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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
91,273 | 3.06851 | 1.46294 | 1.20688 | 5.1492 | 67.48 | -0.2912 | 0.0415 | 0.3327 | 1,053.1815 | 0.137082 | -459.011054 | -459.003538 | -459.002594 | -459.04361 | 28.473 | CC1CC2OC(=O)OC12 | CC1CC2OC(=O)OC12 | true | CC1CC2CC(C)C2C1 | O=C1OC2CCC2O1 | 128.127 | 28.923 | 0.9302 | 3 | 0 |
32,051 | 4.05783 | 1.22285 | 0.94529 | 5.8341 | 66.84 | -0.2636 | -0.0485 | 0.2151 | 1,160.1392 | 0.103031 | -470.078368 | -470.070742 | -470.069798 | -470.110994 | 27.211 | COC1=NC=NC(=O)N1 | COc1ncnc(=O)[nH]1 | false | CCC1CCCC(C)C1 | O=c1ncnc[nH]1 | 127.103 | 29.2047 | -0.8265 | 4 | 1 |
128,417 | 3.71754 | 0.98446 | 0.91922 | 3.1978 | 74.4 | -0.226 | -0.0231 | 0.2029 | 1,350.7223 | 0.148816 | -431.425212 | -431.416008 | -431.415064 | -431.461995 | 31.467 | CNCC1=NN(C)N=N1 | CNCc1nnn(C)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 127.151 | 31.5617 | -1.0705 | 5 | 1 |
95,852 | 2.36769 | 1.37608 | 1.10941 | 3.7424 | 78.88 | -0.2136 | 0.0266 | 0.2402 | 1,187.0696 | 0.173707 | -399.337645 | -399.329004 | -399.32806 | -399.370765 | 33.253 | CC1CNCC(N1)C#N | CC1CNCC(C#N)N1 | false | CCC1CCCC(C)C1 | C1CNCCN1 | 125.175 | 34.8684 | -0.54012 | 3 | 2 |
68,836 | 2.78053 | 1.43951 | 1.19305 | 1.7456 | 79.97 | -0.2326 | 0.0802 | 0.3128 | 1,133.3251 | 0.169082 | -403.097038 | -403.087987 | -403.087043 | -403.130281 | 34.661 | CC12CC3(CN3)C1(C)O2 | CC12CC3(CN3)C1(C)O2 | true | CC12CC3(CC3)C1(C)C2 | C1NC12CC1OC12 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
131,206 | 3.20111 | 1.64632 | 1.10626 | 3.8584 | 67.74 | -0.1969 | 0.0299 | 0.2268 | 1,025.5698 | 0.115094 | -453.940904 | -453.933443 | -453.932499 | -453.973169 | 27.322 | OC1=C2OCCN2N=C1 | Oc1cnn2c1OCC2 | false | CC1CCC2CCCC12 | c1cc2n(n1)CCO2 | 126.115 | 29.3868 | -0.0189 | 4 | 1 |
87,677 | 3.23308 | 1.08303 | 0.97739 | 1.479 | 86.7 | -0.2177 | 0.0855 | 0.3033 | 1,363.802 | 0.202994 | -388.278767 | -388.268788 | -388.267844 | -388.313424 | 38.306 | CC1CC11CC(C)(C)O1 | CC1CC12CC(C)(C)O2 | false | CC1CC12CC(C)(C)C2 | C1CC2(CC2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
85,822 | 2.62099 | 1.30625 | 1.09177 | 2.8007 | 76.29 | -0.2668 | 0.0203 | 0.2871 | 1,181.9506 | 0.158621 | -419.206179 | -419.1966 | -419.195656 | -419.240115 | 35.902 | CC1CC(N)(C#N)C1O | CC1CC(N)(C#N)C1O | true | CCC1(C)CC(C)C1C | C1CCC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
1,679 | 3.85102 | 2.16158 | 1.53733 | 3.5809 | 61.53 | -0.2284 | 0.0631 | 0.2915 | 835.258 | 0.148116 | -343.07653 | -343.067896 | -343.066952 | -343.109942 | 30.029 | CCN(C)C(N)=O | CCN(C)C(N)=O | true | CCC(C)C(C)C | 102.137 | 27.8874 | 0.0168 | 1 | 1 | |
8,968 | 5.93583 | 0.91189 | 0.79815 | 1.0726 | 60.57 | -0.3186 | -0.1068 | 0.2117 | 1,277.8943 | 0.082309 | -377.555034 | -377.546907 | -377.545963 | -377.588779 | 26.813 | O=C(CCC#N)C#N | N#CCCC(=O)C#N | false | CCCCC(C)CC | 108.1 | 25.467 | 0.38286 | 3 | 0 | |
38,587 | 3.63638 | 1.64603 | 1.48718 | 1.5692 | 78.59 | -0.2277 | 0.0662 | 0.2939 | 938.7312 | 0.163137 | -381.936386 | -381.930103 | -381.929159 | -381.966604 | 27.408 | C1C2N1CC1N3CC21C3 | C1C2N1CC1N3CC21C3 | true | C1C2CC3C4CC3(C4)C12 | C1C2N1CC1N3CC21C3 | 122.171 | 33.155 | -0.6316 | 2 | 0 |
36,519 | 3.75771 | 0.92673 | 0.7876 | 0.898 | 84.4 | -0.2473 | 0.0518 | 0.2992 | 1,458.5587 | 0.183237 | -387.070899 | -387.06207 | -387.061126 | -387.104494 | 34.166 | C#CCC1CCOCC1 | C#CCC1CCOCC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
18,323 | 3.16383 | 2.18627 | 1.54362 | 2.9172 | 70.49 | -0.2316 | -0.0156 | 0.216 | 860.8032 | 0.155638 | -347.829227 | -347.822261 | -347.821317 | -347.860972 | 26.938 | O=C1CCC2CCC12 | O=C1CCC2CCC12 | true | CC1CCC2CCC12 | O=C1CCC2CCC12 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
99,907 | 2.31616 | 1.3304 | 1.06298 | 4.2316 | 75.72 | -0.253 | 0.0267 | 0.2797 | 1,212.7207 | 0.157632 | -419.17997 | -419.170112 | -419.169168 | -419.214793 | 35.558 | CNC(C)(C#N)C1CO1 | CNC(C)(C#N)C1CO1 | true | CCC(C)(CC)C1CC1 | C1CO1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
36,269 | 4.66485 | 0.99234 | 0.93091 | 1.5574 | 82.26 | -0.2183 | 0.0482 | 0.2666 | 1,286.0434 | 0.146279 | -364.665347 | -364.657268 | -364.656324 | -364.698259 | 31.792 | C#CCN1C2C3CC3C12 | C#CCN1C2C3CC3C21 | false | CCCC1C2C3CC3C12 | C1C2C1C1NC21 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
38,971 | 2.79406 | 1.60033 | 1.18261 | 0.3424 | 89.18 | -0.2418 | 0.0926 | 0.3344 | 1,130.8603 | 0.209487 | -351.152874 | -351.145286 | -351.144342 | -351.184524 | 31.989 | C1C2CC3CCCCC123 | C1CCC23CC2CC3C1 | false | C1CCC23CC2CC3C1 | C1CCC23CC2CC3C1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
87,230 | 4.05192 | 0.75471 | 0.71413 | 4.4542 | 84.66 | -0.2433 | 0.0271 | 0.2704 | 1,643.6723 | 0.181033 | -383.264842 | -383.254585 | -383.253641 | -383.300394 | 37.339 | CC1CC1(C)NCC#N | CC1CC1(C)NCC#N | true | CCCCC1(C)CC1C | C1CC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
121,505 | 3.56412 | 0.59286 | 0.5294 | 3.0478 | 81.82 | -0.2678 | -0.003 | 0.2647 | 2,080.3086 | 0.156985 | -419.211134 | -419.20073 | -419.199785 | -419.248733 | 35.216 | CCCN=COCC#N | CCCN=COCC#N | true | CCCCCCCCC | 126.159 | 35.215 | 0.96488 | 3 | 0 | |
5,718 | 4.92758 | 2.04078 | 1.47536 | 2.0987 | 62.88 | -0.2061 | 0.02 | 0.2261 | 797.6458 | 0.110086 | -382.554776 | -382.548852 | -382.547908 | -382.58489 | 22.949 | C1CC2=COC=C2O1 | c1occ2c1CCO2 | false | C1CC2CCCC2C1 | c1occ2c1CCO2 | 110.112 | 27.907 | 1.2145 | 2 | 0 |
13,548 | 2.7937 | 1.8523 | 1.27023 | 4.5009 | 65.02 | -0.2665 | 0.0194 | 0.2859 | 966.8279 | 0.129668 | -379.899487 | -379.890839 | -379.889895 | -379.93331 | 30.489 | CC1OC1C(N)C#N | CC1OC1C(N)C#N | true | CCC(C)C1CC1C | C1CO1 | 112.132 | 27.9234 | -0.37542 | 3 | 1 |
91,717 | 2.64853 | 1.65592 | 1.49736 | 2.7237 | 71.12 | -0.2637 | 0.0225 | 0.2861 | 976.6646 | 0.150154 | -439.11223 | -439.104963 | -439.104018 | -439.143847 | 28.963 | CC1CC2OC1OC2=N | CC1CC2OC1OC2=N | true | CC1CC2CC1CC2C | N=C1OC2CCC1O2 | 127.143 | 31.2537 | 0.74497 | 3 | 1 |
56,277 | 2.95959 | 1.00493 | 0.82538 | 6.9967 | 75.7 | -0.2393 | 0.0386 | 0.2779 | 1,408.673 | 0.171221 | -440.29781 | -440.288654 | -440.287709 | -440.332847 | 33.551 | [O-]C(=O)CCCC1C[NH2+]1 | O=C([O-])CCCC1C[NH2+]1 | false | CC(C)CCCC1CC1 | C1C[NH2+]1 | 129.159 | 29.4384 | -2.1478 | 2 | 1 |
12,708 | 2.84587 | 2.16202 | 1.66574 | 2.7855 | 71.67 | -0.2333 | -0.0161 | 0.2172 | 864.2647 | 0.153142 | -347.805974 | -347.798227 | -347.797283 | -347.838128 | 29.276 | CC12CCC1CC2=O | CC12CCC1CC2=O | true | CC1CC2CCC12C | O=C1CC2CCC12 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
113,813 | 3.75026 | 0.7833 | 0.70166 | 0.0555 | 94.76 | -0.2393 | 0.0884 | 0.3277 | 1,749.9871 | 0.228199 | -352.337508 | -352.327093 | -352.326148 | -352.373729 | 38.98 | CCC1CC1C1CC1C | CCC1CC1C1CC1C | true | CCC1CC1C1CC1C | C1CC1C1CC1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
15,979 | 3.55453 | 1.68849 | 1.28163 | 4.2301 | 71.07 | -0.2271 | 0.0254 | 0.2524 | 964.1157 | 0.142148 | -363.855644 | -363.847907 | -363.846963 | -363.88847 | 28.164 | O=CN1CCC11CC1 | O=CN1CCC12CC2 | false | CCC1CCC12CC2 | C1CC2(CC2)N1 | 111.144 | 29.352 | 0.3811 | 1 | 0 |
119,293 | 2.16675 | 1.24759 | 0.93279 | 5.5405 | 80.34 | -0.2348 | 0.023 | 0.2578 | 1,343.5102 | 0.171328 | -399.301027 | -399.291392 | -399.290447 | -399.335953 | 34.828 | CNCC1(CCN1)C#N | CNCC1(C#N)CCN1 | false | CCCC1(CC)CCC1 | C1CNC1 | 125.175 | 34.8904 | -0.53852 | 3 | 2 |
2,509 | 3.44081 | 2.31779 | 1.45016 | 3.0851 | 56.84 | -0.2904 | -0.015 | 0.2754 | 797.411 | 0.087497 | -323.326298 | -323.318647 | -323.317702 | -323.35819 | 26.004 | COC(C#C)C#N | C#CC(C#N)OC | false | CCC(CC)CC | 95.101 | 25.243 | 0.15818 | 2 | 0 | |
114,159 | 4.86416 | 0.93338 | 0.87993 | 2.1199 | 80.27 | -0.2415 | 0.0115 | 0.253 | 1,330.9835 | 0.146517 | -401.859908 | -401.851147 | -401.850203 | -401.89334 | 33.363 | OCC1CC2(CN12)C#C | C#CC12CC(CO)N1C2 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 123.155 | 33.7608 | -0.5614 | 2 | 1 |
101,584 | 3.48525 | 0.80162 | 0.69496 | 2.5839 | 81.22 | -0.2568 | 0.0214 | 0.2782 | 1,698.6213 | 0.192366 | -441.495574 | -441.484809 | -441.483865 | -441.532071 | 38.679 | CCC(O)CC(=N)OC | CCC(O)CC(=N)OC | true | CCC(C)CC(C)CC | 131.175 | 35.6505 | 0.77107 | 3 | 2 | |
45,945 | 2.27692 | 1.97164 | 1.15883 | 1.6643 | 70.61 | -0.2471 | -0.0343 | 0.2129 | 1,021.2376 | 0.125082 | -437.94429 | -437.936394 | -437.93545 | -437.976934 | 29.51 | O=C1CNC(=O)C11CC1 | O=C1CNC(=O)C12CC2 | false | CC1CCC(C)C12CC2 | O=C1CNC(=O)C12CC2 | 125.127 | 29.6837 | -0.5345 | 2 | 1 |
113,202 | 2.62065 | 1.07082 | 0.96093 | 1.1367 | 82.19 | -0.2352 | 0.0678 | 0.303 | 1,382.8565 | 0.202399 | -425.403525 | -425.392525 | -425.391581 | -425.43931 | 40.33 | COC1CC1(C)C(C)O | COC1CC1(C)C(C)O | true | CCC1CC1(C)C(C)C | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
66,900 | 2.55658 | 2.0111 | 1.55162 | 3.5004 | 68.77 | -0.249 | -0.0405 | 0.2085 | 888.6642 | 0.113255 | -416.790218 | -416.783251 | -416.782306 | -416.821459 | 27.138 | CC12C3N=CN1C(=O)C23 | CC12C3N=CN1C(=O)C32 | false | CC1C2CCC3C1C23C | O=C1C2C3N=CN1C32 | 122.127 | 31.021 | -0.3724 | 2 | 0 |
24,285 | 3.95472 | 1.5295 | 1.19726 | 1.6781 | 78.96 | -0.198 | 0.044 | 0.2419 | 1,011.2561 | 0.140561 | -380.881586 | -380.875027 | -380.874083 | -380.91223 | 27.386 | C1C2NC2C2=CNC=C12 | c1[nH]cc2c1CC1NC21 | false | C1CC2CC3CC3C2C1 | c1[nH]cc2c1CC1NC21 | 120.155 | 34.1614 | 0.5837 | 1 | 2 |
86,001 | 1.92672 | 1.47074 | 1.36589 | 1.5168 | 78.36 | -0.2462 | -0.0342 | 0.2121 | 1,142.0491 | 0.179637 | -424.229999 | -424.22001 | -424.219066 | -424.264424 | 37.364 | CC1CC(O)(C=O)C1C | CC1CC(O)(C=O)C1C | true | CCC1(C)CC(C)C1C | C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
82,212 | 2.51877 | 1.84748 | 1.35746 | 3.1902 | 73.49 | -0.2574 | 0.0602 | 0.3176 | 1,006.6849 | 0.15838 | -423.000299 | -422.99217 | -422.991226 | -423.032499 | 31.824 | CC1C2OC2C2OC12C | CC1C2OC2C2OC12C | true | CC1C2CC2C2CC12C | C1C2OC2C2OC12 | 126.155 | 31.103 | 0.561 | 2 | 0 |
26,044 | 3.28906 | 1.14004 | 1.06315 | 3.085 | 72.35 | -0.239 | -0.0091 | 0.2298 | 1,161.2916 | 0.11419 | -416.834888 | -416.826817 | -416.825873 | -416.86828 | 29.323 | NC(C#N)C1=CC=CO1 | N#CC(N)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 122.127 | 31.2494 | 0.80298 | 3 | 1 |
131,806 | 6.16294 | 0.65204 | 0.59618 | 4.0462 | 70.21 | -0.2674 | -0.0357 | 0.2318 | 1,756.8348 | 0.134985 | -455.117126 | -455.108176 | -455.107232 | -455.15258 | 31.079 | OCCCC1=CON=N1 | OCCCc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 128.131 | 29.7048 | -0.0055 | 4 | 1 |
131,828 | 4.77371 | 0.83248 | 0.74557 | 1.7839 | 67.19 | -0.234 | 0.0086 | 0.2426 | 1,460.9642 | 0.125771 | -471.222937 | -471.214442 | -471.213498 | -471.257071 | 30.329 | OCCN1C=NC(O)=N1 | OCCn1cnc(O)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 129.119 | 28.7726 | -1.024 | 5 | 2 |
9,745 | 3.52422 | 1.68639 | 1.55296 | 0.5348 | 63.56 | -0.2512 | 0.0183 | 0.2695 | 889.7035 | 0.142359 | -401.016134 | -401.008238 | -401.007294 | -401.04849 | 29.216 | CC1(CO)CN=CO1 | CC1(CO)CN=CO1 | true | CCC1(C)CCCC1 | C1=NCCO1 | 115.132 | 29.9348 | -0.2041 | 3 | 1 |
83,647 | 2.38594 | 1.72104 | 1.26769 | 2.1095 | 74.41 | -0.24 | 0.0544 | 0.2944 | 1,051.9919 | 0.158752 | -422.965309 | -422.957198 | -422.956254 | -422.998131 | 31.033 | CC1C2COC2C11CO1 | CC1C2COC2C12CO2 | false | CC1C2CCC2C12CC2 | C1OC2C1CC21CO1 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
119,131 | 2.41442 | 1.12809 | 0.87428 | 2.703 | 75.62 | -0.2452 | 0.0292 | 0.2743 | 1,360.4818 | 0.170207 | -440.303347 | -440.293425 | -440.292481 | -440.338436 | 36.734 | NC(=O)C1(CCO)CC1 | NC(=O)C1(CCO)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 129.159 | 32.5642 | -0.3657 | 2 | 2 |
32,165 | 3.79478 | 1.14595 | 0.88537 | 1.892 | 75.32 | -0.2213 | -0.0227 | 0.1986 | 1,248.8531 | 0.126194 | -434.129794 | -434.12149 | -434.120546 | -434.163052 | 30.733 | NC1=NC(CO)=CC=N1 | Nc1nccc(CO)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 125.131 | 32.3672 | -0.4489 | 4 | 2 |
37,987 | 3.03371 | 1.80338 | 1.35396 | 1.2923 | 71.62 | -0.2453 | 0.0777 | 0.323 | 954.2891 | 0.150848 | -438.998505 | -438.99189 | -438.990946 | -439.029382 | 27.228 | C1COC2C3NC2C3O1 | C1COC2C3NC2C3O1 | true | C1CCC2C3CC2C3C1 | C1COC2C3NC2C3O1 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
72,319 | 2.58983 | 1.74139 | 1.12067 | 3.2431 | 79.43 | -0.1821 | -0.0521 | 0.13 | 1,022.0651 | 0.112181 | -453.892695 | -453.884725 | -453.883781 | -453.924558 | 31.308 | OC12CN=C3NC1C23O | OC12CN=C3NC1C32O | false | CC12CCC3CC1C32C | C1N=C2NC3C1C23 | 126.115 | 29.1253 | -2.1539 | 4 | 3 |
78,682 | 3.3049 | 1.42974 | 1.13583 | 3.1339 | 66.01 | -0.2412 | 0.003 | 0.2442 | 1,031.7077 | 0.111192 | -457.697669 | -457.68984 | -457.688896 | -457.72993 | 29.593 | OC1C2C3C1C2(O)C3=O | O=C1C2C3C(O)C2C13O | false | CC1C2C3C(C)C2(C)C13 | O=C1C2C3CC2C13 | 126.111 | 26.4336 | -1.4631 | 3 | 2 |
94,499 | 4.39888 | 0.76357 | 0.69156 | 5.8663 | 81.28 | -0.2612 | -0.0487 | 0.2125 | 1,556.2912 | 0.112827 | -416.758985 | -416.750386 | -416.749442 | -416.793158 | 30.693 | OC1CNC1C#CC#N | N#CC#CC1NCC1O | false | CCCCC1CCC1C | C1CNC1 | 122.127 | 31.1865 | -1.15392 | 3 | 2 |
41,839 | 2.85631 | 2.01093 | 1.71777 | 1.8833 | 71.84 | -0.2511 | 0.0767 | 0.3278 | 877.0445 | 0.16426 | -423.055914 | -423.049708 | -423.048764 | -423.086441 | 26.353 | C1CC2OC3CC1C2O3 | C1CC2OC3CC1C2O3 | true | C1CC2CC3CC1C2C3 | C1CC2OC3CC1C2O3 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
76,564 | 2.80286 | 1.19811 | 1.17009 | 1.3073 | 85.66 | -0.2142 | 0.0301 | 0.2444 | 1,209.7319 | 0.18256 | -387.088264 | -387.079178 | -387.078234 | -387.122058 | 34.709 | CC1C(O)C11CCC=C1 | CC1C(O)C12C=CCC2 | false | CC1C(C)C12CCCC2 | C1=CC2(CC1)CC2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
81,059 | 2.59439 | 1.43669 | 1.26269 | 3.2106 | 69.38 | -0.2435 | 0.016 | 0.2596 | 1,054.7071 | 0.136963 | -455.106124 | -455.097973 | -455.097029 | -455.139094 | 31.43 | NC(=O)C12CC(N1)C2O | NC(=O)C12CC(N1)C2O | true | CC(C)C12CC(C1)C2C | C1C2CC1N2 | 128.131 | 29.4729 | -2.0531 | 3 | 3 |
78,264 | 3.25258 | 1.19644 | 1.04609 | 1.2824 | 87.8 | -0.1911 | 0.0815 | 0.2726 | 1,281.3478 | 0.192367 | -367.130182 | -367.120968 | -367.120024 | -367.163242 | 36.219 | CC1C2C1C1(C)C2N1C | CC1C2C1C1(C)C2N1C | true | CC1C2C1C1(C)C(C)C21 | C1C2C1C1NC21 | 123.199 | 36.1 | 0.9548 | 1 | 0 |
38,458 | 3.95412 | 1.30659 | 1.21596 | 1.114 | 66.98 | -0.2512 | 0.0764 | 0.3276 | 1,041.2907 | 0.136328 | -458.913304 | -458.905966 | -458.905022 | -458.945899 | 27.868 | C1C2OC2C11COCO1 | C1OCC2(CC3OC32)O1 | false | C1CCC2(C1)CC1CC12 | C1OCC2(CC3OC32)O1 | 128.127 | 27.913 | -0.0994 | 3 | 0 |
22,167 | 5.30737 | 0.5036 | 0.48709 | 1.117 | 84.18 | -0.2402 | 0.0162 | 0.2564 | 2,281.7722 | 0.190552 | -441.440803 | -441.429311 | -441.428367 | -441.479225 | 39.273 | COCCCC(C)=NO | COCCCC(C)=NO | true | CCCCCC(C)CC | 131.175 | 36.0055 | 1.2631 | 3 | 1 | |
120,291 | 3.1823 | 0.97421 | 0.93544 | 1.2758 | 83.12 | -0.224 | 0.0218 | 0.2457 | 1,368.5233 | 0.183485 | -387.080499 | -387.071742 | -387.070798 | -387.11457 | 33.349 | OCCC1C2CC=CC12 | OCCC1C2C=CCC21 | false | CCCC1C2CCCC12 | C1=CC2CC2C1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
64,483 | 2.46713 | 1.42233 | 1.18289 | 1.6016 | 81.72 | -0.2446 | 0.0746 | 0.3193 | 1,185.9393 | 0.205983 | -425.423334 | -425.414026 | -425.413082 | -425.456739 | 36.198 | CC1(C)COCCOC1 | CC1(C)COCCOC1 | true | CC1(C)CCCCCC1 | C1COCCOC1 | 130.187 | 35.419 | 1.0594 | 2 | 0 |
21,195 | 7.20267 | 1.33995 | 1.13944 | 4.696 | 56.89 | -0.2279 | 0.0198 | 0.2477 | 982.8719 | 0.096394 | -431.925215 | -431.917781 | -431.916837 | -431.95718 | 26.195 | CNC1=NC(O)=NO1 | CNc1nc(O)no1 | false | CCC1CCC(C)C1 | c1ncon1 | 115.092 | 25.5095 | -0.1831 | 5 | 2 |
25,725 | 2.82631 | 1.59558 | 1.0263 | 3.4183 | 67.7 | -0.2418 | -0.0609 | 0.1808 | 1,076.8402 | 0.100916 | -473.887631 | -473.879782 | -473.878838 | -473.920889 | 27.901 | CC(=O)C1=C(O)N=CO1 | CC(=O)c1ocnc1O | false | CC(C)C1CCCC1C | c1cocn1 | 127.099 | 28.1723 | 0.5828 | 4 | 1 |
106,235 | 2.61334 | 1.45846 | 1.24808 | 1.2669 | 76.32 | -0.2239 | 0.0063 | 0.2302 | 1,097.847 | 0.158532 | -423.001082 | -422.992471 | -422.991527 | -423.034048 | 33.013 | COC12C=CCC1C2O | COC12C=CCC1C2O | true | CCC12CCCC1C2C | C1=CC2CC2C1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
49,995 | 3.39207 | 1.09813 | 1.02362 | 3.7971 | 78.31 | -0.2405 | -0.0225 | 0.2181 | 1,217.5155 | 0.147391 | -401.897978 | -401.890049 | -401.889105 | -401.930757 | 30.515 | O=CC1NC11CC2CC12 | O=CC1NC12CC1CC12 | false | CCC1CC12CC1CC12 | C1C2CC3(CN3)C12 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
80,421 | 2.363 | 1.6999 | 1.24777 | 1.2968 | 84.77 | -0.2544 | 0.0695 | 0.3239 | 1,116.1716 | 0.206453 | -388.290094 | -388.281172 | -388.280228 | -388.322776 | 36.032 | CC1C(O)C2CC1(C)C2 | CC1C(O)C2CC1(C)C2 | true | CC1C2CC(C)(C2)C1C | C1CC2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
131,607 | 4.28012 | 0.93669 | 0.90364 | 1.4597 | 64.29 | -0.2733 | -0.0529 | 0.2204 | 1,274.0271 | 0.111648 | -491.046095 | -491.037721 | -491.036777 | -491.079987 | 30.04 | OCC(O)C1=CN=NO1 | OCC(O)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 130.103 | 26.3436 | -0.9047 | 5 | 2 |
96,355 | 2.0939 | 1.65362 | 1.19783 | 1.8905 | 81.33 | -0.2435 | 0.0726 | 0.3161 | 1,162.9092 | 0.205391 | -425.44709 | -425.437555 | -425.436611 | -425.480398 | 37.643 | CC1OCCCC1(C)O | CC1OCCCC1(C)O | true | CC1CCCCC1(C)C | C1CCOCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
28,630 | 5.38615 | 1.05179 | 0.87996 | 0.9582 | 70.83 | -0.2661 | -0.0731 | 0.193 | 1,196.9822 | 0.091287 | -452.822369 | -452.815361 | -452.814417 | -452.85418 | 25.732 | OC1=NC=C(C=O)C=N1 | O=Cc1cnc(O)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 124.099 | 29.0843 | -0.0053 | 4 | 1 |
49,355 | 1.85343 | 1.50259 | 1.11824 | 5.567 | 68.34 | -0.285 | -0.0647 | 0.2203 | 1,106.8643 | 0.088032 | -415.619665 | -415.611265 | -415.610321 | -415.653504 | 28.974 | O=CC1C(C#N)C1C#N | N#CC1C(C#N)C1C=O | false | CCC1C(CC)C1CC | C1CC1 | 120.111 | 27.76 | 0.09466 | 3 | 0 |
27,811 | 2.0248 | 1.81284 | 0.96791 | 2.2655 | 81.98 | -0.2262 | -0.0436 | 0.1826 | 1,202.5692 | 0.135638 | -418.067114 | -418.058542 | -418.057598 | -418.10036 | 31.636 | CC1=CC(=N)OC(C)=N1 | Cc1cc(=N)oc(C)n1 | false | CC1CC(C)CC(C)C1 | N=c1ccnco1 | 124.143 | 31.8317 | 0.77091 | 3 | 1 |
121,875 | 3.58297 | 0.64952 | 0.57998 | 2.817 | 83.88 | -0.2633 | -0.025 | 0.2383 | 1,984.4719 | 0.202442 | -425.460148 | -425.448846 | -425.447901 | -425.497696 | 39.878 | CCCCC(O)C(C)=O | CCCCC(O)C(C)=O | true | CCCCC(C)C(C)C | 130.187 | 36.2128 | 1.1265 | 2 | 1 | |
15,932 | 3.39425 | 1.98073 | 1.5625 | 2.7213 | 64.95 | -0.2453 | -0.0392 | 0.2062 | 844.3931 | 0.129982 | -383.712962 | -383.705765 | -383.704821 | -383.744739 | 26.497 | O=CC12CCC1CO2 | O=CC12CCC1CO2 | true | CCC12CCC1CC2 | C1CC2OCC12 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
101,326 | 2.96085 | 0.78084 | 0.7473 | 2.0865 | 82.42 | -0.261 | 0.0751 | 0.3362 | 1,681.4346 | 0.203465 | -425.408829 | -425.397959 | -425.397015 | -425.445665 | 39.031 | CCC(C)C1OC1CO | CCC(C)C1OC1CO | true | CCC(C)C1CC1CC | C1CO1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
106,994 | 2.97731 | 1.30979 | 1.04037 | 2.5999 | 76.86 | -0.227 | -0.0128 | 0.2142 | 1,206.0262 | 0.157185 | -423.005588 | -422.99632 | -422.995375 | -423.03972 | 33.853 | COC12CC1C(C)C2=O | COC12CC1C(C)C2=O | true | CCC12CC1C(C)C2C | O=C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
3,419 | 4.52645 | 2.80745 | 2.04297 | 3.1917 | 60.45 | -0.2343 | -0.0079 | 0.2264 | 654.7184 | 0.127011 | -308.542644 | -308.536796 | -308.535852 | -308.572188 | 22.829 | O=C1CCC2CC12 | O=C1CCC2CC12 | true | CC1CCC2CC12 | O=C1CCC2CC12 | 96.129 | 25.838 | 0.9854 | 1 | 0 |
48,233 | 2.83563 | 1.37824 | 0.92746 | 2.7895 | 59.72 | -0.3031 | -0.1126 | 0.1905 | 1,114.4008 | 0.063558 | -488.735374 | -488.726898 | -488.725954 | -488.770009 | 27.885 | O=CN(C=O)C(=O)C#N | N#CC(=O)N(C=O)C=O | false | CCC(C)C(CC)CC | 126.071 | 24.587 | -1.34862 | 4 | 0 | |
82,239 | 2.50658 | 1.8704 | 1.38524 | 2.7083 | 76.83 | -0.2283 | 0.0679 | 0.2963 | 1,000.9234 | 0.173618 | -403.111636 | -403.104169 | -403.103225 | -403.143293 | 30.142 | CC1C2NC2C2OCC12 | CC1C2COC2C2NC12 | false | CC1C2CCC2C2CC12 | C1OC2C1CC1NC12 | 125.171 | 33.1057 | -0.0085 | 2 | 1 |
35,634 | 2.40891 | 1.80292 | 1.38784 | 3.257 | 76.77 | -0.2391 | -0.0022 | 0.2369 | 977.4129 | 0.138059 | -380.8592 | -380.85175 | -380.850805 | -380.891149 | 28.959 | N#CC1CC=CC2CN12 | N#CC1CC=CC2CN12 | true | CCC1CCCC2CC12 | C1=CC2CN2CC1 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
120,453 | 3.13263 | 0.81711 | 0.72438 | 2.8032 | 76.9 | -0.2416 | -0.0262 | 0.2154 | 1,608.4464 | 0.169151 | -440.276853 | -440.266812 | -440.265868 | -440.312735 | 35.744 | CC1NC(CCO)C1=O | CC1NC(CCO)C1=O | true | CCCC1CC(C)C1C | O=C1CNC1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
106,840 | 2.80263 | 1.14513 | 0.9381 | 0.7532 | 71.71 | -0.261 | 0.0625 | 0.3235 | 1,285.4792 | 0.157749 | -460.116745 | -460.107393 | -460.106449 | -460.151521 | 34.314 | OCC12CCC1(CO)O2 | OCC12CCC1(CO)O2 | true | CCC12CCC1(CC)C2 | C1CC2OC12 | 130.143 | 29.9526 | -0.7274 | 3 | 2 |
59,501 | 3.86822 | 0.79585 | 0.7229 | 5.3125 | 73.2 | -0.2764 | 0.0296 | 0.306 | 1,557.5593 | 0.145091 | -439.07486 | -439.064954 | -439.06401 | -439.111072 | 34.768 | CC(O)C1OC1CC#N | CC(O)C1OC1CC#N | true | CCCC1CC1C(C)C | C1CO1 | 127.143 | 30.5718 | 0.04828 | 3 | 1 |
3,329 | 6.29452 | 1.95604 | 1.79304 | 2.5552 | 56.26 | -0.2443 | 0.0676 | 0.3119 | 728.096 | 0.125421 | -345.599154 | -345.592741 | -345.591796 | -345.629473 | 24.26 | OCC1OC2CC12 | OCC1OC2CC12 | true | CCC1CC2CC12 | C1OC2CC12 | 100.117 | 23.8538 | -0.234 | 2 | 1 |
113,836 | 2.99104 | 0.99077 | 0.81474 | 1.0041 | 87.36 | -0.2284 | 0.0854 | 0.3138 | 1,501.6275 | 0.204376 | -388.251658 | -388.241612 | -388.240668 | -388.287098 | 37.237 | COC1CC1C1CC1C | COC1CC1C1CC1C | true | CCC1CC1C1CC1C | C1CC1C1CC1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
11,308 | 4.86759 | 1.16253 | 1.00152 | 3.5326 | 68.69 | -0.248 | -0.0191 | 0.2289 | 1,144.161 | 0.153767 | -384.961468 | -384.953292 | -384.952348 | -384.995285 | 29.733 | OC1CCC(C1)C=O | O=CC1CCC(O)C1 | false | CCC1CCC(C)C1 | C1CCCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
53,663 | 4.40453 | 0.64507 | 0.61097 | 0.8507 | 89.19 | -0.2407 | 0.0446 | 0.2852 | 1,924.4262 | 0.178936 | -387.043887 | -387.033102 | -387.032158 | -387.081617 | 37.942 | CC#CCOC1(C)CC1 | CC#CCOC1(C)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
65,208 | 3.11151 | 1.3787 | 1.20681 | 3.2836 | 74.2 | -0.2471 | 0.0798 | 0.3269 | 1,094.9284 | 0.157814 | -422.962786 | -422.954485 | -422.953541 | -422.995913 | 31.8 | CC1(CO1)C1CC2OC12 | CC1(C2CC3OC32)CO1 | false | CC1(C2CC3CC32)CC1 | C1OC1C1CC2OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
103,235 | 2.46316 | 1.61411 | 1.2073 | 1.7885 | 85.36 | -0.2027 | 0.0703 | 0.273 | 1,134.6896 | 0.193664 | -367.120698 | -367.111884 | -367.110939 | -367.153769 | 35.193 | CCC1(C)C2C3NC3C12 | CCC1(C)C2C3NC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1NC21 | 123.199 | 36.0897 | 1.0027 | 1 | 1 |
61,592 | 4.51602 | 0.74976 | 0.72598 | 2.7716 | 79.33 | -0.2613 | 0.0636 | 0.3249 | 1,631.4843 | 0.18122 | -424.184255 | -424.174725 | -424.173781 | -424.219494 | 35.219 | OC(CC1CO1)C1CC1 | OC(CC1CO1)C1CC1 | true | CC(CC1CC1)C1CC1 | C1CC1CCC1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
101,871 | 3.27791 | 0.65979 | 0.57634 | 4.0005 | 84.37 | -0.269 | 0.0336 | 0.3026 | 1,940.0928 | 0.191716 | -404.370068 | -404.359003 | -404.358059 | -404.407669 | 38.482 | CCC(C)OCCC#N | CCC(C)OCCC#N | true | CCCCCC(C)CC | 127.187 | 35.935 | 1.71518 | 2 | 0 | |
41,750 | 3.59024 | 1.56299 | 1.43055 | 2.1081 | 73.59 | -0.2218 | 0.0809 | 0.3027 | 966.0955 | 0.16309 | -423.002265 | -422.995769 | -422.994825 | -423.032799 | 27.329 | C1OC2C3CCOC2C13 | C1CC2C3COC2C3O1 | false | C1CC2C3CCC2C3C1 | C1CC2C3COC2C3O1 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
86,285 | 1.81577 | 1.64421 | 1.14907 | 3.5355 | 76.65 | -0.2367 | 0.0294 | 0.2661 | 1,155.1936 | 0.161018 | -415.375257 | -415.365643 | -415.364699 | -415.409435 | 36.117 | NC1CC(N)C1(N)C#N | N#CC1(N)C(N)CC1N | false | CCC1(C)C(C)CC1C | C1CCC1 | 126.163 | 33.0992 | -1.73422 | 4 | 3 |
36,936 | 4.17427 | 0.84713 | 0.74648 | 1.6424 | 85.71 | -0.2617 | 0.0838 | 0.3455 | 1,580.0156 | 0.207003 | -388.287795 | -388.278597 | -388.277652 | -388.323296 | 34.003 | C(C1CO1)C1CCCC1 | C1CCC(CC2CO2)C1 | false | C1CCC(CC2CC2)C1 | C1CCC(CC2CO2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
63,832 | 2.62104 | 1.58756 | 1.24261 | 3.5327 | 79.23 | -0.2347 | -0.0005 | 0.2342 | 1,085.9715 | 0.170132 | -403.152657 | -403.144048 | -403.143103 | -403.18547 | 33.561 | CC1(C)CC2CC(=O)N12 | CC1(C)CC2CC(=O)N21 | false | CC1CC2CC(C)(C)C12 | O=C1CC2CCN12 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
54,708 | 4.40011 | 1.16069 | 1.06323 | 2.4843 | 80.37 | -0.2351 | -0.0113 | 0.2238 | 1,186.3945 | 0.158647 | -385.832806 | -385.824832 | -385.823887 | -385.866025 | 30.43 | CC(=O)C1C2C3CC2C13 | CC(=O)C1C2C3CC2C31 | false | CC(C)C1C2C3CC2C31 | C1C2C3CC2C13 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
21,894 | 7.65737 | 1.28548 | 1.1007 | 1.2553 | 60.83 | -0.2397 | -0.0676 | 0.1722 | 970.5012 | 0.085275 | -414.694059 | -414.687388 | -414.686444 | -414.724961 | 24.399 | OC1=NNC(C=O)=C1 | O=Cc1cc(O)n[nH]1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 112.088 | 25.64 | -0.0722 | 3 | 2 |
100,073 | 2.65215 | 1.00902 | 0.9441 | 4.1274 | 75.21 | -0.2508 | -0.0338 | 0.217 | 1,384.4026 | 0.178937 | -461.390535 | -461.379988 | -461.379043 | -461.426213 | 38.838 | CC(=O)CC(C)(O)CO | CC(=O)CC(C)(O)CO | true | CCC(C)(C)CC(C)C | 132.159 | 33.0076 | -0.2912 | 3 | 2 | |
25,549 | 6.31301 | 0.85583 | 0.77714 | 1.7416 | 58.71 | -0.2366 | -0.0333 | 0.2033 | 1,328.9641 | 0.07673 | -509.818605 | -509.810938 | -509.809993 | -509.851705 | 26.913 | O=COC1=COC(=O)N1 | O=COc1coc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 129.071 | 26.0207 | -0.4969 | 4 | 1 |
70,824 | 2.27727 | 1.68308 | 1.46168 | 1.6596 | 83.4 | -0.2155 | 0.0736 | 0.2892 | 1,065.3675 | 0.181562 | -383.181898 | -383.172894 | -383.17195 | -383.214671 | 35.225 | CC12NC3(C)C1NC23C | CC12NC3(C)C1NC23C | true | CC12CC3(C)C1CC23C | N1C2C3NC2C13 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
53,889 | 4.55807 | 0.8212 | 0.71669 | 4.5795 | 60.46 | -0.2632 | -0.0879 | 0.1753 | 1,460.9833 | 0.098294 | -511.019984 | -511.010702 | -511.009758 | -511.055374 | 31.532 | NC(=O)C(=O)COC=O | NC(=O)C(=O)COC=O | true | CCCCC(C)C(C)C | 131.087 | 26.2174 | -1.7862 | 4 | 1 | |
1,113 | 5.19895 | 1.74247 | 1.38065 | 2.5427 | 55.21 | -0.2461 | -0.0319 | 0.2142 | 848.6613 | 0.111856 | -361.774979 | -361.767214 | -361.76627 | -361.807669 | 27.115 | CC(=O)CC(N)=O | CC(=O)CC(N)=O | true | CC(C)CC(C)C | 101.105 | 24.4924 | -0.5492 | 2 | 1 | |
92,752 | 3.32711 | 1.04826 | 0.88339 | 4.4898 | 85.99 | -0.1988 | -0.0213 | 0.1775 | 1,369.4905 | 0.170683 | -403.191828 | -403.182476 | -403.181532 | -403.226224 | 34.622 | CC1CC(=CN1)C(C)=O | CC(=O)C1=CNC(C)C1 | false | CC1CCC(C(C)C)C1 | C1=CNCC1 | 125.171 | 35.9787 | 0.8411 | 2 | 1 |
103,394 | 2.45519 | 1.47124 | 1.31079 | 3.2526 | 71.29 | -0.2398 | -0.0194 | 0.2203 | 1,074.526 | 0.145823 | -439.060431 | -439.051429 | -439.050485 | -439.093996 | 33.413 | CCC1(O)C2CN2C1=O | CCC1(O)C(=O)N2CC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2CN12 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
125,644 | 3.0981 | 1.48753 | 1.0346 | 2.3342 | 82.3 | -0.217 | 0.0329 | 0.25 | 1,164.0668 | 0.162751 | -382.111442 | -382.103455 | -382.102511 | -382.143996 | 30.471 | CC1=NNC2=C1CCC2 | Cc1n[nH]c2c1CCC2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1CCC2 | 122.171 | 35.3497 | 1.20682 | 1 | 1 |
100,195 | 2.24856 | 1.2656 | 1.16155 | 3.4554 | 78.68 | -0.2519 | -0.0283 | 0.2236 | 1,228.5051 | 0.179022 | -424.213534 | -424.203203 | -424.202259 | -424.249296 | 37.096 | CCC(C)(C=O)C1CO1 | CCC(C)(C=O)C1CO1 | true | CCC(C)(CC)C1CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
93,691 | 2.92233 | 1.07226 | 0.98823 | 0.0646 | 95.53 | -0.2823 | 0.0764 | 0.3588 | 1,418.8991 | 0.253052 | -353.597915 | -353.587988 | -353.587043 | -353.631557 | 40.151 | CC1CCC(C)(C)CC1 | CC1CCC(C)(C)CC1 | true | CC1CCC(C)(C)CC1 | C1CCCCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
26,562 | 2.44231 | 1.90425 | 1.07263 | 6.801 | 69.09 | -0.2066 | -0.0216 | 0.1849 | 1,024.8999 | 0.103516 | -470.067082 | -470.059494 | -470.058549 | -470.098939 | 28.981 | NC1=C(O)C(=O)N=CN1 | Nc1[nH]cnc(=O)c1O | false | CC1CCCC(C)C1C | O=c1cc[nH]cn1 | 127.103 | 30.9349 | -0.9423 | 4 | 3 |
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