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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
106,967 | 3.14365 | 1.04758 | 0.96967 | 0.2575 | 93.29 | -0.2413 | 0.0859 | 0.3272 | 1,414.877 | 0.227593 | -352.346028 | -352.335954 | -352.33501 | -352.380374 | 39.356 | CCC12CC1C(C)(C)C2 | CCC12CC1C(C)(C)C2 | true | CCC12CC1C(C)(C)C2 | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
21,213 | 3.39694 | 1.8644 | 1.22495 | 1.4926 | 67.65 | -0.2012 | 0.015 | 0.2162 | 970.9644 | 0.131988 | -376.109195 | -376.100978 | -376.100034 | -376.141927 | 29.007 | CNC1=NNN=C1C | CNc1n[nH]nc1C | false | CCC1CCCC1C | c1cn[nH]n1 | 112.136 | 30.6664 | 0.15482 | 3 | 2 |
26,224 | 3.85989 | 1.00713 | 0.8483 | 2.2896 | 78.06 | -0.1961 | 0.0504 | 0.2465 | 1,378.4809 | 0.159961 | -419.262035 | -419.252931 | -419.251987 | -419.296011 | 34.223 | CC(C)C1=CN=C(O)N1 | CC(C)c1cnc(O)[nH]1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 126.159 | 34.3415 | 1.2387 | 2 | 2 |
52,061 | 2.58593 | 1.19835 | 0.95803 | 1.7573 | 73.66 | -0.2656 | 0.0119 | 0.2774 | 1,237.1754 | 0.136141 | -418.037137 | -418.028102 | -418.027158 | -418.071754 | 32.264 | O=CNCC1(CC1)C#N | N#CC1(CNC=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 124.143 | 31.3467 | 0.03618 | 2 | 1 |
110,999 | 2.42996 | 1.39036 | 1.17663 | 1.649 | 77.69 | -0.2418 | 0.0675 | 0.3093 | 1,163.3186 | 0.183045 | -424.201979 | -424.193262 | -424.192318 | -424.235273 | 33.854 | CC12CC(OC1)C2CO | CC12COC(C1)C2CO | false | CCC1C2CCC1(C)C2 | C1OC2CC1C2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
28,669 | 5.99687 | 1.04412 | 0.88928 | 3.0269 | 71.47 | -0.2764 | -0.0693 | 0.207 | 1,172.41 | 0.080571 | -431.746997 | -431.740212 | -431.739268 | -431.778518 | 25.053 | OC1=NC=C(C=N1)C#N | N#Cc1cnc(O)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 121.099 | 28.4118 | 0.05388 | 4 | 1 |
124,254 | 4.3156 | 1.02121 | 0.83438 | 2.0408 | 79.26 | -0.2537 | -0.0521 | 0.2016 | 1,358.9944 | 0.135706 | -418.062312 | -418.053292 | -418.052348 | -418.096738 | 31.982 | CC(=O)C1=CC(C)=NN1 | CC(=O)c1cc(C)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 124.143 | 33.3292 | 0.92072 | 2 | 1 |
97,514 | 3.39792 | 0.773 | 0.64693 | 2.5563 | 78.03 | -0.2573 | -0.0397 | 0.2175 | 1,672.6237 | 0.122612 | -437.837469 | -437.827944 | -437.827 | -437.873742 | 32.343 | OCC#CC(=O)N1CC1 | O=C(C#CCO)N1CC1 | false | CCCCC(C)C1CC1 | C1CN1 | 125.127 | 31.4418 | -1.1757 | 2 | 1 |
94,312 | 2.31599 | 1.46317 | 1.12182 | 1.5361 | 82.71 | -0.2338 | 0.0646 | 0.2983 | 1,201.0739 | 0.193171 | -404.320005 | -404.310461 | -404.309517 | -404.353688 | 37.2 | CC1(C)NC11CCC1O | CC1(C)NC12CCC2O | false | CC1CCC12CC2(C)C | C1CC2(C1)CN2 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
65,456 | 3.25494 | 0.94256 | 0.8578 | 5.1662 | 69.91 | -0.261 | -0.0033 | 0.2577 | 1,332.084 | 0.111236 | -453.95548 | -453.946535 | -453.94559 | -453.990043 | 31.923 | OC1(CC1NC=O)C#N | N#CC1(O)CC1NC=O | false | CCCC1CC1(C)CC | C1CC1 | 126.115 | 28.1675 | -1.24062 | 3 | 2 |
24,534 | 4.04655 | 1.71711 | 1.20555 | 1.87 | 79.34 | -0.214 | -0.0586 | 0.1555 | 937.5581 | 0.106616 | -395.799067 | -395.793221 | -395.792277 | -395.82914 | 23.719 | N1C=NC=C2C=CN=C12 | c1cc2cnc[nH]c-2n1 | false | C1CCC2CCCC2C1 | c1cc2cnc[nH]c-2n1 | 119.127 | 33.0047 | 0.9095 | 2 | 1 |
4,488 | 3.59106 | 1.67286 | 1.15765 | 0.6448 | 72.9 | -0.1696 | 0.06 | 0.2296 | 1,034.0912 | 0.141152 | -363.908814 | -363.899815 | -363.898871 | -363.942672 | 31.927 | CC1=CC(C)=C(O)N1 | Cc1cc(C)c(O)[nH]1 | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 111.144 | 31.9315 | 1.33714 | 1 | 2 |
127,783 | 3.6858 | 1.65904 | 1.15244 | 6.2139 | 71.09 | -0.2286 | -0.0365 | 0.1921 | 982.4856 | 0.104488 | -429.02396 | -429.017151 | -429.016207 | -429.055316 | 25.605 | CN1N=NC2=NNC=C12 | Cn1nnc2n[nH]cc21 | false | CC1CCC2CCCC12 | c1[nH]nc2nn[nH]c12 | 123.119 | 30.6547 | -0.3086 | 4 | 1 |
45,352 | 2.41974 | 1.78634 | 1.20651 | 5.5032 | 69.49 | -0.2466 | -0.0312 | 0.2155 | 1,011.7067 | 0.125597 | -437.939567 | -437.932115 | -437.931171 | -437.971902 | 28.363 | O=C1NC2CCC(=O)C12 | O=C1CCC2NC(=O)C12 | false | CC1CCC2CC(C)C12 | O=C1CCC2NC(=O)C12 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
78,810 | 1.8286 | 1.73901 | 1.70947 | 1.8451 | 84.96 | -0.2294 | 0.0771 | 0.3065 | 1,065.7635 | 0.193253 | -367.154513 | -367.145306 | -367.144361 | -367.188186 | 35.325 | CC1C2C3N2C(C)C13C | CC1C2C3N2C(C)C13C | true | CC1C2C3C(C)C1(C)C23 | C1C2CN3C1C23 | 123.199 | 36.148 | 1.0973 | 1 | 0 |
9,644 | 4.04818 | 1.20258 | 1.075 | 3.2563 | 74.09 | -0.2664 | 0.0183 | 0.2848 | 1,158.6411 | 0.152964 | -343.985167 | -343.976165 | -343.975221 | -344.018886 | 32.174 | CCC1NC1(C)C#N | CCC1NC1(C)C#N | true | CCC1CC1(C)CC | C1CN1 | 110.16 | 31.2327 | 0.65048 | 2 | 1 |
17,791 | 5.97745 | 1.0137 | 0.99517 | 1.7578 | 68.11 | -0.2354 | 0.0743 | 0.3097 | 1,199.8091 | 0.153503 | -384.855858 | -384.848066 | -384.847122 | -384.88868 | 28.902 | OCCC1C2CC1O2 | OCCC1C2CC1O2 | true | CCCC1C2CC1C2 | C1C2CC1O2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
101,456 | 3.22534 | 0.9374 | 0.77081 | 0.1778 | 94.96 | -0.233 | 0.0296 | 0.2626 | 1,587.1666 | 0.229354 | -352.379166 | -352.369132 | -352.368188 | -352.41443 | 37.979 | CCC(C)C1CCC=C1 | CCC(C)C1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
117,875 | 3.37388 | 0.56735 | 0.50215 | 4.9287 | 85.07 | -0.2623 | -0.0574 | 0.205 | 2,116.9995 | 0.155846 | -423.000631 | -422.989573 | -422.988629 | -423.039476 | 36.864 | CC(CCO)C#CC=O | CC(C#CC=O)CCO | false | CCCCC(C)CCC | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
54,031 | 2.13438 | 1.58857 | 0.97585 | 2.746 | 79.46 | -0.248 | -0.0134 | 0.2346 | 1,225.1355 | 0.158585 | -419.222289 | -419.212961 | -419.212016 | -419.256754 | 34.144 | CC(=O)N(C=N)C1CC1 | CC(=O)N(C=N)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 126.159 | 34.3257 | 0.60437 | 2 | 1 |
20,378 | 6.52637 | 1.54263 | 1.38523 | 5.1546 | 59.94 | -0.3039 | -0.0448 | 0.2591 | 860.636 | 0.096762 | -390.892123 | -390.885831 | -390.884887 | -390.923536 | 22.462 | C1CC1N1N=NN=N1 | C1CC1n1nnnn1 | false | C1CCC(C2CC2)C1 | C1CC1n1nnnn1 | 111.108 | 23.883 | -0.597 | 5 | 0 |
11,716 | 6.08 | 1.37355 | 1.25757 | 2.0725 | 63.49 | -0.2634 | 0.0022 | 0.2656 | 926.4887 | 0.108207 | -378.685611 | -378.67869 | -378.677745 | -378.716731 | 26.177 | OC1CC2(NC12)C#N | N#CC12CC(O)C1N2 | false | CCC12CC(C)C1C2 | C1CC2NC12 | 110.116 | 25.8915 | -1.01482 | 3 | 2 |
93,489 | 3.14399 | 1.40985 | 1.00364 | 1.3121 | 59.36 | -0.2892 | -0.037 | 0.2522 | 1,081.5246 | 0.102242 | -511.038344 | -511.030813 | -511.029869 | -511.070633 | 27.982 | OC1COC(=O)NC1=O | O=C1NC(=O)C(O)CO1 | false | CC1CCC(C)C(C)C1 | O=C1CCOC(=O)N1 | 131.087 | 25.4975 | -1.3863 | 4 | 2 |
31,595 | 3.22049 | 1.11261 | 0.88248 | 2.0855 | 66.84 | -0.196 | -0.0006 | 0.1953 | 1,268.9233 | 0.112303 | -491.10036 | -491.091249 | -491.090304 | -491.135277 | 32.045 | NC1=C(O)N=C(CO)O1 | Nc1oc(CO)nc1O | false | CCC1CC(C)C(C)C1 | c1cocn1 | 130.103 | 28.503 | -0.5453 | 5 | 3 |
101,696 | 2.18534 | 1.23457 | 0.8854 | 0.9804 | 89.58 | -0.2411 | 0.0853 | 0.3264 | 1,450.011 | 0.226065 | -389.483919 | -389.473014 | -389.472069 | -389.519828 | 41.095 | CCC(C)OC1(C)CC1 | CCC(C)OC1(C)CC1 | true | CCC(C)CC1(C)CC1 | C1CC1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
68,341 | 2.93554 | 1.52008 | 1.18376 | 4.851 | 80.2 | -0.2467 | -0.0522 | 0.1945 | 1,054.0868 | 0.137332 | -380.842952 | -380.835317 | -380.834373 | -380.874925 | 29.877 | CC12CC(N1)C=C2C#N | CC12CC(C=C1C#N)N2 | false | CCC1CC2CC1(C)C2 | C1=CC2CC1N2 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
35,995 | 6.11163 | 0.53325 | 0.52011 | 1.5109 | 83.32 | -0.2508 | 0.0388 | 0.2896 | 2,080.901 | 0.132922 | -384.598031 | -384.58829 | -384.587345 | -384.635132 | 33.917 | C#CCC#CCC1CO1 | C#CCC#CCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 120.151 | 35.583 | 0.802 | 1 | 0 |
99,898 | 2.27071 | 1.30713 | 1.1572 | 4.5561 | 75.29 | -0.2636 | 0.0245 | 0.2881 | 1,191.5753 | 0.15769 | -419.188712 | -419.178796 | -419.177852 | -419.223442 | 35.889 | CCC(N)(C#N)C1CO1 | CCC(N)(C#N)C1CO1 | true | CCC(C)(CC)C1CC1 | C1CO1 | 126.159 | 32.5624 | 0.01628 | 3 | 1 |
39,228 | 2.53413 | 2.22495 | 1.59255 | 1.1366 | 78.53 | -0.2077 | 0.0118 | 0.2195 | 899.2946 | 0.162584 | -385.851673 | -385.845156 | -385.844212 | -385.881979 | 28.36 | C1C2OCC3CC12C=C3 | C1=CC23CC1COC2C3 | false | C1CC2CC23CCC1C3 | C1=CC23CC1COC2C3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
2,876 | 6.59578 | 2.08919 | 1.79796 | 1.4018 | 56.1 | -0.2575 | 0.0113 | 0.2688 | 682.5869 | 0.090574 | -323.348544 | -323.342352 | -323.341408 | -323.379032 | 22.097 | C#CC1CN=CO1 | C#CC1CN=CO1 | true | CCC1CCCC1 | C1=NCCO1 | 95.101 | 27.065 | 0.0467 | 2 | 0 |
55,947 | 4.02832 | 0.96199 | 0.92746 | 5.5161 | 72.36 | -0.2417 | 0.0208 | 0.2625 | 1,299.3281 | 0.148165 | -439.070926 | -439.062905 | -439.061961 | -439.104395 | 30.256 | [O-]C(=O)C[NH+]1CC2CC12 | O=C([O-])C[NH+]1CC2CC21 | false | CC(C)CC1CC2CC12 | C1[NH2+]C2CC12 | 127.143 | 27.5987 | -2.9767 | 2 | 1 |
12,031 | 3.76627 | 1.72598 | 1.52325 | 1.4435 | 73.98 | -0.2338 | 0.0533 | 0.287 | 892.8378 | 0.141283 | -326.646656 | -326.638962 | -326.638018 | -326.678082 | 30.147 | CC1(CC2NC12)C#C | C#CC1(C)CC2NC21 | false | CCC1(C)CC2CC21 | C1CC2NC12 | 107.156 | 32.2687 | 0.37 | 1 | 1 |
101,366 | 3.35167 | 0.96959 | 0.86199 | 1.5697 | 85.39 | -0.2448 | 0.0707 | 0.3155 | 1,458.2689 | 0.205374 | -388.262232 | -388.252652 | -388.251708 | -388.296717 | 36.595 | CCC(O)C1CC2CC12 | CCC(O)C1CC2CC21 | false | CCC(C)C1CC2CC21 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
8,171 | 3.00868 | 2.71804 | 1.83355 | 3.096 | 56.78 | -0.2745 | 0.0041 | 0.2786 | 725.6118 | 0.108434 | -419.692536 | -419.686385 | -419.68544 | -419.722526 | 24.544 | OC12CC(C1)OC2=O | O=C1OC2CC1(O)C2 | false | CC1CC2CC1(C)C2 | O=C1OC2CC1C2 | 114.1 | 24.0638 | -0.5633 | 3 | 1 |
15,893 | 2.65332 | 1.99322 | 1.2636 | 2.9064 | 69.88 | -0.2299 | 0.0258 | 0.2557 | 995.7073 | 0.153791 | -381.110633 | -381.102146 | -381.101202 | -381.143656 | 30.793 | CNC1C(C)OC1=N | CNC1C(=N)OC1C | false | CCC1C(C)CC1C | N=C1CCO1 | 114.148 | 31.1214 | -0.02963 | 3 | 2 |
114,096 | 2.91497 | 1.1062 | 0.94426 | 0.1233 | 92.77 | -0.2537 | 0.0825 | 0.3362 | 1,411.2778 | 0.229009 | -352.344269 | -352.334611 | -352.333667 | -352.378729 | 37.507 | CCC1CC2(C)CCC12 | CCC1CC2(C)CCC12 | true | CCC1CC2(C)CCC12 | C1CC2CCC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
58,314 | 3.70565 | 0.67677 | 0.63859 | 1.4337 | 88.45 | -0.2535 | 0.0575 | 0.311 | 1,847.0458 | 0.202132 | -388.266275 | -388.254896 | -388.253952 | -388.303121 | 41.496 | CC(C)C(O)CCC#C | C#CCCC(O)C(C)C | false | CCCCC(C)C(C)C | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
5,063 | 3.25914 | 1.95546 | 1.24328 | 1.5514 | 71.98 | -0.1855 | 0.037 | 0.2225 | 970.6225 | 0.14177 | -363.899495 | -363.890877 | -363.889933 | -363.932416 | 31.253 | CC1=C(C)C(N)=CO1 | Cc1occ(N)c1C | false | CC1CCC(C)C1C | c1ccoc1 | 111.144 | 32.5944 | 1.47864 | 2 | 1 |
26,936 | 2.89668 | 1.2656 | 0.95255 | 1.888 | 87.92 | -0.1859 | 0.0497 | 0.2357 | 1,279.0181 | 0.17198 | -366.043576 | -366.034681 | -366.033736 | -366.078047 | 33.465 | CC1=C(C=CN1)C1CC1 | Cc1[nH]ccc1C1CC1 | false | CC1CCCC1C1CC1 | c1cc(C2CC2)c[nH]1 | 121.183 | 37.5047 | 2.20052 | 0 | 1 |
81,647 | 2.69331 | 1.68402 | 1.52007 | 2.3985 | 68.22 | -0.2252 | 0.0381 | 0.2633 | 944.1499 | 0.138548 | -455.145695 | -455.138345 | -455.137401 | -455.17699 | 30.005 | NC1=NC2CC(O1)C2O | NC1=NC2CC(O1)C2O | true | CC1CC2CC(C1)C2C | C1=NC2CC(C2)O1 | 128.131 | 30.9072 | -1.1669 | 4 | 2 |
87,788 | 3.93094 | 0.99196 | 0.92559 | 1.7387 | 83.92 | -0.2541 | 0.0739 | 0.328 | 1,365.4199 | 0.181054 | -387.052583 | -387.043721 | -387.042777 | -387.08626 | 34.378 | CC1OC11CC2(CC2)C1 | CC1OC12CC1(CC1)C2 | false | CC1CC12CC1(CC1)C2 | C1CC12CC1(CO1)C2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
87,738 | 4.48029 | 0.86257 | 0.81556 | 4.4267 | 85.22 | -0.2781 | 0.0308 | 0.3089 | 1,455.0521 | 0.170799 | -366.010782 | -366.001812 | -366.000867 | -366.044817 | 33.787 | CC1CC11CC(C1)C#N | CC1CC12CC(C#N)C2 | false | CCC1CC2(C1)CC2C | C1CC2(C1)CC2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
93,041 | 2.77224 | 1.45241 | 1.10545 | 1.4337 | 75.21 | -0.2511 | -0.0047 | 0.2464 | 1,113.2036 | 0.160516 | -423.007484 | -422.999559 | -422.998615 | -423.039698 | 31.508 | OC1CC=CC2OC2C1 | OC1CC=CC2OC2C1 | true | CC1CCCC2CC2C1 | C1=CC2OC2CCC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
133,381 | 3.14154 | 1.42527 | 0.98136 | 3.7801 | 67.32 | -0.2253 | -0.0649 | 0.1605 | 1,086.0842 | 0.088735 | -494.010366 | -494.002803 | -494.001859 | -494.042469 | 28.732 | NC1=NOC(=N)C=C1F | N=c1cc(F)c(N)no1 | false | CC1CCC(C)C(C)C1 | N=c1cccno1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
4,449 | 3.70026 | 1.88786 | 1.25858 | 4.5218 | 52.89 | -0.2005 | 0.045 | 0.2456 | 870.0679 | 0.08472 | -451.841066 | -451.833928 | -451.832984 | -451.872205 | 26.547 | NC1=C(O)NC(=O)O1 | Nc1oc(=O)[nH]c1O | false | CC1CC(C)C(C)C1 | O=c1[nH]cco1 | 116.076 | 25.4059 | -0.7443 | 4 | 3 |
101,493 | 2.81244 | 0.93593 | 0.78149 | 5.1189 | 78.16 | -0.2579 | -0.0475 | 0.2104 | 1,463.9841 | 0.146221 | -435.276038 | -435.265873 | -435.264929 | -435.311406 | 36.461 | CC(CO)N=C(N)C#N | CC(CO)N=C(N)C#N | true | CCC(C)CC(C)CC | 127.147 | 33.7832 | -0.75202 | 3 | 2 | |
95,873 | 2.24931 | 1.42351 | 1.07817 | 2.1656 | 78.68 | -0.245 | -0.0257 | 0.2193 | 1,210.5049 | 0.182535 | -424.254037 | -424.245121 | -424.244176 | -424.287733 | 33.74 | CC1CC(CCO1)C=O | CC1CC(C=O)CCO1 | false | CCC1CCCC(C)C1 | C1CCOCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
56,494 | 2.18364 | 1.41068 | 0.88854 | 5.3832 | 72.37 | -0.2876 | -0.0085 | 0.2791 | 1,219.4991 | 0.099261 | -395.697967 | -395.688474 | -395.68753 | -395.732704 | 33.134 | NC(C#N)C(C#C)C#N | C#CC(C#N)C(N)C#N | false | CCC(C)C(CC)CC | 119.127 | 31.5244 | -0.38974 | 3 | 1 | |
119,120 | 2.36213 | 1.23092 | 0.92885 | 2.4948 | 80.09 | -0.2346 | -0.0119 | 0.2228 | 1,348.1417 | 0.179008 | -424.232065 | -424.22173 | -424.220786 | -424.268035 | 37.321 | CCOC1(CC1)C(C)=O | CCOC1(C(C)=O)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
47,560 | 2.68913 | 1.64898 | 1.18752 | 3.6261 | 72.39 | -0.2414 | 0.0279 | 0.2693 | 1,047.7136 | 0.150016 | -439.101155 | -439.093611 | -439.092667 | -439.13313 | 29.787 | O=C1CCOC2CC2N1 | O=C1CCOC2CC2N1 | true | CC1CCCC2CC2C1 | O=C1CCOC2CC2N1 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
85,845 | 2.27105 | 1.41178 | 1.14359 | 2.7788 | 80.29 | -0.2431 | 0.011 | 0.254 | 1,188.1638 | 0.180485 | -424.244048 | -424.234085 | -424.233141 | -424.278336 | 37.88 | CC1=CC(O)CC1(C)O | CC1=CC(O)CC1(C)O | true | CC1CC(C)C(C)(C)C1 | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
93,156 | 2.477 | 1.56897 | 1.03925 | 3.4411 | 81.26 | -0.2305 | 0.0021 | 0.2326 | 1,176.1064 | 0.172467 | -403.181326 | -403.172536 | -403.171592 | -403.215121 | 32.85 | CN1CC=CCCC1=O | CN1CC=CCCC1=O | true | CC1CCCCCC1C | O=C1CCC=CCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
69,793 | 2.62449 | 1.88634 | 1.29798 | 3.8394 | 72.07 | -0.219 | -0.0307 | 0.1883 | 982.3889 | 0.136769 | -417.968052 | -417.960432 | -417.959488 | -417.999923 | 29.781 | CC12NC1C1NC1C2=O | CC12NC1C1NC1C2=O | true | CC1C2CC2C2CC12C | O=C1C2NC2C2NC12 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
125,404 | 2.90532 | 1.34268 | 0.98769 | 3.3802 | 75.07 | -0.2422 | -0.0134 | 0.2289 | 1,189.5414 | 0.13708 | -417.979817 | -417.971686 | -417.970742 | -418.013289 | 29.663 | CC1=CON=C1C1CN1 | Cc1conc1C1CN1 | false | CC1CCCC1C1CC1 | c1cc(C2CN2)no1 | 124.143 | 31.9837 | 0.62732 | 3 | 1 |
128,478 | 3.14546 | 1.25998 | 0.91505 | 2.1467 | 76.63 | -0.2155 | 0.0186 | 0.2341 | 1,281.8457 | 0.145712 | -439.090096 | -439.080409 | -439.079465 | -439.12515 | 33.619 | COC1=C(C)C(C)=NO1 | COc1onc(C)c1C | false | CCC1CCC(C)C1C | c1cnoc1 | 127.143 | 32.529 | 1.30004 | 3 | 0 |
30,659 | 3.00692 | 1.14223 | 1.03596 | 1.8052 | 86.2 | -0.1722 | 0.0553 | 0.2275 | 1,282.7763 | 0.183369 | -383.294678 | -383.28525 | -383.284306 | -383.329421 | 35.326 | CCN(C)C1=CC=CN1 | CCN(C)c1ccc[nH]1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 124.187 | 39.7367 | 1.4708 | 1 | 1 |
69,452 | 3.1128 | 1.1374 | 1.10349 | 2.3907 | 76.04 | -0.2403 | -0.0244 | 0.2159 | 1,198.2047 | 0.158322 | -423.027735 | -423.019151 | -423.018207 | -423.061267 | 32.255 | CC12CC1C(CO2)C=O | CC12CC1C(C=O)CO2 | false | CCC1CCC2(C)CC12 | C1CC2CC2O1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
129,619 | 3.37288 | 1.31484 | 0.97435 | 1.6228 | 64.84 | -0.2354 | -0.048 | 0.1874 | 1,103.0737 | 0.089405 | -448.912534 | -448.904607 | -448.903663 | -448.94571 | 28.319 | NC1=C(CC#N)ON=N1 | N#CCc1onnc1N | false | CCCC1CCCC1C | c1conn1 | 124.103 | 28.0274 | -0.28212 | 5 | 1 |
66,259 | 2.06343 | 1.64781 | 1.4159 | 4.5027 | 73.24 | -0.2774 | -0.0045 | 0.273 | 1,031.453 | 0.136798 | -418.046009 | -418.037543 | -418.036599 | -418.079074 | 31.325 | CC1(CCOC1=N)C#N | CC1(C#N)CCOC1=N | false | CCC1(C)CCCC1C | N=C1CCCO1 | 124.143 | 32.0157 | 0.91385 | 3 | 1 |
112,266 | 2.3753 | 1.17757 | 0.86236 | 1.8592 | 81.1 | -0.2269 | 0.0234 | 0.2503 | 1,417.8633 | 0.182253 | -420.401205 | -420.391232 | -420.390288 | -420.436698 | 35.815 | CCC1OC(=N)C1NC | CCC1OC(=N)C1NC | true | CCC1CC(C)C1CC | N=C1CCO1 | 128.175 | 35.7384 | 0.36047 | 3 | 2 |
42,870 | 2.94976 | 1.39011 | 1.3537 | 2.5949 | 68.61 | -0.246 | -0.0393 | 0.2067 | 1,002.9324 | 0.125346 | -437.900183 | -437.892873 | -437.891929 | -437.932535 | 28.089 | O=C1C2CC(=O)CC1N2 | O=C1CC2NC(C1)C2=O | false | CC1CC2CC(C1)C2C | O=C1CC2NC(C1)C2=O | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
91,321 | 2.46563 | 1.51778 | 1.18539 | 1.374 | 85.28 | -0.249 | 0.0677 | 0.3167 | 1,171.6492 | 0.20494 | -388.270178 | -388.260844 | -388.2599 | -388.304027 | 36.902 | CC1CC2CC(C)(O)C12 | CC1CC2CC(C)(O)C12 | true | CC1CC2CC(C)(C)C12 | C1CC2CCC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
59,120 | 3.26604 | 1.28615 | 1.1283 | 1.5817 | 80.8 | -0.2294 | 0.0742 | 0.3036 | 1,178.6602 | 0.182075 | -387.02621 | -387.017826 | -387.016882 | -387.059258 | 32.952 | CC(C)C1C2C3OC1C23 | CC(C)C1C2OC3C2C31 | false | CC(C)C1C2CC3C2C31 | C1C2OC3C1C23 | 124.183 | 33.969 | 1.2856 | 1 | 0 |
87,545 | 2.57366 | 1.61337 | 1.18912 | 4.1689 | 78.07 | -0.2266 | -0.0154 | 0.2112 | 1,077.752 | 0.146939 | -401.902271 | -401.89411 | -401.893166 | -401.93488 | 31.18 | CN1CC11C2CC2C1=O | CN1CC12C(=O)C1CC12 | false | CC1CC12C(C)C1CC12 | O=C1C2CC2C12CN2 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
106,590 | 3.30697 | 1.49176 | 1.35692 | 1.1031 | 78.93 | -0.2237 | -0.0047 | 0.219 | 1,026.6746 | 0.160007 | -385.863165 | -385.855567 | -385.854623 | -385.895157 | 30.831 | COC12CC(C=C1)C=C2 | COC12C=CC(C=C1)C2 | false | CCC12CCC(CC1)C2 | C1=CC2C=CC1C2 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
124,673 | 3.46903 | 1.13612 | 0.91598 | 1.9894 | 66.83 | -0.2612 | -0.0467 | 0.2145 | 1,216.5525 | 0.111648 | -453.954173 | -453.945813 | -453.944869 | -453.989376 | 28.673 | CC(C=O)C1=NOC=N1 | CC(C=O)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 126.115 | 28.777 | 0.372 | 4 | 0 |
51,221 | 4.74372 | 1.04168 | 0.97424 | 3.0846 | 75.83 | -0.2399 | -0.0232 | 0.2166 | 1,225.3127 | 0.147744 | -401.900154 | -401.892367 | -401.891423 | -401.933324 | 29.341 | O=CCC12CC3CC1N23 | O=CCC12CC3CC1N32 | false | CCCC12CC3CC1C32 | C1C2CC3C1N23 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
56,763 | 2.89618 | 1.32159 | 1.06492 | 2.6683 | 75.69 | -0.2493 | 0.0283 | 0.2776 | 1,158.8114 | 0.147052 | -401.922421 | -401.913806 | -401.912862 | -401.955978 | 31.975 | CC(C#N)C12CC1CO2 | CC(C#N)C12CC1CO2 | true | CCC(C)C12CCC1C2 | C1OC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
31,313 | 2.19005 | 1.51016 | 0.91349 | 3.4086 | 76.89 | -0.2288 | -0.0221 | 0.2067 | 1,199.6357 | 0.114153 | -416.85487 | -416.846533 | -416.845589 | -416.888656 | 30.032 | OCC1=C(NC=C1)C#N | N#Cc1[nH]ccc1CO | false | CCC1CCCC1CC | c1cc[nH]c1 | 122.127 | 31.4305 | 0.37868 | 2 | 2 |
19,412 | 3.25839 | 2.16149 | 1.64693 | 2.7679 | 60.62 | -0.2398 | 0.0584 | 0.2982 | 798.9256 | 0.118928 | -399.71688 | -399.710097 | -399.709153 | -399.747729 | 26.328 | OC1C2NC2C11CO1 | OC1C2NC2C12CO2 | false | CC1C2CC2C12CC2 | C1OC12CC1NC12 | 113.116 | 25.4015 | -1.5297 | 3 | 2 |
66,657 | 2.89035 | 2.2227 | 1.52504 | 3.0653 | 63.29 | -0.2499 | -0.0264 | 0.2236 | 827.52 | 0.101177 | -436.630803 | -436.624331 | -436.623387 | -436.661411 | 26.177 | OC12C3C4C(C13)N4C2=O | O=C1N2C3C2C2C3C12O | false | CC1C2C3C2C2C3C12C | O=C1C2C3C2C2C3N12 | 123.111 | 26.3518 | -1.4299 | 2 | 1 |
121,875 | 3.58297 | 0.64952 | 0.57998 | 2.817 | 83.88 | -0.2633 | -0.025 | 0.2383 | 1,984.4719 | 0.202442 | -425.460148 | -425.448846 | -425.447901 | -425.497696 | 39.878 | CCCCC(O)C(C)=O | CCCCC(O)C(C)=O | true | CCCCC(C)C(C)C | 130.187 | 36.2128 | 1.1265 | 2 | 1 | |
83,270 | 3.01314 | 1.20487 | 1.08558 | 1.2965 | 85.56 | -0.2378 | 0.0818 | 0.3196 | 1,264.8551 | 0.207017 | -388.285858 | -388.276839 | -388.275895 | -388.319419 | 35.06 | CC1C2CC(C)COC12 | CC1COC2C(C)C2C1 | false | CC1CCC2C(C)C2C1 | C1COC2CC2C1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
91,375 | 3.33586 | 1.19127 | 1.02276 | 2.491 | 78.3 | -0.2417 | 0.0053 | 0.247 | 1,215.4835 | 0.158915 | -422.993315 | -422.984898 | -422.983954 | -423.026275 | 32.385 | CC1OC2CC(O)C=C12 | CC1OC2CC(O)C=C12 | true | CC1CC2CC(C)C2C1 | C1=C2COC2CC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
94,052 | 3.18335 | 0.99982 | 0.94647 | 4.8181 | 78.54 | -0.2787 | 0.0404 | 0.3191 | 1,317.6691 | 0.172278 | -403.182683 | -403.173737 | -403.172792 | -403.216963 | 33.422 | OC1CCC(CC#N)C1 | N#CCC1CCC(O)C1 | false | CCCC1CCC(C)C1 | C1CCCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
115,042 | 1.99574 | 1.4623 | 0.91973 | 1.8826 | 77.26 | -0.2385 | -0.0295 | 0.2091 | 1,263.1644 | 0.158631 | -423.036659 | -423.02757 | -423.026625 | -423.071366 | 32.954 | OCC1CC=CC1C=O | O=CC1C=CCC1CO | false | CCC1CCCC1CC | C1=CCCC1 | 126.155 | 33.8868 | 0.3699 | 2 | 1 |
78,635 | 5.85973 | 0.96742 | 0.94679 | 3.7438 | 70.37 | -0.2494 | -0.0357 | 0.2137 | 1,219.855 | 0.123163 | -437.776286 | -437.768636 | -437.767692 | -437.808852 | 28.686 | OC1C2C3C(C=O)N2C13 | O=CC1C2C3C(O)C2N13 | false | CCC1C2C3C(C)C2C13 | C1C2C3CN2C13 | 125.127 | 28.7638 | -1.389 | 3 | 1 |
14,021 | 5.05952 | 1.18322 | 1.10212 | 1.7134 | 75.88 | -0.2536 | 0.0789 | 0.3324 | 1,173.5121 | 0.176265 | -348.984993 | -348.976564 | -348.97562 | -349.018174 | 31.397 | CCC1OC11CCC1 | CCC1OC12CCC2 | false | CCC1CC12CCC2 | C1CC2(C1)CO2 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
96,857 | 2.44236 | 1.3833 | 0.98795 | 2.6428 | 76.56 | -0.2532 | 0.0075 | 0.2607 | 1,240.9189 | 0.145439 | -439.057386 | -439.048143 | -439.047199 | -439.091796 | 32.904 | CN=C1OC(C)C11CO1 | CN=C1OC(C)C12CO2 | false | CCC1CC(C)C12CC2 | N=C1OCC12CO2 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
48,162 | 3.80395 | 0.93677 | 0.81385 | 1.1388 | 62.95 | -0.264 | -0.0936 | 0.1704 | 1,353.394 | 0.110386 | -494.897208 | -494.888493 | -494.887549 | -494.932576 | 29.109 | O=CC(=O)OC1COC1 | O=CC(=O)OC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 130.099 | 26.763 | -0.8727 | 4 | 0 |
56,467 | 2.43956 | 1.13532 | 0.80663 | 2.4192 | 74.39 | -0.2753 | -0.0361 | 0.2392 | 1,372.6304 | 0.123892 | -434.12098 | -434.111566 | -434.110622 | -434.156388 | 32.691 | CC(C#N)C(=O)NC=N | CC(C#N)C(=O)NC=N | true | CCCC(C)C(C)CC | 125.131 | 31.7034 | -0.13065 | 3 | 2 | |
39,346 | 2.78133 | 1.71198 | 1.27791 | 1.9087 | 80.49 | -0.247 | 0.0827 | 0.3296 | 1,053.3355 | 0.185784 | -387.107017 | -387.099547 | -387.098603 | -387.138904 | 30.325 | C1CC2CCC3OC23C1 | C1CC2CCC3OC23C1 | true | C1CC2CCC3CC23C1 | C1CC2CCC3OC23C1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
29,699 | 2.44056 | 1.53219 | 0.95684 | 0.4456 | 80.66 | -0.1647 | 0.0616 | 0.2263 | 1,232.2972 | 0.158139 | -419.238552 | -419.228063 | -419.227119 | -419.274502 | 36.768 | CN1C(N)=CC(C)=C1O | Cc1cc(N)n(C)c1O | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 126.159 | 36.2272 | 0.62132 | 3 | 2 |
68,903 | 2.62391 | 1.51626 | 1.16476 | 3.2324 | 80.51 | -0.2416 | 0.0285 | 0.2701 | 1,132.6833 | 0.170425 | -403.171423 | -403.16266 | -403.161716 | -403.204381 | 34.115 | CC12CC1(C)OC(=N)C2 | CC12CC(=N)OC1(C)C2 | false | CC1CC2(C)CC2(C)C1 | N=C1CC2CC2O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
102,523 | 2.37203 | 1.11913 | 0.92893 | 2.4417 | 73.43 | -0.2541 | 0.0305 | 0.2846 | 1,325.6572 | 0.155803 | -460.102167 | -460.091571 | -460.090627 | -460.138065 | 37.864 | COC(CO)C(O)C#C | C#CC(O)C(CO)OC | false | CCC(C)C(CC)CC | 130.143 | 32.7226 | -1.0122 | 3 | 2 | |
3,434 | 4.77815 | 2.65915 | 1.93099 | 1.4841 | 66.11 | -0.2235 | 0.0247 | 0.2482 | 699.4324 | 0.138383 | -288.628466 | -288.622198 | -288.621254 | -288.658226 | 24.413 | CC1=CCC2NC12 | CC1=CCC2NC12 | true | CC1CCC2CC12 | C1=CC2NC2C1 | 95.145 | 29.0857 | 0.6768 | 1 | 1 |
65,511 | 3.13591 | 1.35468 | 1.16908 | 1.7075 | 74.06 | -0.2523 | 0.0793 | 0.3316 | 1,102.4111 | 0.157893 | -422.96122 | -422.95295 | -422.952005 | -422.99394 | 31.931 | CC1(CC2OC12)C1CO1 | CC1(C2CO2)CC2OC21 | false | CC1(C2CC2)CC2CC21 | C1OC1C1CC2OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
45,650 | 3.33762 | 1.64459 | 1.20083 | 3.7851 | 72.15 | -0.2395 | -0.0097 | 0.2297 | 987.2082 | 0.114285 | -416.792506 | -416.785686 | -416.784741 | -416.824538 | 26.175 | O=C1CN=C2C3CC3N12 | O=C1CN=C2C3CC3N12 | true | CC1CCC2C3CC3C12 | O=C1CN=C2C3CC3N12 | 122.127 | 31.043 | -0.3708 | 2 | 0 |
82,319 | 2.51496 | 1.73355 | 1.28086 | 1.181 | 80.97 | -0.2292 | 0.0709 | 0.3002 | 1,060.0888 | 0.184642 | -383.228732 | -383.220767 | -383.219823 | -383.260758 | 32.372 | CC1N2CC2CC11CN1 | CC1N2CC2CC12CN2 | false | CC1C2CC2CC12CC2 | C1C2CC3(CN3)CN12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
90,331 | 2.65739 | 1.80569 | 1.78316 | 1.2685 | 80.73 | -0.2176 | 0.0032 | 0.2208 | 908.424 | 0.161851 | -385.848889 | -385.841966 | -385.841022 | -385.879736 | 29.229 | OC1CC2=CCC3C1C23 | OC1CC2=CCC3C2C13 | false | CC1CC2CCC3C1C23 | C1=C2CCC3C(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
49,743 | 3.73576 | 1.44092 | 1.33928 | 1.3193 | 70.44 | -0.2493 | -0.0637 | 0.1857 | 959.4344 | 0.112471 | -416.705384 | -416.698511 | -416.697567 | -416.737177 | 26.205 | O=CC1N=C2CC3C1N23 | O=CC1N=C2CC3C1N23 | true | CCC1CC2CC3C1C23 | C1N=C2CC3C1N23 | 122.127 | 31.319 | -0.5775 | 3 | 0 |
67,162 | 2.7376 | 1.50419 | 1.45909 | 3.1285 | 78.68 | -0.2316 | -0.0081 | 0.2234 | 1,021.7225 | 0.16042 | -385.898805 | -385.891215 | -385.890271 | -385.930618 | 30.391 | CC12C3CC1C(=O)CC23 | CC12C3CC1C2CC3=O | false | CC1CC2C3CC1C23C | O=C1CC2C3CC1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
119,516 | 4.11829 | 0.93356 | 0.87309 | 1.794 | 75.47 | -0.1995 | 0.0678 | 0.2673 | 1,363.0904 | 0.158773 | -419.083528 | -419.074991 | -419.074047 | -419.11715 | 32.6 | OCCC12NC1C1NC21 | OCCC12NC1C1NC12 | false | CCCC12CC1C1CC12 | N1C2C1C1NC21 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
113,244 | 4.74358 | 0.77825 | 0.75022 | 3.2241 | 80.41 | -0.2707 | 0.0254 | 0.2961 | 1,571.714 | 0.168943 | -403.156079 | -403.146028 | -403.145084 | -403.191481 | 36.565 | CCC1CC1(O)CC#N | CCC1CC1(O)CC#N | true | CCCC1(C)CC1CC | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
111,186 | 2.90823 | 1.21369 | 0.96947 | 2.294 | 75.45 | -0.2415 | 0.0301 | 0.2716 | 1,230.8798 | 0.133343 | -421.698685 | -421.690162 | -421.689218 | -421.732176 | 31.747 | COC1C2OC1C2C#C | C#CC1C2OC1C2OC | false | CCC1C2CC1C2CC | C1C2CC1O2 | 124.139 | 31.781 | 0.0318 | 2 | 0 |
24,383 | 3.78094 | 1.64846 | 1.15787 | 5.4527 | 72.39 | -0.1893 | 0.0131 | 0.2024 | 979.996 | 0.117395 | -413.028794 | -413.02207 | -413.021125 | -413.059924 | 26.35 | C1N=CNC2=C1N=CN2 | C1=NCc2nc[nH]c2N1 | false | C1CCC2CCCC2C1 | C1=NCc2nc[nH]c2N1 | 122.131 | 34.4064 | 0.3635 | 3 | 2 |
38,094 | 3.01845 | 2.03459 | 1.43785 | 1.7049 | 72.55 | -0.2319 | 0.0003 | 0.2322 | 889.2138 | 0.127168 | -400.749807 | -400.743552 | -400.742608 | -400.780173 | 25.879 | C1C2C=CC3N=COC123 | C1=CC2N=COC23CC13 | false | C1CC2CCC3CC23C1 | C1=CC2N=COC23CC13 | 121.139 | 33.343 | 0.742 | 2 | 0 |
100,965 | 2.19165 | 1.042 | 0.96928 | 0.0553 | 96.08 | -0.2539 | 0.0817 | 0.3356 | 1,500.8924 | 0.250053 | -353.560648 | -353.549199 | -353.548255 | -353.59675 | 43.126 | CCC(C)C1(C)CC1C | CCC(C)C1(C)CC1C | true | CCC(C)C1(C)CC1C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
11,571 | 5.62374 | 0.97651 | 0.88438 | 2.0979 | 75.96 | -0.2292 | 0.0681 | 0.2973 | 1,363.6114 | 0.187278 | -366.230166 | -366.220755 | -366.219811 | -366.264518 | 34.284 | CCC(O)CN1CC1 | CCC(O)CN1CC1 | true | CCC(C)CC1CC1 | C1CN1 | 115.176 | 32.7378 | 0.0729 | 2 | 1 |
969 | 3.68209 | 3.27141 | 1.75124 | 1.4469 | 60.22 | -0.1779 | 0.0499 | 0.2278 | 693.774 | 0.113648 | -324.612512 | -324.605191 | -324.604247 | -324.644231 | 26.031 | CC1=C(O)C=CN1 | Cc1[nH]ccc1O | false | CC1CCCC1C | c1cc[nH]c1 | 97.117 | 27.1945 | 1.02872 | 1 | 2 |
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