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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
52,861 | 2.17093 | 0.89479 | 0.67236 | 0.0696 | 96.02 | -0.2178 | 0.0415 | 0.2593 | 1,742.5493 | 0.155866 | -348.697198 | -348.686251 | -348.685306 | -348.736839 | 37.112 | CC#CC1(CC1)C#CC | CC#CC1(C#CC)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
130,640 | 3.15388 | 1.79346 | 1.15962 | 6.0592 | 68.73 | -0.2708 | -0.0591 | 0.2116 | 970.8076 | 0.103761 | -432.899567 | -432.89295 | -432.892006 | -432.931143 | 24.681 | O=C1CCC2=CN=NN12 | O=C1CCc2cnnn21 | false | CC1CCC2CCCC12 | O=C1CCc2cnnn21 | 123.115 | 28.9695 | -0.1355 | 4 | 0 |
48,126 | 2.57918 | 1.33206 | 1.05959 | 3.5806 | 64.85 | -0.2577 | -0.1015 | 0.1562 | 1,117.3171 | 0.099304 | -473.85477 | -473.846224 | -473.84528 | -473.889261 | 29.225 | O=CC(=O)C1CNC1=O | O=CC(=O)C1CNC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 127.099 | 27.5707 | -1.4996 | 3 | 1 |
44,682 | 2.69801 | 1.72667 | 1.33956 | 2.4931 | 69.25 | -0.2451 | -0.0295 | 0.2155 | 962.7938 | 0.125825 | -437.901341 | -437.894149 | -437.893205 | -437.93342 | 27.307 | O=C1CC2N=COCC12 | O=C1CC2N=COCC12 | true | CC1CC2CCCCC12 | O=C1CC2N=COCC12 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
27,702 | 2.94151 | 1.29416 | 0.90381 | 2.8694 | 81.64 | -0.1922 | -0.0002 | 0.1919 | 1,232.6588 | 0.111897 | -416.8313 | -416.822425 | -416.82148 | -416.865716 | 32.293 | CC1=NC(O)=C(N1)C#C | C#Cc1[nH]c(C)nc1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 122.127 | 32.9245 | 0.40502 | 2 | 2 |
83,292 | 2.27879 | 1.81097 | 1.42825 | 2.9074 | 80.8 | -0.2282 | -0.0065 | 0.2216 | 1,031.3622 | 0.185354 | -387.140129 | -387.132325 | -387.131381 | -387.172188 | 31.457 | CC1C2CCC(C2)C1=O | CC1C(=O)C2CCC1C2 | false | CC1C2CCC(C2)C1C | O=C1CC2CCC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
18,791 | 3.41089 | 2.33058 | 2.07681 | 1.6964 | 70.12 | -0.2345 | 0.0796 | 0.3142 | 763.4246 | 0.155445 | -347.757902 | -347.751479 | -347.750535 | -347.788097 | 26.167 | CC1C2CC3OC1C23 | CC1C2CC3OC1C32 | false | CC1C2CC3CC1C32 | C1C2CC3OC1C23 | 110.156 | 29.422 | 1.0396 | 1 | 0 |
111,390 | 2.17652 | 1.48355 | 1.09981 | 2.5619 | 82.49 | -0.238 | -0.0197 | 0.2183 | 1,206.8545 | 0.181553 | -387.072214 | -387.062995 | -387.06205 | -387.106787 | 34.111 | CCC1C2CC2C1C=O | CCC1C(C=O)C2CC12 | false | CCC1C(CC)C2CC12 | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
23,860 | 3.87022 | 1.31542 | 1.205 | 3.9291 | 47.59 | -0.2634 | -0.0283 | 0.2351 | 986.1864 | 0.089305 | -530.132772 | -530.124436 | -530.123491 | -530.167412 | 28.236 | CC(=O)CC(F)(F)F | CC(=O)CC(F)(F)F | true | CC(C)CC(C)(C)C | 126.077 | 21.353 | 1.5278 | 1 | 0 | |
7,161 | 5.75609 | 0.79167 | 0.73747 | 0.7521 | 84.89 | -0.2581 | 0.0557 | 0.3137 | 1,595.2006 | 0.197544 | -313.051506 | -313.041186 | -313.040242 | -313.086925 | 37.251 | CCCC(C)CC#C | C#CCC(C)CCC | false | CCCC(C)CCC | 110.2 | 37.522 | 2.4459 | 0 | 0 | |
116,478 | 2.54382 | 1.25591 | 1.01214 | 0.9053 | 87.94 | -0.2329 | 0.022 | 0.255 | 1,309.2118 | 0.207197 | -388.297012 | -388.287788 | -388.286844 | -388.331392 | 35.132 | CCC1COCCC=C1 | CCC1C=CCCOC1 | false | CCC1CCCCCC1 | C1=CCCOCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
8,671 | 2.67064 | 1.62126 | 1.3081 | 2.1519 | 64.07 | -0.2802 | 0.0203 | 0.3005 | 994.1397 | 0.140337 | -401.006425 | -400.99705 | -400.996105 | -401.040163 | 33.349 | CC(CO)(CO)C#N | CC(C#N)(CO)CO | false | CCC(C)(CC)CC | 115.132 | 27.8916 | -0.49912 | 3 | 2 | |
82,413 | 2.21776 | 1.8733 | 1.20502 | 2.173 | 78.12 | -0.2178 | -0.0191 | 0.1987 | 1,080.3321 | 0.171901 | -403.149791 | -403.141376 | -403.140431 | -403.183084 | 32.258 | CC1N2CC2CCC1=O | CC1C(=O)CCC2CN21 | false | CC1CCC2CC2C1C | O=C1CCC2CN2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
94,511 | 2.4177 | 1.44663 | 0.96144 | 3.42 | 80.94 | -0.2398 | -0.0413 | 0.1985 | 1,216.9392 | 0.14793 | -398.13488 | -398.125777 | -398.124833 | -398.169278 | 32.653 | CC1CCN1C(=N)C#N | CC1CCN1C(=N)C#N | true | CCC(C)C1CCC1C | C1CNC1 | 123.159 | 34.1247 | 0.58145 | 2 | 1 |
48,177 | 6.33543 | 0.6284 | 0.59792 | 4.8542 | 73.4 | -0.257 | -0.0841 | 0.1729 | 1,745.799 | 0.123186 | -434.090842 | -434.081126 | -434.080182 | -434.126708 | 32.949 | N=C(NCCC#N)C=O | N#CCCNC(=N)C=O | false | CCCCCC(C)CC | 125.131 | 32.0234 | -0.33415 | 3 | 2 | |
76,881 | 2.19863 | 1.76643 | 1.43993 | 1.4546 | 82.77 | -0.2461 | 0.0723 | 0.3184 | 1,070.6559 | 0.208471 | -388.313132 | -388.304767 | -388.303823 | -388.345827 | 33.707 | CC1C2CCC(O2)C1C | CC1C2CCC(O2)C1C | true | CC1C2CCC(C2)C1C | C1CC2CCC1O2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
835 | 7.24104 | 1.97969 | 1.57321 | 1.4862 | 60.58 | -0.1872 | 0.0328 | 0.22 | 767.2702 | 0.114169 | -324.605613 | -324.598744 | -324.5978 | -324.636154 | 25.319 | CC1=CC(N)=CO1 | Cc1cc(N)co1 | false | CC1CCC(C)C1 | c1ccoc1 | 97.117 | 27.8574 | 1.17022 | 2 | 1 |
55,335 | 2.34913 | 1.52806 | 1.04616 | 6.7418 | 70.36 | -0.2574 | 0.0143 | 0.2717 | 1,129.7795 | 0.125146 | -434.098423 | -434.089636 | -434.088692 | -434.132552 | 31.277 | NC(=O)N1CCC1C#N | N#CC1CCN1C(N)=O | false | CCC1CCC1C(C)C | C1CNC1 | 125.131 | 30.3074 | -0.33702 | 2 | 1 |
132,565 | 3.10396 | 1.40177 | 0.97143 | 1.9467 | 68.53 | -0.2381 | -0.0502 | 0.1879 | 1,108.2747 | 0.100824 | -478.039697 | -478.032132 | -478.031187 | -478.071956 | 28.275 | CC1=NC(F)=CN=C1O | Cc1nc(F)cnc1O | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
92,703 | 2.1833 | 1.51694 | 1.14045 | 0.1958 | 94.1 | -0.2244 | 0.0353 | 0.2598 | 1,249.4952 | 0.22792 | -352.389362 | -352.379148 | -352.378204 | -352.423324 | 40.054 | CC1CC=C(C)C1(C)C | CC1=CCC(C)C1(C)C | false | CC1CCC(C)C1(C)C | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
129,934 | 3.16472 | 1.38523 | 1.00067 | 0.7709 | 76.08 | -0.1794 | 0.0148 | 0.1942 | 1,135.2038 | 0.127873 | -430.264534 | -430.256444 | -430.2555 | -430.297121 | 30.94 | NC1=CNN=C1NC=N | N=CNc1n[nH]cc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.135 | 35.4065 | 0.01087 | 3 | 4 |
99,572 | 2.28977 | 1.17232 | 0.89787 | 3.3216 | 71.14 | -0.2768 | -0.0028 | 0.274 | 1,282.8219 | 0.121302 | -437.84395 | -437.833954 | -437.83301 | -437.879209 | 35.302 | OCC(C#C)C(O)C#N | C#CC(CO)C(O)C#N | false | CCC(C)C(CC)CC | 125.127 | 31.0286 | -0.88742 | 3 | 2 | |
115,912 | 3.50593 | 1.11456 | 0.94469 | 1.1901 | 85.41 | -0.2439 | 0.0818 | 0.3256 | 1,344.2625 | 0.207527 | -388.294156 | -388.285399 | -388.284454 | -388.327555 | 34.364 | CCC1CC2CC2CO1 | CCC1CC2CC2CO1 | true | CCC1CCC2CC2C1 | C1CC2CC2CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
129,840 | 6.60904 | 0.72965 | 0.66392 | 3.2659 | 75.51 | -0.2046 | 0.0408 | 0.2453 | 1,637.0224 | 0.148728 | -435.278976 | -435.269495 | -435.268551 | -435.314304 | 33.937 | NC1=CC(CCO)=NN1 | Nc1cc(CCO)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 127.147 | 33.7899 | -0.4733 | 3 | 3 |
72,964 | 2.64184 | 1.54834 | 1.20469 | 5.6199 | 73.39 | -0.2469 | 0.014 | 0.2609 | 1,055.749 | 0.135604 | -417.968208 | -417.95976 | -417.958816 | -418.00083 | 32.26 | CC12CNC1C2(O)C#N | CC12CNC1C2(O)C#N | true | CCC1(C)C2CCC21C | C1NC2CC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
123,548 | 4.1487 | 1.68149 | 1.46409 | 3.9917 | 72.99 | -0.2367 | 0.0136 | 0.2503 | 894.4805 | 0.129236 | -396.911513 | -396.905475 | -396.904531 | -396.943132 | 24.095 | C1C2CC1C1=NC=NN21 | c1nc2n(n1)C1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1nc2n(n1)C1CC2C1 | 121.143 | 31.034 | 0.7102 | 3 | 0 |
99,597 | 2.22683 | 1.23042 | 0.9979 | 3.4883 | 75.41 | -0.2606 | 0.0259 | 0.2865 | 1,268.2727 | 0.158445 | -419.192259 | -419.182493 | -419.181549 | -419.227189 | 35.412 | CC1(CN1)C(CO)C#N | CC1(C(C#N)CO)CN1 | false | CCC(CC)C1(C)CC1 | C1CN1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
92,976 | 2.92787 | 1.32808 | 1.08078 | 1.7352 | 83.09 | -0.2385 | 0.0254 | 0.2639 | 1,192.614 | 0.183032 | -387.077576 | -387.068996 | -387.068052 | -387.110991 | 32.962 | CC1CC=CC1C1CO1 | CC1CC=CC1C1CO1 | true | CC1CCCC1C1CC1 | C1=CC(C2CO2)CC1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
30,969 | 2.63221 | 1.33271 | 0.93107 | 4.4981 | 64.79 | -0.1936 | 0.0435 | 0.2372 | 1,206.0503 | 0.112113 | -491.11739 | -491.108439 | -491.107495 | -491.15162 | 31.761 | CNC1=C(O)OC(=O)N1 | CNc1[nH]c(=O)oc1O | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 130.103 | 30.5402 | -0.2848 | 4 | 3 |
101,607 | 3.18796 | 0.81709 | 0.77817 | 1.1561 | 78.28 | -0.2567 | 0.0527 | 0.3094 | 1,591.8973 | 0.20295 | -462.566593 | -462.555645 | -462.5547 | -462.602211 | 41.349 | CC(C)(O)CC(O)CO | CC(C)(O)CC(O)CO | true | CCC(C)CC(C)(C)C | 134.175 | 34.0074 | -0.4994 | 3 | 3 | |
52,520 | 3.95923 | 0.82622 | 0.68944 | 3.1092 | 85.97 | -0.2498 | -0.0444 | 0.2054 | 1,605.5648 | 0.134145 | -418.016588 | -418.006246 | -418.005302 | -418.053962 | 34.508 | CC#CC(=O)N(C)C=N | CC#CC(=O)N(C)C=N | true | CCCC(C)C(C)CC | 124.143 | 35.0037 | 0.07517 | 2 | 1 | |
47,083 | 3.13905 | 1.53214 | 1.0784 | 4.889 | 75.13 | -0.2554 | -0.0425 | 0.2129 | 1,083.2378 | 0.138806 | -421.880093 | -421.873027 | -421.872083 | -421.911722 | 27.468 | O=C1OCC2CCC=C12 | O=C1OCC2CCC=C12 | true | CC1CCC2CCCC12 | O=C1OCC2CCC=C12 | 124.139 | 31.766 | 0.8796 | 2 | 0 |
68,861 | 2.43489 | 1.82947 | 1.35524 | 0.5931 | 73.95 | -0.2543 | 0.0764 | 0.3307 | 1,016.8525 | 0.15805 | -423.014365 | -423.006077 | -423.005133 | -423.046659 | 32.424 | CC12CC3OC3C1(C)O2 | CC12CC3OC3C1(C)O2 | true | CC12CC3CC3C1(C)C2 | C1C2OC2C2OC12 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
66,403 | 2.35101 | 1.56702 | 1.30045 | 4.48 | 68.14 | -0.2688 | -0.014 | 0.2548 | 1,007.3202 | 0.101155 | -432.836367 | -432.828471 | -432.827526 | -432.868864 | 29.381 | NC12C(OC1=N)C2C#N | N#CC1C2OC(=N)C12N | false | CCC1C2CC(C)C12C | N=C1OC2CC12 | 123.115 | 28.6211 | -0.78665 | 4 | 2 |
49,616 | 3.05567 | 1.59955 | 1.13169 | 6.5467 | 63.29 | -0.2702 | -0.0272 | 0.243 | 1,010.2528 | 0.10125 | -473.864339 | -473.857111 | -473.856166 | -473.896458 | 26.639 | O=CN1C2CC2OC1=O | O=CN1C(=O)OC2CC21 | false | CCC1C(C)CC2CC21 | O=C1NC2CC2O1 | 127.099 | 26.577 | -0.2641 | 3 | 0 |
17,432 | 2.70764 | 2.51126 | 1.85684 | 1.7116 | 74.06 | -0.2376 | 0.0811 | 0.3187 | 831.8127 | 0.166017 | -327.881976 | -327.874565 | -327.873621 | -327.91307 | 29.234 | CC1C2C3CC1(C)N23 | CC1C2C3CC1(C)N32 | false | CC1C2C3CC1(C)C32 | C1C2CC3C1N23 | 109.172 | 31.601 | 0.8513 | 1 | 0 |
21,963 | 6.94065 | 1.07704 | 1.00547 | 5.699 | 61.73 | -0.2499 | 0.0162 | 0.2661 | 1,121.1384 | 0.120315 | -395.982031 | -395.974421 | -395.973477 | -396.01507 | 26.304 | OCCN1C=NN=C1 | OCCn1cnnc1 | false | CCCC1CCCC1 | c1nnc[nH]1 | 113.12 | 27.1078 | -0.7296 | 4 | 1 |
86,374 | 2.26549 | 1.36234 | 0.96041 | 2.1778 | 70.09 | -0.258 | 0.01 | 0.268 | 1,229.9397 | 0.146487 | -476.196816 | -476.18762 | -476.186676 | -476.231547 | 33.595 | OC1CC(O)C1OC=N | N=COC1C(O)CC1O | false | CCCC1C(C)CC1C | C1CCC1 | 131.131 | 30.2873 | -0.89583 | 4 | 3 |
45,647 | 3.07568 | 1.66724 | 1.26235 | 3.4708 | 75.21 | -0.2272 | -0.0142 | 0.213 | 982.0669 | 0.125146 | -400.692214 | -400.685311 | -400.684367 | -400.723619 | 27.444 | O=C1CC=C2C3NC3C12 | O=C1CC=C2C3NC3C12 | true | CC1CCC2C3CC3C12 | O=C1CC=C2C3NC3C12 | 121.139 | 31.9087 | -0.1442 | 2 | 1 |
128,450 | 4.81386 | 1.08088 | 0.88763 | 0.9525 | 61.01 | -0.2924 | -0.064 | 0.2284 | 1,217.8538 | 0.089108 | -489.900119 | -489.892252 | -489.891307 | -489.933891 | 26.516 | COC(=O)C1=NOC=N1 | COC(=O)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 128.087 | 25.6375 | -0.1438 | 5 | 0 |
36,164 | 3.64851 | 1.21905 | 1.10834 | 1.6457 | 77.25 | -0.2343 | 0.0506 | 0.2849 | 1,123.6504 | 0.134479 | -384.559556 | -384.551859 | -384.550915 | -384.592075 | 30.07 | C#CCC12CC3C1OC23 | C#CCC12CC3C1OC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 120.151 | 32.651 | 0.797 | 1 | 0 |
44,007 | 3.66905 | 1.38793 | 1.25616 | 1.7126 | 75.23 | -0.2277 | -0.0272 | 0.2005 | 1,034.9316 | 0.148929 | -401.927763 | -401.920524 | -401.919579 | -401.959356 | 29.357 | O=C1CC23CCC2(C1)N3 | O=C1CC23CCC2(C1)N3 | true | CC1CC23CCC2(C1)C3 | O=C1CC23CCC2(C1)N3 | 123.155 | 32.0727 | 0.2239 | 2 | 1 |
70,216 | 3.10084 | 1.32685 | 1.10257 | 2.5441 | 74.72 | -0.2373 | -0.0135 | 0.2238 | 1,128.0763 | 0.159621 | -423.043371 | -423.035105 | -423.034161 | -423.076498 | 32.268 | OC12CC1CC(=O)CC2 | O=C1CCC2(O)CC2C1 | false | CC1CCC2(C)CC2C1 | O=C1CCC2CC2C1 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
116,251 | 2.12101 | 1.46346 | 1.01889 | 4.27 | 75.29 | -0.2342 | 0.0189 | 0.2531 | 1,221.5578 | 0.160179 | -419.208715 | -419.1995 | -419.198556 | -419.243484 | 32.819 | CNC1CCOC1C#N | CNC1CCOC1C#N | true | CCC1CCCC1CC | C1CCOC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
109,753 | 1.95653 | 1.58419 | 1.19599 | 5.7471 | 69.07 | -0.2457 | 0.0256 | 0.2713 | 1,120.5307 | 0.147345 | -476.225631 | -476.216484 | -476.21554 | -476.259867 | 33.232 | COC1C([NH3+])C1C([O-])=O | COC1C([NH3+])C1C(=O)[O-] | false | CCC1C(C)C1C(C)C | C1CC1 | 131.131 | 25.9701 | -3.0084 | 3 | 1 |
91,182 | 2.19686 | 1.74059 | 1.54503 | 1.8575 | 77.7 | -0.2402 | 0.0223 | 0.2625 | 1,020.6255 | 0.171506 | -403.167119 | -403.158748 | -403.157804 | -403.199984 | 32.355 | CC1CC2N=COC12C | CC1CC2N=COC12C | true | CC1CC2CCCC12C | C1=NC2CCC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
69,646 | 3.97295 | 1.14994 | 1.13082 | 3.7477 | 67 | -0.244 | -0.0449 | 0.1991 | 1,094.6089 | 0.109641 | -457.677447 | -457.669604 | -457.66866 | -457.709765 | 29.888 | OC12CC1C1(OC21)C=O | O=CC12OC1C1(O)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1OC21 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
30,494 | 3.81757 | 1.22276 | 0.93177 | 5.2586 | 80.42 | -0.208 | -0.0346 | 0.1734 | 1,219.7977 | 0.124616 | -434.103187 | -434.094636 | -434.093692 | -434.136588 | 31.418 | CN=C1OC=CC(N)=N1 | CN=c1nc(N)cco1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 125.131 | 32.4024 | -0.2127 | 4 | 1 |
85,816 | 1.98765 | 1.47812 | 1.33012 | 1.3738 | 84 | -0.2483 | 0.0408 | 0.2892 | 1,153.4108 | 0.179894 | -387.054751 | -387.044731 | -387.043787 | -387.088854 | 38.324 | CC1CC(C)(C#C)C1O | C#CC1(C)CC(C)C1O | false | CCC1(C)CC(C)C1C | C1CCC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
119,137 | 2.25305 | 0.98589 | 0.85911 | 1.4281 | 88.5 | -0.2596 | 0.0803 | 0.3399 | 1,532.0606 | 0.227149 | -389.477552 | -389.466541 | -389.465597 | -389.513897 | 41.08 | CC(C)C1(CCO)CC1 | CC(C)C1(CCO)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
107,004 | 2.95229 | 1.27103 | 1.05943 | 1.2559 | 70.71 | -0.2525 | 0.0614 | 0.3139 | 1,175.1132 | 0.157595 | -460.1202 | -460.110923 | -460.109978 | -460.154382 | 34.468 | CC1C(O)C2OC12CO | CC1C(O)C2OC12CO | true | CCC12CC1C(C)C2C | C1CC2OC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
12,083 | 3.966 | 1.60501 | 1.47624 | 3.7613 | 63.52 | -0.2268 | 0.0535 | 0.2803 | 902.0448 | 0.141843 | -400.936423 | -400.92873 | -400.927786 | -400.968119 | 29.616 | OCC1(O)CN2CC12 | OCC1(O)CN2CC21 | false | CCC1(C)CC2CC21 | C1CN2CC12 | 115.132 | 27.3966 | -1.5924 | 3 | 2 |
25,545 | 3.76653 | 1.17798 | 0.89734 | 6.7224 | 64.32 | -0.2122 | -0.0259 | 0.1864 | 1,173.3027 | 0.090287 | -489.955545 | -489.948025 | -489.94708 | -489.988137 | 27.499 | O=CNC1=COC(=O)N1 | O=CNc1coc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 128.087 | 29.0154 | -0.4638 | 3 | 2 |
132,316 | 2.01721 | 1.97845 | 0.999 | 7.4589 | 59.71 | -0.2613 | -0.0341 | 0.2272 | 1,046.9528 | 0.079106 | -510.181385 | -510.1741 | -510.173155 | -510.213325 | 26.907 | NC1=NC(F)=NC(=O)N1 | Nc1nc(F)nc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1ncnc[nH]1 | 130.082 | 27.0231 | -1.1138 | 4 | 2 |
69,657 | 4.2538 | 1.11191 | 1.04093 | 2.4984 | 75.32 | -0.2435 | 0.0709 | 0.3144 | 1,205.9758 | 0.158066 | -422.96781 | -422.959476 | -422.958532 | -423.001003 | 31.51 | CC12CC3(COC3)C1O2 | CC12CC3(COC3)C1O2 | true | CC12CC1C1(CCC1)C2 | C1OCC12CC1OC12 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
7,614 | 3.34473 | 1.6632 | 1.35025 | 3.2769 | 68.89 | -0.2289 | 0.0301 | 0.259 | 972.1596 | 0.152829 | -381.133236 | -381.12438 | -381.123436 | -381.166214 | 32.832 | CN1CC1(C)C(N)=O | CN1CC1(C)C(N)=O | true | CC(C)C1(C)CC1C | C1CN1 | 114.148 | 30.2294 | -0.8242 | 2 | 1 |
25,360 | 6.96046 | 0.85122 | 0.75846 | 1.0342 | 78.29 | -0.2493 | -0.0622 | 0.1871 | 1,376.1888 | 0.101955 | -436.757465 | -436.749835 | -436.74889 | -436.790032 | 27.452 | O=CC1=CC(C=O)=CN1 | O=Cc1c[nH]c(C=O)c1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 123.111 | 31.5677 | 0.6397 | 2 | 1 |
37,801 | 2.44387 | 2.17023 | 1.69977 | 2.028 | 72.92 | -0.2431 | 0.0764 | 0.3195 | 887.2554 | 0.163667 | -423.021804 | -423.015385 | -423.014441 | -423.052233 | 27.404 | C1C2C3CC1OCOC23 | C1OC2CC3C(C2)C3O1 | false | C1CC2CC3C(C1)C3C2 | C1OC2CC3C(C2)C3O1 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
101,919 | 1.9187 | 1.29433 | 0.93195 | 2.2243 | 79.08 | -0.2426 | -0.0159 | 0.2267 | 1,363.1846 | 0.179246 | -424.227732 | -424.217184 | -424.21624 | -424.264616 | 36.882 | CCC(C1CO1)C(C)=O | CCC(C(C)=O)C1CO1 | false | CCC(C(C)C)C1CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
125,146 | 3.31859 | 1.30444 | 0.94287 | 5.5547 | 73.02 | -0.2531 | -0.0577 | 0.1954 | 1,155.8546 | 0.101239 | -432.880717 | -432.872391 | -432.871447 | -432.913686 | 30.043 | CC1=C(ON=C1N)C#N | Cc1c(N)noc1C#N | false | CCC1CCC(C)C1C | c1cnoc1 | 123.115 | 30.3674 | 0.4369 | 4 | 1 |
52,022 | 3.15661 | 0.95553 | 0.76657 | 3.6101 | 73.9 | -0.2766 | 0.0029 | 0.2795 | 1,404.7305 | 0.108571 | -420.56843 | -420.558844 | -420.557899 | -420.603692 | 33.53 | O=COCC(C#C)C#C | C#CC(C#C)COC=O | false | CCCCC(CC)CC | 122.123 | 33.172 | 0.042 | 2 | 0 | |
88,747 | 3.43462 | 0.91295 | 0.78801 | 3.5229 | 74.39 | -0.2433 | -0.022 | 0.2213 | 1,429.1409 | 0.146172 | -439.040697 | -439.031677 | -439.030733 | -439.075523 | 32.991 | OC1CC1C1NC1C=O | O=CC1NC1C1CC1O | false | CCC1CC1C1CC1C | C1CC1C1CN1 | 127.143 | 30.8895 | -1.0935 | 3 | 2 |
58,043 | 1.87252 | 1.42793 | 0.86609 | 0.6163 | 91.62 | -0.2557 | 0.0559 | 0.3116 | 1,410.9584 | 0.203189 | -351.115253 | -351.104751 | -351.103807 | -351.150577 | 39.635 | CC(C)C(C#C)C1CC1 | C#CC(C(C)C)C1CC1 | false | CCC(C(C)C)C1CC1 | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
26,263 | 2.60214 | 1.5029 | 1.08308 | 3.1005 | 82.62 | -0.1942 | 0.0413 | 0.2355 | 1,178.1191 | 0.171777 | -399.355636 | -399.34627 | -399.345325 | -399.389769 | 34.116 | CN(C)C1=NC=CN1C | CN(C)c1nccn1C | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 125.175 | 37.535 | 0.4861 | 3 | 0 |
101,977 | 1.73197 | 1.49132 | 1.221 | 4.1677 | 68.42 | -0.2524 | -0.0607 | 0.1917 | 1,122.9989 | 0.106836 | -457.720953 | -457.710663 | -457.709719 | -457.757283 | 34.667 | OCC(C=O)(C=O)C#C | C#CC(C=O)(C=O)CO | false | CCC(CC)(CC)CC | 126.111 | 30.4798 | -1.0039 | 3 | 1 | |
18,901 | 3.49119 | 2.66286 | 2.19217 | 1.9649 | 70.3 | -0.2204 | 0.0845 | 0.3049 | 716.1381 | 0.143697 | -326.644007 | -326.637952 | -326.637007 | -326.67368 | 25.149 | CC12C3C4C1CC2N34 | CC12C3CC1N1C3C12 | false | CC12C3CC1C1C3C12 | C1C2C3C1N1C2C31 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
6,143 | 4.46339 | 1.35033 | 1.24976 | 1.7497 | 74.07 | -0.2504 | 0.0272 | 0.2776 | 1,040.3887 | 0.150943 | -347.763395 | -347.75469 | -347.753745 | -347.796637 | 32.582 | CC1(C)CC(O1)C#C | C#CC1CC(C)(C)O1 | false | CCC1CC(C)(C)C1 | C1COC1 | 110.156 | 32.402 | 1.1871 | 1 | 0 |
38,141 | 2.83422 | 1.83901 | 1.34596 | 3.2171 | 75.79 | -0.2367 | 0.0022 | 0.2389 | 966.8644 | 0.151158 | -401.907933 | -401.901066 | -401.900122 | -401.939464 | 27.569 | C1OC2C=CC3NC3C12 | C1=CC2OCC2C2NC12 | false | C1CC2CC2C2CCC12 | C1=CC2OCC2C2NC12 | 123.155 | 33.0817 | -0.0884 | 2 | 1 |
6,691 | 4.94994 | 0.90649 | 0.81087 | 1.9521 | 76.16 | -0.2503 | -0.0177 | 0.2326 | 1,415.318 | 0.152634 | -381.158663 | -381.149557 | -381.148613 | -381.192868 | 32.296 | CC(C)N=CNC=O | CC(C)N=CNC=O | true | CCCCCC(C)C | 114.148 | 32.8277 | 0.1691 | 2 | 1 | |
110,565 | 3.16871 | 1.29004 | 1.08749 | 1.5544 | 83.78 | -0.2092 | 0.0785 | 0.2877 | 1,208.1607 | 0.181852 | -383.15574 | -383.147069 | -383.146125 | -383.189007 | 33.619 | CCN1C2C3NC2(C)C13 | CCN1C2C3NC2(C)C31 | false | CCC1C2C3CC2(C)C13 | N1C2C3NC2C13 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
77,983 | 2.81183 | 1.23368 | 1.01257 | 0.9419 | 91.69 | -0.2254 | 0.0413 | 0.2667 | 1,271.1976 | 0.18105 | -349.901225 | -349.891793 | -349.890849 | -349.934788 | 36.557 | CC1C2C(C)CC12C#C | C#CC12CC(C)C1C2C | false | CCC12CC(C)C1C2C | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
19,593 | 4.16663 | 1.99465 | 1.85893 | 1.7371 | 66.72 | -0.2221 | 0.0779 | 0.2999 | 774.3517 | 0.145017 | -363.796139 | -363.790001 | -363.789057 | -363.825889 | 25.961 | OC1C2CC1C1NC21 | OC1C2CC1C1NC21 | true | CC1C2CC1C1CC21 | C1C2CC1C1NC21 | 111.144 | 28.3155 | -0.6626 | 2 | 2 |
117,344 | 4.03996 | 0.67535 | 0.63923 | 1.6814 | 83.79 | -0.2651 | 0.0197 | 0.2848 | 1,903.6377 | 0.202726 | -425.482026 | -425.470748 | -425.469804 | -425.519987 | 39.574 | CCOC(=O)CC(C)C | CCOC(=O)CC(C)C | true | CCCC(C)CC(C)C | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
11,313 | 4.49967 | 1.42551 | 1.15094 | 3.9075 | 64.29 | -0.2618 | -0.0753 | 0.1865 | 1,015.4574 | 0.118394 | -399.81999 | -399.812273 | -399.811329 | -399.852812 | 26.848 | CC1COC(C=O)=N1 | CC1COC(C=O)=N1 | true | CCC1CCC(C)C1 | C1=NCCO1 | 113.116 | 28.913 | 0.0025 | 3 | 0 |
40,092 | 3.27119 | 1.39607 | 1.20954 | 1.4623 | 81.99 | -0.2464 | 0.0793 | 0.3256 | 1,110.2407 | 0.184647 | -387.070923 | -387.063248 | -387.062304 | -387.103369 | 30.871 | C1CC11CC2COCC12 | C1OCC2C1CC21CC1 | false | C1CC2CC3(CC3)C2C1 | C1OCC2C1CC21CC1 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
4,555 | 3.97951 | 1.75972 | 1.23915 | 3.3323 | 70.24 | -0.1821 | 0.0342 | 0.2163 | 969.2288 | 0.130288 | -379.954522 | -379.946301 | -379.945357 | -379.987601 | 29.184 | CN1C=C(C)OC1=N | Cc1cn(C)c(=N)o1 | false | CC1CC(C)C(C)C1 | N=c1[nH]cco1 | 112.132 | 28.2707 | 0.40599 | 3 | 1 |
110,117 | 1.92537 | 1.35096 | 0.99183 | 2.4156 | 76.64 | -0.2489 | 0.0067 | 0.2556 | 1,277.8143 | 0.157981 | -419.181444 | -419.171529 | -419.170585 | -419.217031 | 35.195 | CCN1C(CO)C1C#N | CCN1C(C#N)C1CO | false | CCC1C(CC)C1CC | C1CN1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
58,544 | 2.1029 | 1.45539 | 1.41396 | 3.3014 | 70.4 | -0.2692 | 0.0077 | 0.2769 | 1,086.5531 | 0.157575 | -460.193811 | -460.184326 | -460.183382 | -460.227888 | 34.972 | CC(O)C1(C)COC1=O | CC(O)C1(C)COC1=O | true | CC(C)C1(C)CCC1C | O=C1CCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
76,955 | 2.429 | 1.26157 | 1.0287 | 2.7458 | 71.21 | -0.2367 | -0.0227 | 0.214 | 1,197.503 | 0.133816 | -458.924223 | -458.915425 | -458.914481 | -458.958342 | 31.757 | OC1C(C=O)C11CCO1 | O=CC1C(O)C12CCO2 | false | CCC1C(C)C12CCC2 | C1CC2(CC2)O1 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
88,000 | 2.73286 | 1.31355 | 1.11416 | 1.7934 | 83.21 | -0.2493 | 0.0708 | 0.3201 | 1,205.8115 | 0.181493 | -387.049035 | -387.040158 | -387.039214 | -387.082612 | 34.15 | CC1CC11CCC11CO1 | CC1CC12CCC21CO1 | false | CC1CC12CCC21CC1 | C1CC12CCC21CO1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
91,164 | 2.35534 | 1.77353 | 1.47988 | 1.41 | 81.49 | -0.2335 | 0.02 | 0.2536 | 1,013.3214 | 0.184834 | -387.097419 | -387.089536 | -387.088592 | -387.129068 | 32.649 | CC1C2CC(O)C1C=C2 | CC1C2C=CC1C(O)C2 | false | CC1CC2CCC1C2C | C1=CC2CCC1C2 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
32,883 | 5.58838 | 0.74158 | 0.69005 | 1.2408 | 76.3 | -0.1898 | 0.0291 | 0.2189 | 1,614.566 | 0.147823 | -439.102669 | -439.093399 | -439.092455 | -439.137405 | 33.707 | NC1=COC(CCO)=C1 | Nc1coc(CCO)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 127.143 | 33.9102 | 0.3966 | 3 | 2 |
115,242 | 4.10068 | 0.98744 | 0.82982 | 1.6933 | 73.88 | -0.2463 | 0.0122 | 0.2585 | 1,356.2978 | 0.16158 | -456.340898 | -456.332367 | -456.331423 | -456.374433 | 32.085 | OCC1COC(=N)CN1 | N=C1CNC(CO)CO1 | false | CCC1CCC(C)CC1 | N=C1CNCCO1 | 130.147 | 32.5552 | -1.05563 | 4 | 3 |
80,146 | 2.12915 | 1.60959 | 1.39157 | 0.3058 | 90.87 | -0.2203 | 0.0256 | 0.2459 | 1,127.3428 | 0.207139 | -351.168004 | -351.159087 | -351.158143 | -351.20087 | 35.474 | CC1C2C=CCCC12C | CC1C2C=CCCC12C | true | CC1C2CCCCC12C | C1=CC2CC2CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
87,281 | 2.65357 | 1.32378 | 1.04227 | 2.9256 | 80.54 | -0.2346 | -0.0226 | 0.212 | 1,217.8097 | 0.168992 | -403.112879 | -403.103687 | -403.102743 | -403.146609 | 34.58 | CC1CC1(C=O)N1CC1 | CC1CC1(C=O)N1CC1 | true | CCC1(C2CC2)CC1C | C1CC1N1CC1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
39,691 | 4.37352 | 1.01507 | 0.87648 | 2.6718 | 71.45 | -0.2441 | 0.0794 | 0.3235 | 1,322.5791 | 0.160125 | -460.134466 | -460.12601 | -460.125066 | -460.169589 | 29.612 | C1OCC1C1OCCO1 | C1COC(C2COC2)O1 | false | C1CCC(C2CCC2)C1 | C1COC(C2COC2)O1 | 130.143 | 30.001 | 0.0057 | 3 | 0 |
125,907 | 4.45994 | 1.2711 | 1.03941 | 2.8557 | 74.03 | -0.2006 | 0.0411 | 0.2418 | 1,132.5555 | 0.139006 | -418.023758 | -418.016298 | -418.015354 | -418.056059 | 28.673 | CC1CC2=C(NN=C2)O1 | CC1Cc2cn[nH]c2O1 | false | CC1CC2CCCC2C1 | c1n[nH]c2c1CCO2 | 124.143 | 32.3817 | 0.7331 | 2 | 1 |
132,376 | 1.82905 | 1.77793 | 0.90226 | 1.4409 | 73.09 | -0.2054 | 0.0178 | 0.2232 | 1,185.1364 | 0.113143 | -461.980425 | -461.972702 | -461.971758 | -462.012257 | 30.793 | NC1=CC(F)=CC(O)=C1 | Nc1cc(O)cc(F)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 127.118 | 32.4772 | 1.1135 | 2 | 2 |
34,754 | 4.79202 | 1.18614 | 1.08389 | 0.8776 | 85.88 | -0.2509 | 0.0498 | 0.3006 | 1,149.6567 | 0.160972 | -348.688461 | -348.681218 | -348.680274 | -348.719905 | 29.799 | C#CC1C2C3CCC2C13 | C#CC1C2C3CCC2C13 | true | CCC1C2C3CCC2C13 | C1CC2C3CC2C13 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
88,975 | 3.50473 | 0.77499 | 0.75796 | 1.3169 | 90.81 | -0.2195 | 0.0835 | 0.303 | 1,675.3635 | 0.216578 | -368.368579 | -368.358449 | -368.357505 | -368.40427 | 37.851 | CC1CC1CC1CN1C | CC1CC1CC1CN1C | true | CC1CC1CC1CC1C | C1CC1CC1CN1 | 125.215 | 38.306 | 1.3465 | 1 | 0 |
39,640 | 4.59838 | 1.08318 | 0.91247 | 1.6574 | 79.1 | -0.2073 | 0.0588 | 0.2661 | 1,297.8158 | 0.161845 | -419.209859 | -419.201581 | -419.200637 | -419.243744 | 29.588 | C1CN(C1)C1=NCCO1 | C1CN(C2=NCCO2)C1 | false | C1CCC(C2CCC2)C1 | C1CN(C2=NCCO2)C1 | 126.159 | 34.444 | 0.0783 | 3 | 0 |
23,667 | 3.75976 | 1.76268 | 1.20006 | 1.2548 | 59.14 | -0.2475 | -0.0136 | 0.2339 | 874.174 | 0.084066 | -430.657847 | -430.651945 | -430.651 | -430.687955 | 23.027 | FC1=CC=CC(F)=C1 | Fc1cccc(F)c1 | false | CC1CCCC(C)C1 | c1ccccc1 | 114.094 | 26.358 | 1.9648 | 0 | 0 |
61,664 | 4.19872 | 0.77825 | 0.68911 | 2.9417 | 83.99 | -0.267 | 0.0293 | 0.2963 | 1,635.0266 | 0.183506 | -383.269789 | -383.260194 | -383.25925 | -383.305003 | 35.217 | NC(CC1CCC1)C#N | N#CC(N)CC1CCC1 | false | CCC(C)CC1CCC1 | C1CCC1 | 124.187 | 35.5464 | 1.02748 | 2 | 1 |
41,769 | 2.46321 | 1.86564 | 1.39074 | 1.4736 | 80.54 | -0.2336 | -0.0033 | 0.2303 | 995.6186 | 0.1619 | -385.868038 | -385.860604 | -385.859659 | -385.899909 | 29.467 | C1OC2C=CCC=CC12 | C1=CC2COC2C=CC1 | false | C1CCC2CCC2CC1 | C1=CC2COC2C=CC1 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
133,376 | 3.34131 | 1.42936 | 1.00137 | 2.613 | 65.95 | -0.2169 | -0.0266 | 0.1903 | 1,057.4139 | 0.090953 | -490.235732 | -490.228212 | -490.227268 | -490.267708 | 28.451 | NC1=NNC(F)=NC1=N | N=c1nc(F)[nH]nc1N | false | CC1CCC(C)C(C)C1 | N=c1cn[nH]cn1 | 129.098 | 26.6078 | -0.99453 | 4 | 3 |
9,341 | 7.19162 | 0.70258 | 0.65545 | 2.4608 | 79.57 | -0.2402 | -0.0053 | 0.2349 | 1,790.5537 | 0.197376 | -350.24362 | -350.233041 | -350.232097 | -350.280757 | 36.285 | CCCCC(=O)CC | CCCCC(=O)CC | true | CCCCC(C)CC | 114.188 | 34.823 | 2.1557 | 1 | 0 | |
108,516 | 2.52892 | 1.40713 | 1.161 | 1.3141 | 84.44 | -0.2605 | 0.0743 | 0.3348 | 1,184.304 | 0.20753 | -388.29571 | -388.286917 | -388.285972 | -388.329196 | 34.502 | OCC12CCC1CCC2 | OCC12CCCC1CC2 | false | CCC12CCCC1CC2 | C1CC2CCC2C1 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
68,917 | 2.34775 | 1.79413 | 1.18905 | 1.7491 | 83.29 | -0.2391 | 0.0311 | 0.2702 | 1,114.6603 | 0.181728 | -387.106497 | -387.097578 | -387.096634 | -387.139527 | 34.767 | CC12CC=CCC1(C)O2 | CC12CC=CCC1(C)O2 | true | CC12CCCCC1(C)C2 | C1=CCC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
110,302 | 2.29323 | 1.41954 | 1.31397 | 0.9745 | 78.75 | -0.2346 | 0.0724 | 0.307 | 1,136.5716 | 0.18173 | -424.182485 | -424.173046 | -424.172102 | -424.216348 | 35.471 | COC1C2C(C)C2C1O | COC1C(O)C2C(C)C12 | false | CCC1C(C)C2C(C)C12 | C1CC2CC12 | 128.171 | 32.9478 | 0.258 | 2 | 1 |
107,064 | 3.69386 | 1.08921 | 0.96646 | 0.9352 | 85.69 | -0.242 | 0.0873 | 0.3294 | 1,338.3808 | 0.205929 | -388.288809 | -388.279545 | -388.278601 | -388.322426 | 35.898 | COC12CC1C(C)CC2 | COC12CCC(C)C1C2 | false | CCC12CCC(C)C1C2 | C1CC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
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