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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
72,611 | 2.11598 | 1.90363 | 1.60751 | 1.6148 | 78.05 | -0.2333 | 0.0757 | 0.309 | 990.2635 | 0.170424 | -403.093707 | -403.085335 | -403.084391 | -403.125951 | 33.077 | CC12COC1(C)C1NC21 | CC12COC1(C)C1NC12 | false | CC12CCC1(C)C1CC12 | C1OC2C1C1NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
119,075 | 1.90982 | 1.27407 | 0.91956 | 0.904 | 89.47 | -0.2516 | 0.0776 | 0.3292 | 1,444.0393 | 0.227748 | -389.476421 | -389.465791 | -389.464847 | -389.512471 | 39.034 | CCC1(COC)CCC1 | CCC1(COC)CCC1 | true | CCCC1(CC)CCC1 | C1CCC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
9,140 | 3.79068 | 0.87543 | 0.73757 | 2.4922 | 71.4 | -0.2515 | -0.0325 | 0.219 | 1,485.7008 | 0.127239 | -383.713029 | -383.703333 | -383.702389 | -383.749856 | 32.121 | CC(C=O)C#CCO | CC(C#CCO)C=O | false | CCCCC(C)CC | 112.128 | 30.0898 | -0.1829 | 2 | 1 | |
15,787 | 4.54179 | 1.04722 | 0.9115 | 2.9231 | 68.98 | -0.2508 | -0.0226 | 0.2283 | 1,249.0722 | 0.151068 | -384.928868 | -384.919886 | -384.918942 | -384.963505 | 31.158 | CC(CC=O)C1CO1 | CC(CC=O)C1CO1 | true | CCCC(C)C1CC1 | C1CO1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
57,921 | 3.32392 | 0.90129 | 0.77794 | 5.4093 | 78.11 | -0.2438 | 0.0088 | 0.2526 | 1,520.8736 | 0.170356 | -436.525902 | -436.515456 | -436.514512 | -436.561885 | 37.83 | CC(C)C(=N)NC(N)=O | CC(C)C(=N)NC(N)=O | true | CC(C)CC(C)C(C)C | 129.163 | 35.2838 | 0.28797 | 2 | 3 | |
105,025 | 2.15632 | 1.3098 | 1.0462 | 3.7572 | 78.73 | -0.2469 | -0.024 | 0.2229 | 1,252.9558 | 0.179733 | -424.214221 | -424.203943 | -424.202999 | -424.25 | 37.328 | CC(C=O)C1(CO)CC1 | CC(C=O)C1(CO)CC1 | true | CCC(C)C1(CC)CC1 | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
89,960 | 2.29602 | 1.5812 | 1.11983 | 2.1605 | 78.48 | -0.216 | -0.0387 | 0.1773 | 1,137.4568 | 0.158515 | -419.153511 | -419.144876 | -419.143932 | -419.186888 | 32.254 | CN1CC2(NCC12)C=O | CN1CC2(C=O)NCC12 | false | CCC12CCC1C(C)C2 | C1NC2CNC12 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
85,935 | 2.5164 | 1.2361 | 1.0789 | 2.4823 | 80.33 | -0.2484 | 0.0473 | 0.2957 | 1,261.4548 | 0.205304 | -425.444119 | -425.434394 | -425.43345 | -425.478186 | 38.326 | CC1(C)CC(O)C(O)C1 | CC1(C)CC(O)C(O)C1 | true | CC1CC(C)(C)CC1C | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
114,649 | 2.91992 | 1.36506 | 1.17286 | 3.5147 | 68.47 | -0.2499 | -0.0156 | 0.2343 | 1,096.8419 | 0.13547 | -458.933193 | -458.925255 | -458.924311 | -458.966028 | 29.616 | COC1CC2OC1C2=O | COC1CC2OC1C2=O | true | CCC1CC2CC1C2C | O=C1C2CCC1O2 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
32,263 | 2.68718 | 1.65037 | 1.02969 | 1.875 | 77.35 | -0.2058 | -0.0209 | 0.1849 | 1,111.3362 | 0.126377 | -434.124049 | -434.116044 | -434.1151 | -434.156518 | 30.158 | COC1=NC=CN=C1N | COc1nccnc1N | false | CCC1CCCCC1C | c1cnccn1 | 125.131 | 32.9964 | 0.0674 | 4 | 1 |
25,340 | 3.89722 | 1.16023 | 0.89406 | 1.5523 | 78.07 | -0.2318 | -0.0925 | 0.1393 | 1,197.5065 | 0.101645 | -436.728833 | -436.721479 | -436.720535 | -436.761003 | 27.36 | N=C1OC=CC(C=O)=C1 | N=c1cc(C=O)cco1 | false | CCC1CCCC(C)C1 | N=c1cccco1 | 123.111 | 29.9502 | 0.57157 | 3 | 1 |
51,886 | 3.53197 | 0.94246 | 0.85128 | 4.2533 | 77.12 | -0.2434 | 0.0291 | 0.2725 | 1,399.6819 | 0.172952 | -440.321598 | -440.312944 | -440.311999 | -440.35603 | 32.226 | O=CNC1CCCOC1 | O=CNC1CCCOC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
90,774 | 2.46707 | 1.5721 | 1.37284 | 2.3007 | 77.14 | -0.2494 | 0.068 | 0.3173 | 1,065.1043 | 0.184266 | -424.225816 | -424.217689 | -424.216745 | -424.258481 | 32.511 | CC1OCC2C(O)CC12 | CC1OCC2C(O)CC12 | true | CC1CC2C(C)CCC12 | C1CC2COCC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
43,718 | 4.87602 | 1.04729 | 1.0036 | 4.0128 | 77.27 | -0.2358 | 0.0371 | 0.2729 | 1,211.7814 | 0.148128 | -401.934775 | -401.92695 | -401.926006 | -401.967352 | 30.43 | O=C1CC2(N1)C1CCC21 | O=C1CC2(N1)C1CCC12 | false | CC1CC2(C1)C1CCC12 | O=C1CC2(N1)C1CCC12 | 123.155 | 31.7047 | 0.2849 | 1 | 1 |
48,618 | 2.61652 | 1.67642 | 1.25945 | 3.9236 | 69.65 | -0.2387 | -0.0368 | 0.2019 | 998.4452 | 0.124649 | -437.87906 | -437.8715 | -437.870556 | -437.911754 | 28.368 | O=CC12CC(CC1=O)N2 | O=CC12CC(CC1=O)N2 | true | CCC12CC(CC1C)C2 | O=C1CC2CC1N2 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
108,598 | 2.47512 | 1.42903 | 1.21173 | 0.9955 | 70.45 | -0.2358 | 0.0624 | 0.2982 | 1,109.3107 | 0.159515 | -460.137029 | -460.128411 | -460.127467 | -460.170275 | 32.826 | OCC12OCCC1C2O | OCC12OCCC1C2O | true | CCC12CCCC1C2C | C1CC2CC2O1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
96,993 | 2.90756 | 1.35698 | 1.11115 | 1.1901 | 75.37 | -0.2544 | 0.0197 | 0.2741 | 1,153.6016 | 0.146618 | -439.063358 | -439.054515 | -439.05357 | -439.097132 | 32.348 | CN=C1OC2CCC12O | CN=C1OC2CCC12O | true | CCC1CC2CCC12C | N=C1OC2CCC12 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
77,399 | 2.16995 | 2.02139 | 1.25542 | 4.0606 | 67.42 | -0.2223 | 0.0477 | 0.27 | 1,005.8534 | 0.133024 | -458.859381 | -458.85087 | -458.849925 | -458.891889 | 32.672 | CC1C2(O)C3OC2C13O | CC1C2(O)C3OC2C13O | true | CC1C2(C)C3CC2C13C | C1C2C3OC2C13 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
1,052 | 7.73587 | 2.15357 | 1.70266 | 2.1716 | 55.34 | -0.2009 | 0.0513 | 0.2522 | 703.9166 | 0.103673 | -340.667053 | -340.660679 | -340.659735 | -340.697351 | 22.797 | COC1=NC=CN1 | COc1ncc[nH]1 | false | CCC1CCCC1 | c1c[nH]cn1 | 98.105 | 25.1397 | 0.4183 | 2 | 1 |
85,318 | 2.28563 | 1.81251 | 1.17889 | 3.223 | 79.8 | -0.2514 | 0.0269 | 0.2783 | 1,098.4037 | 0.17282 | -403.168216 | -403.160162 | -403.159218 | -403.200847 | 31.445 | CC1OC(=N)C2CCC12 | CC1OC(=N)C2CCC12 | true | CC1CC(C)C2CCC12 | N=C1OCC2CCC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
59,365 | 3.19553 | 0.96589 | 0.7992 | 0.1341 | 95.31 | -0.2339 | 0.0272 | 0.2611 | 1,562.3929 | 0.228664 | -352.383226 | -352.373126 | -352.372182 | -352.418152 | 38.734 | CC(C)C1CC(C)C=C1 | CC1C=CC(C(C)C)C1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 124.227 | 41.249 | 2.8546 | 0 | 0 |
117,384 | 3.90898 | 0.79397 | 0.72913 | 2.8985 | 76.96 | -0.2304 | -0.0156 | 0.2149 | 1,613.8876 | 0.168266 | -440.246394 | -440.236396 | -440.235452 | -440.282749 | 34.945 | COCC(=O)CN1CC1 | COCC(=O)CN1CC1 | true | CCCC(C)CC1CC1 | C1CN1 | 129.159 | 33.323 | -0.4825 | 3 | 0 |
91,519 | 2.55766 | 1.45761 | 1.13469 | 13.0545 | 73.28 | -0.1777 | -0.0089 | 0.1689 | 1,115.0972 | 0.147707 | -439.027794 | -439.019214 | -439.01827 | -439.061354 | 32.047 | CC1[NH2+]C2CC12C([O-])=O | CC1[NH2+]C2CC12C(=O)[O-] | false | CC(C)C12CC1CC2C | C1[NH2+]C2CC12 | 127.143 | 27.2324 | -2.5395 | 2 | 1 |
100,713 | 2.89086 | 0.92763 | 0.83142 | 3.7933 | 70.79 | -0.2529 | 0.0142 | 0.267 | 1,431.9909 | 0.169906 | -477.451774 | -477.441478 | -477.440533 | -477.487517 | 37.245 | CC(CO)C([NH3+])C([O-])=O | CC(CO)C([NH3+])C(=O)[O-] | false | CCC(C)C(C)C(C)C | 133.147 | 27.9329 | -3.0248 | 3 | 2 | |
117,268 | 4.43018 | 0.71827 | 0.6659 | 1.189 | 79.84 | -0.2409 | -0.0113 | 0.2297 | 1,730.5753 | 0.181224 | -424.230237 | -424.220207 | -424.219263 | -424.266942 | 35.425 | OCCC(=O)C1CCC1 | O=C(CCO)C1CCC1 | false | CCCC(C)C1CCC1 | C1CCC1 | 128.171 | 34.0508 | 0.738 | 2 | 1 |
16,334 | 3.02696 | 1.79004 | 1.38903 | 1.4173 | 67.47 | -0.235 | 0.0658 | 0.3008 | 947.366 | 0.152703 | -384.893771 | -384.885594 | -384.88465 | -384.92636 | 30.549 | CC1OC2CC12CO | CC1OC2CC12CO | true | CCC12CC1CC2C | C1OC2CC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
119,133 | 2.39363 | 1.15063 | 0.91987 | 2.6976 | 68.21 | -0.2487 | 0.0137 | 0.2624 | 1,303.8766 | 0.14592 | -476.229507 | -476.219695 | -476.218751 | -476.264836 | 35.17 | NC(=O)C1(CCO)CO1 | NC(=O)C1(CCO)CO1 | true | CCCC1(C(C)C)CC1 | C1CO1 | 131.131 | 29.5802 | -1.3769 | 3 | 2 |
56,588 | 2.95323 | 1.04474 | 0.83577 | 1.236 | 84.68 | -0.2584 | 0.0331 | 0.2915 | 1,416.4893 | 0.179567 | -387.038517 | -387.028163 | -387.027218 | -387.074015 | 38.435 | CC(C(O)C#C)C1CC1 | C#CC(O)C(C)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
25,235 | 3.33669 | 1.6241 | 1.10044 | 5.9788 | 73.2 | -0.2187 | 0.0088 | 0.2275 | 1,021.6163 | 0.116532 | -416.880824 | -416.873818 | -416.872874 | -416.91227 | 27.094 | O=C1NCC2=C1C=CN2 | O=C1NCc2[nH]ccc21 | false | CC1CCC2CCCC12 | O=C1NCc2[nH]ccc21 | 122.127 | 31.9629 | 0.2581 | 1 | 2 |
98,371 | 2.18611 | 1.17639 | 0.82016 | 3.8631 | 75.93 | -0.2501 | -0.0372 | 0.2129 | 1,394.0421 | 0.130629 | -421.817299 | -421.806878 | -421.805934 | -421.854644 | 35.511 | CCC(=O)C(C=O)C#C | C#CC(C=O)C(=O)CC | false | CCC(C)C(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
64,002 | 3.19385 | 1.04293 | 0.94526 | 4.2803 | 80.11 | -0.2487 | -0.0549 | 0.1938 | 1,300.619 | 0.157636 | -423.058852 | -423.049839 | -423.048895 | -423.092631 | 34.101 | CC1(O)CC=C(C1)C=O | CC1(O)CC=C(C=O)C1 | false | CCC1CCC(C)(C)C1 | C1=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
41,617 | 4.14912 | 1.27865 | 1.15659 | 1.8865 | 67.61 | -0.2257 | 0.0668 | 0.2925 | 1,068.6305 | 0.13652 | -458.897819 | -458.890453 | -458.889508 | -458.930568 | 27.758 | C1OC2C1C21COCO1 | C1OCC2(O1)C1COC12 | false | C1CCC2(C1)C1CCC12 | C1OCC2(O1)C1COC12 | 128.127 | 27.865 | -0.2419 | 3 | 0 |
28,212 | 4.54397 | 1.22203 | 0.98833 | 1.4316 | 79.77 | -0.2133 | 0.0134 | 0.2267 | 1,207.3562 | 0.149929 | -402.000702 | -401.992834 | -401.99189 | -402.033457 | 29.265 | CC1=NC2=C(CCC2)O1 | Cc1nc2c(o1)CCC2 | false | CC1CC2CCCC2C1 | c1nc2c(o1)CCC2 | 123.155 | 33.265 | 1.47172 | 2 | 0 |
102,316 | 2.57535 | 0.99124 | 0.77543 | 3.306 | 80.8 | -0.2203 | 0.019 | 0.2392 | 1,539.2426 | 0.179815 | -420.387536 | -420.37645 | -420.375505 | -420.425167 | 38.018 | COC(CN(C)C)C#N | COC(C#N)CN(C)C | false | CCC(CC)CC(C)C | 128.175 | 34.964 | 0.08658 | 3 | 0 | |
8,539 | 3.44512 | 2.2376 | 1.6432 | 1.5744 | 72.39 | -0.2095 | 0.0774 | 0.2869 | 838.9252 | 0.153443 | -343.864878 | -343.85753 | -343.856586 | -343.895992 | 28.72 | CN1C2C3NC2(C)C13 | CN1C2C3NC2(C)C31 | false | CC1C2C3CC2(C)C13 | N1C2C3NC2C13 | 110.16 | 30.6677 | -0.5869 | 2 | 1 |
14,254 | 4.0395 | 1.80816 | 1.66289 | 3.0683 | 62.38 | -0.2605 | 0.0041 | 0.2646 | 824.8696 | 0.119021 | -399.769577 | -399.762727 | -399.761783 | -399.800659 | 25.805 | CC1OC2C1OC2=N | CC1OC2C(=N)OC12 | false | CC1CC2C(C)CC12 | N=C1OC2COC12 | 113.116 | 26.9347 | 0.14977 | 3 | 1 |
75,118 | 3.07324 | 1.23142 | 0.96524 | 4.6084 | 78.32 | -0.2373 | 0.0027 | 0.24 | 1,242.7037 | 0.15946 | -423.066138 | -423.057429 | -423.056485 | -423.09989 | 32.413 | CC1=CCC(=O)OCC1 | CC1=CCC(=O)OCC1 | true | CC1CCCC(C)CC1 | O=C1CC=CCCO1 | 126.155 | 33.95 | 1.2697 | 2 | 0 |
6,392 | 4.34478 | 0.94426 | 0.88292 | 2.4778 | 78.98 | -0.2418 | -0.0081 | 0.2337 | 1,426.0467 | 0.196976 | -350.24224 | -350.231781 | -350.230837 | -350.27826 | 36.875 | CCC(C)CC(C)=O | CCC(C)CC(C)=O | true | CCC(C)CC(C)C | 114.188 | 34.753 | 2.0116 | 1 | 0 | |
42,196 | 3.09847 | 1.37165 | 1.06319 | 2.5924 | 77.21 | -0.2487 | -0.0623 | 0.1864 | 1,119.0596 | 0.123089 | -400.677685 | -400.669457 | -400.668513 | -400.71087 | 30.628 | O=C(C#C)C12CN1CC2 | C#CC(=O)C12CCN1C2 | false | CCC(C)C12CCC1C2 | C1CN2CC12 | 121.139 | 32.761 | -0.3532 | 2 | 0 |
66,145 | 3.38026 | 0.97014 | 0.86282 | 1.9444 | 79.35 | -0.2439 | 0.0861 | 0.33 | 1,424.8653 | 0.180186 | -424.17805 | -424.168475 | -424.16753 | -424.213401 | 35.373 | CC1(CC1)OCC1CO1 | CC1(OCC2CO2)CC1 | false | CC1(CCC2CC2)CC1 | C1CC1OCC1CO1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
24,382 | 3.78636 | 1.63116 | 1.15084 | 1.8854 | 72.65 | -0.1883 | 0.006 | 0.1944 | 987.8212 | 0.116339 | -416.841733 | -416.835055 | -416.83411 | -416.87285 | 26.246 | C1N=CNC2=C1C=CO2 | C1=NCc2ccoc2N1 | false | C1CCC2CCCC2C1 | C1=NCc2ccoc2N1 | 122.127 | 34.5267 | 1.2334 | 3 | 1 |
104,755 | 2.86037 | 1.18183 | 0.95869 | 1.3884 | 78.71 | -0.2389 | 0.0412 | 0.2802 | 1,260.1589 | 0.156091 | -422.959061 | -422.949059 | -422.948114 | -422.993779 | 36.763 | COC1(CO)CC1C#C | C#CC1CC1(CO)OC | false | CCC1CC1(CC)CC | C1CC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
72,073 | 2.86127 | 1.61275 | 1.44906 | 3.3805 | 78.6 | -0.2293 | -0.0029 | 0.2263 | 995.7815 | 0.161615 | -385.929294 | -385.922059 | -385.921115 | -385.9606 | 29.616 | CC12CC3CC1C2C3=O | CC12CC3CC1C2C3=O | true | CC1C2CC3C1C3(C)C2 | O=C1C2CC3C(C2)C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
132,983 | 3.37853 | 1.35276 | 0.97179 | 1.9574 | 72.24 | -0.2188 | -0.0389 | 0.1799 | 1,122.7236 | 0.114369 | -458.140846 | -458.133366 | -458.132422 | -458.172895 | 28.234 | CN1C=NC(F)=CC1=N | Cn1cnc(F)cc1=N | false | CC1CCC(C)C(C)C1 | N=c1ccnc[nH]1 | 127.122 | 29.0207 | 0.03867 | 3 | 1 |
119,703 | 3.44356 | 0.92387 | 0.83804 | 1.7228 | 82.12 | -0.2231 | 0.0789 | 0.302 | 1,469.2624 | 0.193756 | -404.300827 | -404.291123 | -404.290179 | -404.335756 | 36.123 | CC1N2CCC12CCO | CC1N2CCC12CCO | true | CCCC12CCC1C2C | C1CN2CC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
76,369 | 2.15643 | 1.45992 | 1.19926 | 4.4027 | 65.08 | -0.2819 | -0.0186 | 0.2634 | 1,054.0666 | 0.087525 | -452.735698 | -452.72698 | -452.726035 | -452.769111 | 31.094 | OC1C(O)C1(C#N)C#N | N#CC1(C#N)C(O)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 124.099 | 25.6726 | -1.24464 | 4 | 2 |
117,912 | 3.80908 | 0.79665 | 0.70666 | 3.7293 | 74.63 | -0.2708 | -0.0871 | 0.1837 | 1,584.5057 | 0.144321 | -439.09565 | -439.085186 | -439.084242 | -439.132271 | 35.261 | COCC(C)C(=O)C#N | COCC(C)C(=O)C#N | true | CCCC(C)C(C)CC | 127.143 | 31.66 | 0.36158 | 3 | 0 | |
25,745 | 2.6849 | 1.52169 | 0.98301 | 2.2781 | 73.37 | -0.2479 | -0.0434 | 0.2046 | 1,155.8082 | 0.123349 | -437.954352 | -437.945699 | -437.944755 | -437.988205 | 30.583 | CC(=O)C1=C(C)OC=N1 | CC(=O)c1ncoc1C | false | CC(C)C1CCCC1C | c1cocn1 | 125.127 | 31.2445 | 1.18562 | 3 | 0 |
66,719 | 2.91947 | 1.69542 | 1.30151 | 5.6649 | 71.1 | -0.2483 | 0.0109 | 0.2592 | 946.5322 | 0.100239 | -399.445247 | -399.438179 | -399.437235 | -399.476633 | 27.716 | OC12C3C4C3C1(C#N)C24 | N#CC12C3C4C3C1(O)C42 | false | CCC12C3C4C3C1(C)C42 | C12C3C1C1C2C31 | 119.123 | 26.9558 | -0.25332 | 2 | 1 |
84,801 | 2.73197 | 1.34569 | 1.1007 | 2.6504 | 73.25 | -0.2374 | 0.0029 | 0.2403 | 1,133.8513 | 0.148928 | -439.125684 | -439.117145 | -439.116201 | -439.15932 | 32.493 | NC(=O)C1CC=CC1O | NC(=O)C1CC=CC1O | true | CC(C)C1CCCC1C | C1=CCCC1 | 127.143 | 32.4482 | -0.5913 | 2 | 2 |
98,874 | 4.0097 | 1.04251 | 0.88778 | 2.1745 | 74.27 | -0.215 | 0.0179 | 0.2329 | 1,324.5141 | 0.147643 | -439.108501 | -439.099492 | -439.098548 | -439.143681 | 31.709 | COC(=O)C1NCC=C1 | COC(=O)C1C=CCN1 | false | CCC(C)C1CCCC1 | C1=CCNC1 | 127.143 | 32.9467 | -0.3126 | 3 | 1 |
45,873 | 2.03698 | 1.84452 | 1.28196 | 4.7761 | 71.35 | -0.2392 | -0.0319 | 0.2073 | 1,008.1969 | 0.114745 | -416.86729 | -416.859588 | -416.858644 | -416.899812 | 28.653 | O=C1NC=CCC1C#N | N#CC1CC=CNC1=O | false | CCC1CCCCC1C | O=C1CCC=CN1 | 122.127 | 31.0027 | 0.15978 | 2 | 1 |
112,674 | 3.24941 | 1.0219 | 0.8182 | 2.6504 | 83.7 | -0.2213 | -0.0159 | 0.2055 | 1,466.2006 | 0.193347 | -404.376883 | -404.36721 | -404.366266 | -404.411518 | 35.828 | CCN1CC(C)C(=O)C1 | CCN1CC(=O)C(C)C1 | false | CCC1CC(C)C(C)C1 | O=C1CCNC1 | 127.187 | 36.285 | 0.5271 | 2 | 0 |
84,285 | 3.29808 | 1.67101 | 1.49549 | 3.3784 | 71.36 | -0.253 | -0.0243 | 0.2288 | 933.9954 | 0.138024 | -417.943922 | -417.93711 | -417.936166 | -417.974968 | 27.253 | CC1N=C2OCC3C1N23 | CC1N=C2OCC3C1N23 | true | CC1CC2CCC3C1C23 | C1N=C2OCC3C1N23 | 124.143 | 32.264 | -0.1725 | 3 | 0 |
40,031 | 3.50121 | 1.53237 | 1.42913 | 2.0476 | 77.64 | -0.2281 | 0.0735 | 0.3016 | 980.2893 | 0.162662 | -382.010117 | -382.003351 | -382.002407 | -382.041103 | 28.241 | C1NC11CC2CC3C1N23 | C1C2CC3(CN3)C3C1N23 | false | C1C2CC3(CC3)C3C1C23 | C1C2CC3(CN3)C3C1N23 | 122.171 | 33.1707 | -0.4428 | 2 | 1 |
121,825 | 3.36516 | 0.70326 | 0.6806 | 3.0786 | 83.78 | -0.2479 | -0.0194 | 0.2285 | 1,779.3459 | 0.201445 | -425.430809 | -425.41925 | -425.418305 | -425.468579 | 40.21 | COCCC(C)(C)C=O | COCCC(C)(C)C=O | true | CCCCC(C)(C)CC | 130.187 | 36.338 | 1.248 | 2 | 0 | |
58,300 | 3.39552 | 0.85303 | 0.71928 | 2.1387 | 86.77 | -0.2288 | 0.0687 | 0.2975 | 1,658.4532 | 0.215363 | -405.517445 | -405.506702 | -405.505758 | -405.553507 | 39.774 | CC(C)C(O)CN1CC1 | CC(C)C(O)CN1CC1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 129.203 | 37.2848 | 0.3189 | 2 | 1 |
40,573 | 4.21314 | 1.17876 | 1.11011 | 1.5907 | 78.3 | -0.2285 | 0.0817 | 0.3102 | 1,155.255 | 0.160221 | -385.802112 | -385.794884 | -385.79394 | -385.834151 | 29.114 | C1CC1C1C2C3OC1C23 | C1CC1C1C2OC3C2C31 | false | C1CC1C1C2CC3C2C31 | C1CC1C1C2OC3C2C31 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
131,154 | 4.10483 | 1.49094 | 1.25108 | 4.2778 | 67.52 | -0.246 | -0.0209 | 0.2252 | 952.1219 | 0.102287 | -432.780383 | -432.773803 | -432.772859 | -432.811255 | 25.886 | OC12CC1N1N=NC=C21 | OC12CC1n1nncc12 | false | CC12CC1C1CCCC12 | c1nnn2c1C1CC12 | 123.115 | 27.5728 | -0.5759 | 4 | 1 |
29,724 | 2.40498 | 1.66065 | 0.99108 | 1.9823 | 64.1 | -0.1744 | 0.0565 | 0.2309 | 1,114.0214 | 0.111719 | -491.112689 | -491.103379 | -491.102435 | -491.147571 | 32.901 | CN1C(O)=NC(O)=C1O | Cn1c(O)nc(O)c1O | false | CC1CC(C)C(C)C1C | c1c[nH]cn1 | 130.103 | 28.2024 | -0.4631 | 5 | 3 |
67,102 | 2.59694 | 2.04737 | 1.72168 | 1.607 | 78.86 | -0.2351 | 0.0931 | 0.3281 | 899.5433 | 0.160734 | -385.802514 | -385.795596 | -385.794652 | -385.833319 | 28.83 | CC12C3CC11COC2C31 | CC12C3CC14COC2C34 | false | CC12C3CCC14CC2C34 | C1OC2C3C4CC13C42 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
85,977 | 2.88211 | 1.23152 | 1.07148 | 2.0606 | 81.7 | -0.2391 | 0.0781 | 0.3172 | 1,251.8501 | 0.193516 | -404.318618 | -404.309191 | -404.308247 | -404.352747 | 35.821 | CC1CC(C)(O1)C1CN1 | CC1CC(C)(C2CN2)O1 | false | CC1CC(C)(C2CC2)C1 | C1CC(C2CN2)O1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
67,905 | 2.4853 | 1.97443 | 1.39553 | 3.9623 | 69.26 | -0.2604 | 0.0204 | 0.2807 | 945.2908 | 0.123453 | -437.831299 | -437.823965 | -437.823021 | -437.862817 | 28.883 | CC12OC(=N)C1C1OC21 | CC12OC(=N)C1C1OC12 | false | CC1CC2(C)C3CC3C12 | N=C1OC2C3OC3C12 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
82,757 | 2.20089 | 2.17257 | 1.52482 | 1.5524 | 77.35 | -0.2278 | 0.0759 | 0.3037 | 966.1479 | 0.172157 | -403.101693 | -403.09405 | -403.093106 | -403.133215 | 31.27 | CC1C2OC3C2NC13C | CC1C2OC3C2NC13C | true | CC1C2CC3C2CC13C | C1C2NC3C1OC23 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
51,642 | 5.11941 | 0.85513 | 0.80195 | 4.874 | 78.41 | -0.247 | 0.028 | 0.2751 | 1,441.0288 | 0.160867 | -419.185683 | -419.177385 | -419.176441 | -419.220112 | 30.864 | N=COC1CC2NC2C1 | N=COC1CC2NC2C1 | true | CCCC1CC2CC2C1 | C1CC2NC2C1 | 126.159 | 33.6024 | 0.11287 | 3 | 2 |
5,484 | 3.32957 | 2.05857 | 1.28226 | 3.5078 | 65.79 | -0.2402 | -0.0522 | 0.188 | 890.9599 | 0.108375 | -378.781714 | -378.774649 | -378.773705 | -378.813076 | 25.401 | CC1=CN=CN1C=O | Cc1cncn1C=O | false | CCC1CCCC1C | c1c[nH]cn1 | 110.116 | 29.1125 | 0.22982 | 3 | 0 |
47,077 | 3.02424 | 1.56825 | 1.08332 | 2.7713 | 76.36 | -0.2371 | -0.0617 | 0.1754 | 1,081.6138 | 0.137594 | -421.852322 | -421.845064 | -421.84412 | -421.884201 | 28.007 | O=C1COC2CCC=C12 | O=C1COC2CCC=C12 | true | CC1CCC2CCCC12 | O=C1COC2CCC=C12 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
80,223 | 2.27123 | 1.5566 | 1.21725 | 4.5706 | 72.02 | -0.2518 | -0.0426 | 0.2092 | 1,071.6156 | 0.121949 | -437.862537 | -437.854008 | -437.853063 | -437.895993 | 30.824 | CC1N2CC(=O)C12C=O | CC1N2CC(=O)C12C=O | true | CCC12C(C)CC1C2C | O=C1CN2CC12 | 125.127 | 29.97 | -0.7891 | 3 | 0 |
3,320 | 6.06086 | 1.95939 | 1.75963 | 1.0901 | 64.25 | -0.2428 | 0.0861 | 0.3289 | 773.7766 | 0.148655 | -309.676719 | -309.66985 | -309.668906 | -309.707505 | 25.669 | COC1CC2CC12 | COC1CC2CC21 | false | CCC1CC2CC12 | C1CC2CC12 | 98.145 | 27.011 | 1.0412 | 1 | 0 |
132,546 | 3.0512 | 1.30653 | 0.92525 | 3.7522 | 78.11 | -0.2452 | -0.0229 | 0.2223 | 1,214.3007 | 0.135945 | -426.055264 | -426.047099 | -426.046155 | -426.087889 | 30.778 | CC1=CN=C(F)C=C1C | Cc1cnc(F)cc1C | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 125.146 | 33.669 | 1.83754 | 1 | 0 |
99,224 | 4.69804 | 0.71122 | 0.62541 | 8.1749 | 73.48 | -0.2322 | 0.028 | 0.2602 | 1,724.4148 | 0.147022 | -472.448523 | -472.438403 | -472.437458 | -472.484791 | 35.411 | CNC(=[NH2+])NCC([O-])=O | CNC(=[NH2+])NCC(=O)[O-] | false | CCC(C)CCC(C)C | 131.135 | 29.0018 | -4.3396 | 2 | 3 | |
82,125 | 3.13946 | 1.17818 | 0.98466 | 6.1329 | 72.15 | -0.2517 | 0.0351 | 0.2869 | 1,193.4587 | 0.136041 | -417.965705 | -417.957249 | -417.956305 | -417.999474 | 31.115 | OC1C2CN2C1CC#N | N#CCC1C(O)C2CN12 | false | CCCC1C(C)C2CC12 | C1CN2CC12 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
130,193 | 3.53324 | 1.76057 | 1.17767 | 3.3149 | 69.18 | -0.1976 | 0.0164 | 0.214 | 955.9034 | 0.104945 | -429.073346 | -429.0663 | -429.065356 | -429.104604 | 27.038 | NC1=NNC2=NC=CN12 | Nc1n[nH]c2nccn12 | false | CC1CCC2CCCC12 | c1cn2cn[nH]c2n1 | 123.119 | 31.7501 | -0.3604 | 4 | 2 |
7,519 | 5.00796 | 1.17871 | 1.10383 | 2.0368 | 74.03 | -0.2541 | 0.0498 | 0.3039 | 1,132.29 | 0.150067 | -347.761991 | -347.752725 | -347.751781 | -347.795742 | 33.68 | CC1OC1(C)CC#C | C#CCC1(C)OC1C | false | CCCC1(C)CC1C | C1CO1 | 110.156 | 32.402 | 1.1871 | 1 | 0 |
131,472 | 3.33444 | 1.59127 | 1.13018 | 1.5217 | 73.51 | -0.2193 | -0.0198 | 0.1994 | 1,012.6508 | 0.115982 | -416.82125 | -416.814357 | -416.813413 | -416.852437 | 27.223 | OC1C=CC2=NNC=C12 | OC1C=Cc2n[nH]cc21 | false | CC1CCC2CCCC12 | C1=Cc2n[nH]cc2C1 | 122.127 | 32.5815 | 0.4699 | 2 | 2 |
7,362 | 3.4974 | 1.00729 | 0.92476 | 2.3657 | 68.23 | -0.2427 | 0.0333 | 0.2761 | 1,305.9645 | 0.163639 | -402.233111 | -402.222852 | -402.221908 | -402.269722 | 35.215 | CC(CCO)C(N)=O | CC(CCO)C(N)=O | true | CCCC(C)C(C)C | 117.148 | 30.0612 | -0.5098 | 2 | 2 | |
127,363 | 3.73069 | 1.30451 | 0.97251 | 5.4156 | 66.8 | -0.2495 | -0.0396 | 0.21 | 1,130.6184 | 0.101631 | -470.062866 | -470.054816 | -470.053871 | -470.096064 | 27.921 | CN1C=NN(C=O)C1=O | Cn1cnn(C=O)c1=O | false | CCC1CCC(C)C1C | O=c1[nH]cn[nH]1 | 127.103 | 29.6165 | -1.3799 | 5 | 0 |
58,182 | 2.06371 | 1.42736 | 1.00682 | 0.3834 | 65.91 | -0.2612 | -0.1077 | 0.1535 | 1,202.6329 | 0.131722 | -496.111508 | -496.101414 | -496.10047 | -496.146915 | 35.503 | CC(O)C(O)C(=O)C=O | CC(O)C(O)C(=O)C=O | true | CCC(C)C(C)C(C)C | 132.115 | 28.7586 | -1.5039 | 4 | 2 | |
93,929 | 3.43588 | 1.09731 | 0.93362 | 5.3503 | 73.95 | -0.2452 | 0.019 | 0.2642 | 1,289.8975 | 0.172979 | -440.334365 | -440.325697 | -440.324753 | -440.368662 | 32.518 | CC1C[NH2+]C(C1)C([O-])=O | CC1C[NH2+]C(C(=O)[O-])C1 | false | CC1CCC(C(C)C)C1 | C1CC[NH2+]C1 | 129.159 | 29.3684 | -2.2919 | 2 | 1 |
47,281 | 3.07146 | 1.25538 | 0.92329 | 1.6351 | 77.91 | -0.2591 | -0.0952 | 0.164 | 1,211.1163 | 0.136913 | -421.874834 | -421.866798 | -421.865854 | -421.908551 | 29.78 | O=C1CCCC(=O)C=C1 | O=C1C=CC(=O)CCC1 | false | CC1CCCC(C)CC1 | O=C1C=CC(=O)CCC1 | 124.139 | 33.005 | 0.8647 | 2 | 0 |
127,828 | 4.59034 | 1.07116 | 0.87452 | 3.3662 | 75.31 | -0.2204 | -0.0138 | 0.2067 | 1,281.8615 | 0.126514 | -430.275738 | -430.267431 | -430.266487 | -430.308948 | 30.387 | CN=C(N)C1=NNC=N1 | CN=C(N)c1nc[nH]n1 | false | CCC(C)C1CCCC1 | c1nc[nH]n1 | 125.135 | 33.0311 | -0.8602 | 3 | 2 |
24,564 | 2.23884 | 2.13914 | 1.2606 | 4.2362 | 79.7 | -0.1982 | -0.03 | 0.1682 | 966.164 | 0.115149 | -412.985625 | -412.978258 | -412.977314 | -413.017414 | 27.798 | N1C=NC=CN=CN=C1 | c1cnc[nH]cncn1 | false | C1CCCCCCCC1 | c1cnc[nH]cncn1 | 122.131 | 31.8057 | 0.3241 | 3 | 1 |
83,773 | 2.75643 | 1.77893 | 1.59075 | 1.3916 | 80.95 | -0.234 | 0.0803 | 0.3143 | 971.2142 | 0.185454 | -387.061185 | -387.053874 | -387.05293 | -387.092659 | 30.166 | CC1C2OCC3CC2C13 | CC1C2OCC3CC2C31 | false | CC1C2CCC3CC2C31 | C1OC2CC3C1CC23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
115,472 | 3.76863 | 0.97142 | 0.81277 | 1.8057 | 68.92 | -0.2661 | -0.0817 | 0.1844 | 1,350.7676 | 0.124163 | -475.034538 | -475.026034 | -475.02509 | -475.068681 | 29.91 | OCC1COC(C=O)=N1 | O=CC1=NC(CO)CO1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 129.115 | 30.3248 | -1.0251 | 4 | 1 |
121,225 | 2.85713 | 0.83421 | 0.70445 | 0.9942 | 90.21 | -0.2495 | 0.0821 | 0.3317 | 1,735.9719 | 0.227971 | -389.47481 | -389.464143 | -389.463198 | -389.511082 | 38.668 | CCC1CCC1COC | CCC1CCC1COC | true | CCCC1CCC1CC | C1CCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
38,233 | 3.08464 | 2.0963 | 1.72016 | 1.1867 | 75.75 | -0.2179 | 0.0095 | 0.2274 | 843.0936 | 0.148813 | -401.777818 | -401.771511 | -401.770566 | -401.807858 | 27.772 | C1C2OC11CCN3C2C13 | C1CC23CC(O2)C2C3N12 | false | C1CC23CC(C2)C2C1C23 | C1CC23CC(O2)C2C3N12 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
126,439 | 2.70447 | 1.5113 | 0.98105 | 3.8964 | 79.53 | -0.2262 | -0.0346 | 0.1916 | 1,176.5283 | 0.138016 | -414.208134 | -414.199896 | -414.198952 | -414.241449 | 30.565 | CCC1=NNC=NC1=N | CCc1n[nH]cnc1=N | false | CCC1CCCCC1C | N=c1cn[nH]cn1 | 124.147 | 31.6154 | -0.15343 | 3 | 2 |
13,875 | 3.96799 | 1.42634 | 1.10634 | 1.3769 | 75.6 | -0.2356 | 0.0298 | 0.2653 | 1,096.2295 | 0.177253 | -349.019552 | -349.011155 | -349.010211 | -349.052378 | 31.868 | CC(O)C1CC=CC1 | CC(O)C1CC=CC1 | true | CC(C)C1CCCC1 | C1=CCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
52,391 | 6.95237 | 0.53997 | 0.52227 | 3.0301 | 78.53 | -0.2512 | 0.0187 | 0.2699 | 2,061.7401 | 0.170093 | -440.253368 | -440.243479 | -440.242535 | -440.290906 | 33.239 | N=COCCC1COC1 | N=COCCC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 129.159 | 33.6617 | 0.64657 | 3 | 1 |
56,714 | 2.85759 | 1.29081 | 1.04737 | 2.7658 | 71.7 | -0.2724 | 0.0098 | 0.2822 | 1,133.7373 | 0.110628 | -416.744928 | -416.735835 | -416.734891 | -416.778971 | 32.965 | NC(C#N)C1(CO1)C#C | C#CC1(C(N)C#N)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 122.127 | 31.1044 | -0.76052 | 3 | 1 |
112,755 | 2.59008 | 1.29545 | 0.97397 | 1.5888 | 84.31 | -0.197 | 0.0869 | 0.2839 | 1,309.231 | 0.192344 | -404.2918 | -404.282096 | -404.281152 | -404.326335 | 36.105 | COC1CN(C)C11CC1 | COC1CN(C)C12CC2 | false | CCC1CC(C)C12CC2 | C1CC2(CC2)N1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
49,402 | 4.12611 | 1.42682 | 1.30485 | 3.645 | 70.83 | -0.2412 | -0.0235 | 0.2177 | 967.3147 | 0.125193 | -400.690979 | -400.684391 | -400.683446 | -400.722384 | 26.089 | O=CC1C2C3C2C2C3N12 | O=CC1C2C3C2C2C3N12 | true | CCC1C2C3C2C2C1C32 | C1C2C3C2C2C3N12 | 121.139 | 29.737 | -0.5039 | 2 | 0 |
31,362 | 4.00074 | 1.18736 | 0.92112 | 5.2907 | 78.14 | -0.217 | -0.025 | 0.192 | 1,225.0124 | 0.127346 | -430.302901 | -430.294484 | -430.29354 | -430.33701 | 30.023 | CNC1=[NH+]C(=N)N=C[N-]1 | CNc1[n-]cnc(=N)[nH+]1 | false | CCC1CCCC(C)C1 | N=c1nc[n-]c[nH+]1 | 125.135 | 29.5141 | -1.62593 | 3 | 2 |
51,383 | 3.23021 | 1.20771 | 1.08266 | 4.6929 | 69.09 | -0.2702 | -0.001 | 0.2692 | 1,131.072 | 0.112006 | -453.894328 | -453.886513 | -453.885569 | -453.927577 | 28.52 | N=COC1C2OC(=N)C12 | N=COC1C2OC(=N)C12 | true | CCCC1C2CC(C)C12 | N=C1OC2CC12 | 126.115 | 29.7464 | -0.01546 | 4 | 2 |
110,260 | 2.75133 | 1.19321 | 0.96915 | 1.9184 | 84.52 | -0.2123 | 0.0698 | 0.2822 | 1,332.5832 | 0.192752 | -404.261619 | -404.251919 | -404.250975 | -404.296124 | 36.551 | CCC1C2C(O)C1N2C | CCC1C2C(O)C1N2C | true | CCC1C2C(C)C1C2C | C1C2CC1N2 | 127.187 | 35.1268 | 0.0697 | 2 | 1 |
49,923 | 2.74972 | 1.33823 | 1.07964 | 4.4059 | 68.26 | -0.2415 | -0.0484 | 0.1931 | 1,107.0804 | 0.110211 | -457.770658 | -457.762456 | -457.761512 | -457.804308 | 28.98 | O=CC1OC(C=O)C=C1 | O=CC1C=CC(C=O)O1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 126.111 | 29.929 | -0.2922 | 3 | 0 |
107,963 | 2.77953 | 1.35933 | 1.30135 | 1.5761 | 71.72 | -0.2333 | 0.0494 | 0.2827 | 1,075.5306 | 0.14613 | -438.969238 | -438.960779 | -438.959835 | -439.00236 | 32.073 | CC12OC3C1NC23CO | CC12OC3C1NC32CO | false | CCC12CC3C1CC32C | N1C2C3OC2C13 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
69,309 | 2.86037 | 1.33169 | 1.26566 | 1.2259 | 83.46 | -0.2276 | 0.0195 | 0.2471 | 1,135.2044 | 0.181294 | -387.088893 | -387.079894 | -387.07895 | -387.121582 | 36.079 | CC1(C)C=CC2(O)CC12 | CC1(C)C=CC2(O)CC12 | true | CC1(C)CCC2(C)CC12 | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
2,485 | 4.97197 | 2.70748 | 2.50032 | 2.0761 | 55.65 | -0.2442 | 0.0826 | 0.3268 | 603.0496 | 0.1273 | -345.629039 | -345.623516 | -345.622572 | -345.658078 | 22.389 | OC1CC2CC1O2 | OC1CC2CC1O2 | true | CC1CC2CC1C2 | C1CC2CC1O2 | 100.117 | 23.9018 | -0.0915 | 2 | 1 |
49,758 | 3.22068 | 1.42591 | 1.15586 | 2.2018 | 76.6 | -0.2242 | -0.0273 | 0.1969 | 1,076.6194 | 0.148361 | -401.93273 | -401.925077 | -401.924133 | -401.965275 | 29.119 | O=CC1C=CC2CCN12 | O=CC1C=CC2CCN12 | true | CCC1CCC2CCC12 | C1=CC2CCN2C1 | 123.155 | 34.103 | 0.198 | 2 | 0 |
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