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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
87,729 | 3.14287 | 1.13285 | 0.96121 | 1.2851 | 86.3 | -0.2182 | 0.026 | 0.2442 | 1,308.87 | 0.182295 | -387.08762 | -387.078643 | -387.077699 | -387.121522 | 34.834 | CC1CC2(CC2O)C=C1 | CC1C=CC2(C1)CC2O | false | CC1CCC2(C1)CC2C | C1=CC2(CC1)CC2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
94,198 | 2.66328 | 1.2461 | 1.16891 | 1.6762 | 85 | -0.2426 | 0.0853 | 0.3278 | 1,237.729 | 0.204585 | -388.270585 | -388.260898 | -388.259954 | -388.305135 | 36.841 | CC1COC1(C)C1CC1 | CC1COC1(C)C1CC1 | true | CC1CCC1(C)C1CC1 | C1CC(C2CC2)O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
76,828 | 2.90949 | 1.5924 | 1.31101 | 1.8087 | 69.83 | -0.246 | -0.0091 | 0.2369 | 990.6911 | 0.136698 | -458.922023 | -458.914454 | -458.91351 | -458.953875 | 29.767 | OC1C(O)C2=CCOC12 | OC1C2=CCOC2C1O | false | CC1C(C)C2CCCC12 | C1=C2CCC2OC1 | 128.127 | 29.8366 | -0.953 | 3 | 2 |
63,411 | 3.14362 | 1.15502 | 1.0247 | 4.7558 | 68.47 | -0.2522 | -0.0437 | 0.2086 | 1,189.0844 | 0.12186 | -475.060133 | -475.050907 | -475.049963 | -475.094393 | 32.47 | CC1(O)CN(C=O)C1=O | CC1(O)CN(C=O)C1=O | true | CCC1CC(C)(C)C1C | O=C1CCN1 | 129.115 | 28.4008 | -1.264 | 3 | 1 |
101,657 | 3.19724 | 0.72912 | 0.67896 | 2.1789 | 84.02 | -0.2719 | -0.0356 | 0.2363 | 1,766.0069 | 0.202582 | -425.445948 | -425.434868 | -425.433924 | -425.483138 | 39.647 | CCC(C)CC(O)C=O | CCC(C)CC(O)C=O | true | CCC(C)CC(C)CC | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
104,274 | 2.32708 | 1.33048 | 1.09295 | 3.2533 | 70.35 | -0.2525 | 0.0166 | 0.2691 | 1,158.9289 | 0.133054 | -458.893456 | -458.884119 | -458.883174 | -458.927647 | 34.397 | OCC1(O)COC1C#C | C#CC1OCC1(O)CO | false | CCC1CCC1(C)CC | C1COC1 | 128.127 | 30.6086 | -1.2582 | 3 | 2 |
103,680 | 3.44808 | 0.84215 | 0.78425 | 3.1073 | 87.29 | -0.2441 | -0.0201 | 0.224 | 1,565.0347 | 0.203774 | -388.301574 | -388.291457 | -388.290513 | -388.336842 | 37.722 | CCC1(C)CC(C1)C=O | CCC1(C)CC(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
106,682 | 2.61414 | 1.25111 | 1.06466 | 0.7591 | 87.02 | -0.2374 | 0.093 | 0.3304 | 1,291.3805 | 0.203793 | -388.262601 | -388.252573 | -388.251629 | -388.297151 | 37.752 | COC12CC1(C)C(C)C2 | COC12CC(C)C1(C)C2 | false | CCC12CC(C)C1(C)C2 | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
110,151 | 2.41163 | 1.17075 | 0.84948 | 2.2036 | 77.82 | -0.2605 | -0.0407 | 0.2198 | 1,350.7463 | 0.146256 | -401.9796 | -401.970377 | -401.969433 | -402.014306 | 33.098 | CCC1C(CC1=O)C#N | CCC1C(=O)CC1C#N | false | CCC1CC(C)C1CC | O=C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
45,326 | 3.30403 | 1.449 | 1.10923 | 4.0988 | 72.08 | -0.2584 | 0.0042 | 0.2627 | 1,070.2986 | 0.138234 | -421.868105 | -421.860808 | -421.859864 | -421.900551 | 27.871 | O=C1OC2CC=CCC12 | O=C1OC2CC=CCC12 | true | CC1CC2CCCCC12 | O=C1OC2CC=CCC12 | 124.139 | 31.744 | 0.878 | 2 | 0 |
113,685 | 3.65975 | 0.85166 | 0.77858 | 1.5129 | 74 | -0.2577 | 0.0102 | 0.2679 | 1,511.0998 | 0.157651 | -460.176918 | -460.166885 | -460.165941 | -460.212864 | 34.888 | COC(=O)C1CC1CO | COC(=O)C1CC1CO | true | CCC(C)C1CC1CC | C1CC1 | 130.143 | 30.6988 | -0.2122 | 3 | 1 |
114,347 | 2.67848 | 1.50902 | 1.32105 | 2.1721 | 70.81 | -0.2218 | 0.0742 | 0.2961 | 1,054.8118 | 0.159729 | -460.140647 | -460.132388 | -460.131444 | -460.173474 | 31.675 | COC1CC2C(O)C2O1 | COC1CC2C(O)C2O1 | true | CCC1CC2C(C)C2C1 | C1CC2CC2O1 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
82,129 | 3.43837 | 1.18443 | 1.0175 | 4.9353 | 67.9 | -0.27 | 0.037 | 0.3071 | 1,146.5823 | 0.123961 | -437.85304 | -437.84494 | -437.843996 | -437.886382 | 29.955 | OC1C2OC2C1CC#N | N#CCC1C(O)C2OC12 | false | CCCC1C(C)C2CC12 | C1CC2OC12 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
29,206 | 3.06628 | 1.44203 | 0.98867 | 5.8639 | 78.57 | -0.2062 | -0.0543 | 0.1519 | 1,148.8266 | 0.124689 | -434.092839 | -434.084499 | -434.083554 | -434.125847 | 31.414 | CC1=NC(=N)OC=C1N | Cc1nc(=N)occ1N | false | CC1CCC(C)C(C)C1 | N=c1nccco1 | 125.131 | 31.5071 | 0.04469 | 4 | 2 |
84,174 | 3.5215 | 1.18481 | 0.97911 | 3.5605 | 80.88 | -0.2421 | -0.0571 | 0.185 | 1,218.6812 | 0.148208 | -401.946949 | -401.938851 | -401.937907 | -401.979677 | 30.753 | CC1C=C(C=O)C2NC12 | CC1C=C(C=O)C2NC12 | true | CCC1CC(C)C2CC12 | C1=CC2NC2C1 | 123.155 | 34.0227 | 0.1018 | 2 | 1 |
80,155 | 2.52244 | 1.643 | 1.32343 | 5.239 | 69.22 | -0.2399 | -0.0835 | 0.1564 | 1,000.5768 | 0.123781 | -437.901057 | -437.893127 | -437.892182 | -437.93389 | 29.586 | CC1C2CC(=O)C(=O)N12 | CC1C2CC(=O)C(=O)N12 | true | CC1CC2C(C)C2C1C | O=C1CC2CN2C1=O | 125.127 | 29.72 | -0.4415 | 2 | 0 |
43,915 | 4.22702 | 1.1867 | 1.08583 | 4.1124 | 82.04 | -0.2395 | -0.0323 | 0.2072 | 1,155.9512 | 0.149196 | -401.964596 | -401.957085 | -401.956141 | -401.996657 | 29.674 | N=C1OC2(CCC2)C=C1 | N=C1C=CC2(CCC2)O1 | false | CC1CCC2(CCC2)C1 | N=C1C=CC2(CCC2)O1 | 123.155 | 34.5337 | 1.47277 | 2 | 1 |
20,486 | 5.22225 | 2.27281 | 1.60017 | 4.6443 | 48.75 | -0.2651 | -0.0408 | 0.2243 | 693.1758 | 0.061583 | -450.516838 | -450.511337 | -450.510393 | -450.54689 | 19.823 | C1OC2=NON=C2O1 | C1Oc2nonc2O1 | false | C1CC2CCCC2C1 | C1Oc2nonc2O1 | 114.06 | 20.421 | -0.2017 | 5 | 0 |
75,254 | 3.09003 | 1.63339 | 1.29838 | 1.7614 | 81.74 | -0.2275 | 0.0217 | 0.2493 | 1,033.0013 | 0.159679 | -385.818005 | -385.810669 | -385.809725 | -385.849339 | 30.098 | CC1=CCC23CC(O2)C13 | CC1=CCC23CC(O2)C13 | true | CC1CCC23CC(C2)C13 | C1=CC2C3CC2(C1)O3 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
77,159 | 2.91762 | 1.1936 | 0.99296 | 4.4693 | 72.98 | -0.2464 | 0.0312 | 0.2776 | 1,231.4645 | 0.146833 | -439.084435 | -439.075592 | -439.074648 | -439.118645 | 32.043 | CC1C(NC1=O)C1CO1 | CC1C(=O)NC1C1CO1 | false | CC1CC(C2CC2)C1C | O=C1CC(C2CO2)N1 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
112,257 | 2.57564 | 1.08883 | 0.85418 | 3.4832 | 79.06 | -0.2471 | -0.0282 | 0.219 | 1,413.9929 | 0.181114 | -424.235984 | -424.226203 | -424.225259 | -424.271117 | 35.889 | CCC1CC(=O)C1CO | CCC1CC(=O)C1CO | true | CCC1CC(C)C1CC | O=C1CCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
124,642 | 4.41418 | 0.92887 | 0.85076 | 4.1818 | 71.35 | -0.245 | -0.0555 | 0.1895 | 1,372.093 | 0.134871 | -451.27833 | -451.269522 | -451.268577 | -451.312522 | 31.781 | CC(C)NC1=NON=N1 | CC(C)Nc1nnon1 | false | CC(C)CC1CCCC1 | c1nnon1 | 128.135 | 30.8517 | 0.2849 | 5 | 1 |
18,267 | 4.29635 | 1.56333 | 1.30766 | 1.873 | 70.92 | -0.2299 | 0.0811 | 0.311 | 985.8062 | 0.166924 | -365.030945 | -365.023368 | -365.022424 | -365.062873 | 28.763 | COC1CCN2CC12 | COC1CCN2CC12 | true | CCC1CCC2CC12 | C1CC2CN2C1 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
132,134 | 3.12094 | 1.47115 | 0.99984 | 1.8717 | 64.06 | -0.2249 | -0.0656 | 0.1593 | 1,048.6602 | 0.076988 | -513.925639 | -513.91842 | -513.917476 | -513.957717 | 26.85 | OC1=C(F)C=NC(=N)O1 | N=c1ncc(F)c(O)o1 | false | CC1CCC(C)C(C)C1 | N=c1nccco1 | 130.078 | 23.9805 | -0.00123 | 4 | 2 |
48,408 | 2.3482 | 1.6923 | 1.2511 | 2.9791 | 66.2 | -0.2504 | -0.06 | 0.1904 | 1,007.2289 | 0.109327 | -457.72143 | -457.713256 | -457.712312 | -457.754637 | 29.422 | O=CC1(OC2CC12)C=O | O=CC1(C=O)OC2CC21 | false | CCC1(CC)CC2CC21 | C1OC2CC12 | 126.111 | 27.839 | -0.4583 | 3 | 0 |
2,267 | 3.65538 | 2.78002 | 2.10152 | 1.8257 | 63.91 | -0.2434 | 0.0891 | 0.3325 | 711.1745 | 0.147348 | -309.693471 | -309.686309 | -309.685365 | -309.724089 | 27.144 | CC1CC2OC12C | CC1CC2OC12C | true | CC1CC2CC12C | C1CC2OC12 | 98.145 | 27.059 | 1.1837 | 1 | 0 |
70,577 | 2.51495 | 1.7106 | 1.36722 | 1.9803 | 81.59 | -0.2178 | 0.0716 | 0.2894 | 1,048.317 | 0.185178 | -383.229532 | -383.221727 | -383.220783 | -383.261219 | 32.128 | CC12NC1CCN1CC21 | CC12NC1CCN1CC12 | false | CC12CC1CCC1CC12 | C1CN2CC2C2NC12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
35,052 | 2.2858 | 1.45111 | 1.40614 | 0.781 | 87.45 | -0.237 | 0.0457 | 0.2827 | 1,101.2979 | 0.184592 | -349.930347 | -349.922097 | -349.921152 | -349.962843 | 33.209 | C#CC1C2CCCCC12 | C#CC1C2CCCCC12 | true | CCC1C2CCCCC12 | C1CCC2CC2C1 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
101,410 | 3.05025 | 1.07464 | 0.94828 | 3.2014 | 71.16 | -0.2757 | 0.0039 | 0.2796 | 1,308.4136 | 0.158341 | -460.191849 | -460.182523 | -460.181579 | -460.226462 | 33.763 | CCC(O)C1COC1=O | CCC(O)C1COC1=O | true | CCC(C)C1CCC1C | O=C1CCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
50,434 | 2.69581 | 1.44215 | 1.10276 | 3.5712 | 81.8 | -0.2277 | -0.0372 | 0.1905 | 1,125.5684 | 0.149799 | -401.980575 | -401.972589 | -401.971645 | -402.014003 | 29.983 | O=CN1CC=CC=CC1 | O=CN1CC=CC=CC1 | true | CCC1CCCCCC1 | C1=CCNCC=C1 | 123.155 | 35.917 | 0.5708 | 1 | 0 |
375 | 7.1361 | 2.21726 | 1.80468 | 3.3465 | 50.37 | -0.3028 | 0.0117 | 0.3145 | 670.8765 | 0.107081 | -286.50404 | -286.497024 | -286.49608 | -286.534653 | 24.136 | CCC(O)C#N | CCC(O)C#N | true | CCC(C)CC | 85.106 | 21.9108 | 0.28088 | 2 | 1 | |
82,020 | 2.61517 | 1.45016 | 1.32245 | 3.7487 | 70.6 | -0.2362 | 0.0285 | 0.2646 | 1,025.8444 | 0.12255 | -437.79181 | -437.783296 | -437.782352 | -437.824994 | 32.666 | OC1C2NC2C1(O)C#C | C#CC1(O)C(O)C2NC21 | false | CCC1(C)C(C)C2CC21 | C1CC2NC12 | 125.127 | 30.5013 | -1.9344 | 3 | 3 |
20,847 | 3.0179 | 1.85573 | 1.26223 | 1.9648 | 73.89 | -0.2274 | 0.0311 | 0.2585 | 1,000.5652 | 0.154876 | -344.021898 | -344.013492 | -344.012548 | -344.055382 | 30.292 | CCC1=NNC=C1C | CCc1n[nH]cc1C | false | CCC1CCCC1C | c1cn[nH]c1 | 110.16 | 32.7027 | 1.28052 | 1 | 1 |
46,826 | 2.59711 | 1.6621 | 1.19476 | 6.8177 | 70.48 | -0.2626 | 0.0004 | 0.263 | 1,015.2334 | 0.114845 | -416.853478 | -416.845979 | -416.845035 | -416.885555 | 28.261 | O=C1NCC2CC12C#N | N#CC12CC1CNC2=O | false | CCC12CC1CCC2C | O=C1NCC2CC12 | 122.127 | 29.1627 | -0.35392 | 2 | 1 |
117,915 | 2.39274 | 0.95952 | 0.72567 | 2.4986 | 72.95 | -0.2672 | -0.0735 | 0.1937 | 1,506.4425 | 0.132029 | -458.930528 | -458.920297 | -458.919353 | -458.966569 | 35.79 | OCCC(O)C(=O)C#C | C#CC(=O)C(O)CCO | false | CCCC(C)C(C)CC | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
105,419 | 2.10745 | 1.43214 | 1.09103 | 3.1855 | 75.34 | -0.2494 | 0.0207 | 0.2701 | 1,195.3341 | 0.170528 | -440.295823 | -440.286345 | -440.285401 | -440.330265 | 34.982 | OCC1(CCC1)NC=O | O=CNC1(CO)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 129.159 | 32.8675 | -0.3526 | 2 | 2 |
68,636 | 2.47124 | 1.61104 | 1.34906 | 3.4292 | 78.81 | -0.2322 | -0.0316 | 0.2006 | 1,051.838 | 0.171726 | -403.124288 | -403.116151 | -403.115206 | -403.156796 | 31.788 | CC12CN(CC1)C2C=O | CC12CCN(C1)C2C=O | false | CCC1C2CCC1(C)C2 | C1CN2CC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
97,377 | 3.30313 | 0.96365 | 0.77515 | 3.415 | 85.93 | -0.2341 | -0.0533 | 0.1808 | 1,486.518 | 0.145109 | -435.269495 | -435.259319 | -435.258375 | -435.305397 | 35.06 | CN=CNC(C=O)=NC | CN=CNC(C=O)=NC | true | CCCCC(CC)CC | 127.147 | 36.9747 | -0.5387 | 3 | 1 | |
125,506 | 3.56065 | 1.19655 | 0.90058 | 3.3177 | 70.42 | -0.2554 | -0.056 | 0.1994 | 1,208.1872 | 0.100968 | -470.03422 | -470.02615 | -470.025206 | -470.067217 | 28.777 | CC1=NN(C=O)N=C1O | Cc1nn(C=O)nc1O | false | CCC1CC(C)C(C)C1 | c1cn[nH]n1 | 127.103 | 28.5723 | -0.66958 | 5 | 1 |
61,250 | 3.22703 | 0.95954 | 0.92411 | 5.4969 | 76.56 | -0.2166 | 0.0321 | 0.2487 | 1,339.0208 | 0.157842 | -419.1713 | -419.161588 | -419.160643 | -419.206255 | 35.214 | CN(CC#N)C1CC1O | CN(CC#N)C1CC1O | true | CCCC(C)C1CC1C | C1CC1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
18,010 | 4.25903 | 1.35204 | 1.21987 | 0.1428 | 81.42 | -0.2591 | 0.0809 | 0.3401 | 1,110.1842 | 0.201458 | -313.049409 | -313.041278 | -313.040334 | -313.082147 | 31.418 | CCC1CC2CCC12 | CCC1CC2CCC12 | true | CCC1CC2CCC12 | C1CC2CCC12 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
58,421 | 1.87657 | 1.30117 | 1.19367 | 1.3884 | 88.81 | -0.2504 | 0.0709 | 0.3214 | 1,307.4586 | 0.225963 | -389.487054 | -389.475521 | -389.474576 | -389.523022 | 42.781 | CC(O)C1(C)C(C)C1C | CC(O)C1(C)C(C)C1C | true | CC(C)C1(C)C(C)C1C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
31,101 | 3.35464 | 1.19734 | 0.90614 | 1.8268 | 64.39 | -0.1886 | 0.0342 | 0.2228 | 1,208.7629 | 0.113503 | -491.107867 | -491.099465 | -491.098521 | -491.140882 | 31.205 | NC1=C(CO)N=C(O)O1 | Nc1oc(O)nc1CO | false | CCC1CC(C)CC1C | c1cocn1 | 130.103 | 28.503 | -0.5453 | 5 | 3 |
24,116 | 4.80202 | 0.9638 | 0.86472 | 1.3943 | 77.67 | -0.2357 | 0.0079 | 0.2436 | 1,350.1095 | 0.149184 | -401.97069 | -401.962727 | -401.961783 | -402.004779 | 29.459 | C(C1CC1)C1=NC=CO1 | c1coc(CC2CC2)n1 | false | C1CCC(CC2CC2)C1 | c1coc(CC2CC2)n1 | 123.155 | 32.931 | 1.6271 | 2 | 0 |
90,019 | 2.8576 | 1.51655 | 1.18331 | 2.1547 | 68.85 | -0.2578 | -0.0454 | 0.2124 | 1,049.4705 | 0.134856 | -458.944985 | -458.937027 | -458.936083 | -458.977453 | 30.605 | OC1CC2(C1)OCC2=O | O=C1COC12CC(O)C2 | false | CC1CC2(CCC2C)C1 | O=C1COC12CCC2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
111,689 | 2.35545 | 1.36555 | 1.14926 | 2.4392 | 82.23 | -0.2157 | 0.0666 | 0.2824 | 1,213.4683 | 0.194881 | -404.326623 | -404.317444 | -404.316499 | -404.3612 | 34.898 | CCN1C2CCC(O)C12 | CCN1C2CCC(O)C21 | false | CCC1C2CCC(C)C12 | C1CC2NC2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
48,122 | 2.89334 | 1.28008 | 0.9075 | 4.466 | 76.07 | -0.254 | -0.0757 | 0.1783 | 1,222.8931 | 0.123656 | -434.060219 | -434.051596 | -434.050652 | -434.094544 | 30.53 | N=C(C=O)N1CCC1=N | N=C(C=O)N1CCC1=N | true | CCC(C)C1CCC1C | N=C1CCN1 | 125.131 | 32.8404 | -0.15446 | 3 | 2 |
37,908 | 3.31872 | 2.25418 | 2.0865 | 3.0304 | 68.12 | -0.2334 | -0.043 | 0.1905 | 736.4197 | 0.115505 | -416.687162 | -416.681791 | -416.680847 | -416.716576 | 23.038 | C1N=C2C3OC4C1N2C34 | C1N=C2C3OC4C1N2C34 | true | C1CC2C3CC4C1C2C43 | C1N=C2C3OC4C1N2C34 | 122.127 | 30.378 | -0.7677 | 3 | 0 |
44,966 | 2.6502 | 1.78358 | 1.6065 | 3.6045 | 66.14 | -0.2674 | 0.0045 | 0.2719 | 907.9379 | 0.139716 | -459.019314 | -459.012716 | -459.011772 | -459.050182 | 26.715 | O=C1OC2CC1CCO2 | O=C1OC2CC1CCO2 | true | CC1CC2CCCC1C2 | O=C1OC2CC1CCO2 | 128.127 | 28.556 | 0.2959 | 3 | 0 |
92,641 | 3.27643 | 1.32434 | 1.02536 | 2.0685 | 78.89 | -0.2337 | 0.0174 | 0.2511 | 1,165.1488 | 0.160619 | -423.005997 | -422.998103 | -422.997158 | -423.03826 | 30.994 | OC1CC2COCC=C12 | OC1CC2COCC=C12 | true | CC1CC2CCCCC12 | C1=C2CCC2COC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
71,192 | 2.54429 | 1.69095 | 1.3985 | 1.1549 | 74.96 | -0.239 | -0.0297 | 0.2093 | 994.8273 | 0.147048 | -401.903519 | -401.895574 | -401.89463 | -401.936077 | 30.278 | CC12CC3C(C1C=O)N23 | CC12CC3C(C1C=O)N32 | false | CCC1C2C3CC1(C)C32 | C1C2CC3C1N23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
770 | 9.39312 | 3.67878 | 2.65177 | 3.1792 | 44.1 | -0.2328 | 0.0029 | 0.2357 | 457.8147 | 0.07509 | -301.341304 | -301.336451 | -301.335506 | -301.36923 | 17.997 | NC1=NOC=C1 | Nc1ccon1 | false | CC1CCCC1 | c1cnoc1 | 84.078 | 20.9154 | 0.2568 | 3 | 1 |
65,560 | 3.7647 | 0.91471 | 0.8773 | 1.6509 | 85.8 | -0.261 | 0.0806 | 0.3416 | 1,448.1568 | 0.205086 | -388.262061 | -388.252633 | -388.251689 | -388.296596 | 35.867 | CC1(CC2CO2)CCC1 | CC1(CC2CO2)CCC1 | true | CC1(CC2CC2)CCC1 | C1CC(CC2CO2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
70,133 | 2.39972 | 1.99225 | 1.24814 | 2.8376 | 74.66 | -0.2153 | -0.008 | 0.2072 | 1,001.1748 | 0.138004 | -418.035521 | -418.027823 | -418.026879 | -418.067383 | 30.302 | CC12NC1C=CNC2=O | CC12NC1C=CNC2=O | true | CC1CCCC2CC12C | O=C1NC=CC2NC12 | 124.143 | 32.6114 | -0.6396 | 2 | 2 |
38,452 | 3.64042 | 1.32859 | 1.20357 | 0.8879 | 78.54 | -0.2266 | 0.0821 | 0.3087 | 1,102.7951 | 0.172819 | -403.109109 | -403.101442 | -403.100497 | -403.141591 | 30.436 | C1C2NC2C11CCCO1 | C1COC2(C1)CC1NC12 | false | C1CCC2(C1)CC1CC12 | C1COC2(C1)CC1NC12 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
55,549 | 3.19781 | 1.00342 | 0.81949 | 3.6032 | 67.41 | -0.2483 | -0.0505 | 0.1977 | 1,353.8861 | 0.12275 | -475.046838 | -475.037903 | -475.036959 | -475.081928 | 31.816 | NC(=O)CC(=O)C1CO1 | NC(=O)CC(=O)C1CO1 | true | CC(C)CC(C)C1CC1 | C1CO1 | 129.115 | 28.5584 | -1.1703 | 3 | 1 |
23,991 | 5.60067 | 0.9599 | 0.81946 | 3.1691 | 90.77 | -0.2177 | -0.0378 | 0.1799 | 1,299.5287 | 0.089071 | -378.448891 | -378.441054 | -378.44011 | -378.481221 | 29.523 | C#CC1=CN=C(N1)C#C | C#Cc1cnc(C#C)[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 116.123 | 34.4577 | 0.3723 | 1 | 1 |
102,779 | 2.10264 | 1.15778 | 0.91081 | 2.4948 | 77.15 | -0.2506 | -0.0286 | 0.222 | 1,377.3745 | 0.168266 | -440.340501 | -440.329844 | -440.3289 | -440.377291 | 36.829 | CCC(NC=O)C(C)=O | CCC(NC=O)C(C)=O | true | CCCC(CC)C(C)C | 129.159 | 33.9597 | 0.1 | 2 | 1 | |
83,249 | 1.73496 | 1.64707 | 1.44332 | 0.1103 | 92.03 | -0.2482 | 0.0783 | 0.3265 | 1,185.5636 | 0.229616 | -352.370672 | -352.360891 | -352.359946 | -352.404445 | 38.161 | CC1C2CCC(C)C12C | CC1CCC2C(C)C12C | false | CC1CCC2C(C)C12C | C1CC2CC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
101,076 | 2.30164 | 1.19088 | 1.03293 | 2.9974 | 72.53 | -0.2671 | 0.014 | 0.2811 | 1,240.2658 | 0.146582 | -439.078705 | -439.069267 | -439.068323 | -439.113199 | 34.604 | OCC(O)C1(CC1)C#N | N#CC1(C(O)CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 127.143 | 30.3726 | -0.35662 | 3 | 2 |
76,847 | 2.50265 | 1.53146 | 1.15675 | 3.0664 | 77.89 | -0.222 | 0.0215 | 0.2434 | 1,128.9939 | 0.158771 | -419.173505 | -419.164924 | -419.16398 | -419.206629 | 32.356 | CC1C2OC(=N)C2N1C | CC1C2OC(=N)C2N1C | true | CC1CC2C(C)C(C)C12 | N=C1OC2CNC12 | 126.159 | 33.6127 | 0.06497 | 3 | 1 |
2,266 | 3.59395 | 2.70874 | 2.08046 | 1.1359 | 63.73 | -0.2444 | 0.0808 | 0.3251 | 711.0096 | 0.14786 | -309.68896 | -309.681821 | -309.680877 | -309.719504 | 27.502 | CC1CC2CC12O | CC1CC2CC12O | true | CC1CC2CC12C | C1CC2CC12 | 98.145 | 26.8378 | 0.7772 | 1 | 1 |
87,641 | 2.72327 | 1.20621 | 1.05136 | 3.7201 | 80.7 | -0.2357 | 0.0368 | 0.2725 | 1,247.6806 | 0.169269 | -403.163743 | -403.154148 | -403.153204 | -403.198203 | 35.441 | CC1CC11NC(=O)C1C | CC1CC12NC(=O)C2C | false | CC1CC2(CC2C)C1C | O=C1CC2(CC2)N1 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
42,279 | 3.50066 | 1.23797 | 0.99435 | 5.6459 | 73.02 | -0.2597 | -0.049 | 0.2108 | 1,146.6736 | 0.112933 | -416.797322 | -416.789408 | -416.788464 | -416.830685 | 28.506 | O=C(C#N)N1CC2CC12 | N#CC(=O)N1CC2CC21 | false | CCC(C)C1CC2CC21 | C1NC2CC12 | 122.127 | 29.221 | -0.25932 | 2 | 0 |
41,469 | 3.06815 | 1.62335 | 1.32588 | 1.6847 | 81.17 | -0.2357 | 0.0746 | 0.3104 | 1,041.6851 | 0.185264 | -387.080586 | -387.073261 | -387.072317 | -387.112123 | 30.177 | C1CC23CCCC2OC13 | C1CC2OC3CCC23C1 | false | C1CC2CC3CCC23C1 | C1CC2OC3CCC23C1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
36,934 | 4.33777 | 0.91571 | 0.80168 | 1.4561 | 83.11 | -0.227 | 0.0848 | 0.3119 | 1,485.7762 | 0.195695 | -404.321934 | -404.313042 | -404.312098 | -404.356772 | 32.911 | C(C1CCCO1)N1CC1 | C1COC(CN2CC2)C1 | false | C1CCC(CC2CC2)C1 | C1COC(CN2CC2)C1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
132,857 | 3.05179 | 1.41763 | 0.97381 | 3.3087 | 75.48 | -0.2055 | -0.0472 | 0.1583 | 1,142.0044 | 0.113499 | -458.13784 | -458.130079 | -458.129134 | -458.170142 | 29.398 | CC1=CNC(=N)C(F)=N1 | Cc1c[nH]c(=N)c(F)n1 | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 127.122 | 29.1374 | 0.33669 | 2 | 2 |
85,562 | 2.9025 | 1.37336 | 1.0658 | 4.597 | 75.56 | -0.2182 | 0.0057 | 0.224 | 1,158.7088 | 0.147835 | -439.150232 | -439.141455 | -439.14051 | -439.183705 | 32.697 | CC1OC(=O)NC=C1C | CC1=CNC(=O)OC1C | false | CC1CCC(C)C(C)C1 | O=C1NC=CCO1 | 127.143 | 32.8357 | 1.0185 | 2 | 1 |
20,789 | 3.00861 | 1.85412 | 1.24377 | 3.3016 | 70.97 | -0.241 | -0.0025 | 0.2386 | 999.1241 | 0.141947 | -363.875559 | -363.867333 | -363.866388 | -363.909097 | 29.051 | CCC1=C(C)C=NO1 | CCc1oncc1C | false | CCC1CCCC1C | c1cnoc1 | 111.144 | 30.618 | 1.54542 | 2 | 0 |
20,222 | 4.43207 | 2.8026 | 2.43429 | 1.66 | 66.76 | -0.2311 | 0.0009 | 0.2321 | 627.0168 | 0.122201 | -325.457935 | -325.453017 | -325.452073 | -325.486501 | 21.551 | C1=CC2C3C4C(C13)N24 | C1=CC2C3C1C1C3N21 | false | C1CC2C3C1C1C2C31 | C1=CC2C3C1C1C3N21 | 105.14 | 29.323 | 0.2372 | 1 | 0 |
4,445 | 3.58365 | 1.95484 | 1.27636 | 4.2697 | 58.62 | -0.1952 | 0.0443 | 0.2395 | 885.391 | 0.096587 | -431.92851 | -431.921244 | -431.9203 | -431.959721 | 27.376 | NC1=C(N)OC(=N)O1 | N=c1oc(N)c(N)o1 | false | CC1CC(C)C(C)C1 | N=c1occo1 | 115.092 | 25.6535 | -0.48353 | 5 | 3 |
118,720 | 2.60717 | 1.09866 | 0.91379 | 1.3271 | 85.57 | -0.241 | 0.0722 | 0.3131 | 1,413.528 | 0.204999 | -388.261757 | -388.252124 | -388.25118 | -388.296235 | 37.013 | CCCC1(O)C2CCC12 | CCCC1(O)C2CCC21 | false | CCCC1(C)C2CCC21 | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
131,057 | 3.86885 | 1.09903 | 0.9231 | 3.3556 | 63.3 | -0.2672 | -0.0417 | 0.2255 | 1,190.6958 | 0.101165 | -470.003211 | -469.995288 | -469.994343 | -470.036964 | 27.654 | O=CNCC1=CON=N1 | O=CNCc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 127.103 | 27.2017 | -0.6844 | 4 | 1 |
67,240 | 2.76505 | 1.64545 | 1.31846 | 2.0667 | 65.09 | -0.2404 | -0.0261 | 0.2143 | 961.1658 | 0.111011 | -457.68378 | -457.676327 | -457.675383 | -457.715925 | 28.325 | OC12C3OC1C(C=O)C23 | O=CC1C2OC3C1C23O | false | CCC1C2CC3C1C23C | C1C2OC3C1C23 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
120,002 | 2.46231 | 1.03907 | 0.79537 | 2.5019 | 76.51 | -0.2611 | 0.026 | 0.2871 | 1,456.5581 | 0.170106 | -440.285911 | -440.276162 | -440.275218 | -440.32111 | 35.205 | CC1OC(=N)C1CCO | CC1OC(=N)C1CCO | true | CCCC1C(C)CC1C | N=C1CCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
58,543 | 2.10548 | 1.44657 | 1.40096 | 1.6933 | 75.36 | -0.266 | 0.0242 | 0.2902 | 1,106.1925 | 0.169775 | -440.289843 | -440.280304 | -440.27936 | -440.323835 | 35.852 | CC(O)C1(C)COC1=N | CC(O)C1(C)COC1=N | true | CC(C)C1(C)CCC1C | N=C1CCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
48,637 | 2.69408 | 1.63754 | 1.35376 | 3.0338 | 65.47 | -0.2654 | -0.0537 | 0.2117 | 941.061 | 0.087238 | -456.534263 | -456.526936 | -456.525992 | -456.56638 | 26.977 | O=CC12OC(C=C1)C2=O | O=CC12C=CC(O1)C2=O | false | CCC12CCC(C1)C2C | O=C1C2C=CC1O2 | 124.095 | 27.815 | -0.5382 | 3 | 0 |
56,682 | 2.14478 | 1.54171 | 1.10313 | 5.0146 | 74.54 | -0.2572 | 0.0159 | 0.2731 | 1,150.5143 | 0.158795 | -419.185256 | -419.175756 | -419.174812 | -419.219919 | 34.575 | CC1(COC1)C(N)C#N | CC1(C(N)C#N)COC1 | false | CCC(C)C1(C)CCC1 | C1COC1 | 126.159 | 32.5144 | -0.12622 | 3 | 1 |
3,590 | 4.92884 | 3.38789 | 2.6361 | 3.2259 | 51.8 | -0.2621 | 0.0581 | 0.3201 | 542.4604 | 0.102953 | -344.412416 | -344.407377 | -344.406433 | -344.440964 | 20.005 | C1C2OC2C2OC12 | C1C2OC2C2OC12 | true | C1C2CC2C2CC12 | C1C2OC2C2OC12 | 98.101 | 21.939 | -0.0751 | 2 | 0 |
85,888 | 1.81602 | 1.76215 | 1.18175 | 2.7327 | 71.73 | -0.2422 | -0.0209 | 0.2213 | 1,116.7092 | 0.155853 | -460.157453 | -460.147768 | -460.146823 | -460.191753 | 36.036 | CC1(O)CC(O)C1C=O | CC1(O)CC(O)C1C=O | true | CCC1C(C)CC1(C)C | C1CCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
107,588 | 2.73973 | 1.59437 | 1.1488 | 4.0626 | 68.01 | -0.2602 | -0.0101 | 0.2501 | 1,076.0916 | 0.135689 | -458.99006 | -458.981924 | -458.98098 | -459.02292 | 30.199 | CCC12OC1COC2=O | CCC12OC1COC2=O | true | CCC12CC1CCC2C | O=C1OCC2OC12 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
4,021 | 3.26732 | 1.40667 | 1.10398 | 3.6702 | 68.16 | -0.2637 | -0.0096 | 0.2542 | 1,073.4763 | 0.128017 | -379.902336 | -379.89309 | -379.892146 | -379.936783 | 32.14 | CC(C#N)C(C)=NO | CC(=NO)C(C)C#N | false | CCC(C)C(C)CC | 112.132 | 29.6725 | 0.99618 | 3 | 1 | |
51,850 | 3.08595 | 1.21746 | 0.90999 | 1.5757 | 65.71 | -0.2629 | -0.0049 | 0.2581 | 1,212.4074 | 0.125555 | -475.093421 | -475.085339 | -475.084395 | -475.126923 | 29.048 | O=CNC1CCOC1=O | O=CNC1CCOC1=O | true | CCCC1CCCC1C | O=C1CCCO1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
34,632 | 2.39369 | 1.69524 | 1.08106 | 4.9417 | 77.67 | -0.265 | -0.0491 | 0.2159 | 1,088.2406 | 0.124873 | -400.760352 | -400.7525 | -400.751556 | -400.793308 | 29.126 | N#CC1=CCCC11CO1 | N#CC1=CCCC12CO2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CO2 | 121.139 | 31.613 | 0.99918 | 2 | 0 |
39,384 | 2.41547 | 1.73408 | 1.11328 | 0.4817 | 73.01 | -0.238 | 0.027 | 0.2651 | 1,074.6418 | 0.149405 | -439.05575 | -439.048098 | -439.047154 | -439.087962 | 29.496 | C1CC2OC2COC=N1 | C1=NCCC2OC2CO1 | false | C1CCCC2CC2CC1 | C1=NCCC2OC2CO1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
51,556 | 2.62768 | 1.32184 | 1.04145 | 4.8271 | 72.9 | -0.24 | 0.0189 | 0.2589 | 1,174.5511 | 0.147409 | -439.06332 | -439.054662 | -439.053718 | -439.097411 | 31.277 | O=CNC1CC11COC1 | O=CNC1CC12COC2 | false | CCCC1CC12CCC2 | C1CC12COC2 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
133,309 | 2.39222 | 1.91582 | 1.06457 | 3.4504 | 65.7 | -0.2326 | -0.0867 | 0.1458 | 1,000.1803 | 0.076033 | -510.038355 | -510.030743 | -510.029799 | -510.070492 | 28.359 | NC1=C(F)C(=N)ON=N1 | N=c1onnc(N)c1F | false | CC1CCCC(C)C1C | N=c1ccnno1 | 130.082 | 24.5231 | -0.72963 | 5 | 2 |
60,156 | 4.1445 | 0.76979 | 0.75811 | 3.9699 | 72.65 | -0.2705 | 0.0153 | 0.2858 | 1,560.3703 | 0.157569 | -460.196556 | -460.18713 | -460.186186 | -460.231524 | 34.27 | CC(O)CC1CC(=O)O1 | CC(O)CC1CC(=O)O1 | true | CC(C)CC1CC(C)C1 | O=C1CCO1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
87,849 | 3.67603 | 1.28272 | 1.2161 | 0.6699 | 74.78 | -0.2412 | 0.0831 | 0.3243 | 1,102.8802 | 0.159666 | -422.987654 | -422.980013 | -422.979069 | -423.019639 | 30.391 | CC1OC11CC2CC1O2 | CC1OC12CC1CC2O1 | false | CC1CC12CC1CC2C1 | C1C2CC3(CO3)C1O2 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
3,038 | 10.31662 | 1.15692 | 1.11966 | 4.2414 | 62.18 | -0.2382 | 0.024 | 0.2622 | 1,026.7322 | 0.125443 | -304.679494 | -304.672165 | -304.671221 | -304.711474 | 25.874 | N#CCNC1CC1 | N#CCNC1CC1 | true | CCCCC1CC1 | C1CC1 | 96.133 | 26.6377 | 0.26198 | 2 | 1 |
54,374 | 3.1549 | 1.4068 | 1.28838 | 2.2031 | 77.08 | -0.236 | -0.0175 | 0.2185 | 1,056.2416 | 0.147432 | -401.894583 | -401.886555 | -401.885611 | -401.927829 | 30.112 | CC(=O)C12C3CN1CC23 | CC(=O)C12C3CN1CC32 | false | CC(C)C12C3CC1C2C3 | C1C2C3CN1C23 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
94,428 | 2.49643 | 1.47244 | 1.23818 | 3.5257 | 69.35 | -0.2311 | -0.0312 | 0.1998 | 1,068.3109 | 0.133972 | -458.940779 | -458.93201 | -458.931066 | -458.975159 | 31.436 | OC1COC11CCC1=O | O=C1CCC12OCC2O | false | CC1CCC12CCC2C | O=C1CCC12CCO2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
12,888 | 2.5026 | 2.34431 | 1.69173 | 1.4155 | 67.07 | -0.2296 | 0.0731 | 0.3027 | 859.2919 | 0.153631 | -384.922111 | -384.914298 | -384.913354 | -384.953881 | 29.858 | CC1C2OCCC12O | CC1C2OCCC12O | true | CC1C2CCCC12C | C1CC2CC2O1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
27,513 | 2.10607 | 1.88612 | 0.99502 | 1.0622 | 65.37 | -0.2387 | -0.0189 | 0.2198 | 1,077.6763 | 0.090599 | -489.954906 | -489.947559 | -489.946615 | -489.986891 | 27.79 | OC1=CC(=N)NC(=O)O1 | N=c1cc(O)oc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ccoc(=O)[nH]1 | 128.087 | 26.8482 | -0.84703 | 4 | 3 |
54,427 | 2.55479 | 1.48596 | 1.17717 | 2.5496 | 73.13 | -0.2485 | 0.0089 | 0.2574 | 1,104.8517 | 0.146425 | -439.097728 | -439.088844 | -439.087899 | -439.131104 | 33.655 | CC12CCC1(O2)C(N)=O | CC12CCC1(C(N)=O)O2 | false | CC(C)C12CCC1(C)C2 | C1CC2OC12 | 127.143 | 30.6494 | -0.2068 | 2 | 1 |
60,246 | 3.26022 | 1.08403 | 0.85509 | 4.5366 | 77.74 | -0.248 | 0.0222 | 0.2701 | 1,377.3443 | 0.170793 | -440.315244 | -440.305965 | -440.30502 | -440.349891 | 34.036 | CC(O)CN1CCC1=O | CC(O)CN1CCC1=O | true | CC(C)CC1CCC1C | O=C1CCN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
53,097 | 2.75974 | 0.93502 | 0.86416 | 1.534 | 93.94 | -0.2109 | 0.0437 | 0.2546 | 1,522.3196 | 0.190336 | -367.170869 | -367.159566 | -367.158622 | -367.207873 | 40.056 | CC#CC1N(C)C1(C)C | CC#CC1N(C)C1(C)C | true | CCCC1C(C)C1(C)C | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
132,221 | 1.9786 | 1.81029 | 0.94535 | 2.4391 | 56.07 | -0.2526 | -0.0416 | 0.211 | 1,065.3996 | 0.064589 | -541.79255 | -541.785831 | -541.784887 | -541.824096 | 24.978 | FC1=CC(=O)C=C(F)O1 | O=c1cc(F)oc(F)c1 | false | CC1CC(C)CC(C)C1 | O=c1ccocc1 | 132.065 | 24.894 | 0.918 | 2 | 0 |
117,780 | 1.90252 | 1.11028 | 1.02625 | 3.8242 | 83.15 | -0.2425 | 0.0313 | 0.2737 | 1,399.8025 | 0.193175 | -400.531649 | -400.520588 | -400.519644 | -400.567837 | 39.947 | CCNC(C)(CN)C#N | CCNC(C)(C#N)CN | false | CCCC(C)(CC)CC | 127.191 | 36.7491 | -0.16312 | 3 | 2 | |
112,066 | 2.22341 | 1.50589 | 1.00803 | 4.0013 | 73.46 | -0.2349 | -0.0065 | 0.2284 | 1,169.5681 | 0.138596 | -414.198884 | -414.190345 | -414.189401 | -414.232514 | 31.196 | NCC1N=CNC1C#N | N#CC1NC=NC1CN | false | CCC1CCCC1CC | C1=NCCN1 | 124.147 | 33.8711 | -1.16262 | 4 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.