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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
62,138 | 4.7793 | 0.67304 | 0.64676 | 4.0368 | 77.61 | -0.2636 | 0.0147 | 0.2783 | 1,697.7797 | 0.15833 | -419.255457 | -419.245245 | -419.244301 | -419.29212 | 35.318 | CC(CNC=O)CC#N | CC(CC#N)CNC=O | false | CCCCC(C)CCC | 126.159 | 33.4607 | 0.28218 | 2 | 1 | |
56,229 | 5.12438 | 0.62881 | 0.56612 | 4.9082 | 69.72 | -0.2508 | -0.0163 | 0.2344 | 1,889.663 | 0.144537 | -476.290721 | -476.280105 | -476.279161 | -476.329015 | 35.801 | CC(=O)CCOC(N)=O | CC(=O)CCOC(N)=O | true | CC(C)CCCC(C)C | 131.131 | 30.8334 | 0.0608 | 3 | 1 | |
11,972 | 2.87066 | 1.97166 | 1.75119 | 2.4142 | 67.89 | -0.2267 | 0.0665 | 0.2931 | 868.0129 | 0.151644 | -384.904857 | -384.896617 | -384.895673 | -384.93706 | 31.46 | CC1(O)COC11CC1 | CC1(O)COC12CC2 | false | CC1(C)CCC12CC2 | C1CC2(CC2)O1 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
102,036 | 2.14756 | 1.40146 | 0.91312 | 1.6273 | 71.28 | -0.2642 | -0.0166 | 0.2476 | 1,296.2932 | 0.145622 | -476.282744 | -476.272645 | -476.271701 | -476.318691 | 34.3 | CCN(C=O)C(=O)OC | CCN(C=O)C(=O)OC | true | CCC(C)C(CC)CC | 131.131 | 30.849 | 0.2311 | 3 | 0 | |
123,832 | 3.58369 | 1.56087 | 1.12915 | 3.3024 | 67.02 | -0.2604 | -0.0393 | 0.221 | 1,005.8032 | 0.114502 | -453.926601 | -453.919845 | -453.918901 | -453.957807 | 26.034 | C1CC2=C(CO1)ON=N2 | C1Cc2nnoc2CO1 | false | C1CCC2CCCC2C1 | C1Cc2nnoc2CO1 | 126.115 | 27.658 | 0.1423 | 4 | 0 |
39,848 | 2.88841 | 1.76594 | 1.37701 | 1.5129 | 71.4 | -0.229 | 0.0526 | 0.2816 | 952.7243 | 0.137794 | -417.922502 | -417.915696 | -417.914752 | -417.953536 | 27.899 | C1OC11C2NC2C2NC12 | C1OC12C1NC1C1NC12 | false | C1C2C3CC3C3(CC3)C12 | C1OC12C1NC1C1NC12 | 124.143 | 30.1064 | -1.5502 | 3 | 2 |
21,034 | 3.91161 | 1.81928 | 1.26134 | 1.8818 | 63.71 | -0.23 | 0.0336 | 0.2636 | 938.5634 | 0.119609 | -396.023521 | -396.015516 | -396.014571 | -396.056208 | 28.052 | CN1N=C(C)N=C1O | Cc1nc(O)n(C)n1 | false | CC1CC(C)C(C)C1 | c1nc[nH]n1 | 113.12 | 27.4048 | -0.17088 | 4 | 1 |
131,741 | 2.0398 | 1.80698 | 1.00772 | 5.1999 | 66.19 | -0.2828 | -0.0507 | 0.2321 | 1,088.292 | 0.091294 | -448.933062 | -448.925205 | -448.924261 | -448.966893 | 27.404 | OCC1=NNN=C1C#N | N#Cc1n[nH]nc1CO | false | CCC1CCCC1CC | c1cn[nH]n1 | 124.103 | 27.0205 | -0.83132 | 4 | 2 |
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 |
110,996 | 2.82427 | 1.48348 | 1.22769 | 3.0237 | 75.11 | -0.2316 | 0.0062 | 0.2378 | 1,066.8459 | 0.159689 | -422.981223 | -422.973139 | -422.972194 | -423.013456 | 32.579 | OCC1C2CC1(O)C=C2 | OCC1C2C=CC1(O)C2 | false | CCC1C2CCC1(C)C2 | C1=CC2CC1C2 | 126.155 | 32.7726 | -0.0843 | 2 | 2 |
133,552 | 3.01706 | 1.33289 | 1.32606 | 2.9179 | 54.46 | -0.2575 | 0.0676 | 0.325 | 979.6806 | 0.097007 | -568.120229 | -568.112866 | -568.111922 | -568.152935 | 27.539 | FC(F)(F)C12CC(C1)O2 | FC(F)(F)C12CC(C1)O2 | true | CC(C)(C)C12CC(C1)C2 | C1C2CC1O2 | 138.088 | 22.893 | 1.4801 | 1 | 0 |
40,201 | 3.07775 | 1.5917 | 1.27338 | 1.2114 | 71.18 | -0.2442 | 0.0612 | 0.3054 | 1,012.1944 | 0.149581 | -439.034358 | -439.027071 | -439.026127 | -439.066279 | 28.422 | C1NC11COC2COC12 | C1OC2C1OCC21CN1 | false | C1CC2C1CCC21CC1 | C1OC2C1OCC21CN1 | 127.143 | 30.2137 | -0.874 | 3 | 1 |
57,149 | 3.41593 | 0.70167 | 0.60907 | 4.0363 | 88.35 | -0.2617 | -0.0566 | 0.2051 | 1,811.5027 | 0.156811 | -385.858591 | -385.848467 | -385.847523 | -385.896346 | 34.974 | CC(C#CC=O)C1CC1 | CC(C#CC=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
128,148 | 2.23447 | 1.5386 | 0.92047 | 2.1362 | 84.34 | -0.1903 | -0.0108 | 0.1795 | 1,223.6664 | 0.124998 | -396.909957 | -396.901188 | -396.900244 | -396.94354 | 32.226 | CNC1=C(NN=C1)C#C | C#Cc1[nH]ncc1NC | false | CCC1CCCC1CC | c1cn[nH]c1 | 121.143 | 36.0694 | 0.4327 | 2 | 2 |
9,357 | 7.71213 | 0.80881 | 0.7457 | 2.4503 | 66.62 | -0.2608 | 0.0171 | 0.2779 | 1,534.9037 | 0.150662 | -422.09839 | -422.088514 | -422.08757 | -422.134558 | 32.438 | CCOCC(=O)OC | CCOCC(=O)OC | true | CCCCC(C)CC | 118.132 | 28.509 | 0.1959 | 3 | 0 | |
79,462 | 2.46022 | 1.87596 | 1.46978 | 1.4787 | 77.41 | -0.2263 | 0.0649 | 0.2913 | 982.8176 | 0.172636 | -403.091414 | -403.08374 | -403.082796 | -403.123022 | 31.317 | CC12CN3CC1C3C2O | CC12CN3CC1C3C2O | true | CC1C2C3CC2C1(C)C3 | C1C2CN3CC2C13 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
45,372 | 2.99914 | 1.63145 | 1.42391 | 4.8269 | 66.65 | -0.2609 | 0.0089 | 0.2697 | 950.2923 | 0.138933 | -459.018865 | -459.012048 | -459.011104 | -459.050359 | 26.953 | O=C1CC2COC(C2)O1 | O=C1CC2COC(C2)O1 | true | CC1CC2CCC(C1)C2 | O=C1CC2COC(C2)O1 | 128.127 | 28.556 | 0.2959 | 3 | 0 |
3,863 | 8.00909 | 2.08678 | 1.65781 | 2.8238 | 49.28 | -0.2172 | 0.0235 | 0.2407 | 680.8995 | 0.079578 | -376.570473 | -376.564499 | -376.563555 | -376.599912 | 22.588 | NC1=CC(O)=NO1 | Nc1cc(O)no1 | false | CC1CCC(C)C1 | c1cnoc1 | 100.077 | 22.5802 | -0.0376 | 4 | 2 |
24,515 | 3.98309 | 1.70602 | 1.19443 | 1.2945 | 75.96 | -0.2405 | -0.0275 | 0.213 | 947.3893 | 0.105723 | -399.644019 | -399.638263 | -399.637319 | -399.674024 | 23.532 | O1C=NC2=C1C=CC=C2 | c1ccc2ocnc2c1 | false | C1CCC2CCCC2C1 | c1ccc2ocnc2c1 | 119.123 | 34.009 | 1.8278 | 2 | 0 |
62,763 | 3.75829 | 1.25578 | 1.21596 | 5.0577 | 68.04 | -0.2765 | 0.0384 | 0.3149 | 1,080.5134 | 0.135228 | -458.999421 | -458.99127 | -458.990326 | -459.032043 | 30.583 | CC1(C)C2OC(=O)OC12 | CC1(C)C2OC(=O)OC21 | false | CC1CC2C(C1)C2(C)C | O=C1OC2CC2O1 | 128.127 | 28.923 | 0.9302 | 3 | 0 |
124,938 | 2.29123 | 1.84424 | 1.03478 | 5.596 | 74.96 | -0.258 | -0.0768 | 0.1812 | 1,107.15 | 0.122685 | -437.908429 | -437.899637 | -437.898693 | -437.943827 | 30.887 | CC1=C(C)C(=O)ON=C1 | Cc1cnoc(=O)c1C | false | CC1CCCC(C)C1C | O=c1cccno1 | 125.127 | 32.247 | 0.65164 | 3 | 0 |
37,360 | 2.45182 | 1.93875 | 1.88974 | 1.4028 | 76.7 | -0.2236 | 0.0826 | 0.3062 | 897.3662 | 0.175524 | -403.119172 | -403.112575 | -403.111631 | -403.149674 | 28.198 | C1C2C3CC(COC3)N12 | C1OCC2CC1C1CN21 | false | C1CC2CC(C1)C1CC21 | C1OCC2CC1C1CN21 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
16,338 | 2.96569 | 1.84644 | 1.4136 | 1.7763 | 71.34 | -0.2302 | 0.0618 | 0.2919 | 961.3849 | 0.165097 | -365.018378 | -365.010047 | -365.009103 | -365.051085 | 31.233 | CCC12CN1CC2O | CCC12CN1CC2O | true | CCC12CC1CC2C | C1CN2CC12 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
110,974 | 2.33147 | 1.24251 | 1.06192 | 1.8234 | 86.57 | -0.2295 | 0.0911 | 0.3205 | 1,323.231 | 0.203684 | -388.240221 | -388.230329 | -388.229385 | -388.274647 | 37.505 | CCC1C2OC1(C)C2C | CCC1C2OC1(C)C2C | true | CCC1C2CC1(C)C2C | C1C2CC1O2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
125,379 | 2.94745 | 1.26623 | 0.97975 | 4.8344 | 74.58 | -0.2466 | 0.0087 | 0.2553 | 1,182.5819 | 0.125761 | -396.974697 | -396.966211 | -396.965267 | -397.008603 | 30.36 | CC1=CNN=C1CC#N | Cc1c[nH]nc1CC#N | false | CCCC1CCCC1C | c1cn[nH]c1 | 121.143 | 32.6417 | 0.7842 | 2 | 1 |
62,571 | 2.40819 | 1.47512 | 1.17503 | 2.8011 | 77.48 | -0.2349 | -0.0071 | 0.2278 | 1,124.0282 | 0.156503 | -423.023119 | -423.013939 | -423.012995 | -423.056325 | 35.371 | CC1(O)C2C(=O)CC12C | CC1(O)C2C(=O)CC21C | false | CC1CC2(C)C1C2(C)C | O=C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
43,757 | 3.33596 | 1.28056 | 1.08503 | 2.9802 | 78.63 | -0.2513 | 0.0208 | 0.272 | 1,153.2146 | 0.147842 | -401.908463 | -401.900625 | -401.899681 | -401.941187 | 30.559 | N=C1OC2(CC12)C1CC1 | N=C1OC2(C3CC3)CC12 | false | CC1CC2(C3CC3)CC12 | N=C1OC2(C3CC3)CC12 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
28,758 | 3.95229 | 1.05792 | 0.96212 | 2.6157 | 66.07 | -0.2241 | 0.0164 | 0.2405 | 1,205.2618 | 0.102224 | -470.032538 | -470.02461 | -470.023665 | -470.06597 | 28.64 | OC1=NC=C(NC=N)O1 | N=CNc1cnc(O)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 127.103 | 30.5742 | 0.39917 | 4 | 3 |
37,257 | 3.17932 | 2.16865 | 1.73542 | 1.3131 | 76.32 | -0.2133 | 0.0677 | 0.281 | 834.9344 | 0.150869 | -364.722162 | -364.716282 | -364.715338 | -364.75189 | 26.324 | C1C2C3C4C3C3C4N3C12 | C1C2C3C4C3C3C4N3C12 | true | C1C2C1C1C3C4C2C4C13 | C1C2C3C4C3C3C4N3C12 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
44,299 | 3.89519 | 1.78441 | 1.56825 | 4.5978 | 66.94 | -0.239 | 0.0068 | 0.2458 | 838.2793 | 0.116113 | -416.7737 | -416.767918 | -416.766973 | -416.803676 | 24.318 | O=C1NC2C3C4C2C1N34 | O=C1NC2C3C1N1C2C31 | false | CC1CC2C3C1C1C2C31 | O=C1NC2C3C1N1C2C31 | 122.127 | 28.6237 | -1.4504 | 2 | 1 |
119,823 | 4.19314 | 0.80265 | 0.70791 | 3.2563 | 75.37 | -0.2125 | 0.0014 | 0.214 | 1,558.0373 | 0.147292 | -439.130563 | -439.12142 | -439.120476 | -439.165278 | 33.11 | OCCC1=CCC(=O)N1 | O=C1CC=C(CCO)N1 | false | CCCC1CCC(C)C1 | O=C1CC=CN1 | 127.143 | 32.5455 | -0.2274 | 2 | 2 |
62,849 | 2.66891 | 1.53597 | 1.35014 | 3.1181 | 82.06 | -0.2298 | -0.0032 | 0.2266 | 1,068.0999 | 0.183054 | -387.104669 | -387.096364 | -387.09542 | -387.136934 | 33.549 | CC1(C)C2CC1C(=O)C2 | CC1(C)C2CC(=O)C1C2 | false | CC1CC2CC1C2(C)C | O=C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
91,284 | 3.00712 | 1.37948 | 1.12969 | 2.7736 | 71.38 | -0.2471 | 0.0259 | 0.273 | 1,096.1098 | 0.149857 | -439.122543 | -439.114854 | -439.11391 | -439.154959 | 30.232 | OC1CC2CC(=O)NC12 | O=C1CC2CC(O)C2N1 | false | CC1CC2CC(C)C2C1 | O=C1CC2CCC2N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
14,689 | 9.87057 | 0.59889 | 0.57374 | 0.884 | 83.09 | -0.2462 | 0.0411 | 0.2873 | 1,929.4683 | 0.150838 | -310.613091 | -310.603193 | -310.602248 | -310.650228 | 34.043 | CCCC#CCC#C | C#CCC#CCCC | false | CCCCCCCC | 106.168 | 36.134 | 1.8132 | 0 | 0 | |
61,145 | 3.20713 | 1.01395 | 0.89067 | 2.8846 | 79.05 | -0.2466 | -0.0452 | 0.2014 | 1,307.5668 | 0.122409 | -396.897834 | -396.887989 | -396.887044 | -396.933802 | 34.082 | CN(CC#C)C(=N)C#N | C#CCN(C)C(=N)C#N | false | CCCC(C)C(C)CC | 121.143 | 34.8027 | 0.05225 | 2 | 1 | |
46,192 | 3.09886 | 1.61599 | 1.21787 | 2.1891 | 73.28 | -0.2282 | -0.0377 | 0.1905 | 1,012.4383 | 0.137271 | -417.920109 | -417.912828 | -417.911883 | -417.952039 | 28.467 | O=C1CNC11C2CC1N2 | O=C1CNC12C1CC2N1 | false | CC1CCC12C1CC2C1 | O=C1CNC12C1CC2N1 | 124.143 | 31.0694 | -1.3584 | 3 | 2 |
101,441 | 2.78765 | 0.98526 | 0.82449 | 1.4067 | 88.96 | -0.2541 | 0.0684 | 0.3226 | 1,538.5593 | 0.227858 | -389.489214 | -389.478566 | -389.477622 | -389.524792 | 39.912 | CCC(O)C1CCC1C | CCC(O)C1CCC1C | true | CCC(C)C1CCC1C | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
55,648 | 3.05435 | 1.02758 | 0.93104 | 3.208 | 76.92 | -0.2534 | -0.0278 | 0.2256 | 1,349.5062 | 0.166259 | -440.312053 | -440.301225 | -440.300281 | -440.348657 | 38.2 | CC(=N)OC(C)(C)C=O | CC(=N)OC(C)(C)C=O | true | CCC(C)(C)CC(C)C | 129.159 | 34.6287 | 0.97767 | 3 | 1 | |
29,012 | 2.6353 | 1.55969 | 0.98064 | 3.4646 | 79.19 | -0.2293 | -0.0747 | 0.1546 | 1,120.4952 | 0.114465 | -416.874831 | -416.867139 | -416.866195 | -416.907064 | 28.946 | NC1=CN=CC=C1C=O | Nc1cnccc1C=O | false | CCC1CCCCC1C | c1ccncc1 | 122.127 | 34.0369 | 0.4763 | 3 | 1 |
71,290 | 2.57085 | 1.87711 | 1.42266 | 1.434 | 81.41 | -0.2324 | 0.091 | 0.3234 | 1,004.3386 | 0.184804 | -387.069607 | -387.062094 | -387.06115 | -387.100904 | 31.286 | CC12CC3C(COC1)C23 | CC12COCC3C(C1)C32 | false | CC12CCCC3C(C1)C32 | C1OCC2C3CC1C23 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
8,229 | 5.42872 | 1.03755 | 1.00615 | 3.5171 | 69.96 | -0.2391 | 0.0594 | 0.2985 | 1,216.7394 | 0.155133 | -381.154633 | -381.146298 | -381.145353 | -381.188258 | 30.81 | NC(=O)NC1CCC1 | NC(=O)NC1CCC1 | true | CC(C)CC1CCC1 | C1CCC1 | 114.148 | 30.3581 | 0.2072 | 1 | 2 |
57,101 | 3.09169 | 1.18826 | 0.90979 | 4.9049 | 72.6 | -0.2686 | 0.036 | 0.3047 | 1,267.8563 | 0.147579 | -439.10253 | -439.093529 | -439.092585 | -439.137615 | 31.722 | CC(C#N)C1OCCO1 | CC(C#N)C1OCCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 127.143 | 30.469 | 0.51898 | 3 | 0 |
45,320 | 3.025 | 1.53937 | 1.13253 | 3.7557 | 78.33 | -0.2402 | 0.0119 | 0.2521 | 1,076.5275 | 0.15034 | -401.986895 | -401.979503 | -401.978559 | -402.01895 | 28.784 | O=C1CC2CC=CCN12 | O=C1CC2CC=CCN12 | true | CC1CC2CCCCC12 | O=C1CC2CC=CCN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
1,344 | 4.3186 | 2.40191 | 2.35399 | 1.9532 | 60.01 | -0.2445 | 0.0284 | 0.2729 | 675.5047 | 0.136875 | -325.805017 | -325.798027 | -325.797083 | -325.835879 | 25.922 | CC1(C)CN=CO1 | CC1(C)CN=CO1 | true | CC1(C)CCCC1 | C1=NCCO1 | 99.133 | 28.523 | 0.8235 | 2 | 0 |
25,163 | 3.2768 | 1.2402 | 0.97713 | 3.8754 | 63.6 | -0.2369 | 0.0006 | 0.2374 | 1,127.7174 | 0.090018 | -452.798536 | -452.790935 | -452.789991 | -452.831862 | 26.913 | O=C1OC=CN1CC#N | N#CCn1ccoc1=O | false | CCCC1CCCC1C | O=c1[nH]cco1 | 124.099 | 28.581 | -0.03512 | 4 | 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 |
77,122 | 3.12334 | 1.15112 | 0.97709 | 1.4766 | 73.75 | -0.2461 | -0.0281 | 0.218 | 1,226.2383 | 0.146355 | -439.048824 | -439.039933 | -439.038989 | -439.083075 | 32.547 | OC1C(CC11CN1)C=O | O=CC1CC2(CN2)C1O | false | CCC1CC2(CC2)C1C | C1CC2(C1)CN2 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
61,416 | 2.53034 | 1.1385 | 0.88628 | 7.3482 | 73.38 | -0.2391 | 0.0034 | 0.2424 | 1,330.564 | 0.158911 | -456.402498 | -456.392787 | -456.391843 | -456.437568 | 35.681 | CC(CC([O-])=O)C(N)=[NH2+] | CC(CC(=O)[O-])C(N)=[NH2+] | false | CC(C)CC(C)C(C)C | 130.147 | 29.9078 | -3.1212 | 2 | 2 | |
125,786 | 3.62047 | 1.5943 | 1.11456 | 3.7478 | 65.17 | -0.2653 | -0.035 | 0.2304 | 999.0787 | 0.090276 | -452.705399 | -452.698711 | -452.697767 | -452.736573 | 25.2 | CC1=NOC2=C1C=NO2 | Cc1noc2oncc12 | false | CC1CCC2CCCC12 | c1noc2oncc12 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
108,171 | 2.64771 | 1.41687 | 1.22927 | 1.7475 | 79.49 | -0.2258 | 0.0054 | 0.2313 | 1,114.2269 | 0.171064 | -403.121482 | -403.11276 | -403.111816 | -403.154885 | 33.485 | CN1C2C=CCC12CO | CN1C2C=CCC21CO | false | CCC12CCCC1C2C | C1=CC2NC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
61,082 | 3.81388 | 0.76388 | 0.71722 | 2.2133 | 75.78 | -0.2455 | -0.0716 | 0.1739 | 1,563.1091 | 0.132535 | -455.168244 | -455.158115 | -455.157171 | -455.204517 | 35.032 | CC(C=O)N=C(N)C=O | CC(C=O)N=C(N)C=O | true | CCC(C)CC(C)CC | 128.131 | 33.2124 | -0.8701 | 3 | 1 | |
77,960 | 3.33484 | 1.20321 | 0.99506 | 3.186 | 77.17 | -0.2735 | 0.0248 | 0.2983 | 1,191.1182 | 0.147626 | -401.903735 | -401.89516 | -401.894216 | -401.936935 | 32.269 | CC1C2C(O)C1C2C#N | CC1C2C(O)C1C2C#N | true | CCC1C2C(C)C1C2C | C1C2CC1C2 | 123.155 | 31.2538 | 0.38278 | 2 | 1 |
99,036 | 4.71022 | 0.73907 | 0.64647 | 2.8489 | 79.95 | -0.2507 | -0.0165 | 0.2343 | 1,712.917 | 0.156844 | -456.380802 | -456.3702 | -456.369256 | -456.417658 | 36.479 | CN=C(C)NC(=O)CO | CN=C(C)NC(=O)CO | true | CCC(C)CC(C)CC | 130.147 | 34.2615 | -0.8569 | 3 | 2 | |
38,247 | 3.1784 | 1.79985 | 1.47739 | 3.0217 | 73.86 | -0.2493 | 0.0822 | 0.3315 | 935.0198 | 0.162512 | -423.000657 | -422.993943 | -422.992999 | -423.031846 | 27.694 | C1C2CC11CCOC1O2 | C1CC23CC(C2)OC3O1 | false | C1CC2CC3CC2(C1)C3 | C1CC23CC(C2)OC3O1 | 126.155 | 30.897 | 0.9118 | 2 | 0 |
50,744 | 2.36233 | 1.59311 | 1.06013 | 4.6248 | 66.71 | -0.247 | -0.0269 | 0.2201 | 1,103.8766 | 0.12462 | -475.056315 | -475.048191 | -475.047247 | -475.089692 | 29.468 | O=CC1OCCNC1=O | O=CC1OCCNC1=O | true | CCC1CCCCC1C | O=C1COCCN1 | 129.115 | 28.8137 | -1.2997 | 3 | 1 |
36,121 | 4.07974 | 1.13653 | 1.00582 | 1.9712 | 77.71 | -0.2455 | -0.0007 | 0.2448 | 1,187.0165 | 0.134774 | -384.64427 | -384.636216 | -384.635272 | -384.677125 | 31.117 | C#CCC12CC=CC1O2 | C#CCC12CC=CC1O2 | true | CCCC12CCCC1C2 | C1=CC2OC2C1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
31,556 | 3.31622 | 1.16313 | 0.87156 | 2.9726 | 70.21 | -0.1808 | 0.0407 | 0.2215 | 1,287.3134 | 0.124808 | -471.230088 | -471.221033 | -471.220089 | -471.263705 | 33.05 | CNC1=NC(O)=C(N)O1 | CNc1nc(O)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 129.119 | 32.1269 | 0.0041 | 5 | 3 |
32,767 | 3.26851 | 1.03307 | 0.8148 | 2.8915 | 77.26 | -0.1854 | 0.0296 | 0.215 | 1,403.0135 | 0.148635 | -435.289113 | -435.279803 | -435.278859 | -435.324566 | 33.023 | COCC1=C(N)N=CN1 | COCc1[nH]cnc1N | false | CCCC1CCCC1C | c1c[nH]cn1 | 127.147 | 33.7131 | 0.1383 | 3 | 2 |
88,153 | 2.38074 | 1.38561 | 1.09389 | 1.2992 | 85.55 | -0.2447 | 0.0906 | 0.3353 | 1,244.5264 | 0.205937 | -388.292794 | -388.283495 | -388.282551 | -388.327038 | 35.826 | CC1CC11CCOC1C | CC1CC12CCOC2C | false | CC1CCCC12CC2C | C1CC2(CC2)CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
2,171 | 3.8518 | 2.93944 | 1.77902 | 2.1857 | 53 | -0.234 | -0.0338 | 0.2002 | 682.0474 | 0.114535 | -361.721849 | -361.715404 | -361.71446 | -361.752165 | 23.983 | OC1CNCC1=O | O=C1CNCC1O | false | CC1CCCC1C | O=C1CCNC1 | 101.105 | 23.8835 | -1.4804 | 3 | 2 |
107,541 | 1.92398 | 1.57228 | 1.02104 | 1.5306 | 79.25 | -0.2363 | -0.0319 | 0.2044 | 1,229.0438 | 0.169856 | -403.11467 | -403.105506 | -403.104562 | -403.149606 | 33.541 | CCC12CN1CC2C=O | CCC12CN1CC2C=O | true | CCC1CC2CC12CC | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
12,979 | 2.89214 | 2.75637 | 1.66826 | 2.8748 | 63.37 | -0.2502 | -0.0624 | 0.1878 | 760.7215 | 0.10748 | -382.551181 | -382.544577 | -382.543632 | -382.581614 | 25.808 | OC12CC1C=CC2=O | O=C1C=CC2CC12O | false | CC1CCC2CC12C | O=C1C=CC2CC12 | 110.112 | 27.2038 | -0.1237 | 2 | 1 |
27,396 | 2.09114 | 2.02381 | 1.02867 | 6.2198 | 59.41 | -0.2546 | -0.0189 | 0.2356 | 1,036.8313 | 0.07879 | -506.019349 | -506.011912 | -506.010968 | -506.051536 | 27.336 | NC1=NC(=O)N=C(O)O1 | Nc1nc(=O)nc(O)o1 | false | CC1CC(C)CC(C)C1 | O=c1ncocn1 | 129.075 | 26.6452 | -1.2824 | 6 | 2 |
99,840 | 2.10019 | 1.36919 | 1.20489 | 5.4239 | 70.22 | -0.2443 | -0.0065 | 0.2377 | 1,140.1765 | 0.134959 | -451.32345 | -451.313378 | -451.312434 | -451.35829 | 36.799 | NCC(O)(C#N)C(N)=N | N#CC(O)(CN)C(=N)N | false | CCC(C)(CC)C(C)C | 128.135 | 31.5313 | -1.86425 | 4 | 4 | |
114,727 | 2.80437 | 1.44314 | 1.15047 | 3.9246 | 67.64 | -0.2518 | -0.0449 | 0.2068 | 1,076.0337 | 0.136308 | -458.964226 | -458.956287 | -458.955343 | -458.997093 | 29.933 | OCC1CC2OC2C1=O | O=C1C(CO)CC2OC12 | false | CCC1CC2CC2C1C | O=C1CCC2OC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
87,020 | 2.11417 | 1.58848 | 1.05482 | 3.1517 | 76.44 | -0.2487 | 0.0093 | 0.258 | 1,160.5166 | 0.134189 | -417.991874 | -417.982328 | -417.981384 | -418.025954 | 35.352 | CC1NC1(C#C)C(N)=O | C#CC1(C(N)=O)NC1C | false | CCC1(C(C)C)CC1C | C1CN1 | 124.143 | 33.3561 | -1.1646 | 2 | 2 |
71,686 | 2.74662 | 2.28477 | 1.70309 | 1.1264 | 73.66 | -0.2194 | 0.067 | 0.2864 | 846.4092 | 0.150177 | -401.879726 | -401.873344 | -401.8724 | -401.909965 | 27.424 | OC12CC3C1C1CC2N31 | OC12CC3C1C1CC2N13 | false | CC12CC3C4C(CC41)C32 | C1C2C3C1N1C2CC31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
132,294 | 2.05322 | 1.88075 | 0.98194 | 3.0227 | 67.58 | -0.2136 | -0.0297 | 0.1839 | 1,084.5329 | 0.089751 | -494.07932 | -494.071895 | -494.070951 | -494.11124 | 28.299 | NC1=CC(=N)OC(F)=N1 | N=c1cc(N)nc(F)o1 | false | CC1CC(C)CC(C)C1 | N=c1ccnco1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
34,625 | 3.57573 | 1.25085 | 0.95003 | 5.6408 | 75.32 | -0.2684 | -0.0494 | 0.219 | 1,170.0504 | 0.113324 | -416.81102 | -416.803076 | -416.802132 | -416.844225 | 28.602 | N#CC1=NCC=CCO1 | N#CC1=NCC=CCO1 | true | CCC1CCCCCC1 | C1=CCOC=NC1 | 122.127 | 33.007 | 0.49488 | 3 | 0 |
117,970 | 3.36542 | 0.86979 | 0.73214 | 3.8824 | 74.2 | -0.2339 | 0.0136 | 0.2475 | 1,577.8141 | 0.16835 | -477.406903 | -477.396246 | -477.395302 | -477.4436 | 37.061 | COCC(O)C(=N)OC | COCC(O)C(=N)OC | true | CCCC(C)C(C)CC | 133.147 | 32.6185 | -0.38263 | 4 | 2 | |
87,882 | 3.10934 | 1.27996 | 1.25747 | 1.7142 | 75.53 | -0.235 | 0.0651 | 0.3002 | 1,100.5771 | 0.159125 | -422.964238 | -422.956149 | -422.955205 | -422.997143 | 31.288 | OC1CC11CC2COC12 | OC1CC12CC1COC12 | false | CC1CC12CC1CCC12 | C1OC2C1CC21CC1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
40,271 | 2.98854 | 1.41112 | 1.08909 | 2.137 | 82.28 | -0.2283 | 0.0273 | 0.2557 | 1,153.1961 | 0.172932 | -403.145066 | -403.137102 | -403.136158 | -403.177631 | 31.45 | C1CC11CCCOC=N1 | C1=NC2(CCCO1)CC2 | false | C1CCCC2(CC1)CC2 | C1=NC2(CCCO1)CC2 | 125.171 | 35.643 | 1.3577 | 2 | 0 |
9,430 | 6.6865 | 0.77255 | 0.72149 | 3.2363 | 69.04 | -0.2577 | 0.0739 | 0.3317 | 1,583.9745 | 0.174869 | -423.265024 | -423.255015 | -423.254071 | -423.300549 | 34.966 | CCOCC(O)CO | CCOCC(O)CO | true | CCCCC(C)CC | 120.148 | 29.5856 | -0.6239 | 3 | 2 | |
114,886 | 3.83812 | 1.09572 | 0.96503 | 2.4514 | 77.88 | -0.2424 | 0.0009 | 0.2434 | 1,257.3709 | 0.160203 | -422.989858 | -422.981743 | -422.980798 | -423.022881 | 31.098 | OCC1OC2CCC=C12 | OCC1OC2CCC=C12 | true | CCC1CC2CCCC12 | C1=C2COC2CC1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
58,252 | 2.41083 | 1.10466 | 0.9385 | 1.4807 | 81.8 | -0.2601 | 0.0731 | 0.3332 | 1,398.0725 | 0.202636 | -425.415092 | -425.404128 | -425.403184 | -425.451533 | 39.994 | CC(O)C(C)C1OC1C | CC(O)C(C)C1OC1C | true | CC(C)C(C)C1CC1C | C1CO1 | 130.187 | 35.1798 | 0.7906 | 2 | 1 |
82,785 | 3.51798 | 1.7191 | 1.47812 | 2.3912 | 72.94 | -0.226 | 0.0725 | 0.2984 | 914.7412 | 0.150692 | -401.892597 | -401.886164 | -401.885219 | -401.923045 | 27.239 | OC1C2CC3C4C1C2N34 | OC1C2CC3C4C1C2N34 | true | CC1C2CC3C4C1C2C34 | C1C2CC3C4C1C2N34 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
96,991 | 2.75205 | 1.35378 | 1.12441 | 2.1372 | 82.2 | -0.2429 | 0.0343 | 0.2772 | 1,193.4136 | 0.170183 | -403.138288 | -403.129131 | -403.128187 | -403.172419 | 33.572 | CN=C1OC2CCC12C | CN=C1OC2CCC12C | true | CCC1CC2CCC12C | N=C1OC2CCC12 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
16,200 | 3.35007 | 2.45062 | 1.56128 | 3.9663 | 60.34 | -0.226 | -0.032 | 0.194 | 770.2675 | 0.096059 | -398.613231 | -398.606678 | -398.605734 | -398.643855 | 24.764 | O=C1NC=CC11CO1 | O=C1NC=CC12CO2 | false | CC1CCCC12CC2 | O=C1NC=CC12CO2 | 111.1 | 25.9657 | -0.6011 | 2 | 1 |
85,516 | 2.4805 | 1.58798 | 1.08318 | 3.2037 | 80.43 | -0.2415 | 0.0285 | 0.27 | 1,151.9133 | 0.172592 | -403.158009 | -403.149878 | -403.148933 | -403.190593 | 32.163 | CC1CC(=N)OC2CC12 | CC1CC(=N)OC2CC12 | true | CC1CC(C)C2CC2C1 | N=C1CCC2CC2O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
83,849 | 2.12325 | 1.89486 | 1.30534 | 4.1706 | 75.76 | -0.2321 | 0.0106 | 0.2426 | 1,037.4075 | 0.161798 | -419.215876 | -419.207765 | -419.206821 | -419.248501 | 31.221 | CN1C2CCNC(=O)C12 | CN1C2CCNC(=O)C21 | false | CC1CCCC2C(C)C12 | O=C1NCCC2NC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
96,276 | 2.08788 | 1.86131 | 1.15257 | 3.7899 | 76.14 | -0.2528 | 0.0405 | 0.2934 | 1,117.0071 | 0.172278 | -440.305645 | -440.297092 | -440.296148 | -440.33899 | 32.69 | CC1CCCOC(=N)O1 | CC1CCCOC(=N)O1 | true | CC1CCCCC(C)C1 | N=C1OCCCCO1 | 129.159 | 33.4597 | 1.13667 | 3 | 1 |
120,646 | 4.34916 | 0.71602 | 0.67881 | 1.5142 | 84.48 | -0.2458 | 0.0829 | 0.3287 | 1,774.7231 | 0.202242 | -425.390318 | -425.379257 | -425.378313 | -425.426947 | 39.255 | COCC1CC1(C)OC | COCC1CC1(C)OC | true | CCCC1CC1(C)CC | C1CC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
129,812 | 3.19267 | 1.39362 | 0.97371 | 4.2216 | 80.18 | -0.1866 | -0.0105 | 0.1761 | 1,152.7284 | 0.127529 | -430.259727 | -430.25154 | -430.250596 | -430.291972 | 32.193 | NC1=CC(=N)C(N)=NN1 | N=c1cc(N)[nH]nc1N | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nc1 | 125.135 | 33.2672 | -0.94643 | 4 | 4 |
6,434 | 4.55725 | 1.35847 | 1.26425 | 0.6571 | 59.34 | -0.2552 | -0.0496 | 0.2056 | 947.2085 | 0.103978 | -419.690936 | -419.683287 | -419.682342 | -419.723413 | 28.051 | OC1(CC(=O)C1)C=O | O=CC1(O)CC(=O)C1 | false | CCC1(C)CC(C)C1 | O=C1CCC1 | 114.1 | 25.2548 | -0.7207 | 3 | 1 |
131,659 | 1.72911 | 0.96018 | 0.62814 | 3.357 | 62.35 | -0.2658 | -0.0644 | 0.2014 | 1,622.4534 | 0.08206 | -489.943463 | -489.932043 | -489.931098 | -489.986668 | 33.814 | OCC1=CC(=O)N=NO1 | O=c1cc(CO)onn1 | false | CCC1CCCC(C)C1 | O=c1cconn1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
99,601 | 2.06987 | 1.34028 | 0.96266 | 1.2034 | 83.88 | -0.2567 | 0.0493 | 0.306 | 1,323.2988 | 0.17903 | -387.044674 | -387.034313 | -387.033369 | -387.080128 | 38.255 | CCC(C#C)C1(C)CO1 | C#CC(CC)C1(C)CO1 | false | CCC(CC)C1(C)CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
65,565 | 3.24052 | 1.02435 | 0.95411 | 1.9071 | 82.4 | -0.2335 | 0.0782 | 0.3117 | 1,357.302 | 0.193226 | -404.30013 | -404.290702 | -404.289758 | -404.335066 | 35.029 | CC1(CN2CC2)CCO1 | CC1(CN2CC2)CCO1 | true | CC1(CC2CC2)CCC1 | C1CC(CN2CC2)O1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
124,858 | 3.59509 | 1.31869 | 1.05108 | 2.3615 | 77.56 | -0.2361 | 0.0095 | 0.2455 | 1,148.8201 | 0.149739 | -398.150449 | -398.14243 | -398.141485 | -398.183629 | 30.483 | CC1(CC1)C1=NNC=N1 | CC1(c2nc[nH]n2)CC1 | false | CC1(C2CCCC2)CC1 | c1nc(C2CC2)n[nH]1 | 123.159 | 32.9687 | 0.8562 | 2 | 1 |
98,930 | 4.3244 | 0.83211 | 0.70745 | 6.4449 | 72.92 | -0.2577 | -0.0461 | 0.2116 | 1,529.6893 | 0.110132 | -453.963951 | -453.95392 | -453.952976 | -454.000458 | 33.816 | CNC(=O)NC(=O)C#C | C#CC(=O)NC(=O)NC | false | CCC(C)CC(C)CC | 126.115 | 31.4314 | -0.9248 | 2 | 2 | |
29,064 | 2.67875 | 1.6564 | 1.02351 | 4.7533 | 83.63 | -0.2191 | -0.0658 | 0.1533 | 1,087.7383 | 0.11483 | -420.674334 | -420.667113 | -420.666169 | -420.706223 | 28.013 | OC1=CC=CC=CC1=O | O=c1cccccc1O | false | CC1CCCCCC1C | O=c1cccccc1 | 122.123 | 34.3768 | 0.7524 | 2 | 1 |
106,664 | 2.61526 | 1.18291 | 1.01483 | 1.3884 | 79.02 | -0.2466 | 0.0693 | 0.3159 | 1,269.6977 | 0.181126 | -424.194226 | -424.18454 | -424.183595 | -424.228508 | 36.659 | CC12CC1(CO)CC2O | CC12CC1(CO)CC2O | true | CCC12CC(C)C1(C)C2 | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
55,244 | 4.04861 | 0.96423 | 0.91404 | 4.8248 | 70.73 | -0.2563 | 0.0097 | 0.266 | 1,292.4338 | 0.137333 | -455.202099 | -455.193436 | -455.192492 | -455.236446 | 31.414 | NC(=O)C1COC(=N)C1 | N=C1CC(C(N)=O)CO1 | false | CC1CCC(C(C)C)C1 | N=C1CCCO1 | 128.131 | 30.9801 | -0.51453 | 3 | 2 |
38,742 | 2.87464 | 2.07897 | 1.97338 | 0.5147 | 74.7 | -0.2078 | 0.0004 | 0.2082 | 823.134 | 0.152055 | -401.918199 | -401.91231 | -401.911366 | -401.94793 | 26.096 | C1C2OC3CN1C2C=C3 | C1=CC2C3CN2CC1O3 | false | C1CC2C3CC1CC2C3 | C1=CC2C3CN2CC1O3 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
132,616 | 3.16442 | 1.29395 | 0.91931 | 2.0483 | 72.89 | -0.1906 | 0.005 | 0.1956 | 1,162.2357 | 0.113184 | -461.976456 | -461.968695 | -461.967751 | -462.008295 | 30.689 | NC1=CC=C(F)C=C1O | Nc1ccc(F)cc1O | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 127.118 | 32.4772 | 1.1135 | 2 | 2 |
101,273 | 2.59665 | 0.96542 | 0.88173 | 3.6752 | 79.91 | -0.2945 | -0.0026 | 0.2919 | 1,438.1214 | 0.168912 | -403.147413 | -403.13739 | -403.136446 | -403.183039 | 35.802 | CCC(C)C1OC1C#N | CCC(C)C1OC1C#N | true | CCC(C)C1CC1CC | C1CO1 | 125.171 | 33.729 | 1.32348 | 2 | 0 |
60,772 | 4.46724 | 0.89461 | 0.74886 | 1.9723 | 67.87 | -0.2783 | -0.0397 | 0.2385 | 1,418.6908 | 0.111161 | -491.143581 | -491.134299 | -491.133355 | -491.17856 | 31.228 | CN(C=O)C(=O)OC=N | CN(C=O)C(=O)OC=N | true | CCCC(C)C(C)CC | 130.103 | 29.0917 | -0.18173 | 4 | 1 | |
57,268 | 2.11494 | 1.6286 | 1.23398 | 2.6214 | 75.04 | -0.2596 | 0.01 | 0.2696 | 1,099.2211 | 0.157155 | -419.194565 | -419.184762 | -419.183818 | -419.228639 | 36.727 | CC(O)(C#N)C1(C)CN1 | CC(O)(C#N)C1(C)CN1 | true | CCC(C)(C)C1(C)CC1 | C1CN1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
76,538 | 2.78683 | 1.21587 | 1.17212 | 3.2374 | 66.82 | -0.2382 | 0.0306 | 0.2688 | 1,112.4201 | 0.123306 | -475.007209 | -474.9984 | -474.997456 | -475.041063 | 31.9 | OC1C(O)C11CNC1=O | O=C1NCC12C(O)C2O | false | CC1CCC12C(C)C2C | O=C1NCC12CC2 | 129.115 | 27.4563 | -2.162 | 3 | 3 |
18,876 | 3.15916 | 2.4912 | 2.10485 | 1.7284 | 66.06 | -0.2357 | 0.0612 | 0.2969 | 737.197 | 0.145055 | -363.830219 | -363.823836 | -363.822892 | -363.860403 | 25.726 | OC1C2C3CCC1N23 | OC1C2CCC3C1N23 | false | CC1C2CCC3C1C23 | C1CC2C3CC1N23 | 111.144 | 28.4438 | -0.4239 | 2 | 1 |
1,582 | 4.80833 | 2.14901 | 1.49881 | 0.3006 | 54.54 | -0.2548 | -0.1036 | 0.1512 | 756.6609 | 0.074554 | -343.242553 | -343.23493 | -343.233986 | -343.274929 | 25.448 | CC(=O)C(=O)C#C | C#CC(=O)C(C)=O | false | CCC(C)C(C)C | 96.085 | 24.521 | -0.2223 | 2 | 0 |
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