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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
14,392 | 4.01862 | 1.89726 | 1.60434 | 1.6466 | 74.67 | -0.2021 | 0.0711 | 0.2732 | 875.5002 | 0.164853 | -327.832549 | -327.824869 | -327.823925 | -327.864361 | 30.392 | CC1(C)C2C3NC3C12 | CC1(C)C2C3NC3C21 | false | CC1(C)C2C3CC3C21 | C1C2C1C1NC21 | 109.172 | 31.4727 | 0.6126 | 1 | 1 |
31,007 | 3.61932 | 1.13351 | 0.8869 | 3.3989 | 77.17 | -0.1755 | 0.0448 | 0.2203 | 1,309.7464 | 0.148569 | -439.120747 | -439.112013 | -439.111068 | -439.154052 | 32.719 | CC1=CC(C[NH3+])=C([O-])O1 | Cc1cc(C[NH3+])c([O-])o1 | false | CCC1CC(C)CC1C | c1ccoc1 | 127.143 | 29.4831 | -0.59648 | 2 | 1 |
104,143 | 3.13802 | 1.12703 | 1.08182 | 3.7257 | 69.04 | -0.2562 | 0.0294 | 0.2856 | 1,183.4231 | 0.147624 | -476.236562 | -476.227814 | -476.22687 | -476.269951 | 33.129 | OCC1(O)COC(=N)C1 | N=C1CC(O)(CO)CO1 | false | CCC1(C)CCC(C)C1 | N=C1CCCO1 | 131.131 | 30.3313 | -0.89263 | 4 | 3 |
121,895 | 3.39448 | 0.66279 | 0.61888 | 3.7583 | 80.34 | -0.242 | 0.0352 | 0.2772 | 1,883.6721 | 0.191577 | -441.513659 | -441.502069 | -441.501125 | -441.552225 | 39.591 | COCCC(C)C(N)=O | COCCC(C)C(N)=O | true | CCCCC(C)C(C)C | 131.175 | 34.8514 | 0.1443 | 2 | 1 | |
110,753 | 2.43094 | 1.40985 | 1.1832 | 4.4514 | 73.45 | -0.2384 | 0.0109 | 0.2493 | 1,141.2358 | 0.146135 | -439.067361 | -439.058278 | -439.057334 | -439.101319 | 32.868 | COC1C2NC(=O)C12C | COC1C2NC(=O)C21C | false | CCC1C2CC(C)C12C | O=C1NC2CC12 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
114,408 | 3.62675 | 1.06072 | 1.01574 | 3.4066 | 76.31 | -0.2368 | -0.0157 | 0.2212 | 1,250.0889 | 0.158269 | -423.00776 | -422.99919 | -422.998246 | -423.041625 | 31.867 | COC1CC2C1CC2=O | COC1CC2C(=O)CC12 | false | CCC1CC2C(C)CC12 | O=C1CC2CCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
69,661 | 4.05875 | 1.12007 | 1.03703 | 2.5291 | 75.09 | -0.243 | 0.0726 | 0.3155 | 1,188.0745 | 0.158679 | -422.964844 | -422.956599 | -422.955654 | -422.997945 | 31.743 | OC12CC1C1(COC1)C2 | OC12CC1C1(COC1)C2 | true | CC12CC1C1(CCC1)C2 | C1C2CC3(COC3)C12 | 126.155 | 30.9258 | 0.1577 | 2 | 1 |
37,927 | 2.92928 | 2.16786 | 2.04402 | 1.051 | 72.66 | -0.2124 | 0.079 | 0.2914 | 799.1478 | 0.151905 | -401.882995 | -401.877313 | -401.876369 | -401.912673 | 24.969 | C1C2C3OCC4C3C2N14 | C1OC2C3CN4C1C2C34 | false | C1CC2C3CC4C1C2C43 | C1OC2C3CN4C1C2C34 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
63,065 | 3.13611 | 1.4158 | 1.33953 | 2.086 | 82.34 | -0.2104 | 0.0697 | 0.2801 | 1,081.1642 | 0.183609 | -383.22235 | -383.214103 | -383.213159 | -383.254484 | 33.256 | CC1(C)C2C3NC3CN12 | CC1(C)C2C3NC3CN21 | false | CC1(C)C2CC3CC3C21 | C1C2NC2C2CN12 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
35,074 | 3.82735 | 1.34829 | 1.28724 | 3.9854 | 79.46 | -0.2337 | -0.0567 | 0.177 | 1,005.4022 | 0.125527 | -363.520065 | -363.513289 | -363.512345 | -363.551285 | 27.178 | N#CC1C=C2CC3C1C23 | N#CC1C=C2CC3C2C13 | false | CCC1CC2CC3C1C23 | C1=C2CC3C(C1)C23 | 117.151 | 32.273 | 1.33208 | 1 | 0 |
58,637 | 2.50326 | 1.32063 | 1.02572 | 1.3279 | 84.75 | -0.2533 | 0.0744 | 0.3277 | 1,275.5082 | 0.204532 | -388.261002 | -388.251131 | -388.250186 | -388.29586 | 38.073 | CC(O)C1(CC1)C1CC1 | CC(O)C1(C2CC2)CC1 | false | CC(C)C1(C2CC2)CC1 | C1CC1C1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
15,024 | 2.52228 | 1.9904 | 1.16578 | 4.3178 | 68.1 | -0.2663 | -0.0023 | 0.264 | 980.2603 | 0.105546 | -341.513024 | -341.5051 | -341.504156 | -341.545651 | 28.388 | C#CC(C#N)N1CC1 | C#CC(C#N)N1CC1 | true | CCC(CC)C1CC1 | C1CN1 | 106.128 | 29.807 | -0.17262 | 2 | 0 |
122,089 | 3.28411 | 0.73066 | 0.6282 | 3.9651 | 77.02 | -0.2719 | 0.0289 | 0.3008 | 1,798.4274 | 0.168662 | -440.287909 | -440.277114 | -440.27617 | -440.325101 | 36.87 | CCOCC(CO)C#N | CCOCC(C#N)CO | false | CCCCC(CC)CC | 129.159 | 32.6818 | 0.15498 | 3 | 1 | |
73,888 | 2.2124 | 1.66814 | 1.03075 | 3.7157 | 81.55 | -0.2294 | -0.0589 | 0.1705 | 1,158.0619 | 0.147462 | -401.94843 | -401.940158 | -401.939214 | -401.98133 | 30.984 | CC1=C(C=O)C2CN2C1 | CC1=C(C=O)C2CN2C1 | true | CCC1C(C)CC2CC21 | C1=CC2CN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
25,858 | 4.2989 | 1.10898 | 0.88644 | 5.4401 | 62.96 | -0.267 | -0.0753 | 0.1917 | 1,208.8488 | 0.087632 | -493.765438 | -493.757469 | -493.756524 | -493.799112 | 27.688 | CC(=O)C1=COC(=O)O1 | CC(=O)c1coc(=O)o1 | false | CC1CCC(C(C)C)C1 | O=c1occo1 | 128.083 | 27.2485 | 0.4354 | 4 | 0 |
70,060 | 3.09712 | 1.60524 | 1.28328 | 1.5441 | 81.12 | -0.2328 | 0.0022 | 0.235 | 1,038.7735 | 0.159913 | -385.857465 | -385.849917 | -385.848973 | -385.889041 | 30.522 | CC12OC1C=C1CCC21 | CC12OC1C=C1CCC12 | false | CC12CC1CC1CCC12 | C1=C2CCC2C2OC12 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
7,111 | 5.89029 | 0.8657 | 0.81641 | 3.8913 | 67.72 | -0.2467 | -0.026 | 0.2207 | 1,405.6316 | 0.140027 | -401.045556 | -401.036162 | -401.035218 | -401.081784 | 31.595 | CCNC(=O)CC=O | CCNC(=O)CC=O | true | CCCC(C)CCC | 115.132 | 29.3647 | -0.2885 | 2 | 1 | |
125,974 | 3.71983 | 1.27257 | 1.09783 | 2.4986 | 74.59 | -0.2129 | 0.0139 | 0.2268 | 1,121.9402 | 0.138209 | -414.186526 | -414.178663 | -414.177719 | -414.219491 | 29.258 | CC1CN1C1=NNC=N1 | CC1CN1c1nc[nH]n1 | false | CC1CC1C1CCCC1 | c1nc(N2CC2)n[nH]1 | 124.147 | 33.1907 | 0.0132 | 3 | 1 |
65,541 | 2.88595 | 1.56594 | 1.33036 | 1.6956 | 71.75 | -0.2624 | 0.0261 | 0.2884 | 990.4071 | 0.137832 | -417.988223 | -417.980624 | -417.979679 | -418.020024 | 29.939 | NC1(CC2CC1O2)C#N | N#CC1(N)CC2CC1O2 | false | CCC1(C)CC2CC1C2 | C1CC2CC1O2 | 124.143 | 30.4264 | -0.23132 | 3 | 1 |
17,359 | 4.15327 | 1.2868 | 1.08765 | 0.0014 | 68.98 | -0.2377 | 0.0845 | 0.3222 | 1,100.3817 | 0.152733 | -384.894265 | -384.885908 | -384.884964 | -384.927326 | 31.487 | OC1CC1C1CC1O | OC1CC1C1CC1O | true | CC1CC1C1CC1C | C1CC1C1CC1 | 114.144 | 28.2276 | -0.252 | 2 | 2 |
84,897 | 2.0454 | 1.80725 | 1.27304 | 1.9244 | 77.53 | -0.2465 | 0.0192 | 0.2657 | 1,062.3737 | 0.147796 | -401.929236 | -401.920728 | -401.919784 | -401.962219 | 32.262 | CC1N=COCC1C#C | C#CC1COC=NC1C | false | CCC1CCCCC1C | C1=NCCCO1 | 123.155 | 36.229 | 0.6828 | 2 | 0 |
106,186 | 3.04325 | 1.34849 | 1.31123 | 1.6502 | 73.89 | -0.2267 | 0.0777 | 0.3044 | 1,070.665 | 0.160691 | -422.988794 | -422.981057 | -422.980113 | -423.021118 | 30.337 | OCC12C3CCC1OC23 | OCC12C3CCC1C2O3 | false | CCC12C3CCC1C2C3 | C1CC2C3OC1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
40,395 | 3.98846 | 1.2592 | 1.14774 | 1.413 | 75.04 | -0.2127 | 0.0679 | 0.2806 | 1,103.4133 | 0.147795 | -401.830044 | -401.822582 | -401.821638 | -401.862291 | 29.555 | C1OC1C12NC1C1CC21 | C1OC1C12NC1C1CC12 | false | C1CC1C12CC1C1CC12 | C1OC1C12NC1C1CC12 | 123.155 | 30.9917 | -0.2545 | 2 | 1 |
15,935 | 3.47213 | 1.96119 | 1.54546 | 1.9067 | 65.54 | -0.2298 | -0.0342 | 0.1956 | 842.8642 | 0.131528 | -379.870533 | -379.8634 | -379.862456 | -379.902101 | 26.668 | O=CC12CNC1CN2 | O=CC12CNC1CN2 | true | CCC12CCC1CC2 | C1NC2CNC12 | 112.132 | 28.5884 | -1.5009 | 3 | 2 |
105,491 | 1.98525 | 1.67894 | 1.1991 | 4.8059 | 74.47 | -0.2443 | 0.0185 | 0.2628 | 1,132.4927 | 0.17136 | -440.305454 | -440.296389 | -440.295445 | -440.33924 | 34.068 | C[NH2+]C1(CCC1)C([O-])=O | C[NH2+]C1(C(=O)[O-])CCC1 | false | CCC1(C(C)C)CCC1 | C1CCC1 | 129.159 | 29.4384 | -2.1478 | 2 | 1 |
47,291 | 3.10156 | 1.32739 | 0.99326 | 2.7773 | 70.93 | -0.2487 | 0.0025 | 0.2512 | 1,154.1257 | 0.13802 | -455.180544 | -455.172396 | -455.171452 | -455.21391 | 30.264 | N=C1CCNC(=O)CO1 | N=C1CCNC(=O)CO1 | true | CC1CCCC(C)CC1 | N=C1CCNC(=O)CO1 | 128.131 | 31.3054 | -0.49983 | 3 | 2 |
81,210 | 3.54533 | 1.37634 | 1.26495 | 3.0097 | 65.95 | -0.2681 | -0.0137 | 0.2544 | 994.4932 | 0.112007 | -457.651191 | -457.644203 | -457.643259 | -457.682417 | 27.884 | OC1C2CC11OC(=O)C21 | O=C1OC23CC(C2O)C13 | false | CC1CC23CC(C2C)C13 | O=C1OC23CC(C2)C13 | 126.111 | 26.4268 | -0.7074 | 3 | 1 |
15,489 | 3.06151 | 2.27382 | 1.53193 | 4.2097 | 61.1 | -0.2385 | -0.0327 | 0.2058 | 800.1441 | 0.09603 | -394.80135 | -394.794237 | -394.793293 | -394.833352 | 25.13 | N=C1NC=NC1C=O | N=C1NC=NC1C=O | true | CCC1CCCC1C | N=C1CN=CN1 | 111.104 | 29.2064 | -0.83733 | 3 | 2 |
47,925 | 2.18191 | 1.72015 | 1.18813 | 4.8378 | 72.15 | -0.2577 | 0.0165 | 0.2742 | 1,087.5107 | 0.161035 | -460.190267 | -460.182271 | -460.181326 | -460.222879 | 30.786 | O=C1CCCOCCO1 | O=C1CCCOCCO1 | true | CC1CCCCCCC1 | O=C1CCCOCCO1 | 130.143 | 31.012 | 0.34 | 3 | 0 |
25,723 | 2.72523 | 1.60793 | 1.01762 | 2.953 | 72.63 | -0.2277 | -0.0492 | 0.1785 | 1,100.5664 | 0.112218 | -457.826149 | -457.818094 | -457.81715 | -457.859824 | 29.163 | CC(=O)C1=C(O)C=CO1 | CC(=O)c1occc1O | false | CC(C)C1CCCC1C | c1ccoc1 | 126.111 | 30.3773 | 1.1878 | 3 | 1 |
28,842 | 3.45477 | 1.37938 | 1.01492 | 4.2084 | 79.28 | -0.2293 | -0.0808 | 0.1486 | 1,093.0254 | 0.102672 | -432.906782 | -432.899203 | -432.898259 | -432.939238 | 28.327 | NC1=NC=CC(=O)C=N1 | Nc1nccc(=O)cn1 | false | CC1CCCC(C)CC1 | O=c1ccncnc1 | 123.115 | 32.7144 | -0.581 | 4 | 1 |
61,854 | 4.75754 | 0.7379 | 0.72208 | 1.0052 | 76.28 | -0.2284 | -0.031 | 0.1975 | 1,585.6152 | 0.168762 | -440.242651 | -440.232897 | -440.231953 | -440.278846 | 34.01 | CN(CC=O)C1COC1 | CN(CC=O)C1COC1 | true | CCCC(C)C1CCC1 | C1COC1 | 129.159 | 33.301 | -0.4841 | 3 | 0 |
84,961 | 2.30362 | 1.68578 | 1.12176 | 2.5787 | 71.06 | -0.2419 | -0.0696 | 0.1722 | 1,084.9328 | 0.136289 | -455.176004 | -455.16737 | -455.166426 | -455.209188 | 32.418 | CC1NC(=N)C(=O)C1O | CC1NC(=N)C(=O)C1O | true | CC1CC(C)C(C)C1C | N=C1NCCC1=O | 128.131 | 31.3382 | -1.11463 | 3 | 3 |
18,106 | 3.54009 | 2.25032 | 1.7202 | 1.3697 | 71.68 | -0.2378 | 0.023 | 0.2608 | 809.8807 | 0.157044 | -347.826035 | -347.819559 | -347.818614 | -347.856831 | 25.676 | C1CC2C=CCC2O1 | C1=CC2CCOC2C1 | false | C1CC2CCCC2C1 | C1=CC2CCOC2C1 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
102,700 | 3.26915 | 0.68873 | 0.59616 | 2.1015 | 76.94 | -0.2484 | -0.0213 | 0.227 | 1,831.7431 | 0.179068 | -461.35542 | -461.344346 | -461.343402 | -461.393259 | 37.721 | COC(CO)CCC=O | COC(CO)CCC=O | true | CCCCC(CC)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
90,249 | 3.81054 | 1.392 | 1.33121 | 1.455 | 71.89 | -0.233 | 0.0344 | 0.2674 | 1,001.4415 | 0.14896 | -438.940949 | -438.933934 | -438.93299 | -438.971982 | 29.468 | OC1CC23CNC2C1O3 | OC1CC23CNC2C1O3 | true | CC1CC23CCC2C1C3 | C1CC23CNC2C1O3 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
64,101 | 3.06997 | 1.18585 | 1.07181 | 3.6598 | 78.35 | -0.231 | -0.0073 | 0.2236 | 1,217.1199 | 0.182247 | -424.2736 | -424.264551 | -424.263607 | -424.306882 | 35.448 | CC1(O)CCC(=O)CC1 | CC1(O)CCC(=O)CC1 | true | CC1CCC(C)(C)CC1 | O=C1CCCCC1 | 128.171 | 34.0988 | 0.8805 | 2 | 1 |
60,579 | 2.97677 | 1.03373 | 0.87589 | 1.5159 | 82.8 | -0.2233 | 0.0711 | 0.2944 | 1,413.6873 | 0.192681 | -404.29345 | -404.283431 | -404.282487 | -404.328875 | 36.928 | CN1CC1C(O)C1CC1 | CN1CC1C(O)C1CC1 | true | CC1CC1C(C)C1CC1 | C1CC1CC1CN1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
110,370 | 4.57634 | 1.0424 | 1.012 | 2.5121 | 75.12 | -0.2487 | 0.0741 | 0.3228 | 1,229.5803 | 0.160594 | -422.966635 | -422.959064 | -422.95812 | -422.998876 | 30.038 | OCC1C2C1C1CC2O1 | OCC1C2C3CC(O3)C12 | false | CCC1C2C3CC(C3)C12 | C1C2OC1C1CC21 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
120,416 | 3.22473 | 0.91921 | 0.78552 | 4.5755 | 72.81 | -0.2683 | 0.0112 | 0.2795 | 1,487.9696 | 0.157371 | -460.179888 | -460.170216 | -460.169272 | -460.215281 | 33.737 | COCC1OC(=O)C1C | COCC1OC(=O)C1C | true | CCCC1CC(C)C1C | O=C1CCO1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
79,365 | 2.88948 | 1.7844 | 1.61695 | 0.5862 | 65.57 | -0.2272 | 0.0741 | 0.3013 | 888.9108 | 0.138432 | -458.940174 | -458.933436 | -458.932492 | -458.971134 | 27.436 | OC1C2C3OC1COC23 | OC1C2COC3C(O2)C13 | false | CC1C2CCC3C(C2)C13 | C1OC2C3CC1OC32 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
118,988 | 3.17013 | 1.02943 | 0.9761 | 1.1062 | 81.4 | -0.2314 | 0.0193 | 0.2508 | 1,349.7191 | 0.180583 | -424.221327 | -424.211592 | -424.210648 | -424.256315 | 35.389 | COCC1(C)OCC=C1 | COCC1(C)C=CCO1 | false | CCCC1(C)CCCC1 | C1=CCOC1 | 128.171 | 35.373 | 0.9779 | 2 | 0 |
94,276 | 2.9395 | 1.60493 | 1.2112 | 1.8068 | 79.58 | -0.2115 | 0.077 | 0.2885 | 1,072.0008 | 0.170881 | -403.046587 | -403.038619 | -403.037675 | -403.078888 | 31.423 | CN1CCC11C2CC1O2 | CN1CCC12C1CC2O1 | false | CC1CCC12C1CC2C1 | C1CC2(N1)C1CC2O1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
37,162 | 4.11112 | 1.86613 | 1.63534 | 1.918 | 70.4 | -0.2263 | 0.0593 | 0.2856 | 824.35 | 0.126357 | -400.59289 | -400.58734 | -400.586396 | -400.622438 | 24.307 | C1N2C3C4C5OC5C13C24 | C1N2C3C4C5OC5C13C42 | false | C1C2C3C4C5CC4(C12)C53 | C1N2C3C4C5OC5C13C42 | 121.139 | 28.866 | -0.55 | 2 | 0 |
35,440 | 2.50124 | 1.42851 | 1.10204 | 2.3943 | 77.34 | -0.2578 | -0.0056 | 0.2522 | 1,102.7742 | 0.112205 | -379.600485 | -379.592515 | -379.591571 | -379.633151 | 29.968 | C#CC12CN1CC2C#N | C#CC12CN1CC2C#N | true | CCC1CC2CC12CC | C1CN2CC12 | 118.139 | 32.24 | -0.17262 | 2 | 0 |
128,622 | 3.08953 | 1.40408 | 0.97126 | 3.7073 | 69.58 | -0.2514 | -0.0806 | 0.1708 | 1,136.2156 | 0.100726 | -469.980962 | -469.973124 | -469.97218 | -470.01395 | 28.158 | COC1=NC(=N)ON=C1 | COc1cnoc(=N)n1 | false | CCC1CCCC(C)C1 | N=c1nccno1 | 127.103 | 26.7047 | -0.44233 | 5 | 1 |
50,620 | 2.77191 | 1.43708 | 0.98384 | 10.5735 | 78.95 | -0.2006 | -0.0492 | 0.1514 | 1,147.5552 | 0.125667 | -437.867237 | -437.859437 | -437.858492 | -437.899799 | 29.106 | O=C[C-]1[NH2+]CC=CC1=O | O=C[C-]1[NH2+]CC=CC1=O | true | CCC1CCCCC1C | O=C1C=CC[NH2+][CH-]1 | 125.127 | 30.2464 | -1.58041 | 2 | 1 |
120,936 | 3.15543 | 0.99118 | 0.87758 | 2.4655 | 80.05 | -0.2432 | 0.0815 | 0.3247 | 1,439.4083 | 0.17987 | -424.188401 | -424.178711 | -424.177767 | -424.223484 | 35.383 | CCOC1CC2OC12C | CCOC1CC2OC12C | true | CCCC1CC2CC12C | C1CC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
83,251 | 1.75093 | 1.69623 | 1.49949 | 1.3271 | 85.08 | -0.2485 | 0.0715 | 0.32 | 1,127.234 | 0.205832 | -388.29572 | -388.285988 | -388.285044 | -388.33013 | 37.012 | CC1C2CCC(O)C12C | CC1C2CCC(O)C12C | true | CC1CCC2C(C)C12C | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
107,684 | 3.18082 | 1.2316 | 1.03302 | 1.9848 | 77.56 | -0.2552 | 0.0777 | 0.3329 | 1,224.2187 | 0.18412 | -424.229631 | -424.221112 | -424.220168 | -424.262829 | 33.196 | OCC12CCCCC1O2 | OCC12CCCCC1O2 | true | CCC12CCCCC1C2 | C1CCC2OC2C1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
2,435 | 5.33869 | 2.82285 | 2.42413 | 1.1259 | 59.95 | -0.2393 | 0.0812 | 0.3205 | 601.6966 | 0.126184 | -308.459279 | -308.453652 | -308.452708 | -308.48816 | 23.1 | OC12CC3CC1C23 | OC12CC3CC1C32 | false | CC12CC3CC1C32 | C1C2CC3C1C23 | 96.129 | 24.6538 | 0.3871 | 1 | 1 |
18,231 | 3.90795 | 1.83729 | 1.55956 | 3.7792 | 64.64 | -0.2452 | -0.0203 | 0.2249 | 843.6223 | 0.130871 | -383.734118 | -383.727168 | -383.726224 | -383.765657 | 25.883 | O=CC1OCC2CC12 | O=CC1OCC2CC21 | false | CCC1CCC2CC12 | C1OCC2CC12 | 112.128 | 27.401 | 0.2202 | 2 | 0 |
12,204 | 2.91872 | 1.79547 | 1.58461 | 0.6886 | 65.97 | -0.2607 | 0.0129 | 0.2737 | 889.9116 | 0.128269 | -383.684653 | -383.676337 | -383.675393 | -383.717466 | 30.571 | CC1OC(C#C)C1O | C#CC1OC(C)C1O | false | CCC1CC(C)C1C | C1COC1 | 112.128 | 29.1748 | -0.2322 | 2 | 1 |
111,402 | 2.50111 | 1.55567 | 1.08366 | 5.206 | 73.59 | -0.2467 | 0.0107 | 0.2574 | 1,114.6936 | 0.148365 | -439.068032 | -439.059985 | -439.059041 | -439.100765 | 30.663 | OCC1C2CC2N1C=O | O=CN1C(CO)C2CC21 | false | CCC1C(CC)C2CC12 | C1NC2CC12 | 127.143 | 30.6718 | -0.7922 | 2 | 1 |
29,871 | 3.25395 | 1.44428 | 1.00662 | 5.4196 | 77.68 | -0.2035 | -0.0084 | 0.1951 | 1,127.3738 | 0.12654 | -434.116795 | -434.108679 | -434.107735 | -434.150266 | 29.908 | CN1C=CC(=N)N=C1O | Cn1ccc(=N)nc1O | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]cn1 | 125.131 | 30.7275 | -0.39483 | 4 | 2 |
126,869 | 4.66603 | 0.96383 | 0.83854 | 1.1262 | 79.42 | -0.2543 | -0.0601 | 0.1942 | 1,356.5593 | 0.124339 | -434.043677 | -434.035476 | -434.034532 | -434.077827 | 29.323 | CCN=C1C=NOC=N1 | CCN=c1cnocn1 | false | CCCC1CCCCC1 | N=c1cnocn1 | 125.131 | 30.402 | -0.0098 | 4 | 0 |
88,030 | 2.39102 | 1.36208 | 1.11215 | 2.7251 | 76.58 | -0.2472 | 0.0154 | 0.2625 | 1,168.6087 | 0.146748 | -401.929456 | -401.920635 | -401.919691 | -401.96338 | 32.226 | CC1CC11OCC1C#N | CC1CC12OCC2C#N | false | CCC1CCC12CC2C | C1CC2(CC2)O1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
36,085 | 3.79628 | 1.24252 | 1.13954 | 4.9746 | 72.4 | -0.25 | -0.0143 | 0.2357 | 1,083.1196 | 0.124602 | -400.712685 | -400.705304 | -400.704359 | -400.744999 | 28.585 | N#CCC12CC(O1)C=C2 | N#CCC12C=CC(C1)O2 | false | CCCC12CCC(C1)C2 | C1=CC2CC1O2 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
72,617 | 2.16765 | 1.94323 | 1.60141 | 2.9613 | 70.72 | -0.2182 | 0.0733 | 0.2916 | 942.6507 | 0.148039 | -439.028206 | -439.02039 | -439.019446 | -439.060036 | 31.602 | OC12CCC1(O)C1NC21 | OC12CCC1(O)C1NC12 | false | CC12CCC1(C)C1CC12 | C1CC2C1C1NC21 | 127.143 | 29.8453 | -1.4036 | 3 | 3 |
93,423 | 2.66141 | 1.47592 | 1.13775 | 5.3015 | 82.91 | -0.1977 | -0.0031 | 0.1946 | 1,124.9003 | 0.161463 | -419.225318 | -419.21682 | -419.215876 | -419.258489 | 32.572 | CC1COC(=N)C=CN1 | CC1COC(=N)C=CN1 | true | CC1CCCC(C)CC1 | N=C1C=CNCCO1 | 126.159 | 35.4164 | 0.48567 | 3 | 2 |
129,376 | 4.58648 | 1.06542 | 0.86506 | 1.969 | 68.28 | -0.2432 | -0.0413 | 0.2019 | 1,239.6952 | 0.101851 | -470.008845 | -470.000946 | -470.000002 | -470.041512 | 29.761 | NC(=N)C1=CC(O)=NO1 | N=C(N)c1cc(O)no1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 127.103 | 29.1839 | -0.33573 | 4 | 3 |
62,156 | 2.22213 | 0.87467 | 0.68937 | 4.0564 | 77.88 | -0.2495 | -0.0213 | 0.2281 | 1,640.8367 | 0.168202 | -440.326941 | -440.316258 | -440.315314 | -440.36506 | 36.348 | CC(CCC=O)NC=O | CC(CCC=O)NC=O | true | CCCCC(C)CCC | 129.159 | 33.9597 | 0.1 | 2 | 1 | |
118,285 | 5.82422 | 0.53614 | 0.51046 | 3.9226 | 77.37 | -0.2734 | 0.0086 | 0.282 | 2,092.3928 | 0.179583 | -461.381678 | -461.370616 | -461.369672 | -461.419634 | 37.622 | CC(CCO)COC=O | CC(CCO)COC=O | true | CCCCC(C)CCC | 132.159 | 32.8828 | 0.1779 | 3 | 1 | |
28,808 | 3.09624 | 1.43909 | 1.11659 | 3.0452 | 83.73 | -0.2416 | -0.0714 | 0.1702 | 1,097.1696 | 0.125299 | -396.948421 | -396.940553 | -396.939609 | -396.980958 | 29.415 | CC1=CC=NC(=N)C=N1 | Cc1ccnc(=N)cn1 | false | CC1CCCC(C)CC1 | N=c1cncccn1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
116,330 | 2.9 | 1.3095 | 1.00276 | 0.4357 | 78.47 | -0.2357 | 0.0753 | 0.311 | 1,237.6949 | 0.183833 | -424.200244 | -424.191634 | -424.19069 | -424.233762 | 32.701 | COC1COCC2CC12 | COC1COCC2CC21 | false | CCC1CCCC2CC12 | C1CC2CC2CO1 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
3,240 | 7.13889 | 1.49615 | 1.36545 | 1.6933 | 64.19 | -0.2588 | 0.0985 | 0.3573 | 911.6136 | 0.14829 | -309.680487 | -309.67333 | -309.672386 | -309.712245 | 26.114 | C(C1CC1)C1CO1 | C1CC1CC1CO1 | false | C1CC1CC1CC1 | C1CC1CC1CO1 | 98.145 | 27.081 | 1.1853 | 1 | 0 |
126,603 | 5.61708 | 0.69272 | 0.67858 | 5.3159 | 74.08 | -0.3152 | -0.042 | 0.2732 | 1,692.2204 | 0.14775 | -431.407065 | -431.398133 | -431.397189 | -431.443252 | 30.522 | CCCCN1N=NN=N1 | CCCCn1nnnn1 | false | CCCCC1CCCC1 | n1nn[nH]n1 | 127.151 | 30.52 | -0.1318 | 5 | 0 |
30,918 | 2.16737 | 1.66142 | 1.00199 | 1.7741 | 72.17 | -0.2001 | 0.02 | 0.2201 | 1,156.4323 | 0.136879 | -455.178988 | -455.170076 | -455.169132 | -455.212604 | 32.453 | CN1C=NC(O)=C1CO | Cn1cnc(O)c1CO | false | CCC1C(C)CCC1C | c1c[nH]cn1 | 128.131 | 30.7956 | -0.382 | 4 | 2 |
118,941 | 2.47031 | 1.37844 | 1.11642 | 2.9753 | 69.02 | -0.2375 | 0.0252 | 0.2627 | 1,146.5817 | 0.146505 | -476.223945 | -476.214579 | -476.213635 | -476.258239 | 33.827 | COCC1(O)CNC1=O | COCC1(O)CNC1=O | true | CCCC1(C)CCC1C | O=C1CCN1 | 131.131 | 29.8355 | -1.5063 | 3 | 2 |
2,180 | 3.60712 | 2.7382 | 1.79845 | 0.7072 | 59.22 | -0.252 | 0.0647 | 0.3167 | 732.0326 | 0.149853 | -346.865438 | -346.858287 | -346.857343 | -346.896859 | 26.8 | OC1CCCC1O | OC1CCCC1O | true | CC1CCCC1C | C1CCCC1 | 102.133 | 25.8646 | -0.1079 | 2 | 2 |
27,195 | 3.33588 | 1.54548 | 1.07014 | 0.7601 | 83.93 | -0.1966 | -0.0022 | 0.1944 | 1,099.1067 | 0.137697 | -384.7348 | -384.727416 | -384.726472 | -384.766578 | 28.791 | CC1=C2C=CCC2=CO1 | Cc1occ2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cocc2C1 | 120.151 | 36.183 | 2.15732 | 1 | 0 |
47,561 | 2.71498 | 1.63486 | 1.1135 | 2.9904 | 68.87 | -0.261 | -0.0069 | 0.2541 | 1,063.5755 | 0.136399 | -458.962716 | -458.955038 | -458.954094 | -458.995692 | 29.088 | O=C1CCOC2CC2O1 | O=C1CCOC2CC2O1 | true | CC1CCCC2CC2C1 | O=C1CCOC2CC2O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
25,810 | 4.17654 | 1.12433 | 0.89077 | 2.9759 | 71.66 | -0.245 | -0.0386 | 0.2064 | 1,249.3003 | 0.11285 | -454.022724 | -454.014164 | -454.01322 | -454.056434 | 30.345 | CC1=CN=C(O1)C(N)=O | Cc1cnc(C(N)=O)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 126.115 | 29.7579 | 0.08192 | 3 | 1 |
5,481 | 3.69219 | 1.91012 | 1.25886 | 2.6066 | 61.3 | -0.2299 | -0.0459 | 0.184 | 865.9852 | 0.085859 | -414.718711 | -414.712177 | -414.711233 | -414.74954 | 23.948 | OC1=C(NC=N1)C=O | O=Cc1[nH]cnc1O | false | CCC1CCCC1C | c1c[nH]cn1 | 112.088 | 25.64 | -0.0722 | 3 | 2 |
56,117 | 4.40692 | 0.7715 | 0.67593 | 1.8075 | 71.1 | -0.2543 | -0.0696 | 0.1848 | 1,566.574 | 0.110551 | -453.961185 | -453.951645 | -453.9507 | -453.996806 | 33.617 | NC(=O)NCC(=O)C#C | C#CC(=O)CNC(N)=O | false | CCC(C)CCC(C)C | 126.115 | 31.4261 | -1.143 | 2 | 2 | |
104,333 | 2.16102 | 1.49195 | 1.1562 | 0.9728 | 87.84 | -0.2297 | 0.0317 | 0.2614 | 1,223.7509 | 0.204137 | -388.306033 | -388.295903 | -388.294959 | -388.34061 | 37.989 | COC1(C)CCC=C1C | COC1(C)CCC=C1C | true | CCC1(C)CCCC1C | C1=CCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
105,051 | 2.4791 | 1.33558 | 1.02826 | 1.3733 | 85.21 | -0.2412 | 0.0746 | 0.3158 | 1,275.2371 | 0.204535 | -388.260289 | -388.250611 | -388.249667 | -388.294547 | 38.199 | CCC1(CC1)C1(O)CC1 | CCC1(C2(O)CC2)CC1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CC1 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
94,601 | 3.23903 | 1.02939 | 0.84092 | 5.2788 | 68.94 | -0.2328 | 0.0389 | 0.2717 | 1,342.9106 | 0.14681 | -476.232121 | -476.222688 | -476.221744 | -476.26747 | 33.745 | NC(=O)CC1OCC1O | NC(=O)CC1OCC1O | true | CC(C)CC1CCC1C | C1COC1 | 131.131 | 29.5582 | -1.3785 | 3 | 2 |
33,705 | 3.78741 | 1.49405 | 1.25146 | 1.0429 | 83.91 | -0.2207 | 0.0087 | 0.2294 | 1,011.2127 | 0.136673 | -347.490891 | -347.483877 | -347.482933 | -347.521895 | 29.317 | C#CC12C=CC3CC1C23 | C#CC12C=CC3CC1C32 | false | CCC12CCC3CC1C32 | C1=CC2C3CC1C23 | 116.163 | 35.493 | 1.4417 | 0 | 0 |
75,451 | 1.99859 | 1.58951 | 1.32323 | 1.1888 | 83.39 | -0.2379 | 0.0138 | 0.2517 | 1,110.2277 | 0.157111 | -385.872956 | -385.863462 | -385.862518 | -385.906854 | 35.822 | CC1=CCCC1(O)C#C | C#CC1(O)CCC=C1C | false | CCC1(C)CCCC1C | C1=CCCC1 | 122.167 | 36.7738 | 1.0908 | 1 | 1 |
41,686 | 3.95535 | 1.53087 | 1.2824 | 0.9651 | 72.32 | -0.2245 | 0.012 | 0.2365 | 980.2059 | 0.137903 | -421.808397 | -421.801706 | -421.800762 | -421.839241 | 27.147 | C1OC2C3C=CCC23O1 | C1=CC2C3OCOC23C1 | false | C1CC2C3CCCC23C1 | C1=CC2C3OCOC23C1 | 124.139 | 30.803 | 0.6878 | 2 | 0 |
6,494 | 3.85115 | 1.34957 | 1.30081 | 3.6666 | 68.52 | -0.2384 | 0.0546 | 0.293 | 1,035.6588 | 0.153186 | -381.152506 | -381.143551 | -381.142607 | -381.18602 | 33.176 | CC1(CC1)NC(N)=O | CC1(NC(N)=O)CC1 | false | CC(C)CC1(C)CC1 | C1CC1 | 114.148 | 30.3581 | 0.2072 | 1 | 2 |
125,401 | 2.59762 | 1.57942 | 0.98952 | 0.7434 | 73.46 | -0.2423 | -0.0304 | 0.2119 | 1,140.3583 | 0.125124 | -434.078732 | -434.070311 | -434.069367 | -434.111969 | 31.263 | CC1=CON=C1C(N)=N | Cc1conc1C(=N)N | false | CC(C)C1CCCC1C | c1cnoc1 | 125.131 | 32.2561 | 0.26709 | 3 | 2 |
108,658 | 2.31752 | 1.58067 | 0.96018 | 3.9545 | 75.97 | -0.2045 | 0.0032 | 0.2077 | 1,177.1719 | 0.137099 | -455.169863 | -455.161115 | -455.160171 | -455.203353 | 32.548 | NC1=C(CO)C(=N)OC1 | N=C1OCC(N)=C1CO | false | CCC1C(C)CCC1C | N=C1C=CCO1 | 128.131 | 31.9779 | -0.80103 | 4 | 3 |
63,614 | 2.93621 | 1.05789 | 0.95587 | 2.0021 | 78.63 | -0.26 | -0.0588 | 0.2012 | 1,283.3009 | 0.132014 | -421.793001 | -421.783393 | -421.782449 | -421.827487 | 35.368 | CC1(O)CC1C(=O)C#C | C#CC(=O)C1CC1(C)O | false | CCC(C)C1CC1(C)C | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
128,777 | 3.48017 | 1.03181 | 0.8083 | 4.0921 | 68.56 | -0.2226 | 0.0022 | 0.2248 | 1,365.5827 | 0.124603 | -471.187578 | -471.178841 | -471.177897 | -471.222233 | 30.57 | COCC1=C(O)N=NN1 | COCc1[nH]nnc1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 129.119 | 28.7605 | -0.3433 | 4 | 2 |
69,687 | 3.1321 | 1.21224 | 1.15359 | 3.116 | 80.35 | -0.2162 | -0.0244 | 0.1917 | 1,161.2101 | 0.157607 | -385.82206 | -385.813674 | -385.81273 | -385.855462 | 32.261 | CC12CC1C1C(C=O)C21 | CC12CC1C1C(C=O)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1C1CC21 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
28,645 | 5.8525 | 1.02953 | 0.88028 | 4.8761 | 80.14 | -0.2723 | -0.0823 | 0.1899 | 1,242.3167 | 0.102293 | -395.796663 | -395.788954 | -395.78801 | -395.829675 | 27.456 | CC1=NC=C(N=C1)C#N | Cc1cnc(C#N)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 119.127 | 31.484 | 0.6567 | 3 | 0 |
117,684 | 2.55046 | 1.07954 | 0.94769 | 1.143 | 75.36 | -0.2594 | 0.0812 | 0.3406 | 1,365.8936 | 0.179442 | -461.330202 | -461.319924 | -461.318979 | -461.365516 | 37.372 | COCC(C)(O)C1CO1 | COCC(C)(O)C1CO1 | true | CCCC(C)(C)C1CC1 | C1CO1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
5,657 | 5.44656 | 2.28515 | 1.60976 | 1.7223 | 61.5 | -0.2026 | 0.0002 | 0.2027 | 714.2851 | 0.087839 | -377.557247 | -377.551846 | -377.550902 | -377.586527 | 21.32 | N1C=CC2=C1N=CO2 | c1cc2ocnc2[nH]1 | false | C1CC2CCCC2C1 | c1cc2ocnc2[nH]1 | 108.1 | 28.3597 | 1.1559 | 2 | 1 |
45,986 | 3.35013 | 1.29025 | 1.00715 | 1.1991 | 72.43 | -0.2407 | -0.0487 | 0.192 | 1,129.1791 | 0.125581 | -437.941022 | -437.933187 | -437.932243 | -437.973925 | 29.471 | O=C1CNC(=O)C=CC1 | O=C1CC=CC(=O)NC1 | false | CC1CCCC(C)CC1 | O=C1CC=CC(=O)NC1 | 125.127 | 31.7737 | -0.3684 | 2 | 1 |
19,498 | 3.19757 | 1.92881 | 1.77485 | 4.1898 | 71.3 | -0.2816 | 0.0311 | 0.3128 | 833.6585 | 0.145219 | -326.749513 | -326.742658 | -326.741714 | -326.78054 | 26.474 | N#CC1C2CCCC12 | N#CC1C2CCCC12 | true | CCC1C2CCCC12 | C1CC2CC2C1 | 107.156 | 29.934 | 1.55608 | 1 | 0 |
84,071 | 2.28581 | 1.62243 | 1.04361 | 0.7929 | 78.56 | -0.2346 | -0.0512 | 0.1834 | 1,172.6006 | 0.159334 | -419.258909 | -419.249647 | -419.248702 | -419.292803 | 34.857 | CC1N=C(N)C(=O)C1C | CC1N=C(N)C(=O)C1C | true | CC1CC(C)C(C)C1C | O=C1C=NCC1 | 126.159 | 35.2554 | -0.0491 | 3 | 1 |
93,789 | 2.85116 | 1.31588 | 0.97424 | 3.5977 | 76.56 | -0.2576 | 0.0246 | 0.2822 | 1,238.6303 | 0.171828 | -440.314451 | -440.305583 | -440.304639 | -440.348105 | 33.821 | CC1CCC(O)C(=N)O1 | CC1CCC(O)C(=N)O1 | true | CC1CCC(C)C(C)C1 | N=C1CCCCO1 | 129.159 | 33.5145 | 0.52347 | 3 | 2 |
17,991 | 4.27259 | 1.71928 | 1.47453 | 5.8236 | 65.31 | -0.2348 | 0.0187 | 0.2536 | 857.0698 | 0.121026 | -358.791606 | -358.784859 | -358.783914 | -358.822652 | 25.636 | N#CC1NC2CNC12 | N#CC1NC2CNC12 | true | CCC1CC2CCC12 | C1NC2CNC12 | 109.132 | 28.1154 | -1.17782 | 3 | 2 |
125,994 | 3.83871 | 1.40168 | 1.1751 | 3.6732 | 78.11 | -0.1967 | 0.0418 | 0.2385 | 1,073.4652 | 0.151704 | -398.151454 | -398.144071 | -398.143127 | -398.183337 | 28.877 | CC1CN2N=CC=C2N1 | CC1Cn2nccc2N1 | false | CC1CC2CCCC2C1 | c1cc2n(n1)CCN2 | 123.159 | 35.3117 | 0.6971 | 3 | 1 |
39,663 | 3.90451 | 1.08186 | 0.93025 | 1.5573 | 83.11 | -0.2318 | 0.0293 | 0.2611 | 1,306.5653 | 0.18417 | -387.084319 | -387.075987 | -387.075043 | -387.118253 | 31.328 | C1CC(O1)C1CC=CC1 | C1=CCC(C2CCO2)C1 | false | C1CCC(C2CCC2)C1 | C1=CCC(C2CCO2)C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
24,075 | 7.26218 | 0.78119 | 0.71002 | 4.4201 | 73.04 | -0.2092 | 0.0171 | 0.2263 | 1,479.8189 | 0.114892 | -413.028455 | -413.020317 | -413.019373 | -413.062252 | 29.149 | N#CCNC1=NC=CN1 | N#CCNc1ncc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 122.131 | 32.6904 | 0.34518 | 3 | 2 |
38,450 | 4.03012 | 1.28136 | 1.19361 | 1.717 | 70.68 | -0.239 | 0.0678 | 0.3067 | 1,070.6077 | 0.148943 | -439.027906 | -439.020522 | -439.019578 | -439.060391 | 28.39 | C1C2N1CC21COCO1 | C1OCC2(CN3CC32)O1 | false | C1CCC2(C1)CC1CC12 | C1OCC2(CN3CC32)O1 | 127.143 | 29.996 | -0.5727 | 3 | 0 |
96,083 | 2.65483 | 1.52061 | 1.11196 | 2.3145 | 78.68 | -0.2518 | 0.0855 | 0.3373 | 1,166.6132 | 0.182256 | -424.228538 | -424.219803 | -424.218859 | -424.261447 | 34.019 | CC1OCCC2(C)OC12 | CC1OCCC2(C)OC12 | true | CC1CCCC2(C)CC12 | C1CC2OC2CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
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