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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
28,555 | 2.43465 | 1.75306 | 1.02764 | 1.0853 | 75.37 | -0.1946 | -0.0426 | 0.152 | 1,104.8859 | 0.125224 | -434.128044 | -434.11968 | -434.118736 | -434.160744 | 31.178 | CC1=NC=C(N)N1C=O | Cc1ncc(N)n1C=O | false | CCC1C(C)CCC1C | c1c[nH]cn1 | 125.131 | 33.5249 | -0.18798 | 4 | 1 |
59,056 | 1.98863 | 1.24113 | 0.98689 | 1.431 | 89.42 | -0.2378 | 0.0717 | 0.3095 | 1,400.7605 | 0.225538 | -389.489872 | -389.478426 | -389.477482 | -389.525704 | 42.804 | CC(C)C1C(C)C1(C)O | CC(C)C1C(C)C1(C)O | true | CC(C)C1C(C)C1(C)C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
9,862 | 5.85057 | 0.93322 | 0.8589 | 2.2578 | 85.31 | -0.2354 | -0.0153 | 0.2202 | 1,318.404 | 0.116957 | -325.446195 | -325.437835 | -325.43689 | -325.479012 | 30.732 | CC1(CN1)C#CC#C | C#CC#CC1(C)CN1 | false | CCCCC1(C)CC1 | C1CN1 | 105.14 | 33.0167 | -0.0151 | 1 | 1 |
50,320 | 3.60675 | 1.25714 | 1.07129 | 3.9352 | 80.85 | -0.2109 | -0.005 | 0.2059 | 1,139.7581 | 0.150212 | -401.976481 | -401.968967 | -401.968023 | -402.008593 | 29.373 | O=CN1CC2CC2C=C1 | O=CN1C=CC2CC2C1 | false | CCC1CCC2CC2C1 | C1=CC2CC2CN1 | 123.155 | 33.507 | 0.6082 | 1 | 0 |
1,284 | 6.16631 | 1.45706 | 1.25058 | 6.1962 | 57.97 | -0.2479 | 0.0284 | 0.2763 | 945.5531 | 0.137311 | -362.946707 | -362.939101 | -362.938157 | -362.978786 | 26.832 | C[NH2+]CCC([O-])=O | C[NH2+]CCC(=O)[O-] | false | CCCCC(C)C | 103.121 | 22.3404 | -2.6804 | 2 | 1 | |
53,803 | 2.76432 | 1.32233 | 1.07501 | 2.3044 | 65.95 | -0.2437 | -0.0764 | 0.1673 | 1,142.1671 | 0.121728 | -475.044133 | -475.034744 | -475.0338 | -475.078997 | 33.475 | CC1(CO1)C(=O)C(N)=O | CC1(C(=O)C(N)=O)CO1 | false | CC(C)C(C)C1(C)CC1 | C1CO1 | 129.115 | 28.5584 | -1.1703 | 3 | 1 |
129,499 | 2.88967 | 1.72115 | 1.07934 | 1.5723 | 65.15 | -0.2281 | -0.0125 | 0.2156 | 1,020.375 | 0.10349 | -466.263029 | -466.255085 | -466.254141 | -466.295518 | 29.413 | NC(=O)N1N=CN=C1N | NC(=O)n1ncnc1N | false | CC(C)C1CCCC1C | c1nc[nH]n1 | 127.107 | 29.4158 | -1.2129 | 5 | 2 |
115,267 | 3.4697 | 0.91327 | 0.88603 | 2.6108 | 81.84 | -0.2374 | 0.0729 | 0.3103 | 1,456.1982 | 0.204476 | -425.439699 | -425.42954 | -425.428596 | -425.475517 | 37.964 | CC1(C)CC(CO)CO1 | CC1(C)CC(CO)CO1 | true | CCC1CCC(C)(C)C1 | C1CCOC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
44,276 | 3.35736 | 1.87776 | 1.46219 | 4.3541 | 70.74 | -0.234 | -0.0114 | 0.2226 | 882.9407 | 0.12586 | -400.697681 | -400.691286 | -400.690341 | -400.72938 | 26.054 | O=C1CC2C3C2C2C3N12 | O=C1CC2C3C2C2C3N12 | true | CC1CC2C3C2C2C1C32 | O=C1CC2C3C2C2C3N12 | 121.139 | 29.509 | -0.1547 | 1 | 0 |
96,203 | 2.71916 | 1.35816 | 0.95387 | 0.8004 | 86.83 | -0.2299 | -0.019 | 0.2108 | 1,233.1801 | 0.158759 | -385.869771 | -385.860964 | -385.86002 | -385.903048 | 33.669 | CC1COCC=C1C#C | C#CC1=CCOCC1C | false | CCC1CCCCC1C | C1=CCOCC1 | 122.167 | 36.899 | 1.2123 | 1 | 0 |
38,386 | 4.54347 | 1.28358 | 1.25285 | 2.9742 | 72.38 | -0.2226 | 0.0564 | 0.279 | 1,038.5562 | 0.135859 | -421.718778 | -421.711799 | -421.710855 | -421.750151 | 27.871 | C1C2OC3(C12)C1COC31 | C1C2OC3(C12)C1COC13 | false | C1C2CC3(C12)C1CCC13 | C1C2OC3(C12)C1COC13 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
29,407 | 6.68427 | 0.83703 | 0.76083 | 3.1448 | 76.38 | -0.2148 | 0.0043 | 0.2192 | 1,465.9022 | 0.12356 | -437.909948 | -437.901345 | -437.900401 | -437.944204 | 30.559 | CC1=COC(OC=N)=C1 | Cc1coc(OC=N)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 125.127 | 32.8567 | 1.57389 | 3 | 1 |
7,244 | 4.98309 | 1.26138 | 1.00658 | 3.953 | 55.08 | -0.2632 | -0.0695 | 0.1937 | 1,065.1661 | 0.082591 | -451.849406 | -451.841298 | -451.840353 | -451.88288 | 27.411 | NC(=O)C(=O)OC=N | N=COC(=O)C(N)=O | false | CCCC(C)C(C)C | 116.076 | 24.0701 | -1.37803 | 4 | 2 | |
94,604 | 2.97303 | 1.02929 | 0.89227 | 16.6082 | 84.02 | -0.156 | -0.0294 | 0.1266 | 1,345.6938 | 0.170887 | -440.220527 | -440.211194 | -440.210249 | -440.255922 | 34.048 | [NH3+]C1CCC1CC([O-])=O | [NH3+]C1CCC1CC(=O)[O-] | false | CC(C)CC1CCC1C | C1CCC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
104,713 | 2.50879 | 1.11591 | 0.92039 | 2.2021 | 81.7 | -0.247 | 0.0718 | 0.3188 | 1,390.7494 | 0.203277 | -425.40807 | -425.397638 | -425.396694 | -425.443241 | 38.971 | CCC1(CC(O)C1)OC | CCC1(OC)CC(O)C1 | false | CCC1(CC)CC(C)C1 | C1CCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
47,473 | 2.79279 | 1.29009 | 1.02727 | 5.1002 | 69.57 | -0.2585 | 0.0173 | 0.2757 | 1,154.929 | 0.126858 | -434.125728 | -434.117533 | -434.116588 | -434.159288 | 29.354 | O=C1NCCN1CC#N | N#CCN1CCNC1=O | false | CCCC1CCCC1C | O=C1NCCN1 | 125.131 | 30.5847 | -0.46482 | 2 | 1 |
74,421 | 2.89667 | 1.48471 | 1.12704 | 4.181 | 79.37 | -0.2461 | -0.0453 | 0.2008 | 1,123.5141 | 0.146934 | -401.975458 | -401.966894 | -401.96595 | -402.008472 | 32.16 | CC1=CC2(C)CN2C1=O | CC1=CC2(C)CN2C1=O | true | CC1CC2(C)CC2C1C | O=C1C=CC2CN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
17,099 | 4.89014 | 1.51341 | 1.45346 | 3.2777 | 64.7 | -0.2435 | -0.0221 | 0.2214 | 888.829 | 0.13157 | -383.725496 | -383.718903 | -383.717958 | -383.756607 | 25.181 | O=CC1CC2CC1O2 | O=CC1CC2CC1O2 | true | CCC1CC2CC1C2 | C1CC2CC1O2 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
13,250 | 7.26479 | 0.77903 | 0.74161 | 2.8629 | 76.88 | -0.247 | -0.0181 | 0.2288 | 1,522.5524 | 0.176288 | -349.007642 | -348.998889 | -348.997945 | -349.042204 | 31.103 | O=CCCC1CCC1 | O=CCCC1CCC1 | true | CCCCC1CCC1 | C1CCC1 | 112.172 | 32.639 | 1.7656 | 1 | 0 |
4,406 | 3.7962 | 1.99676 | 1.31037 | 5.7156 | 66.55 | -0.2095 | -0.0439 | 0.1656 | 856.254 | 0.098145 | -394.838866 | -394.832277 | -394.831333 | -394.869409 | 25.365 | NC1=CN=CC(=O)N1 | Nc1cncc(=O)[nH]1 | false | CC1CCCC(C)C1 | O=c1cncc[nH]1 | 111.104 | 29.2701 | -0.6479 | 3 | 2 |
90,303 | 3.51916 | 1.46011 | 1.1803 | 1.5968 | 82.95 | -0.2118 | 0.0053 | 0.2171 | 1,083.3736 | 0.161002 | -381.993154 | -381.985722 | -381.984778 | -382.024762 | 29.858 | CN1CC2=CC3NC3C12 | CN1CC2=CC3NC3C21 | false | CC1CC2CC3CC3C12 | C1=C2CNC2C2NC12 | 122.171 | 35.2127 | -0.4192 | 2 | 1 |
63,652 | 3.28634 | 0.93826 | 0.88597 | 2.8571 | 86.69 | -0.2303 | 0.0795 | 0.3098 | 1,461.0381 | 0.204927 | -384.417364 | -384.407404 | -384.40646 | -384.452813 | 37.282 | CC1(C)CN1CC1CN1 | CC1(C)CN1CC1CN1 | true | CC1(C)CC1CC1CC1 | C1NC1CN1CC1 | 126.203 | 37.4427 | 0.0524 | 2 | 1 |
89,478 | 2.64097 | 1.67162 | 1.32308 | 1.1598 | 69.76 | -0.2451 | 0.0723 | 0.3174 | 1,022.9823 | 0.160089 | -460.174312 | -460.166383 | -460.165439 | -460.206348 | 31.465 | CC12COC(O1)C(O)C2 | CC12COC(O1)C(O)C2 | true | CC1CC2(C)CCC1C2 | C1CC2OCC1O2 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
1,338 | 4.87395 | 1.56612 | 1.4352 | 1.2841 | 68.11 | -0.2454 | 0.079 | 0.3244 | 942.9933 | 0.169716 | -310.912131 | -310.903647 | -310.902703 | -310.944406 | 31.592 | CCC1CC1(C)O | CCC1CC1(C)O | true | CCC1CC1(C)C | C1CC1 | 100.161 | 29.0218 | 1.1673 | 1 | 1 |
112,456 | 3.14983 | 1.04133 | 0.83707 | 2.8313 | 85.32 | -0.2354 | -0.0104 | 0.2249 | 1,423.0586 | 0.18266 | -387.132877 | -387.123801 | -387.122857 | -387.16718 | 34.134 | CCC1CC(=O)CC=C1 | CCC1C=CCC(=O)C1 | false | CCC1CCCC(C)C1 | O=C1CC=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
127,262 | 4.5963 | 1.06207 | 0.86747 | 2.7075 | 70.18 | -0.2493 | -0.0161 | 0.2332 | 1,270.0989 | 0.113672 | -450.167792 | -450.15923 | -450.158285 | -450.201739 | 29.987 | CN1C=C(N=N1)C(N)=O | Cn1cc(C(N)=O)nn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]nn1 | 126.119 | 29.5209 | -1.086 | 4 | 1 |
28,563 | 4.46289 | 0.97214 | 0.8424 | 1.8297 | 88.62 | -0.1857 | 0.0446 | 0.2303 | 1,420.3197 | 0.172176 | -366.046388 | -366.03757 | -366.036626 | -366.080639 | 33.214 | CC1=CC=C(N1)C1CC1 | Cc1ccc(C2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(C2CC2)c1 | 121.183 | 37.5047 | 2.20052 | 0 | 1 |
4,065 | 8.3081 | 1.02394 | 0.92632 | 3.6192 | 64.67 | -0.2514 | -0.0197 | 0.2317 | 1,156.6126 | 0.106128 | -415.814778 | -415.806955 | -415.806011 | -415.847817 | 27.158 | ON=C1CN(C1)C=O | O=CN1CC(=NO)C1 | false | CCC1CC(CC)C1 | N=C1CNC1 | 114.104 | 26.8585 | -0.7114 | 3 | 1 |
103,704 | 2.90997 | 1.14318 | 0.96154 | 3.7225 | 80.78 | -0.274 | 0.0178 | 0.2919 | 1,294.5014 | 0.168276 | -403.154686 | -403.144477 | -403.143533 | -403.189483 | 37.669 | CCC1(C)CC1(O)C#N | CCC1(C)CC1(O)C#N | true | CCC1(C)CC1(C)CC | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
128,290 | 3.59185 | 1.09428 | 0.85509 | 2.2117 | 77.42 | -0.1818 | 0.0525 | 0.2343 | 1,346.7874 | 0.147746 | -435.279405 | -435.269677 | -435.268733 | -435.314814 | 34.189 | CNC1=NN(C)C(O)=C1 | CNc1cc(O)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 127.147 | 34.4195 | 0.1674 | 4 | 2 |
105,483 | 1.87593 | 1.48331 | 1.17947 | 2.6416 | 85.35 | -0.2355 | -0.0074 | 0.2281 | 1,241.5352 | 0.203842 | -388.309782 | -388.299463 | -388.298519 | -388.345312 | 37.929 | CCC1(CCC1)C(C)=O | CCC1(C(C)=O)CCC1 | false | CCC1(C(C)C)CCC1 | C1CCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
97,225 | 2.83848 | 1.52651 | 1.10655 | 3.8498 | 79.3 | -0.2189 | 0.0426 | 0.2614 | 1,132.3362 | 0.160521 | -419.191175 | -419.182839 | -419.181895 | -419.224544 | 31.096 | CN=C1OCCC2CN12 | CN=C1OCCC2CN12 | true | CCC1CCCC2CC12 | N=C1OCCC2CN12 | 126.159 | 34.422 | 0.0767 | 2 | 0 |
73,158 | 2.75898 | 1.5744 | 1.33059 | 1.8766 | 74.96 | -0.2408 | 0.0659 | 0.3067 | 1,032.8875 | 0.158928 | -422.97966 | -422.971705 | -422.970761 | -423.012116 | 31.631 | OC12CCC1CC21CO1 | OC12CCC1CC21CO1 | true | CC12CCC1CC21CC1 | C1CC2C1CC21CO1 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
57,024 | 2.50555 | 1.33442 | 0.91178 | 5.474 | 73.6 | -0.2767 | 0.0094 | 0.2861 | 1,238.3836 | 0.135766 | -418.01907 | -418.010193 | -418.009248 | -418.053309 | 31.727 | CC(C#N)C1COC1=N | CC(C#N)C1COC1=N | true | CCC(C)C1CCC1C | N=C1CCO1 | 124.143 | 31.9457 | 0.76975 | 3 | 1 |
16,340 | 3.01859 | 1.81979 | 1.40344 | 1.7655 | 74.58 | -0.2434 | 0.0775 | 0.3209 | 987.1145 | 0.175942 | -348.981138 | -348.972653 | -348.971709 | -349.013942 | 31.966 | CCC12OC1CC2C | CCC12OC1CC2C | true | CCC12CC1CC2C | C1CC2OC12 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
87,824 | 2.73703 | 1.35456 | 1.16205 | 1.7413 | 82.95 | -0.2393 | 0.0888 | 0.3281 | 1,181.6644 | 0.180769 | -387.048035 | -387.038999 | -387.038055 | -387.081328 | 34.934 | CC1CC11CC2OC12C | CC1CC12CC1OC12C | false | CC1CC12CC1CC12C | C1CC12CC1OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
112,228 | 2.01309 | 1.50288 | 0.97736 | 3.5159 | 76.47 | -0.2404 | -0.0261 | 0.2144 | 1,226.337 | 0.132335 | -421.781365 | -421.772044 | -421.7711 | -421.816022 | 33.572 | COC1CC(=O)C1C#C | C#CC1C(=O)CC1OC | false | CCC1CC(C)C1CC | O=C1CCC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
49,363 | 1.69313 | 1.45365 | 0.96926 | 3.0374 | 74.51 | -0.2555 | -0.0483 | 0.2071 | 1,229.8835 | 0.108984 | -420.591334 | -420.582302 | -420.581358 | -420.625805 | 31.938 | O=CC1C(C=O)C1C#C | C#CC1C(C=O)C1C=O | false | CCC1C(CC)C1CC | C1CC1 | 122.123 | 31.431 | -0.1204 | 2 | 0 |
52,921 | 6.00391 | 0.92045 | 0.90052 | 1.8348 | 84.21 | -0.2105 | 0.0228 | 0.2333 | 1,336.9888 | 0.123114 | -363.462568 | -363.454699 | -363.453755 | -363.496709 | 29.042 | CC#CC12C3C4C3N1C24 | CC#CC12C3C4C3N1C42 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 117.151 | 32.576 | 0.0745 | 1 | 0 |
71,620 | 2.81038 | 1.70398 | 1.5615 | 1.2413 | 80.54 | -0.2473 | 0.079 | 0.3263 | 974.0096 | 0.186235 | -387.096752 | -387.089692 | -387.088748 | -387.127606 | 30.43 | OC12CC3C1CCC3C2 | OC12CC3CCC1C3C2 | false | CC12CC3CCC1C3C2 | C1CC2C3CC1C2C3 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
25,761 | 2.77909 | 1.59149 | 1.01369 | 3.6988 | 71 | -0.1993 | 0.0117 | 0.211 | 1,090.2596 | 0.115224 | -450.21057 | -450.202246 | -450.201301 | -450.243478 | 30.962 | NC(=O)C1=C(N)NC=N1 | NC(=O)c1nc[nH]c1N | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 126.119 | 31.518 | -0.9092 | 3 | 3 |
21,191 | 7.05405 | 1.31162 | 1.12358 | 2.9722 | 64.88 | -0.2281 | 0.0167 | 0.2447 | 1,047.6664 | 0.1192 | -395.997447 | -395.989418 | -395.988474 | -396.030097 | 27.909 | CNC1=NC(C)=NO1 | CNc1nc(C)no1 | false | CCC1CCC(C)C1 | c1ncon1 | 113.12 | 28.5817 | 0.41972 | 4 | 1 |
58,378 | 2.24304 | 1.11898 | 0.7916 | 5.3863 | 80.4 | -0.2623 | -0.0387 | 0.2236 | 1,448.1994 | 0.167931 | -403.178723 | -403.168161 | -403.167217 | -403.215333 | 36.946 | CC(C)C(CC#N)C=O | CC(C)C(C=O)CC#N | false | CCCC(CC)C(C)C | 125.171 | 34.622 | 1.37118 | 2 | 0 | |
36,286 | 3.75614 | 1.03713 | 0.97546 | 0.7078 | 87.53 | -0.258 | 0.0576 | 0.3156 | 1,302.4362 | 0.184204 | -349.912694 | -349.904577 | -349.903633 | -349.945549 | 32.622 | C#CCC1C2CC1CC2 | C#CCC1C2CCC1C2 | false | CCCC1C2CCC1C2 | C1CC2CC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
5,719 | 5.11329 | 2.13306 | 1.52698 | 1.7279 | 59.79 | -0.1928 | 0.0429 | 0.2357 | 760.2548 | 0.098158 | -398.599994 | -398.593919 | -398.592975 | -398.630022 | 23.318 | C1OC2=CNC=C2O1 | c1[nH]cc2c1OCO2 | false | C1CC2CCCC2C1 | c1[nH]cc2c1OCO2 | 111.1 | 26.9157 | 0.7434 | 2 | 1 |
64,036 | 2.30345 | 1.52192 | 1.15166 | 4.0096 | 83.22 | -0.2096 | 0.0007 | 0.2102 | 1,148.927 | 0.170606 | -403.196049 | -403.187008 | -403.186063 | -403.230284 | 34.175 | CC1(C)CC=CN1C=O | CC1(C)CC=CN1C=O | true | CCC1CCCC1(C)C | C1=CNCC1 | 125.171 | 35.739 | 1.1408 | 1 | 0 |
34,456 | 3.64226 | 1.50787 | 1.27206 | 2.0423 | 78.79 | -0.2243 | 0.0345 | 0.2588 | 1,005.1581 | 0.136536 | -384.621944 | -384.614831 | -384.613887 | -384.653172 | 29.063 | C#CC12OCC3CC1C23 | C#CC12OCC3CC1C32 | false | CCC12CCC3CC1C32 | C1OC2C3CC1C32 | 120.151 | 32.603 | 0.6545 | 1 | 0 |
124,731 | 3.17068 | 0.6173 | 0.58763 | 5.0898 | 87.5 | -0.241 | -0.0967 | 0.1443 | 1,977.5463 | 0.131197 | -451.307683 | -451.296224 | -451.29528 | -451.348241 | 36.779 | CC([NH3+])C1=N[N-]C(=N)O1 | CC([NH3+])c1n[n-]c(=N)o1 | false | CC1CCC(C(C)C)C1 | N=c1[n-]nco1 | 128.135 | 26.9808 | -1.58583 | 3 | 2 |
26,497 | 3.54344 | 1.14535 | 1.04744 | 0.7498 | 80.77 | -0.2189 | 0.022 | 0.2409 | 1,215.902 | 0.159813 | -385.907631 | -385.899393 | -385.898449 | -385.940945 | 31.785 | CC1(CC1)C1=COC=C1 | CC1(c2ccoc2)CC1 | false | CC1(C2CCCC2)CC1 | c1cc(C2CC2)co1 | 122.167 | 35.294 | 2.3311 | 1 | 0 |
85,286 | 2.47286 | 1.61106 | 1.18426 | 3.9374 | 73.75 | -0.2525 | 0.0247 | 0.2772 | 1,079.3598 | 0.147436 | -439.09404 | -439.085664 | -439.084719 | -439.126629 | 32.478 | CC1OC(=N)C2CC12O | CC1OC(=N)C2CC12O | true | CC1CC(C)C2(C)CC12 | N=C1OCC2CC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
79,897 | 3.8904 | 1.401 | 1.2055 | 0.6156 | 79.3 | -0.211 | 0.0859 | 0.297 | 1,084.8973 | 0.17298 | -403.074205 | -403.066801 | -403.065857 | -403.105696 | 30.062 | CN1C2C3CCOC2C13 | CN1C2C3CCOC2C31 | false | CC1C2C3CCCC2C13 | C1CC2C3NC2C3O1 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
67,957 | 2.26608 | 1.78816 | 1.305 | 3.7104 | 78.55 | -0.2376 | 0.0151 | 0.2526 | 1,058.2501 | 0.172416 | -403.189654 | -403.181522 | -403.180577 | -403.222192 | 31.867 | CC12CC(=O)N1CCC2 | CC12CCCN1C(=O)C2 | false | CC1CC2(C)CCCC12 | O=C1CC2CCCN12 | 125.171 | 33.969 | 0.7712 | 1 | 0 |
15,528 | 3.00779 | 1.89273 | 1.24336 | 4.0254 | 74.61 | -0.2514 | 0.0084 | 0.2598 | 975.0785 | 0.143112 | -326.766596 | -326.758779 | -326.757835 | -326.798867 | 28.731 | CC1=CCCC1C#N | CC1=CCCC1C#N | true | CCC1CCCC1C | C1=CCCC1 | 107.156 | 32.094 | 1.86628 | 1 | 0 |
53,630 | 15.42482 | 0.39139 | 0.38442 | 4.1729 | 91.48 | -0.257 | -0.0601 | 0.1969 | 2,691.2477 | 0.132121 | -384.649171 | -384.638203 | -384.637259 | -384.68923 | 35.047 | CC#CCCC#CC=O | CC#CCCC#CC=O | true | CCCCCCCCC | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
15,220 | 2.83023 | 1.67502 | 1.34169 | 4.6991 | 60.06 | -0.2637 | -0.0413 | 0.2225 | 917.2275 | 0.093818 | -398.597017 | -398.589123 | -398.588179 | -398.629744 | 27.454 | OC1C(C=O)C1C#N | N#CC1C(O)C1C=O | false | CCC1C(C)C1CC | C1CC1 | 111.1 | 24.6638 | -0.68422 | 3 | 1 |
49,888 | 3.69211 | 1.25049 | 0.93964 | 3.0286 | 61.76 | -0.2701 | -0.0394 | 0.2306 | 1,125.5838 | 0.089981 | -489.983848 | -489.976204 | -489.97526 | -490.016641 | 27.027 | O=CN1CC(=O)NC1=O | O=CN1CC(=O)NC1=O | true | CCC1CC(C)CC1C | O=C1CNC(=O)N1 | 128.087 | 26.3087 | -1.3054 | 3 | 1 |
89,708 | 3.7491 | 1.20806 | 1.13137 | 1.1455 | 68.23 | -0.2526 | -0.0398 | 0.2128 | 1,096.5207 | 0.13557 | -458.944008 | -458.936191 | -458.935247 | -458.976804 | 29.887 | OC1CC2(CC1O2)C=O | O=CC12CC(O)C(C1)O2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
81,571 | 2.65211 | 1.35475 | 1.22667 | 2.4857 | 80.83 | -0.2172 | -0.0134 | 0.2039 | 1,138.2017 | 0.169026 | -403.080068 | -403.0711 | -403.070156 | -403.113912 | 33.646 | CN1C2CC1C2C(C)=O | CC(=O)C1C2CC1N2C | false | CC(C)C1C2CC1C2C | C1C2CC1N2 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
34,645 | 3.50581 | 1.20426 | 0.97156 | 1.9822 | 80.77 | -0.2361 | -0.0413 | 0.1948 | 1,183.7988 | 0.124449 | -400.713223 | -400.705047 | -400.704103 | -400.746321 | 30.4 | C#CC1=CCOC=NC1 | C#CC1=CCOC=NC1 | true | CCC1CCCCCC1 | C1=CCOC=NC1 | 121.139 | 36.227 | 0.6045 | 2 | 0 |
64,002 | 3.19385 | 1.04293 | 0.94526 | 4.2803 | 80.11 | -0.2487 | -0.0549 | 0.1938 | 1,300.619 | 0.157636 | -423.058852 | -423.049839 | -423.048895 | -423.092631 | 34.101 | CC1(O)CC=C(C1)C=O | CC1(O)CC=C(C=O)C1 | false | CCC1CCC(C)(C)C1 | C1=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
72,286 | 3.15575 | 1.61801 | 1.36885 | 2.5121 | 74.94 | -0.2239 | 0.0786 | 0.3024 | 1,004.7808 | 0.16047 | -422.988911 | -422.981443 | -422.980499 | -423.020432 | 29.877 | CC12OC3COCC1C23 | CC12OC3COCC1C32 | false | CC12CC3CCCC1C32 | C1OCC2C3OC1C23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
120,371 | 3.24266 | 0.97507 | 0.79297 | 3.9223 | 69.95 | -0.2474 | -0.0206 | 0.2268 | 1,393.0216 | 0.136671 | -455.186043 | -455.177305 | -455.176361 | -455.220322 | 31.329 | OCCC1N=CNC1=O | O=C1NC=NC1CCO | false | CCCC1CCCC1C | O=C1CN=CN1 | 128.131 | 32.1255 | -1.1045 | 3 | 2 |
73,357 | 2.43584 | 1.92271 | 1.56727 | 1.5396 | 79.96 | -0.2295 | 0.0851 | 0.3145 | 976.0651 | 0.185325 | -387.096605 | -387.089212 | -387.088268 | -387.127914 | 30.796 | CC12CCC3C(OC1)C23 | CC12CCC3C(OC1)C32 | false | CC12CCC3C(CC1)C32 | C1CC2C3OCC1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
128,516 | 3.2787 | 1.28262 | 0.92882 | 2.0869 | 65.96 | -0.1933 | 0.0246 | 0.2179 | 1,192.9089 | 0.111793 | -491.057902 | -491.048751 | -491.047807 | -491.092835 | 31.815 | COC1=C(N)C(O)=NO1 | COc1onc(O)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 130.103 | 29.1322 | -0.029 | 5 | 2 |
115,863 | 2.81359 | 1.31366 | 1.17994 | 2.5957 | 70.28 | -0.2434 | 0.0632 | 0.3066 | 1,119.2301 | 0.160553 | -460.141101 | -460.132936 | -460.131992 | -460.173756 | 31.901 | OCC1OCC2C(O)C12 | OCC1OCC2C(O)C12 | true | CCC1CCC2C(C)C12 | C1OCC2CC12 | 130.143 | 29.8126 | -1.0156 | 3 | 2 |
19,030 | 4.30169 | 2.3606 | 2.02423 | 4.145 | 61.58 | -0.261 | 0.0226 | 0.2836 | 690.3513 | 0.109842 | -378.687037 | -378.681561 | -378.680617 | -378.716496 | 22.201 | N=C1OC2CC3C2N13 | N=C1OC2CC3C2N13 | true | CC1CC2CC3C1C23 | N=C1OC2CC3C2N13 | 110.116 | 26.6317 | -0.22353 | 2 | 1 |
51,072 | 4.1108 | 1.10255 | 1.04127 | 3.6284 | 73.3 | -0.2599 | -0.001 | 0.2589 | 1,175.4872 | 0.136151 | -421.787989 | -421.78051 | -421.779566 | -421.820641 | 28.384 | O=COC12C3CC1CC23 | O=COC12C3CC1C2C3 | false | CCCC12C3CC1C2C3 | C1C2CC3C1C23 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
10,481 | 3.07387 | 1.38737 | 1.02707 | 2.429 | 68.49 | -0.2541 | -0.0397 | 0.2144 | 1,129.5622 | 0.103589 | -382.497115 | -382.488459 | -382.487515 | -382.531873 | 29.037 | CC#CC1(CO1)C=O | CC#CC1(C=O)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 110.112 | 28.197 | -0.0224 | 2 | 0 |
133,627 | 3.57186 | 0.89355 | 0.84458 | 2.079 | 64.86 | -0.3057 | 0.0849 | 0.3906 | 1,380.1288 | 0.14448 | -533.459299 | -533.450712 | -533.449768 | -533.493665 | 31.624 | FC(F)(F)CC1CCC1 | FC(F)(F)CC1CCC1 | true | CC(C)(C)CC1CCC1 | C1CCC1 | 138.132 | 28.013 | 2.7389 | 0 | 0 |
6,531 | 3.18143 | 1.52717 | 1.26236 | 2.7535 | 71.41 | -0.2517 | 0.0698 | 0.3214 | 1,045.5099 | 0.174193 | -386.125075 | -386.115443 | -386.114499 | -386.158498 | 36.147 | CC1(O)CC1(C)CO | CC1(O)CC1(C)CO | true | CCC1(C)CC1(C)C | C1CC1 | 116.16 | 30.4336 | 0.1397 | 2 | 2 |
114,550 | 2.61039 | 1.39256 | 1.09676 | 0.9633 | 81.07 | -0.2241 | 0.0659 | 0.2899 | 1,205.0419 | 0.195676 | -404.31719 | -404.308614 | -404.30767 | -404.350081 | 34.228 | CCC1CN2CC1(O)C2 | CCC1CN2CC1(O)C2 | true | CCC1CC2CC1(C)C2 | C1CN2CC1C2 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
107,338 | 3.20554 | 1.33065 | 1.10091 | 0.8896 | 83.86 | -0.217 | 0.0165 | 0.2335 | 1,187.0434 | 0.182944 | -387.08493 | -387.076375 | -387.075431 | -387.117859 | 33.579 | CCC12CC1C=CCO2 | CCC12CC1C=CCO2 | true | CCC12CCCCC1C2 | C1=CC2CC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
124,374 | 4.94808 | 1.01189 | 0.97961 | 3.7672 | 64.73 | -0.2597 | -0.0163 | 0.2434 | 1,212.2895 | 0.099513 | -473.844698 | -473.836569 | -473.835625 | -473.879097 | 28.047 | CC(=O)OC1=CC=NO1 | CC(=O)Oc1ccno1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 127.099 | 27.812 | 0.5999 | 4 | 0 |
58,756 | 2.40641 | 1.33384 | 1.13704 | 1.2689 | 85.85 | -0.2552 | 0.0732 | 0.3284 | 1,235.1064 | 0.20508 | -388.246365 | -388.236823 | -388.235878 | -388.280537 | 36.94 | CC(O)C12CC(C1)C2C | CC(O)C12CC(C1)C2C | true | CC(C)C12CC(C1)C2C | C1C2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
116,105 | 3.13811 | 1.0871 | 0.85611 | 2.8123 | 72.84 | -0.2379 | -0.0236 | 0.2144 | 1,345.0652 | 0.158478 | -460.168769 | -460.159779 | -460.158835 | -460.203134 | 32.572 | COC1COCC(=O)C1 | COC1COCC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CCCOC1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
66,308 | 4.37773 | 0.60223 | 0.57936 | 3.0212 | 80.41 | -0.249 | -0.0207 | 0.2284 | 1,927.8454 | 0.179234 | -424.222563 | -424.212187 | -424.211243 | -424.259613 | 36.372 | CC1(CCCC=O)CO1 | CC1(CCCC=O)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
111,021 | 2.68286 | 1.23196 | 0.98398 | 1.2148 | 86.77 | -0.2384 | 0.0365 | 0.2749 | 1,280.9657 | 0.170537 | -365.902668 | -365.893855 | -365.892911 | -365.936463 | 33.887 | CCC1N2CC1(C2)C#C | C#CC12CN(C1)C2CC | false | CCC1C2CC1(CC)C2 | C1C2CN1C2 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
51,890 | 4.24422 | 0.91868 | 0.79437 | 5.0765 | 73.58 | -0.2673 | 0.0062 | 0.2735 | 1,425.0019 | 0.160034 | -460.202713 | -460.194302 | -460.193357 | -460.236317 | 31.119 | O=COC1CCCCO1 | O=COC1CCCCO1 | true | CCCC1CCCCC1 | C1CCOCC1 | 130.143 | 30.74 | 0.686 | 3 | 0 |
120,772 | 3.16178 | 0.92303 | 0.8038 | 0.8778 | 76 | -0.2463 | 0.0728 | 0.319 | 1,490.7204 | 0.17013 | -440.215774 | -440.206296 | -440.205352 | -440.251286 | 33.605 | COCC1OC1C1CN1 | COCC1OC1C1CN1 | true | CCCC1CC1C1CC1 | C1NC1C1CO1 | 129.159 | 32.3277 | -0.628 | 3 | 1 |
68,438 | 2.59993 | 1.46951 | 1.15159 | 2.9446 | 82.81 | -0.2434 | -0.0199 | 0.2235 | 1,137.9877 | 0.183187 | -387.099199 | -387.09084 | -387.089896 | -387.132318 | 32.71 | CC12CC(C1)CC2C=O | CC12CC(CC1C=O)C2 | false | CCC1CC2CC1(C)C2 | C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
4,984 | 3.37699 | 2.34684 | 1.38597 | 2.659 | 68.53 | -0.1977 | -0.0034 | 0.1944 | 832.4473 | 0.109812 | -378.787816 | -378.781104 | -378.78016 | -378.818217 | 26.595 | NC1=NC=CC=C1O | Nc1ncccc1O | false | CC1CCCCC1C | c1ccncc1 | 110.116 | 30.3142 | 0.3694 | 3 | 2 |
121,025 | 2.6067 | 1.085 | 0.86174 | 0.8905 | 87.59 | -0.2318 | 0.0288 | 0.2606 | 1,447.9661 | 0.205747 | -388.293436 | -388.283765 | -388.28282 | -388.328198 | 36.094 | COCC1CC=CC1C | COCC1CC=CC1C | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.287 | 1.845 | 1 | 0 |
130,698 | 3.39022 | 1.81811 | 1.19232 | 4.4149 | 64.14 | -0.2793 | -0.033 | 0.2463 | 930.3686 | 0.093307 | -448.986518 | -448.979936 | -448.978992 | -449.018004 | 24.061 | O=C1NCC2=NC=NN12 | O=C1NCc2ncnn21 | false | CC1CCC2CCCC12 | O=C1NCc2ncnn21 | 124.103 | 27.6557 | -0.6506 | 4 | 1 |
131,829 | 2.95737 | 1.28305 | 0.95465 | 3.1541 | 66.19 | -0.2178 | 0.0218 | 0.2396 | 1,184.7381 | 0.125827 | -471.238571 | -471.230087 | -471.229142 | -471.272564 | 30.289 | OCCN1C=NNC1=O | O=c1[nH]ncn1CCO | false | CCCC1CCCC1C | O=c1[nH]cn[nH]1 | 129.119 | 29.9335 | -1.4363 | 4 | 2 |
79,521 | 3.06283 | 1.55133 | 1.26948 | 3.0763 | 73.84 | -0.2267 | 0.0577 | 0.2844 | 1,032.2836 | 0.159834 | -422.963149 | -422.955494 | -422.95455 | -422.995115 | 30.638 | CC1C2C3OC2C3C1O | CC1C(O)C2C3OC2C13 | false | CC1C(C)C2C3CC2C13 | C1CC2C3OC2C13 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
20,325 | 5.97147 | 1.32268 | 1.20665 | 1.0164 | 60.1 | -0.2732 | -0.0308 | 0.2424 | 951.8307 | 0.083762 | -377.485036 | -377.47821 | -377.477266 | -377.516876 | 24.188 | C#CCC1=NOC=N1 | C#CCc1ncon1 | false | CCCC1CCCC1 | c1ncon1 | 108.1 | 26.835 | 0.2453 | 3 | 0 |
16,235 | 2.88195 | 2.27884 | 1.45331 | 1.904 | 73.21 | -0.2392 | 0.0117 | 0.2509 | 895.2882 | 0.154223 | -347.800165 | -347.792806 | -347.791861 | -347.831681 | 28.693 | CC1CC=CC11CO1 | CC1CC=CC12CO2 | false | CC1CCCC12CC2 | C1=CC2(CC1)CO2 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
72,527 | 2.5373 | 1.61877 | 1.59887 | 0.1729 | 88.44 | -0.2363 | 0.028 | 0.2644 | 1,038.8779 | 0.20945 | -351.189924 | -351.182089 | -351.181144 | -351.221458 | 33.065 | CC12CCC(CC1)C=C2 | CC12C=CC(CC1)CC2 | false | CC12CCC(CC1)CC2 | C1=CC2CCC1CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
35,914 | 3.14691 | 1.36753 | 1.06404 | 5.1639 | 72.08 | -0.2419 | 0.0279 | 0.2698 | 1,108.2375 | 0.138672 | -417.999613 | -417.991998 | -417.991054 | -418.031911 | 29.084 | N#CC1CNCC2OC12 | N#CC1CNCC2OC12 | true | CCC1CCCC2CC12 | C1CC2OC2CN1 | 124.143 | 30.6337 | -0.50322 | 3 | 1 |
27,299 | 3.17993 | 1.33226 | 0.94443 | 7.4873 | 77.15 | -0.1995 | -0.0087 | 0.1909 | 1,190.062 | 0.124891 | -437.944496 | -437.936119 | -437.935174 | -437.977321 | 31.621 | CC1=CC(=O)C(O)=CN1 | Cc1cc(=O)c(O)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 125.127 | 33.4645 | 0.38892 | 2 | 2 |
117,250 | 4.43532 | 0.72847 | 0.67812 | 3.2589 | 79.42 | -0.2492 | -0.019 | 0.2303 | 1,729.4334 | 0.180797 | -424.226181 | -424.216112 | -424.215167 | -424.263116 | 34.872 | CCCC(=O)C1COC1 | CCCC(=O)C1COC1 | true | CCCC(C)C1CCC1 | C1COC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
81,492 | 2.27245 | 1.96643 | 1.20939 | 4.3461 | 73.63 | -0.2587 | 0.0278 | 0.2866 | 1,018.5158 | 0.135482 | -417.94106 | -417.932702 | -417.931757 | -417.973623 | 31.801 | CC1(C#N)C2NC1C2O | CC1(C#N)C2NC1C2O | true | CCC1(C)C2CC1C2C | C1C2CC1N2 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
49,352 | 2.00187 | 1.6385 | 1.27399 | 4.8712 | 69.48 | -0.2838 | -0.0346 | 0.2492 | 1,021.5824 | 0.088838 | -411.7668 | -411.758474 | -411.75753 | -411.800285 | 28.837 | N=CN1C(C#N)C1C#N | N#CC1C(C#N)N1C=N | false | CCC1C(CC)C1CC | C1CN1 | 120.115 | 29.4247 | -0.30657 | 3 | 1 |
112,393 | 3.47453 | 1.26041 | 0.97126 | 8.6192 | 63.88 | -0.2743 | -0.0263 | 0.248 | 1,146.9746 | 0.114676 | -491.140306 | -491.132699 | -491.131755 | -491.172604 | 28.413 | [NH3+]CC1OC(=O)[N-]C1=O | [NH3+]CC1OC(=O)[N-]C1=O | true | CCC1CC(C)CC1C | O=C1COC(=O)[N-]1 | 130.103 | 26.3901 | -1.3526 | 3 | 1 |
19,282 | 3.08637 | 1.77425 | 1.36344 | 2.5435 | 70.16 | -0.2385 | 0.0674 | 0.3059 | 965.5232 | 0.165981 | -365.008283 | -365.000221 | -364.999277 | -365.040589 | 30.598 | CC1C2CN2C1CO | CC1C(CO)N2CC12 | false | CCC1C(C)C2CC12 | C1CN2CC12 | 113.16 | 30.5318 | -0.3188 | 2 | 1 |
71,905 | 3.13432 | 1.73036 | 1.6931 | 0.8367 | 77.26 | -0.2059 | 0.0857 | 0.2916 | 926.8323 | 0.173883 | -403.134796 | -403.127974 | -403.12703 | -403.165412 | 29.263 | CC12CC3C(CN3C1)O2 | CC12CC3C(CN3C1)O2 | true | CC12CC3CC(C1)C3C2 | C1C2CN3CC(O2)C13 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
36,288 | 3.59803 | 1.08019 | 1.07002 | 1.4412 | 79.59 | -0.2454 | 0.0516 | 0.297 | 1,211.0459 | 0.160046 | -385.834619 | -385.826693 | -385.825748 | -385.867464 | 31.248 | C#CCC1C2CCC1O2 | C#CCC1C2CCC1O2 | true | CCCC1C2CCC1C2 | C1CC2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
40,382 | 3.80164 | 1.34185 | 1.19922 | 2.1769 | 78.49 | -0.2181 | 0.0666 | 0.2847 | 1,087.6531 | 0.160478 | -381.947809 | -381.940294 | -381.93935 | -381.979891 | 30.208 | C1NC1C12CN1C1CC21 | C1NC1C12CN1C1CC12 | false | C1CC1C12CC1C1CC12 | C1NC1C12CN1C1CC12 | 122.171 | 33.1227 | -0.5853 | 2 | 1 |
25,063 | 6.06477 | 0.91598 | 0.79967 | 3.4894 | 70.05 | -0.2223 | 0.0157 | 0.238 | 1,336.0747 | 0.099712 | -436.667271 | -436.65927 | -436.658326 | -436.700413 | 29.414 | N=C1OC=C(CC#C)O1 | C#CCc1coc(=N)o1 | false | CCCC1CCC(C)C1 | N=c1occo1 | 123.111 | 29.3657 | 0.52777 | 3 | 1 |
67,936 | 2.48891 | 1.77123 | 1.28894 | 4.9311 | 72.97 | -0.2229 | -0.0279 | 0.195 | 1,002.9525 | 0.135944 | -418.026426 | -418.018499 | -418.017555 | -418.058876 | 30.535 | CC12CC(=O)C1N=CN2 | CC12CC(=O)C1N=CN2 | true | CC1CC2(C)CCCC12 | O=C1CC2NC=NC12 | 124.143 | 33.4447 | -0.282 | 3 | 1 |
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