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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,328 | 2.14123 | 1.16665 | 0.99614 | 1.5503 | 87.53 | -0.249 | 0.0551 | 0.3041 | 1,373.0297 | 0.201263 | -388.254445 | -388.243035 | -388.24209 | -388.290775 | 41.718 | CCC(C)(CC#C)OC | C#CCC(C)(CC)OC | false | CCCC(C)(CC)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
48,824 | 2.6984 | 1.61208 | 1.16607 | 3.5643 | 65.78 | -0.2657 | -0.0442 | 0.2215 | 1,020.0536 | 0.11287 | -457.805504 | -457.797942 | -457.796997 | -457.837853 | 27.77 | O=CC12CC1COC2=O | O=CC12CC1COC2=O | true | CCC12CC1CCC2C | O=C1OCC2CC12 | 126.111 | 27.563 | -0.2516 | 3 | 0 |
18,530 | 5.40153 | 1.15237 | 1.07143 | 1.2202 | 68.22 | -0.2357 | 0.0712 | 0.3069 | 1,148.5804 | 0.15289 | -384.877095 | -384.869092 | -384.868147 | -384.910153 | 29.011 | COCC1OC2CC12 | COCC1OC2CC12 | true | CCCC1CC2CC12 | C1OC2CC12 | 114.144 | 28.644 | 0.4201 | 2 | 0 |
25,807 | 3.90931 | 1.1236 | 0.87754 | 4.1016 | 76.32 | -0.2251 | -0.0244 | 0.2006 | 1,273.1803 | 0.123995 | -437.964788 | -437.955837 | -437.954893 | -437.999155 | 31.705 | CC1=CC=C(O1)C(N)=O | Cc1ccc(C(N)=O)o1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 125.127 | 31.9629 | 0.68692 | 2 | 1 |
131,713 | 2.08138 | 1.81304 | 1.00963 | 3.35 | 65.57 | -0.282 | -0.0649 | 0.2171 | 1,094.7334 | 0.102069 | -470.031886 | -470.024019 | -470.023075 | -470.064904 | 27.683 | OCC1=NC=NN1C=O | O=Cn1ncnc1CO | false | CCC1CCCC1CC | c1nc[nH]n1 | 127.103 | 28.0933 | -1.1913 | 5 | 1 |
32,591 | 2.88638 | 1.22463 | 0.92886 | 2.2336 | 78.92 | -0.1932 | 0.0552 | 0.2485 | 1,308.1858 | 0.159496 | -419.263835 | -419.254444 | -419.2535 | -419.298553 | 34.234 | CCN1C=C(C)N=C1O | CCn1cc(C)nc1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 126.159 | 34.3028 | 0.91702 | 3 | 1 |
86,245 | 2.74558 | 1.25485 | 1.03747 | 1.17 | 71.53 | -0.2423 | -0.0337 | 0.2086 | 1,203.2388 | 0.157464 | -460.176666 | -460.167408 | -460.166464 | -460.211428 | 33.781 | CC1CC(O)C(O1)C=O | CC1CC(O)C(C=O)O1 | false | CCC1CC(C)CC1C | C1CCOC1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
111,061 | 1.91029 | 1.65868 | 1.086 | 2.9676 | 82.94 | -0.2218 | 0.0619 | 0.2837 | 1,218.5861 | 0.194476 | -404.26515 | -404.255913 | -404.254968 | -404.29914 | 35.2 | CCC1N2CC1(CO)C2 | CCC1N2CC1(CO)C2 | true | CCC1C2CC1(CC)C2 | C1C2CN1C2 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
104,894 | 2.12691 | 1.40729 | 1.11012 | 1.9025 | 73.61 | -0.2417 | 0.0684 | 0.3101 | 1,203.4396 | 0.182557 | -461.362921 | -461.35335 | -461.352406 | -461.397786 | 35.493 | OCC1(CO)CCCO1 | OCC1(CO)CCCO1 | true | CCC1(CC)CCCC1 | C1CCOC1 | 132.159 | 32.0886 | -0.4798 | 3 | 2 |
63,695 | 2.52931 | 1.48642 | 1.19683 | 1.6574 | 85.18 | -0.2358 | 0.0815 | 0.3173 | 1,174.607 | 0.204121 | -388.274311 | -388.264857 | -388.263912 | -388.30823 | 36.987 | CC1(C)CC2(C)OCC12 | CC1(C)CC2(C)OCC12 | true | CC1(C)CC2(C)CCC12 | C1CC2OCC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
72,867 | 3.32531 | 1.28949 | 1.0916 | 3.0099 | 75.71 | -0.241 | -0.0256 | 0.2155 | 1,147.4348 | 0.157722 | -423.006256 | -422.997637 | -422.996693 | -423.039855 | 32.099 | CC12CC(C=O)C1CO2 | CC12CC(C=O)C1CO2 | true | CCC1CC2(C)CCC12 | C1CC2OCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
100,381 | 2.33175 | 1.11356 | 0.97557 | 2.858 | 78.41 | -0.2473 | -0.0265 | 0.2208 | 1,309.1365 | 0.153626 | -422.987606 | -422.976813 | -422.975869 | -423.023935 | 38.003 | COC(C)(CC=O)C#C | C#CC(C)(CC=O)OC | false | CCCC(C)(CC)CC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
2,053 | 5.00787 | 2.70344 | 1.79408 | 4.2092 | 55.68 | -0.2625 | 0.0034 | 0.2659 | 666.0868 | 0.102698 | -344.494711 | -344.488505 | -344.487561 | -344.525889 | 21.89 | O=C1CC=CCO1 | O=C1CC=CCO1 | true | CC1CCCCC1 | O=C1CC=CCO1 | 98.101 | 24.716 | 0.4895 | 2 | 0 |
105,269 | 2.53073 | 1.26925 | 1.07491 | 2.2248 | 79.58 | -0.2241 | 0.0717 | 0.2958 | 1,239.8758 | 0.180501 | -424.170398 | -424.160751 | -424.159807 | -424.204775 | 36.438 | COC1(CC1O)C1CC1 | COC1(C2CC2)CC1O | false | CCC1(C2CC2)CC1C | C1CC1C1CC1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
107,376 | 3.19257 | 1.30708 | 1.05057 | 3.8561 | 64.6 | -0.256 | 0.0413 | 0.2973 | 1,118.0953 | 0.124845 | -475.047439 | -475.039504 | -475.03856 | -475.080215 | 30.007 | OCC12CC1NC(=O)O2 | O=C1NC2CC2(CO)O1 | false | CCC12CC(C)CC1C2 | O=C1NC2CC2O1 | 129.115 | 27.8385 | -0.7704 | 3 | 2 |
66,606 | 4.17916 | 1.63916 | 1.51825 | 1.6998 | 78.84 | -0.2125 | 0.0087 | 0.2212 | 924.1626 | 0.149812 | -364.74917 | -364.742575 | -364.741631 | -364.779677 | 27.711 | CC12C3C1C1C=CC3N21 | CC12C3C4C=CC(C31)N42 | false | CC12C3C4CCC3C1C42 | C1=CC2C3C4C1N2C43 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
113,011 | 2.23436 | 1.24332 | 1.19517 | 1.9762 | 71.44 | -0.2545 | -0.0394 | 0.2151 | 1,172.374 | 0.158101 | -460.150413 | -460.141091 | -460.140147 | -460.184915 | 33.966 | OCC1CC(C=O)C1O | O=CC1CC(CO)C1O | false | CCC1CC(CC)C1C | C1CCC1 | 130.143 | 30.7536 | -0.8254 | 3 | 2 |
42,262 | 3.07428 | 1.18572 | 1.01522 | 4.5005 | 71.66 | -0.2797 | -0.071 | 0.2087 | 1,146.3069 | 0.087177 | -415.564508 | -415.555969 | -415.555024 | -415.598385 | 29.912 | O=C(C#N)N1CC1C#C | C#CC1CN1C(=O)C#N | false | CCC(C)C1CC1CC | C1CN1 | 120.111 | 29.947 | -0.64602 | 2 | 0 |
84,137 | 2.91685 | 1.15909 | 0.91599 | 0.8505 | 91.25 | -0.2326 | 0.026 | 0.2586 | 1,343.2608 | 0.181276 | -349.947302 | -349.937742 | -349.936798 | -349.981317 | 36.464 | CC1C=C(C)CC1C#C | C#CC1CC(C)=CC1C | false | CCC1CC(C)CC1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
50,311 | 3.2043 | 1.45057 | 1.11265 | 6.2508 | 70.62 | -0.247 | -0.0284 | 0.2187 | 1,066.5865 | 0.125491 | -437.933727 | -437.926126 | -437.925181 | -437.966202 | 28.234 | O=CN1CC2CC2C1=O | O=CN1CC2CC2C1=O | true | CCC1CC2CC2C1C | O=C1NCC2CC12 | 125.127 | 29.374 | -0.3789 | 2 | 0 |
28,581 | 4.02974 | 1.10303 | 0.92374 | 1.8171 | 73.6 | -0.2331 | -0.0072 | 0.2259 | 1,250.7566 | 0.124366 | -437.901812 | -437.89376 | -437.892815 | -437.935228 | 28.838 | CC1=NC=C(O1)C1CO1 | Cc1ncc(C2CO2)o1 | false | CC1CCC(C2CC2)C1 | c1ncc(C2CO2)o1 | 125.127 | 29.933 | 1.05432 | 3 | 0 |
120,830 | 2.48874 | 0.93441 | 0.75069 | 3.9484 | 77.56 | -0.2356 | -0.0169 | 0.2188 | 1,547.5602 | 0.167786 | -440.240408 | -440.230205 | -440.229261 | -440.277112 | 35.024 | COCC1CN1CC=O | COCC1CN1CC=O | true | CCCC1CC1CCC | C1CN1 | 129.159 | 33.301 | -0.4841 | 3 | 0 |
23,615 | 2.11449 | 1.15427 | 0.82685 | 2.5514 | 78.64 | -0.2179 | -0.0976 | 0.1203 | 1,390.2225 | 0.133843 | -455.040158 | -455.03074 | -455.029796 | -455.075437 | 33.01 | [O-]N=C(C1C[NH2+]1)C1CO1 | [O-]N=C(C1C[NH2+]1)C1CO1 | true | CCC(C1CC1)C1CC1 | N=C(C1C[NH2+]1)C1CO1 | 128.131 | 31.1224 | -1.7304 | 3 | 1 |
13,283 | 6.66481 | 0.85025 | 0.7994 | 1.3983 | 72.37 | -0.2445 | 0.0775 | 0.322 | 1,476.0829 | 0.175936 | -386.113203 | -386.10406 | -386.103116 | -386.148356 | 31.514 | CCOCC1CCO1 | CCOCC1CCO1 | true | CCCCC1CCC1 | C1COC1 | 116.16 | 30.85 | 0.8118 | 2 | 0 |
128,490 | 1.97016 | 1.79642 | 0.99992 | 3.1247 | 75.79 | -0.2354 | -0.0004 | 0.235 | 1,200.8662 | 0.14539 | -439.081472 | -439.071785 | -439.070841 | -439.116519 | 33.644 | COC1=C(C)ON=C1C | COc1c(C)noc1C | false | CCC1C(C)CCC1C | c1cnoc1 | 127.143 | 32.529 | 1.30004 | 3 | 0 |
118,122 | 3.54075 | 0.74996 | 0.67716 | 1.289 | 86.87 | -0.2244 | 0.0709 | 0.2953 | 1,784.0971 | 0.215184 | -405.518495 | -405.507432 | -405.506488 | -405.555116 | 39.997 | CCCC(O)C1CN1C | CCCC(O)C1CN1C | true | CCCC(C)C1CC1C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
40,216 | 2.94631 | 1.51162 | 1.15691 | 2.9299 | 72.87 | -0.2459 | 0.0121 | 0.258 | 1,070.8149 | 0.148874 | -439.064124 | -439.056244 | -439.0553 | -439.096999 | 29.79 | C1OC11CCN=COC1 | C1=NCCC2(CO1)CO2 | false | C1CCCC2(CC1)CC2 | C1=NCCC2(CO1)CO2 | 127.143 | 32.611 | 0.204 | 3 | 0 |
58,280 | 2.55414 | 1.08103 | 0.9177 | 5.2136 | 78.98 | -0.2396 | 0.0236 | 0.2631 | 1,380.9811 | 0.192572 | -441.513992 | -441.503635 | -441.502691 | -441.549777 | 37.983 | CC(C)[NH+](C)CC([O-])=O | CC(C)[NH+](C)CC(=O)[O-] | false | CC(C)CC(C)C(C)C | 131.175 | 31.8967 | -2.3406 | 2 | 1 | |
11,318 | 4.85717 | 1.58364 | 1.2031 | 2.4836 | 67.47 | -0.2745 | -0.0877 | 0.1869 | 938.4249 | 0.09572 | -398.654344 | -398.647372 | -398.646428 | -398.685906 | 24.883 | CN=C1OC(=O)C=C1 | CN=C1C=CC(=O)O1 | false | CCC1CCC(C)C1 | N=C1C=CC(=O)O1 | 111.1 | 28.591 | 0.1277 | 3 | 0 |
90,642 | 3.84436 | 1.10014 | 1.01854 | 2.8277 | 74.6 | -0.2517 | 0.0165 | 0.2682 | 1,204.0252 | 0.13546 | -417.971252 | -417.962666 | -417.961722 | -418.004161 | 32.362 | CC1OC2C1C2(N)C#N | CC1OC2C1C2(N)C#N | true | CCC1(C)C2CC(C)C21 | C1OC2CC12 | 124.143 | 30.3564 | -0.37542 | 3 | 1 |
90,719 | 4.03666 | 1.11114 | 1.01282 | 1.8826 | 82.42 | -0.254 | 0.0727 | 0.3267 | 1,255.9815 | 0.182325 | -387.046545 | -387.038221 | -387.037277 | -387.079676 | 32.725 | CC1CC2C1CC21CO1 | CC1CC2C1CC21CO1 | true | CC1CC2C1CC21CC1 | C1CC2C1CC21CO1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
12,059 | 4.55055 | 1.61886 | 1.50379 | 2.9867 | 58.3 | -0.2579 | -0.0471 | 0.2108 | 839.5593 | 0.105343 | -419.636223 | -419.629225 | -419.628281 | -419.667422 | 26.35 | OC1(CC2OC12)C=O | O=CC1(O)CC2OC21 | false | CCC1(C)CC2CC21 | C1CC2OC12 | 114.1 | 24.2918 | -0.9125 | 3 | 1 |
51,259 | 4.86029 | 0.90037 | 0.83171 | 2.9654 | 79.13 | -0.2235 | -0.0328 | 0.1907 | 1,375.9641 | 0.147473 | -401.935119 | -401.926926 | -401.925982 | -401.969266 | 30.21 | O=CCC1=CC2CN2C1 | O=CCC1=CC2CN2C1 | true | CCCC1CC2CC2C1 | C1=CC2CN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
120,269 | 3.08396 | 1.06768 | 0.9359 | 2.5848 | 79.16 | -0.2406 | 0.0809 | 0.3215 | 1,358.7941 | 0.180426 | -424.180485 | -424.170961 | -424.170017 | -424.215376 | 34.827 | CCOC1C2OC2C1C | CCOC1C(C)C2OC12 | false | CCCC1C(C)C2CC12 | C1CC2OC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
38,979 | 2.90642 | 1.70429 | 1.24564 | 0.7433 | 78.71 | -0.2436 | 0.0882 | 0.3319 | 1,039.4897 | 0.174112 | -403.117017 | -403.109837 | -403.108893 | -403.148339 | 29.618 | C1C2NC22CCCOC12 | C1COC2CC3NC32C1 | false | C1CCC23CC2CC3C1 | C1COC2CC3NC32C1 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
817 | 5.88512 | 1.90585 | 1.51808 | 0.9192 | 63.6 | -0.2369 | 0.0136 | 0.2505 | 805.7743 | 0.137803 | -325.758431 | -325.751655 | -325.750711 | -325.789148 | 25.597 | ON=C1CCCC1 | ON=C1CCCC1 | true | CCC1CCCC1 | N=C1CCCC1 | 99.133 | 27.6895 | 1.3906 | 2 | 1 |
66,155 | 4.19005 | 0.69818 | 0.68034 | 1.3998 | 86.33 | -0.2526 | 0.0757 | 0.3284 | 1,771.0985 | 0.204594 | -388.263177 | -388.253298 | -388.252353 | -388.298706 | 37.452 | OC1(CCC2CC2)CC1 | OC1(CCC2CC2)CC1 | true | CC1(CCC2CC2)CC1 | C1CC1CCC1CC1 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
28,693 | 3.41518 | 1.06508 | 0.84117 | 0.752 | 77.58 | -0.1802 | 0.0473 | 0.2276 | 1,317.3125 | 0.12368 | -400.747792 | -400.739046 | -400.738102 | -400.781668 | 32.722 | OC1=CC=C(CC#C)N1 | C#CCc1ccc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 121.139 | 34.9945 | 0.896 | 1 | 2 |
48,024 | 5.03098 | 0.65011 | 0.62898 | 2.9816 | 81.47 | -0.2655 | -0.0626 | 0.2029 | 1,744.5973 | 0.135821 | -421.805967 | -421.796912 | -421.795968 | -421.842789 | 30.565 | O=CC#CC1CCOC1 | O=CC#CC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
83,475 | 3.16071 | 1.03918 | 0.94495 | 2.1626 | 68.75 | -0.2442 | -0.0305 | 0.2137 | 1,259.6618 | 0.133866 | -458.913331 | -458.904696 | -458.903752 | -458.9477 | 31.301 | OC1C2OCC12CC=O | O=CCC12COC1C2O | false | CCCC12CCC1C2C | C1OC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
69,203 | 2.78585 | 1.5705 | 1.15718 | 4.0694 | 75.29 | -0.2437 | -0.0563 | 0.1874 | 1,070.9114 | 0.135784 | -421.849877 | -421.842033 | -421.841089 | -421.882065 | 30.232 | CC12CC=CC(=O)C1O2 | CC12CC=CC(=O)C1O2 | true | CC1CCCC2(C)CC12 | O=C1C=CCC2OC12 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
39,349 | 2.68924 | 1.82275 | 1.33158 | 2.4884 | 77.94 | -0.2354 | 0.0755 | 0.3109 | 1,010.7336 | 0.17447 | -403.14093 | -403.133683 | -403.132739 | -403.172608 | 29.364 | C1CC2OCC3NC23C1 | C1CC2OCC3NC32C1 | false | C1CC2CCC3CC23C1 | C1CC2OCC3NC32C1 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
132,329 | 1.98667 | 1.48429 | 0.84956 | 2.2142 | 55.43 | -0.2783 | -0.0784 | 0.1999 | 1,154.8502 | 0.051256 | -557.882306 | -557.874508 | -557.873563 | -557.91583 | 26.304 | FC1=CC(F)=NC(=O)O1 | O=c1nc(F)cc(F)o1 | false | CC1CC(C)CC(C)C1 | O=c1nccco1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
83,150 | 2.17231 | 1.85055 | 1.46794 | 2.5582 | 60.91 | -0.251 | -0.0016 | 0.2494 | 940.1333 | 0.112276 | -494.915657 | -494.907763 | -494.906819 | -494.94785 | 29.815 | OC1C2COC(=O)C12O | O=C1OCC2C(O)C12O | false | CC1CCC2C(C)C12C | O=C1OCC2CC12 | 130.099 | 25.4056 | -1.735 | 4 | 2 |
47,705 | 2.40151 | 1.63598 | 1.15026 | 3.0331 | 68.51 | -0.2552 | -0.0365 | 0.2188 | 1,064.7372 | 0.136228 | -459.012881 | -459.004804 | -459.003859 | -459.046045 | 29.964 | O=C1CCCOC(=O)C1 | O=C1CCCOC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CCCOC(=O)C1 | 128.127 | 29.817 | 0.2826 | 3 | 0 |
97,693 | 2.91854 | 0.79906 | 0.69498 | 4.4098 | 87.83 | -0.2495 | 0.0156 | 0.2651 | 1,684.7948 | 0.146247 | -364.792888 | -364.783117 | -364.782173 | -364.828945 | 34.585 | CCC#CC1(CC1)C#N | CCC#CC1(C#N)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 119.167 | 35.347 | 1.70358 | 1 | 0 |
96,472 | 2.29018 | 1.85108 | 1.32484 | 0.9324 | 74.82 | -0.2224 | 0.0815 | 0.3039 | 1,025.0814 | 0.173254 | -440.248704 | -440.240966 | -440.240021 | -440.280441 | 31.41 | OC1COCCN2CC12 | OC1COCCN2CC12 | true | CC1CCCCC2CC12 | C1CC2CN2CCO1 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
44,163 | 3.86129 | 1.01382 | 0.99436 | 1.9997 | 75.12 | -0.2485 | -0.0314 | 0.2171 | 1,221.4925 | 0.12279 | -400.677058 | -400.6689 | -400.667956 | -400.710484 | 30.654 | O=C1CN2C(CC#C)C12 | C#CCC1C2C(=O)CN12 | false | CCCC1C2CC(C)C12 | O=C1CN2CC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
31,074 | 2.40801 | 1.3397 | 0.87496 | 1.507 | 82.01 | -0.1842 | 0.0277 | 0.2119 | 1,345.8869 | 0.157267 | -423.058243 | -423.0484 | -423.047456 | -423.093535 | 34.655 | COC1=C(C)OC(C)=C1 | COc1cc(C)oc1C | false | CCC1CC(C)CC1C | c1ccoc1 | 126.155 | 34.734 | 1.90504 | 2 | 0 |
104,494 | 2.29753 | 1.70189 | 1.18353 | 1.5492 | 69.73 | -0.237 | -0.0318 | 0.2052 | 1,060.9492 | 0.133544 | -458.906772 | -458.898194 | -458.89725 | -458.940064 | 31.139 | COC1(C=O)C2COC12 | COC1(C=O)C2COC21 | false | CCC1(CC)C2CCC21 | C1OC2CC12 | 128.127 | 29.034 | -0.4009 | 3 | 0 |
91,669 | 3.20172 | 1.2296 | 1.09425 | 0.8651 | 88.89 | -0.2475 | 0.0546 | 0.3021 | 1,206.9144 | 0.183612 | -349.917471 | -349.909222 | -349.908277 | -349.949801 | 33.469 | CC1CC2CC1C2C#C | C#CC1C2CC(C)C1C2 | false | CCC1C2CC(C)C1C2 | C1CC2CC1C2 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
127,558 | 4.56666 | 1.10024 | 0.93352 | 1.4562 | 77.32 | -0.2165 | 0.0046 | 0.2211 | 1,253.4536 | 0.137675 | -414.161046 | -414.152823 | -414.151878 | -414.195369 | 29.147 | CN1N=CC(=N1)N1CC1 | Cn1ncc(N2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1n[nH]nc1N1CC1 | 124.147 | 33.216 | -0.3649 | 4 | 0 |
80,157 | 2.45792 | 1.60938 | 1.36712 | 4.5145 | 74.93 | -0.2347 | -0.0582 | 0.1765 | 1,015.1317 | 0.1375 | -418.028716 | -418.020799 | -418.019855 | -418.061075 | 30.455 | CC1C2NC(=N)C(=O)C12 | CC1C2NC(=N)C(=O)C12 | true | CC1CC2C(C)C2C1C | N=C1NC2CC2C1=O | 124.143 | 32.3114 | -0.22953 | 2 | 2 |
8,998 | 6.35056 | 0.97243 | 0.88647 | 4.638 | 61.66 | -0.2455 | -0.0818 | 0.1637 | 1,214.2123 | 0.104689 | -415.869328 | -415.860662 | -415.859718 | -415.903652 | 29.002 | N=C(NCC=O)C=O | N=C(C=O)NCC=O | false | CCCCC(C)CC | 114.104 | 27.8574 | -1.04893 | 3 | 2 | |
23,655 | 4.06891 | 1.95087 | 1.32943 | 1.7946 | 57.07 | -0.2838 | -0.0597 | 0.2241 | 837.1656 | 0.084638 | -418.874186 | -418.867593 | -418.866649 | -418.906518 | 22.857 | CC1=NC=NC(F)=N1 | Cc1ncnc(F)n1 | false | CC1CCCC(C)C1 | c1ncncn1 | 113.095 | 24.522 | 0.31912 | 3 | 0 |
4,255 | 3.98213 | 2.10754 | 1.37815 | 5.1549 | 56.12 | -0.2746 | -0.066 | 0.2086 | 798.0616 | 0.072733 | -434.584033 | -434.577783 | -434.576839 | -434.615035 | 22.617 | N=C1OC=CC(=O)O1 | N=c1occc(=O)o1 | false | CC1CCCC(C)C1 | N=c1occc(=O)o1 | 113.072 | 23.0987 | -0.28773 | 4 | 1 |
126,355 | 2.99772 | 1.34268 | 0.94084 | 2.497 | 72.74 | -0.2693 | -0.1099 | 0.1594 | 1,197.2353 | 0.110599 | -450.084099 | -450.075666 | -450.074722 | -450.118329 | 29.973 | CCC1=NC(=N)ON=N1 | CCc1nnoc(=N)n1 | false | CCC1CCCC(C)C1 | N=c1ncnno1 | 126.119 | 27.3257 | -0.49353 | 5 | 1 |
96,164 | 2.47191 | 1.38251 | 0.97293 | 1.529 | 85.02 | -0.2581 | 0.0775 | 0.3355 | 1,270.8707 | 0.208497 | -388.29508 | -388.28662 | -388.285676 | -388.327596 | 34.54 | OC1CCCC2CC2C1 | OC1CCCC2CC2C1 | true | CC1CCCC2CC2C1 | C1CCC2CC2CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
62,185 | 5.23995 | 0.62597 | 0.57717 | 3.8965 | 79.98 | -0.2734 | 0.0049 | 0.2783 | 1,841.1984 | 0.144377 | -401.914465 | -401.90414 | -401.903196 | -401.950902 | 35.722 | CC(COCC#N)C#C | C#CC(C)COCC#N | false | CCCCCC(C)CC | 123.155 | 34.429 | 0.79588 | 2 | 0 | |
45,899 | 2.24004 | 1.98073 | 1.21132 | 3.2568 | 71.36 | -0.249 | -0.0431 | 0.2059 | 997.0082 | 0.126316 | -434.051148 | -434.043609 | -434.042664 | -434.083382 | 28.495 | O=C1CN=CNC=NC1 | O=C1CN=CNC=NC1 | true | CC1CCCCCCC1 | O=C1CN=CNC=NC1 | 125.131 | 34.8607 | -0.7847 | 4 | 1 |
101,164 | 2.29237 | 1.06709 | 0.87302 | 1.1955 | 89.05 | -0.2431 | 0.0587 | 0.3018 | 1,496.8475 | 0.226677 | -389.483252 | -389.471967 | -389.471023 | -389.519681 | 41.504 | CCC(C)C1C(C)C1O | CCC(C)C1C(C)C1O | true | CCC(C)C1C(C)C1C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
5,080 | 3.36684 | 1.93561 | 1.24666 | 0.6467 | 67.9 | -0.1784 | 0.0582 | 0.2366 | 947.4946 | 0.130515 | -379.950545 | -379.941701 | -379.940757 | -379.983819 | 31.552 | CC1=CNC(N)=C1O | Cc1c[nH]c(N)c1O | false | CC1CCC(C)C1C | c1cc[nH]c1 | 112.132 | 31.6069 | 0.61092 | 2 | 3 |
92,742 | 2.47304 | 1.53536 | 1.13306 | 3.1982 | 71.4 | -0.2334 | -0.0071 | 0.2264 | 1,092.018 | 0.139226 | -451.3761 | -451.367766 | -451.366822 | -451.408852 | 31.984 | NC1CN=C(N)NC1=O | NC1=NCC(N)C(=O)N1 | false | CC1CCC(C)C(C)C1 | O=C1CCN=CN1 | 128.135 | 32.6075 | -2.2418 | 4 | 3 |
8,419 | 3.40021 | 1.77584 | 1.49464 | 1.6442 | 78.12 | -0.2218 | 0.0751 | 0.2969 | 964.1598 | 0.188186 | -329.086508 | -329.078027 | -329.077083 | -329.118567 | 33.144 | CC1C2N1CC2(C)C | CC1C2N1CC2(C)C | true | CC1C2CC(C)(C)C12 | C1CN2CC12 | 111.188 | 33.737 | 1.0989 | 1 | 0 |
106,392 | 3.24609 | 1.44482 | 1.25312 | 0.7481 | 78.22 | -0.2285 | 0.0754 | 0.3039 | 1,063.1067 | 0.172787 | -403.085305 | -403.077673 | -403.076729 | -403.117221 | 31.118 | OCC12CC(C1)C1CN21 | OCC12CC(C1)C1CN12 | false | CCC12CC(C1)C1CC12 | C1C2CC1N1CC21 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
91,639 | 2.81982 | 1.72034 | 1.50244 | 1.9345 | 76.51 | -0.2242 | 0.0772 | 0.3014 | 962.7784 | 0.175126 | -403.131801 | -403.124824 | -403.12388 | -403.162733 | 29.734 | OC1CC2CC1C1NC21 | OC1CC2CC1C1NC21 | true | CC1CC2CC1C1CC21 | C1CC2CC1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
24,666 | 4.4473 | 1.13962 | 0.9652 | 3.1951 | 78.56 | -0.2514 | -0.0267 | 0.2247 | 1,187.404 | 0.12685 | -400.781178 | -400.774085 | -400.773141 | -400.813311 | 26.857 | C1OC1C1=CN=CC=C1 | c1cncc(C2CO2)c1 | false | C1CCC(C2CC2)CC1 | c1cncc(C2CO2)c1 | 121.139 | 32.93 | 1.1529 | 2 | 0 |
45,832 | 2.65185 | 1.62369 | 1.10579 | 3.1925 | 82.37 | -0.2243 | -0.0575 | 0.1668 | 1,071.151 | 0.126502 | -400.783963 | -400.776385 | -400.775441 | -400.816219 | 28.965 | O=C1NC=CC=CC=C1 | O=C1C=CC=CC=CN1 | false | CC1CCCCCCC1 | O=C1C=CC=CC=CN1 | 121.139 | 35.5627 | 0.7423 | 1 | 1 |
28,848 | 3.1066 | 1.57003 | 1.2346 | 6.6834 | 68.75 | -0.2476 | -0.082 | 0.1656 | 969.7979 | 0.091011 | -448.963936 | -448.956611 | -448.955666 | -448.995702 | 27.294 | NC1=NC=NC(=O)N=C1 | Nc1cnc(=O)ncn1 | false | CC1CCCC(C)CC1 | O=c1nccncn1 | 124.103 | 30.5094 | -1.186 | 5 | 1 |
29,811 | 2.52548 | 1.31347 | 0.87351 | 4.667 | 86.61 | -0.2194 | -0.0402 | 0.1791 | 1,313.137 | 0.147246 | -402.006743 | -401.997504 | -401.996559 | -402.041343 | 32.646 | CN1C=C(C)C=C1C=O | Cc1cc(C=O)n(C)c1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 123.155 | 35.5375 | 1.14602 | 2 | 0 |
91,581 | 2.79276 | 1.1718 | 0.97039 | 2.734 | 79.9 | -0.2303 | -0.0268 | 0.2035 | 1,272.447 | 0.169599 | -403.116643 | -403.107495 | -403.106551 | -403.151336 | 33.771 | CC1CC2NC12CC=O | CC1CC2NC12CC=O | true | CCCC12CC1CC2C | C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
133,736 | 2.12328 | 1.33751 | 0.98693 | 3.5937 | 58.34 | -0.3374 | 0.015 | 0.3524 | 1,187.5967 | 0.107917 | -548.339001 | -548.329827 | -548.328883 | -548.373765 | 31.995 | CCC(C#N)C(F)(F)F | CCC(C#N)C(F)(F)F | true | CCC(CC)C(C)(C)C | 137.104 | 25.449 | 2.09848 | 1 | 0 | |
10,159 | 2.54994 | 1.29502 | 0.90234 | 2.4939 | 62.9 | -0.2797 | -0.0535 | 0.2261 | 1,208.0351 | 0.116433 | -399.810058 | -399.800915 | -399.79997 | -399.84512 | 30.252 | OCCC(C=O)C#N | N#CC(C=O)CCO | false | CCCC(CC)CC | 113.116 | 26.8698 | -0.29252 | 3 | 1 | |
82,997 | 3.77813 | 1.60729 | 1.49148 | 2.0043 | 65.7 | -0.2524 | 0.0788 | 0.3312 | 905.2936 | 0.139211 | -458.944026 | -458.937758 | -458.936814 | -458.974416 | 26.371 | OC1C2OC3OCC2C13 | OC1C2OC3OCC2C31 | false | CC1C2CC3CCC2C31 | C1OC2OC3CC2C13 | 128.127 | 27.5998 | -0.6516 | 3 | 1 |
116,590 | 3.9526 | 0.93572 | 0.79225 | 3.2041 | 73.42 | -0.2639 | 0.0009 | 0.2648 | 1,435.8637 | 0.136143 | -455.209122 | -455.200146 | -455.199202 | -455.244428 | 31.334 | CCN=C1CNC(=O)O1 | CCN=C1CNC(=O)O1 | true | CCCC1CCC(C)C1 | N=C1CNC(=O)O1 | 128.131 | 32.4597 | 0.1446 | 3 | 1 |
77,233 | 3.24832 | 1.05853 | 0.89496 | 2.1557 | 73.29 | -0.2405 | -0.0409 | 0.1996 | 1,294.1866 | 0.145338 | -439.079107 | -439.06977 | -439.068826 | -439.114283 | 32.715 | CC1C(NC1C=O)C=O | CC1C(C=O)NC1C=O | false | CCC1CC(CC)C1C | C1CNC1 | 127.143 | 32.0037 | -0.6393 | 3 | 1 |
808 | 3.31007 | 1.92301 | 1.3919 | 0.6108 | 67.1 | -0.2392 | 0.0153 | 0.2545 | 933.3907 | 0.158157 | -326.949535 | -326.940745 | -326.939801 | -326.982785 | 31.175 | CCC(CC)=NO | CCC(CC)=NO | true | CCC(CC)CC | 101.149 | 29.8035 | 1.6366 | 2 | 1 | |
23,445 | 3.57488 | 1.16829 | 1.04347 | 1.5603 | 75.59 | -0.2426 | 0.0022 | 0.2447 | 1,176.635 | 0.148508 | -439.035545 | -439.027681 | -439.026737 | -439.068382 | 30.16 | ON=C1CC2COCC12 | ON=C1CC2COCC12 | true | CCC1CC2CCCC12 | N=C1CC2COCC12 | 127.143 | 31.6375 | 0.4829 | 3 | 1 |
108,949 | 3.50511 | 1.04088 | 1.02091 | 1.7787 | 84.39 | -0.2187 | 0.0146 | 0.2333 | 1,305.4964 | 0.18297 | -387.091 | -387.082181 | -387.081237 | -387.124526 | 34.19 | CCC1=CC2C(O)C2C1 | CCC1=CC2C(O)C2C1 | true | CCC1CC2C(C)C2C1 | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
113,694 | 2.78853 | 0.93076 | 0.85188 | 1.8474 | 65.93 | -0.2745 | -0.0464 | 0.2281 | 1,392.892 | 0.132917 | -496.075229 | -496.065674 | -496.06473 | -496.110735 | 33.598 | OCC1OC1C(=O)CO | O=C(CO)C1OC1CO | false | CCC(C)C1CC1CC | C1CO1 | 132.115 | 27.8396 | -1.6925 | 4 | 2 |
90,478 | 2.33668 | 1.82359 | 1.39799 | 2.9556 | 72.43 | -0.2356 | -0.0506 | 0.185 | 980.0134 | 0.148837 | -439.06986 | -439.062138 | -439.061194 | -439.101889 | 30.194 | OC1CC2C(C=O)N2C1 | O=CC1C2CC(O)CN12 | false | CCC1C2CC(C)CC12 | C1CC2CN2C1 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
34,266 | 4.17825 | 1.34568 | 1.22715 | 5.0958 | 73.44 | -0.2502 | -0.0023 | 0.2479 | 1,018.6884 | 0.126272 | -400.730032 | -400.723205 | -400.722261 | -400.761247 | 27.04 | N#CC12OC3CCC1C23 | N#CC12OC3CCC1C32 | false | CCC12CC3CCC1C32 | C1CC2C3OC1C23 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
132,490 | 3.05704 | 1.29838 | 0.91646 | 1.8919 | 75.76 | -0.2127 | -0.005 | 0.2076 | 1,195.4513 | 0.123818 | -445.92758 | -445.919468 | -445.918523 | -445.960313 | 30.842 | CC1=CC(O)=CC=C1F | Cc1cc(O)ccc1F | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 126.13 | 32.8018 | 1.83972 | 1 | 1 |
91,390 | 2.26995 | 1.74985 | 1.4708 | 3.2174 | 76.65 | -0.2372 | 0.0576 | 0.2948 | 1,016.5937 | 0.185123 | -424.231475 | -424.223654 | -424.222709 | -424.263259 | 32.441 | OC1CC2CC(O)CC12 | OC1CC2CC(O)C2C1 | false | CC1CC2CC(C)C2C1 | C1CC2CCC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
117,514 | 2.3329 | 1.04306 | 0.80349 | 2.7779 | 77.6 | -0.2469 | -0.0426 | 0.2043 | 1,487.8421 | 0.156563 | -419.230785 | -419.220137 | -419.219193 | -419.267452 | 36.505 | CCNC(C#N)C(C)=O | CCNC(C#N)C(C)=O | true | CCCC(CC)C(C)C | 126.159 | 33.7587 | 0.07708 | 3 | 1 | |
118,754 | 3.27782 | 0.80387 | 0.74703 | 1.3081 | 89.73 | -0.2506 | 0.0722 | 0.3228 | 1,706.5539 | 0.22697 | -389.495241 | -389.484488 | -389.483544 | -389.53109 | 40.516 | CCCC1(O)CC(C)C1 | CCCC1(O)CC(C)C1 | true | CCCC1(C)CC(C)C1 | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
122,530 | 4.79527 | 0.57048 | 0.54342 | 2.1223 | 84.71 | -0.2485 | 0.0766 | 0.325 | 2,105.632 | 0.203612 | -425.396884 | -425.385921 | -425.384977 | -425.434272 | 38.49 | CCOCC1CC1CO | CCOCC1CC1CO | true | CCCCC1CC1CC | C1CC1 | 130.187 | 35.1758 | 0.6513 | 2 | 1 |
50,469 | 4.39677 | 0.94577 | 0.81885 | 2.5024 | 69.96 | -0.268 | -0.045 | 0.223 | 1,334.31 | 0.135867 | -459.012496 | -459.004046 | -459.003102 | -459.046769 | 30.088 | O=CC1CCC(=O)OC1 | O=CC1CCC(=O)OC1 | true | CCC1CCC(C)CC1 | O=C1CCCCO1 | 128.127 | 29.747 | 0.1385 | 3 | 0 |
90,821 | 3.36295 | 1.77832 | 1.59466 | 1.5233 | 76.46 | -0.2319 | 0.0927 | 0.3246 | 914.4277 | 0.161615 | -385.848236 | -385.841584 | -385.84064 | -385.878988 | 28.029 | CC1OC2C3C4C3C1C24 | CC1OC2C3C1C1C2C31 | false | CC1CC2C3C1C1C2C31 | C1OC2C3C1C1C2C31 | 122.167 | 31.785 | 0.8955 | 1 | 0 |
115,568 | 2.28893 | 1.12337 | 1.06835 | 2.8652 | 79.17 | -0.2492 | -0.029 | 0.2202 | 1,309.878 | 0.179534 | -424.22886 | -424.218605 | -424.217661 | -424.264647 | 36.941 | CCC1CCC1(O)C=O | CCC1CCC1(O)C=O | true | CCC1CCC1(C)CC | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
75,948 | 2.22384 | 1.88529 | 1.07006 | 2.5029 | 75.14 | -0.2278 | -0.0008 | 0.227 | 1,105.1318 | 0.149888 | -435.327072 | -435.318583 | -435.317639 | -435.360043 | 32.107 | CN1C(=O)CCN=C1N | CN1C(=O)CCN=C1N | true | CC1CCCC(C)C1C | O=C1CCN=CN1 | 127.147 | 33.8764 | -0.8368 | 3 | 1 |
104,570 | 3.12606 | 1.16957 | 1.00733 | 0.9698 | 67.43 | -0.2665 | -0.0609 | 0.2056 | 1,178.9018 | 0.122485 | -475.023038 | -475.014392 | -475.013447 | -475.056774 | 31.451 | OCC1(CC(=N)O1)C=O | N=C1CC(C=O)(CO)O1 | false | CCC1(CC)CC(C)C1 | N=C1CCO1 | 129.115 | 29.3095 | -0.68603 | 4 | 2 |
39,379 | 2.38938 | 1.69393 | 1.10001 | 2.2028 | 80.68 | -0.2268 | 0.038 | 0.2648 | 1,123.8262 | 0.173619 | -403.132466 | -403.124618 | -403.123674 | -403.164747 | 30.994 | C1C2CCN=COCC12 | C1=NCCC2CC2CO1 | false | C1CCCC2CC2CC1 | C1=NCCC2CC2CO1 | 125.171 | 35.525 | 1.0711 | 2 | 0 |
39,006 | 3.11587 | 1.76032 | 1.29494 | 0.1671 | 87.45 | -0.2063 | 0.0214 | 0.2276 | 1,007.3544 | 0.162009 | -348.761295 | -348.754459 | -348.753515 | -348.792052 | 28.953 | C1C2CC=C3CC=CC123 | C1=CC23CC2CC=C3C1 | false | C1CC2CCC3CC23C1 | C1=CC23CC2CC=C3C1 | 118.179 | 36.997 | 2.2827 | 0 | 0 |
105,175 | 2.09629 | 1.02315 | 0.79181 | 0.2412 | 96.85 | -0.222 | 0.063 | 0.2851 | 1,607.1361 | 0.202995 | -351.133037 | -351.121742 | -351.120798 | -351.170506 | 40.151 | CCC1(CC1C)C#CC | CC#CC1(CC)CC1C | false | CCCC1(CC)CC1C | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
6,872 | 2.91004 | 1.68382 | 1.47596 | 3.747 | 66.26 | -0.2557 | 0.0259 | 0.2816 | 922.6749 | 0.129295 | -379.915369 | -379.906631 | -379.905687 | -379.948115 | 31.937 | CC1(N)C(O)C1C#N | CC1(N)C(O)C1C#N | true | CCC1C(C)C1(C)C | C1CC1 | 112.132 | 27.7022 | -0.78192 | 3 | 2 |
18,093 | 3.74651 | 2.20495 | 1.6527 | 0.1447 | 76.91 | -0.2352 | 0.0284 | 0.2636 | 823.9441 | 0.157143 | -310.696154 | -310.689815 | -310.688871 | -310.726622 | 25.679 | C1C=CC2CC=CC12 | C1=CC2CC=CC2C1 | false | C1CC2CCCC2C1 | C1=CC2CC=CC2C1 | 106.168 | 34.494 | 2.1386 | 0 | 0 |
55,438 | 3.11103 | 0.81558 | 0.72658 | 0.8155 | 70.62 | -0.1766 | 0.0447 | 0.2214 | 1,550.8523 | 0.135534 | -455.209924 | -455.199926 | -455.198982 | -455.248215 | 33.299 | [O-]C(=O)C1CCNC1=[NH2+] | [NH2+]=C1NCCC1C(=O)[O-] | false | CC(C)C1CCCC1C | [NH2+]=C1CCCN1 | 128.131 | 28.0491 | -3.4966 | 2 | 2 |
109,068 | 4.01938 | 1.3192 | 1.18965 | 3.477 | 71.82 | -0.2534 | -0.0083 | 0.245 | 1,057.4099 | 0.137554 | -417.96212 | -417.954913 | -417.953968 | -417.993869 | 28.204 | OCC1=NC2CC3C2N13 | OCC1=NC2CC3C2N13 | true | CCC1CC2CC3C1C23 | C1=NC2CC3C2N13 | 124.143 | 32.3408 | -0.7841 | 3 | 1 |
36,456 | 3.60663 | 1.00675 | 0.86885 | 5.6367 | 76.83 | -0.2613 | 0.0319 | 0.2933 | 1,332.9611 | 0.147215 | -401.926555 | -401.917941 | -401.916997 | -401.960622 | 31.483 | N#CCC1OCC11CC1 | N#CCC1OCC12CC2 | false | CCCC1CCC12CC2 | C1CC12COC2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
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