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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
52,585 | 2.02522 | 1.06984 | 0.7296 | 0.7887 | 90.41 | -0.2458 | 0.0424 | 0.2883 | 1,582.7953 | 0.156209 | -348.678189 | -348.667848 | -348.666903 | -348.715178 | 36.556 | CC#CC(C#C)C1CC1 | C#CC(C#CC)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
94,259 | 2.20065 | 1.48474 | 1.32296 | 1.5859 | 68.82 | -0.2542 | -0.0599 | 0.1943 | 1,041.918 | 0.109445 | -457.702768 | -457.694035 | -457.693091 | -457.736299 | 31.808 | OC1COC1(C=O)C#C | C#CC1(C=O)OCC1O | false | CCC1(CC)CCC1C | C1COC1 | 126.111 | 29.5868 | -1.0516 | 3 | 1 |
21,494 | 5.19021 | 1.58613 | 1.23606 | 2.9748 | 61.89 | -0.2544 | -0.035 | 0.2194 | 902.4177 | 0.098614 | -394.833051 | -394.826323 | -394.825379 | -394.864218 | 24.917 | NC(=O)C1=CC=NN1 | NC(=O)c1ccn[nH]1 | false | CC(C)C1CCCC1 | c1cn[nH]c1 | 111.104 | 27.1056 | -0.4914 | 2 | 2 |
97,494 | 2.29277 | 0.7202 | 0.55368 | 4.2766 | 92.82 | -0.2529 | -0.0659 | 0.187 | 1,991.1016 | 0.13231 | -384.658661 | -384.647769 | -384.646824 | -384.699487 | 35.433 | CCC#CC(=O)C#CC | CC#CC(=O)C#CCC | false | CCCCC(C)CCC | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
21,979 | 5.5311 | 1.6508 | 1.27135 | 1.4566 | 52.18 | -0.3077 | -0.0983 | 0.2095 | 830.535 | 0.060817 | -450.497687 | -450.491756 | -450.490812 | -450.528391 | 20.741 | O=N(=O)C1=CON=C1 | O=[N+]([O-])c1cnoc1 | false | CC(C)C1CCCC1 | c1cnoc1 | 114.06 | 23.1574 | 0.5828 | 4 | 0 |
75,028 | 2.5585 | 1.58291 | 1.16385 | 0.699 | 91.99 | -0.1984 | -0.0134 | 0.185 | 1,140.3931 | 0.184633 | -349.962945 | -349.954785 | -349.953841 | -349.995339 | 32.727 | CC1=CC=CC2CC2C1 | CC1=CC=CC2CC2C1 | true | CC1CCCC2CC2C1 | C1=CCC2CC2C=C1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
106,222 | 3.40656 | 1.41644 | 1.23588 | 1.4377 | 79.8 | -0.218 | 0.0214 | 0.2394 | 1,064.4362 | 0.160564 | -385.852553 | -385.845003 | -385.844059 | -385.884491 | 30.477 | OCC12C=CC3CC1C23 | OCC12C=CC3CC1C32 | false | CCC12CCC3CC1C32 | C1=CC2C3CC1C23 | 122.167 | 33.7458 | 0.8008 | 1 | 1 |
104,256 | 2.16589 | 1.29466 | 1.08146 | 1.7879 | 84.66 | -0.2519 | 0.0491 | 0.301 | 1,260.9637 | 0.179837 | -387.053308 | -387.043262 | -387.042317 | -387.08785 | 38.041 | CCC1(O)CCC1C#C | C#CC1CCC1(O)CC | false | CCC1CCC1(C)CC | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
42,900 | 2.74237 | 1.57087 | 1.23904 | 2.8292 | 72.56 | -0.2395 | -0.0299 | 0.2096 | 1,037.6874 | 0.135366 | -421.784003 | -421.776312 | -421.775367 | -421.816516 | 29.155 | O=C1C2OC2C11CCC1 | O=C1C2OC2C12CCC2 | false | CC1C2CC2C12CCC2 | O=C1C2OC2C12CCC2 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
99,420 | 1.74243 | 1.50223 | 1.32607 | 3.9021 | 67.53 | -0.3004 | -0.058 | 0.2424 | 1,076.144 | 0.087665 | -411.775653 | -411.766377 | -411.765432 | -411.809862 | 31.653 | CNC(C#N)(C#N)C#N | CNC(C#N)(C#N)C#N | true | CCC(CC)(CC)CC | 120.115 | 28.6297 | -0.48466 | 4 | 1 | |
114,171 | 4.17131 | 0.92967 | 0.82836 | 2.8042 | 78.34 | -0.2583 | -0.0379 | 0.2204 | 1,416.6956 | 0.157245 | -423.004383 | -422.995421 | -422.994477 | -423.038384 | 32.927 | CCC1CC2(OC12)C=O | CCC1CC2(C=O)OC12 | false | CCC1CC2(CC)CC12 | C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
1,283 | 7.81861 | 1.18276 | 1.05662 | 4.1238 | 58.9 | -0.2453 | 0.0284 | 0.2737 | 1,099.2691 | 0.134589 | -362.935404 | -362.926652 | -362.925708 | -362.969766 | 29.358 | CCOCC(N)=O | CCOCC(N)=O | true | CCCCC(C)C | 103.121 | 25.6874 | -0.4918 | 2 | 1 | |
104,443 | 2.3787 | 1.38049 | 1.30805 | 3.3194 | 74.18 | -0.2544 | 0.0772 | 0.3316 | 1,134.4374 | 0.182452 | -461.366852 | -461.357819 | -461.356875 | -461.400095 | 35.017 | CC1(CO)OCCCO1 | CC1(CO)OCCCO1 | true | CCC1(C)CCCCC1 | C1COCOC1 | 132.159 | 32.0118 | 0.1318 | 3 | 1 |
140 | 17.05252 | 3.4088 | 3.26202 | 1.2763 | 45.22 | -0.2422 | 0.0322 | 0.2744 | 408.3613 | 0.079399 | -210.001565 | -209.996559 | -209.995615 | -210.029132 | 17.704 | C#CC1CN1 | C#CC1CN1 | true | CCC1CC1 | C1CN1 | 67.091 | 20.6237 | -0.4086 | 1 | 1 |
65,011 | 1.81399 | 1.71782 | 1.02423 | 3.0316 | 76.53 | -0.2703 | -0.0517 | 0.2186 | 1,183.9979 | 0.145286 | -401.957898 | -401.94839 | -401.947446 | -401.992858 | 34.112 | CC1(CC1)C(C=O)C#N | CC1(C(C#N)C=O)CC1 | false | CCC(CC)C1(C)CC1 | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
57,494 | 3.55633 | 0.73133 | 0.70004 | 1.9952 | 87.45 | -0.2499 | -0.0174 | 0.2325 | 1,710.6428 | 0.180103 | -420.449859 | -420.439385 | -420.438441 | -420.485536 | 38.301 | CC(C)(C)N=CNC=O | CC(C)(C)N=CNC=O | true | CCCCCC(C)(C)C | 128.175 | 37.4447 | 0.5592 | 2 | 1 | |
54,845 | 3.00303 | 1.34937 | 1.24182 | 1.6326 | 79.92 | -0.2296 | -0.0213 | 0.2084 | 1,124.2068 | 0.171616 | -403.152262 | -403.143634 | -403.14269 | -403.186052 | 32.227 | CC(=O)C1C2CCCN12 | CC(=O)C1C2CCCN21 | false | CC(C)C1C2CCCC21 | C1CC2CN2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
111,158 | 4.25328 | 1.07896 | 0.99883 | 2.2248 | 76.58 | -0.25 | 0.0917 | 0.3416 | 1,239.1174 | 0.158669 | -422.931849 | -422.923731 | -422.922787 | -422.964602 | 31.169 | COC1C2CC1C21CO1 | COC1C2CC1C21CO1 | true | CCC1C2CC1C21CC1 | C1C2CC1C21CO1 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
87,203 | 4.15636 | 0.84821 | 0.79602 | 2.6978 | 79.39 | -0.2538 | 0.0786 | 0.3324 | 1,489.3232 | 0.180329 | -424.185336 | -424.17556 | -424.174615 | -424.220226 | 36.321 | CC1(CC2CO2)CC1O | CC1(CC2CO2)CC1O | true | CC1CC1(C)CC1CC1 | C1CC1CC1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
3,911 | 8.2413 | 2.1017 | 1.67463 | 1.9498 | 55.67 | -0.2674 | -0.0671 | 0.2003 | 673.0235 | 0.080965 | -339.469166 | -339.463642 | -339.462697 | -339.498604 | 19.679 | O=CC1=CC=NN1 | O=Cc1ccn[nH]1 | false | CCC1CCCC1 | c1cn[nH]c1 | 96.089 | 23.9752 | 0.2222 | 2 | 1 |
28,582 | 4.00373 | 1.15178 | 0.96732 | 2.7007 | 77.32 | -0.2209 | 0.0081 | 0.229 | 1,230.4413 | 0.13644 | -418.014906 | -418.006767 | -418.005823 | -418.048394 | 29.719 | CC1=NC=C(O1)N1CC1 | Cc1ncc(N2CC2)o1 | false | CC1CCC(C2CC2)C1 | c1ncc(N2CC2)o1 | 124.143 | 33.453 | 0.80302 | 3 | 0 |
92,011 | 2.68561 | 1.60515 | 1.29002 | 4.1338 | 67.1 | -0.2525 | -0.0222 | 0.2303 | 1,003.9283 | 0.135871 | -458.961101 | -458.953329 | -458.952384 | -458.993605 | 29.618 | OC1CC2OC2C1C=O | O=CC1C(O)CC2OC21 | false | CCC1C(C)CC2CC21 | C1CC2OC2C1 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
100,593 | 3.94041 | 0.79708 | 0.68658 | 1.8492 | 77.44 | -0.2509 | -0.0191 | 0.2318 | 1,641.7682 | 0.158273 | -456.386571 | -456.376441 | -456.375497 | -456.422387 | 35.909 | CCC(O)C(=O)NC=N | CCC(O)C(=O)NC=N | true | CCCC(C)C(C)CC | 130.147 | 33.2242 | -0.51943 | 3 | 3 | |
81,173 | 2.5723 | 1.47778 | 1.17433 | 3.3146 | 80.46 | -0.2469 | 0.0263 | 0.2732 | 1,124.4968 | 0.171347 | -403.129313 | -403.120621 | -403.119677 | -403.163049 | 32.971 | CC1C2CC1(C2)NC=O | CC1C2CC1(NC=O)C2 | false | CCCC12CC(C1)C2C | C1C2CC1C2 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
22,543 | 1.44814 | 0.92379 | 0.58209 | 2.2365 | 94.47 | -0.2174 | -0.1024 | 0.115 | 1,909.9946 | 0.152058 | -419.098429 | -419.085942 | -419.084998 | -419.138715 | 40.823 | C[NH2+]C(C#C)C(C)=N[O-] | C#CC([NH2+]C)C(C)=N[O-] | false | CCC(C)C(CC)CC | 126.159 | 36.9464 | -0.8599 | 2 | 1 | |
69,538 | 3.04128 | 1.52409 | 1.37398 | 1.5769 | 77.99 | -0.2193 | 0.0774 | 0.2966 | 1,029.4438 | 0.172162 | -403.100389 | -403.092651 | -403.091707 | -403.131845 | 32.371 | CC12NC1C1(O)CC2C1 | CC12NC1C1(O)CC2C1 | true | CC12CC(C1)C1(C)CC21 | C1C2CC1C1NC21 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
96,950 | 5.23596 | 1.18661 | 1.1001 | 2.3727 | 79.95 | -0.2423 | 0.0248 | 0.2671 | 1,143.6829 | 0.149282 | -401.913978 | -401.906671 | -401.905727 | -401.94612 | 28.353 | CN=C1OC2C3CC2C13 | CN=C1OC2C3CC2C13 | true | CCC1CC2C3CC2C13 | N=C1OC2C3CC2C13 | 123.155 | 33.319 | 0.6794 | 2 | 0 |
58,709 | 1.98289 | 1.48804 | 1.20367 | 2.209 | 76.75 | -0.2531 | 0.0315 | 0.2847 | 1,150.3196 | 0.156587 | -422.967272 | -422.957606 | -422.956662 | -423.001631 | 35.81 | CC(O)C1(COC1)C#C | C#CC1(C(C)O)COC1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
77,170 | 3.25077 | 1.06552 | 0.85938 | 1.8455 | 78.26 | -0.2433 | 0.0244 | 0.2677 | 1,359.7921 | 0.16008 | -419.18613 | -419.177252 | -419.176308 | -419.220279 | 33.001 | NC1C(OC1=N)C1CC1 | N=C1OC(C2CC2)C1N | false | CC1CC(C2CC2)C1C | N=C1CC(C2CC2)O1 | 126.159 | 33.2991 | 0.09977 | 3 | 2 |
115,065 | 3.22346 | 1.31169 | 1.03545 | 2.2271 | 79.51 | -0.2317 | 0.0209 | 0.2526 | 1,202.2389 | 0.172339 | -403.154919 | -403.1466 | -403.145656 | -403.188014 | 31.889 | CCC1OC=NC2CC12 | CCC1OC=NC2CC21 | false | CCC1CCCC2CC12 | C1=NC2CC2CO1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
111,321 | 2.29886 | 1.45942 | 1.21289 | 2.2056 | 78.81 | -0.2427 | 0.0751 | 0.3178 | 1,168.6148 | 0.179588 | -424.179533 | -424.169874 | -424.16893 | -424.213753 | 35.937 | COC1C2OC2C1(C)C | COC1C2OC2C1(C)C | true | CCC1C2CC2C1(C)C | C1CC2OC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
68,106 | 3.31594 | 1.2847 | 1.08036 | 1.5519 | 74.23 | -0.2398 | -0.0026 | 0.2372 | 1,101.6916 | 0.110176 | -420.558703 | -420.550205 | -420.549261 | -420.592014 | 31.546 | OC12CC(C1)(C#C)C2=O | C#CC12CC(O)(C1)C2=O | false | CCC12CC(C)(C1)C2C | O=C1C2CC1C2 | 122.123 | 30.4568 | -0.2864 | 2 | 1 |
89,678 | 2.98727 | 1.28953 | 1.08464 | 3.442 | 77.87 | -0.2421 | -0.0249 | 0.2172 | 1,156.7422 | 0.157252 | -423.015786 | -423.006611 | -423.005666 | -423.049384 | 34.254 | CC12CC1(CC2O)C=O | CC12CC1(C=O)CC2O | false | CCC12CC(C)C1(C)C2 | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
59,720 | 3.10461 | 1.29591 | 1.02917 | 2.6935 | 71.26 | -0.2528 | 0.0695 | 0.3223 | 1,185.6966 | 0.158379 | -460.142899 | -460.134244 | -460.1333 | -460.176307 | 32.599 | CC(O)C1OCC2OC12 | CC(O)C1OCC2OC21 | false | CC(C)C1CCC2CC21 | C1OCC2OC12 | 130.143 | 30.0818 | -0.4666 | 3 | 1 |
33,735 | 3.19184 | 1.58471 | 1.32887 | 5.0119 | 76.4 | -0.2545 | 0.0219 | 0.2764 | 977.931 | 0.138786 | -380.825624 | -380.818938 | -380.817994 | -380.856525 | 27.636 | N#CC12CC(C1)C1CN21 | N#CC12CC(C1)C1CN12 | false | CCC12CC(C1)C1CC12 | C1C2CC1N1CC21 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
1,632 | 3.41283 | 2.58718 | 1.56802 | 1.6866 | 54.83 | -0.2536 | -0.0463 | 0.2073 | 760.1412 | 0.111802 | -361.763293 | -361.755537 | -361.754593 | -361.795495 | 27.118 | CC(C=O)C(N)=O | CC(C=O)C(N)=O | true | CCC(C)C(C)C | 101.105 | 24.4224 | -0.6933 | 2 | 1 | |
36,068 | 4.47369 | 1.1875 | 1.11702 | 1.5438 | 76.07 | -0.2178 | 0.0471 | 0.2649 | 1,101.6503 | 0.122988 | -363.449846 | -363.442431 | -363.441487 | -363.482097 | 28.98 | C#CCC12C3C4C3N1C24 | C#CCC12C3C4C3N1C42 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 117.151 | 32.576 | 0.0745 | 1 | 0 |
112,291 | 3.07994 | 1.18383 | 0.94359 | 4.2437 | 78.54 | -0.2476 | -0.007 | 0.2406 | 1,283.6123 | 0.171444 | -403.163749 | -403.155181 | -403.154237 | -403.197363 | 32.478 | CCC1CC(=O)N2CC12 | CCC1CC(=O)N2CC12 | true | CCC1CC(C)C2CC12 | O=C1CCC2CN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
61,704 | 2.19625 | 1.25466 | 1.00051 | 1.3867 | 75.22 | -0.2628 | -0.0575 | 0.2054 | 1,231.897 | 0.119171 | -437.843818 | -437.833821 | -437.832877 | -437.879087 | 34.968 | CC(OC=N)(C=O)C#C | C#CC(C)(C=O)OC=N | false | CCCC(C)(CC)CC | 125.127 | 33.1707 | 0.20087 | 3 | 1 | |
50,583 | 3.70626 | 1.09524 | 0.93866 | 2.7598 | 75.65 | -0.2368 | -0.029 | 0.2077 | 1,251.5635 | 0.159965 | -423.017251 | -423.009103 | -423.008158 | -423.050718 | 30.847 | O=CC1COC2CC2C1 | O=CC1COC2CC2C1 | true | CCC1CCC2CC2C1 | C1COC2CC2C1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
9,376 | 2.7464 | 1.69072 | 1.15779 | 3.1141 | 65.41 | -0.2615 | 0.0144 | 0.2758 | 1,044.7043 | 0.140227 | -400.997799 | -400.988621 | -400.987676 | -401.032018 | 32.096 | CC(OCCO)C#N | CC(C#N)OCCO | false | CCCCC(C)CC | 115.132 | 28.1128 | -0.09262 | 3 | 1 | |
76,206 | 2.257 | 1.35593 | 1.22559 | 2.6022 | 81.48 | -0.2405 | 0.0595 | 0.2999 | 1,210.1014 | 0.202321 | -425.430372 | -425.419724 | -425.41878 | -425.464769 | 40.987 | CC1(C)CC(C)(O)C1O | CC1(C)CC(C)(O)C1O | true | CC1C(C)(C)CC1(C)C | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
27,889 | 1.97779 | 1.81233 | 0.95688 | 0.6037 | 78.96 | -0.2486 | -0.0208 | 0.2278 | 1,209.3932 | 0.136269 | -418.099435 | -418.090748 | -418.089804 | -418.133705 | 31.43 | CC1=CC(O)=NC(C)=N1 | Cc1cc(O)nc(C)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 124.143 | 33.1708 | 0.79904 | 3 | 1 |
37,383 | 2.90686 | 2.0567 | 1.85858 | 1.0824 | 72.41 | -0.223 | 0.072 | 0.295 | 834.245 | 0.152671 | -401.918949 | -401.913135 | -401.912191 | -401.948696 | 25.862 | C1C2C3OC1C1NC1C23 | C1C2OC3C1C3C1NC21 | false | C1C2C3CC4C(C3)C4C12 | C1C2OC3C1C3C1NC21 | 123.155 | 30.9697 | -0.2561 | 2 | 1 |
9,625 | 3.34245 | 1.24261 | 1.09458 | 3.4055 | 77.34 | -0.2423 | -0.0161 | 0.2263 | 1,175.0779 | 0.175001 | -349.013819 | -349.004617 | -349.003673 | -349.04758 | 33.714 | CCC1(C)CC1C=O | CCC1(C)CC1C=O | true | CCC1CC1(C)CC | C1CC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
61,468 | 3.97732 | 0.83132 | 0.74338 | 6.4493 | 75.68 | -0.2452 | 0.0321 | 0.2773 | 1,530.4397 | 0.17176 | -440.308122 | -440.299016 | -440.298072 | -440.342558 | 34.23 | [NH3+]C(CC([O-])=O)C1CC1 | [NH3+]C(CC(=O)[O-])C1CC1 | false | CC(C)CC(C)C1CC1 | C1CC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
73,547 | 2.56657 | 1.9376 | 1.5996 | 1.4838 | 74.6 | -0.2294 | 0.0693 | 0.2987 | 927.0801 | 0.160502 | -422.949666 | -422.94231 | -422.941366 | -422.981203 | 30.341 | OC12CCOC11CC2C1 | OC12CCOC13CC2C3 | false | CC12CCCC13CC2C3 | C1CC2C3CC2(C3)O1 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
21,972 | 5.36001 | 1.65675 | 1.26557 | 6.3043 | 60.8 | -0.2448 | -0.0631 | 0.1817 | 863.5924 | 0.085739 | -414.617625 | -414.611411 | -414.610467 | -414.648341 | 22.942 | O=N(=O)C1=CNC=C1 | O=[N+]([O-])c1cc[nH]c1 | false | CC(C)C1CCCC1 | c1cc[nH]c1 | 112.088 | 27.4471 | 0.9229 | 2 | 1 |
37,007 | 3.13424 | 1.14439 | 1.14178 | 1.9419 | 82.93 | -0.2394 | 0.0708 | 0.3101 | 1,214.4229 | 0.182726 | -387.03786 | -387.029412 | -387.028468 | -387.071413 | 32.261 | C1C2(CCC2)C11COC1 | C1CC2(C1)CC21COC1 | false | C1CC2(C1)CC21CCC1 | C1CC2(C1)CC21COC1 | 124.183 | 34.153 | 1.577 | 1 | 0 |
121,729 | 6.48399 | 0.52074 | 0.49147 | 3.2589 | 84.98 | -0.2416 | -0.0074 | 0.2342 | 2,332.0345 | 0.201604 | -425.443467 | -425.431837 | -425.430893 | -425.482487 | 39.43 | CCCC(=O)COCC | CCCC(=O)COCC | true | CCCCC(C)CCC | 130.187 | 36.408 | 1.3921 | 2 | 0 | |
91,950 | 2.37388 | 1.71824 | 1.36988 | 1.8929 | 77.65 | -0.2433 | 0.07 | 0.3133 | 1,038.3028 | 0.172352 | -403.117114 | -403.109196 | -403.108252 | -403.149174 | 31.686 | CC1CC2OC2C11CN1 | CC1CC2OC2C12CN2 | false | CC1CC2CC2C12CC2 | C1CC2(CN2)C2OC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
61,342 | 3.44822 | 0.83295 | 0.72973 | 1.7247 | 71.39 | -0.3162 | -0.1056 | 0.2106 | 1,479.0288 | 0.110406 | -416.844443 | -416.83495 | -416.834006 | -416.879874 | 32.33 | CC(CC(=O)C#N)C#N | CC(C#N)CC(=O)C#N | false | CCC(C)CC(C)CC | 122.127 | 30.014 | 0.62886 | 3 | 0 | |
25,178 | 3.15478 | 1.50778 | 1.02019 | 4.3018 | 79.8 | -0.2308 | -0.0742 | 0.1567 | 1,070.3793 | 0.089058 | -419.452554 | -419.445199 | -419.444254 | -419.484505 | 27.802 | O=C1OC=CC=C1C#C | C#Cc1cccoc1=O | false | CCC1CCCCC1C | O=c1cccco1 | 120.107 | 32.913 | 0.6211 | 2 | 0 |
87,670 | 3.37083 | 1.26645 | 1.04325 | 5.7409 | 74.39 | -0.2309 | -0.0294 | 0.2016 | 1,129.8467 | 0.124713 | -437.908177 | -437.900385 | -437.899441 | -437.940359 | 30.349 | OC1CC11NC(=O)C=C1 | O=C1C=CC2(CC2O)N1 | false | CC1CCC2(C1)CC2C | O=C1C=CC2(CC2)N1 | 125.127 | 30.6375 | -0.8242 | 2 | 2 |
74,843 | 2.17922 | 1.67595 | 1.31343 | 0.2128 | 90.89 | -0.2162 | 0.0294 | 0.2455 | 1,133.6429 | 0.205307 | -351.168625 | -351.159359 | -351.158415 | -351.201638 | 36.939 | CC1=CC2CC2C1(C)C | CC1=CC2CC2C1(C)C | true | CC1CC2CC2C1(C)C | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
19,199 | 3.32189 | 2.08165 | 1.73018 | 1.8534 | 59.23 | -0.24 | 0.0555 | 0.2955 | 793.6491 | 0.131778 | -420.839468 | -420.832757 | -420.831813 | -420.869905 | 26.934 | OC1C2COC1C2O | OC1C2COC1C2O | true | CC1C2CCC1C2C | C1OC2CC1C2 | 116.116 | 25.2436 | -1.2632 | 3 | 2 |
99,415 | 1.73749 | 1.44947 | 1.27888 | 4.2738 | 75.5 | -0.309 | -0.0167 | 0.2923 | 1,133.8984 | 0.109747 | -379.648071 | -379.638397 | -379.637452 | -379.682538 | 34.064 | CCC(C#C)(C#N)C#N | C#CC(C#N)(C#N)CC | false | CCC(CC)(CC)CC | 118.139 | 32.783 | 1.06316 | 2 | 0 | |
74,070 | 3.55521 | 1.20655 | 0.90642 | 7.792 | 78.26 | -0.2257 | -0.0153 | 0.2104 | 1,223.9232 | 0.125521 | -434.113015 | -434.104557 | -434.103612 | -434.14626 | 31.156 | NC1=CC(=O)N(C1)C=N | N=CN1CC(N)=CC1=O | false | CCC1CC(C)CC1C | O=C1C=CCN1 | 125.131 | 32.7671 | -0.72173 | 3 | 2 |
47,793 | 2.48579 | 1.7629 | 1.21325 | 2.3966 | 74.12 | -0.2404 | 0.0119 | 0.2522 | 1,037.5686 | 0.149615 | -439.066735 | -439.059173 | -439.058229 | -439.098911 | 29.702 | N=C1OCCOC2CC12 | N=C1OCCOC2CC12 | true | CC1CCCCC2CC12 | N=C1OCCOC2CC12 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
48,747 | 2.73874 | 1.71397 | 1.20277 | 3.4495 | 68.94 | -0.2509 | -0.0692 | 0.1817 | 981.098 | 0.100609 | -436.689873 | -436.682535 | -436.681591 | -436.721902 | 27.179 | O=CC12CN1C=CC2=O | O=CC12CN1C=CC2=O | true | CCC12CC1CCC2C | O=C1C=CN2CC12 | 123.111 | 29.648 | -0.6639 | 3 | 0 |
128,233 | 2.1984 | 1.45122 | 0.93038 | 1.3142 | 79.27 | -0.1871 | 0.0389 | 0.2259 | 1,286.6496 | 0.160892 | -415.385554 | -415.375962 | -415.375018 | -415.420838 | 34.325 | CNC1=CNN=C1NC | CNc1c[nH]nc1NC | false | CCC1CCCC1CC | c1cn[nH]c1 | 126.163 | 37.6811 | 0.4931 | 3 | 3 |
34,250 | 4.10996 | 1.32746 | 1.20208 | 1.8664 | 83.05 | -0.2371 | 0.0336 | 0.2708 | 1,068.2774 | 0.149022 | -364.746063 | -364.738799 | -364.737854 | -364.777452 | 29.713 | C#CC12CC3CCN1C23 | C#CC12CC3CCN1C32 | false | CCC12CC3CCC1C32 | C1CN2C3CC1C32 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
23,027 | 2.65059 | 0.96349 | 0.90235 | 0.9671 | 83.47 | -0.2249 | -0.0019 | 0.223 | 1,447.6238 | 0.179956 | -420.339967 | -420.329522 | -420.328577 | -420.376379 | 37.466 | CCN1CC1C(C)=NO | CCN1CC1C(C)=NO | true | CCC(C)C1CC1CC | C1CN1 | 128.175 | 35.9305 | 0.5406 | 3 | 1 |
83,460 | 3.01121 | 1.11075 | 0.95105 | 4.001 | 76.86 | -0.2617 | 0.0054 | 0.2671 | 1,286.9212 | 0.158022 | -423.019696 | -423.010822 | -423.009878 | -423.053656 | 32.697 | CC1C2CCC12OC=O | CC1C2CCC12OC=O | true | CCCC12CCC1C2C | C1CC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
30,551 | 6.5568 | 0.7957 | 0.72688 | 14.1129 | 98.54 | -0.133 | -0.0621 | 0.0709 | 1,468.7271 | 0.111447 | -453.928728 | -453.920178 | -453.919233 | -453.96192 | 32.179 | NC=[NH+]C1=COC([O-])=C1 | NC=[NH+]c1coc([O-])c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.115 | 29.0281 | -1.9477 | 2 | 2 |
51,436 | 3.08085 | 1.21729 | 0.98087 | 3.2809 | 72.12 | -0.2422 | -0.0313 | 0.2109 | 1,195.0342 | 0.123626 | -437.863565 | -437.855346 | -437.854402 | -437.897452 | 29.526 | N=COC1C2CC2C1=O | N=COC1C(=O)C2CC21 | false | CCCC1C(C)C2CC12 | O=C1CC2CC12 | 125.127 | 30.2607 | 0.19747 | 3 | 1 |
107,250 | 2.4572 | 1.56876 | 1.18952 | 1.8927 | 81.72 | -0.2206 | 0.069 | 0.2896 | 1,143.8912 | 0.180627 | -387.026959 | -387.017935 | -387.016991 | -387.060405 | 34.976 | CCC12OC1C1CC21C | CCC12OC1C1CC12C | false | CCC12CC1C1CC12C | C1C2C1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
86,097 | 2.70302 | 1.36036 | 1.03317 | 4.3096 | 73.71 | -0.2689 | 0.0005 | 0.2694 | 1,176.902 | 0.135619 | -418.051135 | -418.042236 | -418.041292 | -418.085481 | 31.76 | CC1OC(C)=NC1C#N | CC1=NC(C#N)C(C)O1 | false | CCC1CC(C)CC1C | C1=NCCO1 | 124.143 | 33.057 | 0.71568 | 3 | 0 |
89,737 | 2.423 | 1.42461 | 1.20797 | 2.0369 | 78.61 | -0.2491 | 0.0686 | 0.3177 | 1,155.912 | 0.179754 | -424.20184 | -424.192138 | -424.191194 | -424.235647 | 37.026 | CC1CC2(CO2)C1(C)O | CC1CC2(CO2)C1(C)O | true | CC1CC2(CC2)C1(C)C | C1CC2(C1)CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
133,692 | 2.60612 | 1.14569 | 0.95669 | 3.6403 | 52.54 | -0.2916 | -0.0068 | 0.2849 | 1,188.8427 | 0.094928 | -605.356718 | -605.347693 | -605.346749 | -605.391506 | 31.017 | CC(OC=O)C(F)(F)F | CC(OC=O)C(F)(F)F | true | CCCC(C)C(C)(C)C | 142.076 | 22.666 | 1.1102 | 2 | 0 | |
118,680 | 3.08928 | 0.87423 | 0.82116 | 2.2123 | 75.19 | -0.2329 | 0.0545 | 0.2874 | 1,502.5699 | 0.17938 | -461.336534 | -461.325717 | -461.324773 | -461.372496 | 39.136 | CC1C(O)C1(O)CCO | CC1C(O)C1(O)CCO | true | CCCC1(C)C(C)C1C | C1CC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
27,494 | 2.0237 | 1.8674 | 0.97276 | 3.8817 | 74.12 | -0.2109 | -0.0047 | 0.2063 | 1,130.9442 | 0.115899 | -450.206544 | -450.198747 | -450.197803 | -450.238713 | 30.291 | NC1=CC(=N)NC(=O)N1 | N=c1cc(N)[nH]c(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]c(=O)[nH]1 | 126.119 | 31.6805 | -1.23533 | 3 | 4 |
59,555 | 2.53959 | 1.33763 | 1.03789 | 1.1878 | 78.5 | -0.2322 | 0.0649 | 0.2971 | 1,240.2221 | 0.180186 | -424.187284 | -424.177636 | -424.176692 | -424.221533 | 36.388 | CC(O)C1OC2CC12C | CC(O)C1OC2CC21C | false | CC(C)C1CC2CC21C | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
8,358 | 5.02662 | 1.10314 | 1.0797 | 0.2117 | 83 | -0.285 | 0.091 | 0.376 | 1,232.4435 | 0.201125 | -313.031823 | -313.023609 | -313.022664 | -313.064848 | 31.615 | CCCC12CC(C1)C2 | CCCC12CC(C1)C2 | true | CCCC12CC(C1)C2 | C1C2CC1C2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
10,023 | 3.41222 | 1.0811 | 0.85506 | 3.6374 | 70.28 | -0.2671 | 0.0152 | 0.2823 | 1,311.6789 | 0.116843 | -362.645429 | -362.63605 | -362.635106 | -362.681098 | 31.254 | CC#CC(CO)C#N | CC#CC(C#N)CO | false | CCCC(CC)CC | 109.128 | 29.6388 | 0.14178 | 2 | 1 | |
39,164 | 3.14698 | 1.77689 | 1.29957 | 2.4336 | 77.47 | -0.2227 | 0.0275 | 0.2502 | 981.8336 | 0.152406 | -398.126887 | -398.119982 | -398.119038 | -398.157997 | 27.996 | C1CC23NC2CNC3=N1 | C1CC23NC2CNC3=N1 | true | C1CC2CCC3CC23C1 | C1CC23NC2CNC3=N1 | 123.159 | 34.5764 | -0.8976 | 3 | 2 |
78,525 | 2.32629 | 1.57028 | 1.24649 | 1.8366 | 75.95 | -0.2018 | 0.0738 | 0.2756 | 1,090.5335 | 0.157035 | -422.942059 | -422.933248 | -422.932303 | -422.974693 | 34.862 | CC12C(O)C1C1(O)CC21 | CC12C(O)C1C1(O)CC12 | false | CC1C2C3(C)CC3C12C | C1C2C1C1CC21 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
92,762 | 3.33719 | 1.05422 | 0.89406 | 4.4448 | 74.93 | -0.2494 | -0.0414 | 0.208 | 1,306.118 | 0.148784 | -439.128028 | -439.119448 | -439.118504 | -439.161786 | 32.285 | [NH3+]C1CC=C(C1)C([O-])=O | [NH3+]C1CC=C(C(=O)[O-])C1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 127.143 | 29.0001 | -1.933 | 2 | 1 |
133,362 | 3.23284 | 1.47377 | 1.01229 | 3.9584 | 62.55 | -0.2456 | -0.0701 | 0.1755 | 1,035.8594 | 0.077788 | -510.083983 | -510.076783 | -510.075839 | -510.115812 | 27.122 | NC1=NC(F)=NOC1=N | N=c1onc(F)nc1N | false | CC1CCC(C)C(C)C1 | N=c1cncno1 | 130.082 | 24.5231 | -0.72963 | 5 | 2 |
85,936 | 2.62111 | 1.23373 | 1.07408 | 2.8407 | 73.47 | -0.2466 | 0.0469 | 0.2935 | 1,220.5835 | 0.18164 | -461.374155 | -461.36474 | -461.363796 | -461.407817 | 37.137 | CC1(O)CC(O)C(O)C1 | CC1(O)CC(O)C(O)C1 | true | CC1CC(C)(C)CC1C | C1CCCC1 | 132.159 | 31.8714 | -0.747 | 3 | 3 |
36,975 | 4.83753 | 0.62158 | 0.60557 | 0.1559 | 93.65 | -0.2667 | 0.0898 | 0.3566 | 1,973.0132 | 0.229719 | -352.33758 | -352.327891 | -352.326947 | -352.373258 | 36.564 | C(CC1CCC1)C1CC1 | C1CC(CCC2CC2)C1 | false | C1CC(CCC2CC2)C1 | C1CC(CCC2CC2)C1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
103,005 | 2.09119 | 1.40526 | 1.16772 | 1.0385 | 79.42 | -0.228 | 0.0257 | 0.2536 | 1,183.9696 | 0.155091 | -422.959112 | -422.948717 | -422.947773 | -422.994174 | 37.689 | COC1(C#C)C(C)C1O | C#CC1(OC)C(C)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 126.155 | 33.7438 | 0.0154 | 2 | 1 |
10,236 | 2.35334 | 1.99113 | 1.19855 | 2.48 | 69.49 | -0.2501 | -0.0262 | 0.224 | 991.0232 | 0.102069 | -345.344604 | -345.335485 | -345.334541 | -345.379141 | 31.824 | CC(=O)C(C#C)C#C | C#CC(C#C)C(C)=O | false | CCC(CC)C(C)C | 106.124 | 31.837 | 0.458 | 1 | 0 | |
2,456 | 6.26752 | 2.55039 | 2.12706 | 3.9101 | 53.04 | -0.2336 | 0.0508 | 0.2843 | 610.7757 | 0.104649 | -340.664551 | -340.658986 | -340.658041 | -340.693637 | 21.826 | O=C1NC2CC2N1 | O=C1NC2CC2N1 | true | CC1CC2CC2C1 | O=C1NC2CC2N1 | 98.105 | 23.8604 | -0.5599 | 1 | 2 |
69,265 | 2.78594 | 1.54993 | 1.14904 | 3.9313 | 73.87 | -0.2643 | 0.0003 | 0.2647 | 1,090.3306 | 0.148266 | -439.088043 | -439.07999 | -439.079046 | -439.120582 | 30.93 | CC12CCOC(=N)C1O2 | CC12CCOC(=N)C1O2 | true | CC1CCCC2(C)CC12 | N=C1OCCC2OC12 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
87,185 | 3.44015 | 0.96872 | 0.92164 | 1.8219 | 79.81 | -0.2561 | 0.0182 | 0.2743 | 1,408.774 | 0.178726 | -424.261356 | -424.250775 | -424.249831 | -424.297367 | 37.87 | CC1CC1(C)OC(C)=O | CC(=O)OC1(C)CC1C | false | CC(C)CC1(C)CC1C | C1CC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
110,938 | 2.50306 | 1.28761 | 1.07378 | 1.3304 | 78.92 | -0.2275 | 0.0744 | 0.3019 | 1,253.7681 | 0.181036 | -424.170395 | -424.160985 | -424.160041 | -424.204926 | 34.575 | CCC1OC2C(OC)C12 | CCC1OC2C(OC)C12 | true | CCC1CC2C(CC)C12 | C1OC2CC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
119,326 | 5.23723 | 0.96859 | 0.93682 | 1.6786 | 81.74 | -0.21 | 0.0708 | 0.2808 | 1,341.995 | 0.170489 | -365.895095 | -365.886919 | -365.885975 | -365.928265 | 31.54 | CCCC12C3C4C3N1C24 | CCCC12C3C4C3N1C42 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
114,792 | 3.32444 | 1.13051 | 1.00769 | 0.1221 | 90.56 | -0.2323 | 0.027 | 0.2593 | 1,313.2763 | 0.207596 | -351.165837 | -351.157285 | -351.156341 | -351.199161 | 33.688 | CCC1CC2CC=CC12 | CCC1CC2CC=CC12 | true | CCC1CC2CCCC12 | C1=CC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
29,584 | 2.92488 | 1.45479 | 1.02396 | 1.3073 | 75.4 | -0.1925 | 0.0344 | 0.2269 | 1,137.3379 | 0.13747 | -417.988066 | -417.980033 | -417.979089 | -418.020854 | 30.727 | NC1=COC=C1N1CC1 | Nc1cocc1N1CC1 | false | CC1CCCC1C1CC1 | c1cc(N2CC2)co1 | 124.143 | 35.3334 | 0.6818 | 3 | 1 |
102,760 | 2.69891 | 0.8941 | 0.74597 | 3.8798 | 71.99 | -0.2504 | -0.027 | 0.2234 | 1,525.7162 | 0.156304 | -460.137291 | -460.12725 | -460.126306 | -460.173575 | 34.695 | OCC(CC1CO1)C=O | O=CC(CO)CC1CO1 | false | CCC(CC)CC1CC1 | C1CO1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
41,367 | 2.46849 | 1.8793 | 1.81584 | 1.6004 | 78.69 | -0.2399 | 0.0155 | 0.2554 | 913.9691 | 0.161149 | -385.859078 | -385.852047 | -385.851103 | -385.890229 | 28.967 | C1CC23COC12CC=C3 | C1=CC23CCC2(C1)OC3 | false | C1CC23CCC2(C1)CC3 | C1=CC23CCC2(C1)OC3 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
62,649 | 2.50389 | 1.56383 | 1.42612 | 0.2279 | 89.84 | -0.2732 | 0.0859 | 0.3591 | 1,099.3547 | 0.204582 | -351.096291 | -351.087326 | -351.086382 | -351.128902 | 36.054 | CC1(C)C2C3CC2C13C | CC1(C)C2C3CC2C31C | false | CC1(C)C2C3CC2C31C | C1C2C3CC2C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
69,943 | 3.99356 | 1.38885 | 1.21559 | 1.8111 | 73.95 | -0.2338 | -0.0047 | 0.2291 | 1,024.9915 | 0.136446 | -421.763973 | -421.756659 | -421.755715 | -421.795384 | 29.306 | OC12CC1C1OCC1=C2 | OC12C=C3COC3C1C2 | false | CC12CC3CCC3C1C2 | C1=C2COC2C2CC12 | 124.139 | 30.8798 | 0.0762 | 2 | 1 |
14,183 | 2.7641 | 2.26847 | 2.09829 | 1.7352 | 71.8 | -0.2253 | 0.088 | 0.3134 | 808.1773 | 0.152441 | -347.72824 | -347.7208 | -347.719856 | -347.759309 | 29.244 | CC12CC3C1OC23C | CC12CC3C1OC32C | false | CC12CC3C1CC32C | C1C2C3OC2C13 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
97,479 | 5.66596 | 0.45006 | 0.42797 | 0.1046 | 109.83 | -0.2242 | 0.0016 | 0.2258 | 2,646.1859 | 0.179976 | -349.92909 | -349.917839 | -349.916895 | -349.969071 | 39.086 | CCC#CC#CC(C)C | CCC#CC#CC(C)C | true | CCCCCCC(C)C | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
93,133 | 2.08577 | 1.7896 | 1.27563 | 0.2656 | 89.63 | -0.2326 | 0.0302 | 0.2628 | 1,123.4488 | 0.208331 | -351.152906 | -351.14451 | -351.143566 | -351.185258 | 34.214 | CC1CC=CCC2CC12 | CC1CC=CCC2CC12 | true | CC1CCCCC2CC12 | C1=CCC2CC2CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
86,826 | 4.69366 | 0.78386 | 0.7464 | 2.2612 | 69.22 | -0.2623 | 0.0562 | 0.3185 | 1,521.7505 | 0.146797 | -476.253277 | -476.243954 | -476.243009 | -476.288614 | 34.037 | NC(=O)OC1CC(O)C1 | NC(=O)OC1CC(O)C1 | true | CC(C)CC1CC(C)C1 | C1CCC1 | 131.131 | 29.6972 | -0.395 | 3 | 2 |
108,046 | 3.70088 | 1.37322 | 1.2487 | 0.7953 | 77.94 | -0.2102 | 0.0612 | 0.2714 | 1,087.9796 | 0.17165 | -403.08228 | -403.074519 | -403.073575 | -403.114492 | 30.802 | CCC12CN3CC(O1)C23 | CCC12CN3CC(O1)C32 | false | CCC12CC3CC(C1)C32 | C1C2OC3CN1C23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
126,274 | 2.13199 | 1.57292 | 0.95646 | 3.8809 | 78.19 | -0.257 | -0.0623 | 0.1947 | 1,194.8771 | 0.110959 | -416.762858 | -416.754422 | -416.753478 | -416.796679 | 30.431 | CCC1=C(ON=N1)C#C | C#Cc1onnc1CC | false | CCC1CCCC1CC | c1conn1 | 122.127 | 31.611 | 0.6133 | 3 | 0 |
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