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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
32,655 | 2.04532 | 1.63689 | 0.97525 | 5.2029 | 78.48 | -0.2427 | -0.0534 | 0.1892 | 1,194.3077 | 0.137027 | -418.060621 | -418.052214 | -418.05127 | -418.094191 | 30.161 | CCN1C=NC=C1C=O | CCn1cncc1C=O | false | CCC1CCCC1CC | c1c[nH]cn1 | 124.143 | 33.2885 | 0.7155 | 3 | 0 |
12,920 | 3.00877 | 1.73382 | 1.43393 | 2.0534 | 67.7 | -0.2353 | 0.0693 | 0.3046 | 951.0056 | 0.152982 | -384.893323 | -384.885087 | -384.884142 | -384.926243 | 30.46 | CC12OCC1C2CO | CC12OCC1C2CO | true | CCC1C2CCC12C | C1OC2CC12 | 114.144 | 28.4228 | 0.0136 | 2 | 1 |
62,237 | 4.66439 | 0.58553 | 0.54052 | 2.6578 | 80.33 | -0.2558 | -0.028 | 0.2278 | 1,980.66 | 0.154286 | -422.987234 | -422.976473 | -422.975529 | -423.025045 | 36.772 | CC(OCCC=O)C#C | C#CC(C)OCCC=O | false | CCCCCC(C)CC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
96,977 | 4.16896 | 1.12637 | 0.9994 | 3.2192 | 79.41 | -0.2133 | 0.0564 | 0.2697 | 1,254.0376 | 0.159016 | -419.209948 | -419.20108 | -419.200135 | -419.243471 | 33.256 | CN=C1NC2(C)CC2O1 | CN=C1NC2(C)CC2O1 | true | CCC1CC2CC2(C)C1 | N=C1NC2CC2O1 | 126.159 | 34.3897 | 0.123 | 2 | 1 |
113,377 | 2.59093 | 0.97863 | 0.81688 | 2.3019 | 78.75 | -0.2459 | 0.0566 | 0.3025 | 1,486.4851 | 0.193216 | -441.449519 | -441.438993 | -441.438049 | -441.485443 | 38.456 | CCC1(CO)NC1CO | CCC1(CO)NC1CO | true | CCC1CC1(CC)CC | C1CN1 | 131.175 | 34.1173 | -0.9084 | 3 | 3 |
100,878 | 2.34612 | 1.0033 | 0.74283 | 3.6006 | 82.86 | -0.2806 | 0.0287 | 0.3093 | 1,566.3884 | 0.192403 | -404.369003 | -404.358016 | -404.357072 | -404.40556 | 39.197 | CCC(C)C(CO)C#N | CCC(C)C(C#N)CO | false | CCC(C)C(CC)CC | 127.187 | 35.6438 | 1.16458 | 2 | 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 |
18,187 | 4.26313 | 1.921 | 1.55261 | 4.0808 | 65.94 | -0.2469 | -0.0155 | 0.2314 | 802.3141 | 0.108974 | -341.568633 | -341.562289 | -341.561345 | -341.599124 | 24.298 | N#CC1C=CC2CN12 | N#CC1C=CC2CN12 | true | CCC1CCC2CC12 | C1=CC2CN2C1 | 106.128 | 29.035 | 0.13258 | 2 | 0 |
27,697 | 2.8222 | 1.33984 | 0.91888 | 3.6695 | 77.63 | -0.2522 | -0.0458 | 0.2064 | 1,221.5323 | 0.11227 | -416.876058 | -416.867441 | -416.866497 | -416.909775 | 30.127 | CC1=NC(C)=C(O1)C#N | Cc1nc(C)c(C#N)o1 | false | CCC1CC(C)CC1C | c1cocn1 | 122.127 | 30.692 | 1.16312 | 3 | 0 |
118,575 | 2.68811 | 0.70602 | 0.5859 | 1.2276 | 86.36 | -0.2438 | 0.0784 | 0.3222 | 1,978.0506 | 0.226084 | -426.617813 | -426.605776 | -426.604832 | -426.656141 | 41.874 | CCCC(CCO)OC | CCCC(CCO)OC | true | CCCC(CC)CCC | 132.203 | 37.4078 | 1.1839 | 2 | 1 | |
52,069 | 2.75024 | 1.10065 | 0.88107 | 6.2378 | 67.79 | -0.2893 | -0.0101 | 0.2791 | 1,281.0007 | 0.111493 | -453.938598 | -453.929787 | -453.928843 | -453.97354 | 30.353 | O=COCC1(CN1)C#N | N#CC1(COC=O)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 126.115 | 28.3627 | -0.97502 | 4 | 1 |
45,939 | 2.27412 | 1.99133 | 1.16483 | 0.5574 | 71.51 | -0.2592 | -0.0386 | 0.2206 | 1,020.2988 | 0.124822 | -437.915943 | -437.90821 | -437.907266 | -437.948436 | 29.106 | N=C1OCC(=O)C11CC1 | N=C1OCC(=O)C12CC2 | false | CC1CCC(C)C12CC2 | N=C1OCC(=O)C12CC2 | 125.127 | 30.3527 | 0.34317 | 3 | 1 |
111,078 | 2.40093 | 1.60742 | 1.28049 | 3.7417 | 71.84 | -0.2277 | -0.0104 | 0.2173 | 1,054.9103 | 0.148338 | -439.059011 | -439.051058 | -439.050114 | -439.091859 | 30.149 | COC1C2CC(=O)C1N2 | COC1C2CC(=O)C1N2 | true | CCC1C2CC(C)C1C2 | O=C1CC2CC1N2 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
72,304 | 2.29243 | 1.97675 | 1.54282 | 2.9186 | 74.05 | -0.2249 | -0.0485 | 0.1763 | 935.8546 | 0.1346 | -417.866302 | -417.858408 | -417.857464 | -417.898055 | 31.186 | CC12C3NC1=NCC23O | CC12C3=NCC1(O)C2N3 | false | CC12CCC3CC1C32C | C1N=C2NC3C1C23 | 124.143 | 32.2825 | -0.8787 | 3 | 2 |
41,385 | 2.57233 | 1.99321 | 1.34348 | 1.3311 | 81.06 | -0.231 | 0.0054 | 0.2364 | 988.8844 | 0.161051 | -385.846595 | -385.839451 | -385.838507 | -385.878026 | 29.031 | C1CC23OCC2=CCC13 | C1=C2COC23CCC3C1 | false | C1CC2CCC23CCC13 | C1=C2COC23CCC3C1 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
128,743 | 3.87186 | 1.28696 | 1.02007 | 3.0002 | 71.16 | -0.2593 | 0.0103 | 0.2697 | 1,136.6808 | 0.126158 | -434.032804 | -434.0251 | -434.024156 | -434.065812 | 27.396 | COC1CN2N=CN=C12 | COC1Cn2ncnc21 | false | CCC1CC2CCCC12 | c1nc2n(n1)CC2 | 125.131 | 29.772 | -0.0208 | 4 | 0 |
13,179 | 3.72283 | 1.50718 | 1.14156 | 4.5035 | 61.45 | -0.2649 | 0.0042 | 0.2691 | 1,003.8485 | 0.118294 | -399.779134 | -399.771067 | -399.770122 | -399.81237 | 28.031 | OC(C#N)C1CCO1 | N#CC(O)C1CCO1 | false | CCC(C)C1CCC1 | C1COC1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
44,385 | 3.84724 | 1.59273 | 1.44864 | 3.7164 | 68.65 | -0.2598 | 0.0245 | 0.2843 | 914.4565 | 0.126895 | -437.852869 | -437.846643 | -437.845699 | -437.883407 | 25.6 | N=C1OC2C3CC(O3)C12 | N=C1OC2C3CC(O3)C12 | true | CC1CC2C3CC(C3)C12 | N=C1OC2C3CC(O3)C12 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
28,440 | 3.15346 | 1.31064 | 0.93117 | 2.1632 | 80.07 | -0.202 | 0.0085 | 0.2105 | 1,221.2511 | 0.135981 | -421.904389 | -421.895728 | -421.894784 | -421.938341 | 32.614 | CC1=CC=C(O)C(O)=C1 | Cc1ccc(O)c(O)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 124.139 | 34.5086 | 1.40622 | 2 | 2 |
127,405 | 3.05904 | 1.67131 | 1.11642 | 5.4041 | 75.79 | -0.1973 | 0.0152 | 0.2124 | 1,055.0811 | 0.139007 | -414.171229 | -414.163686 | -414.162742 | -414.203187 | 28.622 | CN1CCC2=C1NN=N2 | CN1CCc2nn[nH]c21 | false | CC1CCC2CCCC12 | C1Cc2nn[nH]c2N1 | 124.147 | 33.3567 | -0.203 | 3 | 1 |
60,063 | 3.0048 | 0.94053 | 0.91254 | 1.2889 | 88.77 | -0.256 | 0.0646 | 0.3206 | 1,483.2515 | 0.227367 | -389.489031 | -389.478478 | -389.477533 | -389.524344 | 40.258 | CC(O)CC1(C)CCC1 | CC(O)CC1(C)CCC1 | true | CC(C)CC1(C)CCC1 | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
20,679 | 3.29098 | 1.026 | 0.80772 | 3.7579 | 57.93 | -0.2506 | -0.0521 | 0.1985 | 1,312.8685 | 0.076914 | -414.720727 | -414.709837 | -414.708893 | -414.763346 | 30.588 | CC1=CON=NC1=O | Cc1connc1=O | false | CC1CCCCC1C | O=c1cconn1 | 112.088 | 25.305 | -0.26178 | 4 | 0 |
99,038 | 4.77158 | 0.75726 | 0.66267 | 2.0525 | 84.07 | -0.2295 | 0.0117 | 0.2412 | 1,723.2488 | 0.16872 | -436.514298 | -436.50287 | -436.501926 | -436.552838 | 38.172 | CNC(=O)NC(C)=NC | CN=C(C)NC(=O)NC | false | CCC(C)CC(C)CC | 129.163 | 36.6244 | -0.0364 | 2 | 2 | |
50,579 | 3.61423 | 1.09149 | 0.9326 | 2.0905 | 75.54 | -0.2491 | -0.0233 | 0.2258 | 1,253.8737 | 0.160121 | -423.035656 | -423.027558 | -423.026613 | -423.068992 | 30.577 | O=CC1CCC2OC2C1 | O=CC1CCC2OC2C1 | true | CCC1CCC2CC2C1 | C1CCC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
107,135 | 2.85125 | 1.28122 | 1.13919 | 0.7708 | 74.87 | -0.2267 | 0.0655 | 0.2921 | 1,170.7535 | 0.156926 | -422.947647 | -422.938946 | -422.938002 | -422.980841 | 33.837 | CCC12OC1C1(O)CC21 | CCC12OC1C1(O)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1OC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
96,217 | 2.76707 | 1.41434 | 0.97953 | 3.4022 | 81.15 | -0.2191 | -0.0538 | 0.1653 | 1,204.7009 | 0.160412 | -419.229037 | -419.220216 | -419.219272 | -419.263082 | 31.956 | CN1CCCN=C1C=O | CN1CCCN=C1C=O | true | CCC1CCCCC1C | C1=NCCCN1 | 126.159 | 35.613 | -0.0807 | 3 | 0 |
34,968 | 4.24338 | 1.37056 | 1.31547 | 1.7282 | 81.47 | -0.2272 | 0.0302 | 0.2574 | 1,012.475 | 0.149742 | -364.715107 | -364.708288 | -364.707343 | -364.74607 | 28.543 | C#CC1C2C3CC2N1C3 | C#CC1C2C3CC2N1C3 | true | CCC1C2CC3CC2C31 | C1C2CN3CC2C13 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
5,318 | 4.3323 | 1.5128 | 1.21468 | 3.261 | 73.47 | -0.2165 | 0.0366 | 0.2532 | 1,021.574 | 0.155329 | -344.034746 | -344.026805 | -344.025861 | -344.067254 | 29.776 | CC(C)C1=CNC=N1 | CC(C)c1c[nH]cn1 | false | CC(C)C1CCCC1 | c1c[nH]cn1 | 110.16 | 32.6767 | 1.5331 | 1 | 1 |
33,125 | 2.9863 | 0.99071 | 0.79359 | 1.0295 | 85.11 | -0.213 | 0.0283 | 0.2413 | 1,500.8571 | 0.182181 | -387.133831 | -387.12421 | -387.123266 | -387.168983 | 35.066 | CCCC1=COC=C1C | CCCc1cocc1C | false | CCCC1CCCC1C | c1ccoc1 | 124.183 | 37.44 | 2.54052 | 1 | 0 |
17,250 | 4.63425 | 1.59717 | 1.53087 | 1.7718 | 67.2 | -0.2252 | 0.0716 | 0.2968 | 881.2175 | 0.143402 | -363.773121 | -363.76622 | -363.765276 | -363.804245 | 26.868 | OCC12CN3CC1C23 | OCC12CN3CC1C32 | false | CCC12CC3CC1C32 | C1C2C3CN1C23 | 111.144 | 28.3698 | -0.7073 | 2 | 1 |
24,799 | 3.89257 | 1.29515 | 0.97181 | 4.3734 | 74.55 | -0.2623 | -0.077 | 0.1853 | 1,104.7717 | 0.077965 | -431.651523 | -431.644259 | -431.643315 | -431.683849 | 26.468 | N=C1N=COC(=N1)C#C | C#Cc1nc(=N)nco1 | false | CCC1CCCC(C)C1 | N=c1ncocn1 | 121.099 | 28.0877 | -0.46963 | 4 | 1 |
92,656 | 2.74647 | 1.60773 | 1.28703 | 2.0961 | 71.14 | -0.2507 | 0.0817 | 0.3323 | 1,042.5968 | 0.160489 | -460.144941 | -460.137089 | -460.136145 | -460.177697 | 29.997 | CC1OC2COCOC12 | CC1OC2COCOC12 | true | CC1CC2CCCCC12 | C1OCC2OCC2O1 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
47,686 | 2.18003 | 1.68673 | 0.99955 | 1.0597 | 72.53 | -0.2555 | -0.0275 | 0.2281 | 1,144.0832 | 0.138217 | -455.179243 | -455.171276 | -455.170332 | -455.21237 | 29.785 | N=C1COCCC(=O)N1 | N=C1COCCC(=O)N1 | true | CC1CCCCC(C)C1 | N=C1COCCC(=O)N1 | 128.131 | 31.3054 | -0.49983 | 3 | 2 |
40,001 | 3.34911 | 1.47125 | 1.37332 | 1.3214 | 81.81 | -0.2226 | 0.0853 | 0.3079 | 1,044.3643 | 0.184769 | -387.065381 | -387.058111 | -387.057166 | -387.096694 | 30.849 | C1CC11CC2CC(C2)O1 | C1C2CC1OC1(CC1)C2 | false | C1C2CC1CC1(CC1)C2 | C1C2CC1OC1(CC1)C2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
66,930 | 2.18091 | 1.92052 | 1.48554 | 1.0177 | 81.74 | -0.237 | 0.0774 | 0.3144 | 1,020.9223 | 0.18138 | -387.046738 | -387.038015 | -387.037071 | -387.079108 | 35.024 | CC12C3CC(C13)C2(C)O | CC1(O)C2CC3C2C31C | false | CC1(C)C2CC3C2C31C | C1C2CC3C1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
122,718 | 5.64632 | 0.4596 | 0.43182 | 2.8017 | 92.09 | -0.2398 | 0.0303 | 0.2702 | 2,639.2727 | 0.214721 | -405.553755 | -405.542051 | -405.541107 | -405.592857 | 40.021 | CCCOC=NCCC | CCCN=COCCC | false | CCCCCCCCC | 129.203 | 39.893 | 1.8513 | 2 | 0 | |
10,598 | 2.99805 | 1.79629 | 1.35619 | 2.4099 | 64.04 | -0.244 | -0.0512 | 0.1929 | 921.5365 | 0.116019 | -399.781971 | -399.773747 | -399.772803 | -399.81458 | 28.999 | CN1CC1(C=O)C=O | CN1CC1(C=O)C=O | true | CCC1(CC)CC1C | C1CN1 | 113.116 | 27.489 | -0.9316 | 3 | 0 |
5,854 | 2.91584 | 1.3724 | 1.21456 | 0.182 | 74.05 | -0.2462 | 0.0661 | 0.3123 | 1,147.5883 | 0.196555 | -387.35057 | -387.340011 | -387.339067 | -387.385108 | 39.206 | CCC(O)C(C)(C)O | CCC(O)C(C)(C)O | true | CCC(C)C(C)(C)C | 118.176 | 32.5956 | 0.5282 | 2 | 2 | |
43,887 | 2.96363 | 1.43237 | 1.12555 | 2.6432 | 72.96 | -0.2485 | -0.0065 | 0.242 | 1,060.2328 | 0.113956 | -412.952672 | -412.944986 | -412.944042 | -412.984919 | 29.146 | N=C1NC2(CNC12)C#N | N#CC12CNC1C(=N)N2 | false | CCC12CCC1C(C)C2 | N=C1NC2CNC12 | 122.131 | 30.9971 | -1.19895 | 3 | 3 |
123,408 | 5.13796 | 0.94588 | 0.82848 | 3.4682 | 76.65 | -0.2527 | 0.0152 | 0.2679 | 1,369.2993 | 0.150686 | -398.146645 | -398.138752 | -398.137808 | -398.180308 | 29.252 | C(C1CC1)C1=NC=NN1 | c1n[nH]c(CC2CC2)n1 | false | C1CCC(CC2CC2)C1 | c1n[nH]c(CC2CC2)n1 | 123.159 | 32.8107 | 0.7572 | 2 | 1 |
129,932 | 3.06687 | 1.22371 | 0.91221 | 1.6882 | 74.98 | -0.1857 | 0.0327 | 0.2183 | 1,249.3781 | 0.149727 | -435.276332 | -435.267485 | -435.266541 | -435.310544 | 33.214 | NC1=CNN=C1CCO | Nc1c[nH]nc1CCO | false | CCCC1CCCC1C | c1cn[nH]c1 | 127.147 | 33.7899 | -0.4733 | 3 | 3 |
105,714 | 2.37352 | 1.46479 | 1.17931 | 3.949 | 72.68 | -0.2768 | -0.0084 | 0.2683 | 1,107.6865 | 0.136313 | -418.035933 | -418.027289 | -418.026345 | -418.06978 | 31.072 | CCC1(COC=N1)C#N | CCC1(C#N)COC=N1 | false | CCC1(CC)CCCC1 | C1=NCCO1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
93,171 | 2.75357 | 1.3275 | 0.95509 | 4.1798 | 73.64 | -0.2245 | -0.0748 | 0.1497 | 1,219.3701 | 0.147457 | -439.112768 | -439.104098 | -439.103154 | -439.146544 | 32.206 | CC1CC(=O)C(=O)CN1 | CC1CC(=O)C(=O)CN1 | true | CC1CCC(C)C(C)C1 | O=C1CCNCC1=O | 127.143 | 32.0957 | -0.4936 | 3 | 1 |
29,966 | 3.79458 | 1.02593 | 0.81578 | 4.6286 | 75.28 | -0.2336 | 0.018 | 0.2516 | 1,345.3118 | 0.125655 | -396.98568 | -396.977151 | -396.976207 | -397.020154 | 29.837 | CN1C=NC(CC#N)=C1 | Cn1cnc(CC#N)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 121.143 | 32.525 | 0.48618 | 3 | 0 |
23,253 | 3.09101 | 1.45443 | 1.10534 | 3.2683 | 70.32 | -0.2316 | -0.0639 | 0.1677 | 1,060.5188 | 0.113112 | -453.89258 | -453.885015 | -453.884071 | -453.924846 | 28.796 | ON=C1CC2NC2C1=O | O=C1C(=NO)CC2NC12 | false | CCC1CC2CC2C1C | N=C1CC2NC2C1=O | 126.115 | 29.5572 | -0.8702 | 4 | 2 |
99,900 | 2.28205 | 1.34348 | 1.04098 | 2.3723 | 80.66 | -0.2401 | 0.026 | 0.2661 | 1,243.5595 | 0.168314 | -403.084373 | -403.074158 | -403.073214 | -403.119211 | 37.838 | CCC(O)(C#C)C1CN1 | C#CC(O)(CC)C1CN1 | false | CCC(C)(CC)C1CC1 | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
73,519 | 3.05804 | 1.78785 | 1.3841 | 2.9874 | 72.99 | -0.2272 | -0.0068 | 0.2204 | 945.6014 | 0.137022 | -417.939166 | -417.931863 | -417.930919 | -417.970435 | 29.299 | OC12CCN=C1N1CC21 | OC12CCN=C1N1CC12 | false | CC12CCCC1C1CC12 | C1CC2C(=N1)N1CC21 | 124.143 | 32.3628 | -0.7825 | 3 | 1 |
52,474 | 4.49218 | 0.55248 | 0.50398 | 3.3039 | 94.4 | -0.2488 | -0.0301 | 0.2188 | 2,118.2069 | 0.110959 | -379.626386 | -379.616162 | -379.615218 | -379.664852 | 34.147 | CC#CC#CC(N)C#N | CC#CC#CC(N)C#N | true | CCCCCC(C)CC | 118.139 | 34.8144 | -0.13602 | 2 | 1 | |
49,769 | 2.26999 | 1.87911 | 1.17843 | 1.7726 | 69.11 | -0.2396 | -0.035 | 0.2046 | 1,024.4423 | 0.123607 | -437.88636 | -437.87847 | -437.877525 | -437.919707 | 28.927 | O=CC1N=COC11CC1 | O=CC1N=COC12CC2 | false | CCC1CCCC12CC2 | C1=NCC2(CC2)O1 | 125.127 | 31.394 | 0.145 | 3 | 0 |
22,545 | 2.12489 | 1.10429 | 0.82286 | 2.183 | 80.1 | -0.2424 | -0.0365 | 0.2059 | 1,454.1265 | 0.166678 | -440.262447 | -440.251522 | -440.250578 | -440.299375 | 38.022 | CCC(C=O)C(C)=NO | CCC(C=O)C(C)=NO | true | CCC(C)C(CC)CC | 129.159 | 34.7405 | 1.0616 | 3 | 1 | |
117,574 | 2.81841 | 0.99909 | 0.81514 | 0.9729 | 82.16 | -0.2394 | 0.0416 | 0.281 | 1,470.8787 | 0.168156 | -403.061089 | -403.050959 | -403.050015 | -403.096791 | 36.127 | COCC(C#C)N1CC1 | C#CC(COC)N1CC1 | false | CCCC(CC)C1CC1 | C1CN1 | 125.171 | 36.07 | -0.0498 | 2 | 0 |
105,799 | 2.2576 | 1.49634 | 1.22822 | 1.4227 | 86.04 | -0.2141 | 0.0677 | 0.2817 | 1,178.0489 | 0.193754 | -367.125201 | -367.116125 | -367.11518 | -367.158826 | 35.155 | CCC12C(C)C1C1CN21 | CCC12C(C)C1C1CN12 | false | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
24,821 | 3.01639 | 1.51149 | 1.00693 | 9.2374 | 74.8 | -0.2433 | -0.0562 | 0.1871 | 1,071.1408 | 0.092196 | -415.680189 | -415.67306 | -415.672115 | -415.71197 | 26.682 | O=C1C=CNC=C1C#N | N#Cc1c[nH]ccc1=O | false | CCC1CCCCC1C | O=c1cc[nH]cc1 | 120.111 | 31.7777 | 0.24658 | 2 | 1 |
20,523 | 5.09441 | 1.63806 | 1.24898 | 3.769 | 56.18 | -0.2676 | -0.0749 | 0.1927 | 888.4186 | 0.083389 | -414.671242 | -414.664332 | -414.663388 | -414.703196 | 23.767 | CC(=O)C1=NOC=N1 | CC(=O)c1ncon1 | false | CC(C)C1CCCC1 | c1ncon1 | 112.088 | 24.3025 | 0.2722 | 4 | 0 |
44,192 | 5.70443 | 1.04627 | 0.95902 | 3.2576 | 63.78 | -0.2679 | -0.0263 | 0.2416 | 1,137.2469 | 0.089776 | -452.734947 | -452.727698 | -452.726754 | -452.767127 | 26.435 | O=C1NC2C(OC12)C#N | N#CC1OC2C(=O)NC12 | false | CCC1CC2C(C)CC12 | O=C1NC2COC12 | 124.099 | 26.2047 | -1.22422 | 3 | 1 |
120,502 | 3.14194 | 0.89724 | 0.7789 | 1.2676 | 88.81 | -0.2297 | 0.018 | 0.2476 | 1,596.5786 | 0.204802 | -388.310052 | -388.300158 | -388.299214 | -388.345451 | 36.667 | CCCC1OC(C)C=C1 | CCCC1C=CC(C)O1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
95,701 | 3.49421 | 1.22394 | 0.95935 | 4.5344 | 69.02 | -0.253 | 0.0335 | 0.2864 | 1,209.2034 | 0.149173 | -476.266856 | -476.258547 | -476.257603 | -476.299919 | 31.178 | CC1CNC(=O)OCO1 | CC1CNC(=O)OCO1 | true | CC1CCCC(C)CC1 | O=C1NCCOCO1 | 131.131 | 29.8977 | 0.0888 | 3 | 1 |
33,453 | 2.43703 | 1.30156 | 1.06202 | 0.6575 | 88.86 | -0.2391 | 0.0542 | 0.2932 | 1,249.8412 | 0.181911 | -349.900249 | -349.891226 | -349.890282 | -349.934014 | 35.051 | C#CC1(CC1)C1CCC1 | C#CC1(C2CCC2)CC1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CC2)C1 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
58,403 | 2.12388 | 1.18958 | 0.79802 | 4.9725 | 67.43 | -0.2978 | -0.0235 | 0.2743 | 1,366.363 | 0.120684 | -475.044268 | -475.03423 | -475.033286 | -475.080536 | 34.053 | CC(O)C(OC=O)C#N | CC(O)C(C#N)OC=O | false | CCCC(CC)C(C)C | 129.115 | 28.2308 | -0.56762 | 4 | 1 | |
21,739 | 5.52229 | 2.32063 | 1.63398 | 4.1422 | 55.14 | -0.2532 | -0.062 | 0.1911 | 679.8931 | 0.061952 | -413.424158 | -413.418947 | -413.418003 | -413.453364 | 19.82 | O1C=CC2=C1N=NO2 | c1cc2onnc2o1 | false | C1CC2CCCC2C1 | c1cc2onnc2o1 | 110.072 | 24.07 | 0.8158 | 4 | 0 |
38,083 | 2.71726 | 1.81602 | 1.24247 | 1.6579 | 84.66 | -0.1844 | -0.015 | 0.1694 | 1,001.8789 | 0.139307 | -380.797521 | -380.790231 | -380.789287 | -380.829378 | 28.734 | N1C2C=CC3C4NC23C14 | C1=CC2C3NC24C1NC34 | false | C1CC2C3CC24C1CC34 | C1=CC2C3NC24C1NC34 | 120.155 | 32.9964 | -0.763 | 2 | 2 |
113,695 | 2.78953 | 0.93029 | 0.86083 | 1.3531 | 89.41 | -0.257 | 0.0735 | 0.3305 | 1,519.2605 | 0.226579 | -389.475266 | -389.46418 | -389.463236 | -389.51135 | 41.758 | CC(C)(C)C1CC1CO | CC(C)(C)C1CC1CO | true | CCC1CC1C(C)(C)C | C1CC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
80,893 | 2.25264 | 1.90786 | 1.73097 | 1.5529 | 77.98 | -0.2039 | 0.0837 | 0.2875 | 955.4423 | 0.170683 | -403.081467 | -403.073442 | -403.072498 | -403.113532 | 32.13 | CN1C2CC1(C)C1OC21 | CN1C2CC1(C)C1OC21 | true | CC1C2CC1(C)C1CC21 | C1C2NC1C1OC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
122,667 | 4.87655 | 0.60671 | 0.56181 | 1.7783 | 89.63 | -0.2373 | 0.0823 | 0.3196 | 2,062.7185 | 0.229393 | -389.507712 | -389.497287 | -389.496343 | -389.544731 | 37.282 | CCCCC1CCOC1 | CCCCC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
109,849 | 2.15134 | 1.44752 | 1.04694 | 1.7747 | 69.7 | -0.2386 | 0.0241 | 0.2627 | 1,178.6546 | 0.146391 | -476.20688 | -476.197425 | -476.196481 | -476.241503 | 33.802 | COC1C(O)C1NC=O | COC1C(O)C1NC=O | true | CCCC1C(C)C1CC | C1CC1 | 131.131 | 29.7915 | -1.5095 | 3 | 2 |
24,587 | 4.69718 | 1.08144 | 1.01049 | 1.7127 | 76.08 | -0.2223 | 0.0037 | 0.226 | 1,203.5659 | 0.137575 | -421.832368 | -421.824847 | -421.823902 | -421.865413 | 27.863 | C1CC(O1)C1=CC=CO1 | c1coc(C2CCO2)c1 | false | C1CCC(C2CCC2)C1 | c1coc(C2CCO2)c1 | 124.139 | 32.018 | 1.741 | 2 | 0 |
30,047 | 2.4535 | 1.8872 | 1.07478 | 1.0709 | 76.74 | -0.2008 | -0.0241 | 0.1766 | 1,066.0663 | 0.126675 | -434.139652 | -434.131585 | -434.130641 | -434.172146 | 30.387 | CN1C=NC=C(N)C1=O | Cn1cncc(N)c1=O | false | CC1CCCC(C)C1C | O=c1ccnc[nH]1 | 125.131 | 33.8904 | -0.6375 | 4 | 1 |
96,651 | 3.17876 | 1.14332 | 0.85901 | 1.5134 | 83.34 | -0.2379 | -0.015 | 0.2229 | 1,350.928 | 0.157843 | -419.243203 | -419.233394 | -419.23245 | -419.27923 | 34.057 | CN=C(C)N1CCC1=O | CN=C(C)N1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 126.159 | 35.363 | 0.2669 | 2 | 0 |
131,689 | 2.7085 | 1.25208 | 0.86085 | 5.7013 | 65.75 | -0.2687 | -0.075 | 0.1937 | 1,235.5441 | 0.099714 | -473.806537 | -473.798184 | -473.79724 | -473.840536 | 28.716 | OCC1=CON=C1C=O | O=Cc1nocc1CO | false | CCC1CCCC1CC | c1cnoc1 | 127.099 | 27.8133 | -0.0206 | 4 | 1 |
49,173 | 3.03233 | 1.42597 | 1.03732 | 3.2532 | 65.61 | -0.2541 | -0.1061 | 0.148 | 1,067.0629 | 0.088403 | -456.564256 | -456.55695 | -456.556005 | -456.596441 | 26.462 | O=CC1=CC2OC2C1=O | O=CC1=CC2OC2C1=O | true | CCC1CC2CC2C1C | O=C1C=CC2OC12 | 124.095 | 27.815 | -0.5382 | 3 | 0 |
63,029 | 3.15592 | 1.21338 | 1.14716 | 0.1916 | 90.64 | -0.2366 | 0.0954 | 0.332 | 1,233.2145 | 0.205102 | -351.118159 | -351.109133 | -351.108189 | -351.151064 | 36.28 | CC1(C)C2CC3(CC3)C12 | CC1(C)C2CC3(CC3)C21 | false | CC1(C)C2CC3(CC3)C21 | C1C2CC3(CC3)C12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
63,757 | 3.09246 | 1.41117 | 1.26344 | 2.4232 | 77.73 | -0.2281 | 0.0062 | 0.2344 | 1,069.009 | 0.158373 | -422.997601 | -422.989223 | -422.988278 | -423.030042 | 32.759 | CC1(O)CC2=CCOC12 | CC1(O)CC2=CCOC21 | false | CC1(C)CC2CCCC21 | C1=C2CCC2OC1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
133,414 | 3.15748 | 1.41242 | 0.97588 | 3.2733 | 53.31 | -0.2861 | -0.1004 | 0.1856 | 1,027.0445 | 0.051733 | -557.800808 | -557.794041 | -557.793096 | -557.832458 | 24.691 | FC1=CC(=O)ON=C1F | O=c1cc(F)c(F)no1 | false | CC1CCC(C)C(C)C1 | O=c1cccno1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
131,874 | 5.46923 | 0.81033 | 0.73882 | 3.2767 | 71.2 | -0.2232 | 0.0245 | 0.2477 | 1,498.2707 | 0.137273 | -455.151154 | -455.142627 | -455.141683 | -455.185408 | 30.947 | OCCOC1=NNC=C1 | OCCOc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 128.131 | 31.1685 | -0.2192 | 3 | 2 |
103,076 | 2.07521 | 1.33963 | 1.12527 | 2.1508 | 82.29 | -0.2286 | 0.0647 | 0.2933 | 1,266.6671 | 0.201807 | -425.413368 | -425.402083 | -425.401139 | -425.448918 | 41.987 | CCC1(C)C(O)C1(C)O | CCC1(C)C(O)C1(C)O | true | CCC1(C)C(C)C1(C)C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
2,712 | 8.68074 | 1.10067 | 1.04667 | 3.9112 | 59.76 | -0.2485 | 0.0346 | 0.283 | 1,108.154 | 0.136001 | -362.92816 | -362.919857 | -362.918913 | -362.961983 | 27.606 | COCCNC=O | COCCNC=O | true | CCCCCCC | 103.121 | 25.9427 | -0.6212 | 2 | 1 | |
26,756 | 3.10901 | 1.52876 | 1.04742 | 1.9492 | 73.01 | -0.1859 | 0.0382 | 0.2241 | 1,095.5036 | 0.126263 | -434.062252 | -434.054055 | -434.053111 | -434.095342 | 30.061 | NC1=C(O)N=C2CCN12 | Nc1c(O)nc2n1CC2 | false | CC1CC2CCC2C1C | c1cn2c(n1)CC2 | 125.131 | 32.0082 | -0.273 | 4 | 2 |
106,018 | 2.85265 | 1.59449 | 1.20689 | 2.0718 | 75.66 | -0.2334 | -0.0067 | 0.2268 | 1,066.148 | 0.147559 | -401.904321 | -401.896362 | -401.895417 | -401.936957 | 30.396 | CCC12C3C(CN13)C2=O | CCC12C(=O)C3CN1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
25,905 | 2.81323 | 1.54019 | 0.9961 | 5.5558 | 70.56 | -0.1952 | -0.01 | 0.1851 | 1,103.7382 | 0.11457 | -454.022035 | -454.014108 | -454.013164 | -454.054419 | 30.591 | NC(=O)C1=CNC=C1O | NC(=O)c1c[nH]cc1O | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 126.115 | 30.9754 | -0.1808 | 2 | 3 |
86,626 | 2.41789 | 1.43505 | 1.34923 | 2.1068 | 73.7 | -0.2437 | 0.062 | 0.3056 | 1,078.359 | 0.172498 | -440.237425 | -440.228991 | -440.228047 | -440.270166 | 33.158 | OC1CC(C2CN2)C1O | OC1CC(C2CN2)C1O | true | CC1CC(C2CC2)C1C | C1CC(C2CN2)C1 | 129.159 | 31.9113 | -1.3001 | 3 | 3 |
49,688 | 2.36449 | 1.33817 | 0.99979 | 3.2105 | 82.48 | -0.2363 | -0.0308 | 0.2055 | 1,203.8465 | 0.134355 | -384.635893 | -384.627436 | -384.626492 | -384.669132 | 31.934 | O=CC1C2CCC12C#C | C#CC12CCC1C2C=O | false | CCC1C2CCC12CC | C1CC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
30,463 | 4.9016 | 1.07593 | 0.88842 | 5.3411 | 80.67 | -0.2038 | -0.0592 | 0.1446 | 1,272.3723 | 0.124286 | -434.076346 | -434.067772 | -434.066827 | -434.109944 | 31.211 | CN=C1OC=C(N)C=N1 | CN=c1ncc(N)co1 | false | CCC1CCC(C)CC1 | N=c1nccco1 | 125.131 | 32.4024 | -0.2127 | 4 | 1 |
87,704 | 2.78772 | 1.24694 | 1.06602 | 0.8174 | 83.09 | -0.2215 | 0.069 | 0.2905 | 1,242.7528 | 0.192351 | -404.304793 | -404.294974 | -404.29403 | -404.339252 | 37.095 | CC1C(O)CC11CN1C | CC1C(O)CC12CN2C | false | CC1CC2(CC2C)C1C | C1CC2(C1)CN2 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
113,879 | 5.04717 | 0.60028 | 0.58279 | 1.1647 | 89.04 | -0.2366 | 0.0668 | 0.3034 | 1,999.2402 | 0.179643 | -387.04131 | -387.030447 | -387.029503 | -387.079797 | 37.334 | COC1CC1CC#CC | CC#CCC1CC1OC | false | CCCCC1CC1CC | C1CC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
21 | 7.75166 | 7.74847 | 4.48668 | 0.0897 | 45.46 | -0.3167 | 0.0843 | 0.401 | 355.0621 | 0.131146 | -158.342346 | -158.336603 | -158.335658 | -158.370016 | 20.273 | CC(C)C | CC(C)C | true | CC(C)C | 58.124 | 20.512 | 1.6623 | 0 | 0 | |
89,629 | 3.83047 | 1.02489 | 0.94597 | 0.2481 | 90.37 | -0.2281 | 0.0892 | 0.3172 | 1,374.1406 | 0.206127 | -351.117987 | -351.109069 | -351.108125 | -351.151645 | 35.141 | CC1CC2(CC12)C1CC1 | CC1CC2(C3CC3)CC12 | false | CC1CC2(C3CC3)CC12 | C1CC1C12CCC1C2 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
38,238 | 3.26844 | 1.77909 | 1.44548 | 2.1809 | 76.05 | -0.2376 | 0.0234 | 0.261 | 928.72 | 0.151294 | -401.898204 | -401.891749 | -401.890804 | -401.928793 | 26.906 | C1C2CC11COC=NC21 | C1=NC2C3CC2(CO1)C3 | false | C1CCC23CC(C2)C3C1 | C1=NC2C3CC2(CO1)C3 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
112,585 | 3.12649 | 0.92146 | 0.84061 | 2.9997 | 83.68 | -0.2646 | 0.0291 | 0.2936 | 1,476.9713 | 0.182467 | -383.278549 | -383.268703 | -383.267758 | -383.313511 | 36.489 | CCC1CC(N)(C1)C#N | CCC1CC(N)(C#N)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 124.187 | 35.5464 | 1.02748 | 2 | 1 |
101,438 | 2.68568 | 0.98084 | 0.818 | 1.8272 | 88.49 | -0.2392 | 0.0744 | 0.3135 | 1,544.8513 | 0.22755 | -389.484335 | -389.473603 | -389.472659 | -389.520448 | 39.443 | CCC(C)C1COC1C | CCC(C)C1COC1C | true | CCC(C)C1CCC1C | C1COC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
979 | 3.70737 | 3.52573 | 1.82466 | 1.8025 | 51.68 | -0.1938 | 0.0369 | 0.2308 | 640.9807 | 0.09253 | -356.725069 | -356.718674 | -356.71773 | -356.755109 | 23.537 | NC1=C(O)N=CN1 | Nc1[nH]cnc1O | false | CC1CCCC1C | c1c[nH]cn1 | 99.093 | 24.6649 | -0.3025 | 3 | 3 |
86,212 | 2.464 | 1.31331 | 1.00641 | 2.1134 | 80.16 | -0.2543 | 0.0053 | 0.2596 | 1,249.3658 | 0.182556 | -424.238128 | -424.228807 | -424.227863 | -424.271779 | 35.969 | CC1CC(O)C=CC1O | CC1CC(O)C=CC1O | true | CC1CCC(C)C(C)C1 | C1=CCCCC1 | 128.171 | 34.9346 | 0.3042 | 2 | 2 |
19,909 | 4.56686 | 1.50425 | 1.37005 | 0.8499 | 75.62 | -0.2089 | 0.0689 | 0.2778 | 987.8404 | 0.165336 | -327.825551 | -327.818058 | -327.817114 | -327.8573 | 29.488 | CCN1C2C3CC3C12 | CCN1C2C3CC3C21 | false | CCC1C2C3CC3C12 | C1C2C1C1NC21 | 109.172 | 31.553 | 0.7088 | 1 | 0 |
13,480 | 3.49178 | 1.93599 | 1.26549 | 1.6357 | 59.98 | -0.2629 | -0.0131 | 0.2498 | 897.059 | 0.107847 | -415.930716 | -415.922996 | -415.922051 | -415.963409 | 27.173 | NC(=O)N1CCC1=O | NC(=O)N1CCC1=O | true | CC(C)C1CCC1C | O=C1CCN1 | 114.104 | 25.9134 | -0.7026 | 2 | 1 |
60,740 | 3.99946 | 0.96225 | 0.82982 | 4.0981 | 76.23 | -0.2548 | -0.0302 | 0.2246 | 1,381.0738 | 0.147157 | -439.128739 | -439.119578 | -439.118634 | -439.163591 | 32.712 | CN(C=O)C(=O)C1CC1 | CN(C=O)C(=O)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 127.143 | 31.558 | 0.0112 | 2 | 0 |
90,841 | 3.05595 | 1.86192 | 1.43203 | 1.3508 | 79.19 | -0.2585 | 0.0769 | 0.3354 | 944.7448 | 0.16131 | -385.804118 | -385.797341 | -385.796397 | -385.834932 | 28.59 | OC1CC2C3C4CC13C24 | OC1CC2C3C4CC13C24 | true | CC1CC2C3C4CC13C24 | C1CC23CC4C2C1C43 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
113,944 | 3.72254 | 0.74357 | 0.73235 | 1.6414 | 86.64 | -0.2544 | 0.0956 | 0.3501 | 1,717.4207 | 0.204649 | -388.263567 | -388.253584 | -388.25264 | -388.299656 | 36.631 | CCC1OC1CC1CC1 | CCC1OC1CC1CC1 | true | CCC1CC1CC1CC1 | C1CC1CC1CO1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
17,458 | 4.04448 | 1.8793 | 1.60804 | 0.3029 | 77.29 | -0.2365 | 0.0843 | 0.3208 | 888.1366 | 0.179008 | -311.856191 | -311.849129 | -311.848185 | -311.886817 | 29.265 | CC12CC1C1CC1C2 | CC12CC3CC3C1C2 | false | CC12CC3CC3C1C2 | C1C2CC2C2CC12 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
110,104 | 1.83319 | 1.30734 | 0.97337 | 1.6807 | 83.37 | -0.2433 | 0.057 | 0.3004 | 1,375.4934 | 0.202537 | -425.399345 | -425.388168 | -425.387224 | -425.435298 | 40.305 | COC1C(CO)C1(C)C | COC1C(CO)C1(C)C | true | CCC1C(CC)C1(C)C | C1CC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
95,745 | 2.89958 | 1.16692 | 0.87105 | 3.9815 | 77.65 | -0.2405 | -0.0453 | 0.1952 | 1,276.758 | 0.137708 | -418.019378 | -418.010965 | -418.01002 | -418.052529 | 31.4 | OC1CNCC(=C1)C#N | N#CC1=CC(O)CNC1 | false | CCC1CCCC(C)C1 | C1=CCNCC1 | 124.143 | 32.5725 | -0.59952 | 3 | 2 |
34,763 | 3.90188 | 1.09257 | 1.00512 | 3.8337 | 76.1 | -0.2552 | 0.0082 | 0.2634 | 1,168.1639 | 0.112368 | -379.5963 | -379.588455 | -379.587511 | -379.628851 | 29.51 | C#CC1C2C(CN12)C#N | C#CC1C2C(C#N)CN12 | false | CCC1CC2C(CC)C12 | C1CN2CC12 | 118.139 | 32.218 | -0.17422 | 2 | 0 |
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