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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
22,404 | 6.0998 | 0.60391 | 0.57587 | 1.0973 | 87.84 | -0.2391 | 0.0104 | 0.2495 | 1,967.0884 | 0.192307 | -404.306912 | -404.296735 | -404.295791 | -404.343 | 37.193 | CCCC1CC(C1)=NO | CCCC1CC(=NO)C1 | false | CCCC1CC(CC)C1 | N=C1CCC1 | 127.187 | 36.8535 | 2.0267 | 2 | 1 |
109,641 | 2.31043 | 1.33895 | 1.09188 | 1.6782 | 72.23 | -0.2256 | 0.022 | 0.2476 | 1,171.8132 | 0.132113 | -458.883452 | -458.873785 | -458.872841 | -458.917578 | 35.667 | COC1C(O)C1(O)C#C | C#CC1(O)C(O)C1OC | false | CCC1C(C)C1(C)CC | C1CC1 | 128.127 | 30.5866 | -1.2598 | 3 | 2 |
74,833 | 2.42242 | 1.69069 | 1.08695 | 3.3364 | 79.56 | -0.2065 | 0.0046 | 0.2111 | 1,119.4878 | 0.149553 | -401.999348 | -401.991458 | -401.990514 | -402.031579 | 30.949 | CC1=CC2CC2C(=O)N1 | CC1=CC2CC2C(=O)N1 | true | CC1CC(C)C2CC2C1 | O=C1NC=CC2CC12 | 123.155 | 33.4967 | 0.6561 | 1 | 1 |
28,416 | 3.03006 | 1.31341 | 0.92251 | 1.8846 | 84.6 | -0.1816 | 0.0089 | 0.1906 | 1,238.5692 | 0.148693 | -402.02252 | -402.013951 | -402.013007 | -402.055048 | 33.68 | CC1=CC(O)=CC=C1N | Cc1cc(O)ccc1N | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 123.155 | 37.2562 | 1.28282 | 2 | 2 |
111,033 | 2.56697 | 1.25921 | 0.99092 | 3.5153 | 77.84 | -0.2778 | 0.023 | 0.3008 | 1,217.398 | 0.148557 | -401.904509 | -401.896183 | -401.895239 | -401.937952 | 31.291 | OCC1C2CC1(C2)C#N | N#CC12CC(C1)C2CO | false | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 123.155 | 31.3458 | 0.52848 | 2 | 1 |
61,769 | 3.3798 | 0.81394 | 0.75792 | 2.6743 | 77.21 | -0.244 | -0.0391 | 0.2049 | 1,524.1167 | 0.156036 | -419.2086 | -419.198198 | -419.197253 | -419.244706 | 36.127 | CC(C#N)N(C)CC=O | CC(C#N)N(C)CC=O | true | CCCC(C)C(C)CC | 126.159 | 33.769 | 0.02918 | 3 | 0 | |
65,086 | 3.07942 | 1.34905 | 1.21307 | 1.2728 | 82.64 | -0.2349 | 0.0703 | 0.3051 | 1,128.9114 | 0.182224 | -387.020941 | -387.012427 | -387.011483 | -387.054337 | 33.565 | OC1(CC1)C12CC(C1)C2 | OC1(C23CC(C2)C3)CC1 | false | CC1(C23CC(C2)C3)CC1 | C1CC1C12CC(C1)C2 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
23,345 | 4.1366 | 0.9564 | 0.8885 | 2.3975 | 70.7 | -0.2477 | 0.0008 | 0.2484 | 1,318.0881 | 0.121503 | -474.867576 | -474.858998 | -474.858054 | -474.90125 | 31.152 | COC1C2OC1C2=NO | COC1C2OC1C2=NO | true | CCC1C2CC1C2CC | N=C1C2CC1O2 | 129.115 | 28.6795 | -0.3874 | 4 | 1 |
25,328 | 4.04726 | 1.18542 | 0.91687 | 2.6822 | 78.48 | -0.2286 | -0.0904 | 0.1382 | 1,172.3647 | 0.103352 | -432.918125 | -432.910836 | -432.909892 | -432.950212 | 27.099 | N=C1C=C(NC=N1)C=O | N=c1cc(C=O)[nH]cn1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]cn1 | 123.115 | 29.8299 | -0.29833 | 3 | 2 |
6,969 | 2.42655 | 2.25111 | 1.60155 | 1.523 | 75.07 | -0.2425 | 0.0138 | 0.2563 | 914.8322 | 0.176798 | -349.02044 | -349.012112 | -349.011168 | -349.052529 | 32.783 | CC1(C)CC=CC1O | CC1(C)CC=CC1O | true | CC1CCCC1(C)C | C1=CCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
65,179 | 2.88222 | 1.2439 | 1.07195 | 2.6249 | 79.3 | -0.2263 | 0.0316 | 0.2579 | 1,183.565 | 0.145826 | -401.864773 | -401.855918 | -401.854974 | -401.898323 | 34.254 | OC1(CC1)C1NC1C#C | C#CC1NC1C1(O)CC1 | false | CCC1CC1C1(C)CC1 | C1CC1C1CN1 | 123.155 | 33.7285 | -0.5151 | 2 | 2 |
90,144 | 3.48838 | 1.56351 | 1.42175 | 1.5874 | 67.19 | -0.2289 | 0.0038 | 0.2327 | 931.2269 | 0.125136 | -437.833975 | -437.826932 | -437.825987 | -437.865169 | 28.186 | OC1CC23CC12OC=N3 | OC1CC23CC12OC=N3 | true | CC1CC23CCCC12C3 | C1=NC23CCC2(C3)O1 | 125.127 | 30.2798 | -0.3092 | 3 | 1 |
122,000 | 4.58326 | 0.49865 | 0.46721 | 1.0295 | 94.72 | -0.2492 | 0.0838 | 0.3331 | 2,477.6987 | 0.249598 | -390.694096 | -390.681846 | -390.680902 | -390.732882 | 42.869 | CCCC(C)CCOC | CCCC(C)CCOC | true | CCCCC(C)CCC | 130.231 | 40.565 | 2.4591 | 1 | 0 | |
91,517 | 2.53307 | 1.44312 | 1.10239 | 2.2967 | 79.82 | -0.2382 | -0.0217 | 0.2165 | 1,180.5451 | 0.169515 | -403.130761 | -403.121528 | -403.120583 | -403.164806 | 34.357 | CC1CN2CC12C(C)=O | CC(=O)C12CN1CC2C | false | CC(C)C12CC1CC2C | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
106,838 | 2.24391 | 1.34252 | 0.99566 | 1.9174 | 71.49 | -0.2364 | 0.0554 | 0.2918 | 1,229.728 | 0.157862 | -460.103225 | -460.093876 | -460.092932 | -460.137798 | 34.342 | OCC12CC1(CO)OC2 | OCC12COC1(CO)C2 | false | CCC12CCC1(CC)C2 | C1OC2CC12 | 130.143 | 29.9046 | -0.8699 | 3 | 2 |
107,197 | 3.62425 | 1.27137 | 1.12809 | 1.2527 | 81.44 | -0.2291 | 0.0794 | 0.3085 | 1,177.9872 | 0.182938 | -387.064366 | -387.056174 | -387.055229 | -387.096915 | 32.89 | CCC12CC1C1CC1O2 | CCC12CC1C1CC1O2 | true | CCC12CC3CC3C1C2 | C1C2OC3CC3C12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
77,755 | 2.08272 | 1.54491 | 1.44985 | 1.6757 | 73.5 | -0.2248 | -0.0263 | 0.1985 | 1,055.6863 | 0.1448 | -439.049458 | -439.040081 | -439.039136 | -439.083274 | 34.273 | CN1C2C(=O)C(O)C12C | CN1C2C(=O)C(O)C21C | false | CC1C(C)C2(C)C(C)C12 | O=C1CC2NC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
79,774 | 3.04505 | 1.9343 | 1.75247 | 1.7536 | 77.37 | -0.1948 | 0.0566 | 0.2513 | 881.0395 | 0.161872 | -381.964375 | -381.957697 | -381.956753 | -381.995258 | 27.617 | CN1C2C3CC4C1C2N34 | CN1C2C3CC4C1C2N34 | true | CC1C2C3CC4C1C2C34 | C1C2C3NC4C1N2C34 | 122.171 | 33.159 | -0.4923 | 2 | 0 |
49,787 | 3.20962 | 1.33759 | 1.04785 | 3.4667 | 74.32 | -0.2407 | -0.033 | 0.2076 | 1,126.8294 | 0.136224 | -421.827352 | -421.819552 | -421.818608 | -421.860535 | 29.071 | O=CC1C=CCC2OC12 | O=CC1C=CCC2OC12 | true | CCC1CCCC2CC12 | C1=CCC2OC2C1 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
117,036 | 4.85574 | 0.75245 | 0.65685 | 2.8905 | 64.46 | -0.2478 | -0.1304 | 0.1174 | 1,618.6213 | 0.107362 | -494.894063 | -494.883989 | -494.883045 | -494.931263 | 32.476 | COCC(=O)C(=O)C=O | COCC(=O)C(=O)C=O | true | CCCC(C)C(C)CC | 130.099 | 27.954 | -1.0301 | 4 | 0 | |
89,354 | 2.55794 | 1.5326 | 1.17377 | 3.1521 | 71.05 | -0.2319 | -0.0253 | 0.2066 | 1,061.5059 | 0.133855 | -458.940183 | -458.931573 | -458.930629 | -458.973212 | 32.683 | OC1CC2(O)CC12C=O | O=CC12CC1(O)CC2O | false | CCC12CC1(C)CC2C | C1CC2CC12 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
30,862 | 2.58116 | 1.26342 | 0.90081 | 1.9724 | 84.95 | -0.1818 | 0.0534 | 0.2352 | 1,350.6141 | 0.169496 | -403.185183 | -403.17498 | -403.174036 | -403.220661 | 36.187 | COC1=C(C)C=C(C)N1 | COc1[nH]c(C)cc1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 125.171 | 36.8187 | 1.64014 | 1 | 1 |
48,630 | 3.25042 | 1.4015 | 1.17971 | 2.8606 | 74.84 | -0.2456 | -0.034 | 0.2116 | 1,082.8469 | 0.160369 | -423.031737 | -423.024001 | -423.023056 | -423.063995 | 30.272 | O=CC12CC(CCC1)O2 | O=CC12CCCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C1)O2 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
124,804 | 3.99689 | 1.08074 | 0.87629 | 5.0503 | 63.08 | -0.2574 | -0.0107 | 0.2466 | 1,254.1476 | 0.11217 | -491.106316 | -491.097973 | -491.097028 | -491.139775 | 30.423 | CC(O)C1=NOC(=O)N1 | CC(O)c1noc(=O)[nH]1 | false | CC1CCC(C(C)C)C1 | O=c1[nH]cno1 | 130.103 | 27.7575 | -0.5838 | 4 | 2 |
125,872 | 3.59076 | 1.07345 | 1.01187 | 3.3277 | 77.12 | -0.2467 | -0.0091 | 0.2376 | 1,237.5097 | 0.148416 | -401.932398 | -401.924312 | -401.923368 | -401.966069 | 30.204 | CC1CC1C1=CON=C1 | CC1CC1c1cnoc1 | false | CC1CC1C1CCCC1 | c1nocc1C1CC1 | 123.155 | 33.025 | 1.798 | 2 | 0 |
128,867 | 9.39919 | 0.68044 | 0.63451 | 7.6552 | 86.37 | -0.2566 | -0.0598 | 0.1967 | 1,598.3675 | 0.080276 | -394.539946 | -394.532694 | -394.53175 | -394.572437 | 25.993 | N#CC#CC1=NNC=C1 | N#CC#Cc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 117.111 | 31.0787 | 0.28478 | 2 | 1 |
28,130 | 5.33454 | 1.32004 | 1.05949 | 4.1048 | 72.26 | -0.1716 | 0.024 | 0.1955 | 1,048.2162 | 0.104419 | -432.901322 | -432.894319 | -432.893375 | -432.932518 | 27.215 | NC1=CC2=C(O1)N=CN2 | Nc1cc2[nH]cnc2o1 | false | CC1CC2CCCC2C1 | c1nc2occc2[nH]1 | 123.115 | 32.7721 | 0.7381 | 3 | 2 |
43,433 | 3.44645 | 1.30289 | 0.94547 | 2.4085 | 77.39 | -0.2745 | -0.1056 | 0.1689 | 1,127.8961 | 0.077191 | -435.510995 | -435.503625 | -435.502681 | -435.543047 | 27.341 | N=C1OC(=O)C(=C1)C#C | C#CC1=CC(=N)OC1=O | false | CCC1CC(C)CC1C | N=C1C=CC(=O)O1 | 121.095 | 30.7347 | 0.08007 | 3 | 1 |
60,486 | 5.46249 | 0.44349 | 0.42509 | 2.866 | 91.74 | -0.2474 | -0.0185 | 0.2289 | 2,590.3881 | 0.225942 | -389.517425 | -389.505789 | -389.504845 | -389.555842 | 40.809 | CC(C)CCCCC=O | CC(C)CCCCC=O | true | CCCCCCC(C)C | 128.215 | 39.37 | 2.4017 | 1 | 0 | |
65,533 | 2.82443 | 1.56639 | 1.32223 | 2.7727 | 74.91 | -0.2663 | 0.0307 | 0.297 | 1,012.5774 | 0.148938 | -401.947487 | -401.939819 | -401.938875 | -401.979328 | 30.306 | CC1(CC2CC1O2)C#N | CC1(C#N)CC2CC1O2 | false | CCC1(C)CC2CC1C2 | C1CC2CC1O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
34,479 | 3.67657 | 1.48988 | 1.22277 | 1.2245 | 91.07 | -0.2029 | -0.0552 | 0.1477 | 1,023.6374 | 0.135845 | -347.426999 | -347.419823 | -347.418879 | -347.458303 | 29.393 | C#CC1=C2CC3C(C1)C23 | C#CC1=C2CC3C(C1)C23 | true | CCC1CC2C3CC1C23 | C1=C2CC3C(C1)C23 | 116.163 | 35.563 | 1.5858 | 0 | 0 |
33,786 | 3.6165 | 1.40659 | 1.21608 | 1.2401 | 74.45 | -0.2399 | 0.0183 | 0.2582 | 1,035.7015 | 0.136236 | -421.767526 | -421.760042 | -421.759098 | -421.799178 | 29.814 | C#CC12CC(COC1)O2 | C#CC12COCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1OCC2CC1O2 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
3,576 | 4.67149 | 3.00623 | 2.49291 | 1.7951 | 59.18 | -0.228 | 0.0573 | 0.2853 | 604.7126 | 0.124609 | -308.428791 | -308.422555 | -308.421611 | -308.45927 | 23.673 | CC1C2C3OC3C12 | CC1C2C3OC3C12 | true | CC1C2C3CC3C12 | C1C2C1C1OC21 | 96.129 | 24.805 | 0.6495 | 1 | 0 |
91,207 | 1.99173 | 1.63222 | 1.55723 | 3.4795 | 78.95 | -0.2382 | 0.0308 | 0.269 | 1,055.5791 | 0.170654 | -403.169186 | -403.160238 | -403.159294 | -403.202498 | 33.966 | CC1CC2NC(=O)C12C | CC1CC2NC(=O)C12C | true | CC1CC2CC(C)C12C | O=C1NC2CCC12 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
83,236 | 2.38984 | 1.58255 | 1.3452 | 2.4189 | 81.44 | -0.2145 | 0.0686 | 0.2831 | 1,095.6727 | 0.193806 | -404.329368 | -404.320067 | -404.319123 | -404.362871 | 36.104 | CN1C2CCC(C)(O)C12 | CN1C2CCC(C)(O)C21 | false | CC1C2CCC(C)(C)C12 | C1CC2NC2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
115,572 | 2.50276 | 1.11605 | 1.06473 | 2.6595 | 80.07 | -0.2419 | -0.0197 | 0.2222 | 1,293.6442 | 0.179647 | -424.219886 | -424.209725 | -424.208781 | -424.255458 | 36.254 | COC1CCC1(C)C=O | COC1CCC1(C)C=O | true | CCC1CCC1(C)CC | C1CCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
87,323 | 1.86697 | 1.68478 | 1.05643 | 5.2352 | 73.75 | -0.2565 | -0.0403 | 0.2162 | 1,156.0436 | 0.133746 | -417.99736 | -417.988059 | -417.987115 | -418.031826 | 33.051 | CN1CC1(CC#N)C=O | CN1CC1(C=O)CC#N | false | CCCC1(CC)CC1C | C1CN1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
77,014 | 2.29615 | 1.26612 | 0.97634 | 1.5744 | 84.43 | -0.2294 | 0.0296 | 0.259 | 1,267.313 | 0.143861 | -364.707233 | -364.697407 | -364.696463 | -364.74216 | 36.138 | CC1C(C#C)N1CC#C | C#CCN1C(C)C1C#C | false | CCCC1C(C)C1CC | C1CN1 | 119.167 | 37.622 | 0.3255 | 1 | 0 |
51,681 | 3.27267 | 1.10342 | 0.87327 | 4.0625 | 72.66 | -0.2459 | -0.04 | 0.2059 | 1,269.4299 | 0.123794 | -437.936086 | -437.927786 | -437.926842 | -437.970235 | 29.414 | O=CCN1CC=CC1=O | O=CCN1CC=CC1=O | true | CCCC1CCCC1C | O=C1C=CCN1 | 125.127 | 31.784 | -0.4163 | 2 | 0 |
31,896 | 3.76183 | 1.09413 | 0.85686 | 3.6866 | 84.12 | -0.1939 | -0.0203 | 0.1736 | 1,294.945 | 0.112138 | -416.79783 | -416.789257 | -416.788313 | -416.831537 | 30.925 | CNC1=CN=C(O1)C#C | C#Cc1ncc(NC)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 122.127 | 33.9847 | 0.6976 | 3 | 1 |
12,625 | 2.96538 | 2.33765 | 1.49784 | 2.0002 | 59.15 | -0.2602 | -0.0654 | 0.1948 | 810.0676 | 0.107525 | -419.698053 | -419.691015 | -419.690071 | -419.729384 | 26.513 | OC1C=CC(=O)C1O | O=C1C=CC(O)C1O | false | CC1CCC(C)C1C | O=C1C=CCC1 | 114.1 | 26.1606 | -1.1529 | 3 | 2 |
94,161 | 2.30119 | 1.41848 | 1.20982 | 5.9915 | 71.17 | -0.2388 | 0.0216 | 0.2603 | 1,124.9415 | 0.15968 | -456.35716 | -456.347918 | -456.346974 | -456.391094 | 34.505 | CC1([NH2+]CC1N)C([O-])=O | CC1(C(=O)[O-])[NH2+]CC1N | false | CC(C)C1(C)CCC1C | C1C[NH2+]C1 | 130.147 | 28.1798 | -3.6007 | 3 | 2 |
105,430 | 2.30344 | 1.50859 | 1.18778 | 1.6427 | 77.68 | -0.254 | 0.0163 | 0.2702 | 1,121.1896 | 0.146537 | -401.932352 | -401.923432 | -401.922487 | -401.966174 | 33.104 | CCC1(CN=CO1)C#C | C#CC1(CC)CN=CO1 | false | CCC1(CC)CCCC1 | C1=NCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
81,485 | 3.19315 | 1.51737 | 1.43777 | 0.6174 | 73.52 | -0.2433 | 0.0761 | 0.3193 | 982.7059 | 0.162046 | -422.982611 | -422.975718 | -422.974774 | -423.013496 | 28.857 | OC1C2CC1C1OCC21 | OC1C2CC1C1OCC21 | true | CC1C2CC1C1CCC21 | C1C2CC1C1OCC21 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
90,607 | 2.81947 | 1.38438 | 1.04531 | 1.4915 | 68.76 | -0.2551 | -0.0321 | 0.223 | 1,122.7641 | 0.134766 | -458.93819 | -458.929734 | -458.92879 | -458.971347 | 31.76 | OC1CC2C1C(O)C2=O | O=C1C(O)C2C(O)CC12 | false | CC1CC2C(C)C(C)C12 | O=C1CC2CCC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
133,683 | 3.27506 | 0.92285 | 0.84329 | 1.6115 | 51.66 | -0.3196 | -0.002 | 0.3176 | 1,280.5331 | 0.084313 | -584.259993 | -584.251158 | -584.250214 | -584.294673 | 30.67 | OC(CC(F)(F)F)C#N | N#CC(O)CC(F)(F)F | false | CCC(C)CC(C)(C)C | 139.076 | 22.2918 | 0.82328 | 2 | 1 | |
109,531 | 2.01244 | 1.41108 | 1.13828 | 3.5253 | 75.28 | -0.2659 | 0.0026 | 0.2686 | 1,143.6309 | 0.122767 | -400.707898 | -400.69872 | -400.697776 | -400.742225 | 33.184 | OCC1C(C#C)C1C#N | C#CC1C(C#N)C1CO | false | CCC1C(CC)C1CC | C1CC1 | 121.139 | 32.0018 | -0.00232 | 2 | 1 |
33,140 | 3.2059 | 1.02788 | 0.786 | 1.855 | 75.65 | -0.1876 | 0.0551 | 0.2427 | 1,427.5259 | 0.14698 | -439.098211 | -439.08868 | -439.087736 | -439.133908 | 33.949 | COCC1=CNC=C1O | COCc1c[nH]cc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 127.143 | 33.1705 | 0.8667 | 2 | 2 |
97,092 | 2.45973 | 1.25849 | 1.10675 | 4.692 | 73.17 | -0.2459 | -0.0086 | 0.2372 | 1,177.3867 | 0.122374 | -434.054332 | -434.044579 | -434.043635 | -434.08952 | 33.511 | CN=C1NCC1(O)C#N | CN=C1NCC1(O)C#N | true | CCC1CCC1(C)CC | N=C1CCN1 | 125.131 | 31.9245 | -1.12742 | 3 | 2 |
101,196 | 3.74401 | 1.02928 | 0.95625 | 2.4526 | 78.47 | -0.2419 | 0.0648 | 0.3067 | 1,332.353 | 0.18244 | -424.177439 | -424.168557 | -424.167612 | -424.211241 | 34.068 | CCC(O)C1C2COC12 | CCC(O)C1C2COC21 | false | CCC(C)C1C2CCC21 | C1OC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
28,278 | 5.41987 | 1.29682 | 1.05328 | 1.4732 | 70.96 | -0.2158 | -0.0184 | 0.1974 | 1,068.4017 | 0.102762 | -436.718233 | -436.711455 | -436.710511 | -436.749492 | 25.948 | CC1=NC2=COC=C2O1 | Cc1nc2cocc2o1 | false | CC1CC2CCCC2C1 | c1nc2cocc2o1 | 123.111 | 31.012 | 1.72922 | 3 | 0 |
52,022 | 3.15661 | 0.95553 | 0.76657 | 3.6101 | 73.9 | -0.2766 | 0.0029 | 0.2795 | 1,404.7305 | 0.108571 | -420.56843 | -420.558844 | -420.557899 | -420.603692 | 33.53 | O=COCC(C#C)C#C | C#CC(C#C)COC=O | false | CCCCC(CC)CC | 122.123 | 33.172 | 0.042 | 2 | 0 | |
54,239 | 2.35952 | 1.54268 | 1.28827 | 1.9338 | 65.99 | -0.2491 | -0.0335 | 0.2156 | 1,033.6123 | 0.12292 | -475.063399 | -475.054613 | -475.053669 | -475.09689 | 32.825 | NC(=O)C1(O)CCC1=O | NC(=O)C1(O)CCC1=O | true | CC(C)C1(C)CCC1C | O=C1CCC1 | 129.115 | 28.3852 | -1.4343 | 3 | 2 |
95,796 | 2.13412 | 1.68451 | 1.32819 | 2.4254 | 73.6 | -0.2467 | 0.0657 | 0.3123 | 1,078.1394 | 0.18344 | -461.368329 | -461.359407 | -461.358463 | -461.4013 | 34.817 | CC1C(O)COCC1O | CC1C(O)COCC1O | true | CC1CCCC(C)C1C | C1CCOCC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
45,355 | 2.46711 | 1.80394 | 1.22836 | 4.5407 | 65.02 | -0.2616 | -0.0462 | 0.2154 | 985.7025 | 0.11362 | -457.821214 | -457.814142 | -457.813198 | -457.85315 | 26.769 | O=C1OC2CCC(=O)C12 | O=C1CCC2OC(=O)C12 | false | CC1CCC2CC(C)C12 | O=C1CCC2OC(=O)C12 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
2,309 | 4.16364 | 2.07491 | 1.80323 | 0.9913 | 66.1 | -0.227 | 0.0397 | 0.2667 | 770.054 | 0.135012 | -288.570006 | -288.562278 | -288.561334 | -288.601616 | 28.244 | CC1CN1CC#C | C#CCN1CC1C | false | CCCC1CC1C | C1CN1 | 95.145 | 29.868 | 0.3237 | 1 | 0 |
80,751 | 4.33353 | 1.07235 | 1.06198 | 3.5224 | 69.01 | -0.2376 | -0.037 | 0.2006 | 1,177.3282 | 0.13415 | -458.940314 | -458.931828 | -458.930884 | -458.974239 | 30.412 | CC1C2OC(OC12)C=O | CC1C2OC(C=O)OC12 | false | CCC1CC2C(C)C2C1 | C1OC2CC2O1 | 128.127 | 28.762 | -0.0549 | 3 | 0 |
71,715 | 2.36253 | 2.07344 | 1.76945 | 1.1857 | 74.08 | -0.2186 | 0.0641 | 0.2828 | 892.0411 | 0.147729 | -401.863756 | -401.85641 | -401.855466 | -401.894916 | 30.077 | CC12CC3N4C1C4C23O | CC12CC3N4C1C4C32O | false | CC12CC3C4C1C4C32C | C1C2C3C1N1C2C31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
95,698 | 2.80448 | 1.33357 | 1.06939 | 5.2226 | 71.55 | -0.2697 | 0.0291 | 0.2987 | 1,174.6528 | 0.160145 | -460.205766 | -460.197194 | -460.19625 | -460.239552 | 31.728 | CC1CCOC(=O)OC1 | CC1CCOC(=O)OC1 | true | CC1CCCC(C)CC1 | O=C1OCCCCO1 | 130.143 | 31.081 | 1.1794 | 3 | 0 |
48,347 | 2.67412 | 1.33328 | 1.0433 | 1.4715 | 59.75 | -0.279 | -0.0731 | 0.206 | 1,096.2183 | 0.085613 | -493.728912 | -493.720548 | -493.719603 | -493.762908 | 28.674 | O=CC1(CC(=O)O1)C=O | O=CC1(C=O)CC(=O)O1 | false | CCC1(CC)CC(C)C1 | O=C1CCO1 | 128.083 | 25.568 | -0.9301 | 4 | 0 |
2,607 | 12.30541 | 1.01248 | 0.94092 | 3.5663 | 67.34 | -0.2648 | -0.0359 | 0.2289 | 1,108.4508 | 0.065207 | -284.993731 | -284.986669 | -284.985725 | -285.025025 | 24.221 | C#CC#CCC#N | C#CC#CCC#N | true | CCCCCCC | 89.097 | 26.839 | 0.53668 | 1 | 0 | |
128,598 | 2.75479 | 1.5669 | 1.00522 | 4.0993 | 71.28 | -0.2501 | -0.0797 | 0.1704 | 1,099.3829 | 0.099763 | -469.948783 | -469.940806 | -469.939861 | -469.981619 | 28.877 | COC1=CN=NOC1=N | COc1cnnoc1=N | false | CCC1CCCCC1C | N=c1ccnno1 | 127.103 | 26.7047 | -0.44233 | 5 | 1 |
120,022 | 2.48613 | 1.1059 | 0.83238 | 4.6696 | 72.58 | -0.2612 | 0.0131 | 0.2743 | 1,411.6582 | 0.157381 | -460.179521 | -460.169856 | -460.168911 | -460.214994 | 33.722 | COCC1C(C)OC1=O | COCC1C(=O)OC1C | false | CCCC1C(C)CC1C | O=C1CCO1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
27,281 | 3.04071 | 1.63294 | 1.0887 | 2.7224 | 79.87 | -0.1767 | 0.0528 | 0.2295 | 1,103.3571 | 0.149774 | -401.982199 | -401.974228 | -401.973284 | -402.01497 | 29.84 | CC1=C2OCCN2C=C1 | Cc1ccn2c1OCC2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCO2 | 123.155 | 34.664 | 1.18892 | 2 | 0 |
97,898 | 5.36278 | 0.54918 | 0.51488 | 0.8626 | 95.68 | -0.2451 | 0.0433 | 0.2884 | 2,176.7585 | 0.179147 | -349.907599 | -349.896366 | -349.895422 | -349.946925 | 39.437 | CCC#CCC(C)C#C | C#CC(C)CC#CCC | false | CCCCCC(C)CC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
13,417 | 5.5244 | 1.00072 | 0.89392 | 1.3663 | 71.42 | -0.2493 | 0.0795 | 0.3288 | 1,310.1675 | 0.177834 | -386.144456 | -386.135705 | -386.13476 | -386.179 | 31.102 | OCCC1CCCO1 | OCCC1CCCO1 | true | CCCC1CCCC1 | C1CCOC1 | 116.16 | 30.6768 | 0.5478 | 2 | 1 |
24,038 | 4.12775 | 1.03916 | 0.9495 | 3.3588 | 73.18 | -0.266 | -0.0581 | 0.2079 | 1,202.7068 | 0.103585 | -395.792363 | -395.784971 | -395.784027 | -395.827734 | 26.202 | N#CCC1=CN=CN=C1 | N#CCc1cncnc1 | false | CCCC1CCCCC1 | c1cncnc1 | 119.127 | 31.349 | 0.54268 | 3 | 0 |
113,766 | 2.51118 | 1.11179 | 0.90837 | 3.8676 | 77.28 | -0.2352 | 0.0297 | 0.2649 | 1,338.468 | 0.170139 | -440.285471 | -440.275675 | -440.274731 | -440.32034 | 35.457 | CN(C=O)C1CC1CO | CN(C=O)C1CC1CO | true | CCC(C)C1CC1CC | C1CC1 | 129.159 | 32.8078 | -0.5446 | 2 | 1 |
24,431 | 3.4231 | 1.59986 | 1.1362 | 2.385 | 73.84 | -0.1936 | 0.0131 | 0.2067 | 1,038.4351 | 0.140441 | -418.049166 | -418.042305 | -418.041361 | -418.080379 | 27.314 | C1CNC2=C(C1)OC=N2 | c1nc2c(o1)CCCN2 | false | C1CCC2CCCC2C1 | c1nc2c(o1)CCCN2 | 124.143 | 33.3137 | 1.0327 | 3 | 1 |
4,828 | 4.49296 | 1.30221 | 1.08689 | 1.8294 | 80.42 | -0.1854 | 0.0481 | 0.2334 | 1,153.5979 | 0.166059 | -327.980814 | -327.972178 | -327.971234 | -328.014331 | 31.595 | CCC1=CC=C(C)N1 | CCc1ccc(C)[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 109.172 | 34.9077 | 1.88552 | 0 | 1 |
122,925 | 4.7421 | 0.60043 | 0.57896 | 6.6626 | 74.3 | -0.2558 | 0.0235 | 0.2793 | 1,887.7764 | 0.158597 | -456.331611 | -456.321409 | -456.320464 | -456.367964 | 35.7 | OCCNCC(O)C#N | N#CC(O)CNCCO | false | CCCCCC(C)CC | 130.147 | 31.5753 | -1.54722 | 4 | 3 | |
100,862 | 2.238 | 1.12676 | 0.80746 | 2.1671 | 73.38 | -0.2594 | -0.0609 | 0.1984 | 1,420.9531 | 0.154726 | -460.177542 | -460.166881 | -460.165937 | -460.214588 | 36.542 | CCC(O)C(C=O)C=O | CCC(O)C(C=O)C=O | true | CCC(C)C(CC)CC | 130.143 | 31.9158 | -0.2287 | 3 | 1 | |
70,795 | 2.697 | 1.75317 | 1.4459 | 1.3436 | 81.84 | -0.2329 | 0.0968 | 0.3297 | 1,022.1327 | 0.182966 | -387.071961 | -387.064058 | -387.063114 | -387.103607 | 32.622 | CC12CC3CC1C3(C)O2 | CC12CC3CC1C3(C)O2 | true | CC12CC3CC1C3(C)C2 | C1C2CC3C1OC23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
111,935 | 4.08175 | 1.27999 | 1.16784 | 2.8897 | 73.3 | -0.2475 | -0.0523 | 0.1953 | 1,068.0837 | 0.137145 | -417.897761 | -417.890621 | -417.889677 | -417.929443 | 28.25 | OCC1N=C2CC3C1N23 | OCC1N=C2CC3C1N23 | true | CCC1CC2CC3C1C23 | C1N=C2CC3C1N23 | 124.143 | 32.3408 | -0.7841 | 3 | 1 |
13,322 | 5.2773 | 1.14199 | 1.02295 | 2.8419 | 68.43 | -0.2367 | -0.0347 | 0.2021 | 1,123.6124 | 0.129403 | -383.748521 | -383.740536 | -383.739592 | -383.782619 | 27.292 | O=CCC1=CCOC1 | O=CCC1=CCOC1 | true | CCCC1CCCC1 | C1=CCOC1 | 112.128 | 29.583 | 0.532 | 2 | 0 |
21,660 | 3.54956 | 1.87059 | 1.22674 | 2.8839 | 63.5 | -0.2243 | -0.0378 | 0.1866 | 899.5038 | 0.097697 | -394.814647 | -394.80765 | -394.806706 | -394.845823 | 25.75 | NC1=NNC=C1C=O | Nc1n[nH]cc1C=O | false | CCC1CCCC1C | c1cn[nH]c1 | 111.104 | 28.3876 | -0.1956 | 3 | 2 |
110,167 | 2.5719 | 1.22009 | 0.89146 | 1.7649 | 78.55 | -0.2388 | 0.0243 | 0.2631 | 1,296.1248 | 0.134041 | -417.945218 | -417.935893 | -417.934948 | -417.979566 | 33.801 | COC1C(NC1=N)C#C | C#CC1NC(=N)C1OC | false | CCC1CC(C)C1CC | N=C1CCN1 | 124.143 | 34.2804 | -0.41633 | 2 | 2 |
128,748 | 7.10967 | 0.76751 | 0.69581 | 5.2897 | 75.46 | -0.2442 | -0.0597 | 0.1845 | 1,526.4136 | 0.099491 | -469.975843 | -469.967355 | -469.966411 | -470.011266 | 28.349 | COC=NC1=CN=NO1 | COC=Nc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 127.103 | 29.459 | 0.3758 | 5 | 0 |
38,439 | 4.11386 | 1.34803 | 1.2349 | 0.5473 | 68.41 | -0.2442 | 0.0139 | 0.2581 | 1,006.3866 | 0.125466 | -437.853673 | -437.846708 | -437.845764 | -437.885457 | 26.791 | C1C2OC2C11COC=N1 | C1=NC2(CO1)CC1OC12 | false | C1CCC2(C1)CC1CC12 | C1=NC2(CO1)CC1OC12 | 125.127 | 30.453 | -0.0452 | 3 | 0 |
31,843 | 4.82012 | 0.98158 | 0.82394 | 1.0781 | 88.47 | -0.208 | 0.0049 | 0.2129 | 1,412.0799 | 0.159898 | -385.95807 | -385.949277 | -385.948333 | -385.992465 | 32.473 | COC1=CC=C(C)C=C1 | COc1ccc(C)cc1 | false | CCC1CCC(C)CC1 | c1ccccc1 | 122.167 | 37.731 | 2.00362 | 1 | 0 |
82,599 | 3.72488 | 1.30095 | 1.23402 | 1.735 | 81.35 | -0.2432 | 0.0752 | 0.3184 | 1,108.0283 | 0.184646 | -387.054494 | -387.046805 | -387.04586 | -387.086166 | 31.725 | CC1C2CC3C(O)C2C13 | CC1C2CC3C(O)C2C13 | true | CC1C2CC3C(C)C2C13 | C1C2CC3C1CC23 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
82,984 | 2.66158 | 2.01277 | 1.65954 | 3.0778 | 66.15 | -0.2399 | 0.062 | 0.3019 | 868.8814 | 0.13776 | -458.927964 | -458.921121 | -458.920177 | -458.959135 | 27.271 | OC1C2OC3COC1C23 | OC1C2OCC3OC1C32 | false | CC1C2CCC3CC1C32 | C1OC2CC3OC1C23 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
37,802 | 2.38321 | 2.05469 | 1.59486 | 1.2451 | 79.76 | -0.2218 | 0.0731 | 0.2949 | 954.834 | 0.187363 | -387.097938 | -387.091092 | -387.090148 | -387.128759 | 29.167 | C1C2C3CCCC1OC23 | C1CC2CC3C(C1)C3O2 | false | C1CC2CC3C(C1)C3C2 | C1CC2CC3C(C1)C3O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
15,265 | 3.53552 | 1.18865 | 1.06997 | 1.2983 | 78.79 | -0.2441 | 0.0608 | 0.3049 | 1,247.2647 | 0.198828 | -350.195377 | -350.185477 | -350.184533 | -350.230396 | 35.879 | CCC1C(O)C1CC | CCC1C(O)C1CC | true | CCC1C(C)C1CC | C1CC1 | 114.188 | 33.5688 | 1.4133 | 1 | 1 |
46,874 | 2.51852 | 1.85475 | 1.29455 | 6.6759 | 62.85 | -0.2545 | -0.0703 | 0.1842 | 947.9392 | 0.101893 | -473.833652 | -473.826463 | -473.825519 | -473.865648 | 26.787 | O=C1OCC2NC2C1=O | O=C1OCC2NC2C1=O | true | CC1CCC2CC2C1C | O=C1OCC2NC2C1=O | 127.099 | 26.6777 | -1.5473 | 4 | 1 |
32,425 | 2.93548 | 1.22584 | 0.93142 | 1.673 | 79.69 | -0.1956 | 0.0286 | 0.2242 | 1,299.7818 | 0.157826 | -423.064252 | -423.054516 | -423.053572 | -423.098928 | 35.06 | CCC1=COC(C)=C1O | CCc1coc(C)c1O | false | CCC1CCC(C)C1C | c1ccoc1 | 126.155 | 34.4878 | 1.85602 | 2 | 1 |
119,949 | 2.51178 | 0.93426 | 0.80776 | 3.6643 | 77.61 | -0.2461 | 0.0094 | 0.2555 | 1,490.5049 | 0.168826 | -440.274705 | -440.264443 | -440.263499 | -440.310592 | 35.926 | CC1C(CCO)N1C=O | CC1C(CCO)N1C=O | true | CCCC1C(C)C1CC | C1CN1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
52,026 | 2.56986 | 0.81904 | 0.64814 | 3.0145 | 76.87 | -0.2556 | -0.0462 | 0.2094 | 1,642.446 | 0.131097 | -421.805775 | -421.795514 | -421.79457 | -421.843002 | 34.636 | O=CCCC(C=O)C#C | C#CC(C=O)CCC=O | false | CCCCC(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
93,660 | 2.42399 | 1.52954 | 1.22359 | 0.9606 | 71.1 | -0.2512 | -0.0375 | 0.2137 | 1,101.3299 | 0.157038 | -460.189117 | -460.179756 | -460.178811 | -460.223 | 34.939 | CC1OCC(C)(O)C1=O | CC1OCC(C)(O)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
26,541 | 2.36437 | 1.84527 | 1.04317 | 5.8766 | 76.98 | -0.2024 | -0.0175 | 0.1849 | 1,089.5774 | 0.125898 | -437.962572 | -437.954596 | -437.953652 | -437.99509 | 30.31 | CC1=C(O)C(=O)C=CN1 | Cc1[nH]ccc(=O)c1O | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 125.127 | 33.4645 | 0.38892 | 2 | 2 |
50,358 | 4.95096 | 1.0848 | 0.93457 | 2.4204 | 76.36 | -0.2197 | -0.0258 | 0.1939 | 1,199.1112 | 0.125487 | -437.86316 | -437.855706 | -437.854762 | -437.895558 | 27.648 | O=CN1CC2OCC2=C1 | O=CN1C=C2COC2C1 | false | CCC1CC2CCC2C1 | C1=C2COC2CN1 | 125.127 | 30.593 | -0.2589 | 2 | 0 |
26,434 | 4.21319 | 1.06831 | 0.91632 | 3.2934 | 74.71 | -0.2191 | -0.0026 | 0.2165 | 1,242.3775 | 0.12464 | -437.934483 | -437.92617 | -437.925226 | -437.968373 | 29.615 | CN(C=O)C1=CC=CO1 | CN(C=O)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 125.127 | 33.175 | 0.8722 | 2 | 0 |
96,252 | 2.31721 | 1.46917 | 1.01004 | 1.2598 | 87.16 | -0.2356 | 0.0106 | 0.2462 | 1,262.5696 | 0.207238 | -388.293242 | -388.284358 | -388.283414 | -388.326319 | 35.243 | CC1CCCC=CCO1 | CC1CCCC=CCO1 | true | CC1CCCCCCC1 | C1=CCOCCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
112,629 | 2.61874 | 1.0769 | 0.86108 | 1.2791 | 89.21 | -0.2145 | 0.0397 | 0.2542 | 1,449.2469 | 0.204758 | -388.317031 | -388.306763 | -388.305819 | -388.352221 | 37.971 | CC1=C(C)CC(CO)C1 | CC1=C(C)CC(CO)C1 | true | CCC1CC(C)C(C)C1 | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
67,061 | 2.95014 | 1.46548 | 1.0299 | 2.0641 | 82.12 | -0.2083 | -0.0238 | 0.1845 | 1,142.8079 | 0.137063 | -418.033036 | -418.02492 | -418.023975 | -418.065634 | 31.786 | NC12C3CC1(C3)OC2=N | N=C1OC23CC(C2)C13N | false | CC1CC23CC(C2)C13C | N=C1OC23CC(C2)C13 | 124.143 | 31.1851 | -0.14623 | 3 | 2 |
73,019 | 2.85343 | 1.46779 | 1.17664 | 1.7089 | 68.13 | -0.2362 | 0.0516 | 0.2878 | 1,059.0981 | 0.134917 | -458.872796 | -458.86476 | -458.863816 | -458.905544 | 30.056 | OC12COC1C21COC1 | OC12COC1C21COC1 | true | CC12CCC1C21CCC1 | C1OC2C1C21COC1 | 128.127 | 27.9418 | -0.8535 | 3 | 1 |
42,667 | 2.62831 | 1.98204 | 1.78433 | 3.6719 | 63.57 | -0.2344 | -0.0255 | 0.2089 | 833.7986 | 0.114971 | -457.764754 | -457.758465 | -457.757521 | -457.795428 | 25.126 | O=C1C2C3COC1OC23 | O=C1C2OCC3C(O2)C13 | false | CC1C2CCC3C(C2)C13 | O=C1C2OCC3C(O2)C13 | 126.111 | 26.6 | -0.4434 | 3 | 0 |
36,422 | 3.65011 | 1.08387 | 1.02025 | 4.6659 | 74.67 | -0.2735 | 0.0363 | 0.3098 | 1,201.436 | 0.149315 | -401.963749 | -401.95593 | -401.954986 | -401.996471 | 29.83 | N#CCC1CC2OC2C1 | N#CCC1CC2OC2C1 | true | CCCC1CC2CC2C1 | C1CC2OC2C1 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
105,934 | 3.28179 | 1.63826 | 1.4382 | 2.2351 | 73.81 | -0.2328 | 0.0741 | 0.3069 | 953.326 | 0.14934 | -401.855845 | -401.848863 | -401.847919 | -401.887392 | 28.239 | OCC12C3C4C(CC14)N23 | OCC12C3CC4C3C1N42 | false | CCC12C3CC4C3C1C42 | C1C2C3C1N1C2C31 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
111,804 | 2.90588 | 1.33628 | 1.27498 | 1.4681 | 76.94 | -0.241 | 0.0796 | 0.3206 | 1,127.3077 | 0.184661 | -424.228981 | -424.221 | -424.220056 | -424.261605 | 31.411 | CCC1C2COC1CO2 | CCC1C2COC1CO2 | true | CCC1C2CCC1CC2 | C1OC2COC1C2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
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