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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
66,990 | 2.55572 | 2.04586 | 1.57547 | 2.1681 | 63.45 | -0.2325 | -0.0297 | 0.2028 | 865.4275 | 0.113397 | -457.757679 | -457.750784 | -457.74984 | -457.788842 | 27.235 | OC12C3CC(OC13)C2=O | O=C1C2CC3C(O2)C13O | false | CC1C2CC3C(C2)C13C | O=C1C2CC3C(O2)C13 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
31,330 | 2.73036 | 1.33812 | 0.90319 | 6.0456 | 74.68 | -0.2283 | -0.0472 | 0.1811 | 1,220.6453 | 0.112141 | -457.788892 | -457.780728 | -457.779783 | -457.822195 | 29.033 | COC1=C(OC=C1)C=O | COc1ccoc1C=O | false | CCC1CCCC1CC | c1ccoc1 | 126.111 | 30.6475 | 1.1007 | 3 | 0 |
35,274 | 4.02372 | 0.81646 | 0.72752 | 0.6517 | 79.41 | -0.2485 | 0.0337 | 0.2823 | 1,536.4646 | 0.146195 | -401.859195 | -401.850196 | -401.849252 | -401.894005 | 32.927 | C#CC1NC1CC1CO1 | C#CC1NC1CC1CO1 | true | CCC1CC1CC1CC1 | C1NC1CC1CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
9,646 | 4.27408 | 1.20638 | 1.07722 | 4.3017 | 70.17 | -0.2927 | 0.0076 | 0.3003 | 1,140.6965 | 0.139945 | -363.865434 | -363.8565 | -363.855555 | -363.899123 | 31.554 | CCC1OC1(C)C#N | CCC1OC1(C)C#N | true | CCC1CC1(C)CC | C1CO1 | 111.144 | 29.182 | 1.07748 | 2 | 0 |
111,285 | 2.66597 | 1.19135 | 0.97034 | 1.4356 | 85.48 | -0.2286 | 0.0767 | 0.3052 | 1,335.1729 | 0.20463 | -388.266959 | -388.25715 | -388.256206 | -388.30118 | 37.762 | CCC1C2CC2(O)C1C | CCC1C(C)C2(O)CC12 | false | CCC1C(C)C2(C)CC12 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
65,022 | 2.10851 | 1.39818 | 1.06377 | 1.4257 | 68.66 | -0.2566 | -0.0453 | 0.2112 | 1,172.554 | 0.131164 | -458.95524 | -458.945555 | -458.94461 | -458.990973 | 33.429 | CC1(CO1)C(C=O)C=O | CC1(C(C=O)C=O)CO1 | false | CCC(CC)C1(C)CC1 | C1CO1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
47,127 | 3.06271 | 1.24607 | 0.90893 | 2.9461 | 82.01 | -0.2202 | -0.033 | 0.1873 | 1,228.1176 | 0.124787 | -400.772194 | -400.764066 | -400.763122 | -400.804952 | 31.002 | O=C1CCC=C(N1)C#C | C#CC1=CCCC(=O)N1 | false | CCC1CCCC(C)C1 | O=C1CCC=CN1 | 121.139 | 34.2927 | 0.4135 | 1 | 1 |
60,514 | 2.59748 | 1.27362 | 1.00347 | 3.5955 | 69.06 | -0.2668 | -0.0765 | 0.1902 | 1,175.6308 | 0.109282 | -457.70681 | -457.697861 | -457.696917 | -457.74121 | 31.941 | OC(C1CO1)C(=O)C#C | C#CC(=O)C(O)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 126.111 | 29.5868 | -1.0516 | 3 | 1 |
109,812 | 3.41977 | 0.88604 | 0.80676 | 1.7123 | 88.88 | -0.2193 | 0.0501 | 0.2693 | 1,526.6916 | 0.191193 | -367.14704 | -367.136337 | -367.135393 | -367.183364 | 38.814 | CCC1C(C)N1CC#C | C#CCN1C(C)C1CC | false | CCCC1C(C)C1CC | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
61,136 | 6.26777 | 0.59466 | 0.55433 | 0.9287 | 77.76 | -0.3088 | -0.0699 | 0.2389 | 1,809.6536 | 0.087826 | -415.596187 | -415.587009 | -415.586065 | -415.631218 | 31.186 | OC(CC#N)C#CC#N | N#CC#CC(O)CC#N | false | CCCCC(C)CCC | 120.111 | 29.6258 | -0.21204 | 3 | 1 | |
34,439 | 3.0435 | 1.74615 | 1.28097 | 5.2261 | 73.04 | -0.2385 | 0.0213 | 0.2598 | 956.9301 | 0.127811 | -396.866666 | -396.859986 | -396.859042 | -396.897659 | 26.774 | N#CC12CNC3C1NC23 | N#CC12CNC3C1NC32 | false | CCC12CCC3C1CC32 | C1NC2C3NC2C13 | 121.143 | 30.5484 | -1.17782 | 3 | 2 |
52,603 | 2.03689 | 0.89206 | 0.71302 | 1.9793 | 90.04 | -0.2418 | 0.0266 | 0.2684 | 1,707.9542 | 0.154069 | -385.840384 | -385.828561 | -385.827617 | -385.880098 | 39.772 | CC#CC(C)(O)C#CC | CC#CC(C)(O)C#CC | true | CCCC(C)(C)CCC | 122.167 | 37.5238 | 0.784 | 1 | 1 | |
124,973 | 3.19432 | 1.26722 | 0.95311 | 2.1528 | 67.71 | -0.2791 | -0.0494 | 0.2298 | 1,151.5996 | 0.099996 | -432.868508 | -432.860196 | -432.859251 | -432.902731 | 28.728 | CC1=C(CC#N)N=NO1 | Cc1onnc1CC#N | false | CCCC1CCCC1C | c1conn1 | 123.115 | 28.352 | 0.4441 | 4 | 0 |
27,453 | 2.62926 | 1.79824 | 1.22156 | 6.5774 | 67.74 | -0.2499 | -0.0958 | 0.1541 | 964.9103 | 0.090906 | -448.958071 | -448.950758 | -448.949814 | -448.989778 | 27.362 | NC1=NC(=O)N=CN=C1 | Nc1cncnc(=O)n1 | false | CC1CCCCC(C)C1 | O=c1nccncn1 | 124.103 | 30.5094 | -1.186 | 5 | 1 |
21,888 | 7.62578 | 1.28952 | 1.103 | 1.7016 | 67.18 | -0.2251 | -0.0217 | 0.2033 | 980.2014 | 0.084667 | -377.513251 | -377.506349 | -377.505404 | -377.544104 | 26.077 | OC1=NNC(=C1)C#C | C#Cc1cc(O)n[nH]1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 108.1 | 28.1875 | 0.0966 | 2 | 2 |
71,686 | 2.74662 | 2.28477 | 1.70309 | 1.1264 | 73.66 | -0.2194 | 0.067 | 0.2864 | 846.4092 | 0.150177 | -401.879726 | -401.873344 | -401.8724 | -401.909965 | 27.424 | OC12CC3C1C1CC2N31 | OC12CC3C1C1CC2N13 | false | CC12CC3C4C(CC41)C32 | C1C2C3C1N1C2CC31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
110,486 | 3.20607 | 1.43543 | 1.27388 | 1.7975 | 81.34 | -0.211 | 0.0014 | 0.2124 | 1,081.5912 | 0.172832 | -365.974092 | -365.966484 | -365.96554 | -366.006226 | 30.481 | CCC1C2C3C=CC1N23 | CCC1C2C=CC3C1N23 | false | CCC1C2CCC3C1C23 | C1=CC2C3CC1N23 | 121.183 | 36.124 | 1.0174 | 1 | 0 |
34,026 | 3.12059 | 1.29808 | 1.08161 | 2.3393 | 85.21 | -0.2346 | 0.0434 | 0.278 | 1,178.7936 | 0.172642 | -365.972937 | -365.964734 | -365.963789 | -366.005373 | 32.871 | C#CC12CCCCC1N2 | C#CC12CCCCC1N2 | true | CCC12CCCCC1C2 | C1CCC2NC2C1 | 121.183 | 36.9557 | 0.9042 | 1 | 1 |
31,521 | 3.11188 | 1.08276 | 0.85796 | 2.2814 | 80.34 | -0.1858 | 0.0471 | 0.233 | 1,394.0185 | 0.158578 | -419.260166 | -419.250218 | -419.249274 | -419.295904 | 35.341 | CCC1=NC(C)=C(O)N1 | CCc1nc(C)c(O)[nH]1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 126.159 | 34.3675 | 0.98612 | 2 | 2 |
30,752 | 2.94497 | 1.30943 | 0.95385 | 3.2217 | 72.01 | -0.1764 | 0.0534 | 0.2298 | 1,205.5295 | 0.135894 | -455.149381 | -455.139938 | -455.138993 | -455.184013 | 34.284 | COC1=C(N)C(O)=CN1 | COc1[nH]cc(O)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 128.131 | 33.4219 | 0.3111 | 3 | 3 |
114,275 | 4.26328 | 1.14245 | 1.10363 | 2.457 | 76.64 | -0.2445 | 0.0568 | 0.3013 | 1,158.0165 | 0.159829 | -422.876569 | -422.868998 | -422.868054 | -422.908579 | 30.6 | OCC1OC23CC(C2)C13 | OCC1OC23CC(C2)C13 | true | CCC1CC23CC(C2)C13 | C1OC23CC(C2)C13 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
92,696 | 2.7513 | 1.21836 | 0.89299 | 2.6047 | 81.19 | -0.2375 | 0.0221 | 0.2596 | 1,324.5062 | 0.182228 | -424.242837 | -424.233421 | -424.232477 | -424.276557 | 36.218 | CC1=CCC(O)CC1O | CC1=CCC(O)CC1O | true | CC1CCC(C)C(C)C1 | C1=CCCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
40,659 | 3.83236 | 1.20736 | 1.01898 | 0.9451 | 85.17 | -0.2292 | 0.0181 | 0.2473 | 1,213.6401 | 0.172523 | -365.971125 | -365.963481 | -365.962537 | -366.003423 | 30.603 | C1C2C=CC(C12)N1CC1 | C1=CC(N2CC2)C2CC12 | false | C1CC1C1CCC2CC21 | C1=CC(N2CC2)C2CC12 | 121.183 | 36.098 | 0.8765 | 1 | 0 |
59,623 | 2.98533 | 1.12332 | 0.93751 | 4.3609 | 76.27 | -0.2534 | 0.0328 | 0.2862 | 1,302.1195 | 0.17118 | -440.308394 | -440.299266 | -440.298322 | -440.342678 | 34.201 | CC(O)C1COC(=N)C1 | CC(O)C1COC(=N)C1 | true | CC1CCC(C(C)C)C1 | N=C1CCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
81,837 | 2.45426 | 1.59466 | 1.23555 | 4.6675 | 72.55 | -0.2304 | -0.0302 | 0.2002 | 1,065.3932 | 0.146268 | -439.048193 | -439.039492 | -439.038548 | -439.0814 | 32.699 | CC12NC1C(O)C2C=O | CC12NC1C(O)C2C=O | true | CCC1C(C)C2CC12C | C1CC2NC12 | 127.143 | 30.8895 | -1.0935 | 3 | 2 |
73,108 | 2.81763 | 1.48227 | 1.21607 | 4.4088 | 74.53 | -0.2625 | 0.0165 | 0.279 | 1,082.709 | 0.159942 | -423.074284 | -423.066297 | -423.065352 | -423.106932 | 31.041 | CC12CCC1OC(=O)C2 | CC12CCC1OC(=O)C2 | true | CC1CC2CCC2(C)C1 | O=C1CC2CCC2O1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
26,035 | 3.19992 | 1.26018 | 0.93551 | 1.6508 | 74.41 | -0.2348 | 0.0145 | 0.2493 | 1,196.7425 | 0.126296 | -396.984496 | -396.97626 | -396.975315 | -397.018614 | 29.748 | CC(C#N)C1=CN=CN1 | CC(C#N)c1cnc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 121.143 | 32.6157 | 1.03678 | 2 | 1 |
84,518 | 2.72696 | 1.827 | 1.44024 | 2.4254 | 71.97 | -0.236 | -0.0137 | 0.2223 | 941.8818 | 0.136373 | -421.771799 | -421.764515 | -421.763571 | -421.803155 | 29.38 | OC1C=CC23CCC12O3 | OC1C=CC23CCC12O3 | true | CC1CCC23CCC12C3 | C1=CC23CCC2(C1)O3 | 124.139 | 30.9278 | 0.2187 | 2 | 1 |
63,294 | 1.92349 | 1.65479 | 1.10504 | 3.3109 | 75.3 | -0.2395 | -0.0258 | 0.2137 | 1,135.8534 | 0.131672 | -421.799933 | -421.790558 | -421.789614 | -421.833872 | 35.226 | CC1(O)CC(=O)C1C#C | C#CC1C(=O)CC1(C)O | false | CCC1C(C)CC1(C)C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
113,965 | 5.35937 | 0.66799 | 0.64278 | 2.0972 | 72.75 | -0.265 | 0.0736 | 0.3386 | 1,733.221 | 0.157528 | -460.106851 | -460.097429 | -460.096484 | -460.142681 | 33.394 | OCC1OC1CC1CO1 | OCC1OC1CC1CO1 | true | CCC1CC1CC1CC1 | C1OC1CC1CO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
131,195 | 3.17802 | 1.50804 | 1.04844 | 2.7835 | 74.49 | -0.2094 | 0.0373 | 0.2468 | 1,103.3904 | 0.139331 | -418.035671 | -418.028087 | -418.027143 | -418.067545 | 29.367 | OC1=C2CCCC2=NN1 | Oc1[nH]nc2c1CCC2 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCC2 | 124.143 | 32.2775 | 0.604 | 2 | 2 |
115,056 | 2.29582 | 1.30162 | 0.90992 | 1.163 | 80.63 | -0.2408 | 0.0216 | 0.2624 | 1,329.9231 | 0.182103 | -424.217027 | -424.207428 | -424.206484 | -424.25187 | 35.076 | COC1C=CCC1CO | COC1C=CCC1CO | true | CCC1CCCC1CC | C1=CCCC1 | 128.171 | 35.1298 | 0.5698 | 2 | 1 |
77,659 | 2.19043 | 1.39611 | 1.2418 | 2.9453 | 78.64 | -0.242 | -0.0241 | 0.2179 | 1,146.8623 | 0.156889 | -423.008067 | -422.998823 | -422.997879 | -423.041842 | 33.98 | CC1C2(C)OCC12C=O | CC1C2(C=O)COC12C | false | CCC12CCC1(C)C2C | C1OC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
91,244 | 2.50236 | 1.63182 | 1.46009 | 2.968 | 74.6 | -0.2313 | -0.0116 | 0.2197 | 997.1215 | 0.160259 | -423.05063 | -423.042832 | -423.041888 | -423.082782 | 31.056 | OC1CC2CC(=O)C2C1 | O=C1CC2CC(O)CC12 | false | CC1CC2CC(C)C2C1 | O=C1CC2CCCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
72,596 | 2.24546 | 1.64187 | 1.45453 | 4.4504 | 72.51 | -0.2334 | 0.0153 | 0.2486 | 1,023.9079 | 0.146156 | -439.092735 | -439.083979 | -439.083034 | -439.125678 | 32.944 | CC12COC1(C)C(=O)N2 | CC12COC1(C)C(=O)N2 | true | CC1CC2(C)CCC12C | O=C1NC2COC12 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
3,733 | 7.04926 | 1.94697 | 1.7191 | 6.1034 | 57.79 | -0.2475 | 0.0189 | 0.2664 | 739.1833 | 0.115435 | -320.774305 | -320.767855 | -320.766911 | -320.805382 | 22.638 | CCN1C=NN=C1 | CCn1cnnc1 | false | CCC1CCCC1 | c1nnc[nH]1 | 97.121 | 25.696 | 0.298 | 3 | 0 |
118,246 | 4.89253 | 0.61927 | 0.57653 | 0.9075 | 90.64 | -0.2503 | 0.0888 | 0.3392 | 2,016.1034 | 0.227137 | -389.472237 | -389.461213 | -389.460269 | -389.509224 | 39.685 | COCC(C)CC1CC1 | COCC(C)CC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
109,445 | 2.34875 | 1.36191 | 0.95766 | 2.4074 | 79.79 | -0.2376 | -0.0242 | 0.2134 | 1,272.6187 | 0.169605 | -403.132108 | -403.122935 | -403.121991 | -403.166496 | 34.2 | CCC1C(=O)CC11CN1 | CCC1C(=O)CC12CN2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CN2)C1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
12,940 | 2.50609 | 2.19514 | 1.71392 | 3.6084 | 68.84 | -0.2393 | 0.0113 | 0.2506 | 868.7331 | 0.141729 | -363.865882 | -363.857917 | -363.856973 | -363.897854 | 29.678 | CC1C2NC(=O)C12C | CC1C2NC(=O)C12C | true | CC1CC2C(C)C12C | O=C1NC2CC12 | 111.144 | 29.2017 | 0.1408 | 1 | 1 |
31,490 | 3.20939 | 1.11786 | 0.84369 | 2.3836 | 77.49 | -0.1745 | 0.0376 | 0.2121 | 1,349.9858 | 0.148087 | -435.306124 | -435.296371 | -435.295426 | -435.341048 | 34.67 | CC1=C(N)N=C(CO)N1 | Cc1[nH]c(CO)nc1N | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 127.147 | 33.6599 | -0.20738 | 3 | 3 |
123,053 | 6.28294 | 0.50231 | 0.48269 | 0.9472 | 91.26 | -0.2495 | 0.0884 | 0.3379 | 2,357.5736 | 0.22831 | -389.474585 | -389.463946 | -389.463002 | -389.511635 | 37.969 | COCCCC1CCC1 | COCCCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
19,644 | 4.99431 | 1.69623 | 1.59951 | 2.0932 | 70.28 | -0.209 | 0.0687 | 0.2777 | 865.6929 | 0.142018 | -326.603764 | -326.596898 | -326.595954 | -326.634852 | 26.647 | CCC12C3C4C1N4C23 | CCC12C3C4C1N4C32 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
39,597 | 3.3555 | 1.50032 | 1.09846 | 1.6741 | 75.87 | -0.2473 | 0.0122 | 0.2595 | 1,088.1776 | 0.162752 | -423.028461 | -423.021547 | -423.020603 | -423.059554 | 28.434 | C1C=CC2COCOC12 | C1=CC2COCOC2C1 | false | C1CCC2CCCC2C1 | C1=CC2COCOC2C1 | 126.155 | 32.939 | 0.9354 | 2 | 0 |
39,513 | 2.29914 | 1.70906 | 1.17987 | 1.243 | 77.75 | -0.2511 | 0.0778 | 0.3289 | 1,105.9459 | 0.184777 | -424.206892 | -424.198869 | -424.197924 | -424.239365 | 31.72 | C1COCCC2OC2C1 | C1COCCC2OC2C1 | true | C1CCCC2CC2CC1 | C1COCCC2OC2C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
97,380 | 3.36087 | 0.8049 | 0.67026 | 4.384 | 71.76 | -0.2795 | -0.065 | 0.2144 | 1,611.1093 | 0.108379 | -453.938518 | -453.928586 | -453.927642 | -453.975244 | 32.456 | CN=COC(C=O)C#N | CN=COC(C#N)C=O | false | CCCCC(CC)CC | 126.115 | 30.966 | -0.24782 | 4 | 0 | |
128,294 | 2.27389 | 1.46029 | 0.90605 | 1.1493 | 81.63 | -0.1946 | 0.0172 | 0.2119 | 1,309.7294 | 0.159514 | -415.399566 | -415.389641 | -415.388697 | -415.435256 | 34.252 | CNC1=NN(C)N=C1C | CNc1nn(C)nc1C | false | CCC1CC(C)CC1C | c1cn[nH]n1 | 126.163 | 35.2867 | 0.16522 | 4 | 1 |
57,068 | 2.49706 | 1.25086 | 0.96278 | 5.377 | 75.79 | -0.2534 | 0.0293 | 0.2827 | 1,255.6752 | 0.159299 | -419.194536 | -419.184991 | -419.184047 | -419.2292 | 34.895 | NC(C#N)C1CCC1O | N#CC(N)C1CCC1O | false | CCC(C)C1CCC1C | C1CCC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
108,364 | 2.29582 | 1.47851 | 1.10768 | 2.9804 | 79.17 | -0.2245 | 0.0691 | 0.2936 | 1,189.3216 | 0.180602 | -424.177634 | -424.167977 | -424.167033 | -424.211755 | 36.327 | CC1(C)C2OCC12CO | CC1(C)C2OCC21CO | false | CCC12CCC1C2(C)C | C1OC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
24,788 | 3.80444 | 1.21765 | 0.92242 | 5.7651 | 84.62 | -0.214 | -0.0515 | 0.1625 | 1,178.4746 | 0.102625 | -395.733652 | -395.726034 | -395.72509 | -395.765862 | 28.876 | N=C1C=C(NC=N1)C#C | C#Cc1cc(=N)nc[nH]1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]cn1 | 119.127 | 32.3774 | -0.12953 | 2 | 2 |
13,921 | 3.38048 | 1.93138 | 1.54907 | 2.5089 | 68.76 | -0.2367 | -0.023 | 0.2137 | 873.0318 | 0.142605 | -363.84598 | -363.838635 | -363.837691 | -363.877734 | 27.763 | O=C1CNC11CCC1 | O=C1CNC12CCC2 | false | CC1CCC12CCC2 | O=C1CNC12CCC2 | 111.144 | 29.5917 | 0.0814 | 2 | 1 |
89,032 | 4.45936 | 0.69786 | 0.65352 | 2.2763 | 78.36 | -0.244 | 0.0341 | 0.2782 | 1,764.8841 | 0.168674 | -440.305358 | -440.294861 | -440.293916 | -440.343424 | 36.154 | CC1OC1CNC(C)=O | CC(=O)NCC1OC1C | false | CC(C)CCC1CC1C | C1CO1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
59,574 | 2.92933 | 1.22473 | 1.02415 | 1.5929 | 85.01 | -0.2391 | 0.0682 | 0.3073 | 1,285.4718 | 0.20568 | -388.263985 | -388.254792 | -388.253848 | -388.298127 | 35.141 | CC(C)C1CC2COC12 | CC(C)C1CC2COC21 | false | CC(C)C1CC2CCC21 | C1CC2OCC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
69,929 | 3.52221 | 1.61353 | 1.40501 | 3.0766 | 71.3 | -0.2319 | 0.0276 | 0.2596 | 952.7698 | 0.137867 | -417.972892 | -417.965857 | -417.964913 | -418.004078 | 27.988 | CC12NC1C1OC=NC21 | CC12NC1C1OC=NC12 | false | CC12CC1C1CCCC12 | C1=NC2C3NC3C2O1 | 124.143 | 32.4817 | -0.4738 | 3 | 1 |
60,013 | 2.60439 | 0.89611 | 0.69682 | 3.8931 | 75.79 | -0.2718 | 0.0351 | 0.3069 | 1,592.6916 | 0.16927 | -440.307697 | -440.29754 | -440.296596 | -440.343229 | 37.122 | CC(O)CC(O)CC#N | CC(O)CC(O)CC#N | true | CCCC(C)CC(C)C | 129.159 | 32.5346 | 0.03188 | 3 | 2 | |
1,009 | 9.37045 | 2.03398 | 1.67122 | 3.6066 | 62.77 | -0.2204 | -0.0156 | 0.2049 | 686.5481 | 0.080084 | -302.30389 | -302.298152 | -302.297208 | -302.333219 | 21.45 | C#CC1=NC=CN1 | C#Cc1ncc[nH]1 | false | CCC1CCCC1 | c1c[nH]cn1 | 92.101 | 26.5227 | 0.391 | 1 | 1 |
76,808 | 2.71701 | 1.55854 | 1.30442 | 1.4587 | 84.24 | -0.2285 | 0.0659 | 0.2944 | 1,075.203 | 0.182911 | -386.967194 | -386.958978 | -386.958034 | -386.999516 | 33.064 | CC1C(O)C23CC(C2)C13 | CC1C(O)C23CC(C2)C13 | true | CC1C(C)C23CC(C2)C13 | C1CC23CC(C2)C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
2,218 | 3.82361 | 2.82753 | 2.15141 | 1.8343 | 56.46 | -0.2338 | 0.059 | 0.2928 | 663.8801 | 0.124551 | -345.603646 | -345.596955 | -345.596011 | -345.633826 | 25.297 | CC12COC1C2O | CC12COC1C2O | true | CC1C2CCC12C | C1OC2CC12 | 100.117 | 23.8538 | -0.234 | 2 | 1 |
102,455 | 1.98361 | 1.40594 | 0.92077 | 2.7516 | 78.07 | -0.2451 | -0.0707 | 0.1744 | 1,322.8717 | 0.168617 | -440.321499 | -440.311004 | -440.310059 | -440.357787 | 36.51 | CCN(CC)C(=O)C=O | CCN(CC)C(=O)C=O | true | CCC(C)C(CC)CC | 129.159 | 33.992 | 0.0537 | 2 | 0 | |
37,950 | 2.88193 | 1.77004 | 1.38047 | 0.5416 | 87.41 | -0.2164 | 0.0101 | 0.2265 | 1,010.0774 | 0.185957 | -349.912499 | -349.905374 | -349.90443 | -349.943488 | 30.374 | C1C2C3CCCC=C1C23 | C1=C2CC3C(CCC1)C23 | false | C1CCC2C3CC(C1)C23 | C1=C2CC3C(CCC1)C23 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
113,118 | 2.35308 | 1.17013 | 0.8977 | 5.1772 | 79.06 | -0.3002 | -0.0122 | 0.288 | 1,326.0851 | 0.135126 | -380.88918 | -380.879875 | -380.878931 | -380.923702 | 33.173 | CCC1CC1(C#N)C#N | CCC1CC1(C#N)C#N | true | CCC1CC1(CC)CC | C1CC1 | 120.155 | 32.057 | 1.44986 | 2 | 0 |
98,775 | 4.00677 | 1.11725 | 0.97091 | 2.4606 | 73.79 | -0.234 | 0.0499 | 0.2839 | 1,245.8545 | 0.147597 | -439.081457 | -439.072782 | -439.071838 | -439.115628 | 31.078 | COC(=O)N1CC2CC12 | COC(=O)N1CC2CC21 | false | CCC(C)C1CC2CC21 | C1NC2CC12 | 127.143 | 31.006 | 0.4569 | 2 | 0 |
25,460 | 2.73698 | 1.40421 | 0.92806 | 1.604 | 69.97 | -0.2696 | -0.0904 | 0.1792 | 1,139.2021 | 0.089792 | -452.803717 | -452.796185 | -452.795241 | -452.83633 | 26.271 | O=CN1C=NC=C1C=O | O=Cc1cncn1C=O | false | CCC1CCCC1CC | c1c[nH]cn1 | 124.099 | 29.763 | -0.2661 | 4 | 0 |
26,025 | 4.31363 | 1.01122 | 0.90918 | 4.7355 | 75.43 | -0.1979 | 0.0175 | 0.2154 | 1,284.5405 | 0.136963 | -418.068635 | -418.059903 | -418.058958 | -418.104462 | 31.584 | NC(=O)CN1C=CC=C1 | NC(=O)Cn1cccc1 | false | CC(C)CC1CCCC1 | c1cc[nH]c1 | 124.143 | 33.6264 | -0.0266 | 2 | 1 |
76,444 | 2.98498 | 0.93096 | 0.87566 | 3.896 | 79.75 | -0.2391 | -0.0193 | 0.2198 | 1,427.7271 | 0.17874 | -424.22159 | -424.210896 | -424.209952 | -424.257681 | 38.219 | CC1C(O)C1(C)CC=O | CC1C(O)C1(C)CC=O | true | CCCC1(C)C(C)C1C | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
67,690 | 2.37791 | 1.93379 | 1.49982 | 3.2857 | 73.36 | -0.2358 | 0.0048 | 0.2406 | 949.8019 | 0.137077 | -417.965054 | -417.957643 | -417.956699 | -417.996743 | 28.894 | CC12C3COC1C(=N)N23 | CC12C3OCC1N2C3=N | false | CC1C2CCC3C1C23C | N=C1C2OCC3C2N13 | 124.143 | 31.4987 | -0.18103 | 2 | 1 |
65,765 | 3.5802 | 1.0209 | 0.9785 | 2.9708 | 72.55 | -0.2443 | -0.0224 | 0.222 | 1,249.3063 | 0.146526 | -439.110409 | -439.101459 | -439.100515 | -439.145267 | 31.89 | CC1(CC=O)COC=N1 | CC1(CC=O)COC=N1 | true | CCCC1(C)CCCC1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
40,989 | 3.6762 | 1.51263 | 1.44279 | 0.2538 | 87.33 | -0.2252 | 0.0901 | 0.3153 | 1,013.1981 | 0.185565 | -349.858487 | -349.851812 | -349.850868 | -349.889034 | 29.132 | C1CC23C1C1C2CCC31 | C1CC2C3C1C21CCC31 | false | C1CC2C3C1C21CCC31 | C1CC2C3C1C21CCC31 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
20,734 | 3.40496 | 2.00546 | 1.27584 | 2.1757 | 59.85 | -0.205 | 0.0416 | 0.2466 | 896.375 | 0.107026 | -415.873046 | -415.864994 | -415.86405 | -415.905176 | 29.059 | CC1=NNC(O)=C1O | Cc1n[nH]c(O)c1O | false | CC1CCC(C)C1C | c1cn[nH]c1 | 114.104 | 26.6543 | 0.12932 | 3 | 3 |
70,497 | 2.69871 | 1.53502 | 1.11524 | 4.8763 | 80.46 | -0.2505 | -0.0442 | 0.2063 | 1,093.7463 | 0.13702 | -380.879506 | -380.871543 | -380.870598 | -380.911828 | 30.526 | CC12NC1CC=C2C#N | CC12NC1CC=C2C#N | true | CCC1CCC2CC12C | C1=CC2NC2C1 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
56,173 | 3.6325 | 0.74609 | 0.72808 | 1.8163 | 75.86 | -0.2459 | 0.032 | 0.278 | 1,630.2346 | 0.168455 | -440.308078 | -440.297568 | -440.296624 | -440.345467 | 36.93 | CC1(CCC(N)=O)CO1 | CC1(CCC(N)=O)CO1 | true | CC(C)CCC1(C)CC1 | C1CO1 | 129.159 | 32.7854 | 0.0408 | 2 | 1 |
53,564 | 4.45152 | 0.7466 | 0.71615 | 0.1427 | 92.13 | -0.2397 | 0.0646 | 0.3043 | 1,685.268 | 0.182609 | -349.880249 | -349.871081 | -349.870137 | -349.916665 | 33.587 | CC#CCC1C2CC1C2 | CC#CCC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
120,861 | 4.11044 | 0.62207 | 0.57147 | 3.3514 | 77.89 | -0.2577 | 0.0804 | 0.338 | 1,990.4837 | 0.179023 | -461.308655 | -461.297928 | -461.296984 | -461.346006 | 36.361 | COCC1OC1COC | COCC1OC1COC | true | CCCC1CC1CCC | C1CO1 | 132.159 | 32.413 | 0.0466 | 3 | 0 |
61,797 | 3.34911 | 0.85506 | 0.83755 | 1.5356 | 70.78 | -0.2567 | -0.0498 | 0.2069 | 1,422.1122 | 0.145114 | -476.25768 | -476.247705 | -476.246761 | -476.293934 | 34.884 | CC(NC=O)C(O)C=O | CC(NC=O)C(O)C=O | true | CCCC(C)C(C)CC | 131.131 | 30.7325 | -1.3193 | 3 | 2 | |
11,373 | 6.22945 | 1.30595 | 1.09428 | 2.5935 | 55.61 | -0.2707 | -0.0208 | 0.2499 | 999.88 | 0.094968 | -435.775561 | -435.768227 | -435.767283 | -435.807689 | 25.613 | OCC1=NCC(=O)O1 | O=C1CN=C(CO)O1 | false | CCC1CCC(C)C1 | O=C1CN=CO1 | 115.088 | 25.4798 | -1.066 | 4 | 1 |
103,782 | 3.39738 | 1.09623 | 0.99802 | 3.4609 | 72.61 | -0.2244 | 0.0566 | 0.281 | 1,248.1585 | 0.15702 | -460.10859 | -460.099211 | -460.098267 | -460.142959 | 34.619 | OCC1(O)CC11CCO1 | OCC1(O)CC12CCO2 | false | CCC1(C)CC12CCC2 | C1CC2(CC2)O1 | 130.143 | 29.9526 | -0.7274 | 3 | 2 |
92,893 | 2.28976 | 1.72281 | 1.02428 | 2.719 | 82.59 | -0.2109 | -0.0009 | 0.2099 | 1,186.5187 | 0.171562 | -403.205892 | -403.196786 | -403.195842 | -403.239814 | 33.784 | CC1CC=CN(C)C1=O | CC1CC=CN(C)C1=O | true | CC1CCCC(C)C1C | O=C1CCC=CN1 | 125.171 | 35.691 | 0.9983 | 1 | 0 |
112,970 | 5.14155 | 0.76098 | 0.73292 | 1.6552 | 86.13 | -0.2625 | 0.0855 | 0.3479 | 1,649.1498 | 0.205493 | -388.263416 | -388.253928 | -388.252984 | -388.298288 | 35.439 | CCC1CC(C1)C1CO1 | CCC1CC(C2CO2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CO2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
61,908 | 3.49422 | 0.83218 | 0.71237 | 6.1395 | 78.06 | -0.2531 | 0.0151 | 0.2682 | 1,572.487 | 0.157657 | -419.255707 | -419.245222 | -419.244277 | -419.292467 | 35.771 | CN(CCC#N)C(C)=O | CC(=O)N(C)CCC#N | false | CCCCC(C)C(C)C | 126.159 | 33.541 | 0.37838 | 2 | 0 | |
105,890 | 2.15512 | 1.48419 | 1.30109 | 1.3351 | 71.12 | -0.227 | 0.0639 | 0.2909 | 1,109.9576 | 0.156829 | -460.09834 | -460.089069 | -460.088124 | -460.132184 | 34.419 | COC12C(O)C1OC2C | COC12C(C)OC1C2O | false | CCC12C(C)CC1C2C | C1OC2CC12 | 130.143 | 30.0818 | -0.4666 | 3 | 1 |
47,697 | 2.29509 | 1.69163 | 1.0175 | 3.9327 | 72.64 | -0.2284 | 0.0248 | 0.2532 | 1,127.6673 | 0.140275 | -451.379732 | -451.371585 | -451.370641 | -451.413189 | 30.491 | N=C1NCCNC(=O)N1 | N=C1NCCNC(=O)N1 | true | CC1CCCCC(C)C1 | N=C1NCCNC(=O)N1 | 128.135 | 32.2638 | -1.17643 | 2 | 4 |
65,417 | 3.93822 | 0.86148 | 0.78025 | 3.917 | 76.69 | -0.2779 | -0.0005 | 0.2774 | 1,440.8222 | 0.120867 | -400.706511 | -400.697018 | -400.696074 | -400.741355 | 33.821 | CC1(OC1CC#C)C#N | C#CCC1OC1(C)C#N | false | CCCC1CC1(C)CC | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
89,187 | 2.45494 | 1.57682 | 1.24778 | 4.0458 | 72.16 | -0.2379 | 0.0308 | 0.2687 | 1,062.0179 | 0.147326 | -439.093348 | -439.084743 | -439.083799 | -439.126417 | 32.559 | CC12CC(O)C1NC2=O | CC12CC(O)C1NC2=O | true | CC1CC2(C)C(C)CC12 | O=C1NC2CCC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
126,523 | 5.65011 | 0.7449 | 0.69889 | 2.9267 | 83.6 | -0.2457 | 0.0014 | 0.2472 | 1,696.1323 | 0.170289 | -403.168898 | -403.159402 | -403.158458 | -403.204136 | 34.029 | CCCC1=CC(C)=NO1 | CCCc1cc(C)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 125.171 | 35.235 | 1.93552 | 2 | 0 |
89,567 | 4.79505 | 1.05513 | 1.00713 | 1.7925 | 76.64 | -0.2202 | 0.0235 | 0.2437 | 1,236.5393 | 0.159993 | -419.194115 | -419.185974 | -419.18503 | -419.227185 | 30.599 | CN1CC2(C1)CN=CO2 | CN1CC2(CN=CO2)C1 | false | CC1CC2(CCCC2)C1 | C1=NCC2(CNC2)O1 | 126.159 | 34.672 | -0.2709 | 3 | 0 |
94,786 | 2.65175 | 1.50691 | 1.16332 | 3.5184 | 75.82 | -0.2174 | -0.0244 | 0.1929 | 1,112.0081 | 0.160576 | -419.195047 | -419.186541 | -419.185597 | -419.228372 | 32.211 | CC1NCC2(CN2)C1=O | CC1NCC2(CN2)C1=O | true | CC1CCC2(CC2)C1C | O=C1CNCC12CN2 | 126.159 | 33.2054 | -1.1108 | 3 | 2 |
50,267 | 2.7807 | 1.30604 | 1.09529 | 2.1565 | 80.87 | -0.234 | -0.027 | 0.2069 | 1,140.2549 | 0.134082 | -384.638148 | -384.629658 | -384.628713 | -384.671529 | 31.88 | O=CC1CC2CC12C#C | C#CC12CC1CC2C=O | false | CCC1CC2CC12CC | C1CC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
87,842 | 2.88388 | 1.40512 | 1.18595 | 2.2716 | 72.18 | -0.2261 | 0.0665 | 0.2926 | 1,082.6836 | 0.146613 | -439.001456 | -438.993086 | -438.992142 | -439.034033 | 32.959 | OC1CC11NC2CC12O | OC1CC12NC1CC12O | false | CC1CC12CC1CC12C | C1C2NC3(CC3)C12 | 127.143 | 29.8453 | -1.4036 | 3 | 3 |
70,687 | 2.2256 | 1.82583 | 1.21367 | 2.8222 | 78.79 | -0.2126 | -0.0105 | 0.2021 | 1,082.1865 | 0.172679 | -403.159877 | -403.151516 | -403.150572 | -403.19256 | 32.675 | CC12CC1CNCC2=O | CC12CC1CNCC2=O | true | CC1CCCC2CC12C | O=C1CNCC2CC12 | 125.171 | 34.0907 | 0.1849 | 2 | 1 |
21,912 | 3.80581 | 1.90493 | 1.2695 | 1.1864 | 61.05 | -0.2453 | -0.028 | 0.2173 | 857.4655 | 0.071814 | -397.361082 | -397.354475 | -397.353531 | -397.391829 | 24.734 | OC1=NOC=C1C#C | C#Cc1conc1O | false | CCC1CCCC1C | c1cnoc1 | 109.084 | 26.1028 | 0.3615 | 3 | 1 |
105,643 | 2.03622 | 1.54809 | 1.1689 | 4.5901 | 75.88 | -0.2301 | 0.0257 | 0.2558 | 1,148.4636 | 0.158334 | -419.191448 | -419.181768 | -419.180824 | -419.225804 | 35.309 | CNC1(CCC1O)C#N | CNC1(C#N)CCC1O | false | CCC1(CC)CCC1C | C1CCC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
121,881 | 3.58836 | 0.71848 | 0.62709 | 3.5871 | 80.1 | -0.2379 | 0.0365 | 0.2743 | 1,830.8914 | 0.191632 | -441.52509 | -441.513791 | -441.512847 | -441.562899 | 39.591 | CCCOC(C)C(N)=O | CCCOC(C)C(N)=O | true | CCCCC(C)C(C)C | 131.175 | 34.8994 | 0.2868 | 2 | 1 | |
123,312 | 6.60836 | 1.05338 | 0.9192 | 3.6399 | 84.61 | -0.2219 | -0.0012 | 0.2207 | 1,218.2407 | 0.113997 | -379.624352 | -379.616942 | -379.615998 | -379.656397 | 27.994 | C#CC1=NN2CCC2=C1 | C#Cc1cc2n(n1)CC2 | false | CCC1CC2CCC2C1 | c1cc2n(n1)CC2 | 118.139 | 33.866 | 0.4205 | 2 | 0 |
6,263 | 4.18879 | 1.1899 | 1.05175 | 4.5539 | 63.98 | -0.3125 | -0.066 | 0.2465 | 1,129.4682 | 0.116566 | -399.843389 | -399.834633 | -399.833689 | -399.877235 | 30.127 | CC(C)OC(=O)C#N | CC(C)OC(=O)C#N | true | CCC(C)CC(C)C | 113.116 | 26.841 | 0.46158 | 3 | 0 | |
107,596 | 2.68767 | 1.66315 | 1.18758 | 3.7509 | 68.39 | -0.2509 | 0.006 | 0.2569 | 1,047.2775 | 0.135981 | -458.978747 | -458.970646 | -458.969702 | -459.011423 | 30.149 | COC12CC1COC2=O | COC12CC1COC2=O | true | CCC12CC1CCC2C | O=C1OCC2CC12 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
57,870 | 2.60754 | 1.17075 | 0.87572 | 2.0778 | 75.7 | -0.2598 | -0.0223 | 0.2375 | 1,340.0684 | 0.157949 | -456.369248 | -456.359182 | -456.358237 | -456.404558 | 36.21 | CC(O)C(=N)N(C)C=O | CC(O)C(=N)N(C)C=O | true | CCC(C)C(C)C(C)C | 130.147 | 33.2345 | -0.56733 | 3 | 2 | |
127,136 | 4.11184 | 1.11034 | 0.89168 | 6.7082 | 68.3 | -0.227 | 0.0246 | 0.2515 | 1,255.978 | 0.124072 | -471.218994 | -471.210145 | -471.209201 | -471.25315 | 31.212 | CN(C)C1=NOC(=O)N1 | CN(C)c1noc(=O)[nH]1 | false | CC1CCC(C(C)C)C1 | O=c1[nH]cno1 | 129.119 | 31.4507 | -0.5711 | 4 | 1 |
9,971 | 3.24274 | 1.43601 | 1.03627 | 5.5567 | 64.57 | -0.308 | -0.0148 | 0.2932 | 1,043.904 | 0.082311 | -340.367273 | -340.359171 | -340.358226 | -340.400334 | 27.824 | C#CC(CC#N)C#N | C#CC(C#N)CC#N | false | CCCC(CC)CC | 104.112 | 28.166 | 0.67306 | 2 | 0 | |
39,356 | 2.76339 | 1.80474 | 1.28159 | 1.5553 | 81.34 | -0.2137 | 0.0129 | 0.2266 | 1,016.8719 | 0.16117 | -385.860365 | -385.853163 | -385.852219 | -385.891551 | 29.686 | C1C2CCC=C3COC123 | C1=C2COC23CC3CC1 | false | C1CC2CCC23CC3C1 | C1=C2COC23CC3CC1 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
2,814 | 4.00523 | 2.39167 | 1.65796 | 6.1718 | 55.85 | -0.3124 | -0.0116 | 0.3008 | 706.0079 | 0.079168 | -302.309526 | -302.303179 | -302.302234 | -302.339992 | 22.206 | N#CC1CC1C#N | N#CC1CC1C#N | true | CCC1CC1CC | C1CC1 | 92.101 | 22.823 | 0.66966 | 2 | 0 |
93,433 | 2.73763 | 1.33247 | 0.97668 | 3.6546 | 76.63 | -0.2459 | -0.0352 | 0.2107 | 1,216.9592 | 0.158917 | -423.089353 | -423.080664 | -423.07972 | -423.122961 | 32.635 | CC1CCC(=O)CC1=O | CC1CCC(=O)CC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCCC(=O)C1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
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