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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
17,839 | 3.48131 | 1.49621 | 1.3264 | 0.2314 | 81.42 | -0.2463 | 0.0862 | 0.3325 | 1,065.4608 | 0.200614 | -313.047556 | -313.039074 | -313.03813 | -313.080372 | 32.805 | CC(C)C1C2CCC12 | CC(C)C1C2CCC21 | false | CC(C)C1C2CCC21 | C1CC2CC12 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
96,849 | 3.23878 | 1.08835 | 0.89947 | 2.8756 | 85.67 | -0.2374 | 0.0382 | 0.2755 | 1,392.7425 | 0.193514 | -404.382393 | -404.372444 | -404.3715 | -404.418099 | 36.357 | CN=C1CC(C)C(C)O1 | CN=C1CC(C)C(C)O1 | true | CCC1CC(C)C(C)C1 | N=C1CCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
10,966 | 2.77172 | 2.64416 | 1.89531 | 1.3658 | 66.52 | -0.247 | -0.001 | 0.246 | 759.715 | 0.119071 | -362.636502 | -362.629636 | -362.628692 | -362.667314 | 26.4 | CC12NC(C=C1)C2=O | CC12C=CC(N1)C2=O | false | CC1C2CCC1(C)C2 | O=C1C2C=CC1N2 | 109.128 | 29.4757 | -0.1442 | 2 | 1 |
113,446 | 2.41309 | 1.2219 | 0.96121 | 1.1315 | 86.92 | -0.2308 | 0.0761 | 0.3069 | 1,350.0685 | 0.204201 | -388.256125 | -388.246305 | -388.245361 | -388.29136 | 36.79 | COC1CC11CC(C)C1 | COC1CC12CC(C)C2 | false | CCC1CC12CC(C)C2 | C1CC2(C1)CC2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
113,456 | 3.95769 | 0.99838 | 0.95675 | 1.4738 | 83.58 | -0.2236 | 0.0807 | 0.3043 | 1,354.5307 | 0.18152 | -387.032609 | -387.023885 | -387.022941 | -387.066104 | 33.817 | CCC1CC11OC2CC12 | CCC1CC12OC1CC12 | false | CCC1CC12CC1CC12 | C1C2OC3(CC3)C12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
121,766 | 4.13852 | 0.60352 | 0.54484 | 2.4118 | 74.15 | -0.2415 | 0.0363 | 0.2778 | 1,999.1712 | 0.169176 | -477.443402 | -477.432398 | -477.431454 | -477.481715 | 37.487 | OCCNC(=O)CCO | O=C(CCO)NCCO | false | CCCCC(C)CCC | 133.147 | 31.7983 | -1.5227 | 3 | 3 | |
58,367 | 2.08444 | 1.16433 | 0.90639 | 3.4556 | 84.96 | -0.2787 | 0.0198 | 0.2985 | 1,368.4969 | 0.168264 | -366.004756 | -365.994286 | -365.993342 | -366.040399 | 37.947 | CC(C)C(CC#N)C#C | C#CC(CC#N)C(C)C | false | CCCC(CC)C(C)C | 121.183 | 37.391 | 1.80548 | 1 | 0 | |
15,829 | 3.10758 | 1.23972 | 0.94127 | 0.9836 | 82.8 | -0.2293 | 0.0895 | 0.3187 | 1,323.5289 | 0.21078 | -330.306225 | -330.296551 | -330.295607 | -330.340655 | 35.633 | CCCC(C)N1CC1 | CCCC(C)N1CC1 | true | CCCC(C)C1CC1 | C1CN1 | 113.204 | 35.943 | 1.4906 | 1 | 0 |
94,983 | 2.76641 | 1.77947 | 1.36005 | 0.9736 | 67.62 | -0.2417 | 0.0445 | 0.2863 | 953.2383 | 0.135982 | -458.849926 | -458.842638 | -458.841694 | -458.881661 | 28.871 | OC1COC2C3CC12O3 | OC1COC2C3CC12O3 | true | CC1CCC2C3CC12C3 | C1CC23CC(O2)C3O1 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
72,250 | 2.45612 | 1.70044 | 1.46833 | 1.2486 | 74.58 | -0.225 | 0.0725 | 0.2974 | 1,001.5786 | 0.159605 | -422.996708 | -422.988736 | -422.987792 | -423.028602 | 31.722 | CC12CC3OCC1C23O | CC12CC3OCC1C32O | false | CC12CC3CCC1C32C | C1OC2CC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
113,568 | 3.73253 | 1.031 | 0.93588 | 0.9194 | 86.83 | -0.2185 | 0.0284 | 0.247 | 1,350.9279 | 0.182404 | -387.077197 | -387.068219 | -387.067274 | -387.111456 | 33.698 | COC1CC11CCC=C1 | COC1CC12C=CCC2 | false | CCC1CC12CCCC2 | C1=CC2(CC1)CC2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
87,629 | 2.55321 | 1.52099 | 1.22352 | 1.9202 | 72.8 | -0.2275 | 0.0226 | 0.2502 | 1,072.2576 | 0.14736 | -439.083507 | -439.07507 | -439.074125 | -439.116745 | 32.033 | CC1OC=NC11CC1O | CC1OC=NC12CC2O | false | CC1CCCC12CC2C | C1=NC2(CC2)CO1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
70,381 | 2.44081 | 1.51544 | 1.31765 | 1.0997 | 81.53 | -0.2489 | 0.0337 | 0.2825 | 1,077.7179 | 0.156693 | -385.828648 | -385.819472 | -385.818527 | -385.86179 | 35.682 | CC12CC1CC2(O)C#C | C#CC1(O)CC2CC21C | false | CCC1(C)CC2CC21C | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
2,108 | 4.65835 | 2.37045 | 1.71484 | 1.8636 | 59.82 | -0.2568 | 0.0839 | 0.3408 | 752.9165 | 0.150133 | -346.859945 | -346.853304 | -346.85236 | -346.890219 | 25.234 | CC1COCOC1 | CC1COCOC1 | true | CC1CCCCC1 | C1COCOC1 | 102.133 | 25.935 | 0.6268 | 2 | 0 |
48,626 | 3.35038 | 1.4075 | 1.19307 | 3.0027 | 75.04 | -0.2443 | -0.0302 | 0.2141 | 1,072.339 | 0.160169 | -423.023153 | -423.015381 | -423.014436 | -423.055646 | 30.289 | O=CC12CC(C1)CCO2 | O=CC12CC(CCO1)C2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
101,815 | 2.53872 | 0.8665 | 0.79332 | 2.3503 | 78.82 | -0.261 | 0.0579 | 0.3189 | 1,596.9252 | 0.202874 | -462.555112 | -462.543845 | -462.5429 | -462.59243 | 40.538 | CC(O)COC(C)CO | CC(O)COC(C)CO | true | CCC(C)CCC(C)C | 134.175 | 34.1806 | -0.2354 | 3 | 2 | |
80,860 | 2.15123 | 1.65961 | 1.36114 | 1.1667 | 85.07 | -0.2563 | 0.0809 | 0.3372 | 1,113.2711 | 0.206342 | -388.289907 | -388.280863 | -388.279919 | -388.322693 | 36.231 | CC1C2CC1(C)C(O)C2 | CC1C2CC(O)C1(C)C2 | false | CC1CC2CC1(C)C2C | C1CC2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
27,034 | 3.00671 | 1.3911 | 0.95107 | 4.5284 | 57.95 | -0.258 | -0.0458 | 0.2122 | 1,079.7361 | 0.053646 | -508.611044 | -508.603779 | -508.602834 | -508.64317 | 25.71 | OC1=C(OC(=O)O1)C#N | N#Cc1oc(=O)oc1O | false | CCC1CC(C)CC1C | O=c1occo1 | 127.055 | 23.6238 | -0.18992 | 5 | 1 |
128,576 | 5.09028 | 0.87476 | 0.7673 | 2.2931 | 72.74 | -0.2105 | 0.0377 | 0.2482 | 1,458.6237 | 0.136017 | -455.140989 | -455.131808 | -455.130864 | -455.175783 | 32.401 | COC1=CC(CO)=NN1 | COc1cc(CO)n[nH]1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 128.131 | 31.0625 | -0.0894 | 3 | 2 |
90,895 | 2.41477 | 1.92217 | 1.42363 | 2.1708 | 76.79 | -0.2327 | 0.0603 | 0.293 | 990.8872 | 0.171821 | -403.112844 | -403.104954 | -403.10401 | -403.144582 | 32.12 | CC1CN2C3CC1(O)C23 | CC1CN2C3CC1(O)C32 | false | CC1CC2C3CC1(C)C23 | C1CN2C3CC1C32 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
114,243 | 3.89098 | 0.84725 | 0.78729 | 0.9762 | 87.82 | -0.241 | 0.0842 | 0.3252 | 1,577.1991 | 0.204226 | -388.26086 | -388.250989 | -388.250045 | -388.295897 | 36.887 | COC1CC2(CC2C)C1 | COC1CC2(C1)CC2C | false | CCC1CC2(C1)CC2C | C1CC2(C1)CC2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
64,475 | 2.24232 | 1.3571 | 1.09973 | 0.1127 | 94.66 | -0.2892 | 0.0694 | 0.3586 | 1,309.8886 | 0.254168 | -353.582704 | -353.572978 | -353.572034 | -353.616245 | 39.31 | CC1(C)CCCCCC1 | CC1(C)CCCCCC1 | true | CC1(C)CCCCCC1 | C1CCCCCC1 | 126.243 | 41.483 | 3.3668 | 0 | 0 |
121,061 | 3.83543 | 0.84215 | 0.807 | 3.3693 | 76.2 | -0.2369 | 0.038 | 0.2748 | 1,493.6333 | 0.171752 | -440.323693 | -440.314446 | -440.313502 | -440.358559 | 33.329 | COCC1CNC(=O)C1 | COCC1CNC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCCN1 | 129.159 | 32.9927 | -0.2311 | 2 | 1 |
39,491 | 2.16563 | 1.85988 | 1.25521 | 1.4816 | 83.72 | -0.2363 | 0.0089 | 0.2453 | 1,082.24 | 0.185235 | -387.081493 | -387.073654 | -387.07271 | -387.11339 | 31.754 | C1CCC2OC2C=CC1 | C1=CC2OC2CCCC1 | false | C1CCCC2CC2CC1 | C1=CC2OC2CCCC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
100,424 | 3.25964 | 0.95549 | 0.82128 | 2.2028 | 71.86 | -0.2181 | 0.0216 | 0.2397 | 1,415.4157 | 0.147619 | -472.447465 | -472.437591 | -472.436647 | -472.482823 | 35.44 | COC(N)=NCC(N)=O | COC(N)=NCC(N)=O | true | CCC(C)CCC(C)C | 131.135 | 32.6928 | -1.5672 | 3 | 2 | |
62,579 | 3.60991 | 1.48162 | 1.33017 | 2.9187 | 74.5 | -0.2307 | 0.0681 | 0.2988 | 1,018.2313 | 0.160329 | -422.977918 | -422.970706 | -422.969762 | -423.009012 | 30.34 | CC1(O)C2C1C1CC2O1 | CC1(O)C2C3CC(O3)C21 | false | CC1(C)C2C3CC(C3)C21 | C1C2OC1C1CC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
122,700 | 4.47449 | 0.55517 | 0.52271 | 2.553 | 85.52 | -0.2543 | 0.0186 | 0.273 | 2,184.8838 | 0.19111 | -441.483486 | -441.472324 | -441.47138 | -441.521763 | 38.95 | CC(C)N=COCCO | CC(C)N=COCCO | true | CCCCCCC(C)C | 131.175 | 36.6658 | 0.432 | 3 | 1 | |
6,410 | 4.17422 | 0.89703 | 0.87832 | 2.3526 | 74.72 | -0.2554 | 0.0605 | 0.3159 | 1,434.0297 | 0.198244 | -387.345208 | -387.335001 | -387.334057 | -387.380554 | 37.205 | CC(C)CC(O)CO | CC(C)CC(O)CO | true | CCC(C)CC(C)C | 118.176 | 32.5476 | 0.3857 | 2 | 2 | |
113,640 | 2.46029 | 1.1662 | 0.9692 | 1.5403 | 69.02 | -0.2723 | -0.0758 | 0.1965 | 1,228.6655 | 0.109227 | -457.70198 | -457.692738 | -457.691793 | -457.737017 | 32.379 | OCC1OC1C(=O)C#C | C#CC(=O)C1OC1CO | false | CCC(C)C1CC1CC | C1CO1 | 126.111 | 29.5868 | -1.0516 | 3 | 1 |
52,219 | 4.78294 | 0.71913 | 0.69235 | 1.1134 | 69.61 | -0.2728 | -0.056 | 0.2168 | 1,583.5407 | 0.121543 | -474.991568 | -474.982375 | -474.981431 | -475.027275 | 31.294 | N=COCC1OC1C=O | N=COCC1OC1C=O | true | CCCCC1CC1CC | C1CO1 | 129.115 | 29.4607 | -0.42363 | 4 | 1 |
120,045 | 4.13927 | 0.92554 | 0.8875 | 0.2623 | 88.84 | -0.2421 | 0.0863 | 0.3284 | 1,449.9473 | 0.20694 | -351.109923 | -351.101364 | -351.10042 | -351.143628 | 33.619 | CCCC1C2C3CC1C23 | CCCC1C2CC3C1C23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
7,984 | 3.43393 | 1.72546 | 1.24691 | 3.3158 | 64.25 | -0.242 | 0.0117 | 0.2537 | 978.6188 | 0.143212 | -401.048349 | -401.040413 | -401.039469 | -401.080613 | 29.343 | CC1CC(N)C(=O)O1 | CC1CC(N)C(=O)O1 | true | CC1CC(C)C(C)C1 | O=C1CCCO1 | 115.132 | 28.1464 | -0.3509 | 3 | 1 |
15,610 | 3.08277 | 1.96238 | 1.22643 | 2.5989 | 75.31 | -0.2299 | -0.0189 | 0.211 | 991.8052 | 0.141599 | -363.893247 | -363.884835 | -363.883891 | -363.927494 | 29.309 | CN=C1OCC=C1C | CN=C1OCC=C1C | true | CCC1CCCC1C | N=C1C=CCO1 | 111.144 | 33.068 | 0.9912 | 2 | 0 |
79,416 | 3.14629 | 1.51343 | 1.23267 | 3.7261 | 76.13 | -0.2384 | 0.0033 | 0.2417 | 1,035.3144 | 0.136262 | -417.873994 | -417.866328 | -417.865383 | -417.906236 | 29.195 | CN1C2C3CC2(N3)C1=O | CN1C(=O)C23CC(N2)C13 | false | CC1C(C)C23CC(C2)C13 | O=C1NC2C3CC12N3 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
76,314 | 2.67925 | 1.35962 | 1.15691 | 2.1976 | 71.61 | -0.2653 | 0.0167 | 0.282 | 1,105.8201 | 0.146851 | -439.087858 | -439.078651 | -439.077707 | -439.121581 | 34.212 | CC1C(O)C(O)C1C#N | CC1C(O)C(O)C1C#N | true | CCC1C(C)C(C)C1C | C1CCC1 | 127.143 | 30.2806 | -0.50232 | 3 | 2 |
79,160 | 2.70528 | 1.86814 | 1.37384 | 2.3211 | 79.47 | -0.2019 | -0.033 | 0.1689 | 968.9232 | 0.147025 | -401.820805 | -401.812965 | -401.812021 | -401.852779 | 30.933 | CC1=C2CN3C(C23)C1O | CC1=C2CN3C2C3C1O | false | CC1C(C)C2C3CC1C32 | C1=C2CN3C(C1)C23 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
82,790 | 3.09433 | 1.95106 | 1.80074 | 2.2834 | 68.66 | -0.2313 | 0.0796 | 0.3109 | 830.5997 | 0.138723 | -421.772878 | -421.766803 | -421.765859 | -421.803012 | 26.201 | OC1C2OC3C4C3C2C14 | OC1C2OC3C4C1C2C34 | false | CC1C2CC3C4C1C2C34 | C1C2OC3C4C1C2C34 | 124.139 | 28.6278 | -0.3797 | 2 | 1 |
52,552 | 3.66516 | 0.71475 | 0.65459 | 2.2224 | 84.48 | -0.2611 | -0.0274 | 0.2337 | 1,806.5177 | 0.155401 | -423.046618 | -423.035675 | -423.034731 | -423.085258 | 37.05 | CC#CC(=O)OC(C)C | CC#CC(=O)OC(C)C | true | CCCC(C)CC(C)C | 126.155 | 34.678 | 0.9613 | 2 | 0 | |
98,470 | 2.36607 | 1.21013 | 0.97745 | 2.6061 | 72.04 | -0.2457 | -0.0226 | 0.2231 | 1,287.995 | 0.155686 | -460.149708 | -460.139597 | -460.138653 | -460.185242 | 35.894 | CCC1(CO1)C(=O)CO | CCC1(C(=O)CO)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
127,958 | 2.60967 | 1.61969 | 1.00594 | 2.9076 | 80.67 | -0.2054 | -0.0401 | 0.1653 | 1,128.6361 | 0.125482 | -430.232911 | -430.224507 | -430.223563 | -430.265716 | 31.291 | CN=C1NN=NC=C1N | CN=c1[nH]nncc1N | false | CCC1CCCCC1C | N=c1ccnn[nH]1 | 125.135 | 32.2821 | -1.0826 | 4 | 2 |
133,358 | 3.25322 | 1.46055 | 1.008 | 4.5027 | 61.22 | -0.2478 | -0.0647 | 0.1831 | 1,037.608 | 0.078219 | -510.132534 | -510.124984 | -510.12404 | -510.164808 | 27.663 | NC1=NC(=O)NN=C1F | Nc1nc(=O)[nH]nc1F | false | CC1CCC(C)C(C)C1 | O=c1nccn[nH]1 | 130.082 | 27.0231 | -1.1138 | 4 | 2 |
18,638 | 2.57887 | 2.04136 | 1.62742 | 0.1498 | 80.92 | -0.2559 | 0.0784 | 0.3342 | 953.4327 | 0.202054 | -313.077873 | -313.069676 | -313.068732 | -313.10996 | 32.088 | CC1C2CCC(C)C12 | CC1CCC2C(C)C12 | false | CC1CCC2C(C)C12 | C1CC2CC2C1 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
4,871 | 2.74169 | 1.4592 | 0.95713 | 2.6869 | 70.94 | -0.2482 | -0.0744 | 0.1739 | 1,176.0325 | 0.115662 | -399.838284 | -399.828791 | -399.827847 | -399.873695 | 31.983 | [NH3+]CC1=CC=C([O-])O1 | [NH3+]Cc1ccc([O-])o1 | false | CCC1CCC(C)C1 | c1ccoc1 | 113.116 | 24.7461 | -0.9049 | 2 | 1 |
106,332 | 2.99772 | 1.17629 | 1.04139 | 2.2822 | 71.38 | -0.2406 | 0.0544 | 0.2951 | 1,202.4132 | 0.158755 | -460.119285 | -460.110341 | -460.109396 | -460.152724 | 34.348 | OCC12CC(O)C1C2O | OCC12CC(O)C1C2O | true | CCC12CC(C)C1C2C | C1CC2CC12 | 130.143 | 29.6394 | -1.2796 | 3 | 3 |
82,726 | 2.65826 | 1.92072 | 1.39062 | 2.4289 | 74.86 | -0.2177 | -0.0142 | 0.2035 | 959.8053 | 0.149107 | -401.927679 | -401.920422 | -401.919478 | -401.959164 | 29.029 | CC1N2CC3C2C3C1=O | CC1C(=O)C2C3CN1C32 | false | CC1C(C)C2C3CC1C32 | O=C1CN2CC3C1C32 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
53,809 | 3.40239 | 1.0866 | 0.90042 | 1.8312 | 69.23 | -0.2474 | -0.0909 | 0.1565 | 1,289.2663 | 0.133265 | -458.966945 | -458.957529 | -458.956585 | -459.003011 | 31.907 | CC(=O)C(=O)C1COC1 | CC(=O)C(=O)C1COC1 | true | CC(C)C(C)C1CCC1 | C1COC1 | 128.127 | 29.997 | -0.2091 | 3 | 0 |
101,070 | 2.21592 | 1.24791 | 1.09481 | 5.6086 | 76.63 | -0.2701 | 0.0219 | 0.2919 | 1,240.5515 | 0.157395 | -419.179281 | -419.169352 | -419.168407 | -419.214566 | 35.276 | COC(C)C1(CN1)C#N | COC(C)C1(C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
12,277 | 2.89109 | 1.48944 | 1.26728 | 1.5615 | 70.41 | -0.2528 | 0.0588 | 0.3116 | 1,059.5135 | 0.176155 | -386.120588 | -386.111472 | -386.110528 | -386.15419 | 33.681 | CC1CC(CO)C1O | CC1CC(CO)C1O | true | CCC1CC(C)C1C | C1CCC1 | 116.16 | 30.3636 | -0.0044 | 2 | 2 |
19,328 | 5.41316 | 1.69761 | 1.52265 | 3.1165 | 61.24 | -0.2473 | -0.0017 | 0.2456 | 800.7402 | 0.081167 | -381.198712 | -381.192351 | -381.191407 | -381.229025 | 24.768 | C#CC12OC1C1OC21 | C#CC12OC1C1OC12 | false | CCC12CC1C1CC12 | O1C2C1C1OC21 | 108.096 | 25.098 | -0.4618 | 2 | 0 |
73,026 | 2.89993 | 1.1948 | 1.02003 | 3.1079 | 75.91 | -0.2361 | 0.071 | 0.3071 | 1,233.8848 | 0.158208 | -422.954335 | -422.945851 | -422.944906 | -422.987858 | 31.776 | CC12COC1C2C1CO1 | CC12COC1C2C1CO1 | true | CC12CCC1C2C1CC1 | C1OC1C1C2COC21 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
71,913 | 3.11339 | 1.66869 | 1.63508 | 0.3956 | 72.75 | -0.2403 | 0.0683 | 0.3085 | 914.9387 | 0.162276 | -423.030886 | -423.024257 | -423.023313 | -423.061316 | 28.771 | OC12CC3OC(C1)C3C2 | OC12CC3OC(C1)C3C2 | true | CC12CC3CC(C1)C3C2 | C1C2CC3OC1C3C2 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
24,451 | 3.50584 | 1.66066 | 1.16322 | 1.8255 | 70.69 | -0.1708 | 0.0563 | 0.2271 | 1,002.9786 | 0.12736 | -437.904494 | -437.897506 | -437.896562 | -437.935676 | 27.838 | C1COC2=C(NC=C2)O1 | c1cc2c([nH]1)OCCO2 | false | C1CCC2CCCC2C1 | c1cc2c([nH]1)OCCO2 | 125.127 | 31.7827 | 0.7859 | 2 | 1 |
124,535 | 3.89021 | 1.08348 | 0.8997 | 3.1198 | 70.48 | -0.2433 | 0.005 | 0.2483 | 1,286.7564 | 0.135772 | -455.20021 | -455.191391 | -455.190447 | -455.234208 | 31.882 | CC(C)C1=NNC(=O)O1 | CC(C)c1n[nH]c(=O)o1 | false | CC1CCC(C(C)C)C1 | O=c1[nH]nco1 | 128.131 | 31.2127 | 0.4863 | 3 | 1 |
80,564 | 2.26827 | 1.45125 | 1.24552 | 1.4345 | 85.27 | -0.2468 | 0.0715 | 0.3183 | 1,177.0767 | 0.206107 | -388.296785 | -388.287404 | -388.28646 | -388.330239 | 36.766 | CC1C2CC(O)CC12C | CC1C2CC(O)CC12C | true | CC1CC2C(C)C2(C)C1 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
83,761 | 2.39297 | 1.82938 | 1.4113 | 1.7098 | 81.31 | -0.2328 | 0.0873 | 0.3201 | 1,033.3197 | 0.183331 | -387.07255 | -387.064321 | -387.063377 | -387.104821 | 32.581 | CC1C2OCC3C2C13C | CC1C2OCC3C2C13C | true | CC1C2CCC3C2C13C | C1OC2CC3C1C23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
45,645 | 3.2613 | 1.63335 | 1.18318 | 4.0278 | 77.32 | -0.2089 | 0.0047 | 0.2136 | 1,013.5401 | 0.12553 | -400.732076 | -400.725064 | -400.72412 | -400.764226 | 27.408 | O=C1CC=C2C3CC3N12 | O=C1CC=C2C3CC3N12 | true | CC1CCC2C3CC3C12 | O=C1CC=C2C3CC3N12 | 121.139 | 31.441 | 0.5047 | 1 | 0 |
71,697 | 3.49824 | 1.48261 | 1.37679 | 1.395 | 77.79 | -0.2166 | 0.0803 | 0.2969 | 1,012.6195 | 0.159595 | -385.846297 | -385.838802 | -385.837858 | -385.877527 | 31.226 | CC12CC3C4C1C2C34O | CC12CC3C4C1C2C34O | true | CC12CC3C4C1C2C34C | C1C2C3C2C2C1C32 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
121,392 | 3.87354 | 0.81168 | 0.70987 | 1.1784 | 90.05 | -0.2415 | 0.0895 | 0.331 | 1,713.3517 | 0.23028 | -389.518472 | -389.508787 | -389.507843 | -389.553314 | 36.9 | CCCC1CCCCO1 | CCCC1CCCCO1 | true | CCCC1CCCCC1 | C1CCOCC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
79,457 | 2.74415 | 1.78976 | 1.39657 | 2.2394 | 70.48 | -0.2258 | 0.0609 | 0.2867 | 955.4979 | 0.14959 | -439.016485 | -439.00921 | -439.008266 | -439.047756 | 29.622 | OC1C2C3CN2C1C3O | OC1C2CN3C1C(O)C23 | false | CC1C2CC3C1C(C)C23 | C1C2CN3C1CC23 | 127.143 | 29.7856 | -1.5956 | 3 | 2 |
53,246 | 7.81959 | 0.59196 | 0.57903 | 3.2111 | 87.56 | -0.2461 | -0.022 | 0.224 | 1,910.1177 | 0.157057 | -385.867068 | -385.857093 | -385.856149 | -385.904132 | 34.312 | CC#CC1CC(C1)C=O | CC#CC1CC(C=O)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
87,686 | 2.59537 | 1.25937 | 1.04501 | 2.4612 | 81.98 | -0.2287 | -0.0204 | 0.2083 | 1,255.6877 | 0.169312 | -403.139384 | -403.129895 | -403.128951 | -403.17388 | 34.991 | CC1CC11NC(C)C1=O | CC1NC2(CC2C)C1=O | false | CC1CC2(CC2C)C1C | O=C1CNC12CC2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
69,854 | 2.324 | 2.07338 | 1.48951 | 0.5608 | 73.49 | -0.2331 | 0.0762 | 0.3093 | 962.6532 | 0.15842 | -422.979404 | -422.971531 | -422.970587 | -423.011113 | 31.82 | CC12OC1C1CC2(C)O1 | CC12CC(O1)C1OC12C | false | CC12CC(C1)C1CC12C | C1C2OC1C1OC21 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
94,516 | 2.67116 | 1.29362 | 1.06688 | 3.8632 | 69.91 | -0.2732 | -0.0915 | 0.1817 | 1,147.6797 | 0.122504 | -437.879204 | -437.870175 | -437.86923 | -437.914334 | 31.105 | CC1COC1C(=O)C#N | CC1COC1C(=O)C#N | true | CCC(C)C1CCC1C | C1COC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
79,414 | 2.70759 | 1.67539 | 1.30464 | 2.6667 | 78.84 | -0.2158 | -0.0247 | 0.1911 | 1,020.8127 | 0.146874 | -401.825223 | -401.817504 | -401.81656 | -401.857263 | 30.401 | CC1N2C3CC2(C3)C1=O | CC1C(=O)C23CC(C2)N13 | false | CC1C(C)C23CC(C2)C13 | O=C1CN2C3CC12C3 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
30,163 | 4.41142 | 1.22138 | 0.9963 | 1.945 | 77.5 | -0.2234 | 0.0077 | 0.2311 | 1,182.609 | 0.15052 | -401.990105 | -401.982723 | -401.981779 | -402.02209 | 28.69 | CC1CC2=C(C1)N=CO2 | CC1Cc2ncoc2C1 | false | CC1CC2CCCC2C1 | c1nc2c(o1)CCC2 | 123.155 | 33.075 | 1.4093 | 2 | 0 |
33,979 | 2.28914 | 1.77539 | 1.22191 | 3.8082 | 78.08 | -0.2496 | 0.008 | 0.2576 | 1,040.7123 | 0.137145 | -380.829304 | -380.8216 | -380.820656 | -380.861501 | 29.863 | N#CC12CC1CC21CN1 | N#CC12CC1CC21CN1 | true | CCC12CC1CC21CC1 | C1C2CC3(CN3)C12 | 120.155 | 31.5037 | 0.26198 | 2 | 1 |
108,510 | 2.73952 | 1.44222 | 1.19984 | 2.2095 | 77.42 | -0.2427 | 0.076 | 0.3187 | 1,137.0154 | 0.183474 | -424.220603 | -424.212163 | -424.211218 | -424.253609 | 32.423 | CCC12COCC1CO2 | CCC12COCC1CO2 | true | CCC12CCCC1CC2 | C1OCC2OCC12 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
94,519 | 2.44329 | 1.41315 | 0.94618 | 2.9478 | 79.89 | -0.2211 | -0.0582 | 0.1629 | 1,231.7722 | 0.145177 | -401.896952 | -401.887539 | -401.886595 | -401.932198 | 33.673 | CN1CCC1C(=O)C#C | C#CC(=O)C1CCN1C | false | CCC(C)C1CCC1C | C1CNC1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
131,868 | 5.78874 | 0.80015 | 0.73585 | 3.0763 | 65.73 | -0.25 | -0.0292 | 0.2208 | 1,464.6803 | 0.1109 | -491.042567 | -491.033947 | -491.033003 | -491.077183 | 29.981 | OCCOC1=CN=NO1 | OCCOc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 130.103 | 26.8788 | -0.5593 | 5 | 1 |
72,051 | 2.42454 | 1.71621 | 1.30704 | 4.9909 | 78.6 | -0.2493 | -0.0014 | 0.248 | 1,020.7633 | 0.137051 | -380.814778 | -380.807141 | -380.806196 | -380.846784 | 29.5 | CC12CN3CC1C23C#N | CC12CN3CC1C32C#N | false | CCC12C3CC1C2(C)C3 | C1C2C3CN1C23 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
80,548 | 2.76282 | 1.36078 | 1.21907 | 2.59 | 77.71 | -0.2355 | 0.0635 | 0.299 | 1,135.4629 | 0.184126 | -424.211446 | -424.203226 | -424.202282 | -424.243482 | 33.708 | CC1CC2C(O)C1C2O | CC1CC2C(O)C1C2O | true | CC1CC2C(C)C1C2C | C1CC2CC1C2 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
16,948 | 3.69955 | 2.01005 | 1.84722 | 1.3496 | 72.31 | -0.2308 | 0.0183 | 0.2491 | 821.0543 | 0.156105 | -347.809943 | -347.803296 | -347.802352 | -347.840405 | 26.786 | CC1=CC2COC1C2 | CC1=CC2COC1C2 | true | CC1CC2CCC1C2 | C1=CC2CC1CO2 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
79,334 | 2.56587 | 1.76813 | 1.46652 | 0.6957 | 73.43 | -0.2251 | 0.069 | 0.2941 | 980.2386 | 0.160906 | -423.023589 | -423.016111 | -423.015167 | -423.055006 | 30.575 | CC12CC3OC1C2C3O | CC12CC3OC1C2C3O | true | CC1C2CC3C1C3(C)C2 | C1C2CC3C1C3O2 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
2,966 | 5.21882 | 1.96302 | 1.58289 | 1.1751 | 53.01 | -0.2605 | -0.1046 | 0.156 | 745.4726 | 0.089362 | -360.499843 | -360.493115 | -360.492171 | -360.531087 | 22.838 | O=CC(=O)C1CN1 | O=CC(=O)C1CN1 | true | CCC(C)C1CC1 | C1CN1 | 99.089 | 22.8617 | -1.2738 | 3 | 1 |
15,745 | 6.68996 | 1.01835 | 0.94931 | 1.8999 | 71.56 | -0.2576 | -0.017 | 0.2406 | 1,219.1262 | 0.131532 | -379.951355 | -379.943416 | -379.942472 | -379.984236 | 28.53 | N=CNC(=O)C1CC1 | N=CNC(=O)C1CC1 | true | CCCC(C)C1CC1 | C1CC1 | 112.132 | 29.6504 | 0.11967 | 2 | 2 |
63,778 | 3.30658 | 1.19003 | 1.11151 | 3.0158 | 82.59 | -0.236 | -0.0167 | 0.2193 | 1,200.2435 | 0.181225 | -387.093093 | -387.084242 | -387.083298 | -387.126719 | 34.59 | CC1(C)CC2C1CC2=O | CC1(C)CC2C(=O)CC21 | false | CC1CC2C1CC2(C)C | O=C1CC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
82,035 | 2.27698 | 1.43987 | 1.3697 | 3.3092 | 78.65 | -0.2368 | -0.0286 | 0.2082 | 1,099.784 | 0.169174 | -403.112918 | -403.10377 | -403.102826 | -403.146615 | 34.398 | CC1N2CC2C1(C)C=O | CC1N2CC2C1(C)C=O | true | CCC1(C)C(C)C2CC21 | C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
65,334 | 3.94787 | 1.01603 | 0.93124 | 4.0475 | 77.67 | -0.2469 | 0.0193 | 0.2663 | 1,272.9573 | 0.148052 | -398.090275 | -398.081336 | -398.080392 | -398.124072 | 33.361 | NC1(CC1C#N)C1CN1 | N#CC1CC1(N)C1CN1 | false | CCC1CC1(C)C1CC1 | C1CC1C1CN1 | 123.159 | 32.4291 | -0.80082 | 3 | 2 |
75,985 | 2.05797 | 1.94028 | 1.08879 | 4.98 | 66.52 | -0.2423 | -0.0454 | 0.1969 | 1,064.7179 | 0.124194 | -475.042799 | -475.034721 | -475.033777 | -475.075561 | 30.331 | OC1C(=O)CNCC1=O | O=C1CNCC(=O)C1O | false | CC1CCCC(C)C1C | O=C1CNCC(=O)C1 | 129.115 | 28.8905 | -1.9113 | 4 | 2 |
32,939 | 6.19409 | 0.81116 | 0.72589 | 1.8168 | 76.21 | -0.1847 | 0.058 | 0.2428 | 1,560.5298 | 0.14849 | -435.300406 | -435.29107 | -435.290126 | -435.335167 | 33.433 | CCOC1=NC=C(N)N1 | CCOc1ncc(N)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 127.147 | 34.1691 | 0.3906 | 3 | 2 |
18,810 | 3.08815 | 3.0021 | 2.40072 | 0.1832 | 61.79 | -0.24 | 0.0637 | 0.3037 | 669.0421 | 0.133652 | -383.703923 | -383.69852 | -383.697575 | -383.733087 | 22.869 | C1CC2OC3C1OC23 | C1CC2OC3C1OC23 | true | C1CC2CC3C1CC23 | C1CC2OC3C1OC23 | 112.128 | 26.556 | 0.315 | 2 | 0 |
95,857 | 2.3813 | 1.43453 | 1.13073 | 0.3474 | 77.28 | -0.24 | 0.0368 | 0.2768 | 1,161.7528 | 0.158492 | -422.988959 | -422.980201 | -422.979257 | -423.022138 | 33.46 | CC1COCC(O1)C#C | C#CC1COCC(C)O1 | false | CCC1CCCC(C)C1 | C1COCCO1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
69,961 | 2.42017 | 1.83903 | 1.34365 | 2.0605 | 81.37 | -0.2374 | 0.0681 | 0.3054 | 1,045.6504 | 0.182272 | -387.038675 | -387.030366 | -387.029421 | -387.070792 | 33.488 | CC12CC1C1OCC21C | CC12CC1C1OCC12C | false | CC12CCC1C1CC12C | C1OC2C1C1CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
74,972 | 2.45494 | 1.53639 | 1.52781 | 0.2228 | 89.36 | -0.2247 | 0.0358 | 0.2605 | 1,081.2797 | 0.209797 | -351.193854 | -351.185886 | -351.184942 | -351.22585 | 32.703 | CC1=CC2CCC1CC2 | CC1=CC2CCC1CC2 | true | CC1CC2CCC1CC2 | C1=CC2CCC1CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
2,272 | 7.62783 | 1.54038 | 1.36784 | 2.155 | 62.91 | -0.2445 | 0.0503 | 0.2948 | 875.2963 | 0.124041 | -308.462923 | -308.455681 | -308.454737 | -308.494682 | 25.776 | C#CCC1CCO1 | C#CCC1CCO1 | true | CCCC1CCC1 | C1COC1 | 96.129 | 27.807 | 0.7986 | 1 | 0 |
2,114 | 3.91083 | 3.65097 | 1.88822 | 6.266 | 55.9 | -0.2342 | -0.0785 | 0.1557 | 613.3805 | 0.079509 | -339.464024 | -339.457958 | -339.457014 | -339.494474 | 21.536 | N=C1NC=CC1=O | N=C1NC=CC1=O | true | CC1CCCC1C | N=C1NC=CC1=O | 96.089 | 25.0094 | -0.35033 | 2 | 2 |
84,807 | 2.76709 | 1.48969 | 1.15895 | 1.7259 | 74.65 | -0.2477 | 0.0153 | 0.263 | 1,102.4015 | 0.16102 | -419.193239 | -419.184918 | -419.183974 | -419.226994 | 30.964 | CC1N=COC1C1CN1 | CC1N=COC1C1CN1 | true | CC1CCCC1C1CC1 | C1=NCC(C2CN2)O1 | 126.159 | 34.6177 | -0.2262 | 3 | 1 |
95,354 | 2.9522 | 1.34855 | 1.07403 | 0.3791 | 77.57 | -0.2385 | 0.0712 | 0.3097 | 1,173.9316 | 0.184903 | -424.218419 | -424.210423 | -424.209479 | -424.250644 | 32.231 | OC1COC2CCC2C1 | OC1COC2CCC2C1 | true | CC1CCC2CCC2C1 | C1COC2CCC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
19,790 | 3.04946 | 2.6039 | 1.83239 | 3.0961 | 66.43 | -0.2384 | 0.0692 | 0.3076 | 775.523 | 0.143735 | -363.818946 | -363.812337 | -363.811393 | -363.849394 | 26.4 | CC1C2NC2C2OC12 | CC1C2NC2C2OC12 | true | CC1C2CC2C2CC12 | C1C2NC2C2OC12 | 111.144 | 28.5367 | -0.2561 | 2 | 1 |
129,666 | 3.12248 | 1.31592 | 0.99416 | 4.992 | 72.8 | -0.2148 | 0.0024 | 0.2172 | 1,159.0875 | 0.127076 | -430.212648 | -430.204556 | -430.203612 | -430.246063 | 29.561 | NC1=C(N=NN1)C1CN1 | Nc1[nH]nnc1C1CN1 | false | CC1CCCC1C1CC1 | c1[nH]nnc1C1CN1 | 125.135 | 31.5388 | -0.9688 | 4 | 3 |
20,142 | 5.29421 | 1.4055 | 1.26549 | 2.6139 | 64.31 | -0.2557 | 0.0785 | 0.3342 | 961.3747 | 0.130318 | -383.669609 | -383.662716 | -383.661772 | -383.701169 | 25.868 | C1OC1C1CC2OC12 | C1OC1C1CC2OC21 | false | C1CC1C1CC2CC21 | C1OC1C1CC2OC21 | 112.128 | 26.508 | 0.1725 | 2 | 0 |
128,689 | 3.31416 | 1.26039 | 0.91849 | 0.5801 | 64.32 | -0.1938 | 0.0497 | 0.2436 | 1,198.4629 | 0.111334 | -491.079244 | -491.069553 | -491.068609 | -491.114361 | 32.96 | COC1=NNC(O)=C1O | COc1n[nH]c(O)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 130.103 | 28.4693 | -0.1705 | 4 | 3 |
25,463 | 2.83513 | 1.6318 | 1.03569 | 1.5263 | 75.24 | -0.2321 | -0.0884 | 0.1437 | 1,056.4897 | 0.103084 | -432.912497 | -432.905312 | -432.904368 | -432.944608 | 26.718 | N=C1C=NC=CN1C=O | N=c1cnccn1C=O | false | CCC1CCCCC1C | N=c1cncc[nH]1 | 123.115 | 30.2302 | -0.59913 | 4 | 1 |
130,904 | 7.66404 | 0.87455 | 0.78498 | 5.0839 | 75 | -0.2674 | -0.0833 | 0.1841 | 1,324.3763 | 0.075973 | -435.447899 | -435.440258 | -435.439314 | -435.480523 | 27.188 | O=CC1=NOC(=C1)C#C | C#Cc1cc(C=O)no1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 121.095 | 29.8255 | 0.4684 | 3 | 0 |
80,018 | 2.27763 | 2.01504 | 1.36283 | 2.6911 | 75.94 | -0.2291 | 0.0132 | 0.2422 | 990.3747 | 0.159189 | -422.99271 | -422.984821 | -422.983877 | -423.024197 | 32.998 | CC1(O)C2C=CC1C2O | CC1(O)C2C=CC1C2O | true | CC1C2CCC1C2(C)C | C1=CC2CC1C2 | 126.155 | 32.7506 | -0.0859 | 2 | 2 |
9,346 | 6.75951 | 0.77382 | 0.73528 | 4.465 | 70.16 | -0.2419 | 0.0299 | 0.2718 | 1,571.1617 | 0.163447 | -402.224308 | -402.214065 | -402.21312 | -402.261645 | 34.357 | CCCNC(=O)CO | CCCNC(=O)CO | true | CCCCC(C)CC | 117.148 | 30.3865 | -0.4951 | 2 | 2 | |
111,336 | 2.42489 | 1.54273 | 1.12383 | 2.0138 | 76.03 | -0.2526 | 0.0748 | 0.3274 | 1,139.5021 | 0.158103 | -422.958268 | -422.949809 | -422.948865 | -422.991534 | 31.9 | COC1C2CC2C11CO1 | COC1C2CC2C12CO2 | false | CCC1C2CC2C12CC2 | C1C2CC3(CO3)C12 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
60 | 9.08854 | 4.42607 | 3.03169 | 0.9461 | 36.51 | -0.2538 | -0.0964 | 0.1574 | 399.222 | 0.064992 | -267.10335 | -267.097658 | -267.096714 | -267.132534 | 17.806 | CC(=O)C=O | CC(=O)C=O | true | CCC(C)C | 72.063 | 16.745 | -0.2257 | 2 | 0 | |
116,902 | 4.31029 | 0.57909 | 0.53735 | 1.5114 | 89.9 | -0.2268 | 0.0575 | 0.2842 | 2,092.2847 | 0.180413 | -387.051514 | -387.040844 | -387.0399 | -387.088828 | 37.936 | CC1(CC1)C#CCCO | CC1(C#CCCO)CC1 | false | CCCCCC1(C)CC1 | C1CC1 | 124.183 | 36.8198 | 1.1723 | 1 | 1 |
69,395 | 3.32612 | 1.3202 | 1.04215 | 5.5775 | 65.16 | -0.2567 | -0.0377 | 0.219 | 1,090.7003 | 0.099129 | -473.820114 | -473.811984 | -473.81104 | -473.853094 | 29.308 | OC12CC1N(C=O)C2=O | O=CN1C(=O)C2(O)CC12 | false | CCC1C(C)C2(C)CC12 | O=C1NC2CC12 | 127.099 | 26.2648 | -1.5116 | 3 | 1 |
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