 | 37.608 | CNC(=O)OC(C)CO | CNC(=O)OC(C)CO | true | CCC(C)CC(C)CC | 133.147 | 32.0885 | -0.2768 | 3 | 2 | |
51,782 | 2.34731 | 1.1284 | 0.82517 | 5.1986 | 71.23 | -0.2569 | -0.0314 | 0.2255 | 1,359.0698 | 0.133869 | -458.977922 | -458.968938 | -458.967994 | -459.0133 | 31.107 | O=COC1CCC1C=O | O=COC1CCC1C=O | true | CCCC1CCC1CC | C1CCC1 | 128.127 | 29.725 | 0.1369 | 3 | 0 |
96,765 | 2.28533 | 1.39596 | 0.92096 | 3.6247 | 82.27 | -0.2468 | -0.0216 | 0.2251 | 1,290.4483 | 0.158239 | -419.228084 | -419.218494 | -419.21755 | -419.262994 | 33.911 | CN=C1C(C)CN1C=O | CN=C1C(C)CN1C=O | true | CCC1CC(C)C1CC | N=C1CCN1 | 126.159 | 35.293 | 0.1228 | 2 | 0 |
66,205 | 2.25096 | 1.47515 | 1.36515 | 1.0755 | 81.42 | -0.2414 | 0.026 | 0.2674 | 1,082.7971 | 0.158703 | -385.870942 | -385.862215 | -385.861271 | -385.903744 | 34.342 | OC1(CCC=CC1)C#C | C#CC1(O)CC=CCC1 | false | CCC1(C)CCCCC1 | C1=CCCCC1 | 122.167 | 36.7738 | 1.0908 | 1 | 1 |
29,893 | 3.34505 | 1.4653 | 1.02548 | 3.9127 | 72.37 | -0.2432 | -0.0391 | 0.2041 | 1,094.7784 | 0.115515 | -450.206079 | -450.198195 | -450.197251 | -450.239073 | 28.508 | CN1C=NC(=N)NC1=O | Cn1cnc(=N)[nH]c1=O | false | CC1CCC(C)C(C)C1 | N=c1nc[nH]c(=O)[nH]1 | 126.119 | 29.6834 | -1.41213 | 4 | 2 |
14,299 | 3.78304 | 1.80243 | 1.71312 | 1.1684 | 68.2 | -0.2331 | 0.0236 | 0.2567 | 860.6213 | 0.142447 | -363.872759 | -363.865197 | -363.864253 | -363.904531 | 28.146 | CC1C2OC(C)=NC12 | CC1=NC2C(C)C2O1 | false | CC1CC2C(C)C2C1 | C1=NC2CC2O1 | 111.144 | 30.934 | 0.8219 | 2 | 0 |
117,926 | 1.82267 | 1.40253 | 0.85545 | 3.3562 | 67.05 | -0.2561 | -0.0952 | 0.1609 | 1,328.108 | 0.131769 | -496.090933 | -496.080789 | -496.079844 | -496.127388 | 34.313 | COCC(O)C(=O)C=O | COCC(O)C(=O)C=O | true | CCCC(C)C(C)CC | 132.115 | 28.9538 | -1.2383 | 4 | 1 | |
89,953 | 2.74458 | 1.40078 | 1.09545 | 2.9377 | 79.28 | -0.2193 | -0.0306 | 0.1887 | 1,165.4117 | 0.17021 | -403.115112 | -403.106362 | -403.105418 | -403.148995 | 32.873 | CC1CC2(CCN12)C=O | CC1CC2(C=O)CCN12 | false | CCC12CCC1C(C)C2 | C1CN2CCC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
69,121 | 2.73764 | 1.58791 | 1.23059 | 3.0576 | 76.48 | -0.2362 | -0.0286 | 0.2077 | 1,055.4648 | 0.159652 | -423.04679 | -423.03879 | -423.037846 | -423.078768 | 32.031 | OC12CC1(CCC2)C=O | O=CC12CCCC1(O)C2 | false | CCC12CCCC1(C)C2 | C1CC2CC2C1 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
13,332 | 6.03843 | 1.13967 | 1.00291 | 2.9532 | 70.68 | -0.2154 | -0.0235 | 0.192 | 1,133.5756 | 0.141452 | -363.859907 | -363.852065 | -363.85112 | -363.893034 | 27.912 | O=CCN1CC=CC1 | O=CCN1CC=CC1 | true | CCCC1CCCC1 | C1=CCNC1 | 111.144 | 31.644 | 0.0571 | 2 | 0 |
38,403 | 4.17347 | 1.31006 | 1.2026 | 2.7817 | 79.22 | -0.2225 | 0.0828 | 0.3052 | 1,071.7554 | 0.161285 | -381.968971 | -381.961794 | -381.96085 | -382.000455 | 29.422 | C1C2NC2C11CC2NC12 | C1C2NC2C12CC1NC12 | false | C1C2CC3(CC4CC43)C12 | C1C2NC2C12CC1NC12 | 122.171 | 33.0904 | -0.539 | 2 | 2 |
19,456 | 4.06744 | 1.81452 | 1.68399 | 1.2861 | 69.1 | -0.25 | 0.0351 | 0.2851 | 821.1841 | 0.131594 | -346.549491 | -346.542894 | -346.54195 | -346.580025 | 26.367 | C#CC1C2CCC1O2 | C#CC1C2CCC1O2 | true | CCC1C2CCC1C2 | C1CC2CC1O2 | 108.14 | 30.218 | 0.797 | 1 | 0 |
10,095 | 2.76205 | 1.42591 | 1.03789 | 2.058 | 68.78 | -0.2492 | -0.0314 | 0.2178 | 1,146.4458 | 0.138982 | -401.006881 | -400.997241 | -400.996296 | -401.044171 | 31.764 | COC(CC=O)=NC | CN=C(CC=O)OC | false | CCCC(CC)CC | 115.132 | 31.049 | 0.2501 | 3 | 0 | |
93,181 | 2.93047 | 1.43008 | 0.99562 | 5.2243 | 71.63 | -0.2419 | -0.0439 | 0.198 | 1,161.4156 | 0.137483 | -455.194618 | -455.186369 | -455.185425 | -455.22762 | 30.928 | CC1CNC(=N)C(=O)O1 | CC1CNC(=N)C(=O)O1 | true | CC1CCC(C)C(C)C1 | N=C1NCCOC1=O | 128.131 | 31.2834 | -0.50143 | 3 | 2 |
87,226 | 4.28701 | 0.7136 | 0.68276 | 1.5585 | 85.47 | -0.2529 | 0.0594 | 0.3124 | 1,689.3241 | 0.179337 | -387.043015 | -387.032593 | -387.031649 | -387.078485 | 38.716 | CC1(CCC#C)CC1O | C#CCCC1(C)CC1O | false | CCCCC1(C)CC1C | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
111,450 | 3.04409 | 1.49576 | 1.20597 | 2.2836 | 70 | -0.2356 | 0.0616 | 0.2973 | 1,043.5018 | 0.148838 | -439.029834 | -439.022301 | -439.021357 | -439.061893 | 29.668 | OCC1C2OC2C2CN12 | OCC1C2OC2C2CN12 | true | CCC1C2CC2C2CC12 | C1C2OC2C2CN12 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
43,025 | 2.80435 | 1.9247 | 1.4124 | 3.249 | 68.93 | -0.232 | -0.0297 | 0.2022 | 913.2693 | 0.125889 | -437.813629 | -437.806989 | -437.806045 | -437.844535 | 26.862 | O=C1C2CC3(CNC13)O2 | O=C1C2CC3(CNC13)O2 | true | CC1C2CC3(CCC13)C2 | O=C1C2CC3(CNC13)O2 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
51,113 | 3.82533 | 1.0698 | 0.98481 | 3.2621 | 76.11 | -0.2237 | -0.0189 | 0.2048 | 1,229.1391 | 0.146351 | -401.865767 | -401.857631 | -401.856687 | -401.899428 | 30.727 | O=CCC12CC1C1CN21 | O=CCC12CC1C1CN12 | false | CCCC12CC1C1CC12 | C1C2C1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
30,109 | 3.88231 | 1.15957 | 1.0086 | 2.0101 | 77.03 | -0.2189 | 0.0033 | 0.2222 | 1,196.6037 | 0.136063 | -421.83597 | -421.827995 | -421.827051 | -421.869155 | 29.728 | CC1OC1C1=CC=CO1 | CC1OC1c1ccco1 | false | CC1CC1C1CCCC1 | c1coc(C2CO2)c1 | 124.139 | 31.996 | 1.7394 | 2 | 0 |
62,539 | 2.36416 | 1.44578 | 1.22966 | 3.3364 | 71.66 | -0.265 | -0.004 | 0.261 | 1,075.1664 | 0.123008 | -434.069281 | -434.060173 | -434.059228 | -434.10301 | 33.289 | CC1(O)C(NC1=N)C#N | CC1(O)C(=N)NC1C#N | false | CCC1CC(C)C1(C)C | N=C1CCN1 | 125.131 | 30.8872 | -0.78995 | 3 | 3 |
110,472 | 3.95589 | 1.27545 | 1.25843 | 0.0699 | 84.43 | -0.2359 | 0.0861 | 0.322 | 1,116.2516 | 0.184144 | -349.885229 | -349.877825 | -349.876881 | -349.917166 | 30.389 | CCC1C2C3C4C3C2C14 | CCC1C2C3C1C1C2C31 | false | CCC1C2C3C1C1C2C31 | C1C2C3C1C1C2C31 | 120.195 | 34.721 | 1.7642 | 0 | 0 |
80,729 | 3.29797 | 1.09454 | 1.02311 | 1.5183 | 73.01 | -0.2405 | 0.0452 | 0.2857 | 1,209.6125 | 0.134306 | -421.736932 | -421.728521 | -421.727577 | -421.770241 | 32.09 | OC1C2OC(CC#C)C12 | C#CCC1OC2C(O)C12 | false | CCCC1CC2C(C)C12 | C1OC2CC12 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
35,332 | 4.48436 | 0.99001 | 0.94509 | 4.4111 | 76.52 | -0.27 | 0.0031 | 0.2731 | 1,277.1267 | 0.147892 | -401.935513 | -401.927352 | -401.926408 | -401.969103 | 30.601 | N#CC1CC2(CCC2)O1 | N#CC1CC2(CCC2)O1 | true | CCC1CC2(CCC2)C1 | C1CC2(C1)CCO2 | 123.155 | 31.685 | 1.22158 | 2 | 0 |
118,762 | 2.79804 | 0.98366 | 0.8507 | 1.1876 | 82.99 | -0.2418 | 0.0789 | 0.3207 | 1,499.4374 | 0.2029 | -425.412647 | -425.40207 | -425.401126 | -425.448676 | 38.353 | COCC1(C)CC(C)O1 | COCC1(C)CC(C)O1 | true | CCCC1(C)CC(C)C1 | C1COC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
106,631 | 2.56645 | 1.37775 | 1.21732 | 0.7982 | 77.58 | -0.2511 | 0.0684 | 0.3196 | 1,133.2097 | 0.183693 | -424.212299 | -424.203625 | -424.202681 | -424.245336 | 34.055 | OCC12CC(CC1)C2O | OCC12CCC(C1)C2O | false | CCC12CCC(C1)C2C | C1CC2CC1C2 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
12,001 | 3.33461 | 2.04989 | 1.79766 | 0.3676 | 68.74 | -0.2352 | 0.0065 | 0.2417 | 814.7537 | 0.142229 | -363.839405 | -363.831976 | -363.831032 | -363.870471 | 29.28 | CC1(O)C=CC2NC12 | CC1(O)C=CC2NC21 | false | CC1(C)CCC2CC21 | C1=CC2NC2C1 | 111.144 | 30.4755 | -0.3524 | 2 | 2 |
27,914 | 2.04001 | 2.01819 | 1.01496 | 2.4634 | 68.05 | -0.2395 | 0.0134 | 0.2528 | 1,080.8096 | 0.104449 | -466.292091 | -466.284315 | -466.283371 | -466.324027 | 29.803 | NC1=NC(O)=NC(N)=N1 | Nc1nc(N)nc(O)n1 | false | CC1CC(C)CC(C)C1 | c1ncncn1 | 127.107 | 30.3166 | -1.2584 | 6 | 3 |
2,220 | 3.38628 | 2.72821 | 2.05233 | 0.2271 | 71.45 | -0.2394 | 0.0916 | 0.331 | 754.5596 | 0.171811 | -273.76442 | -273.757051 | -273.756107 | -273.795136 | 28.482 | CC1C2CCC12C | CC1C2CCC12C | true | CC1C2CCC12C | C1CC2CC12 | 96.173 | 29.995 | 2.0524 | 0 | 0 |
37,881 | 2.96034 | 2.2365 | 2.1528 | 0.9241 | 71.8 | -0.2298 | 0.0662 | 0.2959 | 777.9622 | 0.153001 | -401.909902 | -401.904625 | -401.903681 | -401.939164 | 24.137 | C1C2C3OC4C3N2CC14 | C1C2CN3C1C1OC2C13 | false | C1C2CC3C1C1CC2C31 | C1C2CN3C1C1OC2C13 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
79,433 | 3.87601 | 1.23997 | 1.05942 | 0.7091 | 69.82 | -0.2393 | -0.0424 | 0.1969 | 1,102.7446 | 0.123658 | -437.782603 | -437.775093 | -437.774149 | -437.814856 | 28.621 | OC1C2N3CC2(C=O)C13 | O=CC12CN3C1C(O)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
55,591 | 3.80651 | 0.76651 | 0.6808 | 4.7575 | 69.42 | -0.2513 | -0.0427 | 0.2086 | 1,607.9606 | 0.120669 | -475.088281 | -475.078296 | -475.077352 | -475.125549 | 33.207 | CC(=O)NC(=O)CC=O | CC(=O)NC(=O)CC=O | true | CCCC(C)CC(C)C | 129.115 | 29.5047 | -0.7619 | 3 | 1 | |
59,672 | 2.43743 | 1.37604 | 0.97957 | 2.0158 | 78.59 | -0.2524 | 0.0645 | 0.317 | 1,258.1971 | 0.180906 | -424.196013 | -424.186544 | -424.1856 | -424.23026 | 35.665 | CC(O)C1CCC11CO1 | CC(O)C1CCC12CO2 | false | CC(C)C1CCC12CC2 | C1CC2(C1)CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
84,393 | 1.91881 | 1.75782 | 1.0304 | 2.8166 | 83.92 | -0.2316 | -0.0186 | 0.213 | 1,214.6372 | 0.181488 | -387.114563 | -387.105196 | -387.104252 | -387.148837 | 35.058 | CC1C=CC(C)C1C=O | CC1C=CC(C)C1C=O | true | CCC1C(C)CCC1C | C1=CCCC1 | 124.183 | 37.022 | 1.6435 | 1 | 0 |
52,996 | 3.04796 | 0.96271 | 0.83916 | 1.6856 | 91 | -0.2214 | 0.0278 | 0.2492 | 1,486.0749 | 0.169654 | -365.950268 | -365.940609 | -365.939665 | -365.986394 | 34.928 | CC#CC12CN1CC2C | CC#CC12CN1CC2C | true | CCCC12CC1CC2C | C1CN2CC12 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
99,892 | 2.22122 | 1.27562 | 1.02043 | 3.9465 | 85.85 | -0.2946 | 0.044 | 0.3385 | 1,305.636 | 0.192904 | -367.222536 | -367.212307 | -367.211362 | -367.257733 | 37.968 | CCC(C)(C#N)C1CC1 | CCC(C)(C#N)C1CC1 | true | CCC(C)(CC)C1CC1 | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
24,680 | 3.77234 | 1.67799 | 1.18665 | 2.2502 | 79.19 | -0.188 | -0.0066 | 0.1814 | 990.3509 | 0.127361 | -400.782634 | -400.775915 | -400.774971 | -400.813661 | 26.997 | C1OC2=CC=CN2C=C1 | C1=Cn2cccc2OC1 | false | C1CCC2CCCC2C1 | C1=Cn2cccc2OC1 | 121.139 | 35.257 | 1.3512 | 2 | 0 |
125,119 | 3.30072 | 1.29214 | 0.93403 | 3.2421 | 77.02 | -0.2181 | -0.0003 | 0.2178 | 1,179.5411 | 0.111661 | -416.800221 | -416.791234 | -416.790289 | -416.83443 | 32.397 | CC1=C(O)NN=C1C#C | C#Cc1n[nH]c(O)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 122.127 | 32.9245 | 0.40502 | 2 | 2 |
17,058 | 3.7785 | 1.42044 | 1.22965 | 1.8859 | 75.47 | -0.2337 | 0.0881 | 0.3218 | 1,086.8838 | 0.176326 | -348.939796 | -348.9316 | -348.930656 | -348.972332 | 31.163 | CCC1C2OC1C2C | CCC1C2OC1C2C | true | CCC1C2CC1C2C | C1C2CC1O2 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
63 | 7.92874 | 3.8272 | 2.82581 | 0.6578 | 51.2 | -0.2589 | 0.0571 | 0.316 | 481.9854 | 0.112471 | -195.186772 | -195.180446 | -195.179502 | -195.215658 | 22.569 | CC(C)C#C | C#CC(C)C | false | CCC(C)C | 68.119 | 23.671 | 1.2756 | 0 | 0 | |
13,319 | 5.74719 | 1.24448 | 1.08757 | 4.9396 | 61.7 | -0.2719 | 0.0326 | 0.3045 | 1,046.06 | 0.119485 | -399.812439 | -399.804843 | -399.803898 | -399.846203 | 26.126 | N#CCC1OCCO1 | N#CCC1OCCO1 | true | CCCC1CCCC1 | C1COCO1 | 113.116 | 25.922 | 0.27298 | 3 | 0 |
98,407 | 2.89746 | 1.052 | 0.89915 | 2.9293 | 73.05 | -0.2418 | -0.0188 | 0.2229 | 1,359.7233 | 0.15478 | -460.156521 | -460.146081 | -460.145137 | -460.192151 | 36.877 | CC1OC1(C)C(=O)CO | CC1OC1(C)C(=O)CO | true | CCC(C)C1(C)CC1C | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
133,610 | 2.93266 | 1.3033 | 1.16908 | 2.7935 | 57.02 | -0.2648 | 0.0785 | 0.3433 | 1,065.054 | 0.121915 | -569.405896 | -569.397886 | -569.396941 | -569.439434 | 29.186 | FC(F)(F)C1CCCO1 | FC(F)(F)C1CCCO1 | true | CC(C)(C)C1CCCC1 | C1CCOC1 | 140.104 | 25.029 | 1.7277 | 1 | 0 |
48,915 | 2.57816 | 1.81328 | 1.42836 | 2.0312 | 75.91 | -0.2459 | -0.0399 | 0.2059 | 966.1465 | 0.148898 | -401.897989 | -401.890672 | -401.889727 | -401.930334 | 28.354 | O=CC12CC3C1CCN23 | O=CC12CC3C1CCN32 | false | CCC12CC3C1CCC32 | C1CN2C3CC2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
78,684 | 3.87184 | 1.23924 | 1.14386 | 2.2506 | 79.08 | -0.2348 | 0.0778 | 0.3126 | 1,147.795 | 0.170069 | -403.053889 | -403.045583 | -403.044639 | -403.086149 | 33.251 | CC1(C)C2C3C(O)C2N13 | CC1(C)C2C3C(O)C2N31 | false | CC1C2C3C1C2C3(C)C | C1C2C3CN2C13 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
52,168 | 3.72495 | 1.00276 | 0.90986 | 5.2783 | 68.96 | -0.2567 | 0.0109 | 0.2677 | 1,280.4086 | 0.135497 | -458.928799 | -458.920621 | -458.919677 | -458.962745 | 29.52 | O=COCC1C2COC12 | O=COCC1C2COC12 | true | CCCCC1C2CCC12 | C1OC2CC12 | 128.127 | 28.736 | -0.1958 | 3 | 0 |
17,297 | 3.28948 | 2.44591 | 1.91755 | 0.6832 | 66.82 | -0.2294 | 0.0573 | 0.2868 | 767.7294 | 0.142714 | -363.785036 | -363.778371 | -363.777426 | -363.815351 | 26.802 | CC12OCC1N1CC21 | CC12OCC1N1CC12 | false | CC12CCC1C1CC12 | C1OC2C1N1CC21 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
66,057 | 2.53765 | 1.22945 | 1.10394 | 2.2409 | 76.94 | -0.2652 | -0.0423 | 0.2228 | 1,175.9081 | 0.146118 | -401.968127 | -401.958902 | -401.957958 | -402.00265 | 33.156 | CC1(CCC1C#N)C=O | CC1(C=O)CCC1C#N | false | CCC1CCC1(C)CC | C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
53,413 | 4.0348 | 0.9259 | 0.83441 | 1.408 | 84.49 | -0.2431 | 0.0453 | 0.2884 | 1,447.3475 | 0.159242 | -385.856229 | -385.847374 | -385.846429 | -385.891504 | 32.208 | CC#CC1OCC2CC12 | CC#CC1OCC2CC21 | false | CCCC1CCC2CC12 | C1OCC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
103,420 | 2.28191 | 1.4986 | 1.2924 | 1.8924 | 81.57 | -0.2316 | 0.0623 | 0.2939 | 1,138.4591 | 0.192849 | -404.305651 | -404.296045 | -404.295101 | -404.339358 | 37.047 | CCC1(C)C(O)C2CN12 | CCC1(C)C(O)C2CN21 | false | CCC1(C)C(C)C2CC21 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
86,113 | 2.43159 | 1.68039 | 1.11901 | 1.8362 | 80.72 | -0.2265 | 0.0264 | 0.253 | 1,143.3502 | 0.171234 | -403.166696 | -403.158108 | -403.157164 | -403.199723 | 33.033 | CC1OC(C)=NC2CC12 | CC1=NC2CC2C(C)O1 | false | CC1CC(C)C2CC2C1 | C1=NC2CC2CO1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
20,209 | 3.1989 | 2.69642 | 2.10716 | 1.614 | 69.22 | -0.2385 | 0.0796 | 0.3181 | 735.5089 | 0.157877 | -347.808535 | -347.802585 | -347.801641 | -347.838453 | 24.595 | C1CC2OCC3C1C23 | C1CC2C3COC1C23 | false | C1CC2C3CCC1C23 | C1CC2C3COC1C23 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
13,384 | 5.53708 | 0.9879 | 0.88317 | 0.1523 | 83.34 | -0.2333 | 0.0315 | 0.2648 | 1,374.3732 | 0.201066 | -313.092791 | -313.084102 | -313.083158 | -313.126483 | 32.447 | CCCC1CC=CC1 | CCCC1CC=CC1 | true | CCCC1CCCC1 | C1=CCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
84,630 | 2.36208 | 1.86799 | 1.51197 | 1.9822 | 65.53 | -0.247 | -0.0339 | 0.2131 | 912.8798 | 0.112875 | -457.746813 | -457.739605 | -457.738661 | -457.778437 | 28.02 | OC1C=CC2OC1C2=O | O=C1C2C=CC(O)C1O2 | false | CC1CCC2CC1C2C | O=C1C2C=CCC1O2 | 126.111 | 28.8148 | -0.7464 | 3 | 1 |
69,995 | 2.88518 | 1.67445 | 1.58782 | 1.7054 | 80.07 | -0.2509 | 0.0903 | 0.3412 | 982.6369 | 0.185265 | -387.093132 | -387.085869 | -387.084924 | -387.124211 | 30.727 | CC12OC1C1CCC2C1 | CC12OC1C1CCC2C1 | true | CC12CC1C1CCC2C1 | C1CC2CC1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
50,500 | 3.67201 | 0.97168 | 0.90723 | 2.8928 | 69.78 | -0.269 | -0.0406 | 0.2284 | 1,273.8041 | 0.124278 | -437.90531 | -437.896885 | -437.895941 | -437.939993 | 29.462 | O=CC1COC(C1)C#N | N#CC1CC(C=O)CO1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
80,053 | 2.51402 | 1.96094 | 1.4827 | 1.5563 | 74.91 | -0.218 | -0.0079 | 0.21 | 946.8904 | 0.148691 | -401.912538 | -401.905006 | -401.904062 | -401.944053 | 30.316 | CC12C3C=CC(C1O)N23 | CC12C(O)C3C=CC1N32 | false | CC1C2CCC3C2C13C | C1=CC2C3CC1N23 | 123.155 | 32.9668 | -0.2578 | 2 | 1 |
70,083 | 2.55229 | 1.78662 | 1.34588 | 1.2557 | 79.89 | -0.2182 | 0.0193 | 0.2375 | 1,006.1147 | 0.160886 | -385.872194 | -385.864741 | -385.863797 | -385.903552 | 31.172 | OC12CC1C=CC1CC21 | OC12CC1C=CC1CC12 | false | CC12CC1CCC1CC12 | C1=CC2CC2C2CC12 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
117,953 | 2.06763 | 1.12825 | 0.80717 | 2.4356 | 77.12 | -0.2479 | 0.0066 | 0.2545 | 1,508.3035 | 0.178938 | -461.39155 | -461.380366 | -461.379422 | -461.429278 | 38.097 | CCOC(C)C(=O)OC | CCOC(C)C(=O)OC | true | CCCC(C)C(C)CC | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
42,126 | 2.6006 | 1.57351 | 1.07281 | 0.9976 | 78.13 | -0.2346 | 0.0243 | 0.259 | 1,133.729 | 0.160688 | -422.980358 | -422.972061 | -422.971117 | -423.012992 | 31.661 | C1COCOCC#CC1 | C1#CCOCOCCC1 | false | C1CCCCCCCC1 | C1#CCOCOCCC1 | 126.155 | 33.781 | 0.7743 | 2 | 0 |
116,690 | 4.91035 | 0.79067 | 0.72611 | 3.2037 | 79.7 | -0.2201 | 0.0107 | 0.2308 | 1,565.2371 | 0.145732 | -439.023972 | -439.014996 | -439.014052 | -439.058731 | 32.043 | COC=NC12CC1OC2 | COC=NC12COC1C2 | false | CCCCC12CCC1C2 | C1OC2CC12 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
23,156 | 2.30254 | 1.30052 | 0.93483 | 4.1357 | 76.92 | -0.2639 | -0.0172 | 0.2467 | 1,254.0833 | 0.134538 | -417.97091 | -417.961775 | -417.960831 | -418.005779 | 33.032 | CC1CC(=NO)C1C#N | CC1CC(=NO)C1C#N | true | CCC1CC(C)C1CC | N=C1CCC1 | 124.143 | 32.1055 | 0.99618 | 3 | 1 |
78,258 | 3.14616 | 1.30163 | 1.11772 | 2.783 | 73.66 | -0.2374 | -0.0446 | 0.1929 | 1,125.5117 | 0.146344 | -439.03327 | -439.024695 | -439.02375 | -439.066531 | 31.976 | CN1C2C1C(C=O)C2O | CN1C2C(O)C(C=O)C21 | false | CCC1C(C)C2C(C)C12 | C1CC2NC12 | 127.143 | 30.8998 | -1.1414 | 3 | 1 |
129,252 | 3.42254 | 1.67692 | 1.13352 | 4.5643 | 67.77 | -0.262 | -0.0572 | 0.2048 | 972.8206 | 0.091971 | -452.735916 | -452.729598 | -452.728654 | -452.766782 | 24.11 | N=C1OCC2=C1ON=C2 | N=C1OCc2cnoc21 | false | CC1CCC2CCCC12 | N=C1OCc2cnoc21 | 124.099 | 28.1207 | 0.53017 | 4 | 1 |
23,459 | 3.31763 | 1.34024 | 1.0324 | 1.9854 | 77.28 | -0.2303 | -0.0379 | 0.1923 | 1,123.2477 | 0.125195 | -437.843359 | -437.835907 | -437.834963 | -437.875297 | 29.018 | ON=C1C=CCC2OC12 | ON=C1C=CCC2OC12 | true | CCC1CCCC2CC12 | N=C1C=CCC2OC12 | 125.127 | 31.6395 | 0.5439 | 3 | 1 |
80,829 | 2.50962 | 1.68306 | 1.30297 | 2.9845 | 80.08 | -0.251 | 0.035 | 0.286 | 1,061.3041 | 0.171645 | -403.153132 | -403.144802 | -403.143858 | -403.185478 | 32.918 | CC1C2CC1(C)C(=N)O2 | CC1C2CC1(C)C(=N)O2 | true | CC1CC2CC1(C)C2C | N=C1OC2CC1C2 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
46,557 | 4.13256 | 1.13013 | 1.04088 | 2.5184 | 68.35 | -0.254 | 0.0521 | 0.3061 | 1,150.1228 | 0.138311 | -455.169111 | -455.161424 | -455.16048 | -455.201741 | 29.093 | O=C1NCC2(COC2)N1 | O=C1NCC2(COC2)N1 | true | CC1CCC2(CCC2)C1 | O=C1NCC2(COC2)N1 | 128.131 | 30.0844 | -0.9318 | 2 | 2 |
53,200 | 3.05291 | 1.01068 | 0.82968 | 2.4118 | 83.34 | -0.2315 | -0.0205 | 0.211 | 1,418.4316 | 0.134278 | -384.694862 | -384.685663 | -384.684719 | -384.73186 | 32.1 | CC#CC1C=CCC1=O | CC#CC1C=CCC1=O | true | CCCC1CCCC1C | O=C1CC=CC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
50,363 | 3.18109 | 1.25679 | 1.24818 | 3.8012 | 68.44 | -0.243 | -0.0348 | 0.2082 | 1,076.1313 | 0.135407 | -458.952608 | -458.944716 | -458.943771 | -458.986174 | 28.863 | O=CC1OC2CCC2O1 | O=CC1OC2CCC2O1 | true | CCC1CC2CCC2C1 | C1OC2CCC2O1 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
129,608 | 3.14248 | 1.2559 | 0.96985 | 2.3809 | 76.67 | -0.193 | 0.0239 | 0.2169 | 1,183.3958 | 0.125261 | -396.907532 | -396.898857 | -396.897913 | -396.941174 | 32.21 | NC1=C(CC#C)NN=C1 | C#CCc1[nH]ncc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 121.143 | 35.5371 | 0.1676 | 2 | 2 |
124,189 | 4.75491 | 0.77494 | 0.69479 | 2.0573 | 82.21 | -0.2356 | 0.0239 | 0.2595 | 1,612.3213 | 0.136597 | -380.871626 | -380.862528 | -380.861584 | -380.909096 | 31.555 | CC#CCC1=NNC=C1 | CC#CCc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 120.155 | 35.7417 | 0.9755 | 1 | 1 |
129,705 | 2.38415 | 1.91836 | 1.06418 | 3.1806 | 72.47 | -0.2073 | -0.0498 | 0.1575 | 1,034.9483 | 0.101849 | -469.996226 | -469.988558 | -469.987614 | -470.028132 | 29.566 | NC1=C(O)C(=N)ON=C1 | N=c1oncc(N)c1O | false | CC1CCCC(C)C1C | N=c1cccno1 | 127.103 | 28.4349 | -0.55813 | 5 | 3 |
15,223 | 2.70672 | 2.03936 | 1.72129 | 3.3232 | 63.67 | -0.2413 | -0.0591 | 0.1822 | 829.4798 | 0.115851 | -399.770732 | -399.76246 | -399.761516 | -399.803538 | 28.656 | CN1C(C=O)C1C=O | CN1C(C=O)C1C=O | true | CCC1C(C)C1CC | C1CN1 | 113.116 | 27.467 | -0.9332 | 3 | 0 |
76,640 | 2.83088 | 1.06635 | 0.90535 | 1.3349 | 90.3 | -0.21 | 0.0759 | 0.2859 | 1,426.6788 | 0.216982 | -368.371055 | -368.361061 | -368.360116 | -368.406475 | 37.155 | CC1C(C2CCC2)N1C | CC1C(C2CCC2)N1C | true | CC1C(C)C1C1CCC1 | C1CC(C2CN2)C1 | 125.215 | 38.354 | 1.489 | 1 | 0 |
67,921 | 2.02923 | 1.83064 | 1.18215 | 5.6165 | 70.85 | -0.2653 | -0.0205 | 0.2447 | 1,049.2289 | 0.112312 | -416.818011 | -416.809976 | -416.809032 | -416.850628 | 29.909 | CC12NC(=O)C1C2C#N | CC12NC(=O)C1C2C#N | true | CCC1C2C(C)CC12C | O=C1NC2CC12 | 122.127 | 29.1407 | -0.35552 | 2 | 1 |
3,825 | 10.09678 | 2.0721 | 1.71926 | 4.1925 | 46.41 | -0.3241 | -0.0819 | 0.2422 | 627.7821 | 0.045022 | -354.29246 | -354.287433 | -354.286489 | -354.321434 | 17.121 | N#CC1=NOC=N1 | N#Cc1ncon1 | false | CCC1CCCC1 | c1ncon1 | 95.061 | 19.013 | -0.05872 | 4 | 0 |
124,323 | 4.2977 | 1.09903 | 0.88084 | 2.8407 | 76.51 | -0.2122 | -0.0345 | 0.1777 | 1,267.1157 | 0.12501 | -434.114408 | -434.105869 | -434.104925 | -434.147849 | 31.156 | CC(=O)N1C=C(N)C=N1 | CC(=O)n1cc(N)cn1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 125.131 | 32.9399 | 0.1254 | 4 | 1 |
14,686 | 16.21454 | 0.51818 | 0.50689 | 1.5595 | 88.79 | -0.2276 | -0.0013 | 0.2263 | 2,119.2297 | 0.128051 | -346.560725 | -346.550838 | -346.549893 | -346.598949 | 32.439 | CC#CC#CCCO | CC#CC#CCCO | true | CCCCCCCC | 108.14 | 32.9288 | 0.3955 | 1 | 1 | |
110,195 | 2.94308 | 1.11318 | 0.89257 | 3.5501 | 67.07 | -0.267 | -0.0453 | 0.2217 | 1,263.1925 | 0.12288 | -475.041654 | -475.032688 | -475.031744 | -475.076207 | 31.42 | OCC1C(NC1=O)C=O | O=CC1NC(=O)C1CO | false | CCC1CC(C)C1CC | O=C1CCN1 | 129.115 | 28.5705 | -1.7078 | 3 | 2 |
106,922 | 3.77898 | 1.09316 | 0.97841 | 3.1114 | 79.71 | -0.2398 | -0.0206 | 0.2191 | 1,271.0991 | 0.171629 | -403.166482 | -403.157841 | -403.156897 | -403.199941 | 32.912 | CCC12CCC(=O)C1N2 | CCC12CCC(=O)C1N2 | true | CCC12CCC(C)C1C2 | O=C1CCC2NC12 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
57,627 | 3.15099 | 0.9431 | 0.90456 | 3.7217 | 79.47 | -0.2807 | 0.038 | 0.3187 | 1,380.9774 | 0.168973 | -403.14706 | -403.137155 | -403.13621 | -403.182201 | 36.074 | CC(C)(CC1CO1)C#N | CC(C)(C#N)CC1CO1 | false | CCC(C)(C)CC1CC1 | C1CO1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
15,603 | 2.63557 | 2.27933 | 1.57505 | 3.1121 | 60.94 | -0.2477 | -0.0318 | 0.2159 | 852.2291 | 0.129369 | -420.879908 | -420.872004 | -420.871059 | -420.912798 | 27.618 | CC1OCOC1C=O | CC1OCOC1C=O | true | CCC1CCCC1C | C1COCO1 | 116.116 | 26.351 | -0.0533 | 3 | 0 |
67,044 | 2.07291 | 1.96903 | 1.55972 | 1.2865 | 80.99 | -0.2354 | 0.0693 | 0.3047 | 1,005.5973 | 0.183488 | -387.076529 | -387.068377 | -387.067433 | -387.108387 | 33.365 | CC12CC3C(CC1)C23O | CC12CCC3C(C1)C32O | false | CC12CCC3C(C1)C32C | C1CC2C3CC1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
36,386 | 6.27941 | 0.65726 | 0.63537 | 4.1182 | 79.73 | -0.264 | 0.0312 | 0.2952 | 1,698.3969 | 0.134757 | -380.822591 | -380.813233 | -380.812289 | -380.858 | 33.327 | C#CCC1NC1CC#N | C#CCC1NC1CC#N | true | CCCC1CC1CCC | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
102,358 | 1.86683 | 1.33435 | 1.28601 | 4.5212 | 76.28 | -0.2616 | -0.0457 | 0.2159 | 1,193.1713 | 0.156373 | -419.217009 | -419.206429 | -419.205485 | -419.252717 | 36.886 | CCC(NC)(C=O)C#N | CCC(C#N)(C=O)NC | false | CCC(CC)(CC)CC | 126.159 | 33.7587 | 0.07708 | 3 | 1 | |
91,080 | 3.34885 | 1.46109 | 1.30296 | 1.3123 | 80.92 | -0.2304 | 0.0023 | 0.2326 | 1,047.8651 | 0.160464 | -385.846406 | -385.838945 | -385.838001 | -385.878089 | 30.05 | CC1OC2C3CC3C=C12 | CC1OC2C1=CC1CC12 | false | CC1CC2C1CC1CC12 | C1=C2COC2C2CC12 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
58,953 | 2.5916 | 1.32222 | 1.08025 | 2.2826 | 82.11 | -0.2209 | 0.0697 | 0.2906 | 1,237.4924 | 0.193037 | -404.30635 | -404.296608 | -404.295663 | -404.340611 | 36.895 | CC(O)C12CCN1C2C | CC(O)C12CCN1C2C | true | CC(C)C12CCC1C2C | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
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