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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
58,599 | 2.1586 | 1.28088 | 1.02977 | 1.2548 | 83.89 | -0.2563 | 0.0514 | 0.3077 | 1,277.6399 | 0.179606 | -387.044043 | -387.033828 | -387.032884 | -387.079131 | 38.58 | CC(O)C1(CC#C)CC1 | C#CCC1(C(C)O)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
82,762 | 2.59233 | 1.81622 | 1.45617 | 0.1271 | 87.78 | -0.2752 | 0.0921 | 0.3673 | 1,032.3759 | 0.210307 | -351.163859 | -351.156643 | -351.155699 | -351.194918 | 31.083 | CC1C2CC3C2CCC13 | CC1C2CC3C1CCC23 | false | CC1C2CC3C1CCC23 | C1CC2C3CC1C2C3 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
552 | 9.56893 | 2.53695 | 2.27029 | 1.8509 | 51.95 | -0.2535 | 0.0206 | 0.274 | 567.0194 | 0.095784 | -269.170508 | -269.164562 | -269.163618 | -269.200269 | 20.79 | C#CC1CCO1 | C#CC1CCO1 | true | CCC1CCC1 | C1COC1 | 82.102 | 23.19 | 0.4085 | 1 | 0 |
14,366 | 4.27186 | 2.25373 | 1.97693 | 0.9 | 63.94 | -0.2492 | 0.0748 | 0.324 | 725.8308 | 0.132381 | -383.651842 | -383.645916 | -383.644971 | -383.681976 | 23.857 | C1C2CC11OCOC21 | C1OC2C3CC2(C3)O1 | false | C1CC2C3CC2(C1)C3 | C1OC2C3CC2(C3)O1 | 112.128 | 26.28 | 0.5217 | 2 | 0 |
88,314 | 3.04081 | 0.89808 | 0.84674 | 2.9499 | 78.94 | -0.2453 | -0.0371 | 0.2082 | 1,448.6779 | 0.156444 | -423.046403 | -423.036656 | -423.035712 | -423.082841 | 34.43 | CC1CC1C(=O)CC=O | CC1CC1C(=O)CC=O | true | CCCC(C)C1CC1C | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
110,339 | 2.91784 | 1.19891 | 1.02879 | 2.3531 | 80.4 | -0.2253 | -0.0199 | 0.2053 | 1,264.8351 | 0.169401 | -403.122573 | -403.113325 | -403.112381 | -403.156911 | 34.158 | CCN1C2C1C(=O)C2C | CCN1C2C(=O)C(C)C21 | false | CCC1C2C(C)C(C)C12 | O=C1CC2NC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
74,200 | 3.17781 | 1.36127 | 0.95926 | 7.0708 | 82.87 | -0.1745 | -0.0584 | 0.1161 | 1,173.3022 | 0.123611 | -437.909555 | -437.901128 | -437.900184 | -437.942348 | 31.879 | CC1=CC(=[NH2+])O[CH-]C1=O | Cc1cc(=[NH2+])o[cH-]c1=O | false | CC1CCC(C)C(C)C1 | [NH2+]=c1ccc(=O)[cH-]o1 | 125.127 | 30.3684 | -1.67308 | 2 | 1 |
9,270 | 6.43691 | 0.77619 | 0.72596 | 4.058 | 72.93 | -0.2832 | 0.0399 | 0.3231 | 1,541.4239 | 0.164032 | -365.087974 | -365.078412 | -365.077467 | -365.122698 | 33.775 | CCC(O)CCC#N | CCC(O)CCC#N | true | CCCCC(C)CC | 113.16 | 31.1448 | 1.06108 | 2 | 1 | |
58,955 | 2.71878 | 1.28415 | 1.08417 | 2.516 | 70.95 | -0.2341 | 0.0594 | 0.2935 | 1,177.3484 | 0.157419 | -460.106026 | -460.096851 | -460.095907 | -460.139963 | 34.462 | CC(O)C12COC1C2O | CC(O)C12COC1C2O | true | CC(C)C12CCC1C2C | C1OC2CC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
80,693 | 3.61985 | 1.23725 | 1.19955 | 3.5924 | 64.64 | -0.2576 | -0.0786 | 0.179 | 1,044.7372 | 0.10017 | -473.804952 | -473.797361 | -473.796416 | -473.837354 | 27.764 | OC1C2OC(C=O)=NC12 | O=CC1=NC2C(O)C2O1 | false | CCC1CC2C(C)C2C1 | C1=NC2CC2O1 | 127.099 | 28.1668 | -1.2743 | 4 | 1 |
131,494 | 3.98513 | 1.19629 | 1.05433 | 2.6718 | 64.48 | -0.2624 | -0.0771 | 0.1853 | 1,097.2208 | 0.10042 | -469.92857 | -469.921243 | -469.920299 | -469.960917 | 27.275 | OC1CC1C1=NON=N1 | OC1CC1c1nnon1 | false | CC1CC1C1CCCC1 | C1CC1c1nnon1 | 127.103 | 25.4578 | -0.6872 | 5 | 1 |
119,977 | 1.89949 | 1.11299 | 0.82018 | 2.1472 | 86.52 | -0.2133 | 0.0631 | 0.2764 | 1,544.8158 | 0.215678 | -405.510801 | -405.499733 | -405.498789 | -405.547254 | 39.895 | CCCC1C(CO)N1C | CCCC1C(CO)N1C | true | CCCC1C(C)C1CC | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
56,310 | 4.15892 | 0.61571 | 0.60142 | 5.2388 | 69.78 | -0.264 | 0.0065 | 0.2705 | 1,800.13 | 0.136042 | -455.183993 | -455.174595 | -455.173651 | -455.21996 | 32.49 | [O-]C(=O)C[NH2+]CCC#N | N#CCC[NH2+]CC(=O)[O-] | false | CCCCCCC(C)C | 128.131 | 26.8964 | -2.78662 | 3 | 1 | |
93,176 | 2.74426 | 1.36952 | 0.95865 | 6.1852 | 74.04 | -0.2377 | -0.0582 | 0.1795 | 1,211.9119 | 0.148415 | -439.147835 | -439.139339 | -439.138395 | -439.181315 | 31.901 | CC1CCC(=O)C(=O)N1 | CC1CCC(=O)C(=O)N1 | true | CC1CCC(C)C(C)C1 | O=C1CCCNC1=O | 127.143 | 31.8457 | -0.146 | 2 | 1 |
81,020 | 2.49865 | 1.78759 | 1.3365 | 1.6333 | 82.32 | -0.2305 | 0.0108 | 0.2413 | 1,053.2295 | 0.182848 | -387.090149 | -387.081928 | -387.080984 | -387.12207 | 33.496 | CC1C2OC1(C)CC=C2 | CC1C2C=CCC1(C)O2 | false | CC1C2CCCC1(C)C2 | C1=CC2CC(C1)O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
99,120 | 3.51133 | 0.92253 | 0.85263 | 2.1648 | 72.32 | -0.2608 | -0.0305 | 0.2303 | 1,405.3474 | 0.156275 | -460.157828 | -460.148053 | -460.147109 | -460.193755 | 35.686 | OCC(=O)CC1(O)CC1 | O=C(CO)CC1(O)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 130.143 | 30.8936 | -0.5372 | 3 | 2 |
1,956 | 7.45043 | 1.39811 | 1.34015 | 3.0097 | 65.49 | -0.245 | -0.0211 | 0.2238 | 930.7486 | 0.147503 | -309.722373 | -309.714878 | -309.713934 | -309.754416 | 26.943 | CC1CC(C1)C=O | CC1CC(C=O)C1 | false | CCC1CC(C)C1 | C1CCC1 | 98.145 | 27.952 | 1.2314 | 1 | 0 |
9,046 | 4.64077 | 0.90365 | 0.78802 | 3.9163 | 75.11 | -0.2735 | 0.0248 | 0.2983 | 1,389.5167 | 0.140306 | -326.715107 | -326.70594 | -326.704996 | -326.749375 | 32.464 | CC(CCC#N)C#C | C#CC(C)CCC#N | false | CCCCC(C)CC | 107.156 | 32.844 | 1.55948 | 1 | 0 | |
92,233 | 2.69459 | 1.78669 | 1.38335 | 2.943 | 76.78 | -0.235 | 0.0635 | 0.2985 | 990.9922 | 0.174662 | -403.124115 | -403.116996 | -403.116052 | -403.15541 | 29.893 | OC1CC2CC3NC3C12 | OC1CC2CC3NC3C12 | true | CC1CC2CC3CC3C12 | C1CC2C1CC1NC12 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
72,194 | 3.33909 | 1.78423 | 1.54724 | 1.6404 | 80.89 | -0.2166 | 0.0843 | 0.3009 | 942.9453 | 0.173915 | -365.965994 | -365.959237 | -365.958293 | -365.996587 | 28.871 | CC12CC3CC4C1C2N34 | CC12CC3CC4C1C2N34 | true | CC12CC3CC4C3C1C42 | C1C2C3C4CC1N4C23 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
43,350 | 2.93925 | 1.85047 | 1.48977 | 4.2009 | 66.62 | -0.2358 | -0.0639 | 0.1719 | 886.5558 | 0.114842 | -457.783084 | -457.776547 | -457.775603 | -457.814008 | 25.704 | O=C1C=CC2COC1O2 | O=C1C=CC2COC1O2 | true | CC1CCC2CCC1C2 | O=C1C=CC2COC1O2 | 126.111 | 28.76 | -0.1332 | 3 | 0 |
63,807 | 3.14404 | 1.41231 | 1.37585 | 0.1106 | 88.93 | -0.286 | 0.0868 | 0.3728 | 1,100.3052 | 0.207381 | -351.131099 | -351.123116 | -351.122172 | -351.162881 | 33.356 | CC1(C)CC2C3CC2C13 | CC1(C)CC2C3CC2C31 | false | CC1(C)CC2C3CC2C31 | C1CC2C3CC2C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
121,459 | 3.87181 | 0.73504 | 0.66383 | 0.6089 | 79.87 | -0.255 | 0.0165 | 0.2715 | 1,753.7509 | 0.16925 | -440.276096 | -440.265898 | -440.264954 | -440.313259 | 35.226 | CCCN=C1OCC1O | CCCN=C1OCC1O | true | CCCCC1CCC1C | N=C1CCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
117,244 | 3.08173 | 0.87964 | 0.80582 | 3.6795 | 78.37 | -0.2392 | -0.022 | 0.2172 | 1,538.0957 | 0.168518 | -440.259546 | -440.249289 | -440.248345 | -440.296423 | 35.676 | COCC(=O)C1NC1C | COCC(=O)C1NC1C | true | CCCC(C)C1CC1C | C1CN1 | 129.159 | 33.2687 | -0.4378 | 3 | 1 |
104,683 | 2.50026 | 1.59061 | 1.22216 | 3.5045 | 74.81 | -0.2429 | 0.054 | 0.2969 | 1,079.8958 | 0.172673 | -440.177578 | -440.169379 | -440.168434 | -440.210472 | 32.337 | OCC1(CO)C2CN1C2 | OCC1(CO)C2CN1C2 | true | CCC1(CC)C2CC1C2 | C1C2CN1C2 | 129.159 | 31.9656 | -1.3448 | 3 | 2 |
50,978 | 2.33116 | 1.00862 | 0.73423 | 2.8558 | 70.01 | -0.2592 | -0.0524 | 0.2068 | 1,463.3709 | 0.120053 | -475.023894 | -475.014062 | -475.013118 | -475.060634 | 32.503 | N=COC(CC=O)C=O | N=COC(C=O)CC=O | false | CCCC(CC)CCC | 129.115 | 30.4017 | -0.23343 | 4 | 1 | |
130,331 | 3.06561 | 1.46698 | 1.04993 | 4.424 | 68.49 | -0.235 | -0.0213 | 0.2137 | 1,089.7391 | 0.113733 | -450.052272 | -450.044606 | -450.043662 | -450.084925 | 28.612 | NC1=NON=C1N1CC1 | Nc1nonc1N1CC1 | false | CC1CCCC1C1CC1 | c1nonc1N1CC1 | 126.119 | 30.9234 | -0.5282 | 5 | 1 |
6,082 | 4.57828 | 0.85912 | 0.76252 | 2.6675 | 72.51 | -0.2598 | -0.0515 | 0.2083 | 1,473.128 | 0.126795 | -383.728824 | -383.71912 | -383.718176 | -383.764821 | 32.773 | CC(O)C#CC(C)=O | CC(=O)C#CC(C)O | false | CC(C)CCC(C)C | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
66,576 | 3.30979 | 1.90071 | 1.57581 | 1.1957 | 82.05 | -0.1987 | -0.041 | 0.1577 | 900.3069 | 0.147752 | -364.666867 | -364.659935 | -364.658991 | -364.697555 | 29.001 | CC12C3C1N1CC=C2C31 | CC12C3=CCN4C3C1C42 | false | CC12C3CCC4C3C1C42 | C1=C2C3C4C2N(C1)C34 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
132,373 | 1.95086 | 1.9428 | 0.97928 | 2.1293 | 58.02 | -0.3014 | -0.0602 | 0.2412 | 1,069.3422 | 0.076872 | -518.132404 | -518.125103 | -518.124159 | -518.166321 | 25.43 | CC1=NC(F)=NC(F)=N1 | Cc1nc(F)nc(F)n1 | false | CC1CC(C)CC(C)C1 | c1ncncn1 | 131.085 | 24.48 | 0.45822 | 3 | 0 |
105,208 | 2.19273 | 1.52139 | 1.08878 | 4.9102 | 68.23 | -0.24 | 0.0171 | 0.2572 | 1,141.244 | 0.146522 | -476.228321 | -476.218932 | -476.217988 | -476.262406 | 34.563 | C[NH2+]C1(CC1O)C([O-])=O | C[NH2+]C1(C(=O)[O-])CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 131.131 | 26.2112 | -3.5671 | 3 | 2 |
20,300 | 4.62684 | 1.47042 | 1.43258 | 1.0498 | 76.26 | -0.2332 | 0.0893 | 0.3225 | 969.3212 | 0.166859 | -327.858997 | -327.851848 | -327.850904 | -327.890523 | 27.947 | C1CN1C1C2CCC12 | C1CC2C1C2N1CC1 | false | C1CC1C1C2CCC21 | C1CC2C1C2N1CC1 | 109.172 | 31.575 | 0.7104 | 1 | 0 |
113,217 | 3.47177 | 0.91724 | 0.82583 | 1.3111 | 86.54 | -0.2418 | 0.0828 | 0.3246 | 1,521.6541 | 0.204306 | -388.266358 | -388.25632 | -388.255376 | -388.301421 | 38.123 | CCC1CC1(O)C1CC1 | CCC1CC1(O)C1CC1 | true | CCC1CC1(C)C1CC1 | C1CC1C1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
83,163 | 2.64425 | 1.46191 | 1.32227 | 4.0102 | 75.43 | -0.2269 | 0.0604 | 0.2873 | 1,062.8203 | 0.162196 | -419.245783 | -419.237384 | -419.23644 | -419.278875 | 31.896 | CC1C2CNC(=O)NC12 | CC1C2CNC(=O)NC12 | true | CC1CCC2C(C)C2C1 | O=C1NCC2CC2N1 | 126.159 | 32.9764 | -0.0663 | 1 | 2 |
15,732 | 2.99611 | 1.69575 | 1.2606 | 2.0788 | 63.82 | -0.2495 | -0.0379 | 0.2116 | 955.5651 | 0.104165 | -382.489371 | -382.48123 | -382.480286 | -382.522789 | 28.53 | O=C(CC#C)C1CO1 | C#CCC(=O)C1CO1 | false | CCCC(C)C1CC1 | C1CO1 | 110.112 | 28.197 | -0.0224 | 2 | 0 |
74,713 | 2.30198 | 1.71321 | 1.4563 | 1.733 | 74.64 | -0.2349 | -0.0003 | 0.2346 | 993.318 | 0.134605 | -421.820963 | -421.812613 | -421.811669 | -421.853659 | 31.768 | CC1=CC2CC1(O)C2=O | CC1=CC2CC1(O)C2=O | true | CC1CC2CC1(C)C2C | O=C1C2C=CC1C2 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
16,428 | 3.23918 | 2.16065 | 1.64713 | 0.2379 | 79.35 | -0.2767 | 0.0958 | 0.3725 | 883.7675 | 0.177077 | -311.805563 | -311.798085 | -311.797141 | -311.836644 | 29.934 | CC1C2C3CC2C13C | CC1C2C3CC2C13C | true | CC1C2C3CC2C13C | C1C2C3CC2C13 | 108.184 | 32.358 | 1.9083 | 0 | 0 |
117,466 | 5.26751 | 0.63012 | 0.56875 | 3.8443 | 71.5 | -0.251 | -0.0012 | 0.2498 | 1,901.8695 | 0.145495 | -476.287682 | -476.277393 | -476.276449 | -476.325894 | 34.233 | CCOC(=O)CNC=O | CCOC(=O)CNC=O | true | CCCCC(C)CCC | 131.131 | 30.6997 | -0.7045 | 3 | 1 | |
5,553 | 3.21579 | 1.82114 | 1.20184 | 1.7216 | 69.29 | -0.1722 | 0.0437 | 0.2159 | 971.3919 | 0.131919 | -379.941865 | -379.933746 | -379.932802 | -379.97447 | 29.991 | NC1=C(CO)NC=C1 | Nc1cc[nH]c1CO | false | CCC1CCCC1C | c1cc[nH]c1 | 112.132 | 31.1279 | 0.0892 | 2 | 3 |
50,961 | 1.81556 | 1.31887 | 0.79493 | 2.3596 | 68.93 | -0.282 | -0.0625 | 0.2195 | 1,350.1421 | 0.109768 | -453.955461 | -453.946008 | -453.945064 | -453.991252 | 31.65 | N=COC(CC#N)C=O | N#CCC(C=O)OC=N | false | CCCC(CC)CCC | 126.115 | 29.9507 | 0.09125 | 4 | 1 | |
27,832 | 2.02311 | 1.88196 | 0.97558 | 3.7009 | 74.98 | -0.1899 | 0 | 0.1899 | 1,129.8586 | 0.115655 | -450.192282 | -450.184605 | -450.183661 | -450.224145 | 30.436 | NC1=CC(=N)NC(O)=N1 | N=c1cc(N)nc(O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ccnc[nH]1 | 126.119 | 30.5196 | -0.82303 | 4 | 4 |
73,724 | 2.5603 | 1.89454 | 1.39263 | 1.307 | 81.36 | -0.2217 | 0.0864 | 0.3081 | 1,015.8361 | 0.184782 | -387.067922 | -387.060351 | -387.059407 | -387.0994 | 31.354 | CC12OCCC3CC1C23 | CC12OCCC3CC1C32 | false | CC12CCCC3CC1C32 | C1CC2CC3C(O1)C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
43,368 | 2.86906 | 1.56518 | 1.19487 | 4.2021 | 73.97 | -0.2452 | -0.0551 | 0.1901 | 1,039.0349 | 0.13685 | -421.836395 | -421.828735 | -421.82779 | -421.869376 | 28.503 | O=C1C=CCC11COC1 | O=C1C=CCC12COC2 | false | CC1CCCC12CCC2 | O=C1C=CCC12COC2 | 124.139 | 32.016 | 0.532 | 2 | 0 |
131,392 | 3.23862 | 1.27784 | 0.9163 | 1.9498 | 66.73 | -0.2099 | 0.0069 | 0.2168 | 1,165.7064 | 0.102762 | -470.04799 | -470.040044 | -470.0391 | -470.080786 | 29.156 | OC1=NNC=C1NC=O | O=CNc1c[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 127.103 | 29.9392 | -0.3164 | 3 | 3 |
32,010 | 2.95839 | 1.32296 | 0.96882 | 5.9222 | 75.49 | -0.2553 | -0.0725 | 0.1829 | 1,198.0387 | 0.124408 | -437.951822 | -437.943658 | -437.942714 | -437.985498 | 29.505 | CCC1=CC=NC(=O)O1 | CCc1ccnc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1nccco1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
36,123 | 4.28503 | 1.14286 | 1.03501 | 2.7906 | 68.76 | -0.2628 | -0.0003 | 0.2625 | 1,123.5043 | 0.113576 | -416.814882 | -416.807441 | -416.806497 | -416.847457 | 27.715 | N#CCC12CC1N=CO2 | N#CCC12CC1N=CO2 | true | CCCC12CCCC1C2 | C1=NC2CC2O1 | 122.127 | 30.943 | 0.46968 | 3 | 0 |
68,757 | 2.51659 | 1.71296 | 1.24293 | 3.4655 | 72.4 | -0.2419 | 0.0211 | 0.2631 | 1,038.7941 | 0.147788 | -439.121895 | -439.113341 | -439.112397 | -439.154572 | 32.863 | CC12CC1(O)C(=O)NC2 | CC12CNC(=O)C1(O)C2 | false | CC1CCC2(C)CC12C | O=C1NCC2CC12 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
39,352 | 2.70922 | 1.87334 | 1.40648 | 1.2056 | 77.69 | -0.2345 | 0.0838 | 0.3182 | 983.3082 | 0.174161 | -403.139398 | -403.132082 | -403.131138 | -403.171211 | 29.332 | C1N2CCC3OCCC123 | C1CC23CN2CCC3O1 | false | C1CC2CCC3CC23C1 | C1CC23CN2CCC3O1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
50,742 | 2.49988 | 1.52669 | 1.00692 | 4.0694 | 66.31 | -0.2482 | -0.0352 | 0.213 | 1,126.682 | 0.124569 | -475.052284 | -475.044254 | -475.04331 | -475.085434 | 29.245 | O=CC1NCCOC1=O | O=CC1NCCOC1=O | true | CCC1CCCCC1C | O=C1CNCCO1 | 129.115 | 28.8137 | -1.2997 | 4 | 1 |
108,613 | 2.52439 | 1.17361 | 0.89953 | 1.7675 | 89.13 | -0.2268 | 0.0211 | 0.2479 | 1,392.7093 | 0.205248 | -388.314169 | -388.303949 | -388.303005 | -388.349399 | 37.846 | CC1CCC(CO)=C1C | CC1=C(CO)CCC1C | false | CCC1CCC(C)C1C | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
85,981 | 2.66719 | 1.23947 | 1.02317 | 1.4308 | 78.23 | -0.2599 | 0.0713 | 0.3311 | 1,262.668 | 0.18066 | -424.193958 | -424.184586 | -424.183641 | -424.228034 | 35.663 | CC1CC(O)(C1)C1CO1 | CC1CC(O)(C2CO2)C1 | false | CC1CC(C)(C2CC2)C1 | C1CC(C2CO2)C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
11,641 | 3.27864 | 1.84952 | 1.45541 | 1.2857 | 75.45 | -0.2388 | 0.0364 | 0.2752 | 912.6345 | 0.142044 | -326.614498 | -326.607025 | -326.60608 | -326.645998 | 29.061 | CC1N2CC1(C2)C#C | C#CC12CN(C1)C2C | false | CCC12CC(C1)C2C | C1C2CN1C2 | 107.156 | 32.301 | 0.3237 | 1 | 0 |
15,132 | 10.03805 | 0.67222 | 0.65883 | 2.0856 | 69.35 | -0.2548 | -0.0344 | 0.2204 | 1,610.8646 | 0.104301 | -382.489311 | -382.480841 | -382.479897 | -382.524784 | 27.93 | O=CCC#CC1CO1 | O=CCC#CC1CO1 | true | CCCCCC1CC1 | C1CO1 | 110.112 | 28.197 | -0.0224 | 2 | 0 |
87,282 | 2.18041 | 1.43438 | 1.00923 | 2.9363 | 80.12 | -0.2418 | -0.0232 | 0.2186 | 1,247.6748 | 0.16948 | -403.121488 | -403.112127 | -403.111183 | -403.155893 | 34.677 | CC1NC1(C=O)C1CC1 | CC1NC1(C=O)C1CC1 | true | CCC1(C2CC2)CC1C | C1CC1C1CN1 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
95,982 | 2.40655 | 1.37693 | 1.10018 | 3.0714 | 77.98 | -0.2412 | -0.0186 | 0.2226 | 1,204.787 | 0.181884 | -424.253849 | -424.244235 | -424.24329 | -424.289684 | 34.81 | CC1COCC1C(C)=O | CC(=O)C1COCC1C | false | CC(C)C1CCCC1C | C1CCOC1 | 128.171 | 34.154 | 0.8579 | 2 | 0 |
82,763 | 2.68265 | 1.86158 | 1.47906 | 1.5655 | 80.51 | -0.233 | 0.0924 | 0.3254 | 984.8106 | 0.186342 | -387.084009 | -387.077025 | -387.076081 | -387.114958 | 29.565 | CC1C2CC3C2COC13 | CC1C2CC3C2COC13 | true | CC1C2CC3C1CCC23 | C1C2CC3C1OCC23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
28,351 | 3.15902 | 1.37675 | 0.97034 | 3.8493 | 82.03 | -0.2187 | -0.0472 | 0.1715 | 1,198.3605 | 0.136574 | -418.088016 | -418.079526 | -418.078582 | -418.121099 | 31.444 | CC1=CN=C(C)C(=O)N1 | Cc1cnc(C)c(=O)[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cncc[nH]1 | 124.143 | 34.3317 | 0.38674 | 2 | 1 |
3,562 | 5.16573 | 3.0477 | 3.02365 | 1.468 | 63.2 | -0.2274 | 0.1048 | 0.3322 | 565.6007 | 0.140476 | -288.580309 | -288.575408 | -288.574463 | -288.608534 | 21.158 | C1C2C3CC(C3)N12 | C1C2CC1N1CC21 | false | C1C2CC1C1CC21 | C1C2CC1N1CC21 | 95.145 | 27.006 | 0.4628 | 1 | 0 |
91,399 | 3.21572 | 1.41011 | 1.33961 | 1.0873 | 71.15 | -0.2477 | -0.0203 | 0.2274 | 1,008.881 | 0.150403 | -439.08211 | -439.074842 | -439.073898 | -439.113681 | 29.358 | OC1CC2NC(C1)C2=O | O=C1C2CC(O)CC1N2 | false | CC1CC2CC(C1)C2C | O=C1C2CCCC1N2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
112,041 | 2.38706 | 1.34149 | 1.09092 | 1.7647 | 82.09 | -0.2422 | 0.0267 | 0.2688 | 1,250.1596 | 0.193372 | -404.38321 | -404.373499 | -404.372555 | -404.418014 | 36.467 | CCC1N=COC1(C)C | CCC1N=COC1(C)C | true | CCC1CCCC1(C)C | C1=NCCO1 | 127.187 | 37.735 | 1.6021 | 2 | 0 |
114,362 | 2.78745 | 1.23038 | 1.14024 | 2.5019 | 77.82 | -0.2439 | 0.0617 | 0.3057 | 1,211.0529 | 0.182771 | -424.197135 | -424.188421 | -424.187477 | -424.231035 | 33.486 | CCC1OC2C(O)CC12 | CCC1OC2C(O)CC12 | true | CCC1CC2C(C)CC12 | C1CC2OCC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
76,173 | 2.05132 | 1.43667 | 1.19138 | 3.8402 | 80.96 | -0.2672 | 0.0172 | 0.2844 | 1,182.4897 | 0.167716 | -403.15796 | -403.147454 | -403.14651 | -403.192638 | 38.483 | CC1C(C)(C)C1(O)C#N | CC1C(C)(C)C1(O)C#N | true | CCC1(C)C(C)C1(C)C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
62,952 | 2.09425 | 1.84157 | 1.42248 | 1.5139 | 78.58 | -0.2342 | 0.0712 | 0.3053 | 1,037.4535 | 0.169468 | -403.081907 | -403.073228 | -403.072284 | -403.114514 | 34.103 | CC1(C)C2NC2C11CO1 | CC1(C)C2NC2C12CO2 | false | CC1(C)C2CC2C12CC2 | C1OC12CC1NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
105,377 | 2.63959 | 1.20895 | 0.96074 | 3.0508 | 78.83 | -0.2493 | 0.083 | 0.3324 | 1,292.5895 | 0.182197 | -424.186361 | -424.17725 | -424.176306 | -424.220229 | 34.783 | OCC1(CC1)CC1OC1 | OCC1(CC2CO2)CC1 | false | CCC1(CC2CC2)CC1 | C1CC1CC1CO1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
78,024 | 2.24155 | 1.42157 | 1.22442 | 1.2502 | 84.95 | -0.2419 | 0.0778 | 0.3196 | 1,193.5833 | 0.205915 | -388.29504 | -388.285547 | -388.284603 | -388.328541 | 37.079 | CC1C2C(C)CCC12O | CC1CCC2(O)C(C)C12 | false | CC1CCC2(C)C(C)C12 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
29,843 | 4.03697 | 1.10997 | 0.87542 | 3.2307 | 78.98 | -0.2012 | 0.0061 | 0.2073 | 1,258.9755 | 0.11219 | -416.819954 | -416.811223 | -416.810278 | -416.854349 | 31.577 | CN1C=C(N=C1O)C#C | C#Cc1cn(C)c(O)n1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 122.127 | 32.8078 | 0.107 | 3 | 1 |
91,619 | 2.19905 | 1.89018 | 1.39157 | 1.3828 | 82.48 | -0.2261 | 0.0213 | 0.2475 | 1,039.2859 | 0.184929 | -387.10794 | -387.100027 | -387.099083 | -387.139838 | 32.474 | CC1=CC2CC(O)C1C2 | CC1=CC2CC(O)C1C2 | true | CC1CC2CC(C)C1C2 | C1=CC2CCC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
46,100 | 4.12786 | 0.93981 | 0.88357 | 2.7169 | 78.8 | -0.2579 | 0.026 | 0.2839 | 1,339.1266 | 0.147823 | -401.939833 | -401.931247 | -401.930303 | -401.973625 | 32.139 | N=C1CC(CC#C)CO1 | C#CCC1COC(=N)C1 | false | CCCC1CCC(C)C1 | N=C1CCCO1 | 123.155 | 35.2357 | 1.02347 | 2 | 1 |
119,836 | 5.1533 | 0.724 | 0.65588 | 1.1058 | 89.71 | -0.224 | 0.0352 | 0.2593 | 1,795.6057 | 0.204975 | -388.300599 | -388.290575 | -388.289631 | -388.336133 | 36.493 | COCC1=CCC(C)C1 | COCC1=CCC(C)C1 | true | CCCC1CCC(C)C1 | C1=CCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
81,539 | 4.22852 | 1.19557 | 1.03865 | 0.9626 | 63.15 | -0.2621 | -0.0489 | 0.2132 | 1,098.2795 | 0.110745 | -494.829413 | -494.821792 | -494.820848 | -494.861389 | 29.664 | OC1C2OC1C2(O)C=O | O=CC1(O)C2OC1C2O | false | CCC1(C)C2CC1C2C | C1C2CC1O2 | 130.099 | 25.6816 | -1.9417 | 4 | 2 |
29,686 | 2.40791 | 1.50634 | 0.94774 | 1.077 | 88.63 | -0.1806 | 0.0565 | 0.2371 | 1,286.3598 | 0.181865 | -383.315939 | -383.305403 | -383.304459 | -383.351622 | 37.667 | CN1C(C)=CC(C)=C1N | Cc1cc(C)n(C)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 124.187 | 39.2994 | 1.22414 | 2 | 1 |
50,680 | 2.13454 | 1.5189 | 1.06775 | 5.1899 | 72.73 | -0.2429 | -0.0358 | 0.2071 | 1,144.3307 | 0.136743 | -418.026078 | -418.017371 | -418.016427 | -418.060718 | 30.714 | O=CC1NCCC1C#N | N#CC1CCNC1C=O | false | CCC1CCCC1CC | C1CCNC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
33,080 | 6.34485 | 0.74356 | 0.67384 | 2.505 | 73.95 | -0.2196 | 0.0283 | 0.2479 | 1,647.8159 | 0.147404 | -439.129585 | -439.120634 | -439.11969 | -439.16412 | 32.477 | CCCC1=COC(O)=N1 | CCCc1coc(O)n1 | false | CCCC1CCC(C)C1 | c1cocn1 | 127.143 | 32.1628 | 1.3327 | 3 | 1 |
128,086 | 4.66875 | 1.13157 | 0.9161 | 5.3803 | 62.14 | -0.2974 | -0.0799 | 0.2175 | 1,183.2898 | 0.089257 | -482.216873 | -482.208833 | -482.207889 | -482.250794 | 26.895 | CNC(=O)N1N=NN=N1 | CNC(=O)n1nnnn1 | false | CCC(C)C1CCCC1 | n1nn[nH]n1 | 128.095 | 25.4657 | -1.7444 | 6 | 1 |
19,872 | 4.14591 | 2.13612 | 1.85065 | 2.5497 | 62.32 | -0.2401 | 0.0723 | 0.3124 | 748.9241 | 0.132728 | -383.692673 | -383.686673 | -383.685729 | -383.722736 | 23.847 | C1OCC2C3OC3C12 | C1OCC2C1C1OC21 | false | C1CC2C(C1)C1CC21 | C1OCC2C1C1OC21 | 112.128 | 26.46 | 0.03 | 2 | 0 |
111,681 | 2.43015 | 1.37358 | 1.26402 | 2.8743 | 76.99 | -0.238 | 0.0711 | 0.3092 | 1,139.8013 | 0.183843 | -424.204649 | -424.195881 | -424.194937 | -424.238436 | 33.48 | CC1COC2C(CO)C12 | CC1COC2C(CO)C12 | true | CCC1C2CCC(C)C12 | C1CC2CC2O1 | 128.171 | 32.9698 | 0.2596 | 2 | 1 |
84,011 | 2.09979 | 1.67832 | 1.39082 | 1.4138 | 78.01 | -0.2315 | 0.0755 | 0.3071 | 1,085.4193 | 0.182686 | -424.211365 | -424.202443 | -424.201498 | -424.244736 | 33.972 | CC1C2COCOC12C | CC1C2COCOC12C | true | CC1C2CCCCC12C | C1OCC2CC2O1 | 128.171 | 32.963 | 1.0153 | 2 | 0 |
111,726 | 2.18372 | 1.45852 | 1.06218 | 1.981 | 76.46 | -0.2352 | 0.0086 | 0.2439 | 1,166.5175 | 0.134237 | -421.735665 | -421.72694 | -421.725996 | -421.769347 | 32.645 | OCC1C2COC12C#C | C#CC12OCC1C2CO | false | CCC1C2CCC12CC | C1OC2CC12 | 124.139 | 31.5818 | -0.3731 | 2 | 1 |
113,255 | 4.8886 | 0.77849 | 0.75064 | 0.6634 | 78.25 | -0.2498 | 0.0413 | 0.2911 | 1,533.3903 | 0.155855 | -422.967245 | -422.95707 | -422.956126 | -423.00267 | 37.298 | OCC1CC1(O)CC#C | C#CCC1(O)CC1CO | false | CCCC1(C)CC1CC | C1CC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
46,669 | 2.84466 | 1.79439 | 1.34877 | 3.7463 | 73.35 | -0.234 | -0.0292 | 0.2048 | 954.5518 | 0.138418 | -417.915297 | -417.908511 | -417.907567 | -417.946427 | 27.579 | O=C1CNC2C3CC12N3 | O=C1CNC2C3CC12N3 | true | CC1CCC2C3CC12C3 | O=C1CNC2C3CC12N3 | 124.143 | 31.0694 | -1.3584 | 3 | 2 |
9,744 | 3.14207 | 1.63957 | 1.48657 | 1.4729 | 75.02 | -0.2356 | 0.0295 | 0.2651 | 966.8548 | 0.177192 | -349.016731 | -349.008427 | -349.007482 | -349.049049 | 32.105 | CC1(CO)CC=CC1 | CC1(CO)CC=CC1 | true | CCC1(C)CCCC1 | C1=CCCC1 | 112.172 | 33.5668 | 1.335 | 1 | 1 |
28,183 | 5.33764 | 1.3137 | 1.05716 | 2.6757 | 70.21 | -0.1845 | 0.0301 | 0.2146 | 1,051.4327 | 0.104287 | -432.896281 | -432.889309 | -432.888365 | -432.927397 | 27.212 | NC1=NC2=C(N1)OC=C2 | Nc1nc2ccoc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2ccoc2[nH]1 | 123.115 | 32.7721 | 0.7381 | 3 | 2 |
40,675 | 3.69694 | 1.044 | 0.94996 | 1.1247 | 80.98 | -0.218 | 0.0724 | 0.2904 | 1,313.3317 | 0.170385 | -403.073221 | -403.064684 | -403.06374 | -403.107114 | 32.137 | C1CN1C1CC11CCO1 | C1CC2(CC2N2CC2)O1 | false | C1CC2(C1)CC2C1CC1 | C1CC2(CC2N2CC2)O1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
93,919 | 3.46059 | 1.10189 | 1.04235 | 6.0269 | 74.53 | -0.247 | 0.0301 | 0.2771 | 1,233.2845 | 0.1733 | -440.333911 | -440.325458 | -440.324514 | -440.367348 | 32.206 | CC1CC(C[NH2+]1)C([O-])=O | CC1CC(C(=O)[O-])C[NH2+]1 | false | CC1CCC(C(C)C)C1 | C1CC[NH2+]C1 | 129.159 | 29.3684 | -2.2919 | 2 | 1 |
127,366 | 3.54607 | 1.80844 | 1.20677 | 5.2591 | 68.37 | -0.2466 | -0.0053 | 0.2413 | 949.6223 | 0.104982 | -429.056153 | -429.049322 | -429.048378 | -429.088045 | 24.73 | CN1C=NN2N=CN=C12 | Cn1cnn2ncnc12 | false | CC1CCC2CCCC12 | c1nc2[nH]cnn2n1 | 123.119 | 29.753 | -0.5372 | 5 | 0 |
94,087 | 3.80244 | 1.02597 | 0.88084 | 3.8057 | 82.16 | -0.2235 | 0.0315 | 0.255 | 1,357.4034 | 0.184805 | -420.435248 | -420.426586 | -420.425642 | -420.4687 | 32.874 | CN1CCN(CC1)C=O | CN1CCN(C=O)CC1 | false | CCC1CCC(C)CC1 | C1CNCCN1 | 128.175 | 35.134 | -0.6098 | 2 | 0 |
131,862 | 5.57792 | 0.76773 | 0.69043 | 4.2954 | 72.13 | -0.2147 | 0.0069 | 0.2217 | 1,566.2009 | 0.136649 | -455.124222 | -455.115589 | -455.114645 | -455.158713 | 30.984 | OCCNC1=NOC=C1 | OCCNc1ccon1 | false | CCCCC1CCCC1 | c1cnoc1 | 128.131 | 32.0785 | 0.0788 | 4 | 2 |
59,970 | 2.2921 | 1.07693 | 0.90615 | 3.7674 | 78.78 | -0.2355 | 0.0361 | 0.2716 | 1,419.1505 | 0.19264 | -441.532607 | -441.521833 | -441.520889 | -441.568253 | 39.83 | CC(O)CC(C)C(N)=O | CC(O)CC(C)C(N)=O | true | CC(C)CC(C)C(C)C | 131.175 | 34.6562 | -0.1213 | 2 | 2 | |
3,312 | 6.58125 | 1.94869 | 1.75196 | 3.1831 | 54.12 | -0.2437 | -0.0274 | 0.2163 | 704.1266 | 0.100985 | -344.415609 | -344.409456 | -344.408512 | -344.446015 | 22.135 | O=CC1CC2OC12 | O=CC1CC2OC12 | true | CCC1CC2CC12 | C1CC2OC12 | 98.101 | 22.832 | -0.0274 | 2 | 0 |
84,441 | 3.24213 | 1.46882 | 1.31281 | 2.3639 | 75.57 | -0.2408 | -0.0018 | 0.2391 | 1,039.7257 | 0.159911 | -423.016822 | -423.009012 | -423.008068 | -423.048571 | 31.778 | CC12CC(O1)C(O)C=C2 | CC12C=CC(O)C(C1)O2 | false | CC1CCC2(C)CC1C2 | C1=CC2CC(C1)O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
1,018 | 9.45643 | 1.98007 | 1.63725 | 4.1333 | 61.03 | -0.2181 | 0.005 | 0.2231 | 696.2961 | 0.080033 | -302.303791 | -302.298031 | -302.297086 | -302.333127 | 21.6 | C#CC1=CNC=N1 | C#Cc1c[nH]cn1 | false | CCC1CCCC1 | c1c[nH]cn1 | 92.101 | 26.5227 | 0.391 | 1 | 1 |
125,069 | 3.03097 | 1.37558 | 0.98646 | 2.7213 | 74.96 | -0.213 | 0.0051 | 0.2181 | 1,153.269 | 0.126543 | -430.255405 | -430.247102 | -430.246157 | -430.288927 | 30.164 | CC1=C(NC=N)N=NN1 | Cc1[nH]nnc1NC=N | false | CCCC1CCCC1C | c1c[nH]nn1 | 125.135 | 33.5261 | 0.13209 | 3 | 3 |
26,871 | 3.08247 | 1.46529 | 0.99985 | 5.1589 | 76.84 | -0.2104 | -0.0591 | 0.1514 | 1,120.6613 | 0.112112 | -454.003797 | -453.995536 | -453.994592 | -454.036547 | 30.853 | CC1=C(N)OC(=O)C=N1 | Cc1ncc(=O)oc1N | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 126.115 | 31.9224 | -0.07458 | 4 | 1 |
8,948 | 3.58358 | 1.12317 | 0.91314 | 1.0264 | 82.38 | -0.2473 | 0.085 | 0.3323 | 1,374.4738 | 0.220716 | -351.408443 | -351.397626 | -351.396682 | -351.444224 | 38.807 | CCC(C)C(C)OC | CCC(C)C(C)OC | true | CCC(C)C(C)CC | 116.204 | 35.926 | 2.0674 | 1 | 0 | |
72,449 | 2.53512 | 2.21023 | 1.58919 | 1.7992 | 65.85 | -0.2548 | 0.0863 | 0.3411 | 880.0248 | 0.136741 | -458.943533 | -458.936702 | -458.935758 | -458.974358 | 27.933 | CC12OCC(O1)C1OC21 | CC12OCC(O1)C1OC12 | false | CC12CCC(C1)C1CC12 | C1OC2OC1C1OC21 | 128.127 | 27.891 | -0.101 | 3 | 0 |
25,446 | 6.68371 | 0.89479 | 0.78914 | 1.6102 | 83.63 | -0.2283 | -0.0501 | 0.1783 | 1,342.2387 | 0.100945 | -399.575378 | -399.567638 | -399.566694 | -399.607739 | 28.941 | O=CN1C=CC(=C1)C#C | C#Cc1ccn(C=O)c1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 119.123 | 34.5155 | 0.5077 | 2 | 0 |
129,892 | 5.44417 | 1.34202 | 1.07803 | 2.4083 | 71.29 | -0.1803 | 0.0127 | 0.1931 | 1,032.8177 | 0.105001 | -429.070998 | -429.064085 | -429.063141 | -429.101982 | 27.081 | NC1=CN2N=CNC2=N1 | Nc1cn2nc[nH]c2n1 | false | CC1CC2CCCC2C1 | c1cn2nc[nH]c2n1 | 123.119 | 31.7501 | -0.3604 | 4 | 2 |
77,690 | 2.5966 | 1.3263 | 1.17733 | 1.1637 | 79.01 | -0.248 | 0.071 | 0.3191 | 1,170.7122 | 0.180369 | -424.20225 | -424.192691 | -424.191747 | -424.23583 | 37.266 | CC1(O)CC2(CC2)C1O | CC1(O)CC2(CC2)C1O | true | CC1C(C)(C)CC12CC2 | C1CC2(C1)CC2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
29,755 | 3.10447 | 1.51649 | 1.10956 | 3.6279 | 75.2 | -0.2244 | 0.0211 | 0.2456 | 1,080.6486 | 0.137407 | -418.009279 | -418.001317 | -418.000373 | -418.041942 | 29.9 | CC1C(O)C2=NC=CN12 | CC1C(O)c2nccn21 | false | CC1C(C)C2CCCC12 | c1cn2c(n1)CC2 | 124.143 | 31.8978 | 0.4911 | 3 | 1 |
26,951 | 3.0731 | 1.38129 | 1.03576 | 0.4488 | 76.54 | -0.2228 | 0.0075 | 0.2303 | 1,154.8888 | 0.136776 | -418.014112 | -418.006078 | -418.005134 | -418.047305 | 29.555 | CC1=C(N=CO1)N1CC1 | Cc1ocnc1N1CC1 | false | CC1CCCC1C1CC1 | c1nc(N2CC2)co1 | 124.143 | 33.453 | 0.80302 | 3 | 0 |
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