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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
40,038 | 3.59874 | 1.5454 | 1.43404 | 2.0036 | 74.08 | -0.2268 | 0.0867 | 0.3135 | 956.6275 | 0.149801 | -401.879272 | -401.872667 | -401.871723 | -401.910087 | 27.49 | C1OC11CN2CC3C2C13 | C1C2C3C2C2(CO2)CN13 | false | C1C2CC3(CC3)C3C1C23 | C1C2C3C2C2(CO2)CN13 | 123.155 | 31.024 | -0.3008 | 2 | 0 |
73,143 | 2.48255 | 1.83912 | 1.578 | 1.0286 | 69.91 | -0.2345 | 0.0608 | 0.2953 | 930.4472 | 0.149123 | -439.03734 | -439.030124 | -439.029179 | -439.068522 | 29.415 | OC12COC1CN1CC21 | OC12COC1CN1CC12 | false | CC12CCC1CC1CC12 | C1OC2CN3CC3C12 | 127.143 | 30.0508 | -1.1859 | 3 | 1 |
90,017 | 3.4841 | 1.15413 | 1.01013 | 1.7082 | 74.34 | -0.2249 | -0.0346 | 0.1903 | 1,224.1403 | 0.145908 | -439.050291 | -439.041728 | -439.040784 | -439.083871 | 31.404 | CN1CC2(C1)OCC2=O | CN1CC2(C1)OCC2=O | true | CC1CC2(CCC2C)C1 | O=C1COC12CNC2 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
70,845 | 3.02425 | 1.76976 | 1.42842 | 1.3489 | 78.02 | -0.2334 | 0.0781 | 0.3115 | 967.4144 | 0.159023 | -385.820014 | -385.812508 | -385.811564 | -385.851245 | 31.225 | CC12CC3(O)C4C(C14)C23 | CC12CC3(O)C4C(C41)C23 | false | CC12CC3(C)C4C(C41)C23 | C1C2C3C1C1C2C31 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
22,245 | 2.88064 | 0.81908 | 0.68857 | 0.4373 | 82.84 | -0.2409 | 0.0158 | 0.2567 | 1,700.6149 | 0.190291 | -441.441645 | -441.430228 | -441.429284 | -441.478847 | 39.966 | COCC(C)C(C)=NO | COCC(C)C(C)=NO | true | CCCC(C)C(C)CC | 131.175 | 35.9355 | 1.119 | 3 | 1 | |
117,558 | 2.2709 | 0.96466 | 0.71613 | 3.9381 | 87.01 | -0.296 | 0.0362 | 0.3322 | 1,644.6171 | 0.193458 | -367.225867 | -367.215633 | -367.214688 | -367.2619 | 36.868 | CCCC(C#N)C1CC1 | CCCC(C#N)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
31,732 | 4.77592 | 0.85325 | 0.7407 | 2.4341 | 76.82 | -0.1897 | 0.0236 | 0.2132 | 1,518.8261 | 0.147659 | -439.094676 | -439.085494 | -439.08455 | -439.129133 | 33.361 | CNC1=COC(CO)=C1 | CNc1coc(CO)c1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 127.143 | 34.1775 | 0.8136 | 3 | 2 |
31,979 | 4.74109 | 0.92487 | 0.79445 | 2.5275 | 76.98 | -0.1716 | 0.0619 | 0.2335 | 1,447.0678 | 0.148502 | -435.284051 | -435.27471 | -435.273766 | -435.31894 | 33.175 | CNC1=NC=C(N1)OC | CNc1ncc(OC)[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 127.147 | 34.6864 | 0.46 | 3 | 2 |
104,960 | 2.54144 | 1.36317 | 1.05535 | 4.021 | 70.6 | -0.2919 | -0.095 | 0.1969 | 1,156.9998 | 0.121684 | -437.884834 | -437.875597 | -437.874653 | -437.919393 | 32.448 | CCC1(CO1)C(=O)C#N | CCC1(C(=O)C#N)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
107,424 | 2.7 | 1.45878 | 1.33322 | 2.1892 | 81.28 | -0.2185 | 0.0727 | 0.2911 | 1,097.0849 | 0.184391 | -383.227174 | -383.21908 | -383.218136 | -383.259619 | 32.407 | CCC12CN1CC1NC21 | CCC12CN1CC1NC12 | false | CCC12CC1CC1CC12 | C1C2NC2C2CN12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
122,391 | 3.04605 | 1.21015 | 1.03043 | 3.1361 | 71.59 | -0.2421 | 0.0641 | 0.3062 | 1,205.9703 | 0.159039 | -460.090922 | -460.082459 | -460.081514 | -460.124661 | 31.668 | OCCOC1C2COC12 | OCCOC1C2COC21 | false | CCCCC1C2CCC12 | C1OC2CC12 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
101,075 | 2.26732 | 1.20139 | 1.0281 | 2.4607 | 77.83 | -0.2477 | 0.0326 | 0.2803 | 1,261.0469 | 0.156951 | -422.97218 | -422.962454 | -422.96151 | -423.006679 | 36.624 | OCC(O)C1(CC1)C#C | C#CC1(C(O)CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
133,327 | 2.41441 | 1.84997 | 1.04817 | 5.4218 | 64.69 | -0.2309 | -0.0268 | 0.2041 | 1,016.9506 | 0.089563 | -494.051268 | -494.043811 | -494.042867 | -494.082917 | 28.679 | NC1=C(F)N=NC=C1O | Nc1c(O)cnnc1F | false | CC1CCCC(C)C1C | c1ccnnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
108,247 | 2.48361 | 1.33806 | 1.29772 | 2.5845 | 77.76 | -0.2429 | 0.0576 | 0.3005 | 1,141.1845 | 0.181789 | -424.196426 | -424.187272 | -424.186327 | -424.230384 | 34.713 | CC12CCC1(CO)OC2 | CC12CCC1(CO)OC2 | true | CCC12CCC1(C)CC2 | C1CC2OCC12 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
14,087 | 3.74874 | 1.66789 | 1.39516 | 2.8756 | 63.44 | -0.2559 | 0.024 | 0.2799 | 898.679 | 0.118596 | -399.771846 | -399.764432 | -399.763488 | -399.803542 | 27.535 | OC1CC11COC1=N | N=C1OCC12CC2O | false | CC1CCC12CC2C | N=C1OCC12CC2 | 113.116 | 26.7355 | -0.25513 | 3 | 2 |
12,000 | 3.30379 | 2.00995 | 1.77155 | 1.1429 | 72.34 | -0.2328 | 0.0128 | 0.2455 | 838.8866 | 0.153685 | -347.800444 | -347.79292 | -347.791976 | -347.831525 | 30.055 | CC1(O)C=CC2CC12 | CC1(O)C=CC2CC21 | false | CC1(C)CCC2CC21 | C1=CC2CC2C1 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
75,421 | 2.87395 | 1.23549 | 0.94125 | 2.8803 | 85.16 | -0.235 | -0.0094 | 0.2256 | 1,290.7693 | 0.183231 | -387.131354 | -387.122405 | -387.12146 | -387.165279 | 33.989 | CC1=CCCC(=O)CC1 | CC1=CCCC(=O)CC1 | true | CC1CCCC(C)CC1 | O=C1CCC=CCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
129,875 | 3.72384 | 1.15926 | 0.88491 | 4.601 | 71.59 | -0.2138 | -0.0314 | 0.1824 | 1,210.4712 | 0.10186 | -470.035917 | -470.027885 | -470.026941 | -470.06845 | 29.824 | NC1=CN(C=O)N=C1O | Nc1cn(C=O)nc1O | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 127.103 | 30.4527 | -0.7908 | 5 | 2 |
27,721 | 2.9072 | 1.36924 | 0.93143 | 3.0466 | 74.45 | -0.1901 | 0.0005 | 0.1906 | 1,158.8927 | 0.088868 | -452.753426 | -452.745263 | -452.744319 | -452.785846 | 30.797 | NC1=NC(O)=C(O1)C#C | C#Cc1oc(N)nc1O | false | CCC1CC(C)CC1C | c1cocn1 | 124.099 | 30.5152 | -0.0563 | 4 | 2 |
52,667 | 3.24551 | 0.8155 | 0.67627 | 2.3483 | 82.43 | -0.2449 | -0.0428 | 0.2021 | 1,658.946 | 0.155064 | -423.010928 | -423.000002 | -422.999058 | -423.048908 | 37.339 | CC#CC(C)C(O)C=O | CC#CC(C)C(O)C=O | true | CCCC(C)C(C)CC | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
104,339 | 2.96589 | 1.24508 | 1.11365 | 1.054 | 86.51 | -0.2404 | 0.0266 | 0.2671 | 1,238.7532 | 0.20547 | -388.308328 | -388.298951 | -388.298007 | -388.341823 | 36.689 | CCC1(C)CC=CCO1 | CCC1(C)CC=CCO1 | true | CCC1(C)CCCCC1 | C1=CCOCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
131,393 | 3.59588 | 1.17871 | 0.90898 | 3.7127 | 66.83 | -0.2251 | 0.0108 | 0.2359 | 1,195.3248 | 0.101713 | -470.007576 | -469.999432 | -469.998487 | -470.041105 | 29.271 | OC1=NNC=C1OC=N | N=COc1c[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 127.103 | 29.6642 | 0.10117 | 4 | 3 |
107,376 | 3.19257 | 1.30708 | 1.05057 | 3.8561 | 64.6 | -0.256 | 0.0413 | 0.2973 | 1,118.0953 | 0.124845 | -475.047439 | -475.039504 | -475.03856 | -475.080215 | 30.007 | OCC12CC1NC(=O)O2 | O=C1NC2CC2(CO)O1 | false | CCC12CC(C)CC1C2 | O=C1NC2CC2O1 | 129.115 | 27.8385 | -0.7704 | 3 | 2 |
711 | 7.83461 | 4.13288 | 3.97847 | 2.8506 | 48.92 | -0.2009 | 0.0708 | 0.2717 | 409.7592 | 0.097677 | -265.289023 | -265.284536 | -265.283592 | -265.316426 | 18.091 | N1C2C1C1NC21 | N1C2C1C1NC21 | true | C1C2C1C1CC21 | N1C2C1C1NC21 | 82.106 | 21.4234 | -1.3192 | 2 | 2 |
107,976 | 2.80531 | 1.35989 | 1.30323 | 0.6539 | 75.32 | -0.2376 | 0.0628 | 0.3004 | 1,109.9355 | 0.156264 | -422.929232 | -422.920528 | -422.919583 | -422.962558 | 32.982 | CCC12OC3C1OC23C | CCC12OC3C1OC32C | false | CCC12CC3C1CC32C | O1C2C3OC2C13 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
101,354 | 3.38926 | 0.78418 | 0.70348 | 1.8993 | 75.62 | -0.2542 | 0.0608 | 0.315 | 1,629.2876 | 0.180946 | -461.330618 | -461.320214 | -461.319269 | -461.366651 | 37.745 | OCC(O)C1CC1CO | OCC(O)C1CC1CO | true | CCC(C)C1CC1CC | C1CC1 | 132.159 | 31.7754 | -1.032 | 3 | 3 |
114,934 | 4.21244 | 0.86843 | 0.80163 | 1.1691 | 87.3 | -0.2229 | -0.0133 | 0.2097 | 1,449.4752 | 0.158609 | -385.871838 | -385.862699 | -385.861755 | -385.905945 | 34.26 | OCC1CC=C(C1)C#C | C#CC1=CCC(CO)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 122.167 | 36.7258 | 0.9483 | 1 | 1 |
2,707 | 7.53656 | 0.96634 | 0.92857 | 3.688 | 66.14 | -0.249 | 0.0345 | 0.2835 | 1,271.4557 | 0.159622 | -327.013034 | -327.004349 | -327.003405 | -327.047326 | 29.588 | CCCCNC=O | CCCCNC=O | true | CCCCCCC | 101.149 | 28.9747 | 0.5325 | 1 | 1 | |
55,190 | 2.68787 | 1.59181 | 1.4413 | 11.0637 | 70.82 | -0.1804 | -0.0031 | 0.1773 | 979.1526 | 0.149928 | -439.035457 | -439.027946 | -439.027002 | -439.0678 | 29.103 | [O-]C(=O)C1C[NH+]2CCC12 | O=C([O-])C1C[NH+]2CCC12 | false | CC(C)C1CC2CCC21 | C1C[NH+]2CCC12 | 127.143 | 27.5987 | -2.9767 | 2 | 1 |
31,160 | 1.98229 | 1.79671 | 0.99944 | 0.7229 | 76.07 | -0.1788 | 0.0407 | 0.2195 | 1,191.3611 | 0.146484 | -439.098316 | -439.088645 | -439.0877 | -439.133014 | 34.474 | COC1=C(N)OC=C1C | COc1c(C)coc1N | false | CCC1C(C)CCC1C | c1ccoc1 | 127.143 | 34.4094 | 1.17882 | 3 | 1 |
126,961 | 3.39805 | 1.03208 | 0.80155 | 0.722 | 72.31 | -0.1933 | 0.014 | 0.2073 | 1,398.7931 | 0.1368 | -451.325393 | -451.316124 | -451.31518 | -451.360046 | 32.797 | CCNC1=NNN=C1O | CCNc1n[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]n1 | 128.135 | 32.2112 | -0.0579 | 4 | 3 |
28,263 | 4.94035 | 1.20987 | 0.98389 | 2.7951 | 67.72 | -0.1992 | 0.0455 | 0.2448 | 1,121.4437 | 0.115286 | -453.969593 | -453.962233 | -453.961289 | -454.001575 | 27.521 | OC1=NC2=C(COC2)N1 | Oc1nc2c([nH]1)COC2 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)COC2 | 126.115 | 28.7455 | 0.1455 | 3 | 2 |
74,733 | 2.28651 | 2.13239 | 1.49845 | 2.1195 | 80.47 | -0.2198 | 0.0003 | 0.2201 | 961.3965 | 0.158957 | -385.762725 | -385.75527 | -385.754326 | -385.794069 | 30.838 | CC1=CC2OC11CCC21 | CC1=CC2OC13CCC23 | false | CC1CC2CC13CCC23 | C1=CC23CCC2C1O3 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
50,229 | 3.00178 | 1.56945 | 1.35871 | 1.7851 | 74.43 | -0.2231 | -0.0275 | 0.1956 | 989.8653 | 0.14785 | -401.876806 | -401.8694 | -401.868456 | -401.908797 | 29.027 | O=CC1CC2C3CC3N12 | O=CC1CC2C3CC3N12 | true | CCC1CC2C3CC3C12 | C1CN2C1C1CC12 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
40,481 | 3.92023 | 1.33511 | 1.21032 | 1.6513 | 68.66 | -0.2392 | 0.0463 | 0.2855 | 1,035.8883 | 0.12358 | -437.7284 | -437.721339 | -437.720395 | -437.760454 | 27.403 | C1NC1C12OC3C1OC23 | C1NC1C12OC3C1OC32 | false | C1CC1C12CC3C1CC32 | C1NC1C12OC3C1OC32 | 125.127 | 28.0557 | -1.1232 | 3 | 1 |
89,063 | 4.87979 | 0.6466 | 0.62088 | 1.9264 | 84.35 | -0.233 | 0.0924 | 0.3254 | 1,872.1117 | 0.192892 | -404.297892 | -404.288104 | -404.28716 | -404.333759 | 35.539 | CC1OC1CCN1CC1 | CC1OC1CCN1CC1 | true | CC1CC1CCC1CC1 | C(CN1CC1)C1CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
124,538 | 3.57403 | 0.95903 | 0.90603 | 3.1321 | 82.59 | -0.2029 | 0.0412 | 0.2441 | 1,400.4629 | 0.171824 | -399.359435 | -399.349769 | -399.348825 | -399.39423 | 35.79 | CC(C)C1=NNC(N)=C1 | CC(C)c1cc(N)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 125.175 | 37.0891 | 1.1153 | 2 | 2 |
102 | 7.53724 | 4.74514 | 3.54049 | 1.2483 | 49.79 | -0.2199 | 0.0931 | 0.313 | 432.5081 | 0.125556 | -212.438188 | -212.432286 | -212.431342 | -212.466725 | 20.993 | CC1CN1C | CC1CN1C | true | CC1CC1C | C1CN1 | 71.123 | 22.092 | 0.3203 | 1 | 0 |
35,348 | 3.74325 | 1.37942 | 1.24287 | 4.917 | 78.36 | -0.2406 | 0.0118 | 0.2524 | 1,025.0782 | 0.13755 | -380.735012 | -380.728048 | -380.727104 | -380.766236 | 28.334 | N#CC1NC23CC(C2)C13 | N#CC1NC23CC(C2)C13 | true | CCC1CC23CC(C2)C13 | C1NC23CC(C2)C13 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
128,629 | 3.1175 | 1.44874 | 0.9953 | 1.2351 | 63.89 | -0.2638 | -0.0899 | 0.1739 | 1,094.6986 | 0.090214 | -486.068749 | -486.061257 | -486.060313 | -486.101213 | 26.63 | COC1=NC(=O)NN=N1 | COc1nn[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnn[nH]1 | 128.091 | 26.9997 | -1.4315 | 5 | 1 |
80,466 | 2.31205 | 1.65993 | 1.43529 | 1.8814 | 71.83 | -0.2333 | -0.036 | 0.1973 | 1,002.287 | 0.147775 | -439.073642 | -439.065366 | -439.064422 | -439.106577 | 31.506 | CN1C2CC(O)C(=O)C12 | CN1C2CC(O)C(=O)C21 | false | CC1CC2C(C)C2C1C | O=C1CCC2NC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
6,850 | 3.45752 | 1.92276 | 1.66108 | 3.2359 | 64.32 | -0.2446 | 0.0281 | 0.2727 | 843.8949 | 0.142443 | -401.011472 | -401.003742 | -401.002798 | -401.043005 | 29.347 | CC1(O)COC=NC1 | CC1(O)CN=COC1 | false | CC1(C)CCCCC1 | C1=NCCCO1 | 115.132 | 29.9348 | -0.2041 | 3 | 1 |
90,375 | 2.30157 | 1.60023 | 1.30714 | 4.6771 | 72.29 | -0.2356 | 0.0119 | 0.2476 | 1,062.5477 | 0.146501 | -439.089125 | -439.080551 | -439.079607 | -439.12206 | 32.457 | CC1OC2C(=O)NC12C | CC1OC2C(=O)NC12C | true | CC1CC2(C)C(C)CC12 | O=C1NC2COC12 | 127.143 | 30.8827 | -0.3378 | 2 | 1 |
114,007 | 3.99145 | 0.71836 | 0.68882 | 4.297 | 78.56 | -0.2576 | 0.0249 | 0.2826 | 1,711.7388 | 0.169069 | -440.260968 | -440.250928 | -440.249984 | -440.297454 | 35.057 | CCC1OC1COC=N | CCC1OC1COC=N | true | CCCCC1CC1CC | C1CO1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
60,971 | 4.23905 | 0.8293 | 0.7362 | 2.2226 | 77.41 | -0.2194 | -0.0404 | 0.179 | 1,544.2357 | 0.168963 | -440.261831 | -440.252281 | -440.251337 | -440.296877 | 34.518 | CN1CC(C1)C(O)C=O | CN1CC(C(O)C=O)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 129.159 | 33.0578 | -0.8922 | 3 | 1 |
37,319 | 2.31341 | 2.23599 | 1.47052 | 1.2974 | 80.55 | -0.2138 | 0.072 | 0.2858 | 955.0373 | 0.174427 | -365.955055 | -365.948284 | -365.94734 | -365.985653 | 29.473 | C1C2C3CC3N3CC3C12 | C1C2C3CC3N3CC3C12 | true | C1C2C3CC3C3CC3C12 | C1C2C3CC3N3CC3C12 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
8,198 | 2.77402 | 2.43435 | 1.67573 | 1.2434 | 72.42 | -0.2246 | 0.0211 | 0.2458 | 842.7106 | 0.153436 | -347.802579 | -347.794924 | -347.793979 | -347.83376 | 30.337 | CC12CC1(O)C=CC2 | CC12CC=CC1(O)C2 | false | CC12CCCC1(C)C2 | C1=CC2CC2C1 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
77,351 | 2.92597 | 1.20029 | 0.90116 | 2.5715 | 73.49 | -0.2475 | -0.0355 | 0.212 | 1,253.6495 | 0.147508 | -439.146008 | -439.13704 | -439.136096 | -439.180461 | 32.221 | CC1C(CNC1=O)C=O | CC1C(=O)NCC1C=O | false | CCC1CCC(C)C1C | O=C1CCCN1 | 127.143 | 31.7277 | -0.4326 | 2 | 1 |
120,485 | 2.80554 | 0.88772 | 0.80904 | 0.3434 | 82.41 | -0.2476 | 0.0547 | 0.3023 | 1,583.5103 | 0.203782 | -425.41918 | -425.408543 | -425.407599 | -425.456023 | 38.347 | CCCC1OC(C)C1O | CCCC1OC(C)C1O | true | CCCC1CC(C)C1C | C1COC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
50,837 | 4.83209 | 0.83197 | 0.77665 | 5.564 | 75.52 | -0.2473 | -0.031 | 0.2163 | 1,480.3259 | 0.147495 | -439.124558 | -439.115543 | -439.114599 | -439.16013 | 31.678 | O=CNC(=O)C1CCC1 | O=CNC(=O)C1CCC1 | true | CCCC(C)C1CCC1 | C1CCC1 | 127.143 | 31.5477 | 0.0591 | 2 | 1 |
28,317 | 3.15119 | 1.46191 | 1.02695 | 1.3328 | 82.53 | -0.1709 | 0.0471 | 0.218 | 1,148.1957 | 0.150254 | -398.114992 | -398.106519 | -398.105575 | -398.147966 | 32.234 | NC1=CN2CCC2=C1N | Nc1cn2c(c1N)CC2 | false | CC1CC2CCC2C1C | c1cc2n(c1)CC2 | 123.159 | 36.9608 | 0.2086 | 3 | 2 |
49,266 | 2.79141 | 1.37603 | 0.94503 | 2.4706 | 70.15 | -0.2694 | -0.0862 | 0.1832 | 1,163.6172 | 0.113911 | -454.010607 | -454.002929 | -454.001985 | -454.043193 | 28.226 | O=CC1=NCCC(=O)N1 | O=CC1=NCCC(=O)N1 | true | CCC1CCCC(C)C1 | O=C1CCN=CN1 | 126.115 | 31.1257 | -0.8963 | 3 | 1 |
128,214 | 3.26311 | 1.41264 | 0.99191 | 4.3977 | 81.09 | -0.2028 | -0.0456 | 0.1572 | 1,142.6508 | 0.12491 | -434.04697 | -434.038483 | -434.037539 | -434.081055 | 30.683 | CNC1=CC=NOC1=N | CNc1ccnoc1=N | false | CCC1CCCCC1C | N=c1cccno1 | 125.131 | 31.9044 | 0.19577 | 4 | 2 |
114,747 | 2.38383 | 1.56676 | 1.19336 | 2.5813 | 74.6 | -0.2276 | 0.0702 | 0.2977 | 1,117.9751 | 0.171835 | -440.253013 | -440.244386 | -440.243442 | -440.286264 | 32.988 | COC1CC2NC2C1O | COC1CC2NC2C1O | true | CCC1CC2CC2C1C | C1CC2NC2C1 | 129.159 | 32.1325 | -0.8936 | 3 | 2 |
105,866 | 2.23929 | 1.51836 | 1.13686 | 1.0244 | 66.21 | -0.2546 | 0.0086 | 0.2633 | 1,096.1473 | 0.123102 | -474.973017 | -474.964462 | -474.963518 | -475.006663 | 31.636 | OCC12C(O)C1OC2=N | N=C1OC2C(O)C12CO | false | CCC12C(C)CC1C2C | N=C1OC2CC12 | 129.115 | 28.1253 | -1.28433 | 4 | 3 |
132,471 | 3.23228 | 1.40458 | 0.97911 | 3.939 | 67.18 | -0.2056 | -0.0413 | 0.1643 | 1,077.642 | 0.090267 | -494.06666 | -494.059412 | -494.058468 | -494.098341 | 27.929 | OC1=CN=C(F)C(=N)N1 | N=c1[nH]c(O)cnc1F | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 129.094 | 26.0652 | -0.26613 | 3 | 3 |
109,270 | 3.00802 | 1.09885 | 0.87928 | 0.3074 | 93.53 | -0.2253 | 0.0263 | 0.2516 | 1,419.7771 | 0.206937 | -351.173108 | -351.163751 | -351.162807 | -351.207823 | 35.545 | CCC1=CCC=CCC1 | CCC1=CCC=CCC1 | true | CCC1CCCCCC1 | C1=CCCC=CC1 | 122.211 | 41.365 | 3.0629 | 0 | 0 |
129,191 | 6.88663 | 0.86914 | 0.77888 | 1.8782 | 64.01 | -0.2153 | -0.0305 | 0.1847 | 1,342.8269 | 0.089734 | -486.086798 | -486.078846 | -486.077902 | -486.119929 | 28.34 | N=C1NN=C(N1)OC=O | N=c1[nH]nc(OC=O)[nH]1 | false | CCCC1CCC(C)C1 | N=c1[nH]cn[nH]1 | 128.091 | 25.4851 | -1.24753 | 4 | 3 |
70,964 | 4.1467 | 1.23036 | 1.11267 | 3.3531 | 77.82 | -0.2573 | 0.0089 | 0.2663 | 1,110.7612 | 0.13657 | -380.826218 | -380.818561 | -380.817617 | -380.85812 | 29.785 | CC12CC3(CN1C23)C#N | CC12CC3(C#N)CN1C32 | false | CCC12CC3C1C3(C)C2 | C1C2CN3C1C23 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
112,128 | 2.9635 | 1.21314 | 0.95566 | 1.8339 | 83.28 | -0.2402 | 0.0061 | 0.2463 | 1,288.4817 | 0.171623 | -403.149929 | -403.140965 | -403.140021 | -403.184641 | 32.941 | CCC1C=CCOC=N1 | CCC1C=CCOC=N1 | true | CCC1CCCCCC1 | C1=CCOC=NC1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
12,809 | 3.50136 | 2.00705 | 1.56487 | 1.2552 | 72.5 | -0.2236 | 0.0213 | 0.2449 | 864.6115 | 0.155162 | -347.80439 | -347.797274 | -347.79633 | -347.835113 | 28.913 | OC12CC1CCC=C2 | OC12C=CCCC1C2 | false | CC12CCCCC1C2 | C1=CC2CC2CC1 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
95,945 | 2.06372 | 1.50154 | 1.24264 | 1.686 | 78.42 | -0.2503 | -0.0287 | 0.2216 | 1,150.3353 | 0.181256 | -424.249197 | -424.239602 | -424.238658 | -424.28411 | 35.245 | CC1OCCC1(C)C=O | CC1OCCC1(C)C=O | true | CCC1(C)CCCC1C | C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
129,445 | 4.44908 | 1.12567 | 0.89837 | 5.6198 | 58.04 | -0.2798 | -0.0693 | 0.2104 | 1,166.1671 | 0.077963 | -505.973124 | -505.965384 | -505.96444 | -506.005895 | 27.743 | NC(=O)C1=NC(O)=NO1 | NC(=O)c1nc(O)no1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 129.075 | 24.4807 | -1.1259 | 5 | 2 |
68,392 | 2.5101 | 1.94057 | 1.42224 | 1.3472 | 77.31 | -0.2383 | 0.0761 | 0.3144 | 974.5401 | 0.173872 | -403.122127 | -403.114933 | -403.113989 | -403.15305 | 30.823 | OC12CC(C1)CC1NC21 | OC12CC(CC3NC31)C2 | false | CC12CC(CC3CC31)C2 | C1C2CC1C1NC1C2 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
16,057 | 3.44218 | 1.74224 | 1.44793 | 3.1883 | 70.64 | -0.2442 | -0.0259 | 0.2183 | 916.0729 | 0.141544 | -363.827192 | -363.819538 | -363.818593 | -363.859014 | 28.567 | CN1C2CCC12C=O | CN1C2CCC21C=O | false | CCC12CCC1C2C | C1CC2NC12 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
70,216 | 3.10084 | 1.32685 | 1.10257 | 2.5441 | 74.72 | -0.2373 | -0.0135 | 0.2238 | 1,128.0763 | 0.159621 | -423.043371 | -423.035105 | -423.034161 | -423.076498 | 32.268 | OC12CC1CC(=O)CC2 | O=C1CCC2(O)CC2C1 | false | CC1CCC2(C)CC2C1 | O=C1CCC2CC2C1 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
54,650 | 3.9804 | 1.02299 | 0.8221 | 1.8264 | 72.61 | -0.2468 | -0.0371 | 0.2097 | 1,311.7794 | 0.123467 | -437.95561 | -437.946841 | -437.945897 | -437.989985 | 31.501 | NC(=O)C1=CCC(=O)C1 | NC(=O)C1=CCC(=O)C1 | true | CC1CCC(C(C)C)C1 | O=C1CC=CC1 | 125.127 | 31.5184 | -0.239 | 2 | 1 |
66,078 | 2.32259 | 1.36637 | 1.15846 | 1.9374 | 74.99 | -0.2601 | -0.0365 | 0.2237 | 1,134.6542 | 0.131951 | -421.77635 | -421.766942 | -421.765998 | -421.811269 | 33.665 | CC1(OCC1C=O)C#C | C#CC1(C)OCC1C=O | false | CCC1CCC1(C)CC | C1COC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
90,989 | 2.79323 | 1.8779 | 1.37238 | 0.4003 | 66.76 | -0.2438 | 0.0569 | 0.3007 | 943.874 | 0.135372 | -458.894284 | -458.886938 | -458.885994 | -458.9257 | 29.576 | CC1OC2C3OC2C13O | CC1OC2C3OC2C13O | true | CC1CC2C3CC2C13C | C1OC2C3OC2C13 | 128.127 | 27.9458 | -0.7142 | 3 | 1 |
39,760 | 4.88003 | 1.31203 | 1.20439 | 2.2064 | 75.72 | -0.2393 | 0.0823 | 0.3215 | 1,045.649 | 0.150037 | -401.865037 | -401.858452 | -401.857508 | -401.89577 | 27.44 | C1NC11C2C3COC2C13 | C1OC2C3C1C2C31CN1 | false | C1CC2C3C1C2C31CC1 | C1OC2C3C1C2C31CN1 | 123.155 | 30.9437 | -0.397 | 2 | 1 |
35,553 | 2.57832 | 1.63491 | 1.47571 | 4.0939 | 70.97 | -0.248 | 0.0278 | 0.2758 | 963.0007 | 0.138699 | -418.000925 | -417.993523 | -417.992578 | -418.032968 | 28.336 | N#CC1CC2OCC2N1 | N#CC1CC2OCC2N1 | true | CCC1CC2CCC2C1 | C1CC2OCC2N1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
20,374 | 6.2443 | 1.44857 | 1.29803 | 6.1553 | 65.91 | -0.248 | 0.0159 | 0.264 | 928.3132 | 0.121212 | -358.835303 | -358.828691 | -358.827747 | -358.867214 | 24.414 | C1CC1N1C=NN=C1 | c1nncn1C1CC1 | false | C1CCC(C2CC2)C1 | c1nncn1C1CC1 | 109.132 | 28.293 | 0.613 | 3 | 0 |
13,455 | 3.55627 | 1.1222 | 1.04825 | 2.4129 | 71.13 | -0.2332 | 0.045 | 0.2782 | 1,234.0633 | 0.175482 | -386.119219 | -386.109839 | -386.108894 | -386.153508 | 34.272 | CCCC1C(O)C1O | CCCC1C(O)C1O | true | CCCC1C(C)C1C | C1CC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
42,536 | 5.96559 | 1.09505 | 1.03494 | 3.2441 | 68.04 | -0.2767 | -0.0503 | 0.2264 | 1,081.193 | 0.089416 | -415.521876 | -415.515153 | -415.514209 | -415.553282 | 25.308 | O=C1C2C3C(C#N)N2C13 | N#CC1C2C3C(=O)C2N13 | false | CCC1C2C3C(C)C2C13 | O=C1C2C3CN2C13 | 120.111 | 27.313 | -0.85612 | 3 | 0 |
126,830 | 4.6293 | 0.99063 | 0.8622 | 3.0082 | 77.87 | -0.2604 | -0.0343 | 0.2261 | 1,320.7644 | 0.112559 | -412.947599 | -412.93931 | -412.938366 | -412.981357 | 29.539 | CCN1N=NC(=N1)C#C | C#Cc1nnn(CC)n1 | false | CCC1CCC(CC)C1 | c1nn[nH]n1 | 122.131 | 31.426 | -0.3257 | 4 | 0 |
29,232 | 3.26038 | 1.43945 | 0.99858 | 3.848 | 64.57 | -0.2165 | -0.0445 | 0.172 | 1,068.907 | 0.090941 | -489.958627 | -489.951273 | -489.950329 | -489.99039 | 28.115 | OC1=CNC(=O)N=C1O | O=c1nc(O)c(O)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1nccc[nH]1 | 128.087 | 28.1873 | -0.8189 | 4 | 3 |
3,853 | 3.8287 | 3.46537 | 1.84166 | 3.9564 | 52.4 | -0.2116 | 0.0146 | 0.2262 | 638.4912 | 0.092885 | -352.864008 | -352.85753 | -352.856586 | -352.894137 | 23.565 | NC1=C(N)N=NN1 | Nc1nn[nH]c1N | false | CC1CCCC1C | c1c[nH]nn1 | 99.097 | 25.2075 | -1.0309 | 4 | 3 |
53,533 | 3.7058 | 0.77694 | 0.72909 | 1.9808 | 80.8 | -0.2401 | 0.0535 | 0.2936 | 1,622.9189 | 0.155703 | -422.980649 | -422.970144 | -422.9692 | -423.017319 | 37.485 | CC#CCC1(O)CC1O | CC#CCC1(O)CC1O | true | CCCCC1(C)CC1C | C1CC1 | 126.155 | 33.6406 | -0.1045 | 2 | 2 |
84,919 | 2.25658 | 1.8481 | 1.30336 | 2.9799 | 79.42 | -0.2388 | 0.0165 | 0.2553 | 1,042.3121 | 0.174079 | -403.127832 | -403.120155 | -403.119211 | -403.159562 | 31.417 | OC1C=CCCC2NC12 | OC1C=CCCC2NC12 | true | CC1CCCCC2CC12 | C1=CCC2NC2CC1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
121,427 | 4.52089 | 0.68493 | 0.60933 | 0.7558 | 80.38 | -0.2512 | -0.0253 | 0.2259 | 1,778.0042 | 0.157813 | -456.373482 | -456.363232 | -456.362288 | -456.410439 | 35.531 | CC(NC=O)=NCCO | CC(=NCCO)NC=O | false | CCCCC(C)CCC | 130.147 | 34.2615 | -0.8569 | 3 | 2 | |
132,465 | 3.18079 | 1.3995 | 0.97189 | 3.4199 | 68.13 | -0.2047 | -0.0392 | 0.1656 | 1,085.1485 | 0.088586 | -497.878489 | -497.871128 | -497.870184 | -497.910355 | 28.114 | OC1=CC=C(F)C(=N)O1 | N=c1oc(O)ccc1F | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 129.09 | 26.1855 | 0.60377 | 3 | 2 |
23,176 | 2.39488 | 1.61632 | 1.05094 | 0.5799 | 82.14 | -0.2175 | 0.009 | 0.2265 | 1,140.8692 | 0.147519 | -401.912027 | -401.903877 | -401.902933 | -401.944639 | 31.867 | ON=C1CC=CC11CC1 | ON=C1CC=CC12CC2 | false | CCC1CCCC12CC2 | N=C1CC=CC12CC2 | 123.155 | 34.6455 | 1.5567 | 2 | 1 |
83,364 | 2.02292 | 1.9313 | 1.52196 | 1.5229 | 83.88 | -0.2319 | 0.0773 | 0.3091 | 1,051.5647 | 0.20756 | -388.318299 | -388.309845 | -388.308901 | -388.350511 | 34.387 | CC1C2CCC1(C)OC2 | CC1C2CCC1(C)OC2 | true | CC1C2CCC1(C)CC2 | C1CC2CC1CO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
90,554 | 3.25789 | 1.13292 | 1.06958 | 3.5531 | 73.64 | -0.2436 | 0.0209 | 0.2645 | 1,181.9718 | 0.147936 | -439.071938 | -439.063565 | -439.062621 | -439.106494 | 30.744 | OC1CC2C1CN2C=O | O=CN1CC2C(O)CC21 | false | CCC1CC2C(C)CC12 | C1CC2NCC12 | 127.143 | 30.6718 | -0.7922 | 2 | 1 |
77,939 | 2.23279 | 1.7428 | 1.11934 | 3.5666 | 76.44 | -0.2202 | 0.0683 | 0.2885 | 1,125.0758 | 0.168737 | -440.193252 | -440.184059 | -440.183115 | -440.22702 | 35.717 | CN1C2C(O)C1C2(C)O | CN1C2C(O)C1C2(C)O | true | CC1C2C(C)C1C2(C)C | C1C2CC1N2 | 129.159 | 31.9696 | -1.2055 | 3 | 2 |
42,449 | 3.27909 | 0.96877 | 0.88894 | 1.6945 | 67.83 | -0.2738 | -0.0123 | 0.2615 | 1,322.2199 | 0.109702 | -457.722583 | -457.713585 | -457.712641 | -457.75818 | 31.148 | O=C(OCC#C)C1CO1 | C#CCOC(=O)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 126.111 | 29.532 | -0.4384 | 3 | 0 |
105,007 | 2.44422 | 1.26806 | 1.03599 | 1.7031 | 76.81 | -0.2562 | 0.0259 | 0.2821 | 1,238.0827 | 0.155625 | -422.964444 | -422.954339 | -422.953395 | -422.999756 | 36.924 | CCC1(CO1)C(O)C#C | C#CC(O)C1(CC)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
19,905 | 4.46625 | 1.49705 | 1.34534 | 1.5145 | 74.64 | -0.2132 | 0.0651 | 0.2783 | 997.0095 | 0.166031 | -327.826999 | -327.81957 | -327.818626 | -327.858805 | 29.17 | CCC1C2C3CC3N12 | CCC1C2C3CC3N12 | true | CCC1C2C3CC3C12 | C1C2C1N1CC21 | 109.172 | 31.601 | 0.8513 | 1 | 0 |
30,421 | 3.17604 | 1.16617 | 0.86709 | 3.6539 | 83.46 | -0.1777 | 0.0403 | 0.218 | 1,363.6919 | 0.157449 | -419.245326 | -419.23516 | -419.234216 | -419.28079 | 35.578 | CN=C1NC(C)=C(C)O1 | CN=c1[nH]c(C)c(C)o1 | false | CCC1CC(C)C(C)C1 | N=c1[nH]cco1 | 126.159 | 34.0197 | 0.75504 | 2 | 1 |
125,503 | 3.53442 | 1.15284 | 0.87492 | 5.5516 | 78.62 | -0.2153 | -0.0347 | 0.1806 | 1,268.3755 | 0.124624 | -434.105273 | -434.096643 | -434.095699 | -434.138502 | 31.499 | CC1=NN(C=O)C=C1N | Cc1nn(C=O)cc1N | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 125.131 | 33.5249 | -0.18798 | 4 | 1 |
59,098 | 2.15781 | 1.4422 | 1.12445 | 2.5846 | 78.59 | -0.2447 | -0.0249 | 0.2198 | 1,207.8812 | 0.180402 | -424.241571 | -424.231777 | -424.230833 | -424.276332 | 36.668 | CC(O)C1C(C)CC1=O | CC(O)C1C(=O)CC1C | false | CC(C)C1C(C)CC1C | O=C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
85,301 | 2.40901 | 1.79322 | 1.28105 | 3.4519 | 80.44 | -0.25 | 0.0355 | 0.2855 | 1,055.3422 | 0.173405 | -403.164036 | -403.156298 | -403.155353 | -403.196098 | 31.039 | CC1OC(=N)C2CC1C2 | CC1OC(=N)C2CC1C2 | true | CC1CC(C)C2CC1C2 | N=C1OCC2CC1C2 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
98,637 | 4.76477 | 0.85036 | 0.73778 | 2.4795 | 75.07 | -0.2504 | -0.0418 | 0.2086 | 1,504.3672 | 0.145302 | -439.118957 | -439.109469 | -439.108525 | -439.154697 | 33.05 | CCC(=O)N1CC(=O)C1 | CCC(=O)N1CC(=O)C1 | true | CCC(C)C1CC(C)C1 | O=C1CNC1 | 127.143 | 31.878 | -0.1923 | 2 | 0 |
116,828 | 17.01351 | 0.38228 | 0.37565 | 4.5919 | 97.57 | -0.2627 | -0.0838 | 0.1789 | 2,735.9813 | 0.109065 | -420.56349 | -420.553342 | -420.552397 | -420.600646 | 32.721 | COCC#CC#CC=O | COCC#CC#CC=O | true | CCCCCCCCC | 122.123 | 33.492 | -0.1615 | 2 | 0 | |
34,199 | 4.01925 | 1.3973 | 1.23825 | 1.1504 | 78.31 | -0.2456 | 0.0351 | 0.2807 | 1,016.8254 | 0.136203 | -384.60693 | -384.599843 | -384.598899 | -384.638135 | 29.029 | C#CC12CC3OC(C1)C23 | C#CC12CC3OC(C1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CC3OC1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
9,353 | 5.46975 | 0.9084 | 0.85559 | 1.5141 | 69.15 | -0.2242 | 0.0151 | 0.2393 | 1,409.6375 | 0.163927 | -402.224593 | -402.214763 | -402.213819 | -402.260391 | 33.261 | CCNCC(=O)OC | CCNCC(=O)OC | true | CCCCC(C)CC | 117.148 | 30.5597 | -0.2311 | 3 | 1 | |
38,414 | 3.68007 | 1.35103 | 1.23812 | 1.7661 | 79.09 | -0.2393 | 0.0248 | 0.2641 | 1,063.7214 | 0.160257 | -385.860261 | -385.852964 | -385.85202 | -385.891936 | 29.533 | C1C2OC2C11CC=CC1 | C1=CCC2(C1)CC1OC12 | false | C1CCC2(C1)CC1CC12 | C1=CCC2(C1)CC1OC12 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
15,961 | 3.10801 | 1.92704 | 1.36017 | 3.6939 | 65.52 | -0.2786 | 0.0193 | 0.2979 | 895.7131 | 0.118988 | -362.644555 | -362.637363 | -362.636419 | -362.676259 | 26.566 | N#CC1CCC11CO1 | N#CC1CCC12CO2 | false | CCC1CCC12CC2 | C1CC2(C1)CO2 | 109.128 | 27.02 | 0.68898 | 2 | 0 |
91,618 | 2.231 | 2.02937 | 1.4703 | 3.5156 | 70.23 | -0.2136 | -0.0121 | 0.2015 | 946.6633 | 0.149893 | -439.091166 | -439.083831 | -439.082887 | -439.122844 | 29.406 | OC1CN2CC1C(=O)C2 | O=C1CN2CC(O)C1C2 | false | CC1CC2CC(C)C1C2 | O=C1CN2CCC1C2 | 127.143 | 30.9438 | -1.1382 | 3 | 1 |
118,341 | 2.03113 | 0.98484 | 0.70275 | 2.6665 | 90.29 | -0.2432 | -0.0171 | 0.2261 | 1,715.5213 | 0.225408 | -389.516747 | -389.504939 | -389.503995 | -389.554996 | 41.67 | CCCC(C=O)C(C)C | CCCC(C=O)C(C)C | true | CCCC(CC)C(C)C | 128.215 | 39.3 | 2.2576 | 1 | 0 |
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