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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
14,536 | 4.48322 | 1.60933 | 1.44782 | 5.2134 | 69.37 | -0.2546 | 0.0238 | 0.2784 | 895.4967 | 0.130967 | -342.749509 | -342.742147 | -342.741203 | -342.780832 | 27.805 | CC1(C#N)C2CCN12 | CC1(C#N)C2CCN21 | false | CCC1(C)C2CCC21 | C1CN2CC12 | 108.144 | 29.129 | 0.35658 | 2 | 0 |
107,715 | 3.36431 | 1.28561 | 1.1126 | 2.3482 | 76.21 | -0.2522 | 0.0718 | 0.324 | 1,132.6221 | 0.158472 | -422.94388 | -422.935485 | -422.934541 | -422.976656 | 32.689 | OCC12CC3(O)C1CC23 | OCC12CC3(O)C1CC32 | false | CCC12CC3(C)C1CC32 | C1C2C3CC2C13 | 126.155 | 30.6826 | -0.2504 | 2 | 2 |
65,994 | 2.24281 | 1.50921 | 1.37512 | 1.0062 | 75.07 | -0.2536 | -0.0315 | 0.2221 | 1,078.7588 | 0.157001 | -423.01298 | -423.003942 | -423.002997 | -423.046897 | 33.471 | CC1(OCC1=O)C1CC1 | CC1(C2CC2)OCC1=O | false | CC1CCC1(C)C1CC1 | O=C1COC1C1CC1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
31,427 | 3.06487 | 1.44274 | 0.98706 | 1.0271 | 72.12 | -0.2303 | -0.0404 | 0.1899 | 1,134.4284 | 0.115589 | -450.177624 | -450.169981 | -450.169037 | -450.210052 | 28.074 | COC1=NC(=N)NC=N1 | COc1nc[nH]c(=N)n1 | false | CCC1CCCC(C)C1 | N=c1ncnc[nH]1 | 126.119 | 28.7894 | -0.70723 | 4 | 2 |
114,164 | 5.16977 | 0.90597 | 0.83834 | 4.6392 | 71.08 | -0.2785 | -0.0043 | 0.2742 | 1,329.3954 | 0.123298 | -437.84732 | -437.838845 | -437.837901 | -437.880822 | 30.805 | OCC1CC2(OC12)C#N | N#CC12CC(CO)C1O2 | false | CCC1CC2(CC)CC12 | C1CC2OC12 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
16,632 | 3.23797 | 2.24107 | 1.4917 | 3.5675 | 68.74 | -0.2274 | 0.0317 | 0.2591 | 859.5647 | 0.143697 | -363.896429 | -363.88917 | -363.888226 | -363.927873 | 27.474 | CN1C2CC2CC1=O | CN1C(=O)CC2CC21 | false | CC1CC2CC2C1C | O=C1CC2CC2N1 | 111.144 | 29.282 | 0.237 | 1 | 0 |
58,094 | 2.16422 | 1.30735 | 1.17645 | 2.4559 | 77.9 | -0.2384 | 0.0348 | 0.2732 | 1,217.2829 | 0.190781 | -441.527101 | -441.515641 | -441.514697 | -441.563615 | 41.936 | CC(O)C(C)(C)C(N)=O | CC(O)C(C)(C)C(N)=O | true | CC(C)C(C)(C)C(C)C | 131.175 | 34.6562 | -0.1213 | 2 | 2 | |
2,623 | 15.76239 | 0.86651 | 0.84311 | 2.2464 | 59.31 | -0.2734 | -0.0722 | 0.2012 | 1,229.3295 | 0.074984 | -343.235457 | -343.227698 | -343.226754 | -343.269283 | 24.12 | O=CCC#CC=O | O=CC#CCC=O | false | CCCCCCC | 96.085 | 24.521 | -0.2223 | 2 | 0 | |
28,536 | 3.26784 | 1.43339 | 0.99667 | 3.3153 | 68.67 | -0.2079 | -0.0132 | 0.1947 | 1,090.279 | 0.102924 | -470.079511 | -470.07177 | -470.070826 | -470.111359 | 29.904 | NC1=NC(O)=NC=C1O | Nc1nc(O)ncc1O | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 127.103 | 29.774 | -0.53 | 5 | 3 |
98,738 | 2.97837 | 0.94945 | 0.84719 | 5.0702 | 76.22 | -0.2371 | -0.0185 | 0.2187 | 1,419.571 | 0.146346 | -439.117648 | -439.107966 | -439.107021 | -439.153332 | 33.782 | CNC(=O)C1CC1C=O | CNC(=O)C1CC1C=O | true | CCC(C)C1CC1CC | C1CC1 | 127.143 | 31.7277 | -0.4326 | 2 | 1 |
33,330 | 3.20278 | 0.87388 | 0.71599 | 3.3705 | 82.49 | -0.2639 | -0.0513 | 0.2125 | 1,467.06 | 0.075019 | -398.270029 | -398.261592 | -398.260648 | -398.303966 | 29.759 | C#CC#CC1OC1C#N | C#CC#CC1OC1C#N | true | CCCCC1CC1CC | C1CO1 | 117.107 | 30.883 | -0.08602 | 2 | 0 |
42,252 | 2.89905 | 1.1351 | 1.01556 | 3.7029 | 73.17 | -0.2693 | -0.0748 | 0.1945 | 1,180.4743 | 0.084897 | -419.331589 | -419.322804 | -419.32186 | -419.365909 | 31.114 | O=C(C#C)C1OC1C#C | C#CC(=O)C1OC1C#C | false | CCC(C)C1CC1CC | C1CO1 | 120.107 | 31.334 | -0.4107 | 2 | 0 |
125,449 | 7.06866 | 0.83092 | 0.75559 | 2.5854 | 74.91 | -0.2303 | -0.0164 | 0.2139 | 1,458.4684 | 0.112701 | -450.148323 | -450.139597 | -450.138653 | -450.182433 | 30.377 | CC1=NC(N=CN)=NO1 | Cc1nc(N=CN)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 126.119 | 31.3744 | -0.00348 | 4 | 1 |
7,812 | 3.22414 | 1.74906 | 1.22008 | 2.9537 | 64.67 | -0.2184 | -0.0181 | 0.2004 | 966.0194 | 0.143446 | -401.013582 | -401.00596 | -401.005016 | -401.045533 | 28.867 | OC1CNCC(=O)C1 | O=C1CNCC(O)C1 | false | CC1CCCC(C)C1 | O=C1CCCNC1 | 115.132 | 28.5005 | -1.0903 | 3 | 2 |
13,472 | 3.43891 | 1.95145 | 1.26772 | 0.5572 | 65.4 | -0.2354 | -0.0047 | 0.2306 | 913.7218 | 0.12033 | -396.02195 | -396.014377 | -396.013433 | -396.053913 | 27.959 | NC(=N)N1CCC1=O | N=C(N)N1CCC1=O | false | CC(C)C1CCC1C | O=C1CCN1 | 113.12 | 28.2441 | -0.88783 | 2 | 2 |
112,229 | 2.02758 | 1.51952 | 0.98509 | 6.1799 | 71.25 | -0.2687 | -0.046 | 0.2227 | 1,196.8365 | 0.122066 | -437.887609 | -437.878646 | -437.877702 | -437.922143 | 31.494 | COC1CC(=O)C1C#N | COC1CC(=O)C1C#N | true | CCC1CC(C)C1CC | O=C1CCC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
85,653 | 2.14183 | 1.72594 | 1.20261 | 4.0824 | 61.92 | -0.3014 | -0.0296 | 0.2718 | 1,029.3471 | 0.100219 | -473.867917 | -473.859859 | -473.858914 | -473.901276 | 28.564 | CC1OC(C#N)C(=O)O1 | CC1OC(=O)C(C#N)O1 | false | CCC1CC(C)CC1C | O=C1COCO1 | 127.099 | 26.04 | -0.20202 | 4 | 0 |
79,243 | 2.38662 | 1.63325 | 1.39912 | 1.6992 | 74.74 | -0.2262 | 0.0626 | 0.2888 | 1,032.9049 | 0.157791 | -422.968023 | -422.959312 | -422.958368 | -423.000727 | 33.991 | CC1C2C3CC1(O)C23O | CC1C2C3CC1(O)C32O | false | CC1C2C3CC1(C)C32C | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
72,011 | 2.53627 | 1.98573 | 1.46483 | 3.4007 | 71.66 | -0.2258 | -0.0169 | 0.2089 | 929.3084 | 0.13639 | -421.796564 | -421.789453 | -421.788509 | -421.827866 | 28.549 | CC12CC3OC1C(=O)C23 | CC12CC3OC1C(=O)C32 | false | CC1C2CC3CC2(C)C31 | O=C1C2OC3CC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
39,642 | 4.42566 | 0.93395 | 0.87856 | 2.0647 | 78.45 | -0.2319 | 0.0097 | 0.2416 | 1,354.2191 | 0.160136 | -422.999013 | -422.990663 | -422.989719 | -423.033514 | 29.846 | C1OCC1C1=CCOC1 | C1=C(C2COC2)COC1 | false | C1CCC(C2CCC2)C1 | C1=C(C2COC2)COC1 | 126.155 | 33.211 | 0.5894 | 2 | 0 |
49,128 | 2.81983 | 1.37727 | 0.92532 | 1.1445 | 66.63 | -0.2821 | -0.1297 | 0.1524 | 1,131.8022 | 0.077411 | -472.683341 | -472.675989 | -472.675045 | -472.715723 | 26.167 | N=C1OC(=O)C=C1C=O | N=C1OC(=O)C=C1C=O | true | CCC1CC(C)CC1C | N=C1C=CC(=O)O1 | 125.083 | 27.9657 | -0.35423 | 4 | 1 |
80,993 | 2.66455 | 1.52137 | 1.20244 | 4.0256 | 79.2 | -0.235 | 0.0253 | 0.2603 | 1,106.324 | 0.17159 | -403.171335 | -403.162963 | -403.162019 | -403.203614 | 33.372 | CC1C2CC1(C)NC2=O | CC1C2CC1(C)NC2=O | true | CC1CC2(C)CC1C2C | O=C1NC2CC1C2 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
97,238 | 2.9856 | 1.44579 | 1.01231 | 4.2526 | 74.3 | -0.2303 | -0.0448 | 0.1855 | 1,154.6981 | 0.136948 | -455.17611 | -455.167654 | -455.16671 | -455.209625 | 30.911 | CN=C1NCCOC1=O | CN=C1NCCOC1=O | true | CCC1CCCCC1C | N=C1NCCOC1=O | 128.131 | 32.3207 | -0.8389 | 3 | 1 |
52,638 | 2.69675 | 0.68756 | 0.56454 | 4.2094 | 89.76 | -0.2668 | -0.046 | 0.2208 | 1,881.6917 | 0.110973 | -379.619413 | -379.609195 | -379.608251 | -379.657095 | 34.122 | CC#CC(N)C#CC#N | CC#CC(N)C#CC#N | true | CCCCC(C)CCC | 118.139 | 34.8144 | -0.13602 | 2 | 1 | |
991 | 3.92426 | 3.15025 | 1.75905 | 1.2377 | 59.91 | -0.1708 | 0.064 | 0.2348 | 684.8792 | 0.115587 | -320.776316 | -320.769025 | -320.768081 | -320.807481 | 26.767 | NC1=CNC=C1N | Nc1c[nH]cc1N | false | CC1CCCC1C | c1cc[nH]c1 | 97.121 | 29.6175 | 0.1791 | 2 | 3 |
71,529 | 2.59736 | 1.57452 | 1.44089 | 3.2319 | 70.62 | -0.2601 | -0.0191 | 0.241 | 968.4238 | 0.111832 | -416.705533 | -416.698018 | -416.697074 | -416.737464 | 28.673 | CC12NC3C1OC23C#N | CC12NC3C1OC32C#N | false | CCC12CC3C1CC32C | N1C2C3OC2C13 | 122.127 | 28.5457 | -0.60832 | 3 | 1 |
115,386 | 3.22195 | 1.07377 | 0.95803 | 1.5032 | 82.03 | -0.2541 | 0.0844 | 0.3385 | 1,373.3287 | 0.206055 | -425.446124 | -425.436672 | -425.435728 | -425.480255 | 35.868 | CCC1OCC(C)CO1 | CCC1OCC(C)CO1 | true | CCC1CCC(C)CC1 | C1COCOC1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
70,849 | 3.09089 | 1.7924 | 1.43597 | 1.9029 | 70.41 | -0.2212 | 0.0717 | 0.2929 | 917.4922 | 0.135648 | -421.744426 | -421.737345 | -421.736401 | -421.775217 | 29.904 | OC12CC3(O)C4C(C14)C23 | OC12CC3(O)C4C(C41)C23 | false | CC12CC3(C)C4C(C41)C23 | C1C2C3C1C1C2C31 | 124.139 | 28.4766 | -0.6421 | 2 | 2 |
99,597 | 2.22683 | 1.23042 | 0.9979 | 3.4883 | 75.41 | -0.2606 | 0.0259 | 0.2865 | 1,268.2727 | 0.158445 | -419.192259 | -419.182493 | -419.181549 | -419.227189 | 35.412 | CC1(CN1)C(CO)C#N | CC1(C(C#N)CO)CN1 | false | CCC(CC)C1(C)CC1 | C1CN1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
72,728 | 2.66914 | 1.9685 | 1.55149 | 0.3135 | 75.23 | -0.245 | 0.0316 | 0.2767 | 932.3781 | 0.158659 | -422.892545 | -422.885032 | -422.884088 | -422.923843 | 31.027 | CC12OCC11CCC2O1 | CC12OCC13CCC2O3 | false | CC12CCC13CCC2C3 | C1CC23COC2C1O3 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
103,156 | 1.91998 | 1.58617 | 1.17733 | 2.4361 | 71.73 | -0.244 | -0.0323 | 0.2117 | 1,148.6068 | 0.155653 | -460.165581 | -460.155493 | -460.154549 | -460.200368 | 36.739 | CCC1(O)C(O)CC1=O | CCC1(O)C(=O)CC1O | false | CCC1(C)C(C)CC1C | O=C1CCC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
87,061 | 2.26957 | 1.48342 | 1.15397 | 2.5867 | 77.12 | -0.2499 | 0.0086 | 0.2585 | 1,132.3784 | 0.147705 | -398.08116 | -398.072299 | -398.071355 | -398.114775 | 32.546 | CN1CC1(C#N)C1CN1 | CN1CC1(C#N)C1CN1 | true | CCC1(C2CC2)CC1C | C1NC1C1CN1 | 123.159 | 32.7647 | -0.83402 | 3 | 1 |
85,652 | 2.09369 | 1.76338 | 1.21036 | 4.119 | 66.61 | -0.2898 | -0.0125 | 0.2774 | 1,041.6137 | 0.112412 | -453.967952 | -453.959753 | -453.958809 | -454.001331 | 29.526 | CC1OC(C#N)C(=N)O1 | CC1OC(=N)C(C#N)O1 | false | CCC1CC(C)CC1C | N=C1COCO1 | 126.115 | 28.7597 | 0.24865 | 4 | 1 |
7,382 | 3.37697 | 1.35845 | 1.02682 | 4.2292 | 61.74 | -0.2581 | 0.0228 | 0.281 | 1,128.6775 | 0.140996 | -438.160511 | -438.151487 | -438.150543 | -438.194463 | 32.139 | COCC(O)C(N)=O | COCC(O)C(N)=O | true | CCCC(C)C(C)C | 119.12 | 27.0772 | -1.521 | 3 | 2 | |
12,237 | 3.30895 | 1.55981 | 1.18176 | 3.0118 | 60.68 | -0.2752 | 0.0038 | 0.279 | 1,006.2062 | 0.129834 | -420.902044 | -420.893898 | -420.892954 | -420.934955 | 29.073 | CC1C(CO)OC1=O | CC1C(=O)OC1CO | false | CCC1CC(C)C1C | O=C1CCO1 | 116.116 | 26.1298 | -0.4598 | 3 | 1 |
119,608 | 4.04751 | 0.92838 | 0.85301 | 1.0669 | 78.31 | -0.2263 | 0.0875 | 0.3139 | 1,445.1206 | 0.182059 | -424.209513 | -424.200502 | -424.199558 | -424.243644 | 33.77 | CCCC12CC1OCO2 | CCCC12CC1OCO2 | true | CCCC12CCCC1C2 | C1OC2CC2O1 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
92,720 | 2.28658 | 1.61369 | 1.05203 | 2.9866 | 79.29 | -0.2391 | -0.0138 | 0.2253 | 1,169.222 | 0.159416 | -419.263491 | -419.254467 | -419.253523 | -419.29738 | 32.981 | CC1CN=C(C)N1C=O | CC1=NCC(C)N1C=O | false | CCC1C(C)CCC1C | C1=NCCN1 | 126.159 | 35.341 | 0.2653 | 2 | 0 |
54,093 | 2.72212 | 1.43271 | 1.29503 | 2.1728 | 75.26 | -0.2376 | -0.0189 | 0.2187 | 1,075.8422 | 0.156415 | -422.972407 | -422.963447 | -422.962502 | -423.006356 | 33.472 | CC(=O)C1(C)C2CC1O2 | CC(=O)C1(C)C2CC1O2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
36,187 | 3.83594 | 1.1193 | 1.10554 | 4.1771 | 79.22 | -0.2618 | 0.0355 | 0.2973 | 1,160.3141 | 0.14908 | -364.778719 | -364.771205 | -364.77026 | -364.811224 | 29.303 | N#CCC12CC3CC1C23 | N#CCC12CC3CC1C32 | false | CCCC12CC3CC1C32 | C1C2CC3C1C23 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
63,601 | 4.33971 | 0.66638 | 0.64079 | 4.766 | 92.96 | -0.2571 | -0.0537 | 0.2034 | 1,783.0844 | 0.156278 | -385.869185 | -385.859081 | -385.858136 | -385.904956 | 35.835 | CC1(C)CC1C#CC=O | CC1(C)CC1C#CC=O | true | CCCCC1CC1(C)C | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
18,084 | 5.00598 | 1.1402 | 1.11429 | 2.0313 | 71.84 | -0.228 | 0.0776 | 0.3055 | 1,155.6346 | 0.165702 | -364.99413 | -364.986023 | -364.985079 | -365.027409 | 29.472 | COCC1C2CCN12 | COCC1C2CCN21 | false | CCCC1C2CCC12 | C1CN2CC12 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
68,312 | 3.19149 | 1.31831 | 1.16772 | 1.4868 | 72.4 | -0.2459 | 0.0667 | 0.3126 | 1,100.6854 | 0.147817 | -438.973098 | -438.96523 | -438.964286 | -439.005742 | 30.399 | OC12CN(C1)C2C1CO1 | OC12CN(C1)C2C1CO1 | true | CC12CC(C1)C2C1CC1 | C1OC1C1C2CN1C2 | 127.143 | 30.0508 | -1.1859 | 3 | 1 |
118,113 | 3.45458 | 0.73596 | 0.66482 | 0.342 | 82.69 | -0.2555 | 0.0731 | 0.3286 | 1,762.7923 | 0.20351 | -425.407314 | -425.396237 | -425.395293 | -425.444128 | 39.783 | CC1CC1C(O)CCO | CC1CC1C(O)CCO | true | CCCC(C)C1CC1C | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
26,167 | 2.55748 | 1.31956 | 1.06016 | 0.8036 | 82.78 | -0.2097 | 0.0248 | 0.2345 | 1,234.3691 | 0.169939 | -403.166592 | -403.157079 | -403.156135 | -403.201566 | 34.705 | CN(C)C1=C(C)OC=C1 | Cc1occc1N(C)C | false | CC(C)C1CCCC1C | c1ccoc1 | 125.171 | 37.772 | 1.65402 | 2 | 0 |
31,969 | 2.91094 | 1.11167 | 0.8495 | 2.8228 | 78.16 | -0.1807 | 0.0277 | 0.2084 | 1,361.2866 | 0.14755 | -439.100318 | -439.090955 | -439.090011 | -439.135499 | 33.397 | CNC1=CC=C(CO)O1 | CNc1ccc(CO)o1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 127.143 | 34.1775 | 0.8136 | 3 | 2 |
62,175 | 6.10982 | 0.60797 | 0.57627 | 1.7023 | 67.67 | -0.2571 | -0.0317 | 0.2253 | 1,808.4469 | 0.132144 | -496.121937 | -496.1118 | -496.110856 | -496.159264 | 33.784 | OC(COC=O)CC=O | O=CCC(O)COC=O | false | CCCCC(C)CCC | 132.115 | 28.7038 | -0.8907 | 4 | 1 | |
111,476 | 2.65182 | 1.61287 | 1.1243 | 2.1703 | 73.18 | -0.2466 | 0.0133 | 0.26 | 1,096.0946 | 0.148018 | -439.070714 | -439.062545 | -439.061601 | -439.10381 | 30.771 | COC1C2CC2OC1=N | COC1C(=N)OC2CC21 | false | CCC1C(C)CC2CC21 | N=C1CC2CC2O1 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
38,483 | 3.39455 | 1.72129 | 1.59398 | 1.2735 | 69.64 | -0.2249 | 0.054 | 0.2789 | 885.0257 | 0.137448 | -421.751609 | -421.745153 | -421.744208 | -421.782033 | 27.021 | C1C23CC4OC4C12CO3 | C1C2OC2C23COC12C3 | false | C1C2CC34CCC3(C4)C12 | C1C2OC2C23COC12C3 | 124.139 | 29.011 | 0.3166 | 2 | 0 |
68,419 | 2.61294 | 1.87032 | 1.43015 | 2.0172 | 70.85 | -0.2275 | 0.0594 | 0.2869 | 950.3558 | 0.148566 | -439.019336 | -439.011952 | -439.011007 | -439.050737 | 30.039 | OC12CN(C1)CC21CO1 | OC12CN(C1)CC21CO1 | true | CC12CC(C1)CC21CC1 | C1C2CN1CC21CO1 | 127.143 | 30.0728 | -1.1843 | 3 | 1 |
100,592 | 2.19545 | 1.08276 | 0.79046 | 1.3781 | 74.01 | -0.2633 | -0.0558 | 0.2075 | 1,452.3403 | 0.155411 | -460.19164 | -460.18126 | -460.180316 | -460.228486 | 36.039 | CCC(O)C(=O)CC=O | CCC(O)C(=O)CC=O | true | CCCC(C)C(C)CC | 130.143 | 31.9858 | -0.0846 | 3 | 1 | |
79,472 | 2.55822 | 1.87395 | 1.48916 | 1.1663 | 66.21 | -0.2263 | 0.0695 | 0.2958 | 918.7759 | 0.136657 | -458.91012 | -458.90295 | -458.902006 | -458.941215 | 29.457 | OC1C2C3CC1(O)C2O3 | OC1C2C3CC1(O)C2O3 | true | CC1C2C3CC2C1(C)C3 | C1C2CC3C1OC23 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
90,993 | 2.73245 | 1.91242 | 1.38398 | 2.3899 | 71.24 | -0.2256 | 0.0589 | 0.2845 | 948.2888 | 0.148774 | -439.018857 | -439.011469 | -439.010524 | -439.050234 | 30.211 | OC1CN2C3CC2C13O | OC1CN2C3CC2C13O | true | CC1CC2C3CC2C13C | C1CN2C3CC2C13 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
38,882 | 2.82391 | 2.20208 | 1.94871 | 1.9012 | 64.72 | -0.2429 | 0.0817 | 0.3246 | 795.5393 | 0.140534 | -458.953197 | -458.947638 | -458.946693 | -458.982816 | 24.451 | C1C2OC3OC2COC13 | C1OC2CC3OC2OC13 | false | C1CC2CC3CC2CC13 | C1OC2CC3OC2OC13 | 128.127 | 27.891 | -0.101 | 3 | 0 |
25,305 | 3.28994 | 1.40706 | 0.98555 | 1.5382 | 66.93 | -0.254 | -0.1149 | 0.1391 | 1,088.301 | 0.089857 | -452.797474 | -452.790057 | -452.789113 | -452.830238 | 26.204 | O=CC(=O)N1C=CN=C1 | O=CC(=O)n1ccnc1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 124.099 | 28.9175 | -0.2778 | 4 | 0 |
92,494 | 2.46432 | 1.51488 | 1.32617 | 1.4013 | 84.27 | -0.2359 | 0.0789 | 0.3148 | 1,130.002 | 0.206287 | -388.29986 | -388.290973 | -388.290029 | -388.333031 | 35.156 | CC1CC2(C)CCC2O1 | CC1CC2(C)CCC2O1 | true | CC1CC2CCC2(C)C1 | C1CC2CCC2O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
79,171 | 2.88146 | 1.91724 | 1.41384 | 4.7381 | 71.71 | -0.222 | 0.0279 | 0.2498 | 933.9726 | 0.137877 | -417.986021 | -417.978767 | -417.977822 | -418.017806 | 27.972 | CN1C2C3CN(C23)C1=O | CN1C(=O)N2CC3C1C32 | false | CC1C(C)C2C3CC1C32 | O=C1NC2C3CN1C32 | 124.143 | 30.931 | -0.2656 | 1 | 0 |
5,148 | 6.36414 | 1.32287 | 1.10256 | 0.961 | 63.44 | -0.2452 | 0.0017 | 0.2469 | 994.4071 | 0.09571 | -361.457954 | -361.451 | -361.450056 | -361.48972 | 25.207 | C#CCC1=COC=N1 | C#CCc1cocn1 | false | CCCC1CCCC1 | c1cocn1 | 107.112 | 29.04 | 0.8503 | 2 | 0 |
91,905 | 2.36608 | 1.57648 | 1.04362 | 1.2984 | 85.74 | -0.2263 | 0.019 | 0.2453 | 1,215.3513 | 0.182249 | -387.090973 | -387.0822 | -387.081256 | -387.124079 | 34.183 | CC1OC2CC2C(C)=C1 | CC1=CC(C)OC2CC12 | false | CC1CC(C)C2CC2C1 | C1=CC2CC2OC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
94,381 | 2.99948 | 1.38733 | 1.26704 | 1.9363 | 74.81 | -0.2478 | 0.0747 | 0.3226 | 1,071.5556 | 0.158577 | -422.96558 | -422.957456 | -422.956512 | -422.998296 | 31.653 | OC1CCC11CC2OC12 | OC1CCC12CC1OC12 | false | CC1CCC12CC1CC12 | C1CC2(C1)CC1OC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
121,306 | 3.21452 | 0.93279 | 0.76456 | 2.6211 | 86.2 | -0.2323 | -0.0134 | 0.2189 | 1,576.8622 | 0.205822 | -388.339907 | -388.330218 | -388.329274 | -388.375136 | 36.002 | CCCC1CCCC1=O | CCCC1CCCC1=O | true | CCCC1CCCC1C | O=C1CCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
8,757 | 4.33505 | 1.45126 | 1.09481 | 1.5936 | 58.68 | -0.2937 | -0.0953 | 0.1984 | 974.8437 | 0.082537 | -414.708012 | -414.69991 | -414.698966 | -414.741154 | 26.826 | CN(C=O)C(=O)C#N | CN(C=O)C(=O)C#N | true | CCC(C)C(C)CC | 112.088 | 24.447 | -0.87522 | 3 | 0 | |
41,424 | 3.33758 | 1.94944 | 1.54892 | 1.9758 | 69.95 | -0.2398 | 0.0689 | 0.3088 | 868.5233 | 0.138397 | -421.758239 | -421.752098 | -421.751154 | -421.788427 | 25.916 | C1OC2C3C4COC12C34 | C1OC23COC2C2C1C23 | false | C1CC23CCC2C2C1C23 | C1OC23COC2C2C1C23 | 124.139 | 28.893 | 0.03 | 2 | 0 |
13,608 | 4.61393 | 1.32206 | 1.17825 | 2.5381 | 62.96 | -0.2446 | 0.0026 | 0.2472 | 1,040.0606 | 0.129528 | -420.895193 | -420.887047 | -420.886102 | -420.928081 | 29.334 | COC(=O)C1CC1O | COC(=O)C1CC1O | true | CCC(C)C1CC1C | C1CC1 | 116.116 | 26.1298 | -0.4598 | 3 | 1 |
10,540 | 3.01542 | 1.3992 | 1.07414 | 3.7526 | 69.19 | -0.2978 | 0.0042 | 0.3019 | 1,132.8643 | 0.140692 | -363.858638 | -363.850001 | -363.849056 | -363.892261 | 30.605 | CCCC1(CO1)C#N | CCCC1(C#N)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 111.144 | 29.204 | 1.07908 | 2 | 0 |
22,358 | 2.74798 | 1.12352 | 0.9353 | 0.9801 | 77.75 | -0.2424 | 0.0073 | 0.2497 | 1,304.1369 | 0.170092 | -440.261535 | -440.252199 | -440.251255 | -440.295517 | 35.61 | CC1CC(CC1O)=NO | CC1CC(=NO)CC1O | false | CCC1CC(C)C(C)C1 | N=C1CCCC1 | 129.159 | 33.6263 | 0.6074 | 3 | 2 |
53,210 | 3.26619 | 0.87942 | 0.77791 | 4.0491 | 83.61 | -0.2416 | 0.0315 | 0.2731 | 1,521.3417 | 0.145791 | -401.95079 | -401.940728 | -401.939784 | -401.98776 | 34.122 | CC#CC1CC(=O)N1C | CC#CC1CC(=O)N1C | true | CCCC1CC(C)C1C | O=C1CCN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
51,554 | 2.42424 | 1.45433 | 1.09353 | 3.3024 | 80.22 | -0.2451 | 0.0259 | 0.271 | 1,170.5078 | 0.171217 | -403.148274 | -403.139426 | -403.138482 | -403.182283 | 33.087 | O=CNC1CC11CCC1 | O=CNC1CC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CC2 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
115,629 | 2.15907 | 1.38677 | 1.01015 | 1.0201 | 87.28 | -0.2406 | 0.0818 | 0.3224 | 1,311.5929 | 0.204546 | -388.261816 | -388.251986 | -388.251041 | -388.296527 | 36.775 | COC1CCC11CC1C | COC1CCC12CC2C | false | CCC1CCC12CC2C | C1CC2(C1)CC2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
22,740 | 2.58195 | 1.38393 | 0.99664 | 1.2903 | 69.77 | -0.2574 | -0.029 | 0.2283 | 1,160.9565 | 0.121901 | -474.931758 | -474.923089 | -474.922145 | -474.965425 | 32.054 | ON=C1C(O)CC11CO1 | ON=C1C(O)CC12CO2 | false | CCC1C(C)CC12CC2 | N=C1CCC12CO2 | 129.115 | 28.5283 | -0.6498 | 4 | 2 |
115,070 | 3.02159 | 1.24796 | 0.97915 | 1.5848 | 83.33 | -0.2208 | 0.0264 | 0.2472 | 1,245.7521 | 0.184274 | -387.08775 | -387.07928 | -387.078336 | -387.120743 | 33.24 | OCC1CC=CC2CC12 | OCC1CC=CC2CC21 | false | CCC1CCCC2CC12 | C1=CC2CC2CC1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
105,164 | 2.72424 | 1.13403 | 0.97202 | 2.7606 | 77.42 | -0.2588 | -0.04 | 0.2188 | 1,244.0842 | 0.133388 | -421.786762 | -421.777515 | -421.776571 | -421.82084 | 34.038 | OCC1(CC1C#C)C=O | C#CC1CC1(C=O)CO | false | CCC1CC1(CC)CC | C1CC1 | 124.139 | 32.5228 | -0.1829 | 2 | 1 |
1,726 | 4.44585 | 2.08002 | 1.8923 | 2.1778 | 60.05 | -0.2459 | 0.0699 | 0.3158 | 760.4365 | 0.14684 | -346.821466 | -346.813724 | -346.81278 | -346.853274 | 27.731 | COC1(C)COC1 | COC1(C)COC1 | true | CCC1(C)CCC1 | C1COC1 | 102.133 | 26.233 | 0.4217 | 2 | 0 |
78,294 | 2.75019 | 1.35686 | 1.11741 | 1.289 | 87.9 | -0.1937 | 0.0837 | 0.2774 | 1,226.0888 | 0.192012 | -367.133566 | -367.124222 | -367.123278 | -367.166764 | 36.541 | CN1C2C1C1(C)CC21C | CN1C2C1C1(C)CC21C | true | CC1C2C1C1(C)CC21C | C1C2C1C1NC21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
38,220 | 3.26451 | 1.77789 | 1.43097 | 1.9647 | 75.5 | -0.2478 | 0.0245 | 0.2724 | 933.8874 | 0.151324 | -401.901907 | -401.895539 | -401.894595 | -401.932436 | 26.891 | C1C2CC11OC=NCC21 | C1=NCC2C3CC2(C3)O1 | false | C1CCC23CC(C2)C3C1 | C1=NCC2C3CC2(C3)O1 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
132,062 | 2.39878 | 1.89396 | 1.05888 | 3.9695 | 65.87 | -0.2152 | -0.03 | 0.1852 | 1,014.4452 | 0.090933 | -494.099833 | -494.092476 | -494.091532 | -494.13154 | 28.013 | NC1=C(F)C(=O)NC=N1 | Nc1nc[nH]c(=O)c1F | false | CC1CCCC(C)C1C | O=c1ccnc[nH]1 | 129.094 | 29.2281 | -0.5088 | 3 | 2 |
79,416 | 3.14629 | 1.51343 | 1.23267 | 3.7261 | 76.13 | -0.2384 | 0.0033 | 0.2417 | 1,035.3144 | 0.136262 | -417.873994 | -417.866328 | -417.865383 | -417.906236 | 29.195 | CN1C2C3CC2(N3)C1=O | CN1C(=O)C23CC(N2)C13 | false | CC1C(C)C23CC(C2)C13 | O=C1NC2C3CC12N3 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
21,613 | 3.9633 | 2.05385 | 1.353 | 5.7845 | 62.57 | -0.2367 | -0.0728 | 0.1639 | 826.8919 | 0.084448 | -410.824178 | -410.817233 | -410.816289 | -410.855574 | 25.325 | NC1=NC(=N)ON=C1 | N=c1nc(N)cno1 | false | CC1CCCC(C)C1 | N=c1nccno1 | 112.092 | 24.5651 | -0.86873 | 5 | 2 |
26,515 | 3.78022 | 1.5578 | 1.28509 | 3.8426 | 78.06 | -0.215 | 0.0097 | 0.2247 | 997.2635 | 0.137908 | -380.846923 | -380.839824 | -380.83888 | -380.878186 | 28.192 | CC12CC1C1=NC=CN21 | CC12CC1c1nccn12 | false | CC12CC1C1CCCC12 | c1cn2c(n1)C1CC12 | 120.155 | 33.233 | 1.0992 | 2 | 0 |
22,487 | 3.12217 | 0.70409 | 0.61288 | 2.3316 | 80.35 | -0.2457 | -0.0253 | 0.2204 | 1,802.5302 | 0.167596 | -440.26004 | -440.249332 | -440.248388 | -440.297407 | 37.072 | CCC(CCC=O)=NO | CCC(CCC=O)=NO | true | CCCCC(CC)CC | 129.159 | 34.8105 | 1.2057 | 3 | 1 | |
20,343 | 5.19707 | 2.24055 | 1.5811 | 2.6004 | 70.33 | -0.2161 | -0.026 | 0.1901 | 757.1159 | 0.111329 | -341.613845 | -341.608277 | -341.607332 | -341.643352 | 22.115 | C1C=CC2=CC=NN12 | C1=Cc2ccnn2C1 | false | C1CC2CCCC2C1 | C1=Cc2ccnn2C1 | 106.128 | 31.261 | 0.9099 | 2 | 0 |
67,402 | 2.72335 | 1.55849 | 1.29161 | 4.8076 | 78.29 | -0.2441 | 0.0089 | 0.253 | 1,029.9555 | 0.13721 | -380.825521 | -380.817852 | -380.816908 | -380.857558 | 29.643 | CC12C3CC1NC23C#N | CC12C3CC1C2(C#N)N3 | false | CCC12CC3CC1C32C | C1C2NC3C1C23 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
37,014 | 3.62468 | 1.09523 | 1.06625 | 1.4172 | 72.2 | -0.2485 | 0.0435 | 0.292 | 1,188.9416 | 0.147409 | -438.999657 | -438.991615 | -438.990671 | -439.032853 | 29.745 | C1OCC11NC11COC1 | C1OCC12NC21COC1 | false | C1CC2(C1)CC21CCC1 | C1OCC12NC21COC1 | 127.143 | 30.2357 | -0.8724 | 3 | 1 |
80,490 | 2.07844 | 1.44879 | 1.22069 | 4.4532 | 84.9 | -0.2633 | 0.0195 | 0.2828 | 1,167.3425 | 0.171028 | -366.010061 | -366.001015 | -366.000071 | -366.04344 | 34.289 | CC1C2CC(C)C12C#N | CC1CC2C(C)C12C#N | false | CCC12C(C)CC1C2C | C1CC2CC12 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
4,890 | 5.03023 | 1.51941 | 1.20822 | 3.893 | 56.73 | -0.2058 | 0.036 | 0.2418 | 937.4125 | 0.095282 | -435.775534 | -435.768069 | -435.767125 | -435.807833 | 26.165 | COC1=CNC(=O)O1 | COc1c[nH]c(=O)o1 | false | CCC1CCC(C)C1 | O=c1[nH]cco1 | 115.088 | 25.8807 | -0.0235 | 3 | 1 |
114,999 | 3.20862 | 0.99416 | 0.80073 | 2.2077 | 80.35 | -0.2407 | 0.017 | 0.2577 | 1,431.9794 | 0.183149 | -424.234863 | -424.225642 | -424.224697 | -424.268742 | 35.166 | OCC1CC=CC(O)C1 | OCC1CC=CC(O)C1 | true | CCC1CCCC(C)C1 | C1=CCCCC1 | 128.171 | 34.9566 | 0.3058 | 2 | 2 |
91,449 | 2.46611 | 1.68069 | 1.2925 | 1.8804 | 79 | -0.2334 | 0.0027 | 0.2361 | 1,063.4296 | 0.171568 | -403.151205 | -403.142684 | -403.14174 | -403.183848 | 33.123 | CC1CC2NC1(C)C2=O | CC1CC2NC1(C)C2=O | true | CC1CC2CC1(C)C2C | O=C1C2CCC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
87,771 | 3.60368 | 1.05864 | 1.04794 | 1.2226 | 83.6 | -0.2362 | 0.0821 | 0.3183 | 1,272.4713 | 0.181366 | -387.045095 | -387.036179 | -387.035235 | -387.078193 | 35.198 | CC1CC11CC2(O)CC12 | CC1CC12CC1(O)CC12 | false | CC1CC12CC1(C)CC12 | C1C2CC3(CC3)C12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
50,733 | 2.49287 | 1.40029 | 0.96657 | 3.8734 | 75.51 | -0.2423 | -0.0274 | 0.2149 | 1,216.9911 | 0.15946 | -423.076402 | -423.067872 | -423.066928 | -423.110215 | 31.646 | O=CC1CCCCC1=O | O=CC1CCCCC1=O | true | CCC1CCCCC1C | O=C1CCCCC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
1,443 | 7.65509 | 1.45124 | 1.23851 | 4.5508 | 59.79 | -0.2511 | -0.0189 | 0.2322 | 938.2088 | 0.125042 | -341.875439 | -341.867667 | -341.866722 | -341.907737 | 26.874 | CCC(=N)NC=O | CCC(=N)NC=O | true | CCCC(C)CC | 100.121 | 27.2174 | 0.11967 | 2 | 2 | |
789 | 9.95029 | 3.94579 | 2.82538 | 2.7179 | 35.95 | -0.2744 | -0.0275 | 0.2469 | 412.1914 | 0.0514 | -337.28389 | -337.279525 | -337.27858 | -337.311504 | 15.356 | OC1=NOC=N1 | Oc1ncon1 | false | CC1CCCC1 | c1ncon1 | 86.05 | 15.9628 | -0.2248 | 4 | 1 |
132,643 | 3.19402 | 1.36673 | 0.95773 | 3.7437 | 69.43 | -0.2002 | -0.0105 | 0.1897 | 1,109.5683 | 0.101674 | -478.04122 | -478.033653 | -478.032708 | -478.072944 | 29.612 | NC1=NC(F)=CC=C1O | Nc1nc(F)ccc1O | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
73,248 | 2.33505 | 1.91903 | 1.39319 | 2.4143 | 64.38 | -0.2542 | 0.0095 | 0.2638 | 946.6173 | 0.125838 | -475.042551 | -475.035038 | -475.034093 | -475.074525 | 28.824 | OC12COC1CNC2=O | O=C1NCC2OCC12O | false | CC1CCC2CCC12C | O=C1NCC2OCC12 | 129.115 | 27.6995 | -1.7539 | 3 | 2 |
26,605 | 2.42962 | 1.90465 | 1.07158 | 1.698 | 76.21 | -0.1862 | -0.0297 | 0.1565 | 1,045.629 | 0.115276 | -450.16761 | -450.159756 | -450.158812 | -450.19965 | 30.337 | NC1=C(N)C(=N)OC=N1 | N=c1ocnc(N)c1N | false | CC1CCCC(C)C1C | N=c1ccnco1 | 126.119 | 31.1825 | -0.68153 | 5 | 3 |
120,927 | 3.22958 | 0.89393 | 0.8064 | 2.8454 | 78.97 | -0.2448 | 0.0801 | 0.3249 | 1,497.4187 | 0.180685 | -424.189754 | -424.180089 | -424.179145 | -424.224588 | 35.634 | CC12OC1CC2CCO | CC12OC1CC2CCO | true | CCCC1CC2CC12C | C1CC2OC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
55,436 | 2.79943 | 1.56577 | 1.02163 | 2.4483 | 67.27 | -0.2491 | 0.0217 | 0.2709 | 1,099.742 | 0.126563 | -471.275988 | -471.26782 | -471.266875 | -471.309223 | 29.934 | NC(=O)N1CCOC1=N | N=C1OCCN1C(N)=O | false | CC(C)C1CCCC1C | N=C1NCCO1 | 129.119 | 29.9681 | -0.66793 | 3 | 2 |
20,048 | 5.4572 | 1.42977 | 1.25145 | 2.2695 | 66.38 | -0.2128 | 0.0195 | 0.2323 | 972.978 | 0.132277 | -379.907274 | -379.900056 | -379.899112 | -379.93919 | 26.319 | C1OC1C1=NCCN1 | C1CNC(C2CO2)=N1 | false | C1CCC(C2CC2)C1 | C1CNC(C2CO2)=N1 | 112.132 | 30.0447 | -0.6131 | 3 | 1 |
61,470 | 3.37911 | 0.88616 | 0.74591 | 7.0753 | 68.93 | -0.2501 | 0.0259 | 0.276 | 1,474.8544 | 0.147377 | -476.230494 | -476.221468 | -476.220524 | -476.265147 | 32.753 | [NH3+]C(CC([O-])=O)C1CO1 | [NH3+]C(CC(=O)[O-])C1CO1 | false | CC(C)CC(C)C1CC1 | C1CO1 | 131.131 | 26.0401 | -2.8643 | 3 | 1 |
33,060 | 4.39839 | 0.82608 | 0.72882 | 2.4104 | 73.44 | -0.1913 | 0.0283 | 0.2197 | 1,509.9463 | 0.135946 | -455.164507 | -455.155421 | -455.154476 | -455.199202 | 32.632 | OCCC1=CNC(=N)O1 | N=c1[nH]cc(CCO)o1 | false | CCCC1CCC(C)C1 | N=c1[nH]cco1 | 128.131 | 29.7032 | -0.37803 | 3 | 3 |
105,510 | 2.11899 | 1.3265 | 1.17818 | 1.8211 | 80.61 | -0.2495 | 0.0748 | 0.3243 | 1,242.6632 | 0.204507 | -425.415149 | -425.405007 | -425.404063 | -425.449914 | 38.124 | CC(C)C1(CO)CCO1 | CC(C)C1(CO)CCO1 | true | CCC1(C(C)C)CCC1 | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
63,563 | 2.55636 | 1.46299 | 1.11573 | 3.2874 | 77.6 | -0.2407 | -0.0369 | 0.2038 | 1,154.3823 | 0.155979 | -423.028666 | -423.019372 | -423.018427 | -423.062532 | 34.597 | CC1(C)OC11CCC1=O | CC1(C)OC12CCC2=O | false | CC1CCC12CC2(C)C | O=C1CCC12CO2 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.