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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
94,400 | 2.53057 | 1.44163 | 1.20143 | 2.4634 | 79.63 | -0.2358 | -0.0224 | 0.2134 | 1,135.6062 | 0.170531 | -403.137021 | -403.128171 | -403.127227 | -403.170674 | 33.36 | CC1CCC11NCC1=O | CC1CCC12NCC2=O | false | CC1CCC12CCC2C | O=C1CNC12CCC2 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
3,040 | 13.13254 | 1.0031 | 1.0008 | 4.5074 | 68.89 | -0.2592 | -0.0553 | 0.2039 | 1,125.1661 | 0.10068 | -307.283919 | -307.276675 | -307.27573 | -307.316063 | 24.452 | O=CC#CC1CC1 | O=CC#CC1CC1 | true | CCCCC1CC1 | C1CC1 | 94.113 | 26.564 | 0.5987 | 1 | 0 |
117,383 | 3.19482 | 0.82775 | 0.73693 | 3.2313 | 72.54 | -0.2413 | -0.0231 | 0.2182 | 1,580.9299 | 0.155907 | -460.136168 | -460.126132 | -460.125188 | -460.173218 | 34.339 | COCC(=O)CC1CO1 | COCC(=O)CC1CO1 | true | CCCC(C)CC1CC1 | C1CO1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
96,707 | 2.57907 | 1.02494 | 0.82346 | 3.4365 | 81.33 | -0.2727 | -0.0454 | 0.2273 | 1,464.7621 | 0.156365 | -419.228535 | -419.218038 | -419.217093 | -419.264376 | 36.671 | CN=C(OC(C)C)C#N | CN=C(C#N)OC(C)C | false | CCC(CC)CC(C)C | 126.159 | 35.193 | 0.96328 | 3 | 0 | |
29,782 | 2.50729 | 1.50651 | 0.95626 | 1.8314 | 76.81 | -0.1737 | 0.0483 | 0.2219 | 1,209.4666 | 0.148225 | -435.281091 | -435.271179 | -435.270235 | -435.315978 | 35.69 | CN1C=C(N)C(O)=C1N | Cn1cc(N)c(O)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 127.147 | 35.9026 | -0.1049 | 4 | 3 |
44,244 | 3.21777 | 1.50546 | 1.19786 | 3.2426 | 66.38 | -0.251 | -0.0019 | 0.2491 | 1,005.1029 | 0.115286 | -453.980374 | -453.973257 | -453.972312 | -454.012339 | 26.898 | N=C1OC2C1CNC2=O | N=C1OC2C(=O)NCC12 | false | CC1CC2C(C)CCC12 | N=C1OC2C(=O)NCC12 | 126.115 | 29.0994 | -0.89153 | 3 | 2 |
116,638 | 3.88533 | 0.96225 | 0.83798 | 2.3343 | 79.72 | -0.2406 | 0.0178 | 0.2585 | 1,433.9584 | 0.171445 | -440.288168 | -440.279101 | -440.278157 | -440.323564 | 32.853 | CCN=C1COCCO1 | CCN=C1COCCO1 | true | CCCC1CCCCC1 | N=C1COCCO1 | 129.159 | 34.747 | 0.4516 | 3 | 0 |
64,952 | 3.29109 | 1.12973 | 0.96526 | 2.7777 | 81.48 | -0.2529 | -0.0249 | 0.228 | 1,286.0299 | 0.17081 | -403.134163 | -403.125139 | -403.124194 | -403.168421 | 33.922 | CC1(CC1)C(=O)C1CN1 | CC1(C(=O)C2CN2)CC1 | false | CC(C1CC1)C1(C)CC1 | O=C(C1CC1)C1CN1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
59,763 | 2.47444 | 1.22071 | 0.95204 | 1.2989 | 88.02 | -0.2622 | 0.071 | 0.3332 | 1,369.7901 | 0.229415 | -389.513516 | -389.503359 | -389.502414 | -389.548285 | 38.916 | CC(O)C1CCCC1C | CC(O)C1CCCC1C | true | CC(C)C1CCCC1C | C1CCCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
103,271 | 3.12507 | 1.2318 | 1.0991 | 2.5113 | 66.65 | -0.2489 | 0.0129 | 0.2618 | 1,120.0917 | 0.12317 | -474.975376 | -474.967153 | -474.966208 | -475.008203 | 31.427 | OCC1(O)C2OC(=N)C12 | N=C1OC2C1C2(O)CO | false | CCC1(C)C2CC(C)C21 | N=C1OC2CC12 | 129.115 | 28.1253 | -1.28433 | 4 | 3 |
38,801 | 3.12995 | 2.21178 | 1.8133 | 0.749 | 73.52 | -0.2084 | 0.0698 | 0.2782 | 818.6818 | 0.151472 | -401.87051 | -401.86476 | -401.863816 | -401.900218 | 25.326 | C1C2OC3CN4C2C1C34 | C1C2OC3CN4C2C1C34 | true | C1C2CC3C2C2CC1C32 | C1C2OC3CN4C2C1C34 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
126,514 | 3.1129 | 0.97709 | 0.79061 | 3.17 | 82.17 | -0.2017 | 0.0378 | 0.2395 | 1,485.1336 | 0.172438 | -399.355504 | -399.345891 | -399.344947 | -399.390737 | 34.884 | CCCC1=C(N)NN=C1 | CCCc1cn[nH]c1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.175 | 36.9951 | 0.9444 | 2 | 2 |
131,132 | 3.92965 | 1.07471 | 0.96248 | 2.0763 | 63.58 | -0.264 | -0.0463 | 0.2177 | 1,176.9034 | 0.101964 | -470.008953 | -470.001198 | -470.000254 | -470.042388 | 27.552 | OC(C=O)C1=NNN=C1 | O=CC(O)c1cn[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 127.103 | 27.4065 | -0.963 | 4 | 2 |
123,463 | 5.13209 | 0.91208 | 0.86819 | 2.6022 | 69.91 | -0.2557 | 0.0067 | 0.2624 | 1,327.9275 | 0.12631 | -434.066216 | -434.058456 | -434.057512 | -434.100896 | 27.702 | C(C1CO1)C1=NNC=N1 | c1nc(CC2CO2)n[nH]1 | false | C1CCC(CC2CC2)C1 | c1nc(CC2CO2)n[nH]1 | 125.131 | 29.8267 | -0.254 | 3 | 1 |
20,963 | 7.70138 | 1.15599 | 1.01793 | 3.6027 | 60.1 | -0.2674 | -0.037 | 0.2304 | 1,103.7538 | 0.106832 | -415.81435 | -415.807084 | -415.80614 | -415.8466 | 25.526 | CCOC1=NON=C1 | CCOc1cnon1 | false | CCCC1CCCC1 | c1cnon1 | 114.104 | 25.467 | 0.4683 | 4 | 0 |
51,914 | 5.22695 | 0.55928 | 0.5316 | 3.9561 | 76.42 | -0.2447 | -0.0229 | 0.2218 | 1,983.0157 | 0.119713 | -437.839741 | -437.829748 | -437.828804 | -437.877016 | 33.503 | O=CCN=COCC#C | C#CCOC=NCC=O | false | CCCCCCCCC | 125.127 | 34.208 | -0.1366 | 3 | 0 | |
90,286 | 4.40624 | 1.13061 | 0.9411 | 3.9929 | 81.76 | -0.2319 | -0.0441 | 0.1878 | 1,232.4585 | 0.147915 | -401.937172 | -401.929319 | -401.928375 | -401.969509 | 30.293 | CN1CC2=CC(=O)CC12 | CN1CC2=CC(=O)CC21 | false | CC1CC2CC(C)C2C1 | O=C1C=C2CNC2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
35,602 | 2.6272 | 1.66439 | 1.27493 | 3.4739 | 74.09 | -0.2527 | 0.0078 | 0.2605 | 1,002.3084 | 0.124936 | -400.685117 | -400.677653 | -400.676709 | -400.717108 | 28.879 | C#CC1CN=C2OCC12 | C#CC1CN=C2OCC21 | false | CCC1CCC2CCC12 | C1CC2COC2=N1 | 121.139 | 34.067 | 0.2943 | 2 | 0 |
2,115 | 3.83508 | 3.46633 | 1.84132 | 4.9769 | 53.59 | -0.2347 | -0.0951 | 0.1396 | 628.4655 | 0.078667 | -343.291812 | -343.286071 | -343.285127 | -343.321538 | 20.753 | O=C1CC=CC1=O | O=C1C=CCC1=O | false | CC1CCCC1C | O=C1C=CCC1=O | 96.085 | 23.771 | 0.0845 | 2 | 0 |
129,065 | 3.65358 | 1.23823 | 0.9248 | 2.7868 | 79.22 | -0.2341 | -0.0739 | 0.1603 | 1,152.0995 | 0.091926 | -411.802449 | -411.795177 | -411.794233 | -411.834432 | 26.978 | N=C1C=NNC(=C1)C#N | N#Cc1cc(=N)cn[nH]1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]nc1 | 120.115 | 29.1574 | -0.23915 | 3 | 2 |
35,973 | 3.18642 | 1.19807 | 0.93117 | 4.4724 | 72.58 | -0.2784 | 0.0168 | 0.2952 | 1,229.2719 | 0.14924 | -439.090472 | -439.082205 | -439.081261 | -439.124019 | 30.462 | N#CC1CCCOCO1 | N#CC1CCCOCO1 | true | CCC1CCCCCC1 | C1CCOCOC1 | 127.143 | 30.539 | 0.66308 | 3 | 0 |
61,357 | 3.68917 | 0.82014 | 0.7496 | 0.7176 | 64.62 | -0.3156 | -0.1075 | 0.2081 | 1,429.1903 | 0.086603 | -452.761109 | -452.751835 | -452.75089 | -452.796604 | 31.121 | OC(CC(=O)C#N)C#N | N#CC(=O)CC(O)C#N | false | CCC(C)CC(C)CC | 124.099 | 26.8568 | -0.64634 | 4 | 1 | |
126,959 | 3.2294 | 1.0346 | 0.7967 | 1.5249 | 79.44 | -0.2004 | 0.0155 | 0.2159 | 1,448.1445 | 0.160273 | -415.40061 | -415.391086 | -415.390141 | -415.435557 | 33.898 | CCNC1=NNN=C1C | CCNc1n[nH]nc1C | false | CCCC1CCCC1C | c1cn[nH]n1 | 126.163 | 35.2834 | 0.54492 | 3 | 2 |
125,185 | 3.51516 | 1.66187 | 1.13641 | 2.4397 | 69.8 | -0.2281 | -0.0163 | 0.2119 | 996.6998 | 0.103984 | -432.891127 | -432.884096 | -432.883152 | -432.923553 | 25.916 | CC1=C2N=COC2=NN1 | Cc1[nH]nc2ocnc12 | false | CC1CCC2CCCC12 | c1nc2c[nH]nc2o1 | 123.115 | 30.8917 | 0.85932 | 3 | 1 |
40,027 | 3.37439 | 1.56608 | 1.45634 | 1.7848 | 81.29 | -0.2195 | 0.0878 | 0.3073 | 989.0292 | 0.17383 | -365.960619 | -365.953742 | -365.952797 | -365.991574 | 29.143 | C1CC11CC2CN3C2C13 | C1C2CC3(CC3)C3C2N13 | false | C1C2CC3(CC3)C3C1C23 | C1C2CC3(CC3)C3C2N13 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
982 | 3.85467 | 3.4526 | 1.83893 | 1.4602 | 51.67 | -0.1938 | 0.0447 | 0.2385 | 636.6865 | 0.092694 | -356.722498 | -356.716277 | -356.715333 | -356.752206 | 23.334 | NC1=C(O)NC=N1 | Nc1nc[nH]c1O | false | CC1CCCC1C | c1c[nH]cn1 | 99.093 | 24.6649 | -0.3025 | 3 | 3 |
37,346 | 2.58558 | 1.96252 | 1.87374 | 1.4007 | 77.28 | -0.2327 | 0.0198 | 0.2525 | 880.952 | 0.163126 | -385.881391 | -385.875024 | -385.87408 | -385.911628 | 27.758 | C1C2C1C1OC2CC=C1 | C1=CC2OC(C1)C1CC21 | false | C1CC2CC(C1)C1CC21 | C1=CC2OC(C1)C1CC21 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
110,428 | 2.62222 | 1.53488 | 1.18167 | 3.4002 | 78.35 | -0.2338 | 0.009 | 0.2428 | 1,106.4192 | 0.159326 | -385.865182 | -385.857191 | -385.856247 | -385.898035 | 30.959 | CCC1C2C3C2C(=O)C13 | CCC1C2C(=O)C3C1C23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C1C23 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
124,353 | 2.84292 | 1.64096 | 1.04712 | 3.1982 | 67.4 | -0.2402 | -0.0517 | 0.1885 | 1,060.0597 | 0.100275 | -466.176615 | -466.168358 | -466.167414 | -466.20996 | 29.317 | CC(=O)N1N=NNC1=N | CC(=O)n1nn[nH]c1=N | false | CC(C)C1CCCC1C | N=c1[nH]nn[nH]1 | 127.107 | 26.5279 | -1.25423 | 5 | 2 |
114,392 | 3.77774 | 0.95125 | 0.91967 | 0.8857 | 87.23 | -0.2369 | 0.0914 | 0.3283 | 1,432.7356 | 0.204138 | -388.255813 | -388.246062 | -388.245118 | -388.289866 | 37.232 | COC1CC2C1C2(C)C | COC1CC2C1C2(C)C | true | CCC1CC2C1C2(C)C | C1CC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
83,860 | 2.26289 | 1.73773 | 1.31406 | 4.614 | 72.21 | -0.229 | -0.0128 | 0.2162 | 1,020.516 | 0.149715 | -439.084634 | -439.077024 | -439.07608 | -439.116722 | 30.265 | OC1C2NCCC(=O)C12 | O=C1CCNC2C(O)C12 | false | CC1CCCC2C(C)C12 | O=C1CCNC2CC12 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
66,592 | 3.00085 | 1.921 | 1.61612 | 1.5637 | 69.6 | -0.2274 | 0.0779 | 0.3053 | 871.428 | 0.137836 | -421.770153 | -421.763657 | -421.762712 | -421.800644 | 27.238 | OC12C3C1C1C3COC21 | OC12C3OCC4C3C1C42 | false | CC12C3CCC4C3C1C42 | C1OC2C3C1C1C2C31 | 124.139 | 28.6498 | -0.3781 | 2 | 1 |
41,691 | 3.01288 | 1.8256 | 1.5163 | 0.1172 | 77.12 | -0.208 | 0.0736 | 0.2816 | 944.2293 | 0.174462 | -403.095521 | -403.088823 | -403.087879 | -403.126266 | 28.539 | C1CC2C1OC1CN2C1 | C1CC2C1OC1CN2C1 | true | C1CC2C1CC1CC2C1 | C1CC2C1OC1CN2C1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
80,778 | 1.97765 | 1.79939 | 1.16744 | 5.1736 | 75.45 | -0.264 | -0.0146 | 0.2494 | 1,076.5248 | 0.124272 | -400.730625 | -400.722583 | -400.721639 | -400.76325 | 30.095 | CC1C2CC1(C#N)C2=O | CC1C2CC1(C#N)C2=O | true | CCC12CC(C1C)C2C | O=C1C2CC1C2 | 121.139 | 30.324 | 0.73508 | 2 | 0 |
128,929 | 4.35243 | 1.0237 | 0.93064 | 4.6943 | 61.88 | -0.2759 | -0.0358 | 0.2402 | 1,189.7648 | 0.077478 | -468.784158 | -468.776649 | -468.775705 | -468.817934 | 25.8 | N#CCN=C1OC=NO1 | N#CCN=c1ocno1 | false | CCCCC1CCCC1 | N=c1ocno1 | 125.087 | 24.812 | -0.30812 | 5 | 0 |
123,736 | 4.8556 | 0.9661 | 0.92306 | 1.9509 | 82.06 | -0.236 | 0.0267 | 0.2626 | 1,321.5311 | 0.162625 | -382.084728 | -382.076987 | -382.076042 | -382.117762 | 29.742 | C1CC(C1)C1=NNC=C1 | c1cc(C2CCC2)n[nH]1 | false | C1CCC(C2CCC2)C1 | c1cc(C2CCC2)n[nH]1 | 122.171 | 35.1797 | 1.6772 | 1 | 1 |
42,308 | 2.69281 | 1.36867 | 1.14877 | 4.9329 | 71.86 | -0.2409 | -0.0803 | 0.1607 | 1,085.2548 | 0.112854 | -416.819718 | -416.811425 | -416.810481 | -416.853883 | 29.276 | O=C(C#N)C1NCC=C1 | N#CC(=O)C1C=CCN1 | false | CCC(C)C1CCCC1 | C1=CCNC1 | 122.127 | 31.5507 | -0.39292 | 3 | 1 |
131,126 | 3.88436 | 0.99957 | 0.97786 | 4.0041 | 67.94 | -0.2457 | -0.0398 | 0.2059 | 1,216.3464 | 0.113363 | -453.964822 | -453.956798 | -453.955854 | -453.998837 | 28.829 | OC(C=O)C1=CNN=C1 | O=CC(O)c1cn[nH]c1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 126.115 | 29.6115 | -0.358 | 3 | 2 |
131,969 | 2.93502 | 1.70178 | 1.08451 | 3.3908 | 64.65 | -0.2958 | -0.103 | 0.1928 | 1,008.1402 | 0.090305 | -485.995177 | -485.987772 | -485.986827 | -486.027915 | 25.875 | CN1N=CN=C1N(=O)=O | Cn1ncnc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1nc[nH]n1 | 128.091 | 27.6574 | -0.2767 | 5 | 0 |
11,036 | 3.94875 | 1.6844 | 1.39463 | 2.9169 | 70.8 | -0.2401 | 0.0677 | 0.3077 | 945.5016 | 0.166755 | -365.054935 | -365.047167 | -365.046223 | -365.086507 | 30.408 | CC12CCC(O)C1N2 | CC12CCC(O)C1N2 | true | CC1CCC2(C)CC12 | C1CC2NC2C1 | 113.16 | 30.5695 | -0.1284 | 2 | 2 |
107,155 | 4.05704 | 0.99316 | 0.92961 | 1.4729 | 83.72 | -0.2412 | 0.0769 | 0.3181 | 1,340.8936 | 0.182413 | -387.041129 | -387.032391 | -387.031447 | -387.07449 | 34.204 | OCC12CC1C1(CC1)C2 | OCC12CC1C1(CC1)C2 | true | CCC12CC1C1(CC1)C2 | C1C2CC3(CC3)C12 | 124.183 | 33.9098 | 1.1689 | 1 | 1 |
42,833 | 2.60602 | 1.86826 | 1.66765 | 3.6315 | 67.37 | -0.2459 | -0.0115 | 0.2344 | 880.0973 | 0.126385 | -437.854575 | -437.847983 | -437.847038 | -437.885388 | 26.675 | O=C1C2CC3NC3C1O2 | O=C1C2CC3NC3C1O2 | true | CC1C2CC3CC3C1C2 | O=C1C2CC3NC3C1O2 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
95,381 | 2.52166 | 1.7385 | 1.33388 | 2.2953 | 76.85 | -0.2358 | 0.0655 | 0.3013 | 1,039.7503 | 0.185897 | -424.243649 | -424.23586 | -424.234915 | -424.275773 | 31.347 | OC1CCC2CCOC12 | OC1CCC2CCOC12 | true | CC1CCC2CCCC12 | C1CC2CCOC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
33,268 | 15.3627 | 0.44932 | 0.44897 | 1.6834 | 110.84 | -0.2384 | -0.0614 | 0.177 | 2,285.8734 | 0.08696 | -382.187235 | -382.178517 | -382.177573 | -382.221523 | 30.624 | C#CC#CC#CC1CO1 | C#CC#CC#CC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 116.119 | 34.125 | 0.0252 | 1 | 0 |
132,033 | 2.3266 | 1.83516 | 1.02593 | 6.06 | 67 | -0.2028 | -0.0149 | 0.188 | 1,033.2925 | 0.089048 | -502.012889 | -502.005418 | -502.004474 | -502.04486 | 28.005 | FC1=C(F)C(=N)C=CN1 | N=c1cc[nH]c(F)c1F | false | CC1CCCC(C)C1C | N=c1cc[nH]cc1 | 130.097 | 26.5634 | 0.77237 | 1 | 2 |
39,074 | 2.32857 | 2.13636 | 1.53294 | 1.2888 | 80.05 | -0.2325 | 0.0157 | 0.2482 | 943.7211 | 0.162197 | -385.903586 | -385.896604 | -385.89566 | -385.934632 | 28.841 | C1C=CCC2OC1C=C2 | C1=CCC2C=CC(C1)O2 | false | C1CCC2CCC(C1)C2 | C1=CCC2C=CC(C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
109,829 | 2.08085 | 1.44992 | 1.01476 | 5.1747 | 76.27 | -0.2444 | 0.009 | 0.2534 | 1,231.2033 | 0.171052 | -440.295452 | -440.28597 | -440.285026 | -440.329657 | 35.052 | CC1C(CO)C1NC=O | CC1C(CO)C1NC=O | true | CCCC1C(C)C1CC | C1CC1 | 129.159 | 32.7275 | -0.6408 | 2 | 2 |
101,346 | 2.50818 | 1.04795 | 0.84211 | 1.946 | 87.2 | -0.2148 | 0.0773 | 0.2921 | 1,513.4181 | 0.214972 | -405.509508 | -405.498523 | -405.497579 | -405.546138 | 39.516 | CCN1CC1C(C)OC | CCN1CC1C(C)OC | true | CCC(C)C1CC1CC | C1CN1 | 129.203 | 37.506 | 0.7254 | 2 | 0 |
123,227 | 2.59914 | 0.73121 | 0.59701 | 4.4911 | 77.54 | -0.2691 | 0.0157 | 0.2848 | 1,888.0262 | 0.179816 | -461.380548 | -461.369784 | -461.36884 | -461.418409 | 36.424 | CCCOCCOC=O | CCCOCCOC=O | true | CCCCCCCCC | 132.159 | 33.126 | 0.586 | 3 | 0 | |
96,784 | 1.98602 | 1.82447 | 0.96224 | 5.4011 | 82.04 | -0.2293 | -0.0392 | 0.1902 | 1,193.0007 | 0.135783 | -418.041287 | -418.032621 | -418.031677 | -418.075234 | 30.817 | CN=C1C=CCN1C=O | CN=C1C=CCN1C=O | true | CCC1CCCC1CC | N=C1C=CCN1 | 124.143 | 35.269 | 0.0429 | 2 | 0 |
126,157 | 3.5905 | 1.0018 | 0.91032 | 2.3364 | 84.95 | -0.2349 | 0.0285 | 0.2634 | 1,387.8754 | 0.183708 | -383.302628 | -383.29339 | -383.292446 | -383.337938 | 34.03 | CCC(C)N1C=CC=N1 | CCC(C)n1cccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 124.187 | 37.229 | 1.8541 | 2 | 0 |
68,423 | 2.62118 | 1.63668 | 1.26056 | 1.8808 | 80.82 | -0.2443 | 0.034 | 0.2783 | 1,055.0869 | 0.158827 | -385.838158 | -385.830055 | -385.829111 | -385.870329 | 32.514 | CC12CC(C1)OC2C#C | C#CC1OC2CC1(C)C2 | false | CCC1CC2CC1(C)C2 | C1OC2CC1C2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
125,802 | 3.48016 | 1.65181 | 1.128 | 0.7446 | 66.21 | -0.2667 | -0.0573 | 0.2094 | 989.4132 | 0.090417 | -452.699007 | -452.692338 | -452.691394 | -452.73023 | 25.01 | CC1=NOC2=C1ON=C2 | Cc1noc2cnoc12 | false | CC1CCC2CCCC12 | c1noc2cnoc12 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
2,277 | 7.78887 | 1.55137 | 1.368 | 4.3603 | 62.09 | -0.2384 | 0.0225 | 0.261 | 862.3786 | 0.126011 | -304.681903 | -304.675041 | -304.674096 | -304.71314 | 24.292 | N#CCN1CCC1 | N#CCN1CCC1 | true | CCCC1CCC1 | C1CNC1 | 96.133 | 26.67 | 0.21568 | 2 | 0 |
24,207 | 4.30985 | 1.60267 | 1.40147 | 2.1157 | 66.05 | -0.2237 | -0.007 | 0.2166 | 888.3885 | 0.10378 | -436.630148 | -436.624232 | -436.623287 | -436.66086 | 23.452 | C1C2OC1C1=C2OC=N1 | c1nc2c(o1)C1CC2O1 | false | C1CC2C3CC(C3)C2C1 | c1nc2c(o1)C1CC2O1 | 123.111 | 27.687 | 1.1907 | 3 | 0 |
100,905 | 2.00184 | 1.32572 | 0.85905 | 0.957 | 82.15 | -0.2436 | 0.0334 | 0.277 | 1,398.0993 | 0.177819 | -424.168598 | -424.157352 | -424.156408 | -424.205234 | 39.537 | COC(C)C(OC)C#C | C#CC(OC)C(C)OC | false | CCC(C)C(CC)CC | 128.171 | 36.101 | 0.6695 | 2 | 0 | |
90,866 | 3.17116 | 1.41708 | 1.20585 | 0.2664 | 87.71 | -0.246 | 0.0816 | 0.3276 | 1,144.0157 | 0.209071 | -351.147213 | -351.139477 | -351.138532 | -351.178954 | 32.446 | CC1CC2C3CC(C1)C23 | CC1CC2CC3C(C1)C23 | false | CC1CC2CC3C(C1)C23 | C1CC2CC3C(C1)C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
128,607 | 2.27295 | 1.59427 | 0.94267 | 3.8677 | 73.27 | -0.2392 | -0.0352 | 0.204 | 1,169.7627 | 0.099526 | -436.625439 | -436.617294 | -436.61635 | -436.658477 | 29.585 | COC1=CON=C1C#C | C#Cc1nocc1OC | false | CCC1CCCC1CC | c1cnoc1 | 123.111 | 30.99 | 0.6645 | 3 | 0 |
121,948 | 4.19967 | 0.6292 | 0.57496 | 0.5645 | 83.67 | -0.2473 | 0.075 | 0.3223 | 1,993.1478 | 0.203414 | -425.398647 | -425.38772 | -425.386776 | -425.435775 | 38.656 | COCCC(O)C1CC1 | COCCC(O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
61,384 | 4.33389 | 0.77696 | 0.71488 | 0.92 | 68.4 | -0.2686 | -0.0873 | 0.1814 | 1,526.6703 | 0.120329 | -475.040083 | -475.03038 | -475.029436 | -475.075845 | 32.903 | CC(OC(=N)C=O)C=O | CC(C=O)OC(=N)C=O | false | CCC(C)CC(C)CC | 129.115 | 30.4017 | -0.23343 | 4 | 1 | |
46,615 | 3.09668 | 1.50033 | 1.03918 | 5.1503 | 74.94 | -0.2599 | -0.0322 | 0.2277 | 1,114.4726 | 0.138611 | -421.891008 | -421.883706 | -421.882762 | -421.923045 | 27.766 | O=C1OCC2=C1CCC2 | O=C1OCC2=C1CCC2 | true | CC1CCC2CCCC12 | O=C1OCC2=C1CCC2 | 124.139 | 31.836 | 1.0237 | 2 | 0 |
64,359 | 1.82985 | 1.80463 | 1.44491 | 2.2535 | 79.92 | -0.252 | 0.0587 | 0.3106 | 1,100.0354 | 0.204521 | -425.45222 | -425.442245 | -425.441301 | -425.486121 | 39.225 | CC1(O)CCCC1(C)O | CC1(O)CCCC1(C)O | true | CC1(C)CCCC1(C)C | C1CCCC1 | 130.187 | 35.0986 | 0.6723 | 2 | 2 |
59,920 | 3.32568 | 0.85823 | 0.76658 | 1.6943 | 72.08 | -0.2731 | -0.024 | 0.249 | 1,526.0244 | 0.144873 | -476.256187 | -476.246014 | -476.24507 | -476.292881 | 35.162 | CC(O)CC(=O)OC=N | CC(O)CC(=O)OC=N | true | CCCC(C)CC(C)C | 131.131 | 31.1735 | -0.09243 | 4 | 2 | |
53,709 | 8.9971 | 0.38801 | 0.3798 | 2.8286 | 90.36 | -0.2441 | -0.0209 | 0.2232 | 2,786.2689 | 0.178979 | -387.084918 | -387.073484 | -387.07254 | -387.124528 | 37.812 | CC#CCCCCC=O | CC#CCCCCC=O | true | CCCCCCCCC | 124.183 | 37.982 | 1.769 | 1 | 0 | |
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 |
74,999 | 3.62477 | 1.33564 | 1.07193 | 1.2717 | 76.57 | -0.2163 | 0.0261 | 0.2424 | 1,148.3981 | 0.161629 | -419.200247 | -419.192245 | -419.191301 | -419.232976 | 30.516 | CC1=NC2CNC2CO1 | CC1=NC2CNC2CO1 | true | CC1CCC2CCC2C1 | C1=NC2CNC2CO1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
112,821 | 2.47914 | 1.13323 | 0.86487 | 2.1577 | 75.21 | -0.2407 | 0.0684 | 0.3091 | 1,382.0054 | 0.181017 | -461.328534 | -461.318437 | -461.317493 | -461.363932 | 36.651 | COC1C(O)CC1CO | COC1C(O)CC1CO | true | CCC1CC(C)C1CC | C1CCC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
32,368 | 4.86578 | 1.03542 | 0.85832 | 5.8473 | 73.62 | -0.2258 | -0.0639 | 0.162 | 1,269.2144 | 0.113216 | -453.95841 | -453.950267 | -453.949323 | -453.992221 | 29.137 | OCC1=COC(=N)N=C1 | N=c1ncc(CO)co1 | false | CCC1CCC(C)CC1 | N=c1nccco1 | 126.115 | 28.2805 | -0.35363 | 4 | 2 |
72,000 | 1.95808 | 1.80905 | 1.73493 | 1.3044 | 68.08 | -0.2093 | 0.0508 | 0.2601 | 948.6945 | 0.134694 | -458.888675 | -458.880457 | -458.879513 | -458.920726 | 32.487 | OC12CC3CC1(O)C23O | OC12CC3CC1(O)C32O | false | CC12CC3CC1(C)C32C | C1C2CC3C1C23 | 128.127 | 27.5734 | -1.3831 | 3 | 3 |
70,171 | 2.73311 | 1.77211 | 1.20475 | 3.774 | 59.57 | -0.2663 | -0.0945 | 0.1718 | 956.0603 | 0.087826 | -493.719226 | -493.711688 | -493.710744 | -493.751394 | 27.957 | OC12CC1OC(=O)C2=O | O=C1OC2CC2(O)C1=O | false | CC1CC2CC2(C)C1C | O=C1OC2CC2C1=O | 128.083 | 24.4538 | -1.3843 | 4 | 1 |
28,293 | 4.94975 | 1.22706 | 0.99538 | 1.2828 | 87.9 | -0.1928 | 0.0022 | 0.195 | 1,190.399 | 0.149611 | -364.863747 | -364.85612 | -364.855175 | -364.895762 | 29.87 | CC1=CN2C=CCC2=C1 | Cc1cc2n(c1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cn2cccc2C1 | 119.167 | 38.203 | 1.82332 | 1 | 0 |
118,932 | 2.35809 | 1.35048 | 1.12076 | 3.357 | 75.93 | -0.2482 | 0.0328 | 0.281 | 1,190.4364 | 0.169586 | -440.297148 | -440.287229 | -440.286285 | -440.332097 | 35.505 | COCC1(C)CNC1=O | COCC1(C)CNC1=O | true | CCCC1(C)CCC1C | O=C1CCN1 | 129.159 | 32.9927 | -0.2311 | 2 | 1 |
115,489 | 2.65809 | 1.16609 | 0.84697 | 3.0017 | 73.51 | -0.2222 | 0.0492 | 0.2714 | 1,354.9356 | 0.160679 | -456.355543 | -456.346419 | -456.345475 | -456.389926 | 33.005 | COC1=NC(CO)CN1 | COC1=NC(CO)CN1 | true | CCC1CCC(CC)C1 | C1=NCCN1 | 130.147 | 33.3205 | -1.0471 | 4 | 2 |
71,020 | 4.03621 | 1.7131 | 1.42443 | 1.5645 | 80.17 | -0.2168 | -0.0055 | 0.2113 | 938.3134 | 0.148236 | -364.694176 | -364.68739 | -364.686446 | -364.724745 | 28.681 | CC12CC34C=CC(C13)N24 | CC12CC34C=CC(C13)N24 | true | CC12CC34CCC(C13)C24 | C1=CC23CC4C2C1N43 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
76,287 | 2.37519 | 1.66671 | 1.07447 | 1.356 | 65.74 | -0.2419 | -0.0234 | 0.2186 | 1,077.4611 | 0.127045 | -471.267878 | -471.259542 | -471.258598 | -471.301118 | 31.041 | NC1C(N)C(=O)NC1=O | NC1C(=O)NC(=O)C1N | false | CC1CC(C)C(C)C1C | O=C1CCC(=O)N1 | 129.119 | 29.1005 | -2.7026 | 4 | 3 |
126,101 | 6.84819 | 0.66514 | 0.61084 | 3.7434 | 87.47 | -0.237 | -0.0369 | 0.2001 | 1,787.8255 | 0.12424 | -400.726419 | -400.717874 | -400.71693 | -400.761352 | 30.06 | CCC#CC1=CC=NO1 | CCC#Cc1ccno1 | false | CCCCC1CCCC1 | c1cnoc1 | 121.139 | 33.672 | 1.4361 | 2 | 0 |
114,106 | 3.28646 | 1.18317 | 1.02749 | 2.1223 | 79.01 | -0.2358 | 0.0753 | 0.3111 | 1,257.3434 | 0.181192 | -424.1881 | -424.178958 | -424.178014 | -424.222031 | 34.275 | COC1CC2(C)OCC12 | COC1CC2(C)OCC12 | true | CCC1CC2(C)CCC12 | C1CC2OCC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
7,358 | 4.36851 | 1.11204 | 0.90664 | 4.3306 | 71.25 | -0.2351 | 0.0346 | 0.2697 | 1,301.3433 | 0.162636 | -402.205786 | -402.195551 | -402.194607 | -402.242609 | 33.824 | COCC(=O)N(C)C | COCC(=O)N(C)C | true | CCCC(C)C(C)C | 117.148 | 30.57 | -0.279 | 2 | 0 | |
119,994 | 2.081 | 1.15439 | 0.88158 | 0.7532 | 83.83 | -0.236 | 0.0808 | 0.3169 | 1,456.8747 | 0.203367 | -425.388639 | -425.37777 | -425.376826 | -425.424799 | 38.521 | COCC1C(C)C1OC | COCC1C(C)C1OC | true | CCCC1C(C)C1CC | C1CC1 | 130.187 | 35.327 | 0.9137 | 2 | 0 |
11,112 | 6.70251 | 1.00453 | 0.93619 | 5.0716 | 73 | -0.2477 | 0.0176 | 0.2653 | 1,247.3534 | 0.154438 | -343.980062 | -343.971722 | -343.970778 | -344.013187 | 30.242 | CCC1CC(N1)C#N | CCC1CC(C#N)N1 | false | CCC1CC(CC)C1 | C1CNC1 | 110.16 | 31.2327 | 0.65048 | 2 | 1 |
50,035 | 3.58653 | 1.04072 | 0.96116 | 3.4912 | 81.24 | -0.2338 | -0.029 | 0.2048 | 1,267.2158 | 0.147919 | -401.946062 | -401.93787 | -401.936925 | -401.979553 | 30.668 | O=CC1NC11CCC=C1 | O=CC1NC12C=CCC2 | false | CCC1CC12CCCC2 | C1=CC2(CC1)CN2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
14,407 | 3.37103 | 2.62738 | 2.08408 | 0.9421 | 63.35 | -0.2318 | 0.0691 | 0.3009 | 707.5328 | 0.131966 | -383.691122 | -383.685111 | -383.684167 | -383.72075 | 25.159 | OC12CC3OC1CC23 | OC12CC3OC1CC32 | false | CC12CC3CC1CC32 | C1C2OC3CC2C13 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
118,258 | 3.05762 | 0.76444 | 0.67291 | 2.3685 | 84.44 | -0.2464 | 0.0256 | 0.2721 | 1,769.6966 | 0.190581 | -441.470385 | -441.459109 | -441.458165 | -441.507958 | 38.719 | COCC(C)OC=NC | CN=COC(C)COC | false | CCCCC(C)CCC | 131.175 | 36.839 | 0.696 | 3 | 0 | |
105,202 | 1.95063 | 1.458 | 1.08482 | 2.3152 | 75.71 | -0.2414 | 0.0209 | 0.2622 | 1,236.6947 | 0.168746 | -440.316797 | -440.306566 | -440.305622 | -440.352113 | 37.298 | CCC1(OC1C)C(N)=O | CCC1(C(N)=O)OC1C | false | CCC1(C(C)C)CC1C | C1CO1 | 129.159 | 32.7634 | 0.0392 | 2 | 1 |
113,366 | 2.20838 | 1.08961 | 0.82983 | 2.7223 | 73.16 | -0.2529 | -0.0284 | 0.2245 | 1,400.7785 | 0.156875 | -460.145739 | -460.13565 | -460.134706 | -460.181258 | 35.822 | OCC1CC1(CO)C=O | O=CC1(CO)CC1CO | false | CCC1CC1(CC)CC | C1CC1 | 130.143 | 30.7756 | -0.8238 | 3 | 2 |
98,978 | 2.80317 | 0.91831 | 0.79965 | 2.3375 | 77.86 | -0.2411 | -0.0312 | 0.2098 | 1,530.5088 | 0.168755 | -440.346251 | -440.335476 | -440.334532 | -440.384456 | 36.648 | CCC(=O)CC(=O)NC | CCC(=O)CC(=O)NC | true | CCC(C)CC(C)CC | 129.159 | 33.9817 | 0.1016 | 2 | 1 | |
114,511 | 2.37918 | 1.30992 | 0.99795 | 1.2701 | 85.22 | -0.2572 | 0.0731 | 0.3303 | 1,289.9871 | 0.206195 | -388.255848 | -388.246556 | -388.245611 | -388.29009 | 35.686 | CC1CC2CC(CO)C12 | CC1CC2CC(CO)C12 | true | CCC1CC2CC(C)C12 | C1CC2CCC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
24,136 | 4.96424 | 0.99007 | 0.91064 | 3.2866 | 75.44 | -0.1929 | 0.0249 | 0.2177 | 1,287.0479 | 0.137196 | -418.009255 | -418.001145 | -418.000201 | -418.043463 | 29.78 | C1CC1NC1=CN=CO1 | c1ncc(NC2CC2)o1 | false | C1CCC(CC2CC2)C1 | c1ncc(NC2CC2)o1 | 124.143 | 33.1477 | 1.2489 | 3 | 1 |
75,355 | 2.79009 | 1.57259 | 1.13183 | 0.1582 | 88.9 | -0.2239 | 0.0233 | 0.2472 | 1,141.3439 | 0.184808 | -349.990334 | -349.982313 | -349.981368 | -350.023265 | 31.593 | CC1=CCC2CC=CC12 | CC1=CCC2CC=CC12 | true | CC1CCC2CCCC12 | C1=CC2C=CCC2C1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
82,520 | 3.24636 | 1.42256 | 1.32722 | 1.9691 | 78.21 | -0.2129 | 0.0663 | 0.2792 | 1,068.2741 | 0.170541 | -403.106194 | -403.097811 | -403.096867 | -403.138811 | 32.657 | CN1C2CC3(C)OC3C12 | CN1C2CC3(C)OC3C21 | false | CC1C2CC3(C)CC3C12 | C1C2NC2C2OC12 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
94,728 | 2.61887 | 1.46323 | 1.23145 | 1.7145 | 84.66 | -0.2414 | 0.0781 | 0.3196 | 1,161.8922 | 0.206721 | -388.302995 | -388.294171 | -388.293227 | -388.335913 | 34.827 | CC1CCC2(C)COC12 | CC1CCC2(C)COC12 | true | CC1CCC2(C)CCC12 | C1CC2COC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
61,157 | 3.21764 | 0.98566 | 0.86513 | 3.3459 | 77.59 | -0.2395 | -0.0719 | 0.1677 | 1,347.8046 | 0.133291 | -417.966665 | -417.956772 | -417.955828 | -418.002215 | 34.605 | CN(CC#C)C(=N)C=O | C#CCN(C)C(=N)C=O | false | CCCC(C)C(C)CC | 124.143 | 35.2537 | -0.27243 | 2 | 1 | |
3,244 | 7.5694 | 1.5801 | 1.43638 | 1.67 | 61.32 | -0.2354 | 0.0935 | 0.3289 | 859.7628 | 0.136686 | -325.714161 | -325.707257 | -325.706313 | -325.745466 | 24.984 | C(C1CO1)N1CC1 | C1OC1CN1CC1 | false | C1CC1CC1CC1 | C1OC1CN1CC1 | 99.133 | 26.18 | -0.2992 | 2 | 0 |
24,790 | 3.8981 | 1.23053 | 0.93529 | 3.2912 | 80.47 | -0.2397 | -0.062 | 0.1777 | 1,152.9634 | 0.089939 | -415.600357 | -415.593016 | -415.592072 | -415.632407 | 27.476 | N=C1C=C(OC=N1)C#C | C#Cc1cc(=N)nco1 | false | CCC1CCCC(C)C1 | N=c1ccocn1 | 120.111 | 30.2927 | 0.13537 | 3 | 1 |
86,001 | 1.92672 | 1.47074 | 1.36589 | 1.5168 | 78.36 | -0.2462 | -0.0342 | 0.2121 | 1,142.0491 | 0.179637 | -424.229999 | -424.22001 | -424.219066 | -424.264424 | 37.364 | CC1CC(O)(C=O)C1C | CC1CC(O)(C=O)C1C | true | CCC1(C)CC(C)C1C | C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
109,402 | 2.41974 | 1.38683 | 1.06091 | 4.0376 | 76.17 | -0.2454 | -0.0199 | 0.2255 | 1,190.8811 | 0.15826 | -423.017292 | -423.00835 | -423.007406 | -423.050898 | 33.639 | CC12CC1C(=O)C2CO | CC12CC1C(=O)C2CO | true | CCC1C(C)C2CC12C | O=C1CC2CC12 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
91,125 | 3.55679 | 1.40644 | 1.30635 | 1.2838 | 81.4 | -0.2564 | 0.083 | 0.3393 | 1,061.5975 | 0.186361 | -387.09346 | -387.086299 | -387.085355 | -387.124652 | 30.089 | OC1CC2C3CCC2C13 | OC1CC2C3CCC2C13 | true | CC1CC2C3CCC2C13 | C1CC2C3CCC2C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
2,743 | 4.91617 | 2.28532 | 1.69718 | 4.2614 | 47.88 | -0.3039 | -0.025 | 0.2789 | 673.4281 | 0.06738 | -359.341296 | -359.335393 | -359.334449 | -359.371449 | 20.201 | O=C1OCC1C#N | N#CC1COC1=O | false | CCC1CCC1C | O=C1CCO1 | 97.073 | 20.062 | -0.31702 | 3 | 0 |
111,167 | 3.76066 | 1.11922 | 1.02942 | 2.5526 | 80.4 | -0.2397 | 0.0727 | 0.3124 | 1,232.5278 | 0.171569 | -403.037433 | -403.029304 | -403.02836 | -403.070144 | 32.23 | OCC1C2CN1C21CC1 | OCC1C2CN1C21CC1 | true | CCC1C2CC1C21CC1 | C1C2CN1C21CC1 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
38,796 | 3.05627 | 2.11544 | 1.75807 | 1.6276 | 76.43 | -0.2301 | 0.078 | 0.3081 | 849.8226 | 0.163686 | -385.841188 | -385.835428 | -385.834484 | -385.870897 | 25.819 | C1C2CC3OC4C2C1C34 | C1C2CC3C2C2OC1C32 | false | C1C2CC3C2C2CC1C32 | C1C2CC3C2C2OC1C32 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
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