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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
102,753 | 2.06744 | 1.16559 | 0.82031 | 3.1013 | 80.99 | -0.2448 | 0.0264 | 0.2712 | 1,445.6194 | 0.182702 | -420.402482 | -420.392655 | -420.391711 | -420.438265 | 35.187 | CCN(CC1CN1)C=O | CCN(C=O)CC1CN1 | false | CCC(CC)CC1CC1 | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
96,469 | 2.22557 | 1.81243 | 1.28977 | 2.0312 | 77.71 | -0.2482 | 0.0791 | 0.3273 | 1,060.9407 | 0.185264 | -424.213856 | -424.20599 | -424.205046 | -424.245715 | 32.274 | OC1COCCC2CC12 | OC1COCCC2CC12 | true | CC1CCCCC2CC12 | C1CC2CC2CCO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
2,112 | 4.64427 | 2.25828 | 1.6549 | 1.7486 | 60.22 | -0.2494 | 0.0785 | 0.3279 | 759.6757 | 0.15025 | -346.86164 | -346.85499 | -346.854046 | -346.891859 | 25.765 | OC1CCOCC1 | OC1CCOCC1 | true | CC1CCCCC1 | C1CCOCC1 | 102.133 | 26.0598 | 0.1577 | 2 | 1 |
35,754 | 3.4125 | 1.39003 | 1.20482 | 0.4046 | 77.09 | -0.2182 | 0.034 | 0.2522 | 1,059.7535 | 0.148869 | -401.863719 | -401.856221 | -401.855276 | -401.895507 | 30.101 | C#CC1COC2CN1C2 | C#CC1COC2CN1C2 | true | CCC1CCC2CC1C2 | C1CN2CC(C2)O1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
118,824 | 2.63307 | 0.90923 | 0.77648 | 2.8583 | 82.32 | -0.2456 | -0.0192 | 0.2264 | 1,546.0098 | 0.179369 | -424.216145 | -424.205735 | -424.204791 | -424.252123 | 36.888 | COCC1(C)CC1C=O | COCC1(C)CC1C=O | true | CCCC1(C)CC1CC | C1CC1 | 128.171 | 34.154 | 0.8579 | 2 | 0 |
105,122 | 2.37698 | 1.22015 | 0.96496 | 2.5703 | 78.6 | -0.3041 | -0.0139 | 0.2902 | 1,251.3571 | 0.13531 | -380.894163 | -380.884942 | -380.883998 | -380.928443 | 33.058 | CCC1(CC1C#N)C#N | CCC1(C#N)CC1C#N | false | CCC1CC1(CC)CC | C1CC1 | 120.155 | 32.057 | 1.44986 | 2 | 0 |
95,107 | 2.45681 | 1.57428 | 1.16306 | 2.8493 | 76.74 | -0.241 | 0.0136 | 0.2546 | 1,087.607 | 0.150732 | -398.129267 | -398.121225 | -398.120281 | -398.161708 | 31.227 | NC1CCC2NC12C#N | N#CC12NC1CCC2N | false | CCC12CC1CCC2C | C1CC2NC2C1 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
55,333 | 2.01746 | 1.71402 | 1.17063 | 4.5804 | 65.5 | -0.255 | -0.0054 | 0.2496 | 1,060.5789 | 0.112257 | -453.960064 | -453.951185 | -453.950241 | -453.995397 | 30.78 | NC(=O)C1OCC1C#N | N#CC1COC1C(N)=O | false | CCC1CCC1C(C)C | C1COC1 | 126.115 | 28.0374 | -0.98972 | 3 | 1 |
63,501 | 2.0868 | 1.56538 | 1.07057 | 3.3272 | 80.63 | -0.2439 | -0.0305 | 0.2134 | 1,173.9454 | 0.143581 | -401.904302 | -401.894406 | -401.893462 | -401.938706 | 36.344 | CC1(C)NC1(C=O)C#C | C#CC1(C=O)NC1(C)C | false | CCC1(CC)CC1(C)C | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
27,174 | 2.94739 | 1.30393 | 0.9741 | 1.2916 | 80.84 | -0.1732 | 0.0461 | 0.2194 | 1,217.3046 | 0.148297 | -401.964882 | -401.956176 | -401.955232 | -401.998893 | 32.67 | OC1=C(NC=C1)C1CC1 | Oc1cc[nH]c1C1CC1 | false | CC1CCCC1C1CC1 | c1c[nH]c(C2CC2)c1 | 123.155 | 34.4325 | 1.5977 | 1 | 2 |
89,303 | 1.95682 | 1.83313 | 1.13315 | 1.9646 | 83.4 | -0.2094 | 0.0798 | 0.2892 | 1,188.624 | 0.192369 | -404.313011 | -404.303548 | -404.302604 | -404.34673 | 35.99 | CC1OC2(C)CN(C)C12 | CC1OC2(C)CN(C)C12 | true | CC1CC2(C)CC(C)C12 | C1OC2CNC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
111,423 | 2.0819 | 1.67059 | 1.07881 | 3.0329 | 72.54 | -0.2395 | 0.0712 | 0.3107 | 1,170.7437 | 0.156687 | -460.086143 | -460.07687 | -460.075926 | -460.120712 | 32.953 | COC1C2OC2C1OC | COC1C(OC)C2OC12 | false | CCC1C(CC)C2CC12 | C1CC2OC12 | 130.143 | 30.255 | -0.2026 | 3 | 0 |
36,600 | 5.52715 | 0.81915 | 0.80536 | 1.372 | 79.58 | -0.247 | 0.0286 | 0.2757 | 1,446.1057 | 0.14663 | -401.818707 | -401.810306 | -401.809362 | -401.852754 | 31.469 | C#CCOC12CN(C1)C2 | C#CCOC12CN(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CN1C2 | 123.155 | 33.956 | -0.2958 | 2 | 0 |
116,787 | 2.95978 | 0.81056 | 0.7237 | 4.0087 | 82.54 | -0.2364 | 0.0243 | 0.2607 | 1,650.0693 | 0.1808 | -420.368925 | -420.358364 | -420.357419 | -420.406112 | 36.506 | COC=NCC1NC1C | COC=NCC1NC1C | true | CCCCCC1CC1C | C1CN1 | 128.175 | 36.7537 | 0.0214 | 3 | 1 |
32,843 | 4.33866 | 0.81162 | 0.7151 | 2.8074 | 79.48 | -0.1919 | 0.0363 | 0.2282 | 1,601.4143 | 0.160125 | -419.260724 | -419.251517 | -419.250573 | -419.295975 | 33.815 | CCCC1=NC(O)=CN1 | CCCc1nc(O)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 34.2475 | 1.0678 | 2 | 2 |
63,358 | 2.62937 | 1.50664 | 1.21065 | 4.307 | 74.42 | -0.2252 | 0.002 | 0.2272 | 1,086.605 | 0.147279 | -439.14998 | -439.14133 | -439.140386 | -439.183114 | 33.103 | CC1(C)OC(=O)NC=C1 | CC1(C)C=CNC(=O)O1 | false | CC1CCCC(C)(C)C1 | O=C1NC=CCO1 | 127.143 | 32.8357 | 1.0185 | 2 | 1 |
102,252 | 1.86998 | 1.28324 | 0.89715 | 2.3152 | 74.91 | -0.2663 | 0.0317 | 0.298 | 1,356.8791 | 0.144761 | -439.100163 | -439.089818 | -439.088874 | -439.136771 | 36.753 | CCC(OC(N)=O)C#C | C#CC(CC)OC(N)=O | false | CCC(CC)CC(C)C | 127.143 | 33.5804 | 0.4935 | 2 | 1 | |
77,971 | 3.25388 | 1.24946 | 1.05605 | 1.7071 | 74.24 | -0.2376 | -0.0307 | 0.2069 | 1,149.8397 | 0.145718 | -439.00235 | -438.993893 | -438.992949 | -439.035621 | 31.843 | CN1C2C(O)C1C2C=O | CN1C2C(O)C1C2C=O | true | CCC1C2C(C)C1C2C | C1C2CC1N2 | 127.143 | 30.8998 | -1.1414 | 3 | 1 |
62,253 | 4.50026 | 0.5231 | 0.48901 | 0.7687 | 81.84 | -0.2499 | -0.0309 | 0.219 | 2,170.2974 | 0.178413 | -424.250868 | -424.23977 | -424.238826 | -424.289637 | 37.234 | CC(CCCC=O)C=O | CC(C=O)CCCC=O | false | CCCCCC(C)CC | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
113,292 | 2.52735 | 1.19591 | 0.90718 | 1.8216 | 64.62 | -0.2922 | -0.0786 | 0.2136 | 1,231.9848 | 0.097789 | -473.799406 | -473.790316 | -473.789372 | -473.833932 | 31.223 | OCC1OC1(C=O)C#N | N#CC1(C=O)OC1CO | false | CCC1CC1(CC)CC | C1CO1 | 127.099 | 26.3668 | -1.16122 | 4 | 1 |
31,546 | 3.1874 | 1.14752 | 0.85896 | 1.5753 | 81.56 | -0.1867 | 0.0406 | 0.2273 | 1,377.5863 | 0.158719 | -419.25945 | -419.249662 | -419.248718 | -419.294101 | 34.753 | CNC1=NC(C)=C(C)O1 | CNc1nc(C)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 126.159 | 35.5237 | 1.33314 | 3 | 1 |
83,633 | 2.16824 | 1.65919 | 1.34461 | 1.6388 | 77.44 | -0.2353 | 0.0581 | 0.2934 | 1,078.6664 | 0.18141 | -424.196199 | -424.187056 | -424.186112 | -424.229666 | 35.802 | CC1(O)C(O)C2CCC12 | CC1(O)C(O)C2CCC21 | false | CC1C2CCC2C1(C)C | C1CC2CCC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
69,729 | 3.72607 | 1.57493 | 1.39029 | 3.1334 | 74.12 | -0.2285 | 0.0767 | 0.3052 | 963.9994 | 0.148941 | -401.852328 | -401.845569 | -401.844625 | -401.88307 | 28.32 | CC12NC1C1C3OC1C23 | CC12NC1C1C3OC1C32 | false | CC12CC1C1C3CC1C32 | N1C2C1C1C3OC1C23 | 123.155 | 30.9697 | -0.2561 | 2 | 1 |
126,297 | 2.93342 | 1.16679 | 0.90309 | 2.2896 | 87.44 | -0.2236 | 0.0314 | 0.255 | 1,376.9927 | 0.182413 | -383.312232 | -383.302166 | -383.301222 | -383.348112 | 35.627 | CCC1=CC(C)=NN1C | CCc1cc(C)nn1C | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 124.187 | 37.323 | 1.29092 | 2 | 0 |
60,572 | 3.57377 | 0.95434 | 0.84636 | 1.4058 | 79.12 | -0.2586 | 0.0833 | 0.342 | 1,431.3337 | 0.181351 | -424.188204 | -424.17868 | -424.177736 | -424.223026 | 35.464 | CC1CC1C(O)C1CO1 | CC1CC1C(O)C1CO1 | true | CC1CC1C(C)C1CC1 | C1CC1CC1CO1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
19,926 | 4.48114 | 2.17869 | 1.7778 | 2.2988 | 66.49 | -0.2358 | -0.0054 | 0.2304 | 745.7434 | 0.121247 | -362.584115 | -362.578293 | -362.577349 | -362.613834 | 23.444 | C1OC2C3NC3C=C12 | C1=C2COC2C2NC12 | false | C1CC2C1CC1CC12 | C1=C2COC2C2NC12 | 109.128 | 28.5347 | -0.3344 | 2 | 1 |
55,406 | 2.36728 | 1.59704 | 1.13333 | 1.8475 | 73.24 | -0.2517 | -0.025 | 0.2267 | 1,110.9763 | 0.147877 | -439.132728 | -439.124072 | -439.123128 | -439.166577 | 31.603 | CC(=O)C1CCOC1=N | CC(=O)C1CCOC1=N | true | CC(C)C1CCCC1C | N=C1CCCO1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
82,426 | 2.70877 | 1.62318 | 1.25117 | 2.7406 | 71.17 | -0.2315 | 0.0171 | 0.2486 | 1,027.554 | 0.15025 | -439.105863 | -439.097994 | -439.09705 | -439.138354 | 30.759 | OC1C2CC2CNC1=O | O=C1NCC2CC2C1O | false | CC1CCC2CC2C1C | O=C1CC2CC2CN1 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
58,787 | 3.30263 | 1.10163 | 1.01018 | 3.3669 | 76.09 | -0.2422 | -0.0256 | 0.2165 | 1,254.5089 | 0.156681 | -423.011775 | -423.002701 | -423.001756 | -423.045755 | 33.926 | CC(C)C12CC(=O)C1O2 | CC(C)C12CC(=O)C1O2 | true | CC1CC2(C(C)C)CC12 | O=C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
103,370 | 2.79003 | 1.35054 | 1.21803 | 0.0879 | 91.58 | -0.2733 | 0.0819 | 0.3552 | 1,206.2834 | 0.23087 | -352.35175 | -352.342732 | -352.341788 | -352.385606 | 36.299 | CCC1(C)C2CC1CC2 | CCC1(C)C2CCC1C2 | false | CCC1(C)C2CCC1C2 | C1CC2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
30,277 | 3.03834 | 1.62013 | 1.10867 | 2.3936 | 74.49 | -0.1917 | 0.0165 | 0.2082 | 1,069.5766 | 0.138915 | -418.025694 | -418.018279 | -418.017335 | -418.057707 | 28.465 | CC1CNC2=C1N=CO2 | CC1CNc2ocnc21 | false | CC1CCC2CCCC12 | c1nc2c(o1)NCC2 | 124.143 | 33.4077 | 1.2036 | 3 | 1 |
59,937 | 2.17985 | 1.12125 | 0.92039 | 3.871 | 89.31 | -0.3026 | 0.0431 | 0.3457 | 1,444.88 | 0.214864 | -368.447403 | -368.436157 | -368.435213 | -368.483432 | 41.604 | CC(C)CC(C)(C)C#N | CC(C)CC(C)(C)C#N | true | CCC(C)(C)CC(C)C | 125.215 | 38.849 | 2.58228 | 1 | 0 | |
130,668 | 3.20857 | 1.54413 | 1.04245 | 2.2485 | 67.38 | -0.2731 | -0.1197 | 0.1534 | 1,005.5165 | 0.05029 | -467.475322 | -467.467716 | -467.466772 | -467.508381 | 26.916 | O=C1N=NON=C1C#C | C#Cc1nonnc1=O | false | CCC1CCCCC1C | O=c1cnonn1 | 123.071 | 26.298 | -1.1939 | 5 | 0 |
26,343 | 4.03895 | 1.09251 | 0.87645 | 2.0589 | 72.18 | -0.1855 | 0.0366 | 0.2221 | 1,290.7446 | 0.135621 | -455.166652 | -455.157756 | -455.156812 | -455.200214 | 32.462 | CN(C)C1=COC(O)=N1 | CN(C)c1coc(O)n1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 128.131 | 32.4948 | 0.4462 | 4 | 1 |
108,605 | 2.63943 | 1.21425 | 0.90174 | 3.7534 | 88.1 | -0.2296 | -0.0318 | 0.1977 | 1,352.2221 | 0.181572 | -387.152842 | -387.142899 | -387.141954 | -387.188902 | 35.466 | CCC1=C(C)C(=O)CC1 | CCC1=C(C)C(=O)CC1 | true | CCC1CCC(C)C1C | O=C1C=CCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
52,890 | 2.00275 | 1.22736 | 0.86141 | 1.9546 | 89.98 | -0.2251 | 0.0204 | 0.2456 | 1,409.5996 | 0.14348 | -364.718695 | -364.708298 | -364.707354 | -364.755492 | 36.712 | CC#CC1(CN1C)C#C | C#CC1(C#CC)CN1C | false | CCCC1(CC)CC1C | C1CN1 | 119.167 | 37.644 | 0.3271 | 1 | 0 |
18,952 | 7.39745 | 1.35016 | 1.32549 | 1.242 | 62.24 | -0.2505 | -0.0314 | 0.219 | 897.2486 | 0.106361 | -382.44361 | -382.43739 | -382.436446 | -382.474266 | 23.604 | O=CC1C2C3OC2C13 | O=CC1C2C3OC2C13 | true | CCC1C2C3CC2C13 | C1C2C3OC2C13 | 110.112 | 25.195 | -0.1715 | 2 | 0 |
107,737 | 3.48743 | 1.35781 | 1.27437 | 3.8241 | 77.18 | -0.214 | -0.0507 | 0.1634 | 1,068.623 | 0.145939 | -401.818093 | -401.810152 | -401.809208 | -401.850484 | 30.885 | CCC12OC3=NCC1C23 | CCC12OC3=NCC1C32 | false | CCC12CC3CCC1C32 | C1N=C2OC3C1C23 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
16,001 | 3.79109 | 1.96016 | 1.56618 | 1.1164 | 72.76 | -0.2406 | 0.0255 | 0.266 | 866.2526 | 0.15498 | -347.795632 | -347.78868 | -347.787735 | -347.826463 | 27.866 | C1CC11CC=CCO1 | C1=CCC2(CC2)OC1 | false | C1CCC2(CC1)CC2 | C1=CCC2(CC2)OC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
88,120 | 2.57771 | 1.43834 | 1.09343 | 2.3235 | 76.66 | -0.24 | -0.0217 | 0.2183 | 1,159.1973 | 0.158902 | -423.039772 | -423.031154 | -423.03021 | -423.0732 | 32.139 | CC1CC11COCC1=O | CC1CC12COCC2=O | false | CC1CCCC12CC2C | O=C1COCC12CC2 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
96,300 | 2.16385 | 1.72624 | 1.16032 | 4.1224 | 75.03 | -0.2149 | 0.0104 | 0.2253 | 1,112.5753 | 0.172262 | -440.307794 | -440.299207 | -440.298262 | -440.341043 | 32.57 | CN1CCCOC(=O)C1 | CN1CCCOC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CNCCCO1 | 129.159 | 33.073 | -0.1349 | 3 | 0 |
18,716 | 3.09484 | 2.07809 | 1.43911 | 1.7369 | 73.95 | -0.2566 | 0.0826 | 0.3392 | 932.1291 | 0.179064 | -349.013386 | -349.005926 | -349.004982 | -349.044792 | 29.443 | CC1CCCC2OC12 | CC1CCCC2OC12 | true | CC1CCCC2CC12 | C1CCC2OC2C1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
108,465 | 2.15816 | 1.62802 | 1.25708 | 2.3299 | 77.71 | -0.243 | 0.0583 | 0.3014 | 1,117.9814 | 0.1824 | -424.194574 | -424.185613 | -424.184669 | -424.228298 | 34.113 | CC1CC2COC12CO | CC1CC2COC12CO | true | CCC12CCC1CC2C | C1CC2OCC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
12,224 | 3.51847 | 1.36764 | 1.10407 | 3.005 | 73.68 | -0.2266 | -0.0263 | 0.2003 | 1,118.0802 | 0.163393 | -365.053548 | -365.044641 | -365.043697 | -365.087294 | 31.867 | CC1CC(C=O)N1C | CC1CC(C=O)N1C | true | CCC1CC(C)C1C | C1CNC1 | 113.16 | 31.694 | 0.2779 | 2 | 0 |
96,623 | 3.26086 | 1.02559 | 0.82788 | 3.1558 | 74.54 | -0.2462 | -0.0639 | 0.1823 | 1,382.4907 | 0.134045 | -455.136874 | -455.127341 | -455.126397 | -455.171934 | 33.659 | CN=C(N)C(=O)C1CO1 | CN=C(N)C(=O)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 128.131 | 32.2934 | -1.0587 | 3 | 1 |
127,443 | 3.1812 | 1.44762 | 1.00729 | 0.7197 | 82.56 | -0.2136 | -0.0672 | 0.1464 | 1,161.2435 | 0.136688 | -414.202895 | -414.194441 | -414.193497 | -414.235988 | 31.163 | CN1N=C(C)N=CC1=N | Cc1ncc(=N)n(C)n1 | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 124.147 | 31.5947 | -0.39701 | 4 | 1 |
99,368 | 7.442 | 0.56739 | 0.53243 | 5.4801 | 67.15 | -0.2862 | 0.0007 | 0.2868 | 1,929.7748 | 0.121651 | -475.05585 | -475.045721 | -475.044777 | -475.093269 | 33.175 | OCC(=O)OCCC#N | N#CCCOC(=O)CO | false | CCCCCC(C)CC | 129.115 | 28.2748 | -0.56442 | 4 | 1 | |
44,630 | 3.13914 | 1.70022 | 1.5428 | 3.7377 | 68.55 | -0.2552 | 0.0199 | 0.2752 | 901.769 | 0.125945 | -437.830365 | -437.823762 | -437.822818 | -437.861451 | 26.253 | N=C1OC2C3COC3C12 | N=C1OC2C3COC3C12 | true | CC1CC2C3CCC3C12 | N=C1OC2C3COC3C12 | 125.127 | 29.3197 | 0.00727 | 3 | 1 |
47,596 | 2.33523 | 1.73091 | 1.13166 | 2.7312 | 78.3 | -0.2087 | -0.0175 | 0.1912 | 1,106.3418 | 0.1739 | -403.154621 | -403.146785 | -403.145841 | -403.187376 | 30.741 | O=C1CNCC2CCC12 | O=C1CNCC2CCC12 | true | CC1CCCC2CCC12 | O=C1CNCC2CCC12 | 125.171 | 34.0907 | 0.1849 | 2 | 1 |
66,689 | 2.55797 | 1.98812 | 1.62347 | 1.1165 | 74.43 | -0.2129 | 0.0697 | 0.2826 | 913.5091 | 0.148095 | -401.857013 | -401.849674 | -401.84873 | -401.888264 | 29.818 | CC12C3N4C1CC4C23O | CC12C3CC4N3C1C42O | false | CC12C3CC4C3C1C42C | C1C2C3C4C1N2C34 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
112,139 | 3.23472 | 1.20741 | 0.93357 | 5.0432 | 63.23 | -0.284 | -0.0738 | 0.2103 | 1,217.6723 | 0.111859 | -494.974478 | -494.966294 | -494.96535 | -495.007998 | 29.144 | CCC1OC(=O)C(=O)O1 | CCC1OC(=O)C(=O)O1 | true | CCC1CC(C)C(C)C1 | O=C1OCOC1=O | 130.099 | 26.263 | -0.1775 | 4 | 0 |
39,661 | 3.74107 | 1.03184 | 0.89623 | 0.0823 | 90.27 | -0.2333 | 0.0321 | 0.2655 | 1,384.7308 | 0.207944 | -351.159918 | -351.151451 | -351.150507 | -351.193552 | 33.046 | C1CC(C1)C1CC=CC1 | C1=CCC(C2CCC2)C1 | false | C1CCC(C2CCC2)C1 | C1=CCC(C2CCC2)C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
56,368 | 2.03777 | 1.47383 | 1.26551 | 2.7568 | 72.9 | -0.2767 | -0.0192 | 0.2575 | 1,090.4617 | 0.123614 | -396.918245 | -396.909166 | -396.908222 | -396.952149 | 32.463 | CC(C#N)(C#N)C1CN1 | CC(C#N)(C#N)C1CN1 | true | CCC(C)(CC)C1CC1 | C1CN1 | 121.143 | 31.1237 | 0.01166 | 3 | 1 |
77,634 | 2.16235 | 1.45452 | 1.30326 | 2.6988 | 77.55 | -0.2206 | 0.0161 | 0.2367 | 1,096.665 | 0.132542 | -421.743009 | -421.733782 | -421.732837 | -421.776636 | 34.311 | CC1C2(O)COC12C#C | C#CC12OCC1(O)C2C | false | CCC12CCC1(C)C2C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
112,667 | 3.2642 | 1.02898 | 0.8327 | 4.0576 | 76.22 | -0.2484 | 0.0264 | 0.2748 | 1,407.1446 | 0.171527 | -440.339664 | -440.330457 | -440.329513 | -440.373875 | 34.459 | CCC1CC(O)C(=O)N1 | CCC1CC(O)C(=O)N1 | true | CCC1CC(C)C(C)C1 | O=C1CCCN1 | 129.159 | 32.8455 | -0.3542 | 2 | 2 |
77,481 | 2.02332 | 1.48659 | 1.40183 | 2.0421 | 83.57 | -0.2235 | 0.0702 | 0.2937 | 1,147.3204 | 0.191605 | -404.311583 | -404.301391 | -404.300447 | -404.345753 | 38.351 | CN1C2(C)CC(O)C12C | CN1C2(C)CC(O)C12C | true | CC1CC2(C)C(C)C12C | C1CC2NC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
24,244 | 4.09404 | 1.64195 | 1.27929 | 2.4415 | 70 | -0.189 | 0.0384 | 0.2273 | 936.6102 | 0.116073 | -416.805938 | -416.799661 | -416.798717 | -416.83638 | 25.702 | C1C2OC3=C(N=CN3)C12 | c1nc2c([nH]1)OC1CC21 | false | C1CC2CC3CC3C2C1 | c1nc2c([nH]1)OC1CC21 | 122.127 | 30.3617 | 0.658 | 2 | 1 |
103,245 | 2.45245 | 1.66158 | 1.21428 | 2.2623 | 74.14 | -0.2127 | 0.0685 | 0.2811 | 1,063.3062 | 0.158152 | -422.924321 | -422.915813 | -422.914869 | -422.957185 | 33.597 | OCC1(O)C2C3CC3C12 | OCC1(O)C2C3CC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1CC21 | 126.155 | 30.6126 | -0.3945 | 2 | 2 |
6,682 | 7.87859 | 0.75911 | 0.70768 | 3.4427 | 59.3 | -0.259 | -0.031 | 0.228 | 1,484.4916 | 0.116692 | -436.987359 | -436.978282 | -436.977338 | -437.02313 | 30.072 | NC(=O)OCCC=O | NC(=O)OCCC=O | true | CCCCCC(C)C | 117.104 | 26.2164 | -0.3293 | 3 | 1 | |
32,864 | 4.53148 | 0.89822 | 0.75672 | 2.3016 | 71.83 | -0.1816 | 0.0582 | 0.2398 | 1,471.8992 | 0.136079 | -455.185177 | -455.176183 | -455.175239 | -455.219447 | 32.682 | CCOC1=NC(O)=CN1 | CCOc1nc(O)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 128.131 | 31.4215 | 0.514 | 3 | 2 |
68,308 | 3.18485 | 1.26521 | 1.14185 | 1.3632 | 75.59 | -0.2549 | 0.0777 | 0.3326 | 1,138.7769 | 0.159204 | -422.946333 | -422.938292 | -422.937348 | -422.979271 | 31.292 | OC12CC(C1)C2C1CO1 | OC12CC(C1)C2C1CO1 | true | CC12CC(C1)C2C1CC1 | C1C2CC1C2C1CO1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
117,172 | 2.95668 | 0.85414 | 0.77217 | 1.5053 | 80.75 | -0.2559 | 0.0323 | 0.2882 | 1,621.5515 | 0.191642 | -441.492669 | -441.481638 | -441.480694 | -441.529431 | 38.718 | CCOC(=N)C(C)OC | CCOC(=N)C(C)OC | true | CCCC(C)C(C)CC | 131.175 | 35.8237 | 1.03507 | 3 | 1 | |
29,834 | 3.87257 | 1.06188 | 0.84215 | 7.0646 | 84.76 | -0.222 | -0.0001 | 0.2218 | 1,331.6856 | 0.136796 | -380.937148 | -380.928275 | -380.927331 | -380.970993 | 31.896 | CN1C=C(C=C1C)C#N | Cc1cc(C#N)cn1C | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 120.155 | 34.865 | 1.2052 | 2 | 0 |
36,280 | 4.01884 | 1.06573 | 1.00354 | 0.5962 | 85.2 | -0.2259 | 0.0142 | 0.2401 | 1,239.2447 | 0.159809 | -348.682288 | -348.674467 | -348.673523 | -348.714836 | 31.484 | C#CCC1C2CC1C=C2 | C#CCC1C2C=CC1C2 | false | CCCC1C2CCC1C2 | C1=CC2CC1C2 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
116,563 | 4.00843 | 0.808 | 0.74926 | 2.8962 | 78 | -0.269 | -0.0116 | 0.2574 | 1,544.1277 | 0.135126 | -418.013608 | -418.004537 | -418.003593 | -418.048961 | 31.806 | CCN=C1CC(O1)C#N | CCN=C1CC(C#N)O1 | false | CCCC1CC(CC)C1 | N=C1CCO1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
74,160 | 2.81614 | 1.54957 | 1.08712 | 6.7173 | 74.54 | -0.2309 | -0.014 | 0.2169 | 1,079.8173 | 0.124835 | -437.928056 | -437.920263 | -437.919319 | -437.960083 | 30.614 | NC1=CC(=O)OC11CC1 | NC1=CC(=O)OC12CC2 | false | CC1CC(C)C2(CC2)C1 | O=C1C=CC2(CC2)O1 | 125.127 | 30.3274 | -0.0816 | 3 | 1 |
79,850 | 2.67283 | 1.63794 | 1.18613 | 0.0792 | 89.85 | -0.2752 | 0.0986 | 0.3737 | 1,146.7173 | 0.207248 | -351.132523 | -351.124255 | -351.123311 | -351.164641 | 33.855 | CC1C2C3CCC2(C)C13 | CC1C2C3CCC2(C)C13 | true | CC1C2C3CCC2(C)C13 | C1CC2C3CC2C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
43,784 | 4.23183 | 1.23239 | 1.11478 | 2.9122 | 71.92 | -0.2391 | -0.0242 | 0.2148 | 1,068.8736 | 0.111571 | -420.58011 | -420.572709 | -420.571764 | -420.611896 | 29.051 | O=C1CC2(CC1O2)C#C | C#CC12CC(=O)C(C1)O2 | false | CCC12CC(C)C(C1)C2 | O=C1CC2CC1O2 | 122.123 | 30.678 | 0.1201 | 2 | 0 |
18,590 | 4.3548 | 1.78601 | 1.40935 | 1.8846 | 67.73 | -0.2282 | 0.005 | 0.2332 | 874.4494 | 0.130996 | -383.700435 | -383.693464 | -383.692519 | -383.731525 | 26.653 | OC1CC2OCC=C12 | OC1CC2OCC=C12 | true | CC1CC2CCCC12 | C1=C2CCC2OC1 | 112.128 | 28.4468 | 0.0762 | 2 | 1 |
96,257 | 2.36215 | 1.54222 | 1.04421 | 0.8935 | 80 | -0.2349 | -0.0056 | 0.2293 | 1,195.619 | 0.183363 | -424.206654 | -424.198011 | -424.197067 | -424.23957 | 33.691 | CC1COCC=CCO1 | CC1COCC=CCO1 | true | CC1CCCCCCC1 | C1=CCOCCOC1 | 128.171 | 35.373 | 0.9779 | 2 | 0 |
89,280 | 2.14081 | 1.77402 | 1.16818 | 4.1825 | 75.8 | -0.2332 | -0.0154 | 0.2177 | 1,098.9537 | 0.157438 | -423.019156 | -423.010371 | -423.009426 | -423.052844 | 33.578 | CC12CC(O)C1C(=O)C2 | CC12CC(=O)C1C(O)C2 | false | CC1CC2(C)CC(C)C12 | O=C1CC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
62,308 | 3.62776 | 1.44145 | 1.18254 | 2.3404 | 70.55 | -0.2341 | 0.0255 | 0.2595 | 1,009.1012 | 0.11017 | -420.483565 | -420.476058 | -420.475114 | -420.515291 | 29.682 | OC1(C#C)C2C3OC2C13 | C#CC1(O)C2C3OC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3OC2C13 | 122.123 | 29.4238 | -0.6223 | 2 | 1 |
14,661 | 20.06296 | 0.53268 | 0.52059 | 4.6644 | 83.99 | -0.263 | -0.0836 | 0.1795 | 1,951.1433 | 0.080988 | -381.282296 | -381.273432 | -381.272488 | -381.31723 | 28.333 | OCC#CC#CC=O | O=CC#CC#CCO | false | CCCCCCCC | 108.096 | 28.7018 | -0.8156 | 2 | 1 | |
73,379 | 2.43727 | 2.15526 | 1.59423 | 1.2153 | 73.12 | -0.2371 | 0.0669 | 0.304 | 905.7057 | 0.162224 | -423.014427 | -423.007658 | -423.006714 | -423.04504 | 28.871 | OC12COC3C(CC13)C2 | OC12COC3C(CC31)C2 | false | CC12CCC3C(CC31)C2 | C1OC2C3CC1C2C3 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
68,497 | 3.29365 | 1.31773 | 1.12355 | 2.3884 | 72.74 | -0.2545 | -0.0161 | 0.2384 | 1,081.3905 | 0.109124 | -420.536396 | -420.527965 | -420.527021 | -420.569321 | 31.315 | CC12OC(C1C#C)C2=O | C#CC1C2OC1(C)C2=O | false | CCC1C2CC1(C)C2C | O=C1C2CC1O2 | 122.123 | 30.608 | -0.024 | 2 | 0 |
12,993 | 2.84012 | 2.71508 | 1.62716 | 4.2085 | 57.16 | -0.2618 | -0.0094 | 0.2524 | 779.9254 | 0.106991 | -419.701608 | -419.69473 | -419.693785 | -419.732593 | 25.424 | CC12OC1COC2=O | CC12OC1COC2=O | true | CC1CCC2CC12C | O=C1OCC2OC12 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
130,812 | 8.38854 | 0.66536 | 0.61647 | 3.7914 | 79.44 | -0.2682 | -0.0821 | 0.1861 | 1,639.8277 | 0.078878 | -431.645433 | -431.637805 | -431.63686 | -431.679036 | 25.756 | O=CC#CC1=NNN=C1 | O=CC#Cc1cn[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]n1 | 121.099 | 29.3247 | -0.6449 | 3 | 1 |
103,052 | 2.61352 | 1.49427 | 1.14773 | 1.0477 | 82.43 | -0.2387 | 0.0367 | 0.2753 | 1,130.2498 | 0.157502 | -385.811371 | -385.802452 | -385.801508 | -385.844642 | 33.958 | COC1(C#C)C2CCC12 | C#CC1(OC)C2CCC21 | false | CCC1(CC)C2CCC21 | C1CC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
33,022 | 5.15311 | 0.92588 | 0.79268 | 2.6974 | 77.24 | -0.2492 | -0.0355 | 0.2137 | 1,410.2499 | 0.137417 | -418.048872 | -418.040631 | -418.039687 | -418.082761 | 29.165 | COCC1=NC=NC=C1 | COCc1ccncn1 | false | CCCC1CCCCC1 | c1cncnc1 | 124.143 | 32.745 | 0.623 | 3 | 0 |
36,664 | 2.15233 | 1.49414 | 1.03254 | 3.4213 | 74.87 | -0.2424 | 0.0089 | 0.2513 | 1,162.3565 | 0.121884 | -400.691165 | -400.682077 | -400.681133 | -400.72586 | 32.61 | C#CC1CC1OCC#N | C#CC1CC1OCC#N | true | CCCCC1CC1CC | C1CC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
133,646 | 3.62808 | 0.70154 | 0.67208 | 1.9963 | 55.54 | -0.253 | -0.0358 | 0.2172 | 1,584.4565 | 0.10731 | -585.44628 | -585.437081 | -585.436137 | -585.482309 | 31.396 | FC(F)(F)CNCC=O | O=CCNCC(F)(F)F | false | CCCCCC(C)(C)C | 141.092 | 24.9887 | 0.3372 | 2 | 1 | |
107,754 | 2.79472 | 1.46658 | 1.29065 | 1.7849 | 78.9 | -0.2204 | 0.0779 | 0.2983 | 1,095.3645 | 0.170199 | -403.077811 | -403.069141 | -403.068196 | -403.111021 | 32.906 | COC12CC3N(C1)C23C | COC12CC3N(C1)C32C | false | CCC12CC3C(C1)C32C | C1C2CN3C1C23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
60,597 | 3.62537 | 0.9998 | 0.86861 | 2.7511 | 75.15 | -0.2402 | 0.0436 | 0.2838 | 1,372.6511 | 0.170992 | -440.22593 | -440.216742 | -440.215798 | -440.260902 | 33.268 | OC(C1CN1)C1CCO1 | OC(C1CN1)C1CCO1 | true | CC(C1CCC1)C1CC1 | C1CC(CC2CN2)O1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
67,923 | 2.07804 | 1.7969 | 1.1841 | 5.3466 | 72.38 | -0.2787 | -0.0122 | 0.2665 | 1,054.2991 | 0.111865 | -416.795421 | -416.787372 | -416.786428 | -416.828108 | 29.86 | CC12OC(=N)C1C2C#N | CC12OC(=N)C1C2C#N | true | CCC1C2C(C)CC12C | N=C1OC2CC12 | 122.127 | 29.8097 | 0.52215 | 3 | 1 |
34,424 | 2.98011 | 1.70393 | 1.26063 | 0.7225 | 85.96 | -0.2495 | 0.0467 | 0.2962 | 1,026.1385 | 0.160891 | -348.691119 | -348.683862 | -348.682918 | -348.722428 | 30.165 | C#CC12CCC3C1CC23 | C#CC12CCC3C1CC32 | false | CCC12CCC3C1CC32 | C1CC2C3CC2C13 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
30,322 | 2.94225 | 1.71617 | 1.12123 | 1.2399 | 79.98 | -0.1708 | 0.0367 | 0.2075 | 1,073.0168 | 0.150069 | -401.963519 | -401.955896 | -401.954952 | -401.995488 | 29.458 | CN1CCC2=C1OC=C2 | CN1CCc2ccoc21 | false | CC1CCC2CCCC12 | c1cc2c(o1)NCC2 | 123.155 | 35.682 | 1.2719 | 2 | 0 |
75,427 | 3.14555 | 1.22817 | 0.95209 | 3.1337 | 83.17 | -0.2481 | 0.0021 | 0.2502 | 1,266.1436 | 0.17197 | -403.16546 | -403.156749 | -403.155805 | -403.198958 | 33.151 | CC1=CCOC(=N)CC1 | CC1=CCOC(=N)CC1 | true | CC1CCCC(C)CC1 | N=C1CCC=CCO1 | 125.171 | 36.6697 | 1.72037 | 2 | 1 |
38,008 | 3.00581 | 2.26692 | 1.97453 | 1.1201 | 80.13 | -0.1948 | -0.0144 | 0.1803 | 798.9245 | 0.151115 | -364.697118 | -364.691354 | -364.69041 | -364.726716 | 25.675 | C1C2C=C3CN4C1C2C34 | C1=C2CN3C4CC1C4C23 | false | C1C2CC3C4CC1C4C23 | C1=C2CN3C4CC1C4C23 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
30,531 | 6.95295 | 0.80023 | 0.72108 | 2.3189 | 89.32 | -0.1799 | -0.0049 | 0.1751 | 1,546.6192 | 0.13608 | -418.05341 | -418.044537 | -418.043593 | -418.087122 | 32.572 | CC1=COC(=C1)N=CN | Cc1coc(N=CN)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 124.143 | 35.7844 | 1.20652 | 2 | 1 |
92,692 | 2.99908 | 1.3657 | 0.9739 | 2.1385 | 75.8 | -0.2274 | -0.0262 | 0.2011 | 1,199.4772 | 0.149779 | -435.327627 | -435.319098 | -435.318154 | -435.360444 | 32.887 | CC1CN=C(N)C(=O)N1 | CC1CN=C(N)C(=O)N1 | true | CC1CCC(C)C(C)C1 | O=C1C=NCCN1 | 127.147 | 34.0941 | -1.1381 | 3 | 2 |
94,324 | 2.67815 | 1.32523 | 1.07399 | 2.0388 | 78.85 | -0.2485 | 0.072 | 0.3205 | 1,226.1753 | 0.179112 | -424.204607 | -424.194686 | -424.193742 | -424.239105 | 36.596 | CC1OCC11OC1(C)C | CC1OCC12OC2(C)C | false | CC1CCC12CC2(C)C | C1OCC12CO2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
107,950 | 3.03094 | 1.51669 | 1.32891 | 1.6219 | 78.88 | -0.2261 | -0.0035 | 0.2226 | 1,045.8158 | 0.159086 | -385.823128 | -385.815458 | -385.814514 | -385.855216 | 30.694 | CCC12OC3C1C=CC23 | CCC12OC3C1C=CC32 | false | CCC12CC3C1CCC32 | C1=CC2C3OC2C13 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
73,846 | 2.51518 | 1.56212 | 1.10288 | 1.8801 | 85.04 | -0.2271 | 0.0238 | 0.2509 | 1,173.9322 | 0.182784 | -387.099742 | -387.090933 | -387.089988 | -387.133135 | 33.328 | CC1=C(C)C2OCC2C1 | CC1=C(C)C2OCC2C1 | true | CC1CC2CCC2C1C | C1=CC2OCC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
69,937 | 3.91365 | 1.37414 | 1.20408 | 1.5751 | 81.65 | -0.2296 | 0.0008 | 0.2305 | 1,080.2008 | 0.160252 | -385.842662 | -385.835116 | -385.834172 | -385.874259 | 30.39 | CC12CC1C1OCC1=C2 | CC12C=C3COC3C1C2 | false | CC12CC3CCC3C1C2 | C1=C2COC2C2CC12 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
3,909 | 6.10623 | 2.88681 | 1.96013 | 3.9742 | 47.55 | -0.2841 | -0.1149 | 0.1692 | 571.1238 | 0.054764 | -375.344926 | -375.339618 | -375.338674 | -375.374123 | 18.839 | O=C1ON=NC=C1 | O=c1ccnno1 | false | CC1CCCCC1 | O=c1ccnno1 | 98.061 | 20.568 | -0.5702 | 4 | 0 |
29,472 | 3.34359 | 1.61892 | 1.09132 | 3.154 | 73.32 | -0.171 | 0.0503 | 0.2213 | 1,025.4755 | 0.114857 | -416.839712 | -416.831938 | -416.830994 | -416.871567 | 29.905 | OC1=CNC2=C1C=CN2 | Oc1c[nH]c2[nH]ccc12 | false | CC1CCC2CCCC12 | c1cc2cc[nH]c2[nH]1 | 122.127 | 34.3142 | 1.2016 | 1 | 3 |
131,178 | 2.38014 | 1.93207 | 1.06641 | 1.8988 | 71.41 | -0.1934 | -0.0311 | 0.1623 | 1,027.3264 | 0.102781 | -470.017985 | -470.010417 | -470.009473 | -470.049723 | 29.284 | OC1=C(O)C(=N)C=NN1 | N=c1cn[nH]c(O)c1O | false | CC1CCCC(C)C1C | N=c1cc[nH]nc1 | 127.103 | 27.772 | -0.69963 | 4 | 4 |
113,327 | 2.51451 | 1.05996 | 0.86257 | 4.8015 | 85.12 | -0.2506 | 0.0255 | 0.276 | 1,449.6139 | 0.180885 | -383.262187 | -383.251943 | -383.250999 | -383.297639 | 36.972 | CCN1CC1(CC)C#N | CCN1CC1(C#N)CC | false | CCC1CC1(CC)CC | C1CN1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
78,857 | 3.33155 | 1.58458 | 1.37337 | 0.8018 | 69.63 | -0.2204 | 0.0736 | 0.294 | 953.6217 | 0.136534 | -421.768107 | -421.760993 | -421.760049 | -421.799154 | 29.513 | OC1C2C3C2C2(O)C3C12 | OC1C2C3C2C2(O)C1C32 | false | CC1C2C3C2C2(C)C1C32 | C1C2C3C2C2C1C32 | 124.139 | 28.4066 | -0.7862 | 2 | 2 |
119,174 | 2.57157 | 1.16056 | 0.90731 | 2.1217 | 72.19 | -0.2587 | 0.0727 | 0.3315 | 1,336.0496 | 0.156793 | -460.097169 | -460.087726 | -460.086782 | -460.132357 | 33.36 | COCC1(CO1)C1CO1 | COCC1(C2CO2)CO1 | false | CCCC1(C2CC2)CC1 | C1OC1C1CO1 | 130.143 | 30.299 | -0.1994 | 3 | 0 |
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