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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
68,074 | 2.47772 | 1.64499 | 1.20811 | 1.3689 | 85.39 | -0.2437 | 0.0814 | 0.3252 | 1,140.1753 | 0.206363 | -388.294716 | -388.28601 | -388.285066 | -388.327126 | 35.216 | CC12CC(C)(C1)COC2 | CC12COCC(C)(C1)C2 | false | CC12CCCC(C)(C1)C2 | C1OCC2CC1C2 | 126.199 | 36.267 | 1.823 | 1 | 0 |
34,516 | 5.13529 | 1.20727 | 1.1012 | 4.6567 | 77.81 | -0.2408 | -0.0651 | 0.1756 | 1,069.7216 | 0.115045 | -379.602546 | -379.596127 | -379.595183 | -379.633411 | 25.638 | N#CC1=CC2C3CN2C13 | N#CC1=CC2C3CN2C13 | true | CCC1CC2C3CC2C13 | C1=CC2C3CN2C13 | 118.139 | 31.468 | 0.13258 | 2 | 0 |
13,777 | 3.35735 | 1.30591 | 1.05151 | 3.1313 | 73.07 | -0.2479 | -0.0266 | 0.2213 | 1,160.0386 | 0.163658 | -365.053346 | -365.044308 | -365.043363 | -365.087311 | 32.604 | CC(C)C1NC1C=O | CC(C)C1NC1C=O | true | CCC1CC1C(C)C | C1CN1 | 113.16 | 31.6137 | 0.1817 | 2 | 1 |
4,420 | 3.74171 | 2.11011 | 1.34922 | 3.2575 | 63.57 | -0.2193 | -0.06 | 0.1593 | 823.6715 | 0.084652 | -414.680883 | -414.674458 | -414.673514 | -414.711457 | 24.27 | OC1=CN=CC(=N)O1 | N=c1cncc(O)o1 | false | CC1CCCC(C)C1 | N=c1cncco1 | 112.088 | 24.0225 | -0.14033 | 4 | 2 |
28,796 | 3.01039 | 1.63279 | 1.08681 | 1.006 | 79.26 | -0.1712 | 0.0658 | 0.237 | 1,088.5963 | 0.150623 | -401.994758 | -401.987073 | -401.986129 | -402.026755 | 29.963 | OC1=CC=C2CCCN12 | Oc1ccc2n1CCC2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCC2 | 123.155 | 34.4178 | 1.1399 | 2 | 1 |
74,080 | 2.81094 | 1.55563 | 1.14062 | 5.7516 | 74.16 | -0.2198 | -0.0266 | 0.1932 | 1,051.8312 | 0.124516 | -437.910353 | -437.902251 | -437.901306 | -437.942493 | 31.675 | NC1=CC(=O)C2(O)CC12 | NC1=CC(=O)C2(O)CC12 | true | CC1CC(C)C2(C)CC12 | O=C1C=CC2CC12 | 125.127 | 30.3342 | -0.8373 | 3 | 2 |
52,098 | 4.12625 | 0.90325 | 0.86666 | 3.9749 | 77.55 | -0.2773 | 0.0084 | 0.2857 | 1,379.6361 | 0.159449 | -422.997657 | -422.989378 | -422.988433 | -423.032042 | 30.583 | O=COCC12CC(C1)C2 | O=COCC12CC(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CC1C2 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
12,776 | 3.58899 | 1.48278 | 1.27473 | 2.6507 | 71.11 | -0.2271 | 0.0719 | 0.299 | 1,025.0383 | 0.165124 | -365.013302 | -365.004944 | -365.003999 | -365.045993 | 31.22 | CC12CN1CC2CO | CC12CN1CC2CO | true | CCC1CC2CC12C | C1CN2CC12 | 113.16 | 30.5538 | -0.3172 | 2 | 1 |
31,023 | 2.33317 | 1.31797 | 0.89685 | 1.4115 | 83.87 | -0.2158 | 0.0168 | 0.2326 | 1,365.1663 | 0.169823 | -403.213944 | -403.204099 | -403.203155 | -403.249157 | 34.978 | CCC1=C(C)OC(C)=N1 | CCc1nc(C)oc1C | false | CCC1CC(C)CC1C | c1cocn1 | 125.171 | 35.355 | 1.85384 | 2 | 0 |
66,696 | 3.18115 | 1.72854 | 1.45808 | 4.568 | 71.16 | -0.2348 | -0.0131 | 0.2217 | 924.2936 | 0.124923 | -400.712753 | -400.705944 | -400.705 | -400.743787 | 27.339 | CC12C3C4C1N4C(=O)C23 | CC12C3C(=O)N4C(C31)C42 | false | CC1C2C3C2C2(C)C1C32 | O=C1C2C3C2C2C3N12 | 121.139 | 29.509 | -0.1547 | 1 | 0 |
39,240 | 2.92208 | 1.58753 | 1.19027 | 1.2538 | 81.66 | -0.235 | 0.0794 | 0.3144 | 1,091.3951 | 0.185412 | -387.06188 | -387.054397 | -387.053453 | -387.093511 | 31.015 | C1C2COC3CC3CC12 | C1OC2CC2CC2CC12 | false | C1CC2CC2CC2CC12 | C1OC2CC2CC2CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
62,417 | 2.49643 | 1.54022 | 1.39266 | 4.9494 | 66.4 | -0.2557 | -0.0488 | 0.207 | 975.8647 | 0.10067 | -432.835848 | -432.827719 | -432.826775 | -432.868553 | 29.611 | NC1(C#N)C2CN2C1=O | N#CC1(N)C(=O)N2CC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2CN12 | 123.115 | 28.0324 | -1.56812 | 3 | 1 |
13,336 | 6.37325 | 1.10534 | 0.99564 | 3.6174 | 73.48 | -0.2498 | 0.0089 | 0.2587 | 1,168.5363 | 0.142923 | -363.871158 | -363.86341 | -363.862465 | -363.904694 | 27.783 | N=COC1CCC=C1 | N=COC1C=CCC1 | false | CCCC1CCCC1 | C1=CCCC1 | 111.144 | 32.0307 | 1.32867 | 2 | 1 |
61,413 | 2.68497 | 1.10168 | 0.8521 | 7.8331 | 73.46 | -0.2378 | 0.0069 | 0.2447 | 1,359.8484 | 0.158547 | -456.405998 | -456.396248 | -456.395304 | -456.44105 | 35.77 | CC(CC(N)=[NH2+])C([O-])=O | CC(CC(N)=[NH2+])C(=O)[O-] | false | CC(C)CC(C)C(C)C | 130.147 | 29.9078 | -3.1212 | 2 | 2 | |
37,044 | 2.73719 | 1.8308 | 1.50995 | 0.775 | 73.89 | -0.2184 | 0.0838 | 0.3021 | 952.2958 | 0.160837 | -422.977742 | -422.970561 | -422.969617 | -423.008939 | 29.609 | C1C23CCC12OCCO3 | C1COC23CCC2(C3)O1 | false | C1CCC23CCC2(C1)C3 | C1COC23CCC2(C3)O1 | 126.155 | 31.217 | 0.7083 | 2 | 0 |
36,283 | 4.0675 | 1.06291 | 1.00427 | 3.9884 | 80.15 | -0.2392 | 0.0022 | 0.2414 | 1,212.174 | 0.149612 | -364.791174 | -364.783736 | -364.782792 | -364.823553 | 29.347 | N#CCC1C2CC1C=C2 | N#CCC1C2C=CC1C2 | false | CCCC1C2CCC1C2 | C1=CC2CC1C2 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
102,023 | 2.40779 | 1.10548 | 0.80156 | 1.2764 | 78.15 | -0.251 | -0.0446 | 0.2065 | 1,468.8075 | 0.168272 | -440.335012 | -440.324225 | -440.323281 | -440.372021 | 36.891 | CCC(C=O)C(=O)NC | CCC(C=O)C(=O)NC | true | CCC(C)C(CC)CC | 129.159 | 33.9117 | -0.0425 | 2 | 1 | |
97,260 | 2.15599 | 0.87351 | 0.62371 | 3.0599 | 87.84 | -0.1528 | -0.0143 | 0.1385 | 1,671.8459 | 0.106386 | -453.921194 | -453.909317 | -453.908373 | -453.961549 | 37.365 | NC=[NH+]C(C#C)C([O-])=O | C#CC([NH+]=CN)C(=O)[O-] | false | CCCC(CC)C(C)C | 126.115 | 28.8421 | -4.1943 | 2 | 2 | |
31,359 | 3.91498 | 1.13534 | 0.89115 | 9.177 | 76.64 | -0.2129 | -0.0106 | 0.2023 | 1,252.3259 | 0.126254 | -434.118464 | -434.110124 | -434.10918 | -434.151895 | 30.431 | CNC1=CC(=O)N=CN1 | CNc1cc(=O)nc[nH]1 | false | CCC1CCCC(C)C1 | O=c1cc[nH]cn1 | 125.131 | 34.4044 | -0.1884 | 3 | 2 |
13,766 | 3.25648 | 1.49211 | 1.26586 | 0.8618 | 78.49 | -0.2238 | 0.0338 | 0.2576 | 1,050.8899 | 0.163104 | -327.8622 | -327.853253 | -327.852308 | -327.895484 | 33.695 | CC(C)N1CC1C#C | C#CC1CN1C(C)C | false | CCC1CC1C(C)C | C1CN1 | 109.172 | 34.463 | 0.7122 | 1 | 0 |
89,378 | 2.42614 | 1.41264 | 1.12184 | 0.2303 | 92.43 | -0.2466 | 0.0813 | 0.3279 | 1,261.1367 | 0.228985 | -352.375319 | -352.36557 | -352.364626 | -352.408937 | 38.575 | CC1CC2(C)CC2(C)C1 | CC1CC2(C)CC2(C)C1 | true | CC1CC2(C)CC2(C)C1 | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
80,712 | 2.55978 | 1.90497 | 1.50459 | 3.5052 | 75.62 | -0.2303 | -0.0117 | 0.2186 | 945.5799 | 0.150339 | -401.980428 | -401.973119 | -401.972175 | -402.012025 | 28.944 | CN1C2CC(C=C2)C1=O | CN1C(=O)C2C=CC1C2 | false | CC1C2CCC(C2)C1C | O=C1NC2C=CC1C2 | 123.155 | 33.805 | 0.4031 | 1 | 0 |
22,610 | 2.24896 | 1.60818 | 1.04082 | 3.0763 | 73.24 | -0.2328 | 0.0014 | 0.2342 | 1,142.9001 | 0.134597 | -455.050058 | -455.041259 | -455.040315 | -455.083335 | 33.173 | CC12NC1C(O)C2=NO | CC12NC1C(O)C2=NO | true | CCC1C(C)C2CC12C | N=C1CC2NC12 | 128.131 | 30.557 | -1.0784 | 4 | 3 |
116,272 | 2.21154 | 1.51768 | 1.02739 | 2.6429 | 64.17 | -0.2743 | -0.0019 | 0.2724 | 1,133.0969 | 0.124538 | -475.016531 | -475.007986 | -475.007042 | -475.05121 | 30.115 | OCC1OCOC1C#N | N#CC1OCOC1CO | false | CCC1CCCC1CC | C1COCO1 | 129.115 | 27.3118 | -0.75622 | 4 | 1 |
69,512 | 2.47129 | 1.62572 | 1.35294 | 1.2065 | 74.7 | -0.2341 | 0.0728 | 0.307 | 1,046.9787 | 0.156886 | -422.977512 | -422.968622 | -422.967677 | -423.010346 | 34.396 | CC12CC1(O)C1OC21C | CC12OC1C1(O)CC12C | false | CC12CC1C1(C)CC21C | C1C2C1C1OC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
22,673 | 3.94972 | 0.83111 | 0.7144 | 0.995 | 86.27 | -0.2364 | 0.0145 | 0.2509 | 1,618.2053 | 0.193913 | -404.337375 | -404.327764 | -404.326819 | -404.372078 | 36.194 | CCC1CCC(C1)=NO | CCC1CCC(=NO)C1 | false | CCC1CCC(CC)C1 | N=C1CCCC1 | 127.187 | 36.8535 | 2.0267 | 2 | 1 |
78,662 | 2.3045 | 1.6957 | 1.33957 | 0.8425 | 86.32 | -0.1953 | 0.0866 | 0.2819 | 1,101.6221 | 0.193263 | -367.14463 | -367.135542 | -367.134598 | -367.17786 | 35.232 | CC1C2C3C(N2C)C13C | CC1C2C3C(N2C)C13C | true | CC1C2C(C)C3(C)C1C23 | C1C2NC3C1C23 | 123.199 | 36.1 | 0.9548 | 1 | 0 |
37,387 | 3.06982 | 2.14461 | 1.92219 | 2.0476 | 61.2 | -0.2409 | 0.0758 | 0.3167 | 769.9559 | 0.115366 | -457.718506 | -457.712993 | -457.712049 | -457.748121 | 23.665 | O1C2C1C1OC3C(O1)C23 | O1C2C3OC4C(O3)C4C12 | false | C1C2C3CC4C(C3)C4C12 | O1C2C3OC4C(O3)C4C12 | 126.111 | 25.685 | -0.4927 | 3 | 0 |
75,224 | 3.80653 | 1.2104 | 1.0907 | 1.2888 | 80.84 | -0.2417 | 0.0023 | 0.244 | 1,150.3846 | 0.135322 | -380.829102 | -380.820859 | -380.819914 | -380.861632 | 31.646 | CC1=NCC2(CN12)C#C | C#CC12CN=C(C)N1C2 | false | CCC12CCC(C)C1C2 | C1=NCC2CN12 | 120.155 | 36.246 | 0.106 | 2 | 0 |
99,389 | 4.73113 | 0.62936 | 0.59391 | 4.063 | 70.25 | -0.2437 | -0.0241 | 0.2196 | 1,840.4347 | 0.144622 | -476.245277 | -476.234817 | -476.233873 | -476.282951 | 34.501 | COC(=O)CNCC=O | COC(=O)CNCC=O | true | CCCCCC(C)CC | 131.131 | 30.9497 | -1.0521 | 4 | 1 | |
38,310 | 2.86954 | 1.92519 | 1.90594 | 0.9833 | 72.09 | -0.2329 | 0.0722 | 0.3051 | 853.5156 | 0.164141 | -422.99599 | -422.990091 | -422.989146 | -423.025829 | 26.365 | C1C2OC1C1CC2CO1 | C1OC2CC1C1CC2O1 | false | C1CC2CC1C1CC2C1 | C1OC2CC1C1CC2O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
110,750 | 2.51074 | 1.34137 | 1.14259 | 4.0507 | 77.35 | -0.236 | -0.0034 | 0.2326 | 1,179.629 | 0.157083 | -423.010353 | -423.001075 | -423.000131 | -423.044538 | 33.749 | COC1C2CC(=O)C12C | COC1C2CC(=O)C21C | false | CCC1C2CC(C)C12C | O=C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
30,427 | 3.16496 | 1.18864 | 0.87825 | 3.7975 | 79.06 | -0.2014 | 0.0302 | 0.2316 | 1,338.7154 | 0.145367 | -439.119324 | -439.109604 | -439.108659 | -439.155084 | 33.824 | CN=C1OC(C)=C(C)O1 | CN=c1oc(C)c(C)o1 | false | CCC1CC(C)C(C)C1 | N=c1occo1 | 127.143 | 31.935 | 1.01994 | 3 | 0 |
6,224 | 3.53823 | 1.43203 | 1.36702 | 1.4546 | 77.85 | -0.2376 | 0.08 | 0.3176 | 1,071.5398 | 0.199478 | -350.23103 | -350.222005 | -350.22106 | -350.264403 | 34.395 | CC1COC(C)(C)C1 | CC1COC(C)(C)C1 | true | CC1CCC(C)(C)C1 | C1CCOC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
111,708 | 2.93311 | 1.16721 | 0.97354 | 4.8666 | 81.48 | -0.2532 | -0.0008 | 0.2524 | 1,271.6882 | 0.15969 | -382.042918 | -382.034156 | -382.033212 | -382.076577 | 32.665 | CCC1N2CCC12C#N | CCC1N2CCC12C#N | true | CCC1C2CCC12CC | C1CN2CC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
6,275 | 2.82002 | 1.2082 | 1.05697 | 3.8035 | 78.8 | -0.3118 | 0.0362 | 0.348 | 1,255.4172 | 0.187158 | -329.16158 | -329.15165 | -329.150706 | -329.196504 | 35.676 | CC(C)CC(C)C#N | CC(C)CC(C)C#N | true | CCC(C)CC(C)C | 111.188 | 34.232 | 2.19218 | 1 | 0 | |
87,966 | 3.69216 | 1.06573 | 0.97733 | 1.0493 | 79.6 | -0.2394 | 0.0869 | 0.3262 | 1,322.6717 | 0.181278 | -424.223428 | -424.214134 | -424.21319 | -424.257993 | 34.626 | CC1CC11COC(C)O1 | CC1OCC2(CC2C)O1 | false | CC1CCC2(C1)CC2C | C1OCC2(CC2)O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
132,624 | 3.1741 | 1.34425 | 0.94623 | 2.1232 | 74.38 | -0.1892 | -0.0079 | 0.1813 | 1,152.0943 | 0.114194 | -458.153981 | -458.146118 | -458.145174 | -458.185961 | 30.668 | NC1=NC=C(N)C(F)=C1 | Nc1cc(F)c(N)cn1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.122 | 33.0198 | 0.3851 | 3 | 2 |
101,367 | 3.52028 | 0.98894 | 0.98113 | 0.1453 | 81.59 | -0.2288 | 0.0688 | 0.2976 | 1,359.5299 | 0.194042 | -404.298865 | -404.28948 | -404.288536 | -404.333234 | 35.61 | CCC(O)C1CC2CN12 | CCC(O)C1CC2CN21 | false | CCC(C)C1CC2CC21 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
17,883 | 2.82095 | 2.33454 | 2.16902 | 1.7523 | 70.87 | -0.2321 | 0.0057 | 0.2379 | 781.8903 | 0.155664 | -347.791965 | -347.785268 | -347.784324 | -347.822322 | 27.194 | CC1C2CC=CC1O2 | CC1C2C=CCC1O2 | false | CC1C2CCCC1C2 | C1=CC2CC(C1)O2 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
105,227 | 1.61406 | 1.38344 | 1.06054 | 0.0912 | 95.78 | -0.2532 | 0.0822 | 0.3354 | 1,420.2571 | 0.250227 | -353.557765 | -353.546413 | -353.545469 | -353.593587 | 43.056 | CCC1(CC1C)C(C)C | CCC1(C(C)C)CC1C | false | CCC1(C(C)C)CC1C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
114,520 | 2.94395 | 1.18873 | 1.00005 | 1.993 | 83.37 | -0.2117 | 0.0794 | 0.2911 | 1,301.6199 | 0.193522 | -404.305703 | -404.296583 | -404.295639 | -404.339595 | 34.574 | CCN1CC2OC(C)C12 | CCN1CC2OC(C)C21 | false | CCC1CC2CC(C)C12 | C1OC2CNC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
94,277 | 2.78965 | 1.60066 | 1.20776 | 1.3517 | 82.43 | -0.2486 | 0.0713 | 0.3198 | 1,088.5203 | 0.184055 | -387.024108 | -387.016317 | -387.015373 | -387.056125 | 31.921 | OC1CCC11C2CC1C2 | OC1CCC12C1CC2C1 | false | CC1CCC12C1CC2C1 | C1CC2(C1)C1CC2C1 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
123,404 | 4.75913 | 0.86855 | 0.81046 | 2.1349 | 80.95 | -0.2319 | 0.0258 | 0.2578 | 1,444.7466 | 0.161882 | -382.078285 | -382.070091 | -382.069147 | -382.11277 | 30.654 | C1CC1CC1=CNN=C1 | c1n[nH]cc1CC1CC1 | false | C1CCC(CC2CC2)C1 | c1n[nH]cc1CC1CC1 | 122.171 | 35.0157 | 1.3622 | 1 | 1 |
78,845 | 3.37598 | 1.58791 | 1.39711 | 1.8108 | 73.53 | -0.2273 | 0.0713 | 0.2986 | 975.8633 | 0.148561 | -401.891533 | -401.884187 | -401.883243 | -401.922893 | 29.757 | CC12C3C4C(C(O)C13)N24 | CC12C3C(O)C4C(C31)N42 | false | CC1C2C3C2C2(C)C1C32 | C1C2C3C2N2C1C32 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
40,528 | 3.99595 | 1.15693 | 1.11604 | 1.6944 | 82.36 | -0.2193 | 0.0031 | 0.2224 | 1,163.9132 | 0.160974 | -385.833843 | -385.826577 | -385.825633 | -385.865913 | 29.067 | C1OC1C1=CC2CC1C2 | C1=C(C2CO2)C2CC1C2 | false | C1CC1C1CC2CC1C2 | C1=C(C2CO2)C2CC1C2 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
29,068 | 2.81052 | 1.69414 | 1.057 | 2.7801 | 80.26 | -0.2347 | -0.0856 | 0.1491 | 1,041.2377 | 0.102977 | -436.733346 | -436.726467 | -436.725522 | -436.764834 | 26.32 | OC1=CC=CN=CC1=O | O=c1cncccc1O | false | CC1CCCCCC1C | O=c1ccccnc1 | 123.111 | 32.1718 | 0.1474 | 3 | 1 |
338 | 7.04619 | 2.65258 | 2.11311 | 2.9799 | 40.49 | -0.3073 | -0.0733 | 0.234 | 547.2998 | 0.059833 | -321.233569 | -321.227582 | -321.226638 | -321.263248 | 19.861 | OC(C=O)C#N | N#CC(O)C=O | false | CCC(C)CC | 85.062 | 17.6838 | -0.93022 | 3 | 1 | |
48,325 | 2.19671 | 1.93523 | 1.22331 | 3.1039 | 70.39 | -0.255 | -0.0716 | 0.1834 | 1,007.0306 | 0.122595 | -437.797907 | -437.789934 | -437.78899 | -437.831008 | 29.126 | O=CC1(C=O)C2CN1C2 | O=CC1(C=O)C2CN1C2 | true | CCC1(CC)C2CC1C2 | C1C2CN1C2 | 125.127 | 29.922 | -0.9316 | 3 | 0 |
48,931 | 4.0991 | 1.50376 | 1.31283 | 3.0271 | 75.49 | -0.2322 | -0.0223 | 0.2099 | 966.7135 | 0.13698 | -384.65781 | -384.651027 | -384.650083 | -384.6891 | 27.274 | O=CC12CC3C4C3C1C24 | O=CC12CC3C4C3C1C42 | false | CCC12CC3C4C3C1C42 | C1C2C3C2C2C1C32 | 120.151 | 30.564 | 0.6972 | 1 | 0 |
8,564 | 3.95049 | 1.9945 | 1.69094 | 2.3717 | 63.39 | -0.2424 | -0.0196 | 0.2228 | 793.6853 | 0.132069 | -383.753053 | -383.746722 | -383.745778 | -383.783672 | 25.045 | O=C1CC2CC(C1)O2 | O=C1CC2CC(C1)O2 | true | CC1CC2CC(C1)C2 | O=C1CC2CC(C1)O2 | 112.128 | 27.519 | 0.5068 | 2 | 0 |
8,709 | 2.35945 | 1.56594 | 1.2321 | 1.3198 | 80.81 | -0.2633 | 0.0684 | 0.3317 | 1,155.6775 | 0.221202 | -351.411872 | -351.40113 | -351.400186 | -351.447047 | 39.51 | CCC(C)(CC)CO | CCC(C)(CC)CO | true | CCC(C)(CC)CC | 116.204 | 35.7748 | 1.805 | 1 | 1 | |
39,545 | 3.27727 | 2.03302 | 1.61913 | 1.5248 | 78.38 | -0.231 | 0.0174 | 0.2484 | 865.8516 | 0.151537 | -364.759603 | -364.753597 | -364.752653 | -364.78959 | 26.031 | C1C=CC2C3C4C2C1N34 | C1=CC2C3C(C1)N1C2C31 | false | C1CC2C3C(C1)C1C2C31 | C1=CC2C3C(C1)N1C2C31 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
123,741 | 4.91747 | 1.03405 | 0.9295 | 0.9907 | 73.43 | -0.2834 | -0.0218 | 0.2616 | 1,254.8989 | 0.138105 | -418.000654 | -417.99321 | -417.992266 | -418.033874 | 27.444 | C1CC(C1)C1=NOC=N1 | c1nc(C2CCC2)no1 | false | C1CCC(C2CCC2)C1 | c1nc(C2CCC2)no1 | 124.143 | 30.89 | 1.3371 | 3 | 0 |
45,759 | 2.97824 | 1.43802 | 1.11472 | 3.5587 | 69.45 | -0.2424 | -0.0283 | 0.2141 | 1,076.3179 | 0.12664 | -434.081393 | -434.073788 | -434.072844 | -434.114075 | 28.28 | O=C1NC=NC1C1CN1 | O=C1NC=NC1C1CN1 | true | CC1CCCC1C1CC1 | O=C1NC=NC1C1CN1 | 125.131 | 32.2134 | -1.5151 | 3 | 2 |
44,034 | 3.23638 | 1.74735 | 1.53783 | 3.0456 | 69.82 | -0.2354 | -0.0419 | 0.1935 | 878.7656 | 0.111403 | -420.478974 | -420.47238 | -420.471435 | -420.509876 | 26.586 | O=C1CC23OC4C2CC134 | O=C1CC23OC4C2CC143 | false | CC1CC23CC4C2CC143 | O=C1CC23OC4C2CC143 | 122.123 | 27.768 | 0.1167 | 2 | 0 |
89,061 | 4.77051 | 0.62167 | 0.59527 | 1.6915 | 87.26 | -0.2567 | 0.0963 | 0.353 | 1,958.7276 | 0.204562 | -388.264326 | -388.254321 | -388.253376 | -388.300466 | 36.663 | CC1OC1CCC1CC1 | CC1OC1CCC1CC1 | true | CC1CC1CCC1CC1 | C1CC1CCC1CO1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
42,493 | 5.92726 | 0.66956 | 0.63946 | 2.6208 | 79.65 | -0.2341 | -0.0654 | 0.1687 | 1,688.427 | 0.120511 | -400.671955 | -400.662017 | -400.661073 | -400.707961 | 34.802 | O=C(CNCC#C)C#C | C#CCNCC(=O)C#C | false | CCCCCC(C)CC | 121.139 | 35.5427 | -0.5885 | 2 | 1 | |
92,301 | 2.28949 | 1.8805 | 1.22479 | 4.2507 | 74.3 | -0.2586 | 0.0101 | 0.2687 | 1,052.8828 | 0.160739 | -423.068199 | -423.060248 | -423.059304 | -423.100976 | 30.378 | CC1CC2COC(=O)C12 | CC1CC2COC(=O)C12 | true | CC1CCC2CC(C)C12 | O=C1OCC2CCC12 | 126.155 | 31.72 | 0.8154 | 2 | 0 |
3,599 | 5.28739 | 2.04975 | 1.79377 | 1.7917 | 60.44 | -0.2444 | 0.0943 | 0.3387 | 752.3138 | 0.137137 | -325.72908 | -325.722099 | -325.721154 | -325.759978 | 25.618 | CC1OC1C1CN1 | CC1OC1C1CN1 | true | CC1CC1C1CC1 | C1NC1C1CO1 | 99.133 | 26.1257 | -0.2545 | 2 | 1 |
20,639 | 7.47132 | 1.28807 | 1.10622 | 5.6316 | 63.89 | -0.2828 | -0.0585 | 0.2243 | 994.0058 | 0.084132 | -377.535811 | -377.528859 | -377.527915 | -377.56734 | 24.355 | CC1=CC(=NO1)C#N | Cc1cc(C#N)no1 | false | CCC1CCC(C)C1 | c1cnoc1 | 108.1 | 25.955 | 0.8547 | 3 | 0 |
107,483 | 2.06105 | 1.78299 | 1.2392 | 1.4441 | 79.08 | -0.2289 | 0.0763 | 0.3052 | 1,105.3274 | 0.170397 | -403.083628 | -403.075025 | -403.074081 | -403.116727 | 33.192 | CCC12NC1CC21CO1 | CCC12NC1CC21CO1 | true | CCC12CC1CC21CC1 | C1OC12CC1NC12 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
132,365 | 2.02774 | 1.79634 | 0.95814 | 1.4994 | 67.04 | -0.2587 | -0.0347 | 0.2241 | 1,130.299 | 0.101345 | -478.055827 | -478.04827 | -478.047325 | -478.088405 | 27.922 | CC1=CC(F)=NC(O)=N1 | Cc1cc(F)nc(O)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
13,126 | 3.97023 | 1.19738 | 0.98148 | 3.745 | 65.16 | -0.2489 | 0.0312 | 0.2801 | 1,162.7856 | 0.142211 | -401.014699 | -401.006169 | -401.005225 | -401.048378 | 30.04 | OCCC1CNC1=O | O=C1NCC1CCO | false | CCCC1CCC1C | O=C1CCN1 | 115.132 | 28.2025 | -0.8852 | 2 | 2 |
111,904 | 2.30668 | 1.42953 | 0.93022 | 3.1466 | 66.75 | -0.2719 | -0.028 | 0.2439 | 1,219.8511 | 0.12373 | -475.078699 | -475.070139 | -475.069195 | -475.112351 | 30.765 | CC1=NC(CO)C(=O)O1 | CC1=NC(CO)C(=O)O1 | true | CCC1CC(C)CC1C | O=C1CN=CO1 | 129.115 | 30.0748 | -0.6775 | 4 | 1 |
19,981 | 3.536 | 1.67634 | 1.31566 | 2.2205 | 70.85 | -0.2404 | 0.0504 | 0.2908 | 945.7081 | 0.129164 | -346.529548 | -346.521789 | -346.520844 | -346.561881 | 28.901 | C#CC1CC1C1CO1 | C#CC1CC1C1CO1 | true | CCC1CC1C1CC1 | C1CC1C1CO1 | 108.14 | 30.17 | 0.6545 | 1 | 0 |
34,688 | 2.63104 | 1.84596 | 1.42667 | 3.411 | 75.25 | -0.2437 | 0.007 | 0.2507 | 942.8457 | 0.137653 | -380.800062 | -380.792966 | -380.792022 | -380.831385 | 28.299 | N#CC1C2C3CCC3N12 | N#CC1C2C3CCC3N12 | true | CCC1C2C3CCC3C12 | C1CC2C1C1CN21 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
69,150 | 2.75384 | 1.68767 | 1.2986 | 4.2272 | 68.71 | -0.2336 | -0.0425 | 0.1911 | 990.0779 | 0.12399 | -437.851718 | -437.844243 | -437.843298 | -437.883486 | 29.071 | CC12OC1C(=O)C1NC21 | CC12OC1C(=O)C1NC12 | false | CC1C2CC2C2(C)CC12 | O=C1C2NC2C2OC12 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
9,229 | 3.95997 | 1.19905 | 1.0768 | 3.6273 | 67.57 | -0.2692 | 0.005 | 0.2743 | 1,124.0881 | 0.128706 | -379.937828 | -379.92873 | -379.927786 | -379.972353 | 30.838 | COC(C)=NCC#N | COC(C)=NCC#N | true | CCCCC(C)CC | 112.132 | 30.598 | 0.57478 | 3 | 0 | |
95,446 | 2.7216 | 1.40859 | 0.98687 | 7.4064 | 73.13 | -0.212 | -0.0131 | 0.1989 | 1,160.1573 | 0.138631 | -455.187091 | -455.178866 | -455.177922 | -455.220102 | 31.031 | [NH3+]C1CNC=C1C([O-])=O | [NH3+]C1CNC=C1C(=O)[O-] | false | CC(C)C1CCCC1C | C1=CNCC1 | 128.131 | 27.7688 | -3.1661 | 3 | 2 |
17,786 | 6.07138 | 1.12793 | 1.09866 | 1.9455 | 68.97 | -0.2366 | 0.0772 | 0.3138 | 1,141.2566 | 0.152806 | -384.859738 | -384.851973 | -384.851029 | -384.89254 | 28.633 | CCOC1C2CC1O2 | CCOC1C2CC1O2 | true | CCCC1C2CC1C2 | C1C2CC1O2 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
55,467 | 3.37694 | 1.01799 | 0.94142 | 4.1305 | 75.56 | -0.241 | 0.0316 | 0.2727 | 1,311.638 | 0.172599 | -440.331945 | -440.322911 | -440.321967 | -440.366741 | 33.413 | NC(=O)C1CCOCC1 | NC(=O)C1CCOCC1 | true | CC(C)C1CCCCC1 | C1CCOCC1 | 129.159 | 32.7374 | -0.1017 | 2 | 1 |
2,819 | 4.50953 | 1.96378 | 1.49224 | 2.9302 | 57.79 | -0.2516 | -0.0337 | 0.2179 | 777.1975 | 0.088338 | -323.315925 | -323.309051 | -323.308106 | -323.347011 | 24.4 | O=CC1NC1C#C | C#CC1NC1C=O | false | CCC1CC1CC | C1CN1 | 95.101 | 25.6087 | -0.8411 | 2 | 1 |
31,432 | 3.06629 | 1.40998 | 0.97175 | 4.7842 | 67.81 | -0.2595 | -0.055 | 0.2045 | 1,131.3852 | 0.101328 | -473.885313 | -473.877645 | -473.876701 | -473.917942 | 27.706 | COC1=NC(=O)OC=C1 | COc1ccoc(=O)n1 | false | CCC1CCCC(C)C1 | O=c1nccco1 | 127.099 | 29.325 | 0.0434 | 4 | 0 |
115,425 | 3.97004 | 0.91093 | 0.83524 | 5.0639 | 80.16 | -0.2648 | 0.0415 | 0.3063 | 1,422.2982 | 0.171733 | -403.173017 | -403.163794 | -403.16285 | -403.208206 | 33.241 | COC1CCC(C1)C#N | COC1CCC(C#N)C1 | false | CCC1CCC(CC)C1 | C1CCCC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
40,298 | 3.06768 | 1.42009 | 1.12572 | 1.8475 | 71.69 | -0.2528 | 0.0841 | 0.3369 | 1,106.6398 | 0.160464 | -460.136816 | -460.128969 | -460.128025 | -460.169108 | 30.505 | C1OC11CCOCOC1 | C1CC2(COCO1)CO2 | false | C1CCCC2(CC1)CC2 | C1CC2(COCO1)CO2 | 130.143 | 30.071 | 0.1498 | 3 | 0 |
7,474 | 4.16262 | 1.39287 | 1.30223 | 2.0247 | 65.91 | -0.2502 | 0.0318 | 0.282 | 973.5452 | 0.128398 | -383.680071 | -383.671911 | -383.670967 | -383.712749 | 30.129 | OC1(CC#C)COC1 | C#CCC1(O)COC1 | false | CCCC1(C)CCC1 | C1COC1 | 112.128 | 29.2188 | -0.229 | 2 | 1 |
20,283 | 5.43539 | 2.12005 | 2.01974 | 3.0347 | 62.82 | -0.2301 | 0.0772 | 0.3072 | 693.571 | 0.121456 | -362.556557 | -362.55139 | -362.550446 | -362.58549 | 22.21 | N1C2C1C1C3OC1C23 | N1C2C1C1C3OC1C23 | true | C1C2C1C1C3CC1C23 | N1C2C1C1C3OC1C23 | 109.128 | 26.3527 | -0.6462 | 2 | 1 |
112,233 | 2.04874 | 1.41736 | 0.95067 | 4.1576 | 70.28 | -0.2678 | -0.0451 | 0.2227 | 1,210.3116 | 0.122763 | -437.896422 | -437.887493 | -437.886549 | -437.930843 | 31.759 | OCC1CC(=O)C1C#N | N#CC1C(=O)CC1CO | false | CCC1CC(C)C1CC | O=C1CCC1 | 125.127 | 29.3028 | -0.29252 | 3 | 1 |
75,902 | 2.38167 | 1.56374 | 1.20448 | 3.954 | 78.88 | -0.2281 | 0.0669 | 0.2949 | 1,130.7685 | 0.183033 | -420.470447 | -420.460959 | -420.460015 | -420.504094 | 35.952 | CN1C(=O)NCC1(C)C | CN1C(=O)NCC1(C)C | true | CC1CCC(C)(C)C1C | O=C1NCCN1 | 128.175 | 35.2407 | 0.42 | 1 | 1 |
38,338 | 3.50768 | 1.34599 | 1.14162 | 0.2069 | 89.2 | -0.2763 | 0.0873 | 0.3636 | 1,169.394 | 0.209303 | -351.119142 | -351.111605 | -351.110661 | -351.15124 | 31.541 | C1C2CC1C21CCCC1 | C1CCC2(C1)C1CC2C1 | false | C1CCC2(C1)C1CC2C1 | C1CCC2(C1)C1CC2C1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
84,716 | 2.45036 | 1.92753 | 1.39205 | 2.331 | 75.08 | -0.2486 | 0.0103 | 0.259 | 975.0272 | 0.162763 | -423.038875 | -423.031673 | -423.030729 | -423.070457 | 29.192 | OC1C=CC2COCC12 | OC1C=CC2COCC12 | true | CC1CCC2CCCC12 | C1=CC2COCC2C1 | 126.155 | 32.9458 | 0.1797 | 2 | 1 |
3,258 | 3.68971 | 3.68083 | 2.01651 | 0.2872 | 70.89 | -0.214 | -0.029 | 0.185 | 652.0585 | 0.127757 | -271.401725 | -271.395977 | -271.395033 | -271.430862 | 22.895 | C1C=CC=CC=C1 | C1=CC=CCC=C1 | false | C1CCCCCC1 | C1=CC=CCC=C1 | 92.141 | 32.037 | 2.0587 | 0 | 0 |
84,968 | 2.55254 | 1.48231 | 1.07657 | 2.7368 | 61.67 | -0.2405 | -0.1014 | 0.139 | 1,078.3413 | 0.111119 | -494.919918 | -494.91149 | -494.910545 | -494.953216 | 31.082 | OC1CC(=O)C(=O)C1O | O=C1CC(O)C(O)C1=O | false | CC1CC(C)C(C)C1C | O=C1CCCC1=O | 130.099 | 26.6446 | -1.7499 | 4 | 2 |
12,682 | 3.34529 | 1.8789 | 1.36456 | 0.6887 | 60.07 | -0.2451 | -0.0365 | 0.2086 | 890.2612 | 0.130313 | -420.899661 | -420.891892 | -420.890948 | -420.932127 | 29.04 | OC1CCC(=O)C1O | O=C1CCC(O)C1O | false | CC1CCC(C)C1C | O=C1CCCC1 | 116.116 | 26.2546 | -0.9289 | 3 | 2 |
18,011 | 4.21075 | 1.45115 | 1.3005 | 1.62 | 74.33 | -0.239 | 0.0745 | 0.3135 | 1,032.9365 | 0.17781 | -348.973984 | -348.966178 | -348.965234 | -349.006361 | 29.58 | CCC1CC2COC12 | CCC1CC2COC12 | true | CCC1CC2CCC12 | C1CC2OCC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
12,113 | 2.96992 | 1.85824 | 1.44413 | 0.0512 | 81.3 | -0.24 | 0.0864 | 0.3265 | 990.8872 | 0.199805 | -313.046998 | -313.038445 | -313.037501 | -313.079351 | 34.398 | CC1(CC1)C1(C)CC1 | CC1(C2(C)CC2)CC1 | false | CC1(C2(C)CC2)CC1 | C1CC1C1CC1 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
15,684 | 3.07812 | 1.7512 | 1.23429 | 1.7683 | 67.91 | -0.2413 | -0.0244 | 0.2169 | 1,010.0289 | 0.153402 | -384.969983 | -384.961847 | -384.960903 | -385.002981 | 29.58 | CCC1OCCC1=O | CCC1OCCC1=O | true | CCC1CCCC1C | O=C1CCOC1 | 114.144 | 29.655 | 0.7544 | 2 | 0 |
105,771 | 2.1597 | 1.47839 | 1.17935 | 2.8978 | 77 | -0.2522 | 0.0379 | 0.2901 | 1,147.5052 | 0.158417 | -422.992238 | -422.983137 | -422.982192 | -423.026577 | 34.194 | OCC1(CCCO1)C#C | C#CC1(CO)CCCO1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
16,789 | 3.50945 | 2.08616 | 1.48373 | 2.9727 | 58.88 | -0.2508 | -0.037 | 0.2138 | 801.3873 | 0.095915 | -398.612764 | -398.606379 | -398.605434 | -398.643449 | 24.229 | O=C1CC(=O)C2NC12 | O=C1CC(=O)C2NC12 | true | CC1CC(C)C2CC12 | O=C1CC(=O)C2NC12 | 111.1 | 25.3427 | -1.1313 | 3 | 1 |
26,961 | 3.1559 | 1.28655 | 0.98665 | 2.4698 | 76.62 | -0.1928 | 0.0199 | 0.2127 | 1,192.1152 | 0.137411 | -418.02425 | -418.016034 | -418.015089 | -418.057777 | 30.48 | NC1=C(N=CO1)C1CC1 | Nc1ocnc1C1CC1 | false | CC1CCCC1C1CC1 | c1nc(C2CC2)co1 | 124.143 | 32.8904 | 1.1342 | 3 | 1 |
93,255 | 2.76174 | 1.30952 | 0.93192 | 3.248 | 68.01 | -0.2463 | 0.001 | 0.2472 | 1,216.7399 | 0.148712 | -476.250158 | -476.241404 | -476.24046 | -476.283629 | 32.737 | NC1CC(O)COC1=O | NC1CC(O)COC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCCCO1 | 131.131 | 29.5582 | -1.3785 | 4 | 2 |
120,964 | 3.39595 | 1.00108 | 0.9799 | 1.7174 | 82.31 | -0.218 | 0.0835 | 0.3015 | 1,361.8549 | 0.195163 | -404.327422 | -404.318604 | -404.31766 | -404.36132 | 33.654 | CCOC1CC2CN2C1 | CCOC1CC2CN2C1 | true | CCCC1CC2CC2C1 | C1CC2CN2C1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
40,632 | 3.28215 | 1.16763 | 1.13549 | 0.1538 | 87.54 | -0.2198 | 0.0234 | 0.2431 | 1,210.1836 | 0.184506 | -349.936205 | -349.928363 | -349.927419 | -349.968887 | 31.5 | C1CC1C1C2CC=CC12 | C1=CC2C(C1)C2C1CC1 | false | C1CC2C(C1)C2C1CC1 | C1=CC2C(C1)C2C1CC1 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
132,627 | 3.20243 | 1.41916 | 0.98468 | 3.178 | 71.12 | -0.2003 | -0.0258 | 0.1745 | 1,097.0554 | 0.102441 | -474.216347 | -474.208734 | -474.20779 | -474.24807 | 29.869 | NC1=CN=C(F)C(N)=N1 | Nc1cnc(F)c(N)n1 | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 128.11 | 30.8148 | -0.2199 | 4 | 2 |
43,793 | 2.45137 | 1.59903 | 1.15185 | 2.8299 | 81.06 | -0.237 | -0.0185 | 0.2185 | 1,111.3561 | 0.158235 | -385.872372 | -385.864048 | -385.863103 | -385.905422 | 32.331 | O=C1CC2(CC2)C11CC1 | O=C1CC2(CC2)C12CC2 | false | CC1CC2(CC2)C12CC2 | O=C1CC2(CC2)C12CC2 | 122.167 | 32.958 | 1.5196 | 1 | 0 |
18,158 | 3.46939 | 1.46698 | 1.28331 | 1.2194 | 74.81 | -0.2474 | 0.0772 | 0.3246 | 1,040.0882 | 0.177226 | -348.966325 | -348.957958 | -348.957014 | -348.999028 | 31.69 | CC1C2CC(CO)C12 | CC1C2CC(CO)C12 | true | CCC1CC2C(C)C12 | C1CC2CC12 | 112.172 | 31.3368 | 0.8807 | 1 | 1 |
90,882 | 3.07319 | 1.60129 | 1.41265 | 1.265 | 81.11 | -0.2501 | 0.0713 | 0.3215 | 1,008.8606 | 0.185949 | -387.060553 | -387.053432 | -387.052488 | -387.091662 | 30.321 | OC1CC2C3CC(C3)C12 | OC1CC2C3CC(C3)C12 | true | CC1CC2C3CC(C3)C12 | C1C2CC1C1CCC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
62,176 | 4.88768 | 0.57012 | 0.52635 | 0.2195 | 91.68 | -0.2574 | 0.051 | 0.3085 | 2,058.6156 | 0.178783 | -349.895839 | -349.884894 | -349.88395 | -349.932596 | 39.533 | CC(CCCC#C)C#C | C#CCCCC(C)C#C | false | CCCCCC(C)CC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
15,795 | 3.01828 | 1.48208 | 1.12114 | 3.4328 | 65.69 | -0.2524 | -0.0012 | 0.2511 | 1,071.0375 | 0.141157 | -400.994114 | -400.985592 | -400.984648 | -401.028164 | 29.793 | CC(OC=O)C1CN1 | CC(OC=O)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 115.132 | 28.4017 | -0.4803 | 3 | 1 |
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