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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
56,156 | 3.57453 | 0.84663 | 0.78476 | 1.6116 | 77.39 | -0.2622 | 0.0315 | 0.2936 | 1,541.0031 | 0.168226 | -440.279565 | -440.269438 | -440.268493 | -440.3157 | 36.006 | CC(=N)OCC1(C)CO1 | CC(=N)OCC1(C)CO1 | true | CC(C)CCC1(C)CC1 | C1CO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
10,347 | 2.13257 | 1.94499 | 1.15218 | 3.6309 | 72.43 | -0.2278 | 0.0537 | 0.2815 | 1,107.4808 | 0.176802 | -382.366925 | -382.357237 | -382.356293 | -382.401553 | 34.89 | CCN(CC)C(N)=O | CCN(CC)C(N)=O | true | CCC(CC)C(C)C | 116.164 | 32.5044 | 0.4069 | 1 | 1 | |
120,609 | 4.39428 | 0.70274 | 0.67206 | 2.8274 | 81.85 | -0.2528 | -0.033 | 0.2198 | 1,753.635 | 0.178698 | -424.231099 | -424.220436 | -424.219491 | -424.267921 | 37.267 | CCCC1OC1(C)C=O | CCCC1OC1(C)C=O | true | CCCC1CC1(C)CC | C1CO1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
76,517 | 2.79999 | 1.20937 | 1.1818 | 1.3981 | 83.68 | -0.2297 | 0.0345 | 0.2642 | 1,197.834 | 0.182374 | -387.087033 | -387.078017 | -387.077073 | -387.120715 | 34.602 | CC1C(O)C11CC=CC1 | CC1C(O)C12CC=CC2 | false | CC1C(C)C12CCCC2 | C1=CCC2(C1)CC2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
49,663 | 2.82496 | 1.51554 | 1.44387 | 3.8678 | 75.57 | -0.2439 | 0.0141 | 0.258 | 992.9414 | 0.149421 | -401.934135 | -401.926795 | -401.925851 | -401.966068 | 28.764 | O=CN1C2CC3CC3C12 | O=CN1C2CC3CC3C21 | false | CCC1C2CC3CC3C12 | C1C2CC2C2NC12 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
16,727 | 4.07035 | 1.79732 | 1.76458 | 1.1021 | 61.57 | -0.2425 | 0.0278 | 0.2702 | 793.2089 | 0.106267 | -382.467867 | -382.461115 | -382.46017 | -382.498769 | 25.892 | C#CC1OC2CC2O1 | C#CC1OC2CC2O1 | true | CCC1CC2CC2C1 | C1OC2CC2O1 | 110.112 | 26.984 | 0.1334 | 2 | 0 |
97,690 | 2.6792 | 0.83431 | 0.69049 | 2.5436 | 78.59 | -0.2416 | 0.0217 | 0.2632 | 1,633.8085 | 0.14632 | -439.011671 | -439.001584 | -439.00064 | -439.048726 | 35.214 | OCC#CC1(CO)CN1 | OCC#CC1(CO)CN1 | true | CCCCC1(CC)CC1 | C1CN1 | 127.143 | 32.6813 | -1.6836 | 3 | 3 |
62,737 | 2.56515 | 1.54254 | 1.25706 | 1.9879 | 74.31 | -0.2436 | 0.0112 | 0.2548 | 1,069.4126 | 0.145199 | -439.055583 | -439.04649 | -439.045546 | -439.088729 | 34.462 | CC1(C)C2OC(=N)C12O | CC1(C)C2OC(=N)C21O | false | CC1CC2C(C)(C)C12C | N=C1OC2CC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
90,620 | 4.04514 | 1.21032 | 1.13446 | 0.889 | 74.75 | -0.236 | 0.0714 | 0.3074 | 1,140.6591 | 0.158579 | -422.964399 | -422.956339 | -422.955395 | -422.996494 | 32.136 | CC1OC2C1C1CC21O | CC1OC2C1C1CC12O | false | CC1CC2C1C1CC21C | C1OC2C1C1CC12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
113,161 | 3.33744 | 1.13224 | 0.96168 | 15.9227 | 70.58 | -0.1745 | -0.0229 | 0.1516 | 1,234.0271 | 0.144401 | -476.158494 | -476.149169 | -476.148224 | -476.193161 | 33.804 | CC1(OC1C[NH3+])C([O-])=O | CC1(C(=O)[O-])OC1C[NH3+] | false | CCC1CC1(C)C(C)C | C1CO1 | 131.131 | 26.0401 | -2.8643 | 3 | 1 |
42,290 | 2.62942 | 1.49548 | 0.96495 | 1.0012 | 76.37 | -0.26 | -0.0559 | 0.2041 | 1,151.7318 | 0.111813 | -416.793307 | -416.784818 | -416.783874 | -416.826954 | 30.526 | N=C1CCN1C(=O)C#C | C#CC(=O)N1CCC1=N | false | CCC(C)C1CCC1C | N=C1CCN1 | 122.127 | 32.8897 | -0.17083 | 2 | 1 |
86,383 | 2.47209 | 1.48062 | 1.12131 | 2.0159 | 81.74 | -0.2259 | 0.0682 | 0.2941 | 1,189.7062 | 0.193966 | -404.340336 | -404.33105 | -404.330106 | -404.373668 | 36.226 | CC1CC(O)C2(C)CN12 | CC1CC(O)C2(C)CN12 | true | CC1CC(C)C2(C)CC12 | C1CC2CN2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
69,168 | 2.17281 | 1.8218 | 1.26673 | 3.4724 | 81.16 | -0.235 | -0.0053 | 0.2297 | 1,067.1517 | 0.158498 | -385.875558 | -385.867157 | -385.866212 | -385.908232 | 32.573 | CC12CC1C(=O)C21CC1 | CC12CC1C(=O)C21CC1 | true | CC1C2CC2(C)C12CC2 | O=C1C2CC2C12CC2 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
18,869 | 3.03838 | 2.34284 | 1.99077 | 0.1992 | 76.84 | -0.2477 | 0.0881 | 0.3358 | 813.9754 | 0.180008 | -311.855906 | -311.849169 | -311.848225 | -311.886289 | 27.925 | CC1C2C3CCC1C23 | CC1C2CCC3C1C23 | false | CC1C2CCC3C1C23 | C1CC2C3CC1C23 | 108.184 | 32.358 | 1.9083 | 0 | 0 |
116,635 | 3.71175 | 0.96003 | 0.83031 | 2.6551 | 86.77 | -0.2378 | 0.0243 | 0.2621 | 1,484.7512 | 0.195503 | -404.375226 | -404.365959 | -404.365015 | -404.410625 | 34.379 | CCN=C1CCCCO1 | CCN=C1CCCCO1 | true | CCCC1CCCCC1 | N=C1CCCCO1 | 127.187 | 37.779 | 1.6053 | 2 | 0 |
59,753 | 2.53201 | 1.39043 | 0.94713 | 2.4262 | 79.3 | -0.2118 | -0.0222 | 0.1897 | 1,270.4107 | 0.182888 | -420.401686 | -420.392444 | -420.3915 | -420.435809 | 34.691 | CN(C)C1CNCC1=O | CN(C)C1CNCC1=O | true | CC(C)C1CCCC1C | O=C1CCNC1 | 128.175 | 35.3517 | -0.9111 | 3 | 1 |
96,900 | 3.01782 | 1.27044 | 1.06073 | 2.4692 | 82.61 | -0.2411 | 0.0322 | 0.2733 | 1,230.1211 | 0.169983 | -403.141833 | -403.132715 | -403.131771 | -403.176077 | 33.651 | CN=C1OC2(C)CCC12 | CN=C1OC2(C)CCC12 | true | CCC1CC2(C)CCC12 | N=C1OC2CCC12 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
28,668 | 6.0286 | 1.03923 | 0.88642 | 1.9381 | 78.34 | -0.2419 | -0.049 | 0.1929 | 1,202.964 | 0.090751 | -415.643454 | -415.636275 | -415.635331 | -415.675164 | 27.282 | OC1=NC=C(C=N1)C#C | C#Cc1cnc(O)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 120.111 | 31.6318 | 0.1635 | 3 | 1 |
133,809 | 4.45669 | 0.59932 | 0.59088 | 2.8304 | 62.9 | -0.2736 | 0.0756 | 0.3492 | 1,887.4675 | 0.141899 | -570.591512 | -570.581471 | -570.580526 | -570.628468 | 34.259 | CCCOCC(F)(F)F | CCCOCC(F)(F)F | true | CCCCCC(C)(C)C | 142.12 | 27.165 | 1.9753 | 1 | 0 | |
121,453 | 6.05338 | 0.69076 | 0.62968 | 3.0085 | 84.96 | -0.2253 | -0.0049 | 0.2205 | 1,788.4299 | 0.171213 | -399.355892 | -399.34641 | -399.345466 | -399.391322 | 33.844 | CCCN=C1CN=CN1 | CCCN=C1CN=CN1 | true | CCCCC1CCCC1 | N=C1CN=CN1 | 125.175 | 39.0877 | 0.4264 | 2 | 1 |
56,262 | 5.65019 | 0.59933 | 0.56577 | 3.2474 | 73.56 | -0.2669 | 0.017 | 0.2839 | 1,938.6386 | 0.156549 | -460.177926 | -460.167806 | -460.166861 | -460.215506 | 34.113 | CC(=O)OCCC1CO1 | CC(=O)OCCC1CO1 | true | CC(C)CCCC1CC1 | C1CO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
68,646 | 2.47855 | 2.12117 | 1.59016 | 3.5272 | 63.72 | -0.2583 | -0.0367 | 0.2216 | 871.951 | 0.112848 | -457.79069 | -457.783704 | -457.78276 | -457.821856 | 27.545 | CC12OC(OC1=O)C=C2 | CC12C=CC(OC1=O)O2 | false | CC1CC2CCC1(C)C2 | O=C1OC2C=CC1O2 | 126.111 | 28.51 | 0.2144 | 3 | 0 |
66,858 | 2.50027 | 2.05059 | 1.80798 | 1.0322 | 76.92 | -0.225 | 0.0727 | 0.2978 | 884.1834 | 0.161701 | -385.851326 | -385.844656 | -385.843712 | -385.881766 | 28.862 | OC12C3C4CC1CC2C34 | OC12C3CC4C(C1C3)C42 | false | CC12C3CC4C(C1C3)C42 | C1C2CC3C4C1C2C34 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
93,260 | 2.15766 | 1.63449 | 1.1893 | 3.2461 | 77.93 | -0.2352 | -0.0148 | 0.2205 | 1,129.9644 | 0.181008 | -424.266885 | -424.257196 | -424.256252 | -424.300895 | 36.738 | CC1(C)C(O)CCC1=O | CC1(C)C(=O)CCC1O | false | CC1CCC(C)C1(C)C | O=C1CCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
94,057 | 4.14168 | 0.9161 | 0.79151 | 4.3237 | 86.72 | -0.3036 | 0.0426 | 0.3462 | 1,473.599 | 0.196253 | -367.265328 | -367.256384 | -367.25544 | -367.298753 | 34.57 | CC1CCC(CC1)C#N | CC1CCC(C#N)CC1 | false | CCC1CCC(C)CC1 | C1CCCCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
53,228 | 3.81307 | 0.80747 | 0.73422 | 2.1996 | 79.4 | -0.2372 | -0.0303 | 0.2069 | 1,569.7007 | 0.132882 | -421.803361 | -421.79336 | -421.792416 | -421.840293 | 34.147 | CC#CC1CC(O)C1=O | CC#CC1CC(O)C1=O | true | CCCC1CC(C)C1C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
69,913 | 2.78202 | 1.75282 | 1.41846 | 1.0338 | 71.32 | -0.2485 | -0.0074 | 0.2411 | 952.8246 | 0.136177 | -421.804323 | -421.797088 | -421.796144 | -421.835779 | 28.94 | CC12OC1C1CC2C1=O | CC12OC1C1CC2C1=O | true | CC1C2CC1C1(C)CC21 | O=C1C2CC1C1OC21 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
120,139 | 2.82542 | 1.00822 | 0.8993 | 1.7243 | 82.26 | -0.2289 | 0.0587 | 0.2876 | 1,429.2356 | 0.193956 | -404.299497 | -404.290017 | -404.289073 | -404.334164 | 35.651 | CCCC1C2C(O)CN12 | CCCC1C2C(O)CN12 | true | CCCC1C2CC(C)C12 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
92,594 | 2.01983 | 1.65965 | 1.49085 | 1.4867 | 84.33 | -0.2473 | 0.0805 | 0.3279 | 1,099.2213 | 0.206883 | -388.296872 | -388.288119 | -388.287175 | -388.329928 | 34.694 | CC1CC2COCC12C | CC1CC2COCC12C | true | CC1CC2CCCC12C | C1CC2COCC12 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
44,943 | 2.59853 | 1.79982 | 1.61075 | 3.3995 | 71.96 | -0.2573 | 0.0282 | 0.2855 | 926.9468 | 0.151573 | -439.109518 | -439.102741 | -439.101797 | -439.140501 | 27.632 | N=C1OC2CC1COC2 | N=C1OC2COCC1C2 | false | CC1CC2CCCC1C2 | N=C1OC2COCC1C2 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
70,731 | 2.73183 | 1.56901 | 1.1659 | 0.7945 | 77.76 | -0.23 | 0.016 | 0.246 | 1,083.4278 | 0.159894 | -423.004828 | -422.996793 | -422.995849 | -423.037152 | 31.945 | OC12CC1COCC=C2 | OC12C=CCOCC1C2 | false | CC12CCCCCC1C2 | C1=CC2CC2COC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
23,567 | 3.10147 | 1.49838 | 1.33054 | 2.6176 | 75.64 | -0.2328 | 0.0258 | 0.2586 | 1,001.3072 | 0.137673 | -417.898693 | -417.891648 | -417.890704 | -417.929987 | 28.781 | ON=C1C2CC1C1NC21 | ON=C1C2CC1C1NC21 | true | CCC1C2CC1C1CC21 | N=C1C2CC1C1NC21 | 124.143 | 31.5302 | -0.1933 | 3 | 2 |
41,793 | 2.23449 | 1.9842 | 1.48454 | 1.167 | 81.95 | -0.2321 | 0.0231 | 0.2552 | 1,001.585 | 0.186471 | -387.114858 | -387.107368 | -387.106424 | -387.146871 | 30.23 | C1CC2CC=CCC1O2 | C1=CCC2CCC(C1)O2 | false | C1CCC2CCC(C1)C2 | C1=CCC2CCC(C1)O2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
55,825 | 3.82422 | 0.98101 | 0.91166 | 3.8566 | 76.16 | -0.2323 | 0.0417 | 0.2739 | 1,327.1179 | 0.159829 | -419.192339 | -419.183675 | -419.18273 | -419.226796 | 32.562 | NC(=O)CN1C2CCC12 | NC(=O)CN1C2CCC21 | false | CC(C)CC1C2CCC21 | C1CC2NC12 | 126.159 | 32.7104 | -0.6817 | 2 | 1 |
60,078 | 2.36132 | 1.1219 | 0.94529 | 4.903 | 79.81 | -0.2697 | 0.0368 | 0.3065 | 1,349.0699 | 0.169342 | -403.155219 | -403.145322 | -403.144378 | -403.190376 | 36.48 | CC(O)CC1(CC1)C#N | CC(O)CC1(C#N)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
53,213 | 3.10889 | 0.94262 | 0.8611 | 4.607 | 74.97 | -0.2402 | 0.0114 | 0.2516 | 1,392.2756 | 0.122439 | -437.873669 | -437.864077 | -437.863133 | -437.90958 | 33.188 | CC#CC1NC(=O)C1O | CC#CC1NC(=O)C1O | true | CCCC1CC(C)C1C | O=C1CCN1 | 125.127 | 31.3875 | -1.131 | 2 | 2 |
22,685 | 3.2092 | 0.86672 | 0.74014 | 1.5215 | 78.94 | -0.2522 | -0.0015 | 0.2508 | 1,555.5958 | 0.169662 | -440.222903 | -440.213146 | -440.212202 | -440.258247 | 35.955 | OCC(CC1CC1)=NO | OCC(CC1CC1)=NO | true | CCC(CC)CC1CC1 | C1CC1 | 129.159 | 33.6483 | 0.609 | 3 | 2 |
76,351 | 1.96939 | 1.6177 | 1.13655 | 5.3436 | 64.25 | -0.2422 | -0.0204 | 0.2218 | 1,101.4939 | 0.133797 | -496.078146 | -496.068833 | -496.067889 | -496.11273 | 33.677 | OC1C(O)C(C=O)C1O | O=CC1C(O)C(O)C1O | false | CCC1C(C)C(C)C1C | C1CCC1 | 132.115 | 27.5744 | -2.1022 | 4 | 3 |
106,899 | 3.04879 | 1.27153 | 1.05925 | 3.4038 | 68.99 | -0.2344 | -0.0384 | 0.1961 | 1,160.0591 | 0.13355 | -458.935619 | -458.926727 | -458.925782 | -458.969571 | 32.438 | CCC12OC1C(=O)C2O | CCC12OC1C(=O)C2O | true | CCC12CC1C(C)C2C | O=C1CC2OC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
38,851 | 2.94627 | 1.90005 | 1.58279 | 2.4456 | 69.75 | -0.2452 | 0.0697 | 0.3149 | 894.9307 | 0.151711 | -439.06933 | -439.062849 | -439.061904 | -439.099983 | 26.809 | C1OC2CC3NC3C1O2 | C1C2OCC(O2)C2NC12 | false | C1CC2CC1CC1CC21 | C1C2OCC(O2)C2NC12 | 127.143 | 29.9417 | -0.528 | 3 | 1 |
124,320 | 4.86037 | 0.99754 | 0.98824 | 6.7222 | 63.76 | -0.2842 | -0.0473 | 0.2369 | 1,208.1816 | 0.099345 | -466.146793 | -466.138448 | -466.137503 | -466.182107 | 27.715 | CC(=O)CN1N=NN=N1 | CC(=O)Cn1nnnn1 | false | CC(C)CC1CCCC1 | n1nn[nH]n1 | 127.107 | 26.293 | -1.3429 | 6 | 0 |
26,462 | 3.27537 | 1.36653 | 1.22834 | 2.3696 | 86.31 | -0.1927 | 0.0591 | 0.2518 | 1,117.9802 | 0.171562 | -366.029842 | -366.02142 | -366.020476 | -366.062888 | 32.931 | CC1(C)CC2=CC=CN12 | CC1(C)Cc2cccn21 | false | CC1(C)CC2CCCC21 | c1cc2n(c1)CC2 | 121.183 | 37.458 | 1.7793 | 1 | 0 |
35,034 | 2.96486 | 1.40802 | 1.37715 | 4.1459 | 81.25 | -0.2993 | 0.0374 | 0.3367 | 1,048.6758 | 0.175356 | -366.058806 | -366.051412 | -366.050468 | -366.090537 | 29.749 | N#CC1C2CCC1CC2 | N#CC1C2CCC1CC2 | true | CCC1C2CCC1CC2 | C1CC2CCC1C2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
77,408 | 2.45581 | 1.58393 | 1.33653 | 0.8044 | 74.89 | -0.2487 | 0.0521 | 0.3008 | 1,048.2439 | 0.156481 | -422.966709 | -422.957378 | -422.956433 | -423.000603 | 34.514 | CC12C3OC3C1(C)C2O | CC12C3OC3C1(C)C2O | true | CC1C2(C)C3CC3C12C | C1C2C1C1OC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
52,347 | 7.51445 | 0.42785 | 0.41166 | 3.8702 | 85.6 | -0.2659 | -0.0498 | 0.216 | 2,428.2078 | 0.122142 | -400.749199 | -400.739421 | -400.738477 | -400.785828 | 32.635 | O=CCCCC#CC#N | N#CC#CCCCC=O | false | CCCCCCCCC | 121.139 | 33.304 | 0.88258 | 2 | 0 | |
65,526 | 3.24595 | 1.36444 | 1.18247 | 2.7549 | 67.18 | -0.253 | 0.0555 | 0.3085 | 1,059.77 | 0.13416 | -458.884061 | -458.876022 | -458.875078 | -458.916657 | 30.753 | OC1(CC2OC12)C1CO1 | OC1(C2CO2)CC2OC21 | false | CC1(C2CC2)CC2CC21 | C1OC1C1CC2OC21 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
21,216 | 7.02608 | 1.3272 | 1.12602 | 4.7246 | 61.94 | -0.2131 | 0.034 | 0.2471 | 1,009.7952 | 0.108208 | -412.029642 | -412.022067 | -412.021123 | -412.061515 | 27.432 | CNC1=NOC(=N)N1 | CNc1noc(=N)[nH]1 | false | CCC1CCC(C)C1 | N=c1[nH]cno1 | 114.108 | 26.2551 | -0.47613 | 4 | 3 |
92,844 | 3.594 | 1.31821 | 1.02864 | 2.6176 | 76.38 | -0.2182 | 0.0221 | 0.2403 | 1,168.3924 | 0.162031 | -419.188188 | -419.180408 | -419.179463 | -419.220339 | 30.398 | CC1CN=C2OCC2N1 | CC1CN=C2OCC2N1 | true | CC1CCC2CCC2C1 | C1CNC2COC2=N1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
77,209 | 3.47236 | 1.05788 | 0.91065 | 2.5613 | 71.06 | -0.2978 | -0.004 | 0.2938 | 1,231.253 | 0.112562 | -416.819569 | -416.810984 | -416.81004 | -416.8533 | 30.636 | OC1C(CC1C#N)C#N | N#CC1CC(C#N)C1O | false | CCC1CC(CC)C1C | C1CCC1 | 122.127 | 28.8298 | 0.03056 | 3 | 1 |
4,673 | 7.54937 | 1.31376 | 1.12032 | 3.4107 | 64.58 | -0.207 | -0.0449 | 0.162 | 977.5432 | 0.097301 | -394.832761 | -394.825817 | -394.824873 | -394.863832 | 25.527 | NC1=CN(C=O)C=N1 | Nc1cn(C=O)cn1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 111.104 | 28.7879 | -0.4964 | 4 | 1 |
67,141 | 2.07076 | 1.83901 | 1.49475 | 2.923 | 76.52 | -0.2149 | 0.0062 | 0.221 | 1,006.709 | 0.147125 | -401.911323 | -401.902872 | -401.901928 | -401.944198 | 31.708 | CC12C3NC1C(=O)C23C | CC12C(=O)C3NC1C32C | false | CC1C2CC3C1(C)C23C | O=C1C2NC3C1C23 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
48,685 | 3.73136 | 1.22076 | 1.09168 | 2.0807 | 63.11 | -0.2769 | -0.057 | 0.2199 | 1,071.2418 | 0.101433 | -473.842214 | -473.834855 | -473.833911 | -473.874462 | 26.906 | O=CC12COC(=O)C1N2 | O=CC12COC(=O)C1N2 | true | CCC12CCC(C)C1C2 | O=C1OCC2NC12 | 127.099 | 26.6777 | -1.5473 | 4 | 1 |
21,045 | 3.94711 | 1.86194 | 1.27696 | 1.585 | 60.25 | -0.2011 | 0.0447 | 0.2458 | 900.8664 | 0.109142 | -412.074637 | -412.066984 | -412.066039 | -412.106534 | 27.733 | CN1N=C(N)N=C1O | Cn1nc(N)nc1O | false | CC1CC(C)C(C)C1 | c1nc[nH]n1 | 114.108 | 27.0802 | -0.8971 | 5 | 2 |
44,882 | 3.0247 | 1.56354 | 1.38375 | 3.1609 | 65.07 | -0.2394 | -0.0271 | 0.2122 | 951.4838 | 0.112389 | -457.719254 | -457.712366 | -457.711421 | -457.750637 | 26.933 | O=C1CC2OC1C21CO1 | O=C1CC2OC1C21CO1 | true | CC1CC2CC1C21CC1 | O=C1CC2OC1C21CO1 | 126.111 | 26.968 | -0.5044 | 3 | 0 |
118,765 | 2.55541 | 1.10566 | 0.9061 | 1.6757 | 75.74 | -0.2478 | 0.0752 | 0.323 | 1,371.474 | 0.180408 | -461.336549 | -461.326639 | -461.325695 | -461.371389 | 36.964 | COCC1(O)CC(O)C1 | COCC1(O)CC(O)C1 | true | CCCC1(C)CC(C)C1 | C1CCC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
55,345 | 2.75079 | 1.26963 | 0.989 | 6.965 | 70.99 | -0.2385 | 0.0079 | 0.2464 | 1,196.547 | 0.135676 | -455.184344 | -455.174984 | -455.17404 | -455.220193 | 32.204 | NC(=O)C1CCN1C=O | NC(=O)C1CCN1C=O | true | CCC1CCC1C(C)C | C1CNC1 | 128.131 | 30.3694 | -1.2976 | 2 | 1 |
43,557 | 2.19941 | 1.63904 | 1.06303 | 3.9713 | 70.11 | -0.2918 | -0.014 | 0.2777 | 1,079.6753 | 0.088002 | -415.570912 | -415.56279 | -415.561846 | -415.604191 | 29.156 | N=C1OC(C#C)C1C#N | C#CC1OC(=N)C1C#N | false | CCC1CC(C)C1CC | N=C1CCO1 | 120.111 | 30.5357 | 0.13545 | 3 | 1 |
21,817 | 3.79752 | 2.06232 | 1.3365 | 5.0597 | 54.52 | -0.2564 | -0.0423 | 0.214 | 812.5647 | 0.073764 | -430.773927 | -430.767575 | -430.766631 | -430.804692 | 22.623 | O=CN1N=CNC1=O | O=Cn1nc[nH]c1=O | false | CCC1CCCC1C | O=c1[nH]cn[nH]1 | 113.076 | 24.9962 | -1.3903 | 4 | 1 |
83,146 | 2.08764 | 1.87133 | 1.47722 | 2.9598 | 64.1 | -0.2469 | -0.0025 | 0.2444 | 958.3598 | 0.125096 | -475.036831 | -475.028753 | -475.027809 | -475.069154 | 30.694 | NC12C(O)C1COC2=O | NC12C(=O)OCC1C2O | false | CC1CCC2C(C)C12C | O=C1OCC2CC12 | 129.115 | 27.3742 | -1.7686 | 4 | 2 |
67,179 | 3.02325 | 1.59556 | 1.51523 | 3.3602 | 66.22 | -0.2344 | 0.0024 | 0.2367 | 922.107 | 0.114346 | -453.892003 | -453.885198 | -453.884254 | -453.922996 | 27.426 | NC12C3OC1C(=N)OC23 | N=C1OC2C3OC1C23N | false | CC1CC2C3CC1C23C | N=C1OC2C3OC1C23 | 126.115 | 28.1791 | -1.15903 | 4 | 2 |
65,796 | 2.32156 | 1.62438 | 1.37585 | 6.46 | 72.61 | -0.2407 | -0.0518 | 0.189 | 994.2239 | 0.112413 | -416.852789 | -416.844426 | -416.843481 | -416.885647 | 30.743 | CC1(NC=CC1=O)C#N | CC1(C#N)NC=CC1=O | false | CCC1(C)CCCC1C | O=C1C=CNC1 | 122.127 | 31.3007 | -0.04532 | 3 | 1 |
96,620 | 2.72149 | 1.16871 | 0.84524 | 1.1371 | 81.74 | -0.2323 | -0.0189 | 0.2134 | 1,398.3387 | 0.16941 | -436.497965 | -436.487148 | -436.486204 | -436.534521 | 37.77 | CN=C(N)C(=O)N(C)C | CN=C(N)C(=O)N(C)C | true | CCC(C)C(C)C(C)C | 129.163 | 36.2404 | -0.9384 | 2 | 1 | |
118,339 | 2.19644 | 1.16816 | 1.01365 | 4.2019 | 79.2 | -0.2421 | 0.017 | 0.2591 | 1,337.7458 | 0.19277 | -441.510461 | -441.499818 | -441.498874 | -441.547455 | 38.194 | CC(C)N(CCO)C=O | CC(C)N(C=O)CCO | false | CCCC(CC)C(C)C | 131.175 | 34.9918 | -0.1545 | 2 | 1 | |
24,710 | 3.84431 | 1.50554 | 1.09752 | 1.2274 | 77.07 | -0.2473 | -0.0253 | 0.222 | 1,042.3482 | 0.128111 | -400.80865 | -400.801917 | -400.800972 | -400.840373 | 25.631 | C1OCC2=CN=CC=C12 | c1cc2c(cn1)COC2 | false | C1CCC2CCCC2C1 | c1cc2c(cn1)COC2 | 121.139 | 32.73 | 1.1118 | 2 | 0 |
8,272 | 5.76221 | 0.97692 | 0.90081 | 4.1291 | 76.21 | -0.3002 | 0.0361 | 0.3364 | 1,298.9231 | 0.1657 | -327.943004 | -327.934581 | -327.933637 | -327.976341 | 30.926 | CC1CC(CC#N)C1 | CC1CC(CC#N)C1 | true | CCCC1CC(C)C1 | C1CCC1 | 109.172 | 32.118 | 1.94618 | 1 | 0 |
20,276 | 5.34839 | 2.077 | 1.98569 | 2.119 | 66.29 | -0.2293 | 0.0881 | 0.3173 | 718.3373 | 0.132858 | -346.517376 | -346.51206 | -346.511116 | -346.546397 | 23.056 | C1C2C1C1C3OC1C23 | C1C2C1C1C3OC1C23 | true | C1C2C1C1C3CC1C23 | C1C2C1C1C3OC1C23 | 108.14 | 27.238 | 0.6495 | 1 | 0 |
8,903 | 2.87399 | 1.28968 | 1.22214 | 4.3244 | 64.51 | -0.2751 | 0.0373 | 0.3125 | 1,079.4882 | 0.140503 | -401.00507 | -400.99571 | -400.994766 | -401.039273 | 33.093 | CC(C#N)C(O)CO | CC(C#N)C(O)CO | true | CCC(C)C(C)CC | 115.132 | 27.8696 | -0.50072 | 3 | 2 | |
120,855 | 3.50926 | 0.60921 | 0.55298 | 1.019 | 84.13 | -0.2483 | 0.0789 | 0.3273 | 2,052.1806 | 0.203802 | -425.392682 | -425.381726 | -425.380782 | -425.430053 | 38.381 | COCC1CC1CCO | COCC1CC1CCO | true | CCCC1CC1CCC | C1CC1 | 130.187 | 35.1758 | 0.6513 | 2 | 1 |
22,580 | 4.39499 | 1.05691 | 0.88473 | 4.2674 | 65.2 | -0.2606 | -0.0137 | 0.2469 | 1,225.5833 | 0.113415 | -491.079937 | -491.071898 | -491.070954 | -491.113081 | 29.48 | ON=C1CNC(=O)OC1 | O=C1NCC(=NO)CO1 | false | CCC1CCC(C)CC1 | N=C1CNC(=O)OC1 | 130.103 | 28.5722 | -0.4436 | 4 | 2 |
97,861 | 4.20022 | 0.72001 | 0.71247 | 1.8632 | 80.18 | -0.2472 | 0.0401 | 0.2873 | 1,703.6201 | 0.158754 | -422.996523 | -422.986869 | -422.985925 | -423.035518 | 32.834 | CCC#CC1OCCO1 | CCC#CC1OCCO1 | true | CCCCC1CCCC1 | C1COCO1 | 126.155 | 33.759 | 0.7727 | 2 | 0 |
71,272 | 2.58539 | 2.18792 | 1.4904 | 3.2857 | 68.78 | -0.2372 | 0.0069 | 0.2441 | 891.7102 | 0.124733 | -437.852459 | -437.845469 | -437.844525 | -437.883554 | 28.043 | CC12OC3C(OC1=N)C23 | CC12OC3C(OC1=N)C32 | false | CC1CC2C3CC1(C)C23 | N=C1OC2C3OC1C23 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
104,192 | 2.43911 | 1.30122 | 1.24725 | 3.6576 | 74.05 | -0.2441 | 0.0581 | 0.3022 | 1,161.5454 | 0.179684 | -461.345896 | -461.335816 | -461.334871 | -461.380089 | 38.25 | CC1(O)COC1(C)CO | CC1(O)COC1(C)CO | true | CCC1(C)CCC1(C)C | C1COC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
37,116 | 3.25729 | 1.78204 | 1.77599 | 1.4804 | 71.42 | -0.2326 | 0.0046 | 0.2371 | 850.4378 | 0.125991 | -400.658902 | -400.652641 | -400.651697 | -400.68915 | 26.319 | C1C=CC23OC12C1NC31 | C1=CC23OC2(C1)C1NC13 | false | C1CC23CC2(C1)C1CC13 | C1=CC23OC2(C1)C1NC13 | 121.139 | 31.0157 | -0.1919 | 2 | 1 |
94,652 | 3.68801 | 0.88753 | 0.77334 | 4.8184 | 77.64 | -0.2459 | 0.0309 | 0.2768 | 1,504.8851 | 0.169926 | -440.259751 | -440.250035 | -440.24909 | -440.296042 | 33.982 | CC1COC1COC=N | CC1COC1COC=N | true | CCCCC1CCC1C | C1COC1 | 129.159 | 33.6397 | 0.64497 | 3 | 1 |
18,634 | 3.28282 | 2.12171 | 1.83977 | 3.9973 | 56.77 | -0.2623 | -0.0022 | 0.2601 | 757.7269 | 0.108341 | -419.697897 | -419.691354 | -419.690409 | -419.728568 | 24.931 | OC1C2COC(=O)C12 | O=C1OCC2C(O)C12 | false | CC1CCC2C(C)C12 | O=C1OCC2CC12 | 114.1 | 23.9458 | -0.8499 | 3 | 1 |
106,778 | 1.89578 | 1.6824 | 1.1386 | 1.0282 | 86.94 | -0.2129 | 0.083 | 0.2959 | 1,228.3036 | 0.203726 | -388.259536 | -388.249469 | -388.248525 | -388.29441 | 37.754 | COC12CC1(C)CC2C | COC12CC1(C)CC2C | true | CCC12CC1(C)CC2C | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
64,606 | 2.19458 | 1.73096 | 1.51093 | 3.4048 | 62.45 | -0.271 | -0.0551 | 0.2159 | 943.8103 | 0.099123 | -473.873506 | -473.865299 | -473.864354 | -473.906959 | 28.844 | CC1(C=O)N=COC1=O | CC1(C=O)N=COC1=O | true | CCC1(C)CCCC1C | O=C1CN=CO1 | 127.099 | 29.053 | -0.4709 | 4 | 0 |
89,880 | 4.30345 | 0.87917 | 0.82194 | 3.9144 | 82.18 | -0.2478 | 0.0038 | 0.2516 | 1,456.7382 | 0.169936 | -403.137637 | -403.128626 | -403.127682 | -403.171745 | 33.534 | CC1CC2(CN2C=O)C1 | CC1CC2(C1)CN2C=O | false | CCC1CC12CC(C)C2 | C1CC2(C1)CN2 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
62,652 | 2.5369 | 1.57305 | 1.42355 | 2.0312 | 81.6 | -0.226 | 0.0732 | 0.2992 | 1,061.8229 | 0.180116 | -387.009666 | -387.000837 | -386.999892 | -387.042272 | 34.891 | CC1(C)C2C3OC2C13C | CC1(C)C2C3OC2C31C | false | CC1(C)C2C3CC2C31C | C1C2C3OC2C13 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
106,377 | 3.29615 | 1.16481 | 1.06768 | 1.5706 | 78.29 | -0.2547 | 0.0737 | 0.3284 | 1,208.7278 | 0.183563 | -424.209439 | -424.200834 | -424.19989 | -424.242425 | 33.927 | OCC12CC(C1)C(O)C2 | OCC12CC(O)C(C1)C2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1C2 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
56,329 | 6.76697 | 0.45762 | 0.4399 | 4.2488 | 77.89 | -0.2477 | -0.0194 | 0.2283 | 2,364.0009 | 0.168034 | -440.336546 | -440.325476 | -440.324532 | -440.375419 | 37.033 | NC(=O)CCCCC=O | NC(=O)CCCCC=O | true | CCCCCCC(C)C | 129.159 | 33.7264 | 0.231 | 2 | 1 | |
35,364 | 3.87362 | 1.4054 | 1.255 | 2.1176 | 76.37 | -0.2309 | 0.0527 | 0.2836 | 1,016.829 | 0.136782 | -384.617577 | -384.610492 | -384.609547 | -384.649012 | 28.726 | C#CC1CC2C3OC1C23 | C#CC1CC2C3OC1C23 | true | CCC1CC2C3CC1C23 | C1CC2C3OC1C23 | 120.151 | 32.581 | 0.6529 | 1 | 0 |
120,582 | 3.65069 | 0.77297 | 0.73062 | 4.8758 | 85.52 | -0.2512 | 0.0264 | 0.2776 | 1,654.4138 | 0.18067 | -383.262302 | -383.251993 | -383.251049 | -383.298 | 37.032 | CCCN1CC1(C)C#N | CCCN1CC1(C)C#N | true | CCCC1CC1(C)CC | C1CN1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
48,196 | 2.23648 | 1.32585 | 0.91903 | 4.1044 | 72.18 | -0.2597 | -0.08 | 0.1797 | 1,211.5456 | 0.083688 | -419.364243 | -419.354709 | -419.353765 | -419.400051 | 32.521 | O=CC(C#C)C(=O)C#C | C#CC(=O)C(C#C)C=O | false | CCC(C)C(CC)CC | 120.107 | 32.227 | -0.363 | 2 | 0 | |
13,666 | 5.36626 | 0.88418 | 0.81809 | 5.1444 | 73.38 | -0.26 | 0.0398 | 0.2998 | 1,387.4329 | 0.153901 | -343.981892 | -343.973134 | -343.97219 | -344.016049 | 31.003 | CC1NC1CCC#N | CC1NC1CCC#N | true | CCCCC1CC1C | C1CN1 | 110.16 | 31.2327 | 0.65048 | 2 | 1 |
129,215 | 3.19256 | 1.55005 | 1.04344 | 5.4295 | 73.27 | -0.2521 | -0.1156 | 0.1365 | 1,025.8775 | 0.079893 | -427.851527 | -427.844469 | -427.843525 | -427.883403 | 25.858 | N=C1NN=CN=C1C#N | N#Cc1ncn[nH]c1=N | false | CCC1CCCCC1C | N=c1cncn[nH]1 | 121.103 | 26.9524 | -0.84415 | 4 | 2 |
11,166 | 4.1811 | 1.6419 | 1.43838 | 2.4046 | 55.72 | -0.2964 | -0.0107 | 0.2858 | 845.2736 | 0.084543 | -414.668982 | -414.66224 | -414.661296 | -414.700493 | 23.844 | N=C1COC(O1)C#N | N#CC1OCC(=N)O1 | false | CCC1CCC(C)C1 | N=C1COCO1 | 112.088 | 24.1647 | -0.13985 | 4 | 1 |
2,380 | 4.64985 | 1.98639 | 1.74053 | 4.6502 | 58.57 | -0.2408 | 0.0232 | 0.264 | 768.579 | 0.124823 | -341.843824 | -341.835988 | -341.835044 | -341.876168 | 27.554 | CC1NC1C(N)=O | CC1NC1C(N)=O | true | CC(C)C1CC1C | C1CN1 | 100.121 | 25.5801 | -1.168 | 2 | 2 |
104,409 | 2.3462 | 1.35618 | 1.10515 | 2.5305 | 81.14 | -0.24 | 0.0645 | 0.3045 | 1,244.5995 | 0.204847 | -425.440294 | -425.430378 | -425.429434 | -425.474905 | 37.883 | CCC1(O)CCOC1C | CCC1(O)CCOC1C | true | CCC1(C)CCCC1C | C1CCOC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
85,475 | 3.18665 | 1.22127 | 0.97799 | 2.2753 | 74.14 | -0.2748 | 0.0054 | 0.2803 | 1,187.902 | 0.136822 | -418.05055 | -418.042157 | -418.041213 | -418.083834 | 31.04 | CC1OC(=N)CC1C#N | CC1OC(=N)CC1C#N | true | CCC1CC(C)CC1C | N=C1CCCO1 | 124.143 | 31.9937 | 0.91225 | 3 | 1 |
104,514 | 2.2869 | 1.17701 | 1.04562 | 4.6494 | 76.13 | -0.2365 | 0.0305 | 0.2669 | 1,253.4141 | 0.157812 | -419.181982 | -419.172181 | -419.171237 | -419.216861 | 35.491 | CN1CC1(CO)CC#N | CN1CC1(CO)CC#N | true | CCCC1(CC)CC1C | C1CN1 | 126.159 | 32.6768 | -0.42342 | 3 | 1 |
93,126 | 2.17179 | 1.52068 | 1.14548 | 2.6129 | 83.48 | -0.2385 | -0.0227 | 0.2158 | 1,170.9478 | 0.182565 | -387.121686 | -387.112681 | -387.111737 | -387.155606 | 33.986 | CC1CC=CCC1C=O | CC1CC=CCC1C=O | true | CCC1CCCCC1C | C1=CCCCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
50,286 | 2.57854 | 1.34061 | 1.03025 | 2.0167 | 67.48 | -0.2642 | -0.0535 | 0.2107 | 1,132.0258 | 0.109687 | -457.727483 | -457.719203 | -457.718259 | -457.761297 | 29.297 | O=CC1OC2CC12C=O | O=CC1OC2CC12C=O | true | CCC1CC2CC12CC | C1OC2CC12 | 126.111 | 27.839 | -0.4583 | 3 | 0 |
41,478 | 3.01526 | 1.62961 | 1.26174 | 1.5282 | 81.16 | -0.2286 | 0.0687 | 0.2973 | 1,060.8258 | 0.185114 | -387.074681 | -387.067239 | -387.066295 | -387.10671 | 30.204 | C1OC23CCCC2CC13 | C1CC2CC3COC23C1 | false | C1CC2CC3CCC23C1 | C1CC2CC3COC23C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
55,369 | 3.19222 | 1.36644 | 1.18775 | 3.5586 | 68.09 | -0.2342 | 0.0396 | 0.2737 | 1,065.5696 | 0.137638 | -455.153315 | -455.145323 | -455.144379 | -455.186365 | 30.261 | NC(=O)C1OCC2NC12 | NC(=O)C1OCC2NC21 | false | CC(C)C1CCC2CC21 | C1OCC2NC12 | 128.131 | 29.6461 | -1.7891 | 3 | 2 |
14,705 | 3.97952 | 0.99071 | 0.85328 | 2.1769 | 69.13 | -0.2662 | 0.0059 | 0.2721 | 1,336.7854 | 0.128963 | -379.930248 | -379.921271 | -379.920326 | -379.965074 | 30.286 | CCOC=NCC#N | CCOC=NCC#N | true | CCCCCCCC | 112.132 | 30.598 | 0.57478 | 3 | 0 | |
24,755 | 3.79585 | 1.23322 | 0.93081 | 5.2323 | 64.06 | -0.2897 | -0.1057 | 0.1839 | 1,114.0023 | 0.06668 | -451.588119 | -451.580997 | -451.580053 | -451.620598 | 24.665 | O=C(C#N)C1=COC=N1 | N#CC(=O)c1cocn1 | false | CCC(C)C1CCCC1 | c1cocn1 | 122.083 | 26.4465 | 0.38088 | 4 | 0 |
88,774 | 3.53075 | 1.08105 | 0.90717 | 1.1511 | 87.84 | -0.2213 | 0.0308 | 0.2521 | 1,353.4859 | 0.194726 | -367.194996 | -367.18611 | -367.185165 | -367.22902 | 33.983 | CC1CN1C1CC=CC1 | CC1CN1C1CC=CC1 | true | CC1CC1C1CCCC1 | C1=CCC(N2CC2)C1 | 123.199 | 38.33 | 1.4091 | 1 | 0 |
35,325 | 5.12999 | 0.85794 | 0.85273 | 0.8957 | 89.94 | -0.2512 | 0.0521 | 0.3033 | 1,441.1826 | 0.182108 | -349.902832 | -349.894055 | -349.893111 | -349.936424 | 34.311 | C#CC1CC2(CCC2)C1 | C#CC1CC2(CCC2)C1 | true | CCC1CC2(CCC2)C1 | C1CC2(C1)CCC2 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
128,586 | 2.8384 | 1.53288 | 1.00172 | 6.4164 | 68.78 | -0.2513 | -0.0689 | 0.1824 | 1,104.22 | 0.100583 | -473.817654 | -473.809995 | -473.809051 | -473.850092 | 27.956 | COC1=CC=NOC1=O | COc1ccnoc1=O | false | CCC1CCCCC1C | O=c1cccno1 | 127.099 | 29.325 | 0.0434 | 4 | 0 |
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