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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
107,750 | 2.8838 | 1.38886 | 1.24556 | 2.4361 | 74.8 | -0.2297 | 0.0648 | 0.2945 | 1,103.0555 | 0.158039 | -422.958797 | -422.950363 | -422.949419 | -422.991762 | 32.738 | CCC12CC3C(O1)C23O | CCC12CC3C(O1)C32O | false | CCC12CC3C(C1)C32C | C1C2OC3C1C23 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
88,059 | 2.20838 | 1.41722 | 1.06 | 1.8168 | 77.03 | -0.2358 | -0.0299 | 0.2059 | 1,201.1395 | 0.1583 | -419.16412 | -419.154992 | -419.154048 | -419.198522 | 33.222 | CC1NC11CNC1C=O | CC1NC12CNC2C=O | false | CCC1CCC12CC2C | C1NCC12CN2 | 126.159 | 33.1834 | -1.1124 | 3 | 2 |
57,071 | 2.93545 | 1.18522 | 1.0156 | 2.5683 | 76.78 | -0.2497 | 0.021 | 0.2707 | 1,220.4009 | 0.157852 | -422.972664 | -422.963401 | -422.962457 | -423.006552 | 35.267 | OC(C#C)C1CCC1O | C#CC(O)C1CCC1O | false | CCC(C)C1CCC1C | C1CCC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
45,052 | 2.55181 | 1.82801 | 1.26675 | 2.7218 | 72.43 | -0.2479 | -0.0206 | 0.2273 | 998.5763 | 0.13615 | -421.82902 | -421.821588 | -421.820644 | -421.861034 | 29.038 | O=C1CC2OC2C11CC1 | O=C1CC2OC2C12CC2 | false | CC1CC2CC2C12CC2 | O=C1CC2OC2C12CC2 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
95,963 | 2.45095 | 1.47082 | 1.2138 | 1.4992 | 84.14 | -0.2544 | 0.0638 | 0.3182 | 1,161.8237 | 0.207365 | -388.295046 | -388.286164 | -388.28522 | -388.328814 | 34.743 | OC1CCCC11CCC1 | OC1CCCC12CCC2 | false | CC1CCCC12CCC2 | C1CCC2(C1)CCC2 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
80,964 | 2.67523 | 1.19367 | 1.10925 | 2.9661 | 77.67 | -0.2409 | -0.0245 | 0.2163 | 1,201.9997 | 0.15782 | -422.983116 | -422.974238 | -422.973294 | -423.016727 | 33.524 | CC1C2CC1(O)C2C=O | CC1C2CC1(O)C2C=O | true | CCC1C2CC1(C)C2C | C1C2CC1C2 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
61,352 | 3.20194 | 0.93659 | 0.81004 | 4.2615 | 70.87 | -0.2915 | -0.0728 | 0.2187 | 1,378.2948 | 0.097588 | -436.679707 | -436.670359 | -436.669415 | -436.714862 | 32.287 | CC(OC(=O)C#N)C#C | C#CC(C)OC(=O)C#N | false | CCC(C)CC(C)CC | 123.111 | 30 | 0.07488 | 3 | 0 | |
123,975 | 3.85681 | 1.65604 | 1.16681 | 3.4453 | 65.19 | -0.2437 | -0.0449 | 0.1988 | 943.1136 | 0.092248 | -448.897081 | -448.8906 | -448.889655 | -448.928495 | 24.453 | C1N=CNC2=NON=C12 | C1=NCc2nonc2N1 | false | C1CCC2CCCC2C1 | C1=NCc2nonc2N1 | 124.103 | 30.1167 | 0.0234 | 5 | 1 |
34,132 | 2.83898 | 1.74375 | 1.37673 | 0.4714 | 83.81 | -0.2243 | -0.0056 | 0.2187 | 970.9981 | 0.136663 | -347.465723 | -347.458781 | -347.457837 | -347.496753 | 28.965 | C#CC12CC3C1C=CC23 | C#CC12CC3C1C=CC32 | false | CCC12CC3C1CCC32 | C1=CC2C3CC2C13 | 116.163 | 35.493 | 1.4417 | 0 | 0 |
81,810 | 2.12166 | 1.8029 | 1.29136 | 2.0871 | 68.37 | -0.2465 | 0.0656 | 0.312 | 1,022.7622 | 0.134204 | -458.89604 | -458.887704 | -458.88676 | -458.928569 | 32.243 | OC1C2CC2(O)C11CO1 | OC1C2CC2(O)C12CO2 | false | CC1C2CC2(C)C12CC2 | C1C2CC3(CO3)C12 | 128.127 | 27.7466 | -1.1191 | 3 | 2 |
81,634 | 4.67167 | 0.92098 | 0.84332 | 1.4258 | 71.14 | -0.2573 | 0.0184 | 0.2757 | 1,334.4711 | 0.137172 | -455.089267 | -455.081304 | -455.08036 | -455.12287 | 30.059 | OC1C2NC1C2NC=O | O=CNC1C2NC1C2O | false | CCCC1C2CC1C2C | C1C2CC1N2 | 128.131 | 29.7062 | -2.1841 | 3 | 3 |
61,209 | 4.20937 | 0.79555 | 0.7487 | 3.0542 | 73.2 | -0.2888 | -0.0541 | 0.2347 | 1,489.8217 | 0.144997 | -439.11323 | -439.103329 | -439.102385 | -439.148586 | 34.928 | CC(CC#N)C(O)C=O | CC(CC#N)C(O)C=O | true | CCCC(C)C(C)CC | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
16,385 | 2.97386 | 2.44799 | 1.73671 | 1.8568 | 67.48 | -0.217 | -0.012 | 0.2049 | 804.2642 | 0.143913 | -363.844112 | -363.837337 | -363.836393 | -363.874851 | 26.573 | CC1N2CC(C2)C1=O | CC1C(=O)C2CN1C2 | false | CC1C2CC(C2)C1C | O=C1CN2CC1C2 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
25,230 | 3.13304 | 1.67601 | 1.10679 | 7.0735 | 73.6 | -0.2301 | -0.0207 | 0.2094 | 1,021.8086 | 0.116323 | -416.875377 | -416.868597 | -416.867652 | -416.90681 | 26.07 | O=C1CCC2=C1N=CN2 | O=C1CCc2[nH]cnc21 | false | CC1CCC2CCCC12 | O=C1CCc2[nH]cnc21 | 122.127 | 31.2392 | 0.5386 | 2 | 1 |
128,010 | 2.46895 | 1.64217 | 0.99831 | 2.5445 | 79.13 | -0.2472 | -0.0884 | 0.1588 | 1,148.7342 | 0.12194 | -434.029442 | -434.020554 | -434.01961 | -434.063524 | 31.416 | CN=C1ON=NC=C1C | CN=c1onncc1C | false | CCC1CCCCC1C | N=c1ccnno1 | 125.131 | 30.522 | -0.09148 | 4 | 0 |
57,708 | 2.89416 | 0.97245 | 0.91714 | 5.2515 | 76.98 | -0.2688 | 0.0098 | 0.2787 | 1,349.8233 | 0.157718 | -419.255513 | -419.245268 | -419.244324 | -419.29105 | 36.425 | CC(C)(CNC=O)C#N | CC(C)(C#N)CNC=O | false | CCCCC(C)(C)CC | 126.159 | 33.4607 | 0.28218 | 2 | 1 | |
85,023 | 2.35855 | 1.6644 | 1.0575 | 3.1704 | 66.82 | -0.2555 | -0.0458 | 0.2096 | 1,103.5152 | 0.122847 | -475.051586 | -475.042972 | -475.042028 | -475.085112 | 31.532 | CC1OC(=N)C(O)C1=O | CC1OC(=N)C(O)C1=O | true | CC1CC(C)C(C)C1C | N=C1CC(=O)CO1 | 129.115 | 29.2875 | -0.68763 | 4 | 2 |
129,267 | 5.83952 | 1.09286 | 0.92057 | 1.0944 | 76.34 | -0.2591 | -0.104 | 0.1551 | 1,159.9347 | 0.076542 | -431.596494 | -431.589091 | -431.588147 | -431.628784 | 27.288 | N=C1ON=C(N=C1)C#C | C#Cc1ncc(=N)on1 | false | CCC1CCC(C)CC1 | N=c1cncno1 | 121.099 | 28.0877 | -0.46963 | 4 | 1 |
25,977 | 4.52875 | 1.00854 | 0.86461 | 5.0181 | 71.16 | -0.2118 | 0.0123 | 0.2241 | 1,284.4659 | 0.126669 | -434.144977 | -434.136754 | -434.13581 | -434.178701 | 30.025 | NC(=O)CC1=CN=CN1 | NC(=O)Cc1cnc[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 125.131 | 31.4861 | -0.5625 | 2 | 2 |
40,234 | 2.68734 | 1.57998 | 1.20673 | 1.4024 | 85.68 | -0.2116 | 0.0841 | 0.2957 | 1,117.3056 | 0.19691 | -367.182883 | -367.175037 | -367.174093 | -367.214939 | 32.297 | C1C2N1CCCC21CC1 | C1CN2CC2C2(C1)CC2 | false | C1CC2CC2C2(C1)CC2 | C1CN2CC2C2(C1)CC2 | 123.199 | 36.262 | 1.2446 | 1 | 0 |
38,588 | 3.45941 | 1.68375 | 1.49328 | 2.3068 | 74.74 | -0.2311 | 0.0558 | 0.2869 | 922.0249 | 0.149851 | -401.820957 | -401.814609 | -401.813664 | -401.85125 | 27.513 | C1C2OC11C3NC3CC21 | C1C2NC2C23CC(O2)C13 | false | C1C2CC3C4CC3(C4)C12 | C1C2NC2C23CC(O2)C13 | 123.155 | 31.0397 | -0.112 | 2 | 1 |
32,954 | 3.72186 | 0.9621 | 0.88193 | 0.9596 | 71.45 | -0.2064 | 0.035 | 0.2414 | 1,339.8241 | 0.136826 | -455.174714 | -455.165969 | -455.165025 | -455.208921 | 31.607 | COCC1=CN=C(O)N1 | COCc1cnc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 128.131 | 30.9655 | 0.2617 | 3 | 2 |
69,084 | 2.56336 | 1.5781 | 1.20528 | 3.6224 | 76.65 | -0.2503 | 0.0287 | 0.279 | 1,068.8388 | 0.148167 | -401.963835 | -401.955591 | -401.954647 | -401.996365 | 31.603 | CC12CC1(CCO2)C#N | CC12CC1(C#N)CCO2 | false | CCC12CCCC1(C)C2 | C1CC2CC2O1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
62,442 | 3.87391 | 1.23166 | 1.21926 | 5.3974 | 75.12 | -0.2503 | -0.0199 | 0.2304 | 1,055.6814 | 0.124689 | -400.751656 | -400.743943 | -400.742999 | -400.7836 | 29.841 | OC1(C#N)C2CC=CC12 | N#CC1(O)C2C=CCC21 | false | CCC1(C)C2CCCC21 | C1=CC2CC2C1 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
60,396 | 3.63698 | 0.71297 | 0.65664 | 0.9878 | 83.66 | -0.2406 | 0.0797 | 0.3202 | 1,809.4658 | 0.202891 | -425.403896 | -425.393057 | -425.392113 | -425.440912 | 39.282 | CC(C)OCC1CC1O | CC(C)OCC1CC1O | true | CC(C)CCC1CC1C | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
29,624 | 2.40959 | 1.97116 | 1.09153 | 1.4413 | 75.85 | -0.2087 | -0.0213 | 0.1874 | 1,046.5954 | 0.127163 | -434.125264 | -434.117494 | -434.11655 | -434.157651 | 29.503 | CN1C(=N)C=CN=C1O | Cn1c(O)nccc1=N | false | CC1CCCC(C)C1C | N=c1ccnc[nH]1 | 125.131 | 30.7275 | -0.39483 | 4 | 2 |
29,437 | 4.75369 | 0.94271 | 0.78908 | 2.5809 | 63.29 | -0.2086 | -0.0185 | 0.1901 | 1,315.8484 | 0.08928 | -489.937542 | -489.929546 | -489.928602 | -489.971029 | 28.447 | OC1=CNC(OC=O)=N1 | O=COc1nc(O)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 128.087 | 26.9445 | -0.3495 | 4 | 2 |
84,111 | 2.57469 | 1.54875 | 1.15906 | 1.8921 | 77.17 | -0.2288 | 0.0169 | 0.2457 | 1,121.97 | 0.159178 | -419.216269 | -419.207484 | -419.20654 | -419.249072 | 34.031 | CC1N=C(N)C2OC12C | CC1N=C(N)C2OC12C | true | CC1CC(C)C2(C)CC12 | C1=NCC2OC12 | 126.159 | 34.3624 | -0.0968 | 3 | 1 |
66,706 | 2.80773 | 1.71887 | 1.29565 | 2.3613 | 80.57 | -0.2193 | 0.013 | 0.2323 | 994.2438 | 0.122379 | -363.460166 | -363.45248 | -363.451536 | -363.492048 | 30.168 | CC12C3C4C1C2(C#C)N34 | C#CC12C3C4C(N41)C32C | false | CCC12C3C4C3C1(C)C42 | C12C3C1N1C2C31 | 117.151 | 32.576 | 0.0745 | 1 | 0 |
14,003 | 4.22158 | 1.47796 | 1.27129 | 3.9167 | 66.13 | -0.2611 | 0.018 | 0.2792 | 948.0265 | 0.119126 | -362.635433 | -362.628157 | -362.627212 | -362.667415 | 26.325 | N#CC1CC11COC1 | N#CC1CC12COC2 | false | CCC1CC12CCC2 | C1CC12COC2 | 109.128 | 26.972 | 0.54648 | 2 | 0 |
29,386 | 4.9561 | 0.91997 | 0.85746 | 3.6514 | 69.02 | -0.2158 | -0.011 | 0.2049 | 1,306.3436 | 0.102132 | -432.909773 | -432.901683 | -432.900739 | -432.943469 | 29.096 | NC1=COC(CC#N)=N1 | N#CCc1nc(N)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 123.115 | 30.2324 | 0.32288 | 4 | 1 |
90,462 | 2.51301 | 1.39127 | 1.18433 | 4.0883 | 82.47 | -0.2815 | 0.0323 | 0.3138 | 1,149.3932 | 0.17292 | -366.040038 | -366.03172 | -366.030776 | -366.072904 | 32.167 | CC1CC2C(C1)C2C#N | CC1CC2C(C#N)C2C1 | false | CCC1C2CC(C)CC12 | C1CC2CC2C1 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
51,249 | 4.56275 | 0.86099 | 0.79003 | 2.4883 | 74.03 | -0.248 | -0.0534 | 0.1946 | 1,396.2065 | 0.123708 | -437.94278 | -437.934073 | -437.933129 | -437.97823 | 30.243 | O=CCC1=CC(=O)NC1 | O=CCC1=CC(=O)NC1 | true | CCCC1CCC(C)C1 | O=C1C=CCN1 | 125.127 | 31.7737 | -0.3684 | 2 | 1 |
58,203 | 2.67232 | 1.04022 | 0.89888 | 4.2814 | 86.63 | -0.2256 | 0.0353 | 0.2608 | 1,423.2968 | 0.203639 | -384.473357 | -384.462368 | -384.461424 | -384.509176 | 40.309 | CC(C)N(C)C(C)C#N | CC(C)N(C)C(C)C#N | true | CCC(C)C(C)C(C)C | 126.203 | 37.974 | 1.23868 | 2 | 0 | |
10,559 | 2.82462 | 1.44776 | 1.08721 | 2.8792 | 72.47 | -0.247 | -0.0236 | 0.2234 | 1,147.8451 | 0.164154 | -365.053996 | -365.045054 | -365.04411 | -365.08784 | 32.133 | CCCC1(CN1)C=O | CCCC1(C=O)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 113.16 | 31.7057 | 0.3274 | 2 | 1 |
16,203 | 3.08755 | 2.28471 | 1.51517 | 2.9915 | 69.45 | -0.25 | 0.0289 | 0.2789 | 856.239 | 0.144272 | -363.876223 | -363.869219 | -363.868275 | -363.907443 | 27.057 | N=C1OCCC11CC1 | N=C1OCCC12CC2 | false | CC1CCCC12CC2 | N=C1OCCC12CC2 | 111.144 | 29.9627 | 1.16417 | 2 | 1 |
24,693 | 3.69315 | 1.5527 | 1.1237 | 2.946 | 79.86 | -0.2441 | -0.0339 | 0.2102 | 1,051.0193 | 0.140751 | -380.947907 | -380.941279 | -380.940335 | -380.978942 | 26.246 | C1CC2=CN=CN=C2C1 | c1ncc2c(n1)CCC2 | false | C1CCC2CCCC2C1 | c1ncc2c(n1)CCC2 | 120.155 | 34.057 | 0.9653 | 2 | 0 |
60,832 | 2.13212 | 1.19834 | 0.8995 | 3.5265 | 74.32 | -0.25 | -0.0522 | 0.1978 | 1,295.9566 | 0.120169 | -437.867229 | -437.857089 | -437.856145 | -437.903923 | 34.1 | CN(C=O)C(C=O)C#C | C#CC(C=O)N(C)C=O | false | CCC(C)C(CC)CC | 125.127 | 32.512 | -0.7247 | 2 | 0 | |
45,196 | 3.26793 | 1.55164 | 1.30323 | 3.0753 | 80.09 | -0.2356 | -0.0152 | 0.2203 | 1,012.6259 | 0.161815 | -385.861886 | -385.855047 | -385.854103 | -385.892886 | 28.704 | O=C1CC2CC3CC12C3 | O=C1CC2CC3CC12C3 | true | CC1CC2CC3CC12C3 | O=C1CC2CC3CC12C3 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
45,352 | 2.41974 | 1.78634 | 1.20651 | 5.5032 | 69.49 | -0.2466 | -0.0312 | 0.2155 | 1,011.7067 | 0.125597 | -437.939567 | -437.932115 | -437.931171 | -437.971902 | 28.363 | O=C1NC2CCC(=O)C12 | O=C1CCC2NC(=O)C12 | false | CC1CCC2CC(C)C12 | O=C1CCC2NC(=O)C12 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
69,789 | 2.59712 | 1.8648 | 1.30646 | 2.2557 | 75.35 | -0.2407 | -0.0297 | 0.2109 | 998.5706 | 0.14807 | -401.927246 | -401.919513 | -401.918569 | -401.959187 | 30.428 | CC12CC1N1CC1C2=O | CC12CC1N1CC1C2=O | true | CC1C2CC2C2CC12C | O=C1C2CC2N2CC12 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
98,632 | 4.58037 | 0.93994 | 0.82614 | 4.349 | 74.83 | -0.2471 | -0.0024 | 0.2447 | 1,383.9481 | 0.146952 | -439.059246 | -439.050663 | -439.049719 | -439.093248 | 31.525 | OCC(=O)N1C2CCC12 | O=C(CO)N1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2NC12 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
89,399 | 3.02176 | 1.41899 | 1.0983 | 4.1875 | 73.09 | -0.2392 | 0.0096 | 0.2488 | 1,134.2592 | 0.147169 | -439.113944 | -439.105289 | -439.104344 | -439.147063 | 31.946 | CN1CC2(C)OC2C1=O | CN1CC2(C)OC2C1=O | true | CC1CC2(C)CC2C1C | O=C1NCC2OC12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
14,528 | 3.81224 | 1.61545 | 1.34759 | 3.0463 | 66.86 | -0.2437 | 0.0713 | 0.315 | 957.1726 | 0.152998 | -384.896584 | -384.888609 | -384.887665 | -384.929185 | 29.213 | CC1(CO1)C1COC1 | CC1(C2COC2)CO1 | false | CC1(C2CCC2)CC1 | C1OCC1C1CO1 | 114.144 | 28.666 | 0.4217 | 2 | 0 |
54,399 | 3.45026 | 1.45626 | 1.25504 | 2.5425 | 68.64 | -0.2423 | -0.0076 | 0.2347 | 1,004.5851 | 0.124754 | -437.86921 | -437.861644 | -437.8607 | -437.901444 | 29.643 | NC(=O)C12CC(O1)C=C2 | NC(=O)C12C=CC(C1)O2 | false | CC(C)C12CCC(C1)C2 | C1=CC2CC1O2 | 125.127 | 30.5554 | -0.4308 | 2 | 1 |
54,937 | 3.95054 | 0.90583 | 0.83137 | 1.577 | 73.41 | -0.2491 | -0.0234 | 0.2257 | 1,382.7943 | 0.146612 | -439.120627 | -439.111195 | -439.110251 | -439.156703 | 33.136 | NC(=O)C1CC(C1)C=O | NC(=O)C1CC(C=O)C1 | false | CCC1CC(C(C)C)C1 | C1CCC1 | 127.143 | 31.4724 | -0.3032 | 2 | 1 |
38,433 | 4.20638 | 1.31878 | 1.21002 | 2.4302 | 72.11 | -0.2372 | 0.0145 | 0.2517 | 1,036.1983 | 0.138071 | -417.967454 | -417.96044 | -417.959496 | -417.999172 | 27.329 | C1C2N1CC21COC=N1 | C1=NC2(CO1)CN1CC12 | false | C1CCC2(C1)CC1CC12 | C1=NC2(CO1)CN1CC12 | 124.143 | 32.536 | -0.5185 | 3 | 0 |
108,430 | 2.26335 | 1.6498 | 1.19184 | 2.5159 | 79.68 | -0.2574 | 0.0297 | 0.2871 | 1,124.7657 | 0.171285 | -403.143608 | -403.134996 | -403.134052 | -403.176884 | 32.78 | CCC12CCC1OC2=N | CCC12CCC1OC2=N | true | CCC12CCC1CC2C | N=C1OC2CCC12 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
13,810 | 3.79584 | 1.12296 | 1.00436 | 2.07 | 71.42 | -0.2614 | 0.075 | 0.3364 | 1,245.3896 | 0.174905 | -386.121737 | -386.11218 | -386.111236 | -386.156661 | 34.184 | CC(C)C1OC1CO | CC(C)C1OC1CO | true | CCC1CC1C(C)C | C1CO1 | 116.16 | 30.5848 | 0.4021 | 2 | 1 |
45,694 | 3.71267 | 1.36519 | 1.04737 | 3.323 | 69.44 | -0.2375 | -0.0281 | 0.2094 | 1,083.8579 | 0.12577 | -437.897889 | -437.890655 | -437.889711 | -437.930022 | 27.562 | O=C1CN=C2OCC2C1 | O=C1CN=C2OCC2C1 | true | CC1CCC2CCC2C1 | O=C1CN=C2OCC2C1 | 125.127 | 31.368 | 0.0041 | 3 | 0 |
73,147 | 2.61755 | 1.58277 | 1.38277 | 2.2932 | 78.21 | -0.2166 | 0.0686 | 0.2852 | 1,044.2361 | 0.17028 | -403.085392 | -403.077039 | -403.076095 | -403.11842 | 32.385 | CC12CCN1CC21CO1 | CC12CCN1CC21CO1 | true | CC12CCC1CC21CC1 | C1CN2CC3(CO3)C12 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
119,217 | 1.97793 | 1.25744 | 0.87742 | 1.4432 | 83.79 | -0.2372 | 0.04 | 0.2772 | 1,407.4552 | 0.167694 | -403.07612 | -403.065651 | -403.064707 | -403.111902 | 37.414 | COCC1(NC1C)C#C | C#CC1(COC)NC1C | false | CCCC1(CC)CC1C | C1CN1 | 125.171 | 36.0377 | -0.0035 | 2 | 1 |
122,479 | 3.59628 | 0.6586 | 0.59086 | 1.4747 | 82.76 | -0.2459 | 0.0367 | 0.2826 | 1,864.1416 | 0.168974 | -403.080043 | -403.069815 | -403.068871 | -403.116368 | 36.652 | OCCCC1NC1C#C | C#CC1NC1CCCO | false | CCCCC1CC1CC | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
79,847 | 2.90098 | 1.73318 | 1.26763 | 1.1127 | 78.71 | -0.23 | 0.0711 | 0.301 | 1,030.6357 | 0.172077 | -403.089062 | -403.08124 | -403.080296 | -403.120721 | 31.82 | CC12CCN3C1C(O)C23 | CC12CCN3C1C(O)C32 | false | CC1C2C3CCC2(C)C13 | C1CN2C3CC2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
36,852 | 4.39851 | 0.93124 | 0.87619 | 2.5054 | 75.29 | -0.2366 | 0.069 | 0.3056 | 1,360.1987 | 0.158681 | -422.955302 | -422.947035 | -422.946091 | -422.989111 | 31.005 | C(C1CO1)C12CC1CO2 | C1OC1CC12CC1CO2 | false | C1CC1CC12CCC1C2 | C1OC1CC12CC1CO2 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
68,791 | 2.72118 | 1.30061 | 1.1182 | 1.5018 | 82.13 | -0.2425 | 0.0467 | 0.2892 | 1,180.8399 | 0.15591 | -385.837625 | -385.828236 | -385.827292 | -385.871314 | 35.597 | CC12CC(C#C)C1(C)O2 | C#CC1CC2(C)OC12C | false | CCC1CC2(C)CC12C | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
111,438 | 2.83675 | 1.58144 | 1.24957 | 1.1708 | 77.58 | -0.2254 | 0.0668 | 0.2922 | 1,069.0104 | 0.172109 | -403.090003 | -403.082108 | -403.081163 | -403.122344 | 31.155 | COC1C2CC2N2CC12 | COC1C2CC2N2CC12 | true | CCC1C2CC2C2CC12 | C1C2CC2N2CC12 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
63,902 | 2.43836 | 1.69747 | 1.37828 | 3.2479 | 71.37 | -0.2406 | -0.0307 | 0.2099 | 1,002.5539 | 0.147668 | -439.089153 | -439.080948 | -439.080004 | -439.121473 | 32.213 | CC1(O)CC2NC2C1=O | CC1(O)CC2NC2C1=O | true | CC1C2CC2CC1(C)C | O=C1CCC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
36,821 | 8.28948 | 0.45917 | 0.43983 | 5.2022 | 75.36 | -0.2981 | -0.0013 | 0.2968 | 2,288.9771 | 0.134435 | -418.019926 | -418.009955 | -418.009011 | -418.056701 | 33.03 | N#CCCCOCC#N | N#CCCCOCC#N | true | CCCCCCCCC | 124.143 | 31.279 | 0.83036 | 3 | 0 | |
118,921 | 2.47714 | 1.04613 | 1.00416 | 1.9484 | 79.16 | -0.2459 | -0.0282 | 0.2177 | 1,368.1721 | 0.179827 | -424.240775 | -424.23057 | -424.229626 | -424.27631 | 37.051 | CCCC1(O)CCC1=O | CCCC1(O)CCC1=O | true | CCCC1(C)CCC1C | O=C1CCC1 | 128.171 | 34.0988 | 0.8805 | 2 | 1 |
107,386 | 3.99521 | 1.0523 | 0.93374 | 0.9848 | 81.44 | -0.221 | 0.0196 | 0.2406 | 1,315.0685 | 0.170927 | -403.133326 | -403.124283 | -403.123339 | -403.166959 | 34.206 | CC1=CC2(CO)NC2C1 | CC1=CC2(CO)NC2C1 | true | CCC12CC(C)CC1C2 | C1=CC2NC2C1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
118,919 | 2.72118 | 0.9594 | 0.94553 | 1.2489 | 79.75 | -0.2495 | -0.0271 | 0.2224 | 1,422.9736 | 0.179511 | -424.236826 | -424.226644 | -424.2257 | -424.272393 | 36.604 | CCCC1(C)OCC1=O | CCCC1(C)OCC1=O | true | CCCC1(C)CCC1C | O=C1COC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
59,133 | 4.06963 | 1.13622 | 1.03507 | 1.3838 | 83.08 | -0.2141 | 0.0671 | 0.2812 | 1,242.1526 | 0.182235 | -383.150312 | -383.141954 | -383.14101 | -383.183213 | 32.896 | CC(C)N1C2C3NC2C13 | CC(C)N1C2C3NC2C31 | false | CC(C)C1C2C3CC2C31 | N1C2C3NC2C13 | 124.187 | 35.2627 | -0.1984 | 2 | 1 |
20,902 | 3.49134 | 1.91324 | 1.35975 | 2.7221 | 62 | -0.2211 | 0.0175 | 0.2385 | 895.8448 | 0.120653 | -396.02759 | -396.020037 | -396.019092 | -396.060428 | 26.841 | CCN1C=NNC1=O | CCn1cn[nH]c1=O | false | CCC1CCCC1C | O=c1[nH]cn[nH]1 | 113.12 | 28.5217 | -0.4087 | 3 | 1 |
43,048 | 2.47137 | 2.21493 | 1.6313 | 3.0759 | 70.57 | -0.2369 | -0.0109 | 0.226 | 869.6711 | 0.139138 | -421.832721 | -421.826454 | -421.825509 | -421.863216 | 26.007 | O=C1C2CC3C2OCC13 | O=C1C2COC3C1CC23 | false | CC1C2CC3C1CCC23 | O=C1C2COC3C1CC23 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
35,736 | 4.21337 | 1.01013 | 0.91773 | 0.8598 | 82.09 | -0.2354 | 0.0489 | 0.2843 | 1,308.9551 | 0.158836 | -385.846348 | -385.837864 | -385.83692 | -385.880147 | 32.811 | C#CC1COC2(CC2)C1 | C#CC1COC2(CC2)C1 | true | CCC1CCC2(CC2)C1 | C1COC2(C1)CC2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
100,569 | 2.35328 | 0.99558 | 0.84569 | 2.1465 | 84.56 | -0.2404 | -0.0192 | 0.2212 | 1,486.8651 | 0.178484 | -387.083 | -387.071954 | -387.07101 | -387.120477 | 39.06 | CCC(C)C(=O)CC#C | C#CCC(=O)C(C)CC | false | CCCC(C)C(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
122,345 | 3.20863 | 0.68184 | 0.63717 | 1.3832 | 93.79 | -0.2095 | 0.0777 | 0.2872 | 1,945.5783 | 0.238604 | -369.592076 | -369.580543 | -369.579599 | -369.62968 | 41.356 | CCCCC1C(C)N1C | CCCCC1C(C)N1C | true | CCCCC1C(C)C1C | C1CN1 | 127.231 | 40.538 | 1.8791 | 1 | 0 |
107,728 | 3.81971 | 1.16138 | 1.09489 | 2.0387 | 78.65 | -0.2247 | 0.0683 | 0.293 | 1,197.6681 | 0.170067 | -403.086683 | -403.077964 | -403.07702 | -403.119989 | 33.539 | CCC12CC3(O)CN1C23 | CCC12CC3(O)CN1C32 | false | CCC12CC3(C)CC1C32 | C1C2CN3C1C23 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
57,147 | 3.28716 | 0.80092 | 0.66142 | 1.2973 | 77.6 | -0.2553 | -0.0719 | 0.1834 | 1,608.2798 | 0.121582 | -437.901673 | -437.891476 | -437.890532 | -437.939004 | 34.486 | CC(C#CC=O)C(N)=O | CC(C#CC=O)C(N)=O | true | CCCCC(C)C(C)C | 125.127 | 32.1984 | -0.6899 | 2 | 1 | |
121,633 | 4.16612 | 0.70645 | 0.61571 | 4.1577 | 82.85 | -0.2343 | 0.0352 | 0.2695 | 1,877.9672 | 0.190903 | -441.499791 | -441.488258 | -441.487314 | -441.537986 | 38.805 | CCOCC(=O)N(C)C | CCOCC(=O)N(C)C | true | CCCCC(C)C(C)C | 131.175 | 35.187 | 0.1111 | 2 | 0 | |
128,667 | 5.33339 | 1.10044 | 0.93246 | 2.2191 | 77.53 | -0.2075 | 0.0309 | 0.2385 | 1,242.7524 | 0.13768 | -417.98406 | -417.976153 | -417.975209 | -418.016937 | 28.964 | COC1=NN2CCC2=C1 | COc1cc2n(n1)CC2 | false | CCC1CC2CCC2C1 | c1cc2n(n1)CC2 | 124.143 | 32.483 | 0.4478 | 3 | 0 |
119,423 | 3.25354 | 0.99761 | 0.89945 | 1.9679 | 80.31 | -0.2264 | 0.0798 | 0.3062 | 1,415.5858 | 0.1799 | -424.180871 | -424.171136 | -424.170192 | -424.215903 | 35.735 | CCOC12CC1(C)OC2 | CCOC12COC1(C)C2 | false | CCCC12CCC1(C)C2 | C1OC2CC12 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
116,915 | 4.00533 | 0.59017 | 0.53669 | 2.3686 | 86.49 | -0.2347 | 0.043 | 0.2777 | 2,051.6873 | 0.169292 | -403.091527 | -403.080989 | -403.080044 | -403.129537 | 36.676 | CC1NC1C#CCCO | CC1NC1C#CCCO | true | CCCCCC1CC1C | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
115,743 | 2.92964 | 1.15476 | 0.96213 | 3.7891 | 70.9 | -0.2465 | 0.0633 | 0.3099 | 1,256.0731 | 0.158988 | -460.106768 | -460.097958 | -460.097014 | -460.141066 | 32.018 | OCC1OCC1C1CO1 | OCC1OCC1C1CO1 | true | CCC1CCC1C1CC1 | C1OCC1C1CO1 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
67,841 | 2.35236 | 2.23879 | 1.63129 | 2.9073 | 70.8 | -0.2369 | 0.0279 | 0.2648 | 887.2233 | 0.137557 | -417.971327 | -417.964333 | -417.963389 | -418.002306 | 28.242 | CC12N=COC1C1NC21 | CC12N=COC1C1NC12 | false | CC12CCCC1C1CC12 | C1=NC2C3NC3C2O1 | 124.143 | 32.4817 | -0.4738 | 3 | 1 |
60,917 | 3.45091 | 0.95677 | 0.93397 | 2.3171 | 78.92 | -0.2409 | -0.0411 | 0.1998 | 1,346.1871 | 0.158767 | -423.050124 | -423.041237 | -423.040293 | -423.084606 | 32.51 | OC(C=O)C1=CCCC1 | O=CC(O)C1=CCCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
124,482 | 2.41518 | 1.31598 | 1.05322 | 3.2446 | 81.98 | -0.2403 | -0.0013 | 0.2391 | 1,254.5934 | 0.169907 | -403.164808 | -403.155191 | -403.154247 | -403.199987 | 34.606 | CC(C)C1=C(C)C=NO1 | Cc1cnoc1C(C)C | false | CC(C)C1CCCC1C | c1cnoc1 | 125.171 | 35.329 | 2.10642 | 2 | 0 |
26,878 | 2.97491 | 1.49667 | 1.00192 | 2.3195 | 77.37 | -0.2054 | -0.0731 | 0.1323 | 1,117.5547 | 0.112135 | -453.971437 | -453.963244 | -453.9623 | -454.004371 | 30.335 | CC1=C(O)N=CC(=N)O1 | Cc1oc(=N)cnc1O | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 126.115 | 28.7595 | 0.16809 | 4 | 2 |
86,052 | 2.81911 | 1.18669 | 1.03039 | 2.8357 | 71.62 | -0.2488 | -0.0323 | 0.2166 | 1,210.2568 | 0.156984 | -460.159962 | -460.150891 | -460.149946 | -460.193672 | 34.531 | OC1CC(O)(CC=O)C1 | O=CCC1(O)CC(O)C1 | false | CCCC1(C)CC(C)C1 | C1CCC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
22,525 | 2.89044 | 1.03519 | 0.98485 | 0.9902 | 79.43 | -0.2449 | 0.0019 | 0.2468 | 1,334.1502 | 0.167767 | -440.231658 | -440.221573 | -440.220629 | -440.266643 | 36.758 | CCC1(C)OCC1=NO | CCC1(C)OCC1=NO | true | CCC1CCC1(C)CC | N=C1COC1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
6,348 | 3.75416 | 1.30346 | 1.02877 | 3.0943 | 63.35 | -0.2405 | 0.0118 | 0.2523 | 1,123.6545 | 0.129968 | -417.132543 | -417.123317 | -417.122373 | -417.167535 | 31.434 | CNC(=O)CC(N)=O | CNC(=O)CC(N)=O | true | CCC(C)CC(C)C | 116.12 | 27.8781 | -1.3922 | 2 | 2 | |
114,129 | 4.13058 | 0.89102 | 0.8224 | 1.7564 | 79.46 | -0.24 | 0.0775 | 0.3175 | 1,461.4429 | 0.181184 | -424.175533 | -424.165946 | -424.165001 | -424.210188 | 35.44 | COC12CC1C(CO)C2 | COC12CC(CO)C1C2 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
38,191 | 3.12704 | 1.78736 | 1.76468 | 0.2649 | 86.45 | -0.2557 | 0.0962 | 0.3519 | 917.4075 | 0.186657 | -349.864991 | -349.858775 | -349.857831 | -349.894911 | 28.5 | C12CC34CC(C3)C4(C1)C2 | C1C2CC3(C2)C2CC13C2 | false | C1C2CC3(C2)C2CC13C2 | C1C2CC3(C2)C2CC13C2 | 120.195 | 34.931 | 2.1965 | 0 | 0 |
120,294 | 3.11629 | 0.89468 | 0.80967 | 1.3942 | 86.49 | -0.2412 | 0.081 | 0.3222 | 1,535.3834 | 0.205164 | -388.261535 | -388.251669 | -388.250725 | -388.296606 | 36.956 | CC12CCC1C2CCO | CC12CCC1C2CCO | true | CCCC1C2CCC12C | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
94,672 | 2.18999 | 1.78627 | 1.37267 | 0.8148 | 70.55 | -0.2183 | 0.0598 | 0.2782 | 1,025.3604 | 0.158399 | -460.148319 | -460.139688 | -460.138744 | -460.180936 | 34.037 | CC12CC1(O)C(O)CO2 | CC12CC1(O)C(O)CO2 | true | CC1CCC2(C)CC12C | C1CC2CC2O1 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
98,253 | 3.29795 | 1.11473 | 0.85894 | 4.8543 | 71.15 | -0.2446 | -0.0048 | 0.2398 | 1,346.3298 | 0.144854 | -476.281084 | -476.270666 | -476.269722 | -476.317853 | 35.156 | COC(=O)N(C)C(C)=O | COC(=O)N(C)C(C)=O | true | CCC(C)C(C)C(C)C | 131.131 | 30.849 | 0.2311 | 3 | 0 | |
38,417 | 3.48555 | 1.2462 | 1.22166 | 0.1853 | 88.04 | -0.2608 | 0.087 | 0.3478 | 1,165.6155 | 0.208592 | -351.149075 | -351.141239 | -351.140295 | -351.181122 | 32.538 | C1C2CC3(CCC3)CC12 | C1CC2(C1)CC1CC1C2 | false | C1CC2(C1)CC1CC1C2 | C1CC2(C1)CC1CC1C2 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
33,983 | 2.32468 | 1.75026 | 1.21697 | 4.5018 | 77.81 | -0.2537 | -0.0046 | 0.2491 | 1,046.4021 | 0.136501 | -380.82023 | -380.812486 | -380.811541 | -380.852438 | 29.978 | N#CC12CN1CC21CC1 | N#CC12CN1CC21CC1 | true | CCC12CC1CC21CC1 | C1C2N1CC21CC1 | 120.155 | 31.584 | 0.35818 | 2 | 0 |
34,956 | 3.1276 | 1.54058 | 1.4719 | 1.2875 | 79.55 | -0.2273 | 0.0378 | 0.2652 | 971.9179 | 0.149297 | -364.722922 | -364.715798 | -364.714854 | -364.754291 | 29.003 | C#CC1C2CC3CC1N23 | C#CC1C2CC3CC1N32 | false | CCC1C2CC3CC1C32 | C1C2CC3CC1N23 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
21,533 | 3.70874 | 1.99807 | 1.30024 | 7.225 | 60.08 | -0.2461 | -0.0181 | 0.228 | 834.7801 | 0.074412 | -389.771391 | -389.764697 | -389.763752 | -389.802265 | 24.334 | NC1=C(N=NN1)C#N | N#Cc1nn[nH]c1N | false | CCC1CCCC1C | c1c[nH]nn1 | 109.092 | 25.5101 | -0.74142 | 4 | 2 |
19,142 | 3.88169 | 1.58703 | 1.32027 | 2.0791 | 68.81 | -0.2554 | -0.0349 | 0.2204 | 955.8545 | 0.1421 | -363.833616 | -363.825871 | -363.824927 | -363.865922 | 28.662 | O=CC1(CN1)C1CC1 | O=CC1(C2CC2)CN1 | false | CCC1(C2CC2)CC1 | C1CC1C1CN1 | 111.144 | 29.5217 | -0.0627 | 2 | 1 |
42,551 | 2.78216 | 1.71207 | 1.29083 | 4.0321 | 65.73 | -0.272 | -0.0389 | 0.2331 | 935.8609 | 0.090212 | -415.568301 | -415.561604 | -415.56066 | -415.599761 | 25.22 | O=C1C2C3C(C#N)C1N23 | N#CC1C2C(=O)C3C1N23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C1N23 | 120.111 | 27.313 | -0.85612 | 3 | 0 |
51,672 | 4.19684 | 1.02714 | 0.9294 | 3.6726 | 73.71 | -0.245 | 0.0301 | 0.275 | 1,265.6851 | 0.148914 | -439.073828 | -439.065853 | -439.064909 | -439.107403 | 29.605 | O=CNC1CC2COC12 | O=CNC1CC2COC21 | false | CCCC1CC2CCC12 | C1CC2OCC12 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
80,470 | 2.08078 | 1.61036 | 1.48148 | 1.4838 | 80.99 | -0.2119 | 0.0617 | 0.2736 | 1,081.9474 | 0.194973 | -404.327603 | -404.318537 | -404.317592 | -404.360687 | 35.478 | CC1C2C(C)C(O)CN12 | CC1C(O)CN2C(C)C12 | false | CC1CC2C(C)C2C1C | C1CC2CN2C1 | 127.187 | 35.1268 | 0.0697 | 2 | 1 |
48,828 | 2.67976 | 1.6048 | 1.13302 | 3.1402 | 70.24 | -0.2461 | -0.0463 | 0.1998 | 1,051.9413 | 0.124738 | -437.903499 | -437.895773 | -437.894829 | -437.935869 | 28.916 | O=CC12NC1CCC2=O | O=CC12NC1CCC2=O | true | CCC12CC1CCC2C | O=C1CCC2NC12 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
117,923 | 2.79021 | 1.08637 | 0.8919 | 3.9685 | 76.03 | -0.2348 | -0.0789 | 0.1559 | 1,333.2 | 0.158069 | -456.339512 | -456.32954 | -456.328596 | -456.375429 | 35.043 | CN(CCO)C(=N)C=O | CN(CCO)C(=N)C=O | true | CCCC(C)C(C)CC | 130.147 | 33.5065 | -0.91333 | 3 | 2 | |
129,351 | 3.9749 | 0.95655 | 0.87252 | 3.3614 | 72.63 | -0.2474 | 0.005 | 0.2525 | 1,322.4431 | 0.126273 | -434.077842 | -434.069644 | -434.0687 | -434.112496 | 28.859 | N=COCC1=CC=NN1 | N=COCc1ccn[nH]1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 125.131 | 32.1604 | 0.53337 | 3 | 2 |
10,094 | 2.57881 | 1.7297 | 1.04919 | 2.0335 | 71.1 | -0.2122 | -0.013 | 0.1993 | 1,106.1973 | 0.141069 | -397.213284 | -397.203696 | -397.202752 | -397.24863 | 32.182 | CNC(NC=O)=NC | CN=C(NC)NC=O | false | CCCC(CC)CC | 115.136 | 31.6184 | -1.0624 | 2 | 2 | |
71,400 | 3.81697 | 1.31681 | 1.27129 | 2.0754 | 79.69 | -0.2531 | 0.0941 | 0.3472 | 1,078.312 | 0.159239 | -385.822356 | -385.814799 | -385.813855 | -385.853953 | 30.623 | CC12CC3C1C2C31CO1 | CC12CC3C1C2C31CO1 | true | CC12CC3C1C2C31CC1 | C1C2C3C1C1(CO1)C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
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