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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
92,356 | 2.1287 | 1.81316 | 1.47136 | 1.309 | 83.82 | -0.2571 | 0.0742 | 0.3313 | 1,058.1263 | 0.208336 | -388.320635 | -388.312269 | -388.311325 | -388.352853 | 34.437 | CC12CCC(CC1O)C2 | CC12CCC(CC1O)C2 | true | CC1CC2CCC1(C)C2 | C1CC2CCC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
55,340 | 2.79133 | 1.23613 | 0.95252 | 5.9986 | 74.7 | -0.2389 | -0.0303 | 0.2087 | 1,250.5276 | 0.145957 | -439.113282 | -439.103831 | -439.102886 | -439.14892 | 32.513 | CC(=O)C1CCN1C=O | CC(=O)C1CCN1C=O | true | CCC1CCC1C(C)C | C1CNC1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
109,103 | 3.32001 | 1.17622 | 0.87792 | 4.5321 | 69.78 | -0.2323 | -0.0912 | 0.1411 | 1,235.844 | 0.111373 | -457.797618 | -457.789104 | -457.78816 | -457.831427 | 30.23 | OCC1=CCC(=O)C1=O | O=C1CC=C(CO)C1=O | false | CCC1CCC(C)C1C | O=C1C=CCC1=O | 126.111 | 29.7998 | -0.553 | 3 | 1 |
98,690 | 3.44644 | 0.93105 | 0.86443 | 4.2961 | 78.74 | -0.2479 | 0.0126 | 0.2605 | 1,454.9955 | 0.168016 | -440.307122 | -440.296613 | -440.295669 | -440.343069 | 37.236 | CNC(=O)C1OC1(C)C | CNC(=O)C1OC1(C)C | true | CCC(C)C1CC1(C)C | C1CO1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
49,265 | 2.82629 | 1.3522 | 0.91999 | 6.2404 | 76.41 | -0.2043 | -0.0417 | 0.1626 | 1,180.6855 | 0.114124 | -454.007647 | -453.999508 | -453.998563 | -454.041718 | 29.248 | O=CC1=CNCC(=O)N1 | O=CC1=CNCC(=O)N1 | true | CCC1CCCC(C)C1 | O=C1CNC=CN1 | 126.115 | 30.2924 | -1.2539 | 3 | 2 |
34,586 | 4.52245 | 1.00349 | 0.88346 | 1.7266 | 84.48 | -0.2314 | -0.0203 | 0.2112 | 1,297.749 | 0.134858 | -384.654312 | -384.646181 | -384.645237 | -384.687266 | 31.288 | C#CC1=CCC2(CO2)C1 | C#CC1=CCC2(CO2)C1 | true | CCC1CCC2(CC2)C1 | C1=CCC2(C1)CO2 | 120.151 | 34.833 | 1.1088 | 1 | 0 |
83,128 | 2.11922 | 1.82243 | 1.41724 | 2.6575 | 68.25 | -0.2463 | -0.0245 | 0.2218 | 994.1779 | 0.134337 | -458.9616 | -458.952973 | -458.952029 | -458.994888 | 31.799 | CC12C(O)C1OCC2=O | CC12C(=O)COC1C2O | false | CC1CCC2C(C)C12C | O=C1COC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
86,419 | 2.17031 | 1.91753 | 1.45343 | 2.7007 | 69.3 | -0.2496 | 0.0551 | 0.3048 | 978.0899 | 0.161408 | -460.148364 | -460.140779 | -460.139835 | -460.180072 | 30.994 | OC1CC(O)C2CC1O2 | OC1CC(O)C2CC1O2 | true | CC1CC(C)C2CC1C2 | C1CC2CC(C1)O2 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
73,486 | 2.43556 | 2.12309 | 1.54579 | 1.2915 | 80.29 | -0.2515 | 0.0763 | 0.3277 | 948.914 | 0.186272 | -387.092819 | -387.085816 | -387.084871 | -387.123538 | 30.419 | OC12CCC3CC1CC23 | OC12CCC3CC1CC32 | false | CC12CCC3CC1CC32 | C1CC2C3CC1C2C3 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
58,544 | 2.1029 | 1.45539 | 1.41396 | 3.3014 | 70.4 | -0.2692 | 0.0077 | 0.2769 | 1,086.5531 | 0.157575 | -460.193811 | -460.184326 | -460.183382 | -460.227888 | 34.972 | CC(O)C1(C)COC1=O | CC(O)C1(C)COC1=O | true | CC(C)C1(C)CCC1C | O=C1CCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
86,380 | 2.51 | 1.44579 | 1.08738 | 1.7716 | 85.07 | -0.2494 | 0.0853 | 0.3347 | 1,237.1134 | 0.205116 | -388.309198 | -388.299702 | -388.298758 | -388.342833 | 36.747 | CC1CC(C)C2(C)OC12 | CC1CC(C)C2(C)OC12 | true | CC1CC(C)C2(C)CC12 | C1CC2OC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
41,462 | 3.34465 | 1.7302 | 1.34083 | 4.5112 | 72.75 | -0.2249 | 0.0147 | 0.2396 | 956.9953 | 0.138597 | -417.950485 | -417.943642 | -417.942697 | -417.9816 | 27.384 | C1NC23CCN=C2OC13 | C1CC23NCC2OC3=N1 | false | C1CC2CC3CCC23C1 | C1CC23NCC2OC3=N1 | 124.143 | 32.5257 | -0.4706 | 3 | 1 |
95,082 | 2.2129 | 1.9149 | 1.28036 | 1.2128 | 85.08 | -0.2431 | 0.0827 | 0.3258 | 1,094.5373 | 0.206936 | -388.293209 | -388.284723 | -388.283779 | -388.32551 | 34.607 | CC1OCC2CC1(C)C2 | CC1OCC2CC1(C)C2 | true | CC1CCC2CC1(C)C2 | C1OCC2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
77,275 | 2.52618 | 1.21684 | 1.07654 | 2.8597 | 73.5 | -0.2507 | 0.0183 | 0.269 | 1,181.008 | 0.121441 | -437.815731 | -437.806484 | -437.80554 | -437.85019 | 33.285 | OC1C(OC=N)C1C#C | C#CC1C(O)C1OC=N | false | CCCC1C(C)C1CC | C1CC1 | 125.127 | 31.9865 | -0.39743 | 3 | 2 |
74,910 | 3.0321 | 1.52475 | 1.22868 | 1.8424 | 84.03 | -0.2042 | 0.0125 | 0.2167 | 1,100.8954 | 0.17161 | -365.989062 | -365.98101 | -365.980065 | -366.021154 | 32.028 | CC1=CC2CC3(C)C1N23 | CC1=CC2CC3(C)C1N23 | true | CC1CC2CC3(C)C1C23 | C1=CC2C3CC1N23 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
102,696 | 2.29441 | 0.87809 | 0.67363 | 5.409 | 80.96 | -0.2367 | 0.0457 | 0.2825 | 1,699.0733 | 0.193042 | -441.513018 | -441.502071 | -441.501127 | -441.550454 | 38.375 | CCC(CO)CNC=O | CCC(CO)CNC=O | true | CCCCC(CC)CC | 131.175 | 34.9335 | -0.2491 | 2 | 2 | |
116,989 | 4.69308 | 0.61741 | 0.54936 | 0.8718 | 93.68 | -0.2558 | -0.0571 | 0.1987 | 1,948.3512 | 0.121541 | -400.70228 | -400.692461 | -400.691517 | -400.737856 | 34.464 | CCOC(=N)C#CC#C | C#CC#CC(=N)OCC | false | CCCCC(C)CCC | 121.139 | 35.9617 | 0.63677 | 2 | 1 | |
107,246 | 2.80041 | 1.4129 | 1.09711 | 1.8968 | 85.76 | -0.1975 | 0.0763 | 0.2738 | 1,206.2531 | 0.193535 | -367.138174 | -367.129149 | -367.128205 | -367.171521 | 35.561 | CCC12NC1C1CC21C | CCC12NC1C1CC12C | false | CCC12CC1C1CC12C | C1C2C1C1NC21 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
75,780 | 2.88845 | 1.26811 | 1.12325 | 1.5339 | 68.19 | -0.2562 | -0.0402 | 0.216 | 1,101.122 | 0.108604 | -457.721556 | -457.71246 | -457.711516 | -457.755221 | 33.563 | OC1C(=O)CC1(O)C#C | C#CC1(O)CC(=O)C1O | false | CCC1(C)CC(C)C1C | O=C1CCC1 | 126.111 | 29.4136 | -1.3156 | 3 | 2 |
24,111 | 4.57657 | 0.88175 | 0.83602 | 1.8567 | 86.02 | -0.1938 | 0.0483 | 0.2421 | 1,447.4614 | 0.173046 | -366.037535 | -366.029134 | -366.02819 | -366.071703 | 32.134 | C(C1CC1)C1=CC=CN1 | c1c[nH]c(CC2CC2)c1 | false | C1CCC(CC2CC2)C1 | c1c[nH]c(CC2CC2)c1 | 121.183 | 37.2207 | 1.9672 | 0 | 1 |
90,425 | 2.39809 | 1.58022 | 1.2161 | 3.5538 | 73.37 | -0.2211 | -0.0303 | 0.1908 | 1,080.8341 | 0.146851 | -439.044549 | -439.036014 | -439.035069 | -439.078065 | 31.769 | CN1CC2C(O)C(=O)C12 | CN1CC2C(O)C(=O)C21 | false | CC1CC2C(C)C(C)C12 | O=C1CC2CNC12 | 127.143 | 30.9218 | -1.1398 | 3 | 1 |
2,746 | 4.62071 | 2.47341 | 1.64474 | 5.1696 | 58.79 | -0.251 | -0.0212 | 0.2298 | 720.2547 | 0.102495 | -340.654517 | -340.647928 | -340.646984 | -340.685339 | 22.936 | N=CN1CCC1=O | N=CN1CCC1=O | true | CCC1CCC1C | O=C1CCN1 | 98.105 | 25.1137 | -0.17423 | 2 | 1 |
57,370 | 2.13494 | 1.575 | 1.22236 | 1.3603 | 77.11 | -0.2606 | 0.0176 | 0.2782 | 1,114.8532 | 0.154879 | -422.97612 | -422.966246 | -422.965302 | -423.010063 | 37.75 | CC(C)(O)C1(CO1)C#C | C#CC1(C(C)(C)O)CO1 | false | CCC1(C(C)(C)C)CC1 | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
110,529 | 3.67299 | 1.14037 | 1.08185 | 0.8279 | 74.56 | -0.2283 | 0.0667 | 0.295 | 1,201.9071 | 0.158504 | -422.952465 | -422.944206 | -422.943262 | -422.985329 | 32.15 | CCC1C2C3OC1C23O | CCC1C2OC3C1C23O | false | CCC1C2CC3C1C23C | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
50,080 | 3.33935 | 0.93529 | 0.78881 | 2.5437 | 73.44 | -0.2536 | -0.0337 | 0.2199 | 1,417.2421 | 0.146984 | -439.035578 | -439.02679 | -439.025846 | -439.071094 | 30.804 | O=CC1NC1C1COC1 | O=CC1NC1C1COC1 | true | CCC1CC1C1CCC1 | C1OCC1C1CN1 | 127.143 | 31.0847 | -0.8279 | 3 | 1 |
22,330 | 3.50466 | 1.20624 | 0.90239 | 5.5614 | 77.99 | -0.223 | -0.0541 | 0.1688 | 1,197.1426 | 0.112371 | -453.952518 | -453.943997 | -453.943052 | -453.985843 | 31.651 | NC1=CC(=O)CC1=NO | NC1=CC(=O)CC1=NO | true | CCC1CC(C)CC1C | N=C1C=CC(=O)C1 | 126.115 | 31.1159 | -0.368 | 4 | 2 |
106,845 | 2.77861 | 1.23023 | 1.02242 | 3.1242 | 78.41 | -0.2573 | 0.0099 | 0.2672 | 1,221.3905 | 0.146999 | -401.930427 | -401.921678 | -401.920734 | -401.964167 | 32.298 | CCC12CC1(CO2)C#N | CCC12CC1(C#N)CO2 | false | CCC12CCC1(CC)C2 | C1OC2CC12 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
94,866 | 2.88442 | 1.7009 | 1.34764 | 1.2471 | 79.31 | -0.2233 | 0.0644 | 0.2877 | 1,015.9817 | 0.173064 | -403.038551 | -403.031163 | -403.030219 | -403.070027 | 30.211 | CC1OCC23CN(C2)C13 | CC1OCC23CN(C2)C13 | true | CC1CCC23CC(C2)C13 | C1OCC23CN(C2)C13 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
12,986 | 2.73869 | 2.53954 | 1.56662 | 3.1996 | 68 | -0.2283 | -0.0136 | 0.2147 | 845.6073 | 0.143019 | -363.877794 | -363.870427 | -363.869483 | -363.909189 | 28.185 | CC12NC1CCC2=O | CC12NC1CCC2=O | true | CC1CCC2CC12C | O=C1CCC2NC12 | 111.144 | 29.5697 | 0.0798 | 2 | 1 |
34,867 | 2.64355 | 1.64135 | 1.49186 | 4.3705 | 71.83 | -0.2493 | 0.0188 | 0.2681 | 953.1086 | 0.139268 | -417.987261 | -417.980092 | -417.979148 | -418.018853 | 27.911 | N#CC1C2COCC1N2 | N#CC1C2COCC1N2 | true | CCC1C2CCCC1C2 | C1OCC2CC1N2 | 124.143 | 30.6337 | -0.50322 | 3 | 1 |
24,265 | 3.94532 | 1.56511 | 1.21697 | 2.2464 | 74.93 | -0.1978 | 0.0295 | 0.2273 | 984.0335 | 0.127756 | -400.763489 | -400.757027 | -400.756083 | -400.794118 | 26.55 | C1C2OC2C2=C1C=CN2 | c1cc2c([nH]1)C1OC1C2 | false | C1CC2CC3CC3C2C1 | c1cc2c([nH]1)C1OC1C2 | 121.139 | 32.1107 | 1.0107 | 1 | 1 |
16,913 | 3.67284 | 1.78616 | 1.38106 | 2.3716 | 70.55 | -0.2171 | 0.0712 | 0.2882 | 929.5826 | 0.1676 | -365.039465 | -365.032102 | -365.031158 | -365.07083 | 29.073 | OC1CCC2CN2C1 | OC1CCC2CN2C1 | true | CC1CCC2CC2C1 | C1CCN2CC2C1 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
33,909 | 4.05742 | 1.30329 | 1.18988 | 5.2058 | 74.07 | -0.247 | -0.0054 | 0.2416 | 1,040.9694 | 0.126149 | -396.851294 | -396.844218 | -396.843274 | -396.882715 | 27.957 | N#CC12CN1C1CNC21 | N#CC12CN1C1CNC12 | false | CCC12CC1C1CCC12 | C1NC2C1N1CC21 | 121.143 | 30.6287 | -1.08162 | 3 | 1 |
49,853 | 3.3586 | 1.1679 | 0.95398 | 2.2582 | 73.33 | -0.2449 | -0.0344 | 0.2105 | 1,197.3768 | 0.135966 | -421.854405 | -421.846531 | -421.845587 | -421.887471 | 29.595 | O=CC1CC(=O)C2CC12 | O=CC1CC(=O)C2CC12 | true | CCC1CC(C)C2CC12 | O=C1CCC2CC12 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
78,966 | 2.5728 | 2.11715 | 1.56886 | 1.3162 | 65.73 | -0.228 | 0.0659 | 0.2938 | 867.0284 | 0.124794 | -437.78702 | -437.780082 | -437.779138 | -437.817941 | 28.216 | OC1C2C3C4N3C2C14O | OC1C2C3C4N3C2C14O | true | CC1C2C3C4C3C1(C)C24 | C1C2C3C1C1C2N31 | 125.127 | 27.6496 | -1.8432 | 3 | 2 |
52,587 | 2.50542 | 1.00709 | 0.79363 | 1.5845 | 82.76 | -0.2495 | 0.0337 | 0.2831 | 1,479.4582 | 0.132209 | -384.59825 | -384.588184 | -384.58724 | -384.63536 | 34.692 | CC#CC(C#C)C1CO1 | C#CC(C#CC)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 120.151 | 35.513 | 0.6579 | 1 | 0 |
122,422 | 4.9321 | 0.59768 | 0.57003 | 0.7516 | 91.51 | -0.2478 | 0.0908 | 0.3385 | 2,091.3956 | 0.227543 | -389.483952 | -389.473235 | -389.47229 | -389.520788 | 38.838 | CCOCC1CC(C)C1 | CCOCC1CC(C)C1 | true | CCCCC1CC(C)C1 | C1CCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
105,861 | 2.13691 | 1.64504 | 1.29595 | 4.2635 | 65.79 | -0.2328 | 0.0025 | 0.2354 | 1,042.3503 | 0.122628 | -474.984335 | -474.975599 | -474.974655 | -475.017989 | 31.661 | COC12C(O)C1NC2=O | COC12C(=O)NC1C2O | false | CCC12C(C)CC1C2C | O=C1NC2CC12 | 129.115 | 27.6775 | -1.7555 | 3 | 2 |
43,604 | 2.37452 | 1.45285 | 1.04809 | 2.4433 | 76.9 | -0.2726 | -0.0185 | 0.2541 | 1,130.2399 | 0.097713 | -399.467005 | -399.458511 | -399.457567 | -399.500212 | 31.858 | N=C1CC(O1)(C#C)C#C | C#CC1(C#C)CC(=N)O1 | false | CCC1(CC)CC(C)C1 | N=C1CCO1 | 119.123 | 33.8257 | 0.38917 | 2 | 1 |
98,927 | 4.09467 | 0.90395 | 0.74391 | 2.8564 | 78.31 | -0.2223 | -0.0535 | 0.1688 | 1,465.6578 | 0.122647 | -434.069077 | -434.059106 | -434.058162 | -434.105201 | 34.605 | CNC(=N)NC(=O)C#C | C#CC(=O)NC(=N)NC | false | CCC(C)CC(C)CC | 125.131 | 33.7621 | -1.11003 | 2 | 3 | |
61,052 | 2.24424 | 1.34466 | 0.93714 | 1.4422 | 79.1 | -0.2455 | -0.0298 | 0.2157 | 1,298.6394 | 0.180313 | -424.221077 | -424.211084 | -424.210139 | -424.256869 | 35.625 | CC(C=O)C1OCC1C | CC(C=O)C1OCC1C | true | CCC(C)C1CCC1C | C1COC1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
110,159 | 2.49446 | 1.20407 | 0.86594 | 1.567 | 74.71 | -0.2398 | -0.0433 | 0.1965 | 1,305.9737 | 0.134941 | -418.012589 | -418.003482 | -418.002538 | -418.047097 | 32.402 | CNC1C(CC1=O)C#N | CNC1C(=O)CC1C#N | false | CCC1CC(C)C1CC | O=C1CCC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
42,727 | 2.59139 | 1.8063 | 1.41185 | 3.0681 | 79.83 | -0.2317 | -0.0037 | 0.228 | 989.203 | 0.161378 | -385.888415 | -385.881192 | -385.880248 | -385.919861 | 29.452 | O=C1C2CC(C2)C11CC1 | O=C1C2CC(C2)C12CC2 | false | CC1C2CC(C2)C12CC2 | O=C1C2CC(C2)C12CC2 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
109,097 | 3.1562 | 1.08898 | 0.84373 | 1.9391 | 90.29 | -0.2007 | -0.0119 | 0.1888 | 1,390.9498 | 0.183846 | -387.102614 | -387.093585 | -387.092641 | -387.136796 | 34.046 | OCC1=CC=CCCC1 | OCC1=CC=CCCC1 | true | CCC1CCCCCC1 | C1=CCCCC=C1 | 124.183 | 38.1598 | 1.6452 | 1 | 1 |
95,838 | 2.43208 | 1.31424 | 1.08447 | 0.8426 | 83.92 | -0.2413 | 0.0512 | 0.2925 | 1,228.123 | 0.182634 | -387.075477 | -387.066506 | -387.065562 | -387.108768 | 34.999 | CC1CC(CCO1)C#C | C#CC1CCOC(C)C1 | false | CCC1CCCC(C)C1 | C1CCOCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
29,870 | 3.32862 | 1.41004 | 0.99671 | 6.6819 | 73.09 | -0.2207 | -0.0266 | 0.1942 | 1,122.2226 | 0.114572 | -454.006984 | -453.999341 | -453.998397 | -454.039289 | 28.487 | CN1C=NC(=O)C(O)=C1 | Cn1cnc(=O)c(O)c1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 126.115 | 31.1428 | -0.5141 | 4 | 1 |
129,812 | 3.19267 | 1.39362 | 0.97371 | 4.2216 | 80.18 | -0.1866 | -0.0105 | 0.1761 | 1,152.7284 | 0.127529 | -430.259727 | -430.25154 | -430.250596 | -430.291972 | 32.193 | NC1=CC(=N)C(N)=NN1 | N=c1cc(N)[nH]nc1N | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nc1 | 125.135 | 33.2672 | -0.94643 | 4 | 4 |
69,458 | 3.84261 | 1.11891 | 0.9748 | 3.9851 | 72.94 | -0.2294 | -0.0227 | 0.2067 | 1,226.4015 | 0.146524 | -439.076368 | -439.06774 | -439.066796 | -439.11007 | 31.852 | CC12CNC(C=O)C1O2 | CC12CNC(C=O)C1O2 | true | CCC1CCC2(C)CC12 | C1NCC2OC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
87,387 | 2.22205 | 1.62938 | 1.1341 | 4.39 | 74.97 | -0.2285 | -0.0275 | 0.201 | 1,116.0778 | 0.145264 | -439.048993 | -439.039961 | -439.039017 | -439.082789 | 33.489 | CN1CC11C(O)CC1=O | CN1CC12C(=O)CC2O | false | CC1CC(C)C12CC2C | O=C1CCC12CN2 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
14,671 | 11.67295 | 0.5525 | 0.54106 | 2.8598 | 79.25 | -0.245 | -0.0257 | 0.2194 | 2,013.2627 | 0.150915 | -347.794746 | -347.784858 | -347.783914 | -347.831637 | 32.787 | CCC#CCCC=O | CCC#CCCC=O | true | CCCCCCCC | 110.156 | 33.365 | 1.3789 | 1 | 0 | |
85,279 | 2.43455 | 1.56355 | 1.15515 | 4.2426 | 78.6 | -0.2459 | -0.0055 | 0.2404 | 1,132.4051 | 0.170501 | -403.171391 | -403.162645 | -403.161701 | -403.204583 | 33.675 | CC1CC(=O)N2CC12C | CC1CC(=O)N2CC12C | true | CC1CC(C)C2(C)CC12 | O=C1CCC2CN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
64,502 | 3.68762 | 1.33118 | 1.18063 | 0.8638 | 68.42 | -0.2439 | 0.0691 | 0.313 | 1,059.8627 | 0.135274 | -458.861099 | -458.853683 | -458.852739 | -458.892953 | 29.491 | OC1(C2CO2)C2CC1O2 | OC1(C2CO2)C2CC1O2 | true | CC1(C2CC2)C2CC1C2 | C1OC1C1C2CC1O2 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
5,676 | 5.63394 | 2.39327 | 1.67973 | 2.324 | 52.06 | -0.2412 | -0.02 | 0.2211 | 665.4703 | 0.063494 | -413.467355 | -413.462401 | -413.461456 | -413.496425 | 18.771 | O1C=NC2=C1OC=N2 | c1nc2ncoc2o1 | false | C1CC2CCCC2C1 | c1nc2ncoc2o1 | 110.072 | 24.07 | 0.8158 | 4 | 0 |
126,946 | 6.25145 | 0.8014 | 0.72457 | 1.8638 | 81.19 | -0.1967 | 0.0227 | 0.2194 | 1,599.4817 | 0.160889 | -415.4182 | -415.408888 | -415.407944 | -415.453164 | 32.877 | CCNC1=NN(C)C=N1 | CCNc1ncn(C)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 126.163 | 35.1667 | 0.2469 | 4 | 1 |
121,153 | 3.29428 | 0.8933 | 0.77086 | 1.6845 | 79.42 | -0.2516 | 0.0733 | 0.3249 | 1,552.0716 | 0.180847 | -424.188353 | -424.178862 | -424.177917 | -424.223435 | 34.516 | CCCC1OCC11CO1 | CCCC1OCC12CO2 | false | CCCC1CCC12CC2 | C1OCC12CO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
39,079 | 2.24516 | 1.97633 | 1.36475 | 1.4718 | 81.32 | -0.2366 | 0.0066 | 0.2432 | 1,006.4397 | 0.161187 | -385.867729 | -385.860164 | -385.85922 | -385.899448 | 30.32 | C1C=CCC2OC2C=C1 | C1=CCC2OC2C=CC1 | false | C1CCCC2CC2CC1 | C1=CCC2OC2C=CC1 | 122.167 | 36.175 | 1.66 | 1 | 0 |
131,772 | 3.27936 | 1.42431 | 1.06529 | 4.7531 | 70.99 | -0.2583 | 0.0016 | 0.2599 | 1,087.0818 | 0.126314 | -434.021198 | -434.013687 | -434.012743 | -434.053881 | 27.74 | OCC1CC2=CN=NN12 | OCC1Cc2cnnn21 | false | CCC1CC2CCCC12 | c1nnn2c1CC2 | 125.131 | 29.8488 | -0.6324 | 4 | 1 |
62,721 | 2.39965 | 2.0273 | 1.59116 | 0.0056 | 85.29 | -0.2149 | -0.0032 | 0.2117 | 967.0753 | 0.183366 | -349.944801 | -349.93701 | -349.936066 | -349.976103 | 33.169 | CC1(C)C2C=CC1C=C2 | CC1(C)C2C=CC1C=C2 | true | CC1(C)C2CCC1CC2 | C1=CC2C=CC1C2 | 120.195 | 39.041 | 2.3846 | 0 | 0 |
35,763 | 3.41516 | 1.39907 | 1.21 | 3.8032 | 71.75 | -0.2375 | 0.013 | 0.2505 | 1,032.8343 | 0.138595 | -417.970328 | -417.963184 | -417.96224 | -418.001952 | 28.05 | N#CC1COC2CN1C2 | N#CC1COC2CN1C2 | true | CCC1CCC2CC1C2 | C1CN2CC(C2)O1 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
104,111 | 2.33815 | 1.53967 | 1.31035 | 2.6477 | 64.3 | -0.2652 | 0.0048 | 0.2699 | 1,047.5401 | 0.134388 | -496.143067 | -496.134318 | -496.133373 | -496.176503 | 32.256 | CC1(CO)OCC(=O)O1 | CC1(CO)OCC(=O)O1 | true | CCC1(C)CCC(C)C1 | O=C1COCO1 | 132.115 | 27.5348 | -0.7317 | 4 | 1 |
12,542 | 3.39978 | 1.77869 | 1.24265 | 2.2825 | 72.86 | -0.2375 | 0.0225 | 0.2601 | 994.8424 | 0.167037 | -365.074247 | -365.066375 | -365.065431 | -365.106537 | 29.495 | CC1CCOC=NC1 | CC1CCOC=NC1 | true | CC1CCCCCC1 | C1=NCCCCO1 | 113.16 | 33.092 | 1.0711 | 2 | 0 |
117,909 | 2.88075 | 1.1133 | 0.86331 | 5.1621 | 77.98 | -0.2475 | -0.0396 | 0.2079 | 1,334.6664 | 0.145375 | -439.06817 | -439.058121 | -439.057177 | -439.103847 | 35.536 | CN(CCO)C(=O)C#C | C#CC(=O)N(C)CCO | false | CCCC(C)C(C)CC | 127.143 | 33.5558 | -0.9297 | 2 | 1 | |
10,090 | 2.43969 | 1.67023 | 1.00993 | 2.9869 | 73.79 | -0.2504 | -0.0198 | 0.2306 | 1,156.4405 | 0.152267 | -381.155587 | -381.146197 | -381.145253 | -381.190171 | 32.54 | CCC(NC=O)=NC | CCC(=NC)NC=O | false | CCCC(CC)CC | 114.148 | 32.8497 | 0.1707 | 2 | 1 | |
85,554 | 2.62512 | 1.30749 | 0.93794 | 2.9855 | 85.49 | -0.2324 | -0.0089 | 0.2235 | 1,293.237 | 0.182327 | -387.137961 | -387.128877 | -387.127933 | -387.171768 | 34.808 | CC1CC(=O)CC=C1C | CC1=CCC(=O)CC1C | false | CC1CCC(C)C(C)C1 | O=C1CC=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
24,443 | 3.46195 | 1.6427 | 1.1575 | 3.0536 | 69.92 | -0.2101 | 0.0057 | 0.2158 | 1,008.884 | 0.128107 | -437.924902 | -437.918309 | -437.917365 | -437.955922 | 25.97 | C1COC2=C(C1)OC=N2 | c1nc2c(o1)CCCO2 | false | C1CCC2CCCC2C1 | c1nc2c(o1)CCCO2 | 125.127 | 30.319 | 0.9996 | 3 | 0 |
126,919 | 4.97863 | 0.8073 | 0.70235 | 3.278 | 80.56 | -0.183 | 0.0521 | 0.2351 | 1,608.7314 | 0.160923 | -415.404208 | -415.394686 | -415.393742 | -415.438757 | 34.98 | CCNC1=CC(N)=NN1 | CCNc1cc(N)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.163 | 37.1638 | 0.4237 | 3 | 3 |
39,492 | 2.03193 | 1.66261 | 1.16636 | 0.1576 | 90.94 | -0.2564 | 0.0737 | 0.3301 | 1,206.8837 | 0.233143 | -352.348449 | -352.339899 | -352.338955 | -352.381077 | 35.031 | C1C2CCCCCCC12 | C1CCCC2CC2CC1 | false | C1CCCC2CC2CC1 | C1CCCC2CC2CC1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
104,084 | 2.3556 | 1.40293 | 1.14277 | 1.594 | 78.96 | -0.2473 | 0.0132 | 0.2605 | 1,169.5853 | 0.181741 | -424.230394 | -424.220825 | -424.219881 | -424.264383 | 36.542 | CC1(CO)CC=CC1O | CC1(CO)CC=CC1O | true | CCC1(C)CCCC1C | C1=CCCC1 | 128.171 | 34.9566 | 0.3058 | 2 | 2 |
87,863 | 2.94313 | 1.38175 | 1.23027 | 1.3063 | 81.69 | -0.2535 | 0.0799 | 0.3334 | 1,114.8967 | 0.183978 | -387.073931 | -387.065859 | -387.064915 | -387.106182 | 32.877 | OC1CC11CC2CC2C1 | OC1CC12CC1CC1C2 | false | CC1CC12CC1CC1C2 | C1C2CC3(CC3)CC12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
1,887 | 5.46976 | 1.97827 | 1.59671 | 1.7015 | 67.26 | -0.2254 | 0.0239 | 0.2494 | 821.9987 | 0.147795 | -309.734363 | -309.726916 | -309.725972 | -309.765752 | 27.105 | CC1OCC(C)=C1 | CC1=CC(C)OC1 | false | CC1CCC(C)C1 | C1=CCOC1 | 98.145 | 29.171 | 1.3514 | 1 | 0 |
107,563 | 2.63458 | 1.30381 | 1.17004 | 0.2428 | 90.26 | -0.2332 | 0.0327 | 0.2659 | 1,222.3228 | 0.207434 | -351.168662 | -351.159928 | -351.158984 | -351.201763 | 34.736 | CCC12CC1CC=CC2 | CCC12CC=CCC1C2 | false | CCC12CCCCC1C2 | C1=CCC2CC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
39,105 | 3.44782 | 1.6942 | 1.45815 | 1.8469 | 73.93 | -0.2394 | 0.0857 | 0.3251 | 950.5103 | 0.162296 | -423.004961 | -422.998272 | -422.997328 | -423.035687 | 27.992 | C1CC23CCC(O2)C3O1 | C1CC23CCC(O2)C3O1 | true | C1CC2C3CCC2(C1)C3 | C1CC23CCC(O2)C3O1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
74,064 | 3.51105 | 1.18271 | 0.89451 | 6.6839 | 80.89 | -0.239 | -0.0369 | 0.2022 | 1,265.2507 | 0.136115 | -418.056726 | -418.048156 | -418.047211 | -418.09021 | 31.076 | CC1=CC(=N)N(C1)C=O | CC1=CC(=N)N(C=O)C1 | false | CCC1CC(C)CC1C | N=C1C=CCN1 | 124.143 | 34.2537 | 0.38197 | 2 | 1 |
53,270 | 1.8021 | 1.03608 | 0.69208 | 1.1838 | 91.22 | -0.2269 | 0.0318 | 0.2587 | 1,660.8229 | 0.144855 | -364.735398 | -364.724701 | -364.723757 | -364.775469 | 35.625 | CC#CC1NC1C#CC | CC#CC1NC1C#CC | true | CCCC1CC1CCC | C1CN1 | 119.167 | 37.6117 | 0.3734 | 1 | 1 |
117,761 | 2.55312 | 0.97405 | 0.84334 | 3.6695 | 75.46 | -0.2723 | 0.0193 | 0.2916 | 1,456.2031 | 0.167696 | -440.292116 | -440.281112 | -440.280168 | -440.328269 | 38.863 | CCC(O)(CCO)C#N | CCC(O)(C#N)CCO | false | CCCC(C)(CC)CC | 129.159 | 32.5566 | 0.03348 | 3 | 2 | |
60,906 | 3.42293 | 1.09572 | 1.04424 | 2.4391 | 69.12 | -0.24 | -0.0452 | 0.1948 | 1,182.6889 | 0.134181 | -458.916187 | -458.907849 | -458.906905 | -458.949737 | 30.9 | OC(C=O)C12CC1OC2 | O=CC(O)C12COC1C2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
77,660 | 2.13818 | 1.3713 | 1.25404 | 3.0569 | 79.26 | -0.2313 | -0.0155 | 0.2158 | 1,145.8789 | 0.157718 | -423.015023 | -423.006013 | -423.005069 | -423.048436 | 34.04 | CC1C2(O)CCC12C=O | CC1C2(O)CCC12C=O | true | CCC12CCC1(C)C2C | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
13,740 | 3.43749 | 1.69803 | 1.31972 | 5.4619 | 63.67 | -0.2669 | -0.0131 | 0.2538 | 923.7769 | 0.10574 | -378.730228 | -378.722118 | -378.721174 | -378.763403 | 27.839 | CC(=O)N1CC1C#N | CC(=O)N1CC1C#N | true | CCC1CC1C(C)C | C1CN1 | 110.116 | 26.788 | -0.25932 | 2 | 0 |
104,714 | 2.2901 | 1.08939 | 0.88305 | 0.09 | 95.96 | -0.2716 | 0.0775 | 0.3492 | 1,526.2805 | 0.250842 | -353.564485 | -353.553541 | -353.552597 | -353.600169 | 41.636 | CCC1(CC)CC(C)C1 | CCC1(CC)CC(C)C1 | true | CCC1(CC)CC(C)C1 | C1CCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
107,704 | 3.23449 | 1.3023 | 1.10813 | 1.4331 | 83.2 | -0.2186 | 0.0735 | 0.292 | 1,200.2533 | 0.182498 | -383.170884 | -383.162179 | -383.161235 | -383.204012 | 33.865 | CCC12NC3(C)C1NC23 | CCC12NC3(C)C1NC32 | false | CCC12CC3(C)C1CC32 | N1C2C3NC2C13 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
19,001 | 5.13743 | 1.92948 | 1.66298 | 1.9051 | 60.67 | -0.2353 | -0.0245 | 0.2108 | 755.3709 | 0.108167 | -382.494275 | -382.488625 | -382.487681 | -382.523982 | 22.739 | O=C1CC2C3OC2C13 | O=C1CC2C3OC2C13 | true | CC1CC2C3CC2C13 | O=C1CC2C3OC2C13 | 110.112 | 25.265 | -0.0274 | 2 | 0 |
61,866 | 4.39575 | 0.65538 | 0.62695 | 3.596 | 80.31 | -0.246 | -0.0244 | 0.2216 | 1,809.6552 | 0.177807 | -424.265706 | -424.254652 | -424.253707 | -424.303447 | 38.002 | CC(CC=O)CC(C)=O | CC(=O)CC(C)CC=O | false | CCCC(C)CC(C)C | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
34,906 | 2.02276 | 1.94501 | 1.21758 | 7.3182 | 66.17 | -0.3011 | -0.0136 | 0.2874 | 988.6357 | 0.089264 | -415.580768 | -415.573271 | -415.572327 | -415.61331 | 26.95 | N#CC1C2OC2C1C#N | N#CC1C(C#N)C2OC12 | false | CCC1C(CC)C2CC12 | C1CC2OC12 | 120.111 | 26.867 | 0.04696 | 3 | 0 |
42,198 | 2.98512 | 1.39779 | 1.05109 | 5.3462 | 73.12 | -0.2549 | -0.0837 | 0.1712 | 1,101.074 | 0.112714 | -416.780754 | -416.77282 | -416.771875 | -416.813825 | 29.023 | O=C(C#N)C12CC1CN2 | N#CC(=O)C12CC1CN2 | false | CCC(C)C12CCC1C2 | C1NC2CC12 | 122.127 | 29.4607 | -0.55902 | 3 | 1 |
13,350 | 5.64932 | 1.16067 | 1.02298 | 3.7102 | 61.93 | -0.251 | -0.0216 | 0.2294 | 1,114.5898 | 0.129513 | -420.882252 | -420.874234 | -420.873289 | -420.91654 | 27.064 | O=CCC1OCCO1 | O=CCC1OCCO1 | true | CCCC1CCCC1 | C1COCO1 | 116.116 | 26.373 | -0.0517 | 3 | 0 |
48,903 | 3.30377 | 1.44556 | 1.15501 | 1.7883 | 63.77 | -0.2511 | -0.0557 | 0.1954 | 997.3078 | 0.086922 | -456.479858 | -456.472818 | -456.471873 | -456.511753 | 26.243 | O=CC12OC3C1C(=O)C23 | O=CC12OC3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3OC2C13 | 124.095 | 25.655 | -0.8484 | 3 | 0 |
27,256 | 3.06599 | 1.48481 | 1.03096 | 0.9546 | 82.96 | -0.1862 | 0.0498 | 0.236 | 1,156.7053 | 0.16298 | -382.113747 | -382.105584 | -382.104639 | -382.146804 | 31.449 | NC1=C2CCCC2=CN1 | Nc1[nH]cc2c1CCC2 | false | CC1CCC2CCCC12 | c1[nH]cc2c1CCC2 | 122.171 | 37.2301 | 1.0856 | 1 | 2 |
124,678 | 3.82634 | 1.04168 | 1.01313 | 1.4367 | 70.46 | -0.2654 | -0.0486 | 0.2168 | 1,205.3974 | 0.124615 | -434.09651 | -434.08811 | -434.087166 | -434.131679 | 29.053 | CC(C=O)N1C=NC=N1 | CC(C=O)n1cncn1 | false | CCC(C)C1CCCC1 | c1nc[nH]n1 | 125.131 | 30.797 | 0.038 | 4 | 0 |
34,627 | 2.39879 | 1.67226 | 1.07752 | 1.2975 | 88 | -0.2222 | -0.0227 | 0.1995 | 1,125.9338 | 0.147981 | -364.774216 | -364.765907 | -364.764963 | -364.807464 | 31.96 | C#CC1=CCCC11CN1 | C#CC1=CCCC12CN2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CN2 | 119.167 | 36.8837 | 0.6818 | 1 | 1 |
13,146 | 3.73583 | 1.28457 | 1.05 | 1.4122 | 71.41 | -0.244 | 0.0702 | 0.3142 | 1,177.7523 | 0.175783 | -386.109533 | -386.100336 | -386.099392 | -386.144426 | 32.076 | COCC1OCC1C | COCC1OCC1C | true | CCCC1CCC1C | C1COC1 | 116.16 | 30.78 | 0.6677 | 2 | 0 |
78,098 | 2.62734 | 1.14832 | 0.93903 | 3.247 | 84.46 | -0.2435 | -0.0183 | 0.2252 | 1,332.5823 | 0.18087 | -387.079776 | -387.070349 | -387.069405 | -387.114045 | 35.195 | CC1C2C(CC12C)C=O | CC1C2C(C=O)CC12C | false | CCC1CC2(C)C(C)C12 | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
43,204 | 2.5689 | 1.60883 | 1.22192 | 3.4427 | 74.82 | -0.2431 | -0.0118 | 0.2313 | 1,035.7191 | 0.124133 | -400.6998 | -400.691988 | -400.691044 | -400.732363 | 29.549 | O=C1C(C#C)C2CCN12 | C#CC1C(=O)N2CCC12 | false | CCC1C(C)C2CCC12 | O=C1CC2CCN12 | 121.139 | 32.441 | -0.1497 | 1 | 0 |
74,686 | 3.40122 | 1.26923 | 1.10887 | 3.0259 | 78.89 | -0.2499 | 0.0006 | 0.2505 | 1,148.93 | 0.148932 | -401.971404 | -401.963638 | -401.962693 | -402.003797 | 30.038 | CC1=CC2OC(=N)C2C1 | CC1=CC2OC(=N)C2C1 | true | CC1CC2CC(C)C2C1 | N=C1OC2C=CCC12 | 123.155 | 34.4637 | 1.32867 | 2 | 1 |
36,846 | 4.33929 | 1.03104 | 0.98925 | 1.6945 | 79.46 | -0.2404 | 0.083 | 0.3234 | 1,277.6094 | 0.1715 | -403.043823 | -403.035872 | -403.034928 | -403.077284 | 30.993 | C1CC1OC12CN(C1)C2 | C1CC1OC12CN(C1)C2 | true | C1CC1CC12CC(C1)C2 | C1CC1OC12CN(C1)C2 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
129,384 | 4.33055 | 1.14322 | 0.90534 | 5.7091 | 63.42 | -0.2572 | -0.0587 | 0.1985 | 1,179.3504 | 0.090246 | -486.070389 | -486.062631 | -486.061687 | -486.102986 | 28.651 | NC(=N)C1=NC(O)=NO1 | N=C(N)c1nc(O)no1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 128.091 | 26.9789 | -0.94073 | 5 | 3 |
124,244 | 2.67635 | 1.5581 | 0.99179 | 1.2359 | 76.63 | -0.2059 | -0.0436 | 0.1623 | 1,136.1655 | 0.125341 | -434.112774 | -434.104229 | -434.103285 | -434.145989 | 31.627 | CC(=O)C1=C(N)C=NN1 | CC(=O)c1[nH]ncc1N | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 125.131 | 33.0046 | 0.1945 | 3 | 2 |
124,733 | 3.87384 | 1.08099 | 0.8711 | 4.4103 | 70.2 | -0.2256 | 0.0163 | 0.2419 | 1,295.0641 | 0.13828 | -451.35698 | -451.348408 | -451.347464 | -451.390295 | 32.065 | CC([NH3+])C1=N[N-]C(O)=N1 | CC([NH3+])c1n[n-]c(O)n1 | false | CC1CCC(C(C)C)C1 | c1nc[n-]n1 | 128.135 | 28.3199 | -1.5577 | 3 | 2 |
65,961 | 2.34613 | 1.48505 | 1.35508 | 2.1971 | 74.58 | -0.2331 | 0.021 | 0.2541 | 1,053.4355 | 0.132697 | -421.745838 | -421.736897 | -421.735953 | -421.779425 | 33.735 | OC1(COC11CC1)C#C | C#CC1(O)COC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(CC2)O1 | 124.139 | 31.6998 | -0.0865 | 2 | 1 |
101,557 | 2.24848 | 1.02397 | 0.98205 | 2.2258 | 73.48 | -0.2448 | -0.0891 | 0.1557 | 1,368.871 | 0.154803 | -460.173476 | -460.162798 | -460.161854 | -460.211001 | 36.099 | COC(C)CC(=O)C=O | COC(C)CC(=O)C=O | true | CCC(C)CC(C)CC | 130.143 | 32.159 | 0.1794 | 3 | 0 | |
11,165 | 4.13255 | 1.63407 | 1.43368 | 1.8403 | 60.53 | -0.2735 | 0.0095 | 0.283 | 868.2547 | 0.095135 | -398.56678 | -398.55974 | -398.558796 | -398.598435 | 25.679 | N=C1COC(O1)C#C | C#CC1OCC(=N)O1 | false | CCC1CCC(C)C1 | N=C1COCO1 | 111.1 | 27.3847 | -0.03023 | 3 | 1 |
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