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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
24,085 | 6.69725 | 0.70381 | 0.66542 | 0.3754 | 80.62 | -0.2246 | 0.0171 | 0.2418 | 1,626.7855 | 0.135634 | -384.684919 | -384.676387 | -384.675443 | -384.719191 | 31.338 | C#CCCC1=COC=C1 | C#CCCc1ccoc1 | false | CCCCC1CCCC1 | c1ccoc1 | 120.151 | 35.862 | 1.8454 | 1 | 0 |
119,620 | 3.96047 | 0.95516 | 0.86646 | 1.6329 | 82.87 | -0.2398 | 0.0779 | 0.3176 | 1,438.0177 | 0.195596 | -404.330457 | -404.321482 | -404.320538 | -404.364438 | 33.879 | COCC12CCCC1N2 | COCC12CCCC1N2 | true | CCCC12CCCC1C2 | C1CC2NC2C1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
65,538 | 2.86233 | 1.61771 | 1.34856 | 4.4403 | 75.31 | -0.266 | 0.021 | 0.287 | 1,001.3389 | 0.148451 | -401.942828 | -401.935146 | -401.934201 | -401.974647 | 30.483 | CC1(OC2CC1C2)C#N | CC1(C#N)OC2CC1C2 | false | CCC1(C)CC2CC1C2 | C1OC2CC1C2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
55,346 | 2.50559 | 1.4659 | 1.06427 | 5.9221 | 65.73 | -0.2351 | -0.0134 | 0.2217 | 1,111.8138 | 0.122561 | -475.031674 | -475.02252 | -475.021575 | -475.06785 | 31.478 | NC(=O)C1COC1C=O | NC(=O)C1COC1C=O | true | CCC1CCC1C(C)C | C1COC1 | 129.115 | 28.4884 | -1.3144 | 3 | 1 |
82,860 | 2.56597 | 2.0182 | 1.74211 | 0.5648 | 72.31 | -0.2422 | 0.0797 | 0.322 | 893.585 | 0.162487 | -423.028247 | -423.021617 | -423.020673 | -423.058915 | 27.865 | CC1C2OC3CC1OC23 | CC1C2CC3OC1C3O2 | false | CC1C2CC3CC1C3C2 | C1C2CC3OC1C3O2 | 126.155 | 31.103 | 0.561 | 2 | 0 |
86,120 | 2.8621 | 1.3124 | 0.92016 | 3.7332 | 83.05 | -0.2349 | 0.019 | 0.2539 | 1,286.6797 | 0.171092 | -403.205228 | -403.19591 | -403.194966 | -403.239639 | 33.921 | CN1CC(C)=CCC1=O | CC1=CCC(=O)N(C)C1 | false | CC1CCC(C)C(C)C1 | O=C1CC=CCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
100,879 | 2.42365 | 0.96683 | 0.84222 | 4.2276 | 86.67 | -0.2434 | 0.03 | 0.2733 | 1,540.1849 | 0.204349 | -384.482049 | -384.470885 | -384.469941 | -384.518469 | 39.867 | CCC(C)C(NC)C#N | CCC(C)C(C#N)NC | false | CCC(C)C(CC)CC | 126.203 | 37.9157 | 1.14408 | 2 | 1 | |
3,374 | 4.70836 | 2.79817 | 2.62896 | 2.0945 | 48.74 | -0.2358 | 0.0721 | 0.3079 | 572.5891 | 0.102463 | -381.546975 | -381.541197 | -381.540253 | -381.576442 | 21.706 | OC1C2OCOC12 | OC1C2OCOC12 | true | CC1C2CCCC12 | C1OC2CC2O1 | 102.089 | 20.6198 | -0.8976 | 3 | 1 |
496 | 20.93178 | 1.40036 | 1.36378 | 2.4084 | 48.12 | -0.274 | -0.0464 | 0.2276 | 792.702 | 0.083388 | -285.313674 | -285.307112 | -285.306168 | -285.344659 | 21.004 | O=CCCC#N | N#CCCC=O | false | CCCCCC | 83.09 | 20.911 | 0.48908 | 2 | 0 | |
87,983 | 2.27451 | 1.47485 | 1.27909 | 2.8172 | 78.54 | -0.2363 | 0.0697 | 0.306 | 1,128.0545 | 0.179737 | -424.194149 | -424.184478 | -424.183534 | -424.228219 | 36.842 | CC1(C)OCC11CC1O | CC1(C)OCC12CC2O | false | CC1CC12CCC2(C)C | C1CC12COC2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
125,432 | 3.24972 | 1.42211 | 1.00143 | 2.583 | 71.31 | -0.2551 | -0.0682 | 0.1869 | 1,140.7193 | 0.110846 | -453.964386 | -453.955897 | -453.954952 | -453.998075 | 30.13 | CC1=NC(=O)C(C)=NO1 | Cc1nc(=O)c(C)no1 | false | CC1CCC(C)C(C)C1 | O=c1cnocn1 | 126.115 | 30.042 | 0.04664 | 4 | 0 |
35,127 | 5.53371 | 0.79924 | 0.76612 | 1.794 | 83.22 | -0.2505 | 0.0261 | 0.2766 | 1,519.8759 | 0.158156 | -385.821108 | -385.812264 | -385.81132 | -385.855557 | 33.04 | C#CC1CC(O1)C1CC1 | C#CC1CC(C2CC2)O1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CC2)O1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
29,543 | 3.11626 | 1.74395 | 1.13388 | 3.7399 | 80.77 | -0.2099 | -0.0068 | 0.203 | 1,044.7219 | 0.138525 | -380.927301 | -380.920055 | -380.91911 | -380.958785 | 28.42 | CC1=CCC2=NC=CN12 | CC1=CCc2nccn21 | false | CC1CCC2CCCC12 | C1=Cn2ccnc2C1 | 120.155 | 35.878 | 1.3 | 2 | 0 |
43,423 | 3.08778 | 1.50487 | 1.01177 | 3.3441 | 72.54 | -0.2632 | -0.1153 | 0.1478 | 1,065.0584 | 0.091118 | -452.809653 | -452.802491 | -452.801547 | -452.841657 | 26.751 | N=C1NC(=O)C(=O)C=C1 | N=C1C=CC(=O)C(=O)N1 | false | CC1CCC(C)C(C)C1 | N=C1C=CC(=O)C(=O)N1 | 124.099 | 30.0164 | -0.78123 | 3 | 2 |
125,347 | 3.38438 | 1.73127 | 1.1536 | 2.0442 | 73.12 | -0.2029 | 0.0016 | 0.2045 | 997.1173 | 0.116045 | -413.021947 | -413.014836 | -413.013891 | -413.053365 | 26.965 | CC1=CN=C2NN=CN12 | Cc1cnc2[nH]ncn12 | false | CC1CCC2CCCC12 | c1cn2cn[nH]c2n1 | 122.131 | 32.0747 | 0.36582 | 3 | 1 |
26,144 | 2.42556 | 1.25105 | 1.01167 | 1.9379 | 90.02 | -0.1904 | 0.0498 | 0.2402 | 1,317.0268 | 0.19397 | -367.266714 | -367.256681 | -367.255737 | -367.30215 | 37.214 | CC(C)C1=C(C)NC=C1 | Cc1[nH]ccc1C(C)C | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 123.199 | 39.6187 | 2.44652 | 0 | 1 |
23,899 | 4.80298 | 0.90909 | 0.9047 | 1.4635 | 48.18 | -0.2655 | -0.0353 | 0.2302 | 1,208.2135 | 0.090114 | -530.123573 | -530.115474 | -530.114529 | -530.157746 | 27.265 | FC(F)(F)CCC=O | O=CCCC(F)(F)F | false | CCCCC(C)(C)C | 126.077 | 21.353 | 1.5278 | 1 | 0 | |
102,311 | 2.35851 | 0.952 | 0.80184 | 4.7645 | 84.81 | -0.2291 | 0.0316 | 0.2607 | 1,553.8413 | 0.193047 | -400.514448 | -400.503585 | -400.502641 | -400.550802 | 38.511 | CNC(CN(C)C)C#N | CNC(C#N)CN(C)C | false | CCC(CC)CC(C)C | 127.191 | 37.0147 | -0.34042 | 3 | 1 | |
114,182 | 3.49882 | 1.06444 | 0.90484 | 3.9425 | 81.55 | -0.2312 | -0.0267 | 0.2045 | 1,351.4671 | 0.17016 | -403.132668 | -403.123472 | -403.122528 | -403.167127 | 33.935 | CCC1CC2(CN2)C1=O | CCC1CC2(CN2)C1=O | true | CCC1CC2(CC2)C1C | O=C1CCC12CN2 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
38,156 | 2.31194 | 1.99147 | 1.35508 | 1.5403 | 85.24 | -0.2079 | -0.0432 | 0.1647 | 989.6703 | 0.150687 | -364.786213 | -364.778969 | -364.778025 | -364.81746 | 29.423 | N1C2C=CC=CC=CC12 | C1=CC=CC2NC2C=C1 | false | C1CCCC2CC2CC1 | C1=CC=CC2NC2C=C1 | 119.167 | 38.1317 | 1.009 | 1 | 1 |
13,727 | 5.61108 | 0.80573 | 0.75729 | 2.1434 | 72.76 | -0.2473 | 0.0809 | 0.3282 | 1,533.9294 | 0.175201 | -386.107379 | -386.097865 | -386.096921 | -386.142449 | 33.535 | COCCC1CC1O | COCCC1CC1O | true | CCCCC1CC1C | C1CC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
26,508 | 3.70612 | 1.26979 | 1.02822 | 3.5768 | 75 | -0.2104 | 0.0319 | 0.2424 | 1,145.3657 | 0.137406 | -418.029222 | -418.021334 | -418.02039 | -418.061748 | 30.672 | OC1(CC1)C1=CNC=N1 | OC1(c2c[nH]cn2)CC1 | false | CC1(C2CCCC2)CC1 | c1nc(C2CC2)c[nH]1 | 124.143 | 31.7185 | 0.3911 | 2 | 2 |
66,725 | 1.9081 | 1.79923 | 1.79058 | 2.1039 | 82.76 | -0.1995 | 0.0732 | 0.2727 | 1,017.5235 | 0.168741 | -365.910869 | -365.901945 | -365.901001 | -365.943805 | 34.073 | CC12C3C4N3C1(C)C24C | CC12C3C4N3C1(C)C42C | false | CC12C3C4C3C1(C)C42C | C12C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
39,197 | 2.64112 | 2.18508 | 1.86618 | 1.3692 | 77.72 | -0.24 | 0.0053 | 0.2453 | 851.2036 | 0.16392 | -385.882347 | -385.876306 | -385.875362 | -385.912234 | 26.753 | C1C2COC3C=CC2C13 | C1=CC2C3COC1C2C3 | false | C1CC2CCC3C1CC23 | C1=CC2C3COC1C2C3 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
96,527 | 2.44896 | 1.57392 | 1.15868 | 2.0053 | 74.07 | -0.2418 | -0.0037 | 0.2381 | 1,118.9192 | 0.172915 | -440.314605 | -440.305868 | -440.304924 | -440.34807 | 33.111 | NC1CCCCOC1=O | NC1CCCCOC1=O | true | CC1CCCCCC1C | O=C1CCCCCO1 | 129.159 | 32.7854 | 0.0408 | 3 | 1 |
133,193 | 3.08002 | 1.37411 | 0.95582 | 2.9261 | 75.24 | -0.2129 | -0.0482 | 0.1647 | 1,157.0746 | 0.113028 | -458.107719 | -458.099885 | -458.098941 | -458.140125 | 29.557 | CC1=NNC(=N)C(F)=C1 | Cc1cc(F)c(=N)[nH]n1 | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 127.122 | 29.1374 | 0.33669 | 2 | 2 |
60,827 | 3.58339 | 0.90761 | 0.86887 | 2.0556 | 72.65 | -0.266 | -0.0396 | 0.2265 | 1,395.9787 | 0.157131 | -460.152593 | -460.143122 | -460.142178 | -460.187405 | 34.73 | OC(C=O)C(O)C1CC1 | O=CC(O)C(O)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
118,264 | 4.13327 | 0.54718 | 0.50242 | 0.9236 | 96.5 | -0.2562 | 0.0595 | 0.3158 | 2,256.9646 | 0.225893 | -352.338208 | -352.326447 | -352.325503 | -352.376277 | 42.169 | CCCC(C)CCC#C | C#CCCC(C)CCC | false | CCCCC(C)CCC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
79,906 | 2.48862 | 1.48575 | 1.28447 | 3.2386 | 82.31 | -0.2334 | -0.0453 | 0.1881 | 1,101.2004 | 0.159093 | -385.922663 | -385.914027 | -385.913083 | -385.955839 | 32.619 | CC1C2C=C(C)C(=O)C12 | CC1=CC2C(C)C2C1=O | false | CC1CC2C(C)C2C1C | O=C1C=CC2CC12 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
126,386 | 3.43509 | 1.10107 | 0.88824 | 3.1658 | 75.95 | -0.2116 | 0.0212 | 0.2328 | 1,335.9006 | 0.148305 | -435.326121 | -435.316881 | -435.315937 | -435.360726 | 32.794 | CCC1=NN(C)C(=O)N1 | CCc1nn(C)c(=O)[nH]1 | false | CCC1CC(C)C(C)C1 | O=c1[nH]cn[nH]1 | 127.147 | 33.2067 | -0.3292 | 3 | 1 |
18,847 | 4.02865 | 2.49477 | 2.07246 | 4.0198 | 61.06 | -0.2407 | -0.0313 | 0.2094 | 667.7867 | 0.097102 | -361.43558 | -361.430097 | -361.429152 | -361.464963 | 22.137 | O=C1C2C=CC3C2N13 | O=C1C2C=CC3C2N13 | true | CC1C2CCC3C1C23 | O=C1C2C=CC3C2N13 | 107.112 | 27.052 | -0.2346 | 1 | 0 |
44,513 | 4.60147 | 1.413 | 1.23272 | 2.9487 | 68.57 | -0.242 | 0.0534 | 0.2953 | 979.1819 | 0.127942 | -434.045787 | -434.03894 | -434.037996 | -434.077299 | 27.215 | O=C1NC2C3NC2C3N1 | O=C1NC2C3NC2C3N1 | true | CC1CC2C3CC2C3C1 | O=C1NC2C3NC2C3N1 | 125.131 | 29.9551 | -1.6096 | 2 | 3 |
73,186 | 2.45785 | 1.4625 | 1.34137 | 2.4569 | 73.92 | -0.2408 | 0.0152 | 0.256 | 1,046.9528 | 0.133799 | -421.750848 | -421.742326 | -421.741382 | -421.784062 | 32.342 | OC12CCC1OC2C#C | C#CC1OC2CCC12O | false | CCC1CC2CCC12C | C1CC2OCC12 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
16,722 | 6.59883 | 1.4922 | 1.33141 | 5.1085 | 65.55 | -0.2464 | -0.0486 | 0.1978 | 877.2133 | 0.097443 | -357.644015 | -357.63763 | -357.636686 | -357.674438 | 24.319 | N#CC1=NC2CC2N1 | N#CC1=NC2CC2N1 | true | CCC1CC2CC2C1 | C1=NC2CC2N1 | 107.116 | 28.3767 | -0.34742 | 3 | 1 |
131,484 | 3.98921 | 1.15062 | 0.96815 | 5.1657 | 67.42 | -0.249 | -0.0308 | 0.2182 | 1,165.5988 | 0.112376 | -453.898952 | -453.891327 | -453.890382 | -453.931854 | 28.395 | OC1CC1C1=CON=N1 | OC1CC1c1conn1 | false | CC1CC1C1CCCC1 | c1onnc1C1CC1 | 126.115 | 27.6628 | -0.0822 | 4 | 1 |
68,625 | 2.39209 | 1.62944 | 1.34608 | 1.6924 | 80.75 | -0.2498 | 0.047 | 0.2968 | 1,041.0956 | 0.159442 | -385.850542 | -385.842291 | -385.841347 | -385.882921 | 32.942 | OC12CC(CC1)C2C#C | C#CC1C2CCC1(O)C2 | false | CCC1C2CCC1(C)C2 | C1CC2CC1C2 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
120,654 | 4.54261 | 0.72473 | 0.68287 | 2.0146 | 83.55 | -0.2412 | 0.0619 | 0.3031 | 1,735.8436 | 0.193598 | -404.303429 | -404.293781 | -404.292837 | -404.338749 | 35.158 | CCCC1NC11COC1 | CCCC1NC12COC2 | false | CCCC1CC12CCC2 | C1NC12COC2 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
15,649 | 3.43585 | 1.82679 | 1.26302 | 5.0416 | 63.83 | -0.2382 | -0.0139 | 0.2243 | 918.8764 | 0.120703 | -395.99678 | -395.989376 | -395.988432 | -396.028728 | 27.183 | OCC1N=CNC1=N | N=C1NC=NC1CO | false | CCC1CCCC1C | N=C1CN=CN1 | 113.12 | 30.2282 | -1.04393 | 3 | 3 |
13,632 | 2.80813 | 1.56451 | 1.18067 | 1.1503 | 79.01 | -0.2449 | 0.0805 | 0.3255 | 1,133.5263 | 0.198378 | -350.187024 | -350.177226 | -350.176282 | -350.221669 | 35.574 | COC(C)C1CC1C | COC(C)C1CC1C | true | CCC(C)C1CC1C | C1CC1 | 114.188 | 33.742 | 1.6773 | 1 | 0 |
64,062 | 2.42153 | 1.50556 | 1.17572 | 4.4635 | 75.38 | -0.2282 | -0.0866 | 0.1417 | 1,122.1155 | 0.157529 | -423.075112 | -423.065969 | -423.065025 | -423.108856 | 34.237 | CC1(C)CCC(=O)C1=O | CC1(C)CCC(=O)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCCC1=O | 126.155 | 33.029 | 0.9446 | 2 | 0 |
116,981 | 6.98968 | 0.39637 | 0.38639 | 2.0041 | 83.15 | -0.2466 | -0.0269 | 0.2197 | 2,697.8341 | 0.155778 | -423.003971 | -422.992918 | -422.991974 | -423.043819 | 36.424 | OCCC#CCCC=O | O=CCCC#CCCO | false | CCCCCCCCC | 126.155 | 34.7768 | 0.3513 | 2 | 1 | |
106,749 | 2.13907 | 1.60286 | 1.07213 | 3.0255 | 76.85 | -0.2363 | -0.0215 | 0.2148 | 1,188.572 | 0.156254 | -423.022612 | -423.013181 | -423.012237 | -423.05709 | 34.528 | CCC12OC1(C)CC2=O | CCC12OC1(C)CC2=O | true | CCC12CC1(C)CC2C | O=C1CC2OC12 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
114,962 | 3.97809 | 0.808 | 0.75782 | 2.4296 | 81.07 | -0.2224 | 0.0375 | 0.2599 | 1,556.7013 | 0.18207 | -424.228684 | -424.218885 | -424.217941 | -424.263903 | 35.68 | OCC1CC=C(CO)C1 | OCC1=CCC(CO)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 128.171 | 34.9786 | 0.3074 | 2 | 2 |
50,029 | 3.12158 | 1.27171 | 1.0449 | 4.6819 | 72.82 | -0.2527 | -0.049 | 0.2037 | 1,143.8078 | 0.12269 | -437.883036 | -437.874704 | -437.87376 | -437.916612 | 30.009 | O=CN1CC11CCC1=O | O=CN1CC12CCC2=O | false | CCC1CC12CCC2C | O=C1CCC12CN2 | 125.127 | 29.742 | -0.4399 | 2 | 0 |
110,098 | 1.68564 | 1.26355 | 0.90382 | 1.3779 | 89.79 | -0.2378 | 0.0754 | 0.3132 | 1,491.0816 | 0.226058 | -389.488546 | -389.477136 | -389.476192 | -389.524937 | 42.123 | CCC1C(CC)C1(C)O | CCC1C(CC)C1(C)O | true | CCC1C(CC)C1(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
109,482 | 2.09233 | 1.81673 | 1.05684 | 2.2444 | 76.69 | -0.2359 | 0.0058 | 0.2417 | 1,142.2768 | 0.149224 | -435.309586 | -435.300917 | -435.299972 | -435.343551 | 31.722 | CCN1C(=N)COC1=N | CCN1C(=N)COC1=N | true | CCC1C(C)CCC1C | N=C1COC(=N)N1 | 127.147 | 33.7854 | 0.25054 | 3 | 2 |
45,435 | 2.62182 | 1.68043 | 1.66142 | 1.1687 | 66.57 | -0.2486 | -0.0249 | 0.2237 | 913.245 | 0.138193 | -458.989236 | -458.982192 | -458.981247 | -459.021059 | 27.414 | O=C1CC2OCC1CO2 | O=C1CC2OCC1CO2 | true | CC1CC2CCC1CC2 | O=C1CC2OCC1CO2 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
90,227 | 2.52275 | 1.70016 | 1.52425 | 1.596 | 81.02 | -0.226 | 0.0636 | 0.2896 | 1,020.0028 | 0.182531 | -387.023616 | -387.01555 | -387.014606 | -387.055783 | 32.622 | CC1OC23CCC12CC3 | CC1OC23CCC12CC3 | true | CC1CC23CCC12CC3 | C1CC23CCC12CO3 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
27,107 | 3.28726 | 1.17201 | 0.89625 | 2.3267 | 70.83 | -0.2362 | -0.0032 | 0.233 | 1,247.0243 | 0.112169 | -453.970354 | -453.96192 | -453.960976 | -454.004876 | 29.217 | CC1=C(OC=N)OC=N1 | Cc1ncoc1OC=N | false | CCCC1CCCC1C | c1cocn1 | 126.115 | 30.6517 | 0.96889 | 4 | 1 |
19,633 | 6.02011 | 1.72001 | 1.65451 | 0.9199 | 72.63 | -0.2164 | 0.0314 | 0.2478 | 793.1604 | 0.106316 | -308.12103 | -308.114868 | -308.113923 | -308.150967 | 25.112 | C#CC12C3C4C3C1C24 | C#CC12C3C4C3C1C42 | false | CCC12C3C4C3C1C42 | C12C3C1C1C2C31 | 102.136 | 28.716 | 0.7414 | 0 | 0 |
88,664 | 3.10058 | 1.07057 | 1.01691 | 3.1419 | 83.46 | -0.2329 | 0.0814 | 0.3143 | 1,312.0269 | 0.194093 | -404.304932 | -404.295872 | -404.294928 | -404.338777 | 35.136 | CC1CN1C1CC(O)C1 | CC1CN1C1CC(O)C1 | true | CC1CC(C2CC2C)C1 | C1CC(N2CC2)C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
95,004 | 2.98237 | 1.64184 | 1.34138 | 1.2115 | 81.96 | -0.2409 | 0.0893 | 0.3302 | 1,037.7324 | 0.185185 | -387.050619 | -387.043268 | -387.042324 | -387.082116 | 30.256 | CC1OCC2C3CC2C13 | CC1OCC2C3CC2C13 | true | CC1CCC2C3CC2C13 | C1OCC2C3CC2C13 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
11 | 57.22434 | 10.11122 | 9.07368 | 2.5682 | 25.11 | -0.254 | -0.0198 | 0.2342 | 166.9728 | 0.055355 | -153.787612 | -153.783728 | -153.782784 | -153.812518 | 11.219 | CC=O | CC=O | true | CCC | 44.053 | 11.738 | 0.2052 | 1 | 0 | |
103,957 | 2.04434 | 1.7387 | 1.21166 | 1.7139 | 81.55 | -0.222 | 0.0618 | 0.2838 | 1,139.2344 | 0.193484 | -404.295241 | -404.285861 | -404.284917 | -404.328745 | 36.637 | CC1C2CC(C)(CO)N12 | CC1C2CC(C)(CO)N12 | true | CCC1(C)CC2C(C)C21 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
8,898 | 3.95432 | 1.23676 | 1.01041 | 2.8376 | 58.18 | -0.2606 | -0.0049 | 0.2556 | 1,138.4722 | 0.128614 | -458.037488 | -458.028414 | -458.02747 | -458.071764 | 31.237 | COC(=O)C(O)CO | COC(=O)C(O)CO | true | CCC(C)C(C)CC | 120.104 | 25.1086 | -1.4874 | 4 | 2 | |
125,662 | 3.51768 | 1.73002 | 1.16813 | 4.6024 | 68.44 | -0.2266 | -0.0152 | 0.2114 | 970.9497 | 0.103677 | -429.055421 | -429.048358 | -429.047414 | -429.08688 | 26.295 | CC1=NNC2=NN=CN12 | Cc1n[nH]c2nncn12 | false | CC1CCC2CCCC12 | c1nnc2[nH]ncn12 | 123.119 | 29.8697 | -0.23918 | 4 | 1 |
100,276 | 2.1582 | 1.44538 | 1.06574 | 4.8072 | 71.13 | -0.2439 | 0.0171 | 0.261 | 1,207.9879 | 0.169936 | -477.458766 | -477.448756 | -477.447812 | -477.49364 | 37.159 | CCC(O)(C[NH3+])C([O-])=O | CCC(O)(C[NH3+])C(=O)[O-] | false | CCC(C)(CC)C(C)C | 133.147 | 28.0029 | -2.8807 | 3 | 2 | |
60,723 | 3.26943 | 1.0955 | 0.89865 | 5.2665 | 69.5 | -0.2501 | -0.0506 | 0.1995 | 1,260.8048 | 0.123544 | -471.257328 | -471.247686 | -471.246742 | -471.29248 | 33.625 | CN(C=O)C(=N)C(N)=O | CN(C=O)C(=N)C(N)=O | true | CCC(C)C(C)C(C)C | 129.119 | 30.7481 | -1.46283 | 3 | 2 | |
23,771 | 3.35865 | 2.41815 | 1.40592 | 3.2342 | 61.75 | -0.213 | -0.05 | 0.1629 | 786.9668 | 0.086111 | -418.841661 | -418.835587 | -418.834642 | -418.871908 | 23.302 | FC1=NC=CNC1=N | N=c1[nH]ccnc1F | false | CC1CCCCC1C | N=c1cncc[nH]1 | 113.095 | 24.4004 | 0.02827 | 2 | 2 |
52,366 | 6.21596 | 0.5765 | 0.53102 | 2.8715 | 70.41 | -0.2776 | -0.098 | 0.1797 | 1,913.6 | 0.10993 | -453.954093 | -453.94431 | -453.943366 | -453.991301 | 31.719 | N=COCCC(=O)C#N | N#CC(=O)CCOC=N | false | CCCCCC(C)CC | 126.115 | 29.9727 | 0.09285 | 4 | 1 | |
131,380 | 3.5755 | 1.76645 | 1.1829 | 2.5399 | 65.04 | -0.2056 | 0.0121 | 0.2178 | 933.7107 | 0.092752 | -448.950671 | -448.944054 | -448.94311 | -448.981475 | 25.689 | OC1=NNC2=NC=CN12 | Oc1n[nH]c2nccn12 | false | CC1CCC2CCCC12 | c1cn2cn[nH]c2n1 | 124.103 | 29.0025 | -0.237 | 4 | 2 |
115,525 | 2.73794 | 1.08256 | 1.02942 | 3.9469 | 76.08 | -0.2485 | 0.0231 | 0.2716 | 1,261.5673 | 0.158693 | -419.191901 | -419.182282 | -419.181338 | -419.226323 | 35.005 | CC1(NCC1CO)C#N | CC1(C#N)NCC1CO | false | CCC1CCC1(C)CC | C1CNC1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
100,812 | 3.87399 | 0.76725 | 0.67447 | 0.7628 | 81.45 | -0.2491 | 0.0497 | 0.2989 | 1,691.1242 | 0.178285 | -424.191782 | -424.180557 | -424.179612 | -424.2284 | 40.478 | CCC(O)C(O)CC#C | C#CCC(O)C(O)CC | false | CCCC(C)C(C)CC | 128.171 | 35.7546 | 0.1415 | 2 | 2 | |
123,838 | 3.74416 | 1.49725 | 1.09878 | 4.9035 | 80 | -0.2235 | -0.0356 | 0.1879 | 1,066.9527 | 0.140014 | -380.911307 | -380.904611 | -380.903667 | -380.942421 | 26.512 | C1CC2=CN=NC=C2C1 | c1nncc2c1CCC2 | false | C1CCC2CCCC2C1 | c1nncc2c1CCC2 | 120.155 | 34.057 | 0.9653 | 2 | 0 |
30,765 | 2.87852 | 1.19739 | 0.91732 | 1.9923 | 91.21 | -0.1874 | 0.0512 | 0.2386 | 1,368.2313 | 0.193808 | -367.262668 | -367.25248 | -367.251535 | -367.298323 | 36.859 | CCC1=C(C)N(C)C=C1 | CCc1ccn(C)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 123.199 | 39.528 | 1.89592 | 1 | 0 |
30,137 | 3.74868 | 1.07028 | 1.05901 | 0.8731 | 74.06 | -0.2323 | 0.005 | 0.2372 | 1,201.6557 | 0.137646 | -418.014085 | -418.00624 | -418.005295 | -418.047126 | 29.174 | CC1NC1C1=COC=N1 | CC1NC1c1cocn1 | false | CC1CC1C1CCCC1 | c1nc(C2CN2)co1 | 124.143 | 31.8417 | 0.7074 | 3 | 1 |
41,287 | 2.95807 | 2.10822 | 1.83902 | 2.1306 | 70.58 | -0.2386 | 0.059 | 0.2976 | 821.979 | 0.138053 | -421.729009 | -421.723057 | -421.722113 | -421.758873 | 25.896 | C1OC23CC4CC12OC34 | C1OC23CC4CC12OC43 | false | C1CC23CC4CC12CC43 | C1OC23CC4CC12OC43 | 124.139 | 29.011 | 0.3166 | 2 | 0 |
77,110 | 3.35219 | 1.11936 | 0.93353 | 2.9415 | 70.68 | -0.2747 | 0.0228 | 0.2975 | 1,218.9563 | 0.123323 | -437.861096 | -437.852695 | -437.85175 | -437.894346 | 31.016 | OC1C(CC11CO1)C#N | N#CC1CC2(CO2)C1O | false | CCC1CC2(CC2)C1C | C1CC2(C1)CO2 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
59,027 | 3.0035 | 1.18211 | 1.05596 | 1.7147 | 84.25 | -0.2262 | 0.0192 | 0.2455 | 1,251.8309 | 0.182614 | -387.090647 | -387.081666 | -387.080722 | -387.124398 | 34.56 | CC(O)C1=CCC2CC12 | CC(O)C1=CCC2CC12 | true | CC(C)C1CCC2CC21 | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
52,844 | 3.20087 | 0.91702 | 0.87855 | 0.1318 | 93.73 | -0.2341 | 0.0227 | 0.2569 | 1,484.3727 | 0.181528 | -349.950103 | -349.940182 | -349.939238 | -349.98607 | 36.113 | CC#CC1(C)CCC=C1 | CC#CC1(C)C=CCC1 | false | CCCC1(C)CCCC1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
86 | 6.14183 | 5.17679 | 3.79297 | 0.1068 | 52.92 | -0.2633 | 0.0893 | 0.3526 | 439.1643 | 0.137025 | -196.409349 | -196.403398 | -196.402453 | -196.437676 | 22.258 | CC1(C)CC1 | CC1(C)CC1 | true | CC1(C)CC1 | C1CC1 | 70.135 | 23.015 | 1.8064 | 0 | 0 |
38,144 | 2.77145 | 1.91965 | 1.39545 | 1.1764 | 79.25 | -0.2163 | 0.0158 | 0.2321 | 966.395 | 0.162233 | -385.889597 | -385.882693 | -385.881749 | -385.920672 | 28.643 | C1C2C=CC3CCOC123 | C1=CC2CC23OCCC13 | false | C1CC2CCC3CC23C1 | C1=CC2CC23OCCC13 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
3,347 | 5.32607 | 2.62655 | 1.94183 | 0.3901 | 70.63 | -0.2207 | 0.0257 | 0.2464 | 697.5146 | 0.150774 | -272.569586 | -272.563644 | -272.5627 | -272.599063 | 23.76 | C1CC2=CCCC12 | C1=C2CCC2CC1 | false | C1CC2CCC2C1 | C1=C2CCC2CC1 | 94.157 | 30.041 | 2.1166 | 0 | 0 |
36,007 | 2.22296 | 1.33747 | 0.87354 | 1.05 | 84.16 | -0.2396 | 0.0342 | 0.2738 | 1,306.1753 | 0.14433 | -364.704224 | -364.694644 | -364.6937 | -364.738896 | 35.409 | C#CCC(C#C)N1CC1 | C#CCC(C#C)N1CC1 | true | CCCC(CC)C1CC1 | C1CN1 | 119.167 | 37.644 | 0.3271 | 1 | 0 |
1,218 | 6.60328 | 1.4864 | 1.41258 | 4.0484 | 47.92 | -0.2932 | 0.0042 | 0.2974 | 825.4474 | 0.078117 | -376.622353 | -376.615107 | -376.614163 | -376.655056 | 24.187 | NC(=O)OCC#N | N#CCOC(N)=O | false | CCCCC(C)C | 100.077 | 21.1484 | -0.39472 | 3 | 1 | |
100,838 | 3.55141 | 0.75494 | 0.65705 | 3.1056 | 83.85 | -0.2476 | -0.019 | 0.2287 | 1,737.764 | 0.201358 | -425.432698 | -425.421208 | -425.420264 | -425.470387 | 40.025 | COC(C)C(C)CC=O | COC(C)C(C)CC=O | true | CCCC(C)C(C)CC | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
31,238 | 2.48272 | 1.27695 | 0.90667 | 1.8398 | 80.29 | -0.187 | 0.0138 | 0.2008 | 1,330.9464 | 0.15973 | -419.239819 | -419.230391 | -419.229446 | -419.275226 | 33.366 | CCC1=C(NC)N=CO1 | CCc1ocnc1NC | false | CCC1CCCC1CC | c1cocn1 | 126.159 | 35.4277 | 1.2787 | 3 | 1 |
62,837 | 2.57987 | 1.78835 | 1.49801 | 0.282 | 79.69 | -0.2232 | 0.0284 | 0.2516 | 989.223 | 0.169827 | -402.967257 | -402.959188 | -402.958243 | -402.999055 | 33.044 | CC1(C)N2CC11OCC21 | CC1(C)N2CC13OCC23 | false | CC1(C)C2CC13CCC23 | C1OC23CN(C2)C13 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
72,963 | 2.60547 | 1.52767 | 1.20265 | 4.366 | 77.25 | -0.228 | 0.0205 | 0.2485 | 1,076.6926 | 0.147978 | -398.086675 | -398.077788 | -398.076844 | -398.119732 | 33.547 | CC12CNC1C2(N)C#N | CC12CNC1C2(N)C#N | true | CCC1(C)C2CCC21C | C1NC2CC12 | 123.159 | 32.4291 | -0.80082 | 3 | 2 |
127,519 | 3.18495 | 1.44881 | 1.00202 | 2.8053 | 72.3 | -0.2188 | -0.0587 | 0.1601 | 1,108.6773 | 0.113541 | -453.991695 | -453.983793 | -453.982849 | -454.024444 | 29.332 | CN1N=C(O)C=CC1=O | Cn1nc(O)ccc1=O | false | CC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 126.115 | 31.1428 | -0.5141 | 4 | 1 |
114,010 | 2.30704 | 1.119 | 0.83157 | 3.0146 | 80.67 | -0.2275 | 0.0282 | 0.2557 | 1,434.3669 | 0.181837 | -420.401001 | -420.390917 | -420.389973 | -420.437476 | 35.814 | CCN1CC1CNC=O | CCN1CC1CNC=O | true | CCCCC1CC1CC | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
12,494 | 3.42561 | 1.95142 | 1.39742 | 4.3235 | 60.9 | -0.2545 | 0.0113 | 0.2658 | 879.1536 | 0.131789 | -420.899405 | -420.892205 | -420.891261 | -420.931315 | 26.464 | O=C1COCCCO1 | O=C1COCCCO1 | true | CC1CCCCCC1 | O=C1COCCCO1 | 116.116 | 26.395 | -0.0501 | 3 | 0 |
103,115 | 2.82594 | 1.12193 | 1.01006 | 4.6285 | 70.08 | -0.2516 | 0.0232 | 0.2748 | 1,213.9784 | 0.135391 | -455.12814 | -455.118858 | -455.117914 | -455.162075 | 34.355 | NC1(CO)C(O)C1C#N | N#CC1C(O)C1(N)CO | false | CCC1C(C)C1(C)CC | C1CC1 | 128.131 | 29.114 | -1.80952 | 4 | 3 |
60,509 | 3.64956 | 1.04602 | 0.87211 | 5.3227 | 77.35 | -0.2543 | -0.0487 | 0.2056 | 1,307.3376 | 0.135244 | -418.018317 | -418.009098 | -418.008154 | -418.053429 | 32.622 | CN(C1CC1)C(=O)C#N | CN(C(=O)C#N)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 124.143 | 31.405 | 0.13078 | 2 | 0 |
59,522 | 3.66878 | 1.00133 | 0.88265 | 2.5944 | 83.03 | -0.2194 | 0.0743 | 0.2937 | 1,407.3377 | 0.193013 | -404.310232 | -404.300528 | -404.299583 | -404.344459 | 37.036 | CC(O)C1CC2(C)NC12 | CC(O)C1CC2(C)NC12 | true | CC(C)C1CC2(C)CC12 | C1CC2NC12 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
8,394 | 4.01901 | 1.64543 | 1.42946 | 2.2779 | 68.52 | -0.2231 | -0.0256 | 0.1975 | 917.4407 | 0.14199 | -363.797481 | -363.789874 | -363.78893 | -363.830458 | 27.827 | CC(=O)C12CN(C1)C2 | CC(=O)C12CN(C1)C2 | true | CC(C)C12CC(C1)C2 | C1C2CN1C2 | 111.144 | 29.554 | -0.109 | 2 | 0 |
76,288 | 2.38611 | 1.68541 | 1.11145 | 2.1967 | 66.07 | -0.2572 | -0.018 | 0.2392 | 1,064.5674 | 0.126344 | -471.239992 | -471.231584 | -471.23064 | -471.273296 | 31.102 | NC1C(N)C(=O)OC1=N | N=C1OC(=O)C(N)C1N | false | CC1CC(C)C(C)C1C | N=C1CCC(=O)O1 | 129.119 | 29.7695 | -1.82493 | 5 | 3 |
28,149 | 5.44687 | 1.33428 | 1.07174 | 1.4866 | 65.6 | -0.1857 | 0.0262 | 0.2119 | 1,012.5789 | 0.093431 | -448.976077 | -448.969433 | -448.968489 | -449.006857 | 25.974 | OC1=NC2=C(N1)N=CN2 | Oc1nc2[nH]cnc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2[nH]cnc2[nH]1 | 124.103 | 29.9042 | -0.0084 | 3 | 3 |
119,954 | 2.45565 | 1.00914 | 0.91514 | 1.5759 | 85.48 | -0.2284 | -0.0331 | 0.1953 | 1,447.4567 | 0.191766 | -404.333865 | -404.323466 | -404.322522 | -404.369561 | 37.403 | CCCN1C(C)C1C=O | CCCN1C(C)C1C=O | true | CCCC1C(C)C1CC | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
94,564 | 2.77426 | 1.25379 | 1.10975 | 1.5767 | 85.26 | -0.2427 | 0.077 | 0.3197 | 1,244.4231 | 0.206484 | -388.265553 | -388.256494 | -388.25555 | -388.299595 | 34.405 | CC1CCC1C1CCO1 | CC1CCC1C1CCO1 | true | CC1CCC1C1CCC1 | C1CC(C2CCO2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
34,332 | 2.92231 | 1.59061 | 1.30212 | 1.2228 | 78.17 | -0.2442 | 0.0307 | 0.275 | 1,005.2298 | 0.135124 | -384.593624 | -384.586115 | -384.585171 | -384.625316 | 30.183 | C#CC12CCC1C1OC21 | C#CC12CCC1C1OC12 | false | CCC12CCC1C1CC12 | C1CC2C1C1OC21 | 120.151 | 32.651 | 0.797 | 1 | 0 |
132,356 | 1.9602 | 1.73364 | 0.92524 | 1.2547 | 71.84 | -0.238 | -0.0171 | 0.2209 | 1,175.1638 | 0.112676 | -461.993921 | -461.98617 | -461.985226 | -462.026517 | 29.261 | CC1=CC(F)=CC(O)=N1 | Cc1cc(F)cc(O)n1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
22,237 | 2.13514 | 0.9919 | 0.75557 | 1.4322 | 81.89 | -0.2406 | 0.0173 | 0.2579 | 1,605.7355 | 0.190611 | -441.451323 | -441.440079 | -441.439135 | -441.487868 | 40.546 | CCCC(=NO)C(C)O | CCCC(=NO)C(C)O | true | CCCC(CC)C(C)C | 131.175 | 35.8103 | 0.9975 | 3 | 2 | |
74,255 | 3.33843 | 1.36615 | 1.12763 | 5.0655 | 70.42 | -0.2492 | 0.014 | 0.2632 | 1,057.3738 | 0.115044 | -412.990795 | -412.983266 | -412.982322 | -413.02283 | 28.756 | NC1=NC(C#N)C2CN12 | N#CC1N=C(N)N2CC12 | false | CCC1CC(C)C2CC12 | C1=NCC2CN12 | 122.131 | 31.5174 | -1.10892 | 4 | 1 |
78,353 | 2.51147 | 1.3445 | 1.06641 | 0.2563 | 90.58 | -0.2374 | 0.0964 | 0.3338 | 1,271.2174 | 0.205168 | -351.119502 | -351.110339 | -351.109394 | -351.15278 | 36.152 | CC1C2C1C1(CC1)C2C | CC1C2C(C)C3(CC3)C12 | false | CC1C2C(C)C3(CC3)C12 | C1C2CC3(CC3)C12 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
42,001 | 3.36647 | 1.44683 | 1.07691 | 2.0582 | 77.51 | -0.2416 | 0.0112 | 0.2527 | 1,117.506 | 0.162037 | -423.031346 | -423.023943 | -423.022999 | -423.063281 | 29.006 | C1OCC2=CCCOC12 | C1=C2COCC2OCC1 | false | C1CCC2CCCC2C1 | C1=C2COCC2OCC1 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
83,871 | 1.92253 | 1.86841 | 1.26618 | 0.3141 | 77.6 | -0.2408 | 0.0643 | 0.3052 | 1,094.8166 | 0.184124 | -424.207592 | -424.198958 | -424.198014 | -424.240514 | 33.653 | CC1C2COCC(O)C12 | CC1C2COCC(O)C12 | true | CC1CCCC2C(C)C12 | C1CC2CC2CO1 | 128.171 | 32.9698 | 0.2596 | 2 | 1 |
17,846 | 4.59254 | 1.89566 | 1.6288 | 1.5507 | 71.8 | -0.2353 | 0.0984 | 0.3337 | 841.4653 | 0.155549 | -347.736865 | -347.730348 | -347.729404 | -347.767594 | 26.038 | C1CC2(O1)C1CC2C1 | C1CC2(O1)C1CC2C1 | true | C1CC2(C1)C1CC2C1 | C1CC2(O1)C1CC2C1 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
45,709 | 3.15467 | 1.69248 | 1.12693 | 3.7075 | 66.9 | -0.2444 | -0.0016 | 0.2428 | 1,009.5218 | 0.115658 | -453.999447 | -453.992382 | -453.991438 | -454.031461 | 25.878 | O=C1CN=C2OCCN12 | O=C1CN=C2OCCN12 | true | CC1CCC2CCCC12 | O=C1CN=C2OCCN12 | 126.115 | 29.967 | -0.7852 | 3 | 0 |
4,071 | 4.59144 | 1.06393 | 0.99145 | 1.9976 | 68.25 | -0.2421 | 0.0128 | 0.255 | 1,204.5242 | 0.13956 | -400.936401 | -400.927445 | -400.926501 | -400.971353 | 31.217 | CC(CC1CO1)=NO | CC(CC1CO1)=NO | true | CCC(C)CC1CC1 | C1CO1 | 115.132 | 29.2525 | 0.6254 | 3 | 1 |
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