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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
101,272 | 2.55784 | 0.96132 | 0.87878 | 1.6702 | 85.07 | -0.2593 | 0.0205 | 0.2798 | 1,467.8207 | 0.179098 | -387.04288 | -387.032458 | -387.031514 | -387.078813 | 37.915 | CCC(C)C1OC1C#C | C#CC1OC1C(C)CC | false | CCC(C)C1CC1CC | C1CO1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
27,129 | 3.24763 | 1.24606 | 0.90673 | 1.7744 | 68.76 | -0.1964 | -0.0376 | 0.1588 | 1,194.0026 | 0.113002 | -453.996651 | -453.988522 | -453.987577 | -454.030673 | 29.39 | OC1=C(CC=O)NC=N1 | O=CCc1[nH]cnc1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.115 | 30.0205 | -0.1433 | 3 | 2 |
78,741 | 4.91744 | 1.14386 | 1.06383 | 3.8924 | 67.08 | -0.2449 | -0.0295 | 0.2154 | 1,098.0127 | 0.111109 | -457.687682 | -457.680229 | -457.679285 | -457.719665 | 28.351 | OC1C2C3C1OC23C=O | O=CC12OC3C(O)C1C32 | false | CCC12CC3C(C)C1C32 | C1C2OC3C1C23 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
110,763 | 2.56651 | 1.29317 | 1.09095 | 3.1562 | 70.35 | -0.229 | 0.0128 | 0.2418 | 1,157.3508 | 0.135336 | -455.093067 | -455.084201 | -455.083257 | -455.126855 | 32.992 | NC12C(CO)C1OC2=N | N=C1OC2C(CO)C12N | false | CCC1C2CC(C)C12C | N=C1OC2CC12 | 128.131 | 30.0939 | -1.31793 | 4 | 3 |
126,950 | 6.34642 | 0.81479 | 0.73035 | 4.1976 | 68.54 | -0.214 | 0.0386 | 0.2526 | 1,506.9594 | 0.124735 | -471.2477 | -471.238845 | -471.237901 | -471.282084 | 31.187 | CCNC1=NNC(=O)O1 | CCNc1n[nH]c(=O)o1 | false | CCCC1CCC(C)C1 | O=c1[nH]nco1 | 129.119 | 31.2874 | -0.2053 | 4 | 2 |
77,792 | 2.66593 | 1.45872 | 1.11511 | 2.2333 | 72.52 | -0.2579 | -0.0141 | 0.2438 | 1,071.1604 | 0.098865 | -436.609826 | -436.601856 | -436.600911 | -436.64225 | 30.454 | OC1C2C(=N)OC12C#C | C#CC12OC(=N)C1C2O | false | CCC12CC(C)C1C2C | N=C1OC2CC12 | 123.111 | 29.8725 | -0.64343 | 3 | 2 |
14,194 | 3.71599 | 2.21986 | 2.09122 | 1.5093 | 70.42 | -0.2362 | 0.0952 | 0.3313 | 763.1399 | 0.155573 | -347.772533 | -347.76626 | -347.765316 | -347.802419 | 26.314 | CC12CC3CC1C3O2 | CC12CC3CC1C3O2 | true | CC12CC3CC1C3C2 | C1C2CC3C1OC23 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
28,166 | 5.05297 | 1.2758 | 1.03166 | 1.6848 | 78.06 | -0.2021 | -0.0103 | 0.1917 | 1,128.6424 | 0.125727 | -400.79054 | -400.783207 | -400.782263 | -400.822441 | 27.876 | CC1=NC2=C(CC=C2)O1 | Cc1nc2c(o1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2ncoc2C1 | 121.139 | 33.978 | 1.55232 | 2 | 0 |
101,172 | 2.28505 | 1.17695 | 0.93761 | 1.2357 | 82.53 | -0.2403 | 0.0702 | 0.3105 | 1,384.382 | 0.202739 | -425.400266 | -425.389134 | -425.38819 | -425.437151 | 39.854 | COC(C)C1C(C)C1O | COC(C)C1C(C)C1O | true | CCC(C)C1C(C)C1C | C1CC1 | 130.187 | 35.1318 | 0.6481 | 2 | 1 |
550 | 17.20216 | 1.14331 | 1.10143 | 0.0002 | 53.58 | -0.2614 | 0.0773 | 0.3388 | 1,019.4799 | 0.141711 | -308.757991 | -308.749984 | -308.74904 | -308.79022 | 26.875 | OCCCCO | OCCCCO | true | CCCCCC | 90.122 | 23.4056 | -0.2488 | 2 | 2 | |
100,208 | 2.65133 | 1.12216 | 0.96569 | 3.0265 | 77.31 | -0.2765 | 0.0229 | 0.2994 | 1,273.6285 | 0.144508 | -401.927608 | -401.917368 | -401.916424 | -401.962651 | 37.012 | CC(CO)(CC#C)C#N | C#CCC(C)(C#N)CO | false | CCCC(C)(CC)CC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
45,830 | 2.70215 | 1.92801 | 1.2825 | 2.9786 | 62.47 | -0.2712 | -0.0475 | 0.2237 | 929.0126 | 0.102557 | -473.832158 | -473.825324 | -473.82438 | -473.864096 | 25.202 | O=C1OC=NC2COC12 | O=C1OC=NC2COC12 | true | CC1CCCC2CCC12 | O=C1OC=NC2COC12 | 127.099 | 28.112 | -0.6611 | 4 | 0 |
26,466 | 3.35299 | 1.35579 | 1.23067 | 3.5775 | 81.93 | -0.2133 | 0.044 | 0.2572 | 1,103.5529 | 0.160494 | -382.083119 | -382.074797 | -382.073853 | -382.116197 | 31.589 | CC1(C)CN2C=CN=C12 | CC1(C)Cn2ccnc21 | false | CC1(C)CC2CCCC21 | c1cn2c(n1)CC2 | 122.171 | 35.253 | 1.1743 | 2 | 0 |
72,268 | 2.73262 | 1.89223 | 1.67654 | 2.1274 | 73.74 | -0.2235 | 0.077 | 0.3005 | 915.9437 | 0.160782 | -422.993603 | -422.986563 | -422.985619 | -423.024519 | 29.227 | CC12OC3COC1CC23 | CC12OC3COC1CC32 | false | CC12CC3CCC1CC32 | C1OC2CC3C1OC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
1,617 | 4.03849 | 1.83698 | 1.5938 | 1.3225 | 65.73 | -0.2636 | 0.0312 | 0.2948 | 851.9154 | 0.145386 | -309.686862 | -309.678138 | -309.677194 | -309.719333 | 31.694 | CC(C)C(O)C#C | C#CC(O)C(C)C | false | CCC(C)C(C)C | 98.145 | 29.6778 | 0.6365 | 1 | 1 | |
61,442 | 3.3847 | 0.8551 | 0.7632 | 3.7068 | 79.9 | -0.236 | -0.0063 | 0.2297 | 1,560.901 | 0.179629 | -424.232321 | -424.221895 | -424.220951 | -424.268861 | 37.354 | CC(=O)CC(O)C1CC1 | CC(=O)CC(O)C1CC1 | true | CC(C)CC(C)C1CC1 | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
1,342 | 4.12925 | 1.91362 | 1.77573 | 0.8854 | 61.08 | -0.2352 | 0.08 | 0.3153 | 806.1761 | 0.145684 | -346.825562 | -346.817332 | -346.816388 | -346.857503 | 29.989 | COC1CC1(C)O | COC1CC1(C)O | true | CCC1CC1(C)C | C1CC1 | 102.133 | 26.0378 | 0.1561 | 2 | 1 |
78,714 | 4.36911 | 1.16256 | 1.04679 | 4.6441 | 81.84 | -0.2676 | 0.0216 | 0.2891 | 1,169.1909 | 0.148812 | -364.784993 | -364.777376 | -364.776432 | -364.816871 | 30.054 | CC1C2C3C1CC23C#N | CC1C2CC3(C#N)C1C23 | false | CCC12CC3C(C)C1C32 | C1C2CC3C1C23 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
86,462 | 1.59321 | 1.57701 | 0.84532 | 1.4601 | 89.21 | -0.2571 | 0.0781 | 0.3352 | 1,456.5976 | 0.229582 | -389.526178 | -389.516329 | -389.515385 | -389.560102 | 38.755 | CC1CC(C)CC(O)C1 | CC1CC(C)CC(O)C1 | true | CC1CC(C)CC(C)C1 | C1CCCCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
8,113 | 3.07633 | 1.88626 | 1.46599 | 1.9597 | 67.73 | -0.2357 | 0.0647 | 0.3004 | 916.0931 | 0.152422 | -384.901452 | -384.893111 | -384.892167 | -384.933476 | 31.874 | CC1CC2(O)C(O)C12 | CC1CC2(O)C(O)C12 | true | CC1CC2(C)C(C)C12 | C1CC2CC12 | 114.144 | 28.2276 | -0.252 | 2 | 2 |
28,990 | 3.11814 | 1.54785 | 1.03438 | 1.2429 | 82.12 | -0.2306 | -0.0463 | 0.1844 | 1,070.8386 | 0.101976 | -399.579532 | -399.572216 | -399.571271 | -399.611169 | 28.489 | OC1=CC=CN=C1C#C | C#Cc1ncccc1O | false | CCC1CCCCC1C | c1ccncc1 | 119.123 | 33.8368 | 0.7685 | 2 | 1 |
20,188 | 3.42015 | 2.72079 | 2.06166 | 1.6854 | 62.29 | -0.2369 | 0.0834 | 0.3203 | 703.7231 | 0.133679 | -383.695614 | -383.689892 | -383.688948 | -383.725213 | 23.532 | C1C2C3OCOC1C23 | C1OC2CC3C(O1)C23 | false | C1CC2CC3C(C1)C23 | C1OC2CC3C(O1)C23 | 112.128 | 26.21 | 0.3776 | 2 | 0 |
129,848 | 3.27351 | 1.40623 | 0.98385 | 2.0695 | 69.76 | -0.2067 | -0.0314 | 0.1752 | 1,099.7561 | 0.103258 | -470.06221 | -470.054566 | -470.053621 | -470.094056 | 29.614 | NC1=CC(O)=NNC1=O | Nc1cc(O)n[nH]c1=O | false | CC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 127.103 | 30.9349 | -0.9423 | 4 | 3 |
104,798 | 2.66471 | 1.34648 | 1.11626 | 2.5256 | 74.67 | -0.2319 | 0.0613 | 0.2931 | 1,153.3836 | 0.171216 | -440.224793 | -440.215932 | -440.214988 | -440.258071 | 34.196 | OCC1(CO)CC2NC12 | OCC1(CO)CC2NC21 | false | CCC1(CC)CC2CC21 | C1CC2NC12 | 129.159 | 31.9333 | -1.2985 | 3 | 3 |
127,494 | 3.82703 | 1.14601 | 0.89179 | 3.735 | 82.24 | -0.2344 | -0.0123 | 0.2221 | 1,272.8683 | 0.123613 | -396.933911 | -396.924812 | -396.923867 | -396.969808 | 31.776 | CN1N=C(N=C1C)C#C | C#Cc1nc(C)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1nc[nH]n1 | 121.143 | 33.675 | 0.10482 | 3 | 0 |
88,850 | 3.44271 | 1.22612 | 1.05911 | 1.8285 | 72.63 | -0.252 | 0.0171 | 0.2691 | 1,167.8441 | 0.148149 | -439.075128 | -439.066783 | -439.065839 | -439.109103 | 30.183 | CC1OC1C1COC=N1 | CC1OC1C1COC=N1 | true | CC1CC1C1CCCC1 | C1=NC(C2CO2)CO1 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
117,204 | 3.34366 | 1.02485 | 0.89689 | 2.222 | 77.01 | -0.2516 | 0.0048 | 0.2563 | 1,383.7747 | 0.169759 | -440.30538 | -440.295547 | -440.294603 | -440.340683 | 35.437 | CCOC(=O)C1(C)CN1 | CCOC(=O)C1(C)CN1 | true | CCCC(C)C1(C)CC1 | C1CN1 | 129.159 | 33.0407 | -0.0886 | 3 | 1 |
127,461 | 3.56844 | 1.06372 | 0.84442 | 1.7498 | 72.75 | -0.2119 | 0.0369 | 0.2487 | 1,334.2903 | 0.135498 | -455.155491 | -455.145971 | -455.145027 | -455.191018 | 33.193 | CN1N=C(CO)C=C1O | Cn1nc(CO)cc1O | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 128.131 | 30.7956 | -0.382 | 4 | 2 |
38,403 | 4.17347 | 1.31006 | 1.2026 | 2.7817 | 79.22 | -0.2225 | 0.0828 | 0.3052 | 1,071.7554 | 0.161285 | -381.968971 | -381.961794 | -381.96085 | -382.000455 | 29.422 | C1C2NC2C11CC2NC12 | C1C2NC2C12CC1NC12 | false | C1C2CC3(CC4CC43)C12 | C1C2NC2C12CC1NC12 | 122.171 | 33.0904 | -0.539 | 2 | 2 |
8,666 | 2.31606 | 1.76452 | 1.55032 | 3.3863 | 61.98 | -0.2547 | -0.0659 | 0.1888 | 938.4677 | 0.12536 | -420.888171 | -420.878643 | -420.877699 | -420.922865 | 32.495 | CCC(O)(C=O)C=O | CCC(O)(C=O)C=O | true | CCC(C)(CC)CC | 116.116 | 27.3688 | -0.4747 | 3 | 1 | |
26,228 | 3.36986 | 1.0123 | 0.93777 | 2.4865 | 78.49 | -0.193 | 0.0487 | 0.2417 | 1,341.2797 | 0.159309 | -419.253353 | -419.243945 | -419.243001 | -419.288065 | 34.721 | CC(C)C1=NC=C(O)N1 | CC(C)c1ncc(O)[nH]1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 126.159 | 34.3415 | 1.2387 | 2 | 2 |
106,780 | 2.11149 | 1.57461 | 1.15747 | 1.8071 | 79.6 | -0.2256 | 0.0832 | 0.3087 | 1,187.5017 | 0.179461 | -424.184067 | -424.174183 | -424.173239 | -424.218522 | 36.502 | COC12CC1(C)OC2C | COC12CC1(C)OC2C | true | CCC12CC1(C)CC2C | C1OC2CC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
119,850 | 4.52742 | 0.8959 | 0.79249 | 1.7914 | 78.1 | -0.2341 | 0.0109 | 0.2449 | 1,467.0983 | 0.158549 | -422.999772 | -422.991151 | -422.990207 | -423.033677 | 31.648 | COCC1=CCC2OC12 | COCC1=CCC2OC12 | true | CCCC1CCC2CC12 | C1=CC2OC2C1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
49,141 | 4.13804 | 0.95516 | 0.8687 | 2.8574 | 76.7 | -0.2619 | -0.0722 | 0.1897 | 1,302.5886 | 0.110709 | -420.596995 | -420.588572 | -420.587627 | -420.63082 | 30.097 | O=CC1=CC(OC1)C#C | C#CC1C=C(C=O)CO1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 122.123 | 32.72 | 0.1437 | 2 | 0 |
63,001 | 2.37313 | 1.71458 | 1.49141 | 1.4486 | 83.93 | -0.2251 | 0.085 | 0.3101 | 1,042.5357 | 0.195116 | -367.176955 | -367.168754 | -367.16781 | -367.208823 | 34.054 | CC1(C)C2CC2N2CC12 | CC1(C)C2CC2N2CC21 | false | CC1(C)C2CC2C2CC21 | C1C2CC2N2CC12 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
122,206 | 2.31133 | 1.09124 | 0.86809 | 2.0382 | 82.52 | -0.2534 | 0.0771 | 0.3305 | 1,451.2836 | 0.203967 | -425.405123 | -425.39473 | -425.393786 | -425.441103 | 38.49 | CCC1(CC1)OCCO | CCC1(OCCO)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
74,332 | 4.0066 | 0.95943 | 0.81222 | 1.0033 | 90.64 | -0.2238 | 0.0306 | 0.2544 | 1,478.619 | 0.194624 | -367.200937 | -367.191949 | -367.191004 | -367.234938 | 34.192 | CC1=CC(CC1)N1CC1 | CC1=CC(N2CC2)CC1 | false | CC1CCC(C2CC2)C1 | C1=CC(N2CC2)CC1 | 123.199 | 38.352 | 1.4107 | 1 | 0 |
130,646 | 5.07404 | 1.34451 | 1.07005 | 2.1164 | 69.32 | -0.2247 | -0.0155 | 0.2093 | 1,029.5713 | 0.104484 | -432.920711 | -432.91405 | -432.913106 | -432.95194 | 25.518 | O=C1CN2N=CC=C2N1 | O=C1Cn2nccc2N1 | false | CC1CC2CCCC2C1 | O=C1Cn2nccc2N1 | 123.115 | 30.8567 | -0.1648 | 3 | 1 |
98,669 | 4.83694 | 0.77963 | 0.75753 | 1.5129 | 80.77 | -0.265 | 0.0128 | 0.2778 | 1,609.7969 | 0.181505 | -424.258395 | -424.24847 | -424.247526 | -424.295042 | 35.267 | COC(=O)C1CC(C)C1 | COC(=O)C1CC(C)C1 | true | CCC(C)C1CC(C)C1 | C1CCC1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
131,625 | 1.99251 | 1.74602 | 0.9454 | 4.8737 | 63.75 | -0.2636 | -0.0666 | 0.197 | 1,129.7747 | 0.087107 | -489.857836 | -489.849546 | -489.848601 | -489.891361 | 28.67 | OCC1=C(C=O)N=NO1 | O=Cc1nnoc1CO | false | CCC1CCCC1CC | c1conn1 | 128.087 | 25.6083 | -0.6256 | 5 | 1 |
12,817 | 3.32352 | 2.10937 | 1.64289 | 0.4302 | 67.6 | -0.226 | 0.0838 | 0.3098 | 850.3884 | 0.154001 | -384.917317 | -384.909969 | -384.909025 | -384.948516 | 28.755 | CC12CC1OCCO2 | CC12CC1OCCO2 | true | CC12CCCCC1C2 | C1COC2CC2O1 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
76,826 | 2.80585 | 1.56974 | 1.27177 | 1.6367 | 77.41 | -0.2377 | 0.0016 | 0.2393 | 1,053.6944 | 0.159488 | -422.995235 | -422.987041 | -422.986096 | -423.027702 | 31.761 | CC1C(O)C2OCC=C12 | CC1C2=CCOC2C1O | false | CC1C(C)C2CCCC12 | C1=C2CCC2OC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
132,906 | 3.11792 | 1.36545 | 0.9552 | 4.3362 | 68.76 | -0.239 | -0.0557 | 0.1833 | 1,131.8964 | 0.099983 | -481.855081 | -481.84743 | -481.846485 | -481.887393 | 28.403 | CC1=COC(=O)C=C1F | Cc1coc(=O)cc1F | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 128.102 | 29.673 | 1.08732 | 2 | 0 |
50,530 | 2.25533 | 1.39593 | 0.95805 | 3.4213 | 80.48 | -0.2345 | -0.0131 | 0.2214 | 1,262.3252 | 0.170302 | -403.110436 | -403.101591 | -403.100647 | -403.144941 | 32.552 | O=CC1CCC1N1CC1 | O=CC1CCC1N1CC1 | true | CCC1CCC1C1CC1 | C1CC(N2CC2)C1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
75,571 | 2.42003 | 1.66097 | 1.0918 | 2.496 | 82.38 | -0.2336 | 0.0137 | 0.2473 | 1,149.3838 | 0.172579 | -403.120496 | -403.112245 | -403.111301 | -403.153416 | 31.937 | CC1=CCOCC2NC12 | CC1=CCOCC2NC12 | true | CC1CCCCC2CC12 | C1=CC2NC2COC1 | 125.171 | 35.2877 | 0.3033 | 2 | 1 |
22,357 | 3.09661 | 1.04799 | 0.87666 | 1.0093 | 85.47 | -0.236 | 0.0146 | 0.2505 | 1,397.5279 | 0.19352 | -404.336631 | -404.327022 | -404.326078 | -404.370939 | 36.841 | CC1CC(CC1C)=NO | CC1CC(=NO)CC1C | false | CCC1CC(C)C(C)C1 | N=C1CCCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
59,553 | 2.51857 | 1.3608 | 1.04026 | 2.9371 | 78.5 | -0.2427 | 0.0682 | 0.3109 | 1,232.2606 | 0.180212 | -424.197063 | -424.187466 | -424.186521 | -424.231135 | 36.358 | CC(O)C1CC2OC12C | CC(O)C1CC2OC21C | false | CC(C)C1CC2CC21C | C1CC2OC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
24,995 | 4.77972 | 1.27466 | 1.02428 | 4.2516 | 63.4 | -0.2329 | 0.0178 | 0.2507 | 1,078.1433 | 0.103623 | -473.84793 | -473.841101 | -473.840157 | -473.879507 | 25.48 | O=C1OC2=C(CNC2)O1 | O=c1oc2c(o1)CNC2 | false | CC1CC2CCCC2C1 | O=c1oc2c(o1)CNC2 | 127.099 | 27.7877 | -0.164 | 4 | 1 |
103,909 | 2.54191 | 1.11582 | 0.96164 | 4.2255 | 78.36 | -0.2486 | 0.0311 | 0.2797 | 1,336.9511 | 0.167746 | -440.251824 | -440.241622 | -440.240677 | -440.287381 | 36.322 | COC1(C)CC1OC=N | COC1(C)CC1OC=N | true | CCCC1CC1(C)CC | C1CC1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
26,379 | 3.92573 | 0.90181 | 0.82201 | 1.7172 | 89.58 | -0.1935 | 0.048 | 0.2414 | 1,498.9844 | 0.194984 | -367.263212 | -367.253718 | -367.252774 | -367.2982 | 35.915 | CC(C)CC1=CC=CN1 | CC(C)Cc1ccc[nH]1 | false | CC(C)CC1CCCC1 | c1cc[nH]c1 | 123.199 | 39.3347 | 2.2132 | 0 | 1 |
125,260 | 3.10638 | 1.39808 | 0.96984 | 2.4965 | 72.08 | -0.2222 | -0.0541 | 0.1681 | 1,140.4216 | 0.113867 | -454.002347 | -453.994509 | -453.993564 | -454.034646 | 29.686 | CC1=CC(O)=NNC1=O | Cc1cc(O)n[nH]c1=O | false | CC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 126.115 | 31.2595 | -0.21608 | 3 | 2 |
124,831 | 4.38974 | 0.92552 | 0.79672 | 4.765 | 70.02 | -0.2846 | -0.0374 | 0.2472 | 1,397.7385 | 0.135095 | -455.109282 | -455.100665 | -455.099721 | -455.143413 | 31.283 | CC(O)CC1=NON=C1 | CC(O)Cc1cnon1 | false | CC(C)CC1CCCC1 | c1cnon1 | 128.131 | 29.6828 | -0.0071 | 4 | 1 |
106,744 | 2.1718 | 1.54721 | 1.08397 | 3.6858 | 80.26 | -0.2375 | 0.0141 | 0.2515 | 1,200.0485 | 0.169973 | -403.159793 | -403.150507 | -403.149563 | -403.19377 | 34.866 | CCC12CC1(C)NC2=O | CCC12CC1(C)NC2=O | true | CCC12CC1(C)CC2C | O=C1NC2CC12 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
47,109 | 2.54948 | 1.76218 | 1.25887 | 4.3043 | 73.44 | -0.2607 | 0.0141 | 0.2749 | 1,030.8816 | 0.162845 | -423.095122 | -423.087711 | -423.086766 | -423.127895 | 28.593 | O=C1OCC2CCCC12 | O=C1OCC2CCCC12 | true | CC1CCC2CCCC12 | O=C1OCC2CCCC12 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
9,402 | 6.35697 | 0.73942 | 0.69538 | 2.2294 | 73.42 | -0.2721 | -0.0363 | 0.2358 | 1,635.7153 | 0.174455 | -386.159165 | -386.149402 | -386.148458 | -386.194476 | 34.192 | CCCCC(O)C=O | CCCCC(O)C=O | true | CCCCC(C)CC | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
77,752 | 1.92684 | 1.59526 | 1.41436 | 4.0908 | 79.34 | -0.2371 | -0.0047 | 0.2324 | 1,109.8587 | 0.16893 | -403.145543 | -403.136018 | -403.135074 | -403.17932 | 35.413 | CC1N2C(=O)C(C)C12C | CC1C(=O)N2C(C)C12C | false | CC1C(C)C2(C)C(C)C12 | O=C1CC2CN12 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
4,663 | 5.24318 | 1.40405 | 1.1152 | 6.9586 | 68.25 | -0.2377 | -0.0326 | 0.2051 | 1,011.7127 | 0.107961 | -378.781205 | -378.773873 | -378.772929 | -378.813141 | 26.094 | CC1=NC(C=O)=CN1 | Cc1nc(C=O)c[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 110.116 | 28.7122 | 0.53062 | 2 | 1 |
84,990 | 2.32661 | 1.43009 | 1.17913 | 3.6416 | 82.21 | -0.2345 | 0.0399 | 0.2744 | 1,193.2165 | 0.19415 | -404.415469 | -404.405748 | -404.404804 | -404.449642 | 37.015 | CC1CC(C)(C)C(=O)N1 | CC1CC(C)(C)C(=O)N1 | true | CC1CC(C)C(C)(C)C1 | O=C1CCCN1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
115,851 | 2.8117 | 1.30297 | 1.15781 | 1.7851 | 74.77 | -0.2258 | 0.0785 | 0.3043 | 1,149.2543 | 0.171802 | -440.246984 | -440.23843 | -440.237486 | -440.280009 | 32.733 | CN1C2COC(CO)C12 | CN1C2COC(CO)C21 | false | CCC1CCC2C(C)C12 | C1OCC2NC12 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
1,127 | 4.5272 | 1.62205 | 1.39604 | 3.5646 | 61.19 | -0.2379 | -0.0081 | 0.2299 | 917.6721 | 0.145363 | -346.87926 | -346.870545 | -346.869601 | -346.912809 | 30.598 | CC(O)CC(C)=O | CC(=O)CC(C)O | false | CC(C)CC(C)C | 102.133 | 26.9788 | 0.3463 | 2 | 1 | |
57,587 | 2.00585 | 1.61745 | 1.18504 | 2.6336 | 64.7 | -0.2769 | -0.1161 | 0.1608 | 1,057.6602 | 0.096231 | -473.842611 | -473.833031 | -473.832087 | -473.877527 | 32.918 | CC(O)(C=O)C(=O)C#N | CC(O)(C=O)C(=O)C#N | true | CCC(C)C(C)(C)CC | 127.099 | 27.3078 | -0.97102 | 4 | 1 | |
52,438 | 10.4959 | 0.42399 | 0.4117 | 2.9651 | 74.96 | -0.2658 | -0.0363 | 0.2295 | 2,450.4399 | 0.144347 | -439.095778 | -439.085338 | -439.084394 | -439.133497 | 34.104 | O=CCOCCCC#N | N#CCCCOCC=O | false | CCCCCCCCC | 127.143 | 31.73 | 0.50568 | 3 | 0 | |
61,221 | 3.19448 | 0.9129 | 0.88669 | 5.1876 | 79.61 | -0.2807 | 0.032 | 0.3127 | 1,408.6333 | 0.169159 | -403.151708 | -403.141737 | -403.140793 | -403.186806 | 36.611 | CC1(CC1)C(O)CC#N | CC1(C(O)CC#N)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
29,518 | 3.22625 | 1.60564 | 1.09058 | 1.0792 | 67.48 | -0.1825 | 0.0246 | 0.2071 | 1,052.0123 | 0.113111 | -457.750593 | -457.743045 | -457.742101 | -457.782707 | 27.945 | CC1=COC2=C1OCO2 | Cc1coc2c1OCO2 | false | CC1CCC2CCCC12 | c1cc2c(o1)OCO2 | 126.111 | 29.568 | 1.31672 | 3 | 0 |
31,776 | 3.33493 | 1.20492 | 0.89506 | 3.8024 | 71.1 | -0.1922 | 0.0529 | 0.2451 | 1,244.7596 | 0.13583 | -455.174842 | -455.165369 | -455.164425 | -455.210515 | 32.863 | CN1C(CO)=CN=C1O | Cn1c(CO)cnc1O | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 128.131 | 30.7956 | -0.382 | 4 | 2 |
41,821 | 2.29863 | 1.94226 | 1.47321 | 2.3318 | 76.88 | -0.2296 | 0.0716 | 0.3012 | 993.1492 | 0.18674 | -424.235099 | -424.227796 | -424.226852 | -424.266594 | 29.821 | C1OC2CC1CCOC2 | C1CC2COC(CO1)C2 | false | C1CCC2CCC(C1)C2 | C1CC2COC(CO1)C2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
29,350 | 2.01132 | 1.88854 | 0.97766 | 2.7072 | 82.83 | -0.1683 | 0.0293 | 0.1976 | 1,150.5166 | 0.124681 | -396.929766 | -396.920518 | -396.919573 | -396.963067 | 35 | NC1=CNC(N)=C1C#C | C#Cc1c(N)c[nH]c1N | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 121.143 | 37.5525 | 0.1604 | 2 | 3 |
126,129 | 4.6403 | 0.98672 | 0.82185 | 1.6137 | 68.06 | -0.2776 | -0.0829 | 0.1947 | 1,334.0959 | 0.111335 | -453.926717 | -453.918389 | -453.917444 | -453.960877 | 28.925 | CCC(=O)C1=NON=C1 | CCC(=O)c1cnon1 | false | CCC(C)C1CCCC1 | c1cnon1 | 126.115 | 28.9195 | 0.6623 | 4 | 0 |
89,225 | 2.81188 | 1.68341 | 1.2952 | 1.3228 | 81.68 | -0.2204 | 0.0919 | 0.3123 | 1,067.0858 | 0.183194 | -387.074814 | -387.066813 | -387.065869 | -387.106685 | 32.574 | CC1OC2(C)C3CC1C23 | CC1OC2(C)C3CC1C32 | false | CC1CC2(C)C3CC1C32 | C1OC2C3CC1C32 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
109,053 | 3.41376 | 1.20834 | 1.06999 | 1.7147 | 80.76 | -0.2268 | 0.0239 | 0.2507 | 1,221.8968 | 0.172294 | -403.15903 | -403.150566 | -403.149622 | -403.192476 | 32.07 | CCC1=NC2CC2CO1 | CCC1=NC2CC2CO1 | true | CCC1CCC2CC2C1 | C1=NC2CC2CO1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
23,069 | 4.65331 | 1.13856 | 1.07125 | 2.2228 | 73.28 | -0.2303 | 0.0153 | 0.2457 | 1,141.2159 | 0.122581 | -437.769638 | -437.761778 | -437.760833 | -437.801801 | 30.386 | CC12OC3C1C2C3=NO | CC12OC3C(=NO)C1C32 | false | CCC1C2CC3(C)C1C23 | N=C1C2OC3C1C23 | 125.127 | 29.4795 | 0.2337 | 3 | 1 |
81,682 | 2.2574 | 1.66087 | 1.44493 | 1.5095 | 76.79 | -0.2358 | 0.0704 | 0.3062 | 1,042.1036 | 0.184534 | -424.217029 | -424.208873 | -424.207929 | -424.249359 | 32.745 | CC1C2CC(O)CC1O2 | CC1C2CC(O)CC1O2 | true | CC1CC2CC(C1)C2C | C1CC2CC(C1)O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
64,932 | 4.42078 | 0.69 | 0.64893 | 2.6157 | 84.58 | -0.2407 | 0.0201 | 0.2608 | 1,749.1403 | 0.146128 | -401.864628 | -401.855329 | -401.854385 | -401.90041 | 33.286 | CC1(CN1)C#CC1CO1 | CC1(C#CC2CO2)CN1 | false | CC1(CCC2CC2)CC1 | C(#CC1CO1)C1CN1 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
46,794 | 2.60632 | 1.66259 | 1.31335 | 2.4245 | 77.9 | -0.211 | -0.0154 | 0.1957 | 1,033.162 | 0.174026 | -403.150555 | -403.142964 | -403.14202 | -403.18256 | 30.643 | O=C1CNC2CC(C2)C1 | O=C1CNC2CC(C1)C2 | false | CC1CCC2CC(C1)C2 | O=C1CNC2CC(C1)C2 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
17,874 | 3.27865 | 2.11756 | 1.97009 | 3.2898 | 63.92 | -0.2245 | -0.0205 | 0.204 | 769.042 | 0.132419 | -383.734168 | -383.727729 | -383.726785 | -383.764617 | 25.203 | O=C1C2CC1OCC2 | O=C1C2CCOC1C2 | false | CC1C2CCCC1C2 | O=C1C2CCOC1C2 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
55 | 4.69474 | 4.66938 | 4.47909 | 1.384 | 49.04 | -0.2601 | 0.0664 | 0.3265 | 449.0573 | 0.134977 | -233.560626 | -233.553779 | -233.552834 | -233.589759 | 25.128 | CC(C)(C)O | CC(C)(C)O | true | CC(C)(C)C | 74.123 | 21.9718 | 0.7772 | 1 | 1 | |
10,579 | 2.70803 | 1.97733 | 1.37807 | 4.5939 | 64.63 | -0.2862 | -0.0318 | 0.2544 | 892.5884 | 0.094628 | -357.625179 | -357.617403 | -357.616458 | -357.657255 | 27.423 | CN1CC1(C#N)C#N | CN1CC1(C#N)C#N | true | CCC1(CC)CC1C | C1CN1 | 107.116 | 26.587 | -0.28224 | 3 | 0 |
94,714 | 3.13612 | 1.17938 | 1.01641 | 1.2172 | 85.13 | -0.245 | 0.0805 | 0.3255 | 1,283.652 | 0.20688 | -388.300548 | -388.291667 | -388.290723 | -388.33342 | 35.942 | CC1CCC2(O)CC2C1 | CC1CCC2(O)CC2C1 | true | CC1CCC2(C)CC2C1 | C1CCC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
130,237 | 3.18563 | 1.43592 | 0.99075 | 4.8011 | 71.18 | -0.2132 | -0.0506 | 0.1626 | 1,102.2746 | 0.101383 | -469.991518 | -469.983713 | -469.982769 | -470.023662 | 30.181 | NC1=NOC(=N)C=C1O | N=c1cc(O)c(N)no1 | false | CC1CCC(C)C(C)C1 | N=c1cccno1 | 127.103 | 28.4349 | -0.55813 | 5 | 3 |
105,537 | 2.26127 | 1.44123 | 1.10785 | 1.147 | 78.49 | -0.2479 | 0.0756 | 0.3235 | 1,201.8375 | 0.181471 | -424.173287 | -424.163917 | -424.162973 | -424.208396 | 34.278 | COC1(COC1)C1CC1 | COC1(C2CC2)COC1 | false | CCC1(C2CC2)CCC1 | C1CC1C1COC1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
102,502 | 1.8616 | 1.21256 | 0.81997 | 0.6461 | 94.82 | -0.2567 | 0.0548 | 0.3115 | 1,529.4295 | 0.226359 | -352.334538 | -352.323089 | -352.322145 | -352.370931 | 42.536 | CCC(CC)C(C)C#C | C#CC(C)C(CC)CC | false | CCC(C)C(CC)CC | 124.227 | 42.069 | 2.6919 | 0 | 0 | |
37,328 | 2.42581 | 2.38261 | 1.52771 | 4.3921 | 66.81 | -0.2514 | 0.0553 | 0.3067 | 867.7196 | 0.126479 | -437.811155 | -437.80485 | -437.803906 | -437.841655 | 25.949 | N1C2C1C1OC1C1OC21 | N1C2C1C1OC1C1OC21 | true | C1C2C3CC3C3CC3C12 | N1C2C1C1OC1C1OC21 | 125.127 | 28.0337 | -1.1248 | 3 | 1 |
57,252 | 2.11446 | 1.56284 | 1.21753 | 1.8489 | 83.42 | -0.2535 | 0.055 | 0.3085 | 1,155.6577 | 0.178286 | -387.042516 | -387.03216 | -387.031216 | -387.077193 | 39.321 | CC(C)(C#C)C1(C)CO1 | C#CC(C)(C)C1(C)CO1 | false | CCC(C)(C)C1(C)CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
48,546 | 2.91202 | 1.47739 | 1.41772 | 2.2946 | 73.4 | -0.2413 | -0.0228 | 0.2185 | 988.5303 | 0.137136 | -421.807268 | -421.800145 | -421.799201 | -421.839031 | 27.655 | O=CC12C3CC1COC23 | O=CC12C3COC1C2C3 | false | CCC12C3CCC1C2C3 | C1OC2C3CC1C32 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
2,017 | 5.35352 | 2.03795 | 1.95908 | 1.3849 | 64.86 | -0.2638 | 0.0744 | 0.3382 | 733.8702 | 0.149398 | -309.662433 | -309.655798 | -309.654854 | -309.692957 | 25.419 | OCC12CC(C1)C2 | OCC12CC(C1)C2 | true | CCC12CC(C1)C2 | C1C2CC1C2 | 98.145 | 26.8598 | 0.7788 | 1 | 1 |
4,040 | 3.44618 | 1.50915 | 1.23497 | 0.8852 | 68.02 | -0.237 | 0.0063 | 0.2432 | 1,012.1215 | 0.139406 | -400.943819 | -400.934945 | -400.934 | -400.977403 | 32.715 | CC(=NO)C1(O)CC1 | CC(=NO)C1(O)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 115.132 | 29.0793 | 0.3614 | 3 | 2 |
69,449 | 2.94149 | 1.28817 | 1.22349 | 1.6817 | 73.55 | -0.2543 | 0.0354 | 0.2897 | 1,090.5762 | 0.134935 | -421.771406 | -421.7632 | -421.762256 | -421.803943 | 32.02 | OC12CC1C(OC2)C#C | C#CC1OCC2(O)CC12 | false | CCC1CCC2(C)CC12 | C1OCC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
95,361 | 2.99647 | 1.52728 | 1.10998 | 1.9023 | 77.21 | -0.2387 | 0.0049 | 0.2435 | 1,109.003 | 0.160441 | -423.025185 | -423.017276 | -423.016332 | -423.057792 | 30.248 | CC1OCC2OCC=C12 | CC1OCC2OCC=C12 | true | CC1CCC2CCCC12 | C1=C2COCC2OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
85,967 | 2.55383 | 1.51498 | 1.12101 | 4.593 | 68.17 | -0.2395 | 0.0186 | 0.2581 | 1,097.0135 | 0.146693 | -476.248128 | -476.239078 | -476.238134 | -476.28196 | 34.712 | NC(=O)C1(O)CC(O)C1 | NC(=O)C1(O)CC(O)C1 | true | CC1CC(C)(C(C)C)C1 | C1CCC1 | 131.131 | 29.385 | -1.6425 | 3 | 3 |
128,762 | 3.3051 | 1.03554 | 0.80339 | 5.4754 | 75.54 | -0.2376 | 0.0085 | 0.2461 | 1,416.9475 | 0.147389 | -435.261298 | -435.251894 | -435.250949 | -435.297185 | 32.15 | COCC1=C(C)N=NN1 | COCc1[nH]nnc1C | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.147 | 31.8327 | 0.25952 | 3 | 1 |
35,607 | 2.65574 | 1.67606 | 1.27641 | 4.5689 | 69.13 | -0.2687 | -0.0095 | 0.2592 | 978.3016 | 0.114617 | -416.791667 | -416.784549 | -416.783605 | -416.823522 | 26.809 | N#CC1CN=C2OCC12 | N#CC1CN=C2OCC21 | false | CCC1CCC2CCC12 | C1CC2COC2=N1 | 122.127 | 30.847 | 0.18468 | 3 | 0 |
12,627 | 3.26445 | 1.98365 | 1.35226 | 2.4846 | 65.74 | -0.2516 | -0.0285 | 0.223 | 906.7439 | 0.129643 | -383.766267 | -383.758453 | -383.757508 | -383.798491 | 28.884 | CC1C=CC(O)C1=O | CC1C=CC(O)C1=O | true | CC1CCC(C)C1C | O=C1CC=CC1 | 112.128 | 29.3178 | 0.1223 | 2 | 1 |
17,446 | 3.28272 | 2.0515 | 1.61513 | 0.1491 | 78.74 | -0.2522 | 0.0959 | 0.3481 | 895.5333 | 0.177503 | -311.831876 | -311.824209 | -311.823265 | -311.863158 | 30.606 | CC1C2C3CC3(C)C12 | CC1C2C3CC3(C)C12 | true | CC1C2C3CC3(C)C12 | C1C2C1C1CC21 | 108.184 | 32.358 | 1.9083 | 0 | 0 |
57,886 | 2.54329 | 1.26549 | 1.07629 | 3.3131 | 84.13 | -0.2331 | 0.031 | 0.2642 | 1,266.7781 | 0.192379 | -404.365912 | -404.355384 | -404.354439 | -404.401405 | 38.103 | CN(C)C(=O)C1(C)CC1 | CN(C)C(=O)C1(C)CC1 | true | CC(C)C(C)C1(C)CC1 | C1CC1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
100,435 | 3.99778 | 0.65937 | 0.57408 | 4.3406 | 80.04 | -0.2613 | 0.012 | 0.2733 | 1,859.7491 | 0.15675 | -419.232433 | -419.221742 | -419.220797 | -419.271792 | 35.876 | COC(C)=NCCC#N | COC(C)=NCCC#N | true | CCCCCC(C)CC | 126.159 | 35.215 | 0.96488 | 3 | 0 | |
20,061 | 5.39987 | 1.39085 | 1.18197 | 1.6289 | 70.58 | -0.2311 | 0.0169 | 0.248 | 1,016.5691 | 0.143484 | -363.830824 | -363.823586 | -363.822642 | -363.862945 | 26.818 | C1NC1C1OCC=C1 | C1=CC(C2CN2)OC1 | false | C1CCC(C2CC2)C1 | C1=CC(C2CN2)OC1 | 111.144 | 30.6707 | -0.0868 | 2 | 1 |
103,992 | 2.43003 | 1.30723 | 1.1958 | 1.6605 | 89.11 | -0.2188 | 0.0796 | 0.2984 | 1,242.1828 | 0.216594 | -368.384605 | -368.374776 | -368.373832 | -368.418423 | 38.489 | CCC1(C)CC2NC12C | CCC1(C)CC2NC21C | false | CCC1(C)CC2CC21C | C1CC2NC12 | 125.215 | 38.3437 | 1.5369 | 1 | 1 |
82,563 | 2.81193 | 1.80398 | 1.38605 | 2.4671 | 67.63 | -0.241 | 0.0612 | 0.3022 | 944.0085 | 0.136617 | -458.876235 | -458.869229 | -458.868285 | -458.90734 | 28.434 | OC1C2CC3(COC13)O2 | OC1C2CC3(COC13)O2 | true | CC1C2CC3(CCC13)C2 | C1C2CC3(COC13)O2 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
104,083 | 2.60294 | 1.56412 | 1.23937 | 3.5537 | 70.24 | -0.2373 | -0.0625 | 0.1748 | 1,038.2073 | 0.136114 | -458.993508 | -458.985322 | -458.984377 | -459.026288 | 31.37 | OCC1(O)CC=CC1=O | O=C1C=CCC1(O)CO | false | CCC1(C)CCCC1C | O=C1C=CCC1 | 128.127 | 30.7996 | -0.7612 | 3 | 2 |
10,427 | 2.66308 | 1.91754 | 1.38175 | 1.8622 | 61.12 | -0.2727 | 0.0103 | 0.283 | 907.2256 | 0.118587 | -399.779437 | -399.771498 | -399.770553 | -399.812087 | 28.027 | OCC1(COC1)C#N | N#CC1(CO)COC1 | false | CCC1(CC)CCC1 | C1COC1 | 113.116 | 25.9508 | -0.48112 | 3 | 1 |
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