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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
64,059 | 2.50961 | 1.40437 | 1.13892 | 0.2059 | 93.06 | -0.2321 | 0.0234 | 0.2555 | 1,217.8217 | 0.206116 | -351.170099 | -351.160809 | -351.159865 | -351.203956 | 36.501 | CC1(C)CC=CCC=C1 | CC1(C)C=CCC=CC1 | false | CC1(C)CCCCCC1 | C1=CCCC=CC1 | 122.211 | 41.295 | 2.9188 | 0 | 0 |
31,238 | 2.48272 | 1.27695 | 0.90667 | 1.8398 | 80.29 | -0.187 | 0.0138 | 0.2008 | 1,330.9464 | 0.15973 | -419.239819 | -419.230391 | -419.229446 | -419.275226 | 33.366 | CCC1=C(NC)N=CO1 | CCc1ocnc1NC | false | CCC1CCCC1CC | c1cocn1 | 126.159 | 35.4277 | 1.2787 | 3 | 1 |
127,611 | 3.34555 | 1.61992 | 1.10662 | 2.3081 | 82.85 | -0.2047 | -0.0141 | 0.1905 | 1,067.0003 | 0.13879 | -380.897466 | -380.89001 | -380.889066 | -380.929845 | 28.241 | CN1N=CC2=C1C=CC2 | Cn1ncc2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2[nH]ncc2C1 | 120.155 | 35.946 | 0.9894 | 2 | 0 |
90,248 | 3.74841 | 1.38702 | 1.33609 | 2.5618 | 75.43 | -0.2449 | 0.0513 | 0.2962 | 1,022.6533 | 0.160621 | -422.915793 | -422.908743 | -422.907799 | -422.946813 | 29.979 | OC1CC23CCC2C1O3 | OC1CC23CCC2C1O3 | true | CC1CC23CCC2C1C3 | C1CC23CCC2C1O3 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
8,404 | 3.758 | 1.61554 | 1.41679 | 1.6741 | 70.95 | -0.224 | 0.0601 | 0.2841 | 952.7591 | 0.165609 | -364.979701 | -364.97177 | -364.970825 | -365.012081 | 30.31 | CC(O)C12CN(C1)C2 | CC(O)C12CN(C1)C2 | true | CC(C)C12CC(C1)C2 | C1C2CN1C2 | 113.16 | 30.5538 | -0.3172 | 2 | 1 |
27,063 | 3.18075 | 1.13631 | 0.86884 | 5.4712 | 73.9 | -0.2117 | 0.0061 | 0.2178 | 1,279.1185 | 0.123954 | -437.94466 | -437.935968 | -437.935024 | -437.979005 | 30.862 | CC1=C(OC=O)C=CN1 | Cc1[nH]ccc1OC=O | false | CCCC1CCCC1C | c1cc[nH]c1 | 125.127 | 32.2217 | 0.85832 | 2 | 1 |
117,264 | 2.73954 | 1.01412 | 0.80308 | 2.6622 | 80.53 | -0.2401 | -0.0129 | 0.2272 | 1,493.8043 | 0.18066 | -424.219622 | -424.209565 | -424.208621 | -424.256469 | 35.014 | COCC(=O)C1CCC1 | COCC(=O)C1CCC1 | true | CCCC(C)C1CCC1 | C1CCC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
71,894 | 2.26542 | 1.76294 | 1.55813 | 0.3089 | 88.94 | -0.2459 | 0.0829 | 0.3288 | 1,051.9266 | 0.206297 | -351.133734 | -351.125255 | -351.12431 | -351.165915 | 34.542 | CC12CC3CC(C1)C23C | CC12CC3CC(C1)C32C | false | CC12CC3CC(C1)C32C | C1C2CC3CC1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
58,654 | 1.84182 | 1.46386 | 1.13355 | 3.1175 | 83.77 | -0.2659 | 0.0186 | 0.2845 | 1,243.0615 | 0.180964 | -383.275264 | -383.264935 | -383.263991 | -383.310288 | 37.719 | CC(C)C1(NC1C)C#N | CC(C)C1(C#N)NC1C | false | CCC1(C(C)C)CC1C | C1CN1 | 124.187 | 35.7797 | 0.89648 | 2 | 1 |
62,310 | 3.60744 | 1.49002 | 1.21009 | 4.3831 | 70.15 | -0.2549 | 0.0068 | 0.2617 | 994.4578 | 0.112555 | -416.705551 | -416.698318 | -416.697374 | -416.737082 | 28.048 | OC1(C#N)C2C3CN2C13 | N#CC1(O)C2C3CN2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3CN2C13 | 122.127 | 28.3348 | -1.06272 | 3 | 1 |
92,132 | 2.81018 | 1.68485 | 1.49539 | 1.3777 | 79.99 | -0.2199 | 0.0819 | 0.3018 | 1,002.7894 | 0.186224 | -387.102223 | -387.095024 | -387.09408 | -387.133701 | 30.056 | CC1CC2CC3C(O2)C13 | CC1CC2CC3C(O2)C13 | true | CC1CC2CC3C(C2)C13 | C1CC2C3CC1OC23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
99,938 | 3.65103 | 0.72721 | 0.70188 | 5.9211 | 87.23 | -0.2722 | -0.0421 | 0.23 | 1,658.5573 | 0.144161 | -401.926859 | -401.916354 | -401.91541 | -401.963091 | 36.756 | COC(C)(C)C#CC#N | COC(C)(C)C#CC#N | true | CCCCC(C)(C)CC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
30,761 | 2.78607 | 1.43739 | 1.00112 | 12.2366 | 81.04 | -0.1177 | -0.0045 | 0.1132 | 1,149.9399 | 0.135665 | -455.08104 | -455.07277 | -455.071825 | -455.113925 | 31.509 | NC1=C(C[NH3+])OC=C1[O-] | Nc1c([O-])coc1C[NH3+] | false | CCC1CCC(C)C1C | c1ccoc1 | 128.131 | 29.1585 | -1.3227 | 3 | 2 |
34,150 | 2.72723 | 1.69069 | 1.35891 | 4.5115 | 76.75 | -0.2524 | 0.0072 | 0.2595 | 979.4397 | 0.139215 | -380.830565 | -380.823718 | -380.822774 | -380.86184 | 27.361 | N#CC12NC3C1CCC23 | N#CC12NC3C1CCC32 | false | CCC12CC3C1CCC32 | C1CC2C3NC2C13 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
13,158 | 4.3447 | 1.42422 | 1.17666 | 2.6072 | 59.51 | -0.2728 | -0.0962 | 0.1766 | 961.7501 | 0.094685 | -398.586701 | -398.57907 | -398.578126 | -398.620491 | 25.37 | O=C(C#N)C1COC1 | N#CC(=O)C1COC1 | false | CCC(C)C1CCC1 | C1COC1 | 111.1 | 24.929 | -0.27452 | 3 | 0 |
49,443 | 3.20009 | 1.69977 | 1.4705 | 4.0069 | 68.52 | -0.228 | 0.0164 | 0.2444 | 907.8364 | 0.12612 | -437.859259 | -437.852614 | -437.85167 | -437.890409 | 26.183 | O=CN1C2C3OCC1C23 | O=CN1C2COC3C2C31 | false | CCC1C2CCC3C1C23 | C1OC2C3NC1C32 | 125.127 | 28.709 | -0.7758 | 2 | 0 |
100,441 | 5.56903 | 0.49563 | 0.46517 | 0.9675 | 102.09 | -0.2287 | -0.0085 | 0.2202 | 2,386.8784 | 0.15531 | -385.838614 | -385.827334 | -385.82639 | -385.877686 | 37.714 | COC(C)C#CC#CC | CC#CC#CC(C)OC | false | CCCCCC(C)CC | 122.167 | 37.697 | 1.048 | 1 | 0 | |
103,398 | 2.34524 | 1.55054 | 1.40345 | 1.3517 | 76.8 | -0.2368 | 0.0033 | 0.2401 | 1,059.0184 | 0.158002 | -419.155094 | -419.146073 | -419.145129 | -419.188482 | 33.741 | COC1(C)C2CN2C1=N | COC1(C)C(=N)N2CC21 | false | CCC1(C)C(C)C2CC21 | N=C1CC2CN12 | 126.159 | 33.6347 | 0.06657 | 2 | 1 |
4,264 | 4.16192 | 1.86149 | 1.29656 | 5.5368 | 62.62 | -0.2492 | -0.0421 | 0.2071 | 877.5715 | 0.096237 | -398.655631 | -398.648879 | -398.647935 | -398.686791 | 24.515 | CC1=CC(=O)N=CO1 | Cc1cc(=O)nco1 | false | CC1CCCC(C)C1 | O=c1ccocn1 | 111.1 | 27.51 | 0.34322 | 3 | 0 |
100,392 | 1.79672 | 1.3545 | 0.94776 | 2.6975 | 74.05 | -0.2697 | -0.0503 | 0.2194 | 1,310.1957 | 0.15458 | -460.198318 | -460.187819 | -460.186875 | -460.234202 | 36.533 | CCC(C)(OC=O)C=O | CCC(C)(C=O)OC=O | false | CCCC(C)(CC)CC | 130.143 | 31.909 | 0.527 | 3 | 0 | |
33,067 | 4.64567 | 0.74465 | 0.67646 | 2.6907 | 83.87 | -0.1928 | 0.048 | 0.2408 | 1,684.8079 | 0.171005 | -403.188445 | -403.178646 | -403.177702 | -403.223955 | 35.305 | CC1=CC(CCO)=CN1 | Cc1cc(CCO)c[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.171 | 36.3195 | 0.85792 | 1 | 2 |
121,148 | 2.95446 | 0.8962 | 0.75952 | 0.1845 | 93.72 | -0.2592 | 0.0887 | 0.3479 | 1,642.1228 | 0.228701 | -352.341125 | -352.331153 | -352.330209 | -352.376456 | 37.83 | CCCC1CCC11CC1 | CCCC1CCC12CC2 | false | CCCC1CCC12CC2 | C1CC2(C1)CC2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
23,882 | 3.50462 | 1.39984 | 1.23343 | 2.4519 | 47.54 | -0.2773 | -0.0492 | 0.2282 | 976.6195 | 0.089678 | -530.123843 | -530.115485 | -530.114541 | -530.158279 | 28.219 | CCC(=O)C(F)(F)F | CCC(=O)C(F)(F)F | true | CCC(C)C(C)(C)C | 126.077 | 21.353 | 1.5278 | 1 | 0 | |
18,524 | 5.53407 | 1.14803 | 1.07654 | 2.5805 | 68.65 | -0.2473 | 0.0799 | 0.3272 | 1,151.7601 | 0.152449 | -384.888993 | -384.880974 | -384.88003 | -384.922038 | 29.189 | CCOC1CC2OC12 | CCOC1CC2OC12 | true | CCCC1CC2CC12 | C1CC2OC12 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
70,087 | 2.2026 | 1.86353 | 1.46298 | 1.2929 | 75.9 | -0.2237 | 0.0084 | 0.2321 | 995.3692 | 0.158127 | -423.019593 | -423.010999 | -423.010054 | -423.05197 | 34.416 | CC1(O)C=CC2CC12O | CC1(O)C=CC2CC21O | false | CC1(C)CCC2CC21C | C1=CC2CC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
56,660 | 2.03342 | 1.47303 | 1.1651 | 4.4244 | 71.65 | -0.2379 | 0.0247 | 0.2626 | 1,138.2318 | 0.147184 | -435.239954 | -435.230145 | -435.2292 | -435.274606 | 36.207 | NC(C#N)C1(N)CC1O | N#CC(N)C1(N)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 127.147 | 31.1306 | -1.70062 | 4 | 3 |
125,306 | 3.11408 | 1.8097 | 1.16096 | 3.3767 | 76.53 | -0.2301 | -0.0203 | 0.2098 | 1,011.2739 | 0.127164 | -396.972267 | -396.965181 | -396.964237 | -397.003734 | 27.1 | CC1=CCC2=NC=NN12 | CC1=CCc2ncnn21 | false | CC1CCC2CCCC12 | C1=Cn2ncnc2C1 | 121.143 | 33.673 | 0.695 | 3 | 0 |
53,132 | 3.75431 | 1.03064 | 0.91422 | 1.6893 | 85.51 | -0.2203 | 0.0396 | 0.26 | 1,330.2718 | 0.146803 | -364.690063 | -364.681526 | -364.680582 | -364.726973 | 31.503 | CC#CC1C2C3CN3C12 | CC#CC1C2C3CN3C12 | true | CCCC1C2C3CC3C12 | C1C2C1N1CC21 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
74,908 | 2.87113 | 1.57666 | 1.1276 | 1.2064 | 74.6 | -0.2276 | 0.022 | 0.2496 | 1,093.8472 | 0.148315 | -439.075449 | -439.067463 | -439.066519 | -439.108039 | 30.497 | CC1=NC2CC2OCO1 | CC1=NC2CC2OCO1 | true | CC1CCCC2CC2C1 | C1=NC2CC2OCO1 | 127.143 | 32.339 | 0.55 | 3 | 0 |
53,058 | 5.10757 | 0.72268 | 0.66163 | 1.9223 | 93.76 | -0.22 | -0.016 | 0.2041 | 1,742.0953 | 0.157578 | -385.883524 | -385.873701 | -385.872757 | -385.92021 | 34.282 | CC#CC1=CC(C)OC1 | CC#CC1=CC(C)OC1 | true | CCCC1CCC(C)C1 | C1=CCOC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
118,983 | 3.40782 | 0.8994 | 0.87853 | 1.5671 | 87.75 | -0.2474 | 0.0157 | 0.2631 | 1,499.3839 | 0.205215 | -388.311599 | -388.301687 | -388.300743 | -388.34675 | 37.355 | CCCC1(O)CCC=C1 | CCCC1(O)C=CCC1 | false | CCCC1(C)CCCC1 | C1=CCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
24,465 | 3.95223 | 1.66851 | 1.17321 | 5.0927 | 85.02 | -0.1953 | -0.0319 | 0.1634 | 974.0713 | 0.118218 | -379.743931 | -379.737899 | -379.736955 | -379.774089 | 25.029 | N1C=CC2=CC=NC2=C1 | c1cc2cc[nH]cc-2n1 | false | C1CCC2CCCC2C1 | c1cc2cc[nH]cc-2n1 | 118.139 | 35.2097 | 1.5145 | 1 | 1 |
27,050 | 3.01965 | 1.21025 | 0.93687 | 2.2517 | 76.35 | -0.218 | -0.0221 | 0.1959 | 1,228.0687 | 0.134756 | -421.872116 | -421.86331 | -421.862365 | -421.9067 | 31.2 | CC1=C(CC=O)C=CO1 | Cc1occc1CC=O | false | CCCC1CCCC1C | c1ccoc1 | 124.139 | 33.213 | 1.32942 | 2 | 0 |
62,722 | 2.4471 | 2.07099 | 1.62851 | 1.4178 | 78.48 | -0.2156 | 0.0004 | 0.2161 | 919.6047 | 0.159569 | -385.875081 | -385.86745 | -385.866506 | -385.906265 | 32.105 | CC1(O)C2C=CC1C=C2 | CC1(O)C2C=CC1C=C2 | true | CC1(C)C2CCC1CC2 | C1=CC2C=CC1C2 | 122.167 | 35.8838 | 1.1094 | 1 | 1 |
91,365 | 2.57894 | 1.62287 | 1.35527 | 2.3557 | 77.07 | -0.2449 | 0.0886 | 0.3335 | 1,065.2119 | 0.184183 | -424.24708 | -424.23907 | -424.238126 | -424.279209 | 32.169 | CC1OC2CC1C(C)O2 | CC1OC2CC1C(C)O2 | true | CC1CC2CC(C)C1C2 | C1OC2CC1CO2 | 128.171 | 32.989 | 1.1562 | 2 | 0 |
51,786 | 4.25164 | 0.96734 | 0.86418 | 4.4589 | 78.37 | -0.2402 | 0.029 | 0.2692 | 1,358.4084 | 0.161078 | -419.188743 | -419.180515 | -419.179571 | -419.22265 | 30.798 | N=COC1CCC2NC12 | N=COC1CCC2NC21 | false | CCCC1CCC2CC12 | C1CC2NC2C1 | 126.159 | 33.6024 | 0.11287 | 3 | 2 |
132,444 | 3.19431 | 1.39873 | 0.97337 | 6.0158 | 68.15 | -0.2065 | -0.0424 | 0.1641 | 1,090.1572 | 0.088773 | -497.90625 | -497.898764 | -497.897819 | -497.938145 | 28.569 | NC1=CC=C(F)C(=O)O1 | Nc1ccc(F)c(=O)o1 | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
77,713 | 2.8397 | 1.62531 | 1.52322 | 1.8335 | 79.52 | -0.2205 | 0.0082 | 0.2286 | 987.4346 | 0.160303 | -385.841491 | -385.83398 | -385.833036 | -385.872928 | 30.344 | CC1C23COC12C=CC3 | CC1C23CC=CC12OC3 | false | CC1C23CCCC12CC3 | C1=CC23CC2(C1)CO3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
60,867 | 2.04525 | 1.27993 | 1.13967 | 2.5382 | 82.12 | -0.2383 | -0.0208 | 0.2174 | 1,220.2478 | 0.155558 | -385.855446 | -385.845462 | -385.844517 | -385.890865 | 36.295 | CC(C=O)C1(CC1)C#C | C#CC1(C(C)C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
7,835 | 4.00249 | 1.05715 | 0.93256 | 1.6057 | 79.16 | -0.2566 | 0.0834 | 0.34 | 1,351.1538 | 0.198082 | -350.199869 | -350.190059 | -350.189115 | -350.234985 | 35.589 | CC(C)CC1OC1C | CC(C)CC1OC1C | true | CC(C)CC1CC1C | C1CO1 | 114.188 | 33.79 | 1.8198 | 1 | 0 |
88,073 | 3.16023 | 1.25864 | 1.17545 | 1.5152 | 81.93 | -0.2239 | 0.0872 | 0.311 | 1,170.2204 | 0.183153 | -387.064072 | -387.055779 | -387.054835 | -387.096731 | 32.855 | CC1CC11COC2CC12 | CC1CC12COC1CC12 | false | CC1CC12CCC1CC12 | C1C2OCC3(CC3)C12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
111,099 | 2.71371 | 1.28111 | 1.06622 | 2.1277 | 78.51 | -0.2339 | 0.0726 | 0.3065 | 1,218.676 | 0.18314 | -424.197176 | -424.188564 | -424.18762 | -424.230415 | 33.478 | CC1OC2CC1C2CO | CC1OC2CC1C2CO | true | CCC1C2CC(C)C1C2 | C1OC2CC1C2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
115,144 | 2.98649 | 1.10024 | 0.88488 | 3.1628 | 78.13 | -0.2333 | -0.0139 | 0.2194 | 1,338.4579 | 0.18213 | -424.258983 | -424.249487 | -424.248543 | -424.293455 | 35.396 | CC1C(CO)CCC1=O | CC1C(=O)CCC1CO | false | CCC1CCC(C)C1C | O=C1CCCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
4,568 | 5.7343 | 1.52051 | 1.21995 | 2.0337 | 74.17 | -0.2398 | -0.0329 | 0.2069 | 991.6866 | 0.131169 | -342.855663 | -342.847735 | -342.846791 | -342.891086 | 27.435 | CC1=CN=C(C)N=C1 | Cc1cnc(C)nc1 | false | CC1CCC(C)CC1 | c1cncnc1 | 108.144 | 31.506 | 1.09344 | 2 | 0 |
7,684 | 4.10657 | 1.64017 | 1.54095 | 4.3687 | 61.74 | -0.2398 | 0.0077 | 0.2475 | 856.1513 | 0.117778 | -399.786707 | -399.779249 | -399.778305 | -399.817986 | 28.542 | CC1(O)C2NC(=O)C12 | CC1(O)C2NC(=O)C21 | false | CC1CC2C1C2(C)C | O=C1NC2CC12 | 113.116 | 26.0445 | -1.1344 | 2 | 2 |
10,718 | 2.53918 | 2.18851 | 1.35949 | 6.1164 | 64.49 | -0.2502 | 0.0287 | 0.2789 | 923.1943 | 0.143464 | -401.025499 | -401.017714 | -401.01677 | -401.057573 | 29.475 | [NH3+]CC1(CC1)C([O-])=O | [NH3+]CC1(C(=O)[O-])CC1 | false | CCC1(C(C)C)CC1 | C1CC1 | 115.132 | 24.4291 | -2.2416 | 2 | 1 |
37,356 | 2.41417 | 1.85898 | 1.77562 | 1.3412 | 79.02 | -0.2374 | 0.0764 | 0.3137 | 945.0633 | 0.187178 | -387.084727 | -387.077795 | -387.076851 | -387.115701 | 29.42 | C1C2C1C1CCCC2O1 | C1CC2OC(C1)C1CC21 | false | C1CC2CC(C1)C1CC21 | C1CC2OC(C1)C1CC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
57,836 | 3.00758 | 1.1441 | 0.91483 | 2.6602 | 76.17 | -0.2472 | -0.0808 | 0.1664 | 1,279.3915 | 0.120738 | -437.877809 | -437.867588 | -437.866644 | -437.914058 | 34.512 | CN(C)C(=O)C(=O)C#C | C#CC(=O)C(=O)N(C)C | false | CCC(C)C(C)C(C)C | 125.127 | 32.534 | -0.7231 | 2 | 0 | |
58,468 | 2.2977 | 1.20946 | 1.08935 | 1.3208 | 89.1 | -0.244 | 0.0714 | 0.3153 | 1,327.6947 | 0.225395 | -389.48963 | -389.478329 | -389.477385 | -389.524989 | 43.069 | CC(C)C1(C)CC1(C)O | CC(C)C1(C)CC1(C)O | true | CC(C)C1(C)CC1(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
122,359 | 3.09823 | 0.90763 | 0.79842 | 0.7874 | 87.57 | -0.2098 | 0.0894 | 0.2993 | 1,577.1093 | 0.215091 | -405.50871 | -405.497697 | -405.496753 | -405.545229 | 39.44 | COCCN1C(C)C1C | COCCN1C(C)C1C | true | CCCCC1C(C)C1C | C1CN1 | 129.203 | 37.506 | 0.7254 | 2 | 0 |
4,354 | 3.79223 | 1.96544 | 1.30571 | 3.132 | 71.21 | -0.2321 | -0.0153 | 0.2168 | 905.9927 | 0.120918 | -358.920358 | -358.913004 | -358.91206 | -358.952538 | 27.235 | CC1=NC=CC(N)=N1 | Cc1nccc(N)n1 | false | CC1CCCC(C)C1 | c1cncnc1 | 109.132 | 31.1814 | 0.36722 | 3 | 1 |
26,083 | 3.32697 | 1.2038 | 0.99737 | 3.9242 | 79.18 | -0.2226 | 0.0253 | 0.2479 | 1,199.0906 | 0.136224 | -380.868082 | -380.859575 | -380.858631 | -380.901938 | 31.46 | CC(C#C)N1C=CN=C1 | C#CC(C)n1ccnc1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 120.155 | 35.771 | 1.0773 | 2 | 0 |
32,393 | 6.84524 | 0.87363 | 0.77861 | 5.6085 | 74.65 | -0.2361 | -0.0443 | 0.1917 | 1,373.2333 | 0.101215 | -436.710506 | -436.702585 | -436.701641 | -436.743337 | 28.45 | COC1=COC(=C1)C#N | COc1coc(C#N)c1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 123.111 | 29.975 | 1.15988 | 3 | 0 |
18,107 | 3.38535 | 2.16201 | 1.65583 | 0.1489 | 78.43 | -0.2337 | 0.0313 | 0.265 | 861.7542 | 0.18112 | -311.902658 | -311.895969 | -311.895025 | -311.933656 | 27.163 | C1CC2CC=CC2C1 | C1=CC2CCCC2C1 | false | C1CC2CCCC2C1 | C1=CC2CCCC2C1 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
53,599 | 5.08312 | 0.72903 | 0.68819 | 1.887 | 83.76 | -0.2379 | 0.0619 | 0.2999 | 1,669.1365 | 0.157595 | -385.827423 | -385.818041 | -385.817097 | -385.865317 | 33.184 | CC#CCC1CC2OC12 | CC#CCC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
28,586 | 4.75218 | 1.01581 | 0.87929 | 0.7545 | 81.72 | -0.1673 | 0.0578 | 0.2251 | 1,320.4149 | 0.14946 | -398.123912 | -398.115413 | -398.114469 | -398.15737 | 32.144 | NC1=CC=C(N1)N1CC1 | Nc1ccc(N2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(N2CC2)c1 | 123.159 | 37.4181 | 0.4169 | 2 | 2 |
18,597 | 3.25392 | 2.02791 | 1.68048 | 1.6034 | 73.69 | -0.2394 | 0.0833 | 0.3227 | 879.3338 | 0.179259 | -349.013868 | -349.006631 | -349.005686 | -349.045026 | 28.784 | CC1OC2CCCC12 | CC1OC2CCCC12 | true | CC1CC2CCCC12 | C1CC2COC2C1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
18,429 | 3.35417 | 2.07149 | 1.73804 | 4.5462 | 58.57 | -0.2495 | -0.0486 | 0.2009 | 765.7881 | 0.09533 | -398.591446 | -398.584707 | -398.583763 | -398.622752 | 24.498 | O=CC1C2NC(=O)C12 | O=CC1C2NC(=O)C12 | true | CCC1C2CC(C)C12 | O=C1NC2CC12 | 111.1 | 24.9747 | -1.0703 | 2 | 1 |
118,686 | 2.10846 | 0.99856 | 0.93487 | 1.3763 | 89.45 | -0.2405 | 0.0744 | 0.3149 | 1,521.2839 | 0.226039 | -389.488665 | -389.47716 | -389.476216 | -389.525182 | 42.196 | CCCC1(O)C(C)C1C | CCCC1(O)C(C)C1C | true | CCCC1(C)C(C)C1C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
24,481 | 4.13806 | 1.67169 | 1.19068 | 3.9533 | 75.17 | -0.2157 | -0.0741 | 0.1415 | 930.1322 | 0.092917 | -415.64179 | -415.635914 | -415.63497 | -415.671995 | 23.328 | O1C=NC2=CN=CC2=C1 | c1nc2cncc-2co1 | false | C1CCC2CCCC2C1 | c1nc2cncc-2co1 | 120.111 | 30.92 | 1.1744 | 3 | 0 |
24,075 | 7.26218 | 0.78119 | 0.71002 | 4.4201 | 73.04 | -0.2092 | 0.0171 | 0.2263 | 1,479.8189 | 0.114892 | -413.028455 | -413.020317 | -413.019373 | -413.062252 | 29.149 | N#CCNC1=NC=CN1 | N#CCNc1ncc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 122.131 | 32.6904 | 0.34518 | 3 | 2 |
67,860 | 2.54317 | 1.6081 | 1.35361 | 2.8502 | 80.94 | -0.2265 | -0.0203 | 0.2063 | 1,040.0992 | 0.15929 | -385.919637 | -385.911488 | -385.910544 | -385.952225 | 31.62 | CC12C=CCC1CC2=O | CC12C=CCC1CC2=O | true | CC1CC2CCCC12C | O=C1CC2CC=CC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
2,282 | 8.1579 | 1.38315 | 1.26283 | 2.9381 | 62.21 | -0.2278 | -0.0238 | 0.204 | 935.2086 | 0.136017 | -325.754109 | -325.74684 | -325.745896 | -325.786187 | 25.312 | O=CCN1CCC1 | O=CCN1CCC1 | true | CCCC1CCC1 | C1CNC1 | 99.133 | 27.121 | -0.109 | 2 | 0 |
21,036 | 3.92391 | 1.84723 | 1.27609 | 2.1484 | 66.2 | -0.2046 | 0.0119 | 0.2165 | 933.8293 | 0.11863 | -396.003053 | -395.994976 | -395.994032 | -396.036209 | 28.073 | CN1N=C(C)OC1=N | Cc1nn(C)c(=N)o1 | false | CC1CC(C)C(C)C1 | N=c1[nH]nco1 | 113.12 | 26.0657 | -0.19901 | 4 | 1 |
81,358 | 2.56991 | 1.45841 | 1.35648 | 1.2696 | 70.17 | -0.247 | 0.0532 | 0.3002 | 1,041.7625 | 0.160414 | -460.137631 | -460.129515 | -460.128571 | -460.169809 | 32.569 | OC1C2CC1C(O)C2O | OC1C(O)C2CC1C2O | false | CC1C(C)C2CC1C2C | C1CC2CC1C2 | 130.143 | 29.6174 | -1.2812 | 3 | 3 |
106,672 | 2.62592 | 1.25537 | 1.00815 | 2.2732 | 72.24 | -0.2277 | 0.0548 | 0.2825 | 1,235.0171 | 0.156793 | -460.112887 | -460.10343 | -460.102486 | -460.147177 | 35.278 | CC1OC2(CO)CC12O | CC1OC2(CO)CC12O | true | CCC12CC(C)C1(C)C2 | C1OC2CC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
72,003 | 2.67898 | 1.6607 | 1.20655 | 4.7902 | 74.67 | -0.2394 | -0.0261 | 0.2132 | 1,038.9593 | 0.134427 | -421.770138 | -421.762305 | -421.761361 | -421.802378 | 30.039 | CC12CC3OC1(C=O)C23 | CC12CC3OC1(C=O)C32 | false | CCC12CC3CC1(C)C32 | C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
41,826 | 2.31724 | 1.94664 | 1.43026 | 1.0732 | 76.88 | -0.2446 | 0.0777 | 0.3223 | 1,007.1465 | 0.186384 | -424.249 | -424.241546 | -424.240602 | -424.28088 | 30.08 | C1OC2CCCCC1O2 | C1CCC2OCC(C1)O2 | false | C1CCC2CCC(C1)C2 | C1CCC2OCC(C1)O2 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
103,189 | 3.17838 | 1.38647 | 1.29232 | 1.2202 | 77.39 | -0.2387 | 0.0702 | 0.3089 | 1,071.3806 | 0.171377 | -403.083727 | -403.075415 | -403.074471 | -403.116224 | 32.583 | CC1(CO)C2C3CC1N23 | CC1(CO)C2CC3C1N32 | false | CCC1(C)C2CC3C2C31 | C1C2CC3C1N23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
133,102 | 2.79081 | 1.44368 | 1.02515 | 2.9081 | 77.73 | -0.2498 | -0.0258 | 0.224 | 1,154.613 | 0.137069 | -426.050028 | -426.042166 | -426.041221 | -426.082763 | 29.617 | CCC1=CC=CN=C1F | CCc1cccnc1F | false | CCC1CCCCC1C | c1ccncc1 | 125.146 | 33.573 | 1.7831 | 1 | 0 |
109,731 | 1.9365 | 1.53953 | 1.02991 | 4.1046 | 75.65 | -0.2316 | 0.0342 | 0.2658 | 1,218.7322 | 0.170604 | -440.303153 | -440.293365 | -440.292421 | -440.337906 | 36.381 | CC1C(CO)C1C(N)=O | CC1C(CO)C1C(N)=O | true | CCC1C(C)C1C(C)C | C1CC1 | 129.159 | 32.4242 | -0.6539 | 2 | 2 |
88,051 | 2.42127 | 1.35756 | 1.09657 | 5.1497 | 73.37 | -0.2276 | 0.0253 | 0.2529 | 1,147.6251 | 0.13568 | -417.965303 | -417.956662 | -417.955717 | -417.999066 | 31.928 | OC1CC11NCC1C#N | N#CC1CNC12CC2O | false | CCC1CCC12CC2C | C1CC2(CC2)N1 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
114,077 | 3.32474 | 1.1521 | 1.03595 | 0.4905 | 78.24 | -0.2408 | 0.0786 | 0.3194 | 1,245.0273 | 0.182751 | -424.210426 | -424.201727 | -424.200783 | -424.243535 | 33.951 | CC12CC(O1)C(CO)C2 | CC12CC(CO)C(C1)O2 | false | CCC1CC2(C)CC1C2 | C1CC2CC1O2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
47,770 | 2.01471 | 1.65446 | 1.22917 | 2.3149 | 77.6 | -0.2168 | -0.0254 | 0.1914 | 1,092.1305 | 0.148367 | -401.931184 | -401.922712 | -401.921768 | -401.964383 | 32.23 | O=C1CNCCC1C#C | C#CC1CCNCC1=O | false | CCC1CCCCC1C | O=C1CCCNC1 | 123.155 | 34.8167 | -0.2018 | 2 | 1 |
128,103 | 1.94064 | 1.80153 | 0.99794 | 1.333 | 75.23 | -0.2109 | 0.0322 | 0.243 | 1,192.4477 | 0.148252 | -435.282516 | -435.273018 | -435.272074 | -435.317108 | 34.224 | CNC1=C(C)NN=C1O | CNc1c(O)n[nH]c1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 127.147 | 34.5362 | 0.46542 | 3 | 3 |
123,328 | 4.26566 | 1.22222 | 1.03867 | 2.4661 | 78.4 | -0.2425 | 0.0213 | 0.2638 | 1,118.5952 | 0.114156 | -379.614828 | -379.60748 | -379.606536 | -379.647113 | 27.62 | C#CC1CN2N=CC=C12 | C#CC1Cn2nccc21 | false | CCC1CC2CCCC12 | c1cc2n(n1)CC2 | 118.139 | 33.801 | 0.6135 | 2 | 0 |
131,943 | 2.81157 | 1.66665 | 1.05323 | 4.7537 | 75.35 | -0.2437 | -0.0719 | 0.1718 | 1,062.1159 | 0.113642 | -453.902298 | -453.89464 | -453.893696 | -453.934848 | 28.138 | CN1C=CC=C1N(=O)=O | Cn1cccc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 126.115 | 32.0674 | 0.9333 | 3 | 0 |
79,964 | 1.83008 | 1.73191 | 1.54937 | 1.3401 | 83.09 | -0.2227 | 0.0182 | 0.2409 | 1,073.3724 | 0.18192 | -387.086876 | -387.077856 | -387.076912 | -387.119669 | 35.575 | CC1C2C=CC(C)C12O | CC1C=CC2C(C)C12O | false | CC1CCC2C(C)C12C | C1=CC2CC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
36,763 | 6.87057 | 0.45629 | 0.43128 | 4.5868 | 85.06 | -0.2961 | -0.0504 | 0.2457 | 2,299.5791 | 0.112011 | -379.678937 | -379.669533 | -379.668589 | -379.714737 | 31.731 | N#CCCCC#CC#N | N#CC#CCCCC#N | false | CCCCCCCCC | 118.139 | 32.853 | 1.20726 | 2 | 0 | |
19,132 | 3.31419 | 1.77776 | 1.3455 | 2.9201 | 69.39 | -0.2686 | 0.0157 | 0.2842 | 928.3706 | 0.131422 | -342.756659 | -342.74915 | -342.748206 | -342.788616 | 28.011 | N#CC1(CN1)C1CC1 | N#CC1(C2CC2)CN1 | false | CCC1(C2CC2)CC1 | C1CC1C1CN1 | 108.144 | 29.0707 | 0.26198 | 2 | 1 |
10,983 | 2.62497 | 2.27184 | 1.86446 | 1.4695 | 73.73 | -0.2475 | 0.0671 | 0.3146 | 854.9154 | 0.178514 | -349.004578 | -348.996991 | -348.996047 | -349.035709 | 30.559 | CC12CC(CC1)C2O | CC12CCC(C1)C2O | false | CC1C2CCC1(C)C2 | C1CC2CC1C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
61,348 | 3.18888 | 0.93633 | 0.80256 | 3.0251 | 75.42 | -0.2815 | -0.0581 | 0.2234 | 1,399.0156 | 0.109904 | -416.781034 | -416.771618 | -416.770674 | -416.8159 | 33.242 | CC(OC(=N)C#N)C#C | C#CC(C)OC(=N)C#N | false | CCC(C)CC(C)CC | 122.127 | 32.7197 | 0.52555 | 3 | 1 | |
37,816 | 3.09921 | 1.94808 | 1.74662 | 2.2264 | 80.71 | -0.2175 | -0.0016 | 0.2159 | 866.0089 | 0.149866 | -364.695217 | -364.688936 | -364.687992 | -364.725328 | 27.12 | C1C2N3CC22CC=CC132 | C1=CC23CC4N2CC43C1 | false | C1CC23CC4C2CC43C1 | C1=CC23CC4N2CC43C1 | 119.167 | 34.032 | 0.773 | 1 | 0 |
16,303 | 3.54505 | 1.69811 | 1.40273 | 3.8306 | 69.53 | -0.2439 | -0.0403 | 0.2035 | 931.7016 | 0.141422 | -363.827027 | -363.819278 | -363.818334 | -363.859045 | 28.652 | CC1CN2CC12C=O | CC1CN2CC12C=O | true | CCC12CC1CC2C | C1CN2CC12 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
130,629 | 5.0847 | 1.29401 | 1.03813 | 0.9859 | 65.47 | -0.2292 | -0.0202 | 0.209 | 1,036.9035 | 0.091237 | -452.767904 | -452.761299 | -452.760355 | -452.799044 | 25.241 | O=C1CC2=C(N1)ON=C2 | O=C1Cc2cnoc2N1 | false | CC1CC2CCCC2C1 | O=C1Cc2cnoc2N1 | 124.099 | 28.8367 | 0.1692 | 3 | 1 |
42,031 | 3.11068 | 1.43838 | 1.05302 | 1.5392 | 77.94 | -0.246 | 0.0816 | 0.3275 | 1,162.0836 | 0.186111 | -424.246678 | -424.239036 | -424.238091 | -424.278986 | 30.296 | C1OC2CCCCC2O1 | C1CCC2OCOC2C1 | false | C1CCC2CCCC2C1 | C1CCC2OCOC2C1 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
55,665 | 2.09997 | 1.12864 | 0.85983 | 3.7098 | 67.25 | -0.2733 | -0.0504 | 0.2229 | 1,330.5042 | 0.110293 | -454.000173 | -453.990485 | -453.989541 | -454.036446 | 32.772 | NC(=O)CC(C=O)C#N | N#CC(C=O)CC(N)=O | false | CCC(CC)CC(C)C | 126.115 | 28.9784 | -0.79952 | 3 | 1 | |
125,144 | 3.24564 | 1.12323 | 0.8389 | 4.2734 | 83.27 | -0.204 | -0.0229 | 0.1812 | 1,323.278 | 0.124257 | -434.081056 | -434.072114 | -434.07117 | -434.115249 | 31.568 | CC1=C(ON=C1)N=CN | Cc1cnoc1N=CN | false | CCCC1CCCC1C | c1cnoc1 | 125.131 | 33.5794 | 0.60152 | 3 | 1 |
97,909 | 3.49785 | 0.60912 | 0.58417 | 4.0229 | 86.72 | -0.2452 | 0.0259 | 0.2711 | 1,995.8846 | 0.168913 | -403.14968 | -403.138797 | -403.137852 | -403.188667 | 36.806 | CCC#CCN(C)C=O | CCC#CCN(C)C=O | true | CCCCCC(C)CC | 125.171 | 36.761 | 0.488 | 1 | 0 | |
2,426 | 4.2257 | 3.47868 | 2.51903 | 1.3274 | 60.97 | -0.2545 | 0.0802 | 0.3347 | 587.7217 | 0.125875 | -308.44089 | -308.435265 | -308.43432 | -308.46981 | 22.903 | OC12CC3C1CC23 | OC12CC3C1CC32 | false | CC12CC3C1CC32 | C1C2C3CC2C13 | 96.129 | 24.6538 | 0.3871 | 1 | 1 |
123,281 | 10.16152 | 0.69925 | 0.65423 | 2.1607 | 88.09 | -0.2653 | -0.086 | 0.1793 | 1,558.6746 | 0.065494 | -414.34819 | -414.340828 | -414.339883 | -414.380748 | 26.143 | C#CC#CC1=NC=NO1 | C#CC#Cc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 118.095 | 30.009 | 0.0543 | 3 | 0 |
48,679 | 3.54436 | 1.19386 | 1.08218 | 0.8219 | 67.06 | -0.258 | -0.062 | 0.196 | 1,106.372 | 0.111469 | -457.78106 | -457.773356 | -457.772412 | -457.813669 | 28.448 | O=CC12CCC(=O)C1O2 | O=CC12CCC(=O)C1O2 | true | CCC12CCC(C)C1C2 | O=C1CCC2OC12 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
61,990 | 3.80805 | 0.76004 | 0.66731 | 2.0245 | 78.93 | -0.2681 | 0.0135 | 0.2816 | 1,681.2002 | 0.155255 | -423.036717 | -423.025974 | -423.02503 | -423.07417 | 37.082 | CC(COC(C)=O)C#C | C#CC(C)COC(C)=O | false | CCC(C)CCC(C)C | 126.155 | 34.63 | 0.8188 | 2 | 0 | |
88,632 | 3.62249 | 1.0616 | 0.98354 | 1.663 | 75.43 | -0.2304 | 0.0756 | 0.306 | 1,254.779 | 0.1591 | -422.950543 | -422.942326 | -422.941382 | -422.984098 | 31.551 | OC1CC1C1C2COC12 | OC1CC1C1C2COC21 | false | CC1CC1C1C2CCC21 | C1CC1C1C2COC21 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
65,701 | 5.05664 | 0.81607 | 0.77146 | 2.6282 | 76.96 | -0.2512 | -0.0316 | 0.2196 | 1,450.2549 | 0.131158 | -421.782281 | -421.772526 | -421.771582 | -421.817622 | 34.602 | CC1(CC=O)OC1C#C | C#CC1OC1(C)CC=O | false | CCCC1(C)CC1CC | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
63,155 | 2.3684 | 1.68706 | 1.33987 | 2.5698 | 68.38 | -0.2321 | -0.042 | 0.1901 | 1,008.5967 | 0.134157 | -458.931238 | -458.922735 | -458.921791 | -458.964446 | 31.629 | CC1(O)C2COC2C1=O | CC1(O)C(=O)C2OCC21 | false | CC1C2CCC2C1(C)C | O=C1CC2COC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
126,552 | 4.72995 | 0.79096 | 0.72198 | 0.4088 | 83.26 | -0.2448 | 0.0032 | 0.2479 | 1,641.601 | 0.171679 | -399.350499 | -399.340823 | -399.339879 | -399.38803 | 33.282 | CCCC1=NN(C)N=C1 | CCCc1cnn(C)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 125.175 | 34.998 | 0.7676 | 3 | 0 |
65,747 | 3.07586 | 1.04385 | 0.98923 | 2.1914 | 70.08 | -0.2512 | -0.0445 | 0.2067 | 1,245.6201 | 0.131819 | -458.969476 | -458.959976 | -458.959032 | -459.005044 | 32.912 | CC1(CC=O)OCC1=O | CC1(CC=O)OCC1=O | true | CCCC1(C)CCC1C | O=C1COC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
84,520 | 2.79965 | 1.72698 | 1.24805 | 1.3175 | 84.94 | -0.2144 | -0.0203 | 0.1941 | 1,039.1018 | 0.161159 | -385.901528 | -385.893928 | -385.892984 | -385.933436 | 29.986 | CC1C=CC2=CCOC12 | CC1C=CC2=CCOC21 | false | CC1CCC2CCCC12 | C1=CC2=CCOC2C1 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
111,752 | 2.60161 | 1.23688 | 1.0235 | 2.4084 | 79.8 | -0.2293 | 0.0736 | 0.3029 | 1,291.7848 | 0.180638 | -424.172288 | -424.162667 | -424.161722 | -424.207037 | 35.024 | CCC12OCC1C2OC | CCC12OCC1C2OC | true | CCC1C2CCC12CC | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
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