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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
58,930 | 2.89092 | 1.59968 | 1.26259 | 1.4146 | 67.18 | -0.2547 | 0.0318 | 0.2865 | 1,013.2678 | 0.133048 | -458.839653 | -458.831413 | -458.830469 | -458.873146 | 31.075 | CC(O)C12OC3C1OC23 | CC(O)C12OC3C1OC32 | false | CC(C)C12CC3C1CC32 | O1C2C3OC2C13 | 128.127 | 27.9458 | -0.7142 | 3 | 1 |
127,000 | 3.7598 | 0.98458 | 0.83155 | 2.8998 | 75.35 | -0.1919 | 0.0556 | 0.2475 | 1,395.7885 | 0.148692 | -435.280832 | -435.271692 | -435.270748 | -435.315042 | 33.631 | CCOC1=CC(N)=NN1 | CCOc1cc(N)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 127.147 | 34.1691 | 0.3906 | 3 | 2 |
44,702 | 3.44852 | 1.33174 | 1.08585 | 3.0945 | 69.55 | -0.2484 | -0.0359 | 0.2124 | 1,081.8885 | 0.125327 | -437.931569 | -437.924272 | -437.923327 | -437.963819 | 27.847 | O=C1CC2CC(=O)CN12 | O=C1CC2CC(=O)N2C1 | false | CC1CC2CC(C)C2C1 | O=C1CC2CC(=O)N2C1 | 125.127 | 29.742 | -0.4399 | 2 | 0 |
128,770 | 3.42669 | 1.03181 | 0.80591 | 5.0851 | 72.52 | -0.2078 | 0.0089 | 0.2167 | 1,387.986 | 0.13682 | -451.307598 | -451.298491 | -451.297547 | -451.342738 | 31.791 | COCC1=C(N)N=NN1 | COCc1[nH]nnc1N | false | CCCC1CCCC1C | c1c[nH]nn1 | 128.135 | 31.5081 | -0.4667 | 4 | 2 |
47,875 | 2.28728 | 1.73611 | 1.13376 | 5.8234 | 68.99 | -0.2497 | -0.0617 | 0.188 | 1,073.1083 | 0.136599 | -459.004025 | -458.995833 | -458.994889 | -459.037387 | 30.012 | O=C1CCCCOC1=O | O=C1CCCCOC1=O | true | CC1CCCCCC1C | O=C1CCCCOC1=O | 128.127 | 29.817 | 0.2826 | 3 | 0 |
98,878 | 4.07772 | 1.0031 | 0.81737 | 1.3126 | 77.32 | -0.2248 | -0.0072 | 0.2176 | 1,362.1136 | 0.148805 | -435.26637 | -435.257392 | -435.256448 | -435.300873 | 31.794 | OCC(=N)N1CCN=C1 | N=C(CO)N1C=NCC1 | false | CCC(C)C1CCCC1 | C1=NCCN1 | 127.147 | 34.8775 | -0.70013 | 3 | 2 |
95,154 | 2.7672 | 1.80825 | 1.51506 | 1.6117 | 66.76 | -0.2503 | -0.0029 | 0.2474 | 912.828 | 0.138063 | -458.95409 | -458.947066 | -458.946122 | -458.985198 | 28.407 | OC1COC2OC1C=C2 | OC1COC2C=CC1O2 | false | CC1CCC2CCC1C2 | C1=CC2OCCC1O2 | 128.127 | 29.7598 | -0.3414 | 3 | 1 |
24,009 | 1.98935 | 1.8826 | 0.96725 | 3.8657 | 75.01 | -0.251 | -0.0383 | 0.2127 | 1,100.5991 | 0.077862 | -398.358351 | -398.350939 | -398.349994 | -398.390529 | 27.349 | C#CC1=COC=C1C#N | C#Cc1cocc1C#N | false | CCC1CCCC1CC | c1ccoc1 | 117.107 | 31.358 | 1.13258 | 2 | 0 |
76,768 | 2.34224 | 1.74378 | 1.38909 | 1.015 | 62.76 | -0.2526 | 0.0384 | 0.2911 | 973.1419 | 0.13522 | -496.052354 | -496.044152 | -496.043207 | -496.085135 | 31.466 | OC1C(O)C2(O)COC12 | OC1C(O)C2(O)COC12 | true | CC1C(C)C2(C)CCC12 | C1CC2OCC12 | 132.115 | 26.7034 | -2.1483 | 4 | 3 |
15,366 | 6.00022 | 0.87075 | 0.84061 | 3.158 | 69.9 | -0.2508 | -0.0259 | 0.225 | 1,387.8945 | 0.151117 | -384.932559 | -384.923489 | -384.922545 | -384.967581 | 31.234 | CCC1OC1CC=O | CCC1OC1CC=O | true | CCCC1CC1CC | C1CO1 | 114.144 | 29.633 | 0.7528 | 2 | 0 |
52,114 | 5.5734 | 0.752 | 0.71935 | 1.108 | 69.58 | -0.2439 | -0.0352 | 0.2086 | 1,528.7894 | 0.132766 | -458.899675 | -458.890899 | -458.889954 | -458.934752 | 30.963 | O=CCOC12CC1OC2 | O=CCOC12COC1C2 | false | CCCCC12CCC1C2 | C1OC2CC12 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
115,902 | 3.31508 | 1.25915 | 1.09344 | 2.4954 | 77.86 | -0.2365 | 0.0761 | 0.3126 | 1,193.4389 | 0.184181 | -424.205331 | -424.197155 | -424.19621 | -424.238124 | 31.812 | COC1CCC2CC1O2 | COC1CCC2CC1O2 | true | CCC1CCC2CC1C2 | C1CC2CC(C1)O2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
59,815 | 4.5528 | 0.62221 | 0.62068 | 1.7575 | 78.72 | -0.2566 | 0.0075 | 0.2642 | 1,885.2356 | 0.156527 | -456.400093 | -456.389467 | -456.388522 | -456.436758 | 37.075 | CC(C)N=COC(N)=O | CC(C)N=COC(N)=O | true | CC(C)CCCC(C)C | 130.147 | 34.2964 | 0.5184 | 3 | 1 | |
98,859 | 3.05269 | 1.07152 | 0.932 | 2.7421 | 72.26 | -0.2605 | -0.0382 | 0.2223 | 1,303.8324 | 0.1583 | -460.165395 | -460.156307 | -460.155363 | -460.199939 | 33.704 | OCC(=O)C1CCC1O | O=C(CO)C1CCC1O | false | CCC(C)C1CCC1C | C1CCC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
18,918 | 4.07675 | 2.37551 | 2.0889 | 2.8097 | 62.5 | -0.2217 | 0.0723 | 0.2941 | 694.4046 | 0.120519 | -362.594252 | -362.588499 | -362.587555 | -362.623652 | 24.045 | OC12C3CC4C1N4C23 | OC12C3CC4C1N4C32 | false | CC12C3CC4C(C41)C32 | C1C2C3C2N2C1C32 | 109.128 | 26.2598 | -0.814 | 2 | 1 |
91,433 | 2.29281 | 1.63241 | 1.13076 | 3.1268 | 79.89 | -0.2174 | -0.0337 | 0.1838 | 1,127.9671 | 0.170466 | -403.103741 | -403.095168 | -403.094224 | -403.137375 | 32.417 | CC1CC2CC(C=O)N12 | CC1CC2CC(C=O)N12 | true | CCC1CC2CC(C)C12 | C1CN2CCC12 | 125.171 | 34.175 | 0.4204 | 2 | 0 |
49,046 | 2.19474 | 1.85891 | 1.34055 | 3.4415 | 63.51 | -0.2646 | -0.0554 | 0.2092 | 964.4233 | 0.099484 | -473.785639 | -473.777924 | -473.77698 | -473.818788 | 27.517 | N=C1OC2COC12C=O | N=C1OC2COC12C=O | true | CCC12CCC1CC2C | N=C1OC2COC12 | 127.099 | 27.3467 | -0.66963 | 4 | 1 |
110,811 | 2.36062 | 1.57833 | 1.19673 | 5.5772 | 72.62 | -0.2348 | 0.0151 | 0.2499 | 1,077.9634 | 0.136009 | -417.945909 | -417.937513 | -417.936569 | -417.979261 | 30.757 | COC1C2NC(C#N)C12 | COC1C2NC(C#N)C21 | false | CCC1CC2C(CC)C12 | C1NC2CC12 | 124.143 | 30.6117 | -0.50482 | 3 | 1 |
31,191 | 2.07086 | 1.58437 | 0.94667 | 0.4112 | 84.52 | -0.2137 | -0.0026 | 0.2111 | 1,233.9827 | 0.135125 | -384.700113 | -384.691398 | -384.690454 | -384.733938 | 32.372 | CCC1=C(C=CO1)C#C | C#Cc1ccoc1CC | false | CCC1CCCC1CC | c1ccoc1 | 120.151 | 36.021 | 1.8233 | 1 | 0 |
43,309 | 2.91467 | 1.85953 | 1.44182 | 4.3231 | 73.66 | -0.2374 | -0.0576 | 0.1798 | 909.0047 | 0.126416 | -400.721544 | -400.714972 | -400.714028 | -400.752453 | 26.448 | O=C1C=CC2C3CN3C12 | O=C1C=CC2C3CN3C12 | true | CC1CCC2C3CC3C12 | O=C1C=CC2C3CN3C12 | 121.139 | 31.919 | -0.1921 | 2 | 0 |
90,107 | 2.87109 | 1.50595 | 1.33739 | 3.421 | 73.44 | -0.2259 | 0.0514 | 0.2773 | 1,014.0251 | 0.14779 | -438.926814 | -438.919236 | -438.918291 | -438.958333 | 31.063 | OC1CC23NC(C2O)C13 | OC1CC23NC(C2O)C13 | true | CC1CC23CC(C2C)C13 | C1CC23CC(N2)C13 | 127.143 | 29.7753 | -1.5477 | 3 | 3 |
47,001 | 2.67679 | 1.78718 | 1.42817 | 4.8266 | 70.94 | -0.2282 | 0.0241 | 0.2522 | 957.0809 | 0.151811 | -439.131708 | -439.1246 | -439.123656 | -439.163299 | 28.066 | O=C1NCC2COC1C2 | O=C1NCC2COC1C2 | true | CC1CCC2CCC1C2 | O=C1NCC2COC1C2 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
84,875 | 2.11163 | 1.76905 | 1.34611 | 1.8085 | 79.22 | -0.2399 | 0.0101 | 0.2501 | 1,075.2946 | 0.181683 | -424.235928 | -424.226779 | -424.225835 | -424.268928 | 36.016 | CC1(C)OCC=CC1O | CC1(C)OCC=CC1O | true | CC1CCCCC1(C)C | C1=CCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
58,972 | 2.31083 | 1.25677 | 0.97361 | 3.0826 | 82.5 | -0.2195 | 0.0229 | 0.2425 | 1,313.4346 | 0.18067 | -424.234087 | -424.223957 | -424.223013 | -424.269569 | 36.399 | CC(O)C1=C(C)COC1 | CC1=C(C(C)O)COC1 | false | CC(C)C1CCCC1C | C1=CCOC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
57,619 | 4.27847 | 0.85143 | 0.83931 | 3.6073 | 76.45 | -0.2693 | -0.0012 | 0.2681 | 1,384.4823 | 0.146397 | -398.159198 | -398.149256 | -398.148311 | -398.194046 | 35.953 | CC(N)(CC#N)CC#N | CC(N)(CC#N)CC#N | true | CCCC(C)(C)CCC | 123.159 | 33.0524 | 0.53116 | 3 | 1 | |
105,099 | 2.82887 | 1.225 | 1.1062 | 2.2308 | 70.53 | -0.2388 | 0.0691 | 0.3079 | 1,174.2851 | 0.158028 | -460.115005 | -460.106046 | -460.105102 | -460.148771 | 34.25 | OCC1(CO1)C1CC1O | OCC1(C2CC2O)CO1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CO1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
95,506 | 2.06179 | 1.46661 | 0.91508 | 2.7796 | 79.92 | -0.2421 | 0.0137 | 0.2558 | 1,287.4873 | 0.183053 | -424.230207 | -424.221174 | -424.22023 | -424.263652 | 35.275 | OC1CCC=CC(O)C1 | OC1C=CCCC(O)C1 | false | CC1CCCCC(C)C1 | C1=CCCCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
82,683 | 2.81653 | 1.60611 | 1.22797 | 4.1619 | 73.76 | -0.2596 | -0.0014 | 0.2582 | 1,012.5428 | 0.126502 | -396.877171 | -396.869744 | -396.8688 | -396.908943 | 28.828 | NC1C2CC3N2C13C#N | N#CC12C(N)C3CC1N32 | false | CCC12C(C)C3CC1C32 | C1C2CC3C1N23 | 121.143 | 30.3514 | -0.95382 | 3 | 1 |
58,436 | 2.94057 | 1.30458 | 1.24534 | 1.4014 | 70.71 | -0.2525 | 0.0685 | 0.321 | 1,102.7979 | 0.157872 | -460.088662 | -460.080181 | -460.079237 | -460.121474 | 33.591 | CC(O)C1(O)C2CC1O2 | CC(O)C1(O)C2CC1O2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1O2 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
3,199 | 3.92969 | 3.29082 | 2.83611 | 1.4252 | 61.78 | -0.2501 | 0.0772 | 0.3273 | 603.2163 | 0.15266 | -309.738888 | -309.73343 | -309.732485 | -309.767907 | 22.298 | C1CC2CCC1O2 | C1CC2CCC1O2 | true | C1CC2CCC1C2 | C1CC2CCC1O2 | 98.145 | 27.129 | 1.3278 | 1 | 0 |
110,092 | 1.79795 | 1.34907 | 0.90891 | 4.0358 | 72.61 | -0.2515 | -0.0422 | 0.2093 | 1,302.3254 | 0.132479 | -458.947744 | -458.938195 | -458.937251 | -458.983016 | 32.885 | COC1C(C=O)C1C=O | COC1C(C=O)C1C=O | true | CCC1C(CC)C1CC | C1CC1 | 128.127 | 29.905 | -0.3548 | 3 | 0 |
36,075 | 3.68344 | 1.20377 | 1.10697 | 1.9264 | 76.86 | -0.2304 | 0.0506 | 0.281 | 1,134.2555 | 0.135116 | -384.582195 | -384.574464 | -384.573519 | -384.614891 | 29.983 | C#CCC12C3CC1OC23 | C#CCC12C3CC1C2O3 | false | CCCC12C3CC1C2C3 | C1C2OC3C1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
43,075 | 2.98066 | 2.13169 | 1.63287 | 3.4673 | 64.82 | -0.2291 | -0.0291 | 0.2 | 812.1017 | 0.102929 | -436.655625 | -436.649613 | -436.648669 | -436.685942 | 24.144 | O=C1C2OC3C=CN1C23 | O=C1C2OC3C=CN1C32 | false | CC1C2CCC3CC1C32 | O=C1C2OC3C=CN1C32 | 123.111 | 28.435 | -0.5081 | 2 | 0 |
69,564 | 2.8372 | 1.47384 | 1.17433 | 3.0779 | 81.84 | -0.2339 | -0.0055 | 0.2284 | 1,118.4688 | 0.158382 | -385.875761 | -385.867204 | -385.86626 | -385.908758 | 32.678 | CC12CC1C1(CC1)C2=O | CC12CC1C1(CC1)C2=O | true | CC1C2(C)CC2C12CC2 | O=C1C2CC2C12CC2 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
20,364 | 6.15801 | 1.45961 | 1.30086 | 2.251 | 66.77 | -0.2395 | 0.0098 | 0.2492 | 932.5742 | 0.122061 | -358.858735 | -358.852111 | -358.851167 | -358.890354 | 24.595 | C1CC1C1=NNC=N1 | c1nc(C2CC2)n[nH]1 | false | C1CCC(C2CC2)C1 | c1nc(C2CC2)n[nH]1 | 109.132 | 28.3577 | 0.6821 | 2 | 1 |
98,017 | 4.08971 | 0.6121 | 0.54642 | 4.5137 | 85.28 | -0.2666 | -0.0591 | 0.2074 | 2,020.1476 | 0.155747 | -423.020816 | -423.010069 | -423.009124 | -423.059235 | 37.065 | CC(C)C#CC(=O)CO | CC(C)C#CC(=O)CO | true | CCC(C)CCC(C)C | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
52,278 | 4.26951 | 0.86724 | 0.75157 | 3.2005 | 68.62 | -0.2604 | -0.0494 | 0.211 | 1,438.8579 | 0.122183 | -475.002127 | -474.99321 | -474.992266 | -475.037403 | 30.567 | N=COCC1OCC1=O | N=COCC1OCC1=O | true | CCCCC1CCC1C | O=C1COC1 | 129.115 | 29.4827 | -0.42203 | 4 | 1 |
19,424 | 4.32658 | 2.04669 | 1.65463 | 0.818 | 62.41 | -0.2521 | -0.0188 | 0.2332 | 769.6951 | 0.107514 | -382.496151 | -382.490079 | -382.489135 | -382.526188 | 23.957 | C1OC11C=CC2OC12 | C1=CC2(CO2)C2OC12 | false | C1CC2(CC2)C2CC12 | C1=CC2(CO2)C2OC12 | 110.112 | 26.484 | 0.0926 | 2 | 0 |
107,914 | 3.80391 | 1.11676 | 1.09781 | 1.6512 | 85.47 | -0.2354 | 0.0848 | 0.3201 | 1,261.0417 | 0.194753 | -367.169332 | -367.16059 | -367.159646 | -367.20264 | 33.953 | CCC12CC3C(C)C1N23 | CCC12CC3C(C)C1N32 | false | CCC12CC3C(C)C1C32 | C1C2CC3C1N23 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
101,946 | 2.27121 | 1.25563 | 0.90375 | 1.1898 | 86.39 | -0.2463 | 0.0901 | 0.3364 | 1,386.7051 | 0.204894 | -388.251601 | -388.241776 | -388.240832 | -388.286651 | 36.622 | COC(C1CC1)C1CC1 | COC(C1CC1)C1CC1 | true | CCC(C1CC1)C1CC1 | C1CC1CC1CC1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
69,922 | 3.02992 | 1.75453 | 1.65082 | 1.6693 | 77.61 | -0.2338 | 0.019 | 0.2528 | 925.7611 | 0.160986 | -385.870162 | -385.863182 | -385.862237 | -385.900974 | 29.445 | CC12OC1C1CC2C=C1 | CC12OC1C1C=CC2C1 | false | CC12CC1C1CCC2C1 | C1=CC2CC1C1OC21 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
89,206 | 2.49072 | 1.64584 | 1.27037 | 2.9053 | 73.5 | -0.2556 | 0.0115 | 0.2671 | 1,061.044 | 0.146352 | -439.070096 | -439.061578 | -439.060634 | -439.102998 | 32.127 | CC1OC2(C)C1OC2=N | CC1OC2(C)C(=N)OC12 | false | CC1CC2(C)C(C)CC12 | N=C1OC2COC12 | 127.143 | 31.5517 | 0.53987 | 3 | 1 |
103,152 | 1.90626 | 1.54403 | 1.15828 | 2.1646 | 78.82 | -0.2437 | -0.0262 | 0.2175 | 1,205.091 | 0.179589 | -424.2421 | -424.231865 | -424.230921 | -424.276872 | 37.76 | CCC1(O)C(C)CC1=O | CCC1(O)C(=O)CC1C | false | CCC1(C)C(C)CC1C | O=C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
73,948 | 3.08513 | 1.2496 | 0.89932 | 2.1105 | 79.35 | -0.2316 | -0.0799 | 0.1516 | 1,216.4936 | 0.123973 | -437.948102 | -437.939393 | -437.938449 | -437.981827 | 31.416 | NC1=C(CCC1=O)C=O | NC1=C(C=O)CCC1=O | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 125.127 | 31.5184 | -0.239 | 3 | 1 |
23,809 | 3.3702 | 2.27825 | 1.35934 | 2.0794 | 51.3 | -0.2523 | -0.0547 | 0.1976 | 769.4189 | 0.060188 | -462.710604 | -462.704867 | -462.703923 | -462.740681 | 21.093 | FC1=CN=NC=C1F | Fc1cnncc1F | false | CC1CCCCC1C | c1ccnnc1 | 116.07 | 21.948 | 0.7548 | 2 | 0 |
82,411 | 2.57571 | 1.69069 | 1.23836 | 2.1037 | 72.02 | -0.2576 | 0.0203 | 0.2778 | 1,033.955 | 0.14874 | -439.078206 | -439.070178 | -439.069234 | -439.111077 | 30.465 | CC1C2OC2COC1=N | CC1C(=N)OCC2OC21 | false | CC1CCC2CC2C1C | N=C1CC2OC2CO1 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
83,640 | 2.16331 | 1.63261 | 1.33812 | 1.6719 | 84.63 | -0.2381 | 0.0761 | 0.3142 | 1,126.3912 | 0.20507 | -388.265549 | -388.256277 | -388.255333 | -388.299018 | 36.256 | CC1C2OCC2C1(C)C | CC1C2OCC2C1(C)C | true | CC1C2CCC2C1(C)C | C1CC2OCC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
49,023 | 2.80629 | 1.69569 | 1.31812 | 0.7024 | 64.85 | -0.2615 | -0.0443 | 0.2172 | 949.4477 | 0.111434 | -457.686878 | -457.679734 | -457.67879 | -457.718685 | 27.041 | O=CC12COC1C1OC21 | O=CC12COC1C1OC12 | false | CCC12CCC1C1CC12 | C1OC2C1C1OC21 | 126.111 | 26.898 | -0.6485 | 3 | 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 |
27,841 | 2.13088 | 1.84017 | 0.98834 | 6.6711 | 76.58 | -0.2005 | -0.0108 | 0.1897 | 1,124.1711 | 0.114064 | -450.179811 | -450.171647 | -450.170703 | -450.212254 | 31.7 | NC1=CC(N)=NC(=N)O1 | N=c1nc(N)cc(N)o1 | false | CC1CC(C)CC(C)C1 | N=c1nccco1 | 126.119 | 31.1825 | -0.68153 | 5 | 3 |
93,697 | 3.1097 | 1.17321 | 1.08771 | 1.533 | 81.66 | -0.2511 | 0.0796 | 0.3307 | 1,273.2608 | 0.204708 | -425.447933 | -425.438317 | -425.437373 | -425.481514 | 37.493 | CC1COC(C)(C)OC1 | CC1COC(C)(C)OC1 | true | CC1CCC(C)(C)CC1 | C1COCOC1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
93,824 | 2.2987 | 1.32705 | 1.0185 | 1.1823 | 88.89 | -0.2417 | 0.08 | 0.3217 | 1,331.1472 | 0.229465 | -389.518831 | -389.509067 | -389.508122 | -389.552639 | 38.247 | CC1CC(C)C(C)CO1 | CC1CC(C)C(C)CO1 | true | CC1CCC(C)C(C)C1 | C1CCOCC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
56,159 | 3.53862 | 0.74858 | 0.7204 | 1.9436 | 79.4 | -0.2446 | -0.0097 | 0.235 | 1,674.8926 | 0.178546 | -424.237066 | -424.226455 | -424.225511 | -424.274541 | 37.289 | CC(=O)CCC1(C)CO1 | CC(=O)CCC1(C)CO1 | true | CC(C)CCC1(C)CC1 | C1CO1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
1,718 | 4.00358 | 2.25417 | 1.96529 | 2.4479 | 59.71 | -0.2465 | 0.0719 | 0.3184 | 740.6517 | 0.147768 | -346.838702 | -346.831177 | -346.830233 | -346.870205 | 27.71 | CC1(CO)CCO1 | CC1(CO)CCO1 | true | CCC1(C)CCC1 | C1COC1 | 102.133 | 26.0598 | 0.1577 | 2 | 1 |
16,767 | 3.83226 | 1.58181 | 1.50934 | 1.1516 | 74.47 | -0.2457 | 0.0818 | 0.3275 | 959.2874 | 0.178641 | -348.997222 | -348.989622 | -348.988677 | -349.028947 | 29.59 | COC1CC2CC2C1 | COC1CC2CC2C1 | true | CCC1CC2CC2C1 | C1CC2CC2C1 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
73,699 | 2.63639 | 1.92511 | 1.32704 | 1.2961 | 82.07 | -0.2405 | 0.096 | 0.3365 | 1,018.0051 | 0.184991 | -387.046304 | -387.038897 | -387.037953 | -387.077654 | 30.688 | CC12COCC3C1CC23 | CC12COCC3C1CC32 | false | CC12CCCC3C1CC32 | C1OCC2C3CC2C13 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
91,312 | 2.2784 | 1.87737 | 1.26758 | 3.9066 | 67.65 | -0.2747 | -0.0115 | 0.2633 | 987.8344 | 0.124711 | -437.851268 | -437.843581 | -437.842637 | -437.883713 | 29.208 | OC1CC2OC(C#N)C12 | N#CC1OC2CC(O)C12 | false | CCC1CC2CC(C)C12 | C1CC2OCC12 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
21,381 | 5.69018 | 2.39912 | 1.68759 | 1.0849 | 52.81 | -0.2655 | -0.0463 | 0.2193 | 660.826 | 0.064901 | -409.628674 | -409.623779 | -409.622835 | -409.657618 | 18.611 | N1N=C2OC=NC2=N1 | c1nc2n[nH]nc2o1 | false | C1CC2CCCC2C1 | c1nc2n[nH]nc2o1 | 110.076 | 23.9497 | -0.0541 | 4 | 1 |
65,305 | 2.95948 | 1.15385 | 1.01955 | 3.2566 | 84.7 | -0.2423 | -0.0139 | 0.2284 | 1,269.0516 | 0.181049 | -387.086052 | -387.076724 | -387.07578 | -387.120186 | 34.936 | CC1(CC11CCC1)C=O | CC1(C=O)CC12CCC2 | false | CCC1(C)CC12CCC2 | C1CC2(C1)CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
87,987 | 2.47811 | 1.26435 | 1.19676 | 1.3396 | 86.16 | -0.243 | 0.0742 | 0.3171 | 1,232.2111 | 0.203798 | -388.276508 | -388.266579 | -388.265635 | -388.310583 | 38.461 | CC1CC11CCC1(C)O | CC1CC12CCC2(C)O | false | CC1CC12CCC2(C)C | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
49,829 | 2.54262 | 1.46233 | 1.0554 | 2.3474 | 66.59 | -0.2723 | -0.0519 | 0.2204 | 1,101.6398 | 0.110903 | -457.777947 | -457.769777 | -457.768833 | -457.811547 | 29.084 | O=CC1OC(=O)C11CC1 | O=CC1OC(=O)C12CC2 | false | CCC1CC(C)C12CC2 | O=C1OCC12CC2 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
69,423 | 4.47159 | 0.89373 | 0.81544 | 1.2178 | 81.25 | -0.2468 | 0.0578 | 0.3046 | 1,411.3756 | 0.157458 | -385.821906 | -385.812915 | -385.811971 | -385.855637 | 34.598 | OC12CC1C(CC#C)C2 | C#CCC1CC2(O)CC12 | false | CCCC1CC2(C)CC12 | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
102,837 | 1.93572 | 1.23902 | 0.82987 | 2.3357 | 69.43 | -0.2575 | -0.0054 | 0.252 | 1,367.6453 | 0.146202 | -476.20215 | -476.192478 | -476.191533 | -476.238162 | 33.453 | OCC(OC=O)C1CN1 | O=COC(CO)C1CN1 | false | CCCC(CC)C1CC1 | C1CN1 | 131.131 | 29.8135 | -1.5079 | 4 | 2 |
112,786 | 2.43947 | 1.21759 | 0.92468 | 2.8675 | 72.03 | -0.2773 | 0.0208 | 0.2981 | 1,266.5749 | 0.146986 | -439.07988 | -439.070555 | -439.06961 | -439.114347 | 33.828 | OCC1CC(O)C1C#N | N#CC1C(O)CC1CO | false | CCC1CC(C)C1CC | C1CCC1 | 127.143 | 30.3026 | -0.50072 | 3 | 2 |
43,078 | 2.55282 | 2.00166 | 1.69066 | 3.1093 | 77.44 | -0.2296 | -0.0087 | 0.2209 | 901.3202 | 0.163442 | -385.922184 | -385.915805 | -385.914861 | -385.952668 | 27.258 | O=C1C2CC3CC1CC23 | O=C1C2CC3CC1C3C2 | false | CC1C2CC3CC1C3C2 | O=C1C2CC3CC1C3C2 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
38,826 | 2.9582 | 1.74625 | 1.23316 | 1.6708 | 79.83 | -0.2288 | 0.028 | 0.2568 | 1,025.699 | 0.161147 | -385.86146 | -385.85419 | -385.853246 | -385.893747 | 29.199 | C1C2OC3CC=CCC123 | C1=CCC23CC2OC3C1 | false | C1CCC23CC2CC3C1 | C1=CCC23CC2OC3C1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
6,541 | 2.63194 | 1.8273 | 1.57854 | 1.6738 | 77.01 | -0.258 | 0.0784 | 0.3364 | 983.8126 | 0.197458 | -350.198055 | -350.188484 | -350.18754 | -350.231446 | 36.796 | CC(C)(C)C1(C)CO1 | CC(C)(C)C1(C)CO1 | true | CC(C)(C)C1(C)CC1 | C1CO1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
36,247 | 4.53514 | 1.09686 | 1.04999 | 4.9363 | 71.32 | -0.2508 | 0.0343 | 0.285 | 1,138.5409 | 0.12504 | -400.691636 | -400.684466 | -400.683522 | -400.723915 | 27.534 | N#CCC1C2C3OC1C23 | N#CCC1C2OC3C1C23 | false | CCCC1C2CC3C1C23 | C1C2OC3C1C23 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
114,723 | 2.4367 | 1.63235 | 1.20876 | 2.7146 | 68.87 | -0.2425 | -0.029 | 0.2135 | 1,064.1701 | 0.135327 | -458.955218 | -458.947085 | -458.946141 | -458.988207 | 30.181 | COC1OC2CC2C1=O | COC1OC2CC2C1=O | true | CCC1CC2CC2C1C | O=C1COC2CC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
5,902 | 3.06315 | 1.21486 | 1.07892 | 3.6651 | 70.98 | -0.2456 | -0.0326 | 0.213 | 1,175.3223 | 0.125354 | -383.722847 | -383.712711 | -383.711767 | -383.759113 | 33.845 | CC#CC(C)(O)C=O | CC#CC(C)(O)C=O | true | CCCC(C)(C)CC | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
1,166 | 3.73099 | 2.16435 | 1.92815 | 0.8963 | 51.49 | -0.2616 | -0.0689 | 0.1927 | 709.9145 | 0.097882 | -381.60777 | -381.600052 | -381.599107 | -381.639582 | 26.757 | CC(O)(C=O)C=O | CC(O)(C=O)C=O | true | CCC(C)(C)CC | 102.089 | 22.7518 | -0.8648 | 3 | 1 | |
117,544 | 2.03088 | 1.12872 | 0.76577 | 0.72 | 89.1 | -0.2601 | 0.0398 | 0.2999 | 1,577.4721 | 0.201522 | -388.260058 | -388.248618 | -388.247673 | -388.296942 | 41.184 | CCOC(C#C)C(C)C | C#CC(OCC)C(C)C | false | CCCC(CC)C(C)C | 126.199 | 39.085 | 1.6807 | 1 | 0 | |
55,084 | 3.84016 | 1.03858 | 1.01254 | 1.4089 | 75.67 | -0.2318 | -0.0102 | 0.2216 | 1,252.5295 | 0.157111 | -423.013651 | -423.004473 | -423.003529 | -423.047936 | 34.152 | CC(=O)C1CC2(O)CC12 | CC(=O)C1CC2(O)CC12 | true | CC(C)C1CC2(C)CC12 | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
14,102 | 3.41209 | 1.58695 | 1.38156 | 1.9261 | 68.04 | -0.2499 | 0.078 | 0.3279 | 984.0224 | 0.151711 | -384.908305 | -384.89996 | -384.899016 | -384.94103 | 30.522 | CC1OC11COC1C | CC1OCC12OC2C | false | CC1CCC12CC2C | C1OCC12CO2 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
55,805 | 4.11601 | 0.9963 | 0.90371 | 3.9727 | 77.26 | -0.2279 | 0.042 | 0.2699 | 1,313.7097 | 0.159992 | -419.161914 | -419.153585 | -419.152641 | -419.195745 | 31.916 | NC(=O)CN1C2CC1C2 | NC(=O)CN1C2CC1C2 | true | CC(C)CC1C2CC1C2 | C1C2CC1N2 | 126.159 | 32.7104 | -0.6817 | 2 | 1 |
55,606 | 4.00038 | 0.76959 | 0.68058 | 4.7559 | 65.58 | -0.2543 | -0.0381 | 0.2162 | 1,567.748 | 0.110528 | -491.151741 | -491.142179 | -491.141235 | -491.188374 | 32.625 | NC(=O)NC(=O)CC=O | NC(=O)NC(=O)CC=O | true | CCCC(C)CC(C)C | 130.103 | 28.4071 | -1.2297 | 3 | 2 | |
44,869 | 3.59878 | 1.68168 | 1.53788 | 3.7609 | 62.75 | -0.263 | 0.003 | 0.266 | 871.4211 | 0.115498 | -457.784588 | -457.778625 | -457.777681 | -457.81484 | 24.637 | O=C1OC2OC1C1CC21 | O=C1OC2OC1C1CC21 | true | CC1CC2CC1C1CC21 | O=C1OC2OC1C1CC21 | 126.111 | 26.35 | -0.0958 | 3 | 0 |
129,585 | 3.74382 | 1.30659 | 1.05442 | 6.6868 | 70.03 | -0.2655 | 0.0006 | 0.2661 | 1,106.9668 | 0.126314 | -430.214562 | -430.206719 | -430.205775 | -430.247657 | 29.257 | [NH3+]C1(CC1)C1=N[N-]N=N1 | [NH3+]C1(c2nn[n-]n2)CC1 | false | CC1(C2CCCC2)CC1 | C1CC1c1nn[n-]n1 | 125.135 | 26.9471 | -1.9402 | 3 | 1 |
105,532 | 2.36187 | 1.39082 | 1.06444 | 1.7483 | 77.49 | -0.249 | 0.0747 | 0.3237 | 1,219.4411 | 0.181777 | -424.177607 | -424.168402 | -424.167458 | -424.212056 | 34.005 | CCC1(COC1)C1CO1 | CCC1(C2CO2)COC1 | false | CCC1(C2CC2)CCC1 | C1OCC1C1CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
10,742 | 2.52794 | 1.93006 | 1.5756 | 2.4886 | 68.01 | -0.2579 | 0.0202 | 0.2781 | 907.9181 | 0.142315 | -360.022822 | -360.014268 | -360.013324 | -360.055466 | 31.573 | CC(N)(C#N)C1CN1 | CC(N)(C#N)C1CN1 | true | CCC(C)(C)C1CC1 | C1CN1 | 111.148 | 29.9961 | -0.80082 | 3 | 2 |
41,529 | 2.82385 | 1.50829 | 1.07514 | 1.3193 | 85.26 | -0.2336 | 0.0211 | 0.2548 | 1,160.4633 | 0.184986 | -387.079495 | -387.071613 | -387.070668 | -387.111706 | 31.454 | C1CC2=CCCOCC12 | C1=C2CCC2COCC1 | false | C1CCC2CCC2CC1 | C1=C2CCC2COCC1 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
107,315 | 2.7203 | 1.60946 | 1.15481 | 3.5808 | 77.34 | -0.2322 | -0.058 | 0.1741 | 1,085.5469 | 0.148099 | -401.953211 | -401.945027 | -401.944083 | -401.985887 | 31.265 | CCC12NC1C=CC2=O | CCC12NC1C=CC2=O | true | CCC12CC1CCC2C | O=C1C=CC2NC12 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
26,729 | 3.24783 | 1.27549 | 0.92213 | 3.7846 | 81.23 | -0.1922 | -0.0273 | 0.1649 | 1,217.9586 | 0.136478 | -418.065039 | -418.056199 | -418.055255 | -418.098493 | 32.486 | CC1=C(N)C=CN1C=O | Cc1c(N)ccn1C=O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 124.143 | 35.7299 | 0.41702 | 3 | 1 |
73,034 | 2.88883 | 1.19423 | 1.02922 | 2.1637 | 75.79 | -0.2272 | 0.0715 | 0.2986 | 1,228.8477 | 0.158507 | -422.953635 | -422.945206 | -422.944262 | -422.987025 | 32.366 | OC12COC1C2C1CC1 | OC12COC1C2C1CC1 | true | CC12CCC1C2C1CC1 | C1CC1C1C2COC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
39,956 | 4.31943 | 1.1346 | 1.0275 | 0.3892 | 76.15 | -0.245 | -0.0084 | 0.2366 | 1,168.1448 | 0.135463 | -421.793676 | -421.786105 | -421.78516 | -421.826422 | 29.438 | C1OC11CC2(CO2)C=C1 | C1=CC2(CO2)CC12CO2 | false | C1CC12CCC1(CC1)C2 | C1=CC2(CO2)CC12CO2 | 124.139 | 31.123 | 0.4843 | 2 | 0 |
71,209 | 2.39906 | 2.06714 | 1.6269 | 1.1814 | 71.62 | -0.2176 | -0.0222 | 0.1954 | 897.9321 | 0.137949 | -417.961701 | -417.954589 | -417.953645 | -417.993022 | 28.308 | CC12NC3C(NC13)C2=O | CC12NC3C(NC31)C2=O | false | CC1C2CC3C2CC13C | O=C1C2NC3C1NC23 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
115,312 | 2.79251 | 1.1811 | 0.94651 | 1.6442 | 78.79 | -0.2402 | -0.024 | 0.2162 | 1,332.4909 | 0.181451 | -424.261606 | -424.251981 | -424.251037 | -424.296433 | 35.146 | CCC1OCC(C)C1=O | CCC1OCC(C)C1=O | true | CCC1CCC(C)C1C | O=C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
19,818 | 4.48763 | 2.15115 | 1.93495 | 5.1366 | 52.69 | -0.2713 | -0.001 | 0.2703 | 685.7719 | 0.084139 | -418.435579 | -418.430014 | -418.42907 | -418.465277 | 21.517 | O=C1OC2C3OC3C12 | O=C1OC2C3OC3C12 | true | CC1CC2C3CC3C12 | O=C1OC2C3OC3C12 | 112.084 | 22.031 | -0.691 | 3 | 0 |
52,983 | 4.35586 | 0.92145 | 0.84819 | 1.5726 | 87.5 | -0.223 | 0.0032 | 0.2263 | 1,419.5965 | 0.147875 | -364.773503 | -364.764899 | -364.763955 | -364.808015 | 31.809 | CC#CC12CC=CC1N2 | CC#CC12CC=CC1N2 | true | CCCC12CCCC1C2 | C1=CC2NC2C1 | 119.167 | 36.8617 | 0.6802 | 1 | 1 |
87,713 | 2.98242 | 1.13574 | 1.05829 | 1.9357 | 83.68 | -0.222 | 0.0641 | 0.286 | 1,289.6773 | 0.192529 | -404.303534 | -404.29378 | -404.292836 | -404.33781 | 36.964 | CC1CC2(CN2C)C1O | CC1CC2(CN2C)C1O | true | CC1CC2(CC2C)C1C | C1CC2(C1)CN2 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
31,319 | 2.23568 | 1.77286 | 0.99753 | 3.5381 | 67.54 | -0.2677 | -0.0559 | 0.2118 | 1,081.1184 | 0.09007 | -452.778611 | -452.770789 | -452.769845 | -452.811793 | 27.45 | OCC1=C(OC=N1)C#N | N#Cc1ocnc1CO | false | CCC1CCCC1CC | c1cocn1 | 124.099 | 27.1408 | 0.03858 | 4 | 1 |
44,105 | 3.00581 | 1.83844 | 1.65025 | 3.4428 | 74.46 | -0.2394 | -0.0345 | 0.2049 | 869.235 | 0.126319 | -400.715092 | -400.708707 | -400.707763 | -400.745713 | 26.194 | O=C1CC2=CCC3C2N13 | O=C1CC2=CCC3C2N13 | true | CC1CC2CCC3C1C23 | O=C1CC2=CCC3C2N13 | 121.139 | 31.739 | 0.2996 | 1 | 0 |
75,825 | 2.50969 | 1.68071 | 1.20188 | 4.3962 | 71.43 | -0.2351 | -0.0204 | 0.2146 | 1,055.5127 | 0.147028 | -439.090985 | -439.082331 | -439.081387 | -439.124622 | 32.613 | CC12NC1CC(=O)C2O | CC12NC1CC(=O)C2O | true | CC1CC2CC2(C)C1C | O=C1CC2NC2C1 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
10,876 | 2.71157 | 1.99524 | 1.71436 | 1.9379 | 68.23 | -0.2485 | 0.0777 | 0.3262 | 872.6908 | 0.153015 | -384.889004 | -384.880941 | -384.879997 | -384.920715 | 31.185 | CC12CC(C1O)C2O | CC12CC(C1O)C2O | true | CC1C2CC1(C)C2C | C1C2CC1C2 | 114.144 | 28.2276 | -0.252 | 2 | 2 |
57,019 | 2.42609 | 1.34982 | 0.91058 | 2.7852 | 78.77 | -0.2439 | -0.0278 | 0.2161 | 1,267.0125 | 0.145302 | -401.906389 | -401.89702 | -401.896076 | -401.940955 | 34.324 | CC(C#C)C1NCC1=O | C#CC(C)C1NCC1=O | false | CCC(C)C1CCC1C | O=C1CNC1 | 123.155 | 34.7947 | -0.2034 | 2 | 1 |
68,955 | 2.5207 | 1.69994 | 1.34585 | 2.4403 | 71.14 | -0.2334 | -0.0307 | 0.2026 | 977.4868 | 0.122883 | -437.822488 | -437.814543 | -437.813598 | -437.854863 | 30.153 | OC12CC1(C=O)N1CC21 | O=CC12CC1(O)C1CN12 | false | CCC12CC1(C)C1CC12 | C1C2C1N1CC21 | 125.127 | 28.8558 | -1.2433 | 3 | 1 |
26,134 | 2.671 | 1.29489 | 1.0543 | 1.7379 | 67.5 | -0.2202 | -0.0037 | 0.2165 | 1,162.7495 | 0.12378 | -475.0518 | -475.043074 | -475.04213 | -475.085677 | 31.733 | CC(O)C1=C(O)N=CO1 | CC(O)c1ocnc1O | false | CC(C)C1CCCC1C | c1cocn1 | 129.115 | 28.8016 | 0.4335 | 4 | 2 |
73,857 | 2.76338 | 1.39674 | 0.95868 | 4.9 | 76.64 | -0.2157 | 0.0087 | 0.2245 | 1,215.9285 | 0.14761 | -439.150928 | -439.141882 | -439.140938 | -439.184834 | 32.884 | CC1=C(C)NC(=O)OC1 | CC1=C(C)NC(=O)OC1 | true | CC1CCC(C)C(C)C1 | O=C1NC=CCO1 | 127.143 | 32.8577 | 1.0201 | 2 | 1 |
76,598 | 2.45105 | 1.40038 | 1.04291 | 3.7102 | 80.85 | -0.25 | -0.0343 | 0.2157 | 1,189.9627 | 0.144646 | -401.916315 | -401.906521 | -401.905577 | -401.950995 | 35.222 | CC1C(C)N1C(=O)C#C | C#CC(=O)N1C(C)C1C | false | CCC(C)C1C(C)C1C | C1CN1 | 123.155 | 34.603 | 0.2388 | 1 | 0 |
99,880 | 1.94355 | 1.51336 | 1.19527 | 2.9896 | 79.73 | -0.2464 | 0.0252 | 0.2716 | 1,167.9389 | 0.170331 | -399.304899 | -399.295046 | -399.294101 | -399.339248 | 36.528 | CC(CN)(C#N)N1CC1 | CC(C#N)(CN)N1CC1 | false | CCC(C)(CC)C1CC1 | C1CN1 | 125.175 | 34.6454 | -0.45702 | 3 | 1 |
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