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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
15,425 | 4.70959 | 0.82594 | 0.76154 | 1.3482 | 79.48 | -0.2567 | 0.0792 | 0.336 | 1,566.3038 | 0.199222 | -350.191056 | -350.18122 | -350.180276 | -350.226301 | 35.294 | CCCC1CC1CO | CCCC1CC1CO | true | CCCC1CC1CC | C1CC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
30,225 | 3.66556 | 1.29956 | 1.01069 | 1.6998 | 72.51 | -0.1958 | 0.0384 | 0.2342 | 1,136.336 | 0.126495 | -434.050629 | -434.042595 | -434.041651 | -434.083474 | 29.842 | NC1CN2C1=NC=C2O | NC1Cn2c(O)cnc21 | false | CC1CC2C(C)CCC12 | c1cn2c(n1)CC2 | 125.131 | 30.8202 | -0.3979 | 4 | 2 |
50,392 | 5.98348 | 0.8712 | 0.76773 | 0.5599 | 76.08 | -0.2584 | -0.0615 | 0.1968 | 1,370.7185 | 0.113612 | -416.856352 | -416.848241 | -416.847297 | -416.890106 | 28.497 | O=CN1CC=C(C1)C#N | N#CC1=CCN(C=O)C1 | false | CCC1CCC(CC)C1 | C1=CCNC1 | 122.127 | 31.333 | -0.09162 | 2 | 0 |
99,760 | 2.00948 | 1.34745 | 1.04132 | 2.0128 | 72.02 | -0.2334 | 0.0218 | 0.2552 | 1,259.7841 | 0.16884 | -477.447551 | -477.436881 | -477.435937 | -477.484305 | 38.02 | COC(C(C)O)C(N)=O | COC(C(N)=O)C(C)O | false | CCC(C(C)C)C(C)C | 133.147 | 31.6722 | -1.1325 | 3 | 2 | |
15,346 | 6.27068 | 0.89996 | 0.85862 | 4.6483 | 73.29 | -0.2633 | 0.0375 | 0.3008 | 1,353.9066 | 0.15381 | -343.980117 | -343.971348 | -343.970403 | -344.014324 | 31.026 | CCC1NC1CC#N | CCC1NC1CC#N | true | CCCC1CC1CC | C1CN1 | 110.16 | 31.2327 | 0.65048 | 2 | 1 |
33,875 | 3.39013 | 1.52976 | 1.31644 | 1.9626 | 78.21 | -0.2374 | 0.0417 | 0.2791 | 992.5352 | 0.136668 | -384.601032 | -384.593998 | -384.593054 | -384.63219 | 29.196 | C#CC12CC1C1CC2O1 | C#CC12CC1C1CC2O1 | true | CCC12CC1C1CC2C1 | C1C2OC1C1CC21 | 120.151 | 32.651 | 0.797 | 1 | 0 |
98,778 | 3.25624 | 1.09499 | 1.01598 | 4.7369 | 72.37 | -0.2425 | -0.0209 | 0.2215 | 1,225.1834 | 0.14731 | -439.045288 | -439.036867 | -439.035923 | -439.079197 | 31.484 | OCC(=O)C1CC2NC12 | O=C(CO)C1CC2NC21 | false | CCC(C)C1CC2CC21 | C1CC2NC12 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
10,739 | 2.52594 | 1.91314 | 1.56931 | 4.2259 | 67.75 | -0.2803 | 0.0338 | 0.3141 | 916.9467 | 0.140321 | -363.858962 | -363.850318 | -363.849373 | -363.891834 | 31.305 | CC(C)(C#N)C1CO1 | CC(C)(C#N)C1CO1 | true | CCC(C)(C)C1CC1 | C1CO1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
18,926 | 3.66751 | 2.72851 | 2.09711 | 2.699 | 52.56 | -0.2336 | -0.0401 | 0.1935 | 642.6294 | 0.084615 | -418.411934 | -418.406694 | -418.40575 | -418.441226 | 20.863 | O=C1C2OC3C2OC13 | O=C1C2OC3C1OC23 | false | CC1C2CC3C1CC23 | O=C1C2OC3C1OC23 | 112.084 | 22.329 | -0.8961 | 3 | 0 |
120,759 | 3.48964 | 0.75556 | 0.66862 | 0.6827 | 88.12 | -0.221 | 0.0774 | 0.2983 | 1,771.69 | 0.205622 | -384.411103 | -384.401153 | -384.400209 | -384.446989 | 36.389 | CCCN1CC1C1CN1 | CCCN1CC1C1CN1 | true | CCCC1CC1C1CC1 | C1NC1C1CN1 | 126.203 | 37.4427 | 0.0524 | 2 | 1 |
132,665 | 3.14084 | 1.31701 | 0.92792 | 1.6508 | 68.32 | -0.2045 | -0.0046 | 0.1999 | 1,142.3323 | 0.100783 | -481.853416 | -481.845914 | -481.84497 | -481.885092 | 29.431 | OC1=CC=C(O)C(F)=C1 | Oc1ccc(O)c(F)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 128.102 | 29.7296 | 1.2369 | 2 | 2 |
105,462 | 2.66244 | 0.94525 | 0.78709 | 4.9144 | 76.63 | -0.2477 | 0.0263 | 0.274 | 1,465.6701 | 0.158717 | -419.185871 | -419.17621 | -419.175266 | -419.221195 | 34.983 | OCC1(CC1)NCC#N | N#CCNC1(CO)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 126.159 | 32.6665 | -0.37552 | 3 | 2 |
22,816 | 2.75505 | 1.43845 | 1.01277 | 1.4136 | 76.51 | -0.2454 | -0.0016 | 0.2437 | 1,160.2404 | 0.148119 | -439.053889 | -439.045569 | -439.044624 | -439.0869 | 32.364 | ON=C1CCC=CC1O | ON=C1CCC=CC1O | true | CCC1CCCCC1C | N=C1CC=CCC1 | 127.143 | 33.6023 | 0.5275 | 3 | 2 |
71,507 | 2.99593 | 1.51529 | 1.40162 | 2.0119 | 71.98 | -0.2309 | -0.0214 | 0.2096 | 985.2866 | 0.135585 | -421.795681 | -421.788371 | -421.787426 | -421.827288 | 29.078 | CC12OC3C1CC(=O)C23 | CC12OC3C1CC(=O)C32 | false | CC1CC2C3CC2(C)C13 | O=C1CC2C3OC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
5,054 | 3.69287 | 2.3013 | 1.58165 | 4.2649 | 63.91 | -0.2571 | -0.0954 | 0.1618 | 756.6912 | 0.085639 | -377.546654 | -377.540558 | -377.539614 | -377.576931 | 22.542 | O=C1C=CC=NC=N1 | O=c1cccncn1 | false | CC1CCCCCC1 | O=c1cccncn1 | 108.1 | 28.302 | -0.1632 | 3 | 0 |
129,842 | 3.87551 | 1.06559 | 0.83716 | 1.4851 | 76.58 | -0.1916 | 0.0235 | 0.2151 | 1,310.2147 | 0.12727 | -430.26796 | -430.259428 | -430.258484 | -430.301279 | 31.579 | NC1=CC(NC=N)=NN1 | N=CNc1cc(N)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 125.135 | 35.4065 | 0.01087 | 3 | 4 |
80,799 | 1.92097 | 1.70212 | 1.21462 | 5.4088 | 78.22 | -0.2484 | 0.0116 | 0.26 | 1,109.3091 | 0.148515 | -398.065595 | -398.05694 | -398.055995 | -398.098668 | 32.827 | CC1C2NC1(C#N)C2N | CC1C2NC1(C#N)C2N | true | CCC12CC(C1C)C2C | C1C2CC1N2 | 123.159 | 32.4071 | -0.80242 | 3 | 2 |
33,069 | 4.32224 | 0.79467 | 0.70705 | 3.8246 | 79.5 | -0.2104 | 0.0338 | 0.2442 | 1,605.1804 | 0.159772 | -419.254143 | -419.244616 | -419.243672 | -419.289617 | 33.965 | CC1=NC(CCO)=CN1 | Cc1nc(CCO)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 34.1145 | 0.25292 | 2 | 2 |
6,807 | 6.42249 | 0.65417 | 0.61815 | 2.3805 | 76.42 | -0.2496 | 0.0715 | 0.3211 | 1,856.0025 | 0.197593 | -387.334199 | -387.323661 | -387.322717 | -387.370339 | 36.75 | COCCCC(C)O | COCCCC(C)O | true | CCCCCC(C)C | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
113,425 | 3.12411 | 1.04629 | 0.90387 | 2.0395 | 74.6 | -0.2541 | 0.0205 | 0.2746 | 1,315.521 | 0.146616 | -439.059657 | -439.050921 | -439.049977 | -439.093488 | 32.675 | OCC1CC11CC(=N)O1 | N=C1CC2(CC2CO)O1 | false | CCC1CC12CC(C)C2 | N=C1CC2(CC2)O1 | 127.143 | 31.3525 | 0.13497 | 3 | 2 |
118,082 | 3.73906 | 0.69003 | 0.60681 | 2.1315 | 71.75 | -0.2569 | 0.0592 | 0.3161 | 1,807.7637 | 0.179504 | -498.479392 | -498.468127 | -498.467183 | -498.516323 | 39.92 | OCCC(O)C(O)CO | OCCC(O)C(O)CO | true | CCCC(C)C(C)CC | 136.147 | 30.8022 | -1.9171 | 4 | 4 | |
13,990 | 5.43743 | 1.07474 | 1.00436 | 2.1308 | 67.73 | -0.2316 | 0.0735 | 0.3051 | 1,175.8422 | 0.153141 | -384.884901 | -384.876786 | -384.875841 | -384.917873 | 29.783 | OCCC12CC1OC2 | OCCC12COC1C2 | false | CCCC12CCC1C2 | C1OC2CC12 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
83,739 | 2.58012 | 1.57104 | 1.31349 | 1.4113 | 81.62 | -0.2323 | 0.0851 | 0.3174 | 1,082.0894 | 0.183186 | -387.062468 | -387.054127 | -387.053183 | -387.095252 | 32.752 | CC1C2OCC3(CC3)C12 | CC1C2OCC3(CC3)C12 | true | CC1C2CCC3(CC3)C12 | C1C2OCC3(CC3)C12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
33,762 | 2.48297 | 1.6686 | 1.27904 | 2.9545 | 71.02 | -0.2699 | -0.0175 | 0.2524 | 997.0629 | 0.112536 | -416.705267 | -416.697912 | -416.696968 | -416.737115 | 28.298 | N#CC12CC(O1)C21CN1 | N#CC12CC(O1)C21CN1 | true | CCC12CC(C1)C21CC1 | C1C2OC1C21CN1 | 122.127 | 28.5677 | -0.60672 | 3 | 1 |
27,245 | 3.21072 | 1.49509 | 1.04743 | 1.7724 | 79.92 | -0.1839 | 0.0308 | 0.2147 | 1,133.2922 | 0.15016 | -401.977843 | -401.970046 | -401.969102 | -402.010131 | 30.05 | CC1=C2CCNC2=CO1 | Cc1occ2c1CCN2 | false | CC1CCC2CCCC12 | c1occ2c1CCN2 | 123.155 | 35.6387 | 1.55602 | 2 | 1 |
58,473 | 2.34939 | 1.24782 | 1.09663 | 1.4778 | 82.03 | -0.243 | 0.0702 | 0.3132 | 1,272.1972 | 0.201649 | -425.416363 | -425.405169 | -425.404225 | -425.451843 | 41.998 | CC(O)C1(C)CC1(C)O | CC(O)C1(C)CC1(C)O | true | CC(C)C1(C)CC1(C)C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
11,126 | 6.6141 | 0.96348 | 0.91721 | 2.8786 | 69.88 | -0.2487 | -0.021 | 0.2276 | 1,264.8314 | 0.151926 | -384.926844 | -384.918218 | -384.917274 | -384.960796 | 30.289 | COC1CC(C1)C=O | COC1CC(C=O)C1 | false | CCC1CC(CC)C1 | C1CCC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
68,022 | 2.62004 | 1.72912 | 1.32614 | 1.41 | 85.75 | -0.2253 | 0.093 | 0.3184 | 1,072.4611 | 0.195032 | -367.171923 | -367.163829 | -367.162884 | -367.203646 | 33.839 | CC12CC(C)(C1)N1CC21 | CC12CC(C)(C1)N1CC12 | false | CC12CC(C)(C1)C1CC12 | C1C2CC1N1CC21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
26,107 | 3.10283 | 1.25173 | 1.11249 | 4.2254 | 83.34 | -0.2172 | 0.0376 | 0.2548 | 1,199.8158 | 0.183041 | -383.317464 | -383.308379 | -383.307435 | -383.351191 | 35.044 | CC(C)(C)N1C=CN=C1 | CC(C)(C)n1ccnc1 | false | CC(C)(C)C1CCCC1 | c1c[nH]cn1 | 124.187 | 37.223 | 1.6381 | 2 | 0 |
22,870 | 3.13444 | 1.28172 | 0.94147 | 2.4072 | 66.53 | -0.2653 | -0.0237 | 0.2416 | 1,167.9164 | 0.111896 | -491.044266 | -491.035874 | -491.03493 | -491.077835 | 30.683 | ON=C1COC(=N)C1O | N=C1OCC(=NO)C1O | false | CCC1CCC(C)C1C | N=C1COC(=N)C1 | 130.103 | 28.907 | -0.81503 | 5 | 3 |
17,792 | 5.83687 | 1.0677 | 1.05777 | 0.7585 | 72.26 | -0.2267 | 0.0814 | 0.3081 | 1,172.5928 | 0.166623 | -364.969603 | -364.961828 | -364.960884 | -365.002434 | 29.067 | OCCC1C2CN1C2 | OCCC1C2CN1C2 | true | CCCC1C2CC1C2 | C1C2CN1C2 | 113.16 | 30.5538 | -0.3172 | 2 | 1 |
81,631 | 4.17567 | 0.93593 | 0.85096 | 2.7493 | 75.67 | -0.2563 | 0.0227 | 0.279 | 1,366.3523 | 0.147629 | -439.021905 | -439.013553 | -439.012609 | -439.055843 | 31.198 | OC1C2CC1C2OC=N | N=COC1C2CC1C2O | false | CCCC1C2CC1C2C | C1C2CC1C2 | 127.143 | 31.2605 | -0.01073 | 3 | 2 |
61,736 | 2.83276 | 0.71082 | 0.58588 | 2.2942 | 75.06 | -0.281 | -0.078 | 0.203 | 1,778.2267 | 0.108483 | -457.756833 | -457.746806 | -457.745861 | -457.794303 | 32.515 | CC(OC=O)C#CC=O | CC(C#CC=O)OC=O | false | CCCCC(C)CCC | 126.111 | 30.451 | -0.2498 | 3 | 0 | |
122,440 | 4.32074 | 0.5855 | 0.56244 | 1.2722 | 90.77 | -0.245 | 0.0792 | 0.3242 | 2,109.2033 | 0.22632 | -389.489319 | -389.478072 | -389.477128 | -389.526171 | 41.404 | CCCCC1CC1(C)O | CCCCC1CC1(C)O | true | CCCCC1CC1(C)C | C1CC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
48,680 | 3.53284 | 1.2587 | 1.08101 | 2.2867 | 69.8 | -0.2612 | -0.0417 | 0.2195 | 1,100.4949 | 0.123967 | -437.904461 | -437.896626 | -437.895681 | -437.937425 | 28.978 | O=CC12CN1C(=O)CC2 | O=CC12CCC(=O)N1C2 | false | CCC12CCC(C)C1C2 | O=C1CCC2CN12 | 125.127 | 29.742 | -0.4399 | 2 | 0 |
127,859 | 3.86918 | 1.13217 | 0.88071 | 2.993 | 80.7 | -0.1964 | -0.0326 | 0.1638 | 1,265.674 | 0.125041 | -434.069223 | -434.060829 | -434.059885 | -434.102294 | 31.133 | CN=C1C=NNC(O)=C1 | CN=c1cn[nH]c(O)c1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]nc1 | 125.131 | 31.7395 | -0.3542 | 3 | 2 |
62,302 | 3.4181 | 1.46613 | 1.18114 | 3.293 | 72.18 | -0.2527 | 0.0226 | 0.2753 | 1,024.0291 | 0.123521 | -400.665673 | -400.65825 | -400.657306 | -400.697424 | 28.842 | CC1(C#N)C2C3OC2C13 | CC1(C#N)C2C3OC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3OC2C13 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
11,319 | 4.26188 | 1.52621 | 1.20129 | 2.8616 | 76.03 | -0.2309 | -0.0243 | 0.2066 | 1,027.2765 | 0.141866 | -363.890163 | -363.882064 | -363.88112 | -363.923309 | 29.077 | CN=C1OC(C)C=C1 | CN=C1C=CC(C)O1 | false | CCC1CCC(C)C1 | N=C1C=CCO1 | 111.144 | 33.046 | 0.9896 | 2 | 0 |
108,389 | 2.3738 | 1.43643 | 1.10358 | 5.3027 | 73.81 | -0.2408 | 0.0284 | 0.2693 | 1,138.4957 | 0.135563 | -417.956614 | -417.947951 | -417.947007 | -417.990351 | 31.545 | CNC12COC1C2C#N | CNC12COC1C2C#N | true | CCC1C2CCC12CC | C1OC2CC12 | 124.143 | 30.6337 | -0.50322 | 3 | 1 |
23,529 | 2.39749 | 1.54418 | 1.2311 | 0.1945 | 79.75 | -0.2224 | 0.0205 | 0.2429 | 1,097.6663 | 0.159993 | -419.125677 | -419.117452 | -419.116508 | -419.158175 | 32.168 | CN1C2CCC1C2=NO | CN1C2CCC1C2=NO | true | CCC1C2CCC1C2C | N=C1C2CCC1N2 | 126.159 | 33.7945 | 0.293 | 3 | 1 |
41,354 | 2.81783 | 1.8855 | 1.6802 | 1.4475 | 73.79 | -0.2376 | 0.0671 | 0.3046 | 902.2066 | 0.162394 | -422.975647 | -422.969144 | -422.968199 | -423.006089 | 27.871 | C1CC23COC(CO2)C13 | C1OC23CCC2C1OC3 | false | C1CC23CCC1C2CC3 | C1OC23CCC2C1OC3 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
123,961 | 3.61072 | 1.71315 | 1.19924 | 5.6224 | 59.56 | -0.2637 | -0.0367 | 0.227 | 933.7302 | 0.09141 | -489.826844 | -489.82064 | -489.819695 | -489.857564 | 23.938 | C1COC2=NON=C2O1 | C1COc2nonc2O1 | false | C1CCC2CCCC2C1 | C1COc2nonc2O1 | 128.087 | 25.288 | -0.1592 | 5 | 0 |
28,435 | 3.08784 | 1.31167 | 0.92676 | 1.1855 | 85.16 | -0.1906 | 0.0177 | 0.2083 | 1,241.4618 | 0.148678 | -402.02561 | -402.016993 | -402.016049 | -402.058202 | 33.782 | CC1=CC=C(N)C=C1O | Cc1ccc(N)cc1O | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 123.155 | 37.2562 | 1.28282 | 2 | 2 |
20,412 | 4.69941 | 2.06778 | 1.48764 | 4.538 | 62.35 | -0.2877 | -0.0418 | 0.2459 | 798.0189 | 0.109816 | -378.693321 | -378.68745 | -378.686506 | -378.723329 | 22.691 | C1CC2=NON=C2C1 | C1Cc2nonc2C1 | false | C1CC2CCCC2C1 | C1Cc2nonc2C1 | 110.116 | 26.323 | 0.5583 | 3 | 0 |
1,797 | 4.13941 | 2.02691 | 1.71328 | 1.5296 | 53.63 | -0.2381 | 0.0649 | 0.303 | 762.3898 | 0.123072 | -382.756724 | -382.748887 | -382.747943 | -382.788277 | 28.819 | OCC1(O)CC1O | OCC1(O)CC1O | true | CCC1(C)CC1C | C1CC1 | 104.105 | 22.6594 | -1.5256 | 3 | 3 |
48,099 | 3.36152 | 1.11907 | 0.8486 | 0.3757 | 65.54 | -0.2581 | -0.0853 | 0.1727 | 1,243.3524 | 0.098456 | -473.846916 | -473.838429 | -473.837485 | -473.881237 | 29.141 | O=CC(=O)N1CC(=O)C1 | O=CC(=O)N1CC(=O)C1 | true | CCC(C)C1CC(C)C1 | O=C1CNC1 | 127.099 | 27.651 | -1.4034 | 3 | 0 |
96,341 | 2.11594 | 1.63938 | 1.3377 | 1.7693 | 80.65 | -0.244 | 0.0736 | 0.3175 | 1,122.1233 | 0.206191 | -425.444546 | -425.435269 | -425.434325 | -425.477585 | 37.167 | CC1(C)OCCCC1O | CC1(C)OCCCC1O | true | CC1CCCCC1(C)C | C1CCOCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
20,901 | 5.14241 | 1.41143 | 1.18819 | 3.0094 | 63.13 | -0.231 | 0.0134 | 0.2444 | 999.4277 | 0.120759 | -396.014922 | -396.007548 | -396.006604 | -396.047042 | 26.691 | CCN1C=NC(O)=N1 | CCn1cnc(O)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 113.12 | 27.3608 | 0.0036 | 4 | 1 |
19,442 | 3.05629 | 2.12125 | 1.57192 | 1.7139 | 71.96 | -0.2543 | 0.0707 | 0.3249 | 875.7252 | 0.15361 | -347.757331 | -347.749996 | -347.749052 | -347.788914 | 28.578 | C1CC11CCC11CO1 | C1CC12CCC21CO1 | false | C1CC12CCC21CC1 | C1CC12CCC21CO1 | 110.156 | 29.584 | 1.3294 | 1 | 0 |
24,023 | 4.27199 | 1.2193 | 1.03474 | 4.14 | 73.17 | -0.2403 | 0.005 | 0.2452 | 1,093.6926 | 0.103994 | -395.736288 | -395.729338 | -395.728394 | -395.768269 | 25.507 | N#CC1CN2C=NC=C12 | N#CC1Cn2cncc21 | false | CCC1CC2CCCC12 | c1ncn2c1CC2 | 119.127 | 30.581 | 0.50388 | 3 | 0 |
13,897 | 2.59333 | 1.60629 | 1.20691 | 1.4519 | 78.27 | -0.2519 | 0.0739 | 0.3258 | 1,119.3417 | 0.198084 | -350.197442 | -350.187308 | -350.186364 | -350.23221 | 36.878 | CC(O)C1C(C)C1C | CC(O)C1C(C)C1C | true | CC(C)C1C(C)C1C | C1CC1 | 114.188 | 33.4988 | 1.2692 | 1 | 1 |
112,141 | 2.89208 | 1.2966 | 1.02279 | 4.9602 | 67.89 | -0.2579 | -0.0685 | 0.1894 | 1,167.5797 | 0.123439 | -475.04627 | -475.037819 | -475.036875 | -475.080195 | 30.31 | COC1CC(=O)C(=N)O1 | COC1CC(=O)C(=N)O1 | true | CCC1CC(C)C(C)C1 | N=C1OCCC1=O | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
68,223 | 3.02783 | 1.67249 | 1.40674 | 1.2259 | 81.29 | -0.2282 | 0.0823 | 0.3105 | 1,015.2619 | 0.184065 | -387.067758 | -387.060285 | -387.059341 | -387.098951 | 31.767 | CC12CC(C1)C1CC1O2 | CC12CC(C1)C1CC1O2 | true | CC12CC3CC3C(C1)C2 | C1C2CC1C1CC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
49,528 | 4.56681 | 1.0547 | 0.95552 | 2.6575 | 71.08 | -0.2385 | -0.0264 | 0.2122 | 1,199.3638 | 0.123845 | -437.783548 | -437.776036 | -437.775092 | -437.815873 | 28.44 | O=CC1C2NC1C21CO1 | O=CC1C2NC1C21CO1 | true | CCC1C2CC1C21CC1 | C1C2NC1C21CO1 | 125.127 | 28.9487 | -1.0755 | 3 | 1 |
125,176 | 3.19089 | 1.51906 | 1.05607 | 2.4645 | 79.53 | -0.1866 | 0.0327 | 0.2193 | 1,125.9898 | 0.151078 | -398.153967 | -398.145885 | -398.144941 | -398.186884 | 30.346 | CC1=C2CCNC2=NN1 | Cc1[nH]nc2c1CCN2 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCN2 | 123.159 | 35.5184 | 0.68612 | 2 | 2 |
133,464 | 3.55233 | 1.21302 | 1.07362 | 5.5238 | 52.56 | -0.2513 | 0.0094 | 0.2606 | 1,048.1532 | 0.076235 | -563.212078 | -563.204959 | -563.204015 | -563.244757 | 25.847 | FC(F)(F)C1=CNC=N1 | FC(F)(F)c1c[nH]cn1 | false | CC(C)(C)C1CCCC1 | c1c[nH]cn1 | 136.076 | 23.5897 | 1.4285 | 1 | 1 |
19,928 | 3.76155 | 2.32206 | 1.94852 | 1.6186 | 66.1 | -0.2279 | 0.0766 | 0.3044 | 745.4048 | 0.145352 | -363.818855 | -363.812885 | -363.811941 | -363.84869 | 24.361 | C1C2C3COC3CN12 | C1OC2CN3CC3C12 | false | C1CC2C1CC1CC12 | C1OC2CN3CC3C12 | 111.144 | 28.591 | -0.3008 | 2 | 0 |
127,089 | 3.97991 | 1.04233 | 0.84418 | 3.4492 | 84.44 | -0.1875 | 0.0495 | 0.237 | 1,403.1012 | 0.171052 | -399.34639 | -399.336518 | -399.335574 | -399.38151 | 35.348 | CN(C)C1=CC(C)=NN1 | Cc1cc(N(C)C)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 125.175 | 37.6517 | 0.78412 | 2 | 1 |
125,886 | 3.62619 | 1.23509 | 1.08805 | 3.2778 | 76.53 | -0.2577 | 0.0081 | 0.2658 | 1,151.034 | 0.149954 | -398.140922 | -398.132963 | -398.132019 | -398.174161 | 29.461 | CC1CC1N1C=NC=N1 | CC1CC1n1cncn1 | false | CC1CC1C1CCCC1 | c1ncn(C2CC2)n1 | 123.159 | 32.84 | 0.859 | 3 | 0 |
63,865 | 2.24609 | 1.6343 | 1.28443 | 3.8676 | 77.18 | -0.2704 | 0.0142 | 0.2846 | 1,059.7456 | 0.146668 | -401.942152 | -401.933487 | -401.932543 | -401.974995 | 33.399 | CC1(O)CC2CC12C#N | CC1(O)CC2CC21C#N | false | CCC12CC1CC2(C)C | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
65,063 | 2.19423 | 1.73826 | 1.14335 | 1.6968 | 77.92 | -0.238 | 0.0352 | 0.2732 | 1,095.3801 | 0.145639 | -401.86317 | -401.854239 | -401.853294 | -401.896493 | 34.807 | OC1(CC1)C1(CN1)C#C | C#CC1(C2(O)CC2)CN1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CN1 | 123.155 | 33.7505 | -0.5135 | 2 | 2 |
14,932 | 4.51292 | 1.48874 | 1.16447 | 3.6583 | 69.71 | -0.2504 | -0.0568 | 0.1936 | 993.1445 | 0.131352 | -383.76104 | -383.753876 | -383.752932 | -383.792604 | 26.529 | O=CC1=CCCOC1 | O=CC1=CCCOC1 | true | CCC1CCCCC1 | C1=CCOCC1 | 112.128 | 29.583 | 0.532 | 2 | 0 |
70,191 | 3.47958 | 1.33241 | 1.12885 | 3.6981 | 72.65 | -0.2308 | 0.0222 | 0.253 | 1,106.6997 | 0.148117 | -439.10316 | -439.095053 | -439.094108 | -439.135557 | 31.641 | CC12CC1NC(=O)CO2 | CC12CC1NC(=O)CO2 | true | CC1CCC2(C)CC2C1 | O=C1COC2CC2N1 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
62,517 | 1.65695 | 1.55841 | 1.02009 | 3.1644 | 84.48 | -0.2421 | -0.0238 | 0.2183 | 1,260.8961 | 0.1555 | -385.863026 | -385.853065 | -385.852121 | -385.897559 | 36.765 | CC1(C)C(C=O)C1C#C | C#CC1C(C=O)C1(C)C | false | CCC1C(CC)C1(C)C | C1CC1 | 122.167 | 35.658 | 1.0907 | 1 | 0 |
21,278 | 4.67485 | 1.53255 | 1.1712 | 1.9955 | 68.54 | -0.2084 | 0.0311 | 0.2394 | 1,010.7672 | 0.131276 | -379.935454 | -379.927467 | -379.926523 | -379.968443 | 28.002 | COC1=NN(C)C=C1 | COc1ccn(C)n1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 112.132 | 29.76 | 0.4287 | 3 | 0 |
606 | 6.3441 | 3.06012 | 2.36016 | 1.2269 | 52.51 | -0.2506 | 0.0359 | 0.2864 | 545.6297 | 0.094612 | -269.177232 | -269.17084 | -269.169895 | -269.206904 | 23.083 | OC1CC1C#C | C#CC1CC1O | false | CCC1CC1C | C1CC1 | 82.102 | 22.9468 | 0.0004 | 1 | 1 |
88,387 | 2.12712 | 1.40822 | 1.25414 | 2.1429 | 75.83 | -0.2383 | 0.0107 | 0.249 | 1,137.5636 | 0.156832 | -419.179081 | -419.169209 | -419.168265 | -419.213348 | 36.399 | CN1CC1C(C)(O)C#N | CN1CC1C(C)(O)C#N | true | CCC(C)(C)C1CC1C | C1CN1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
83,505 | 3.06992 | 1.54527 | 1.50164 | 3.2734 | 59.9 | -0.2593 | -0.0096 | 0.2497 | 914.5847 | 0.114527 | -494.925155 | -494.918416 | -494.917472 | -494.956176 | 26.671 | OC1C2COC1C(=O)O2 | O=C1OC2COC1C2O | false | CC1CC2CCC1C2C | O=C1OC2COC1C2 | 130.099 | 25.6268 | -1.3285 | 4 | 1 |
41,109 | 3.04613 | 1.97775 | 1.79935 | 1.7484 | 75.22 | -0.2277 | -0.0135 | 0.2142 | 839.883 | 0.138197 | -384.607545 | -384.601489 | -384.600545 | -384.637397 | 26.627 | C1OC2C3C=CC12C=C3 | C1=CC23C=CC1C2OC3 | false | C1CC23CCC1C2CC3 | C1=CC23C=CC1C2OC3 | 120.151 | 33.943 | 1.1274 | 1 | 0 |
31,840 | 5.01278 | 0.9941 | 0.83633 | 2.809 | 82.06 | -0.1863 | -0.0127 | 0.1737 | 1,340.942 | 0.137484 | -418.065944 | -418.057571 | -418.056627 | -418.098832 | 31.595 | CNC1=NC=C(O)C=C1 | CNc1ccc(O)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 124.143 | 35.4485 | 0.8289 | 3 | 2 |
125,762 | 2.02452 | 1.88345 | 0.98231 | 3.0174 | 77.78 | -0.2095 | 0.0063 | 0.2158 | 1,141.7916 | 0.111273 | -416.789253 | -416.780454 | -416.77951 | -416.822477 | 32.656 | CC1=NOC(N)=C1C#C | C#Cc1c(C)noc1N | false | CCC1C(C)CCC1C | c1cnoc1 | 122.127 | 33.5874 | 0.54652 | 3 | 1 |
123,712 | 4.18251 | 1.65818 | 1.29542 | 5.1616 | 63.14 | -0.2653 | -0.0428 | 0.2225 | 897.1687 | 0.091098 | -452.671718 | -452.665878 | -452.664934 | -452.701876 | 23.551 | C1C2OC3=NON=C3C12 | C1C2Oc3nonc3C12 | false | C1CC2CC3CC3C2C1 | C1C2Oc3nonc3C12 | 124.099 | 26.072 | 0.3179 | 4 | 0 |
49,539 | 2.94651 | 1.20723 | 0.94244 | 2.603 | 72.65 | -0.2432 | -0.035 | 0.2082 | 1,198.3237 | 0.110187 | -420.519257 | -420.511351 | -420.510406 | -420.552088 | 29.576 | O=CC1C2OC1C2C#C | C#CC1C2OC1C2C=O | false | CCC1C2CC1C2CC | C1C2CC1O2 | 122.123 | 30.538 | -0.1681 | 2 | 0 |
2,189 | 3.83395 | 2.55504 | 1.75926 | 2.7873 | 61.81 | -0.2579 | 0.0309 | 0.2888 | 750.7001 | 0.136421 | -325.788368 | -325.781013 | -325.780069 | -325.819646 | 26.797 | CC1OC(=N)C1C | CC1OC(=N)C1C | true | CC1CC(C)C1C | N=C1CCO1 | 99.133 | 27.4377 | 1.01847 | 2 | 1 |
71,628 | 2.69695 | 1.62585 | 1.52625 | 2.6226 | 78.69 | -0.227 | 0.081 | 0.308 | 998.9876 | 0.17281 | -403.07941 | -403.071758 | -403.070814 | -403.111398 | 30.211 | CC12CN3C1COCC23 | CC12CN3C1COCC32 | false | CC12CC3C1CCCC32 | C1OCC2C3CN2C13 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
106,115 | 3.03666 | 1.33012 | 1.14532 | 1.931 | 79.29 | -0.2108 | 0.0806 | 0.2915 | 1,153.577 | 0.171156 | -403.069543 | -403.061077 | -403.060133 | -403.102608 | 32.611 | CN1C2C3CC1C23CO | CN1C2CC3C1C32CO | false | CCC12C3CC1C2C3C | C1C2NC3C1C23 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
84,707 | 3.02896 | 1.59685 | 1.13405 | 0.2873 | 75.1 | -0.2394 | 0.0003 | 0.2397 | 1,050.3861 | 0.137417 | -421.819409 | -421.812085 | -421.811141 | -421.851143 | 28.78 | OC1C=CC2OCC=C12 | OC1C=CC2OCC=C12 | true | CC1CCC2CCCC12 | C1=CC2OCC=C2C1 | 124.139 | 32.9698 | 0.2423 | 2 | 1 |
52,592 | 1.90039 | 1.28242 | 0.85353 | 5.0958 | 81.45 | -0.2577 | 0.0044 | 0.2621 | 1,379.4029 | 0.134025 | -380.816346 | -380.806549 | -380.805605 | -380.854416 | 33.465 | CC#CC(C#N)N1CC1 | CC#CC(C#N)N1CC1 | true | CCCC(CC)C1CC1 | C1CN1 | 120.155 | 34.424 | 0.21748 | 2 | 0 |
117,215 | 3.99997 | 0.72825 | 0.69917 | 2.387 | 77.37 | -0.2405 | -0.0175 | 0.223 | 1,681.3242 | 0.16882 | -440.270846 | -440.260615 | -440.259671 | -440.30712 | 36.182 | CC1NC1C(=O)CCO | CC1NC1C(=O)CCO | true | CCCC(C)C1CC1C | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
101,500 | 3.39019 | 0.7483 | 0.68587 | 3.2729 | 73.05 | -0.27 | -0.0315 | 0.2385 | 1,646.4543 | 0.144806 | -476.236803 | -476.226702 | -476.225758 | -476.273071 | 34.875 | CC(CO)N=COC=O | CC(CO)N=COC=O | true | CCCCCC(C)CC | 131.131 | 32.1888 | -0.4315 | 4 | 1 | |
119,349 | 3.85667 | 0.99082 | 0.95375 | 1.5466 | 78.6 | -0.2247 | 0.0776 | 0.3024 | 1,313.826 | 0.171866 | -403.065578 | -403.057246 | -403.056302 | -403.09907 | 31.808 | OCCC12C3CN1CC23 | OCCC12C3CN1CC32 | false | CCCC12C3CC1C2C3 | C1C2C3CN1C23 | 125.171 | 32.9868 | -0.3172 | 2 | 1 |
72,340 | 2.39639 | 2.26504 | 1.65064 | 2.92 | 66.79 | -0.2507 | 0.02 | 0.2707 | 864.589 | 0.124755 | -437.856527 | -437.849615 | -437.848671 | -437.887501 | 27.449 | CC12OC=NC1C1OC21 | CC12OC=NC1C1OC12 | false | CC12CCCC1C1CC12 | C1=NC2C(O1)C1OC21 | 125.127 | 30.431 | -0.0468 | 3 | 0 |
82,047 | 2.70252 | 1.4623 | 1.25016 | 1.7635 | 81.72 | -0.2478 | 0.0881 | 0.3359 | 1,116.785 | 0.182246 | -387.043146 | -387.034771 | -387.033827 | -387.075935 | 32.849 | CC1C2OC2C11CCC1 | CC1C2OC2C12CCC2 | false | CC1C2CC2C12CCC2 | C1CC2(C1)CC1OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
12,299 | 3.00241 | 2.28402 | 1.35908 | 5.0918 | 63.55 | -0.2544 | -0.0639 | 0.1905 | 870.1483 | 0.119911 | -399.82559 | -399.818499 | -399.817555 | -399.857764 | 26.074 | N=C1OCCCC1=O | N=C1OCCCC1=O | true | CC1CCCCC1C | N=C1OCCCC1=O | 113.116 | 27.9197 | 0.34317 | 3 | 1 |
13,081 | 3.66988 | 1.46224 | 1.10749 | 4.1226 | 72.98 | -0.2263 | 0.0332 | 0.2595 | 1,068.9707 | 0.153956 | -343.979558 | -343.97123 | -343.970286 | -344.01269 | 29.987 | CN1CCC1CC#N | CN1CCC1CC#N | true | CCCC1CCC1C | C1CNC1 | 110.16 | 31.265 | 0.60418 | 2 | 0 |
87,215 | 2.99557 | 0.98239 | 0.90955 | 1.7924 | 82.98 | -0.2374 | 0.0814 | 0.3189 | 1,424.6817 | 0.191866 | -404.304425 | -404.294413 | -404.293468 | -404.339753 | 36.788 | CC1OC1(C)CN1CC1 | CC1OC1(C)CN1CC1 | true | CC1CC1(C)CC1CC1 | C1OC1CN1CC1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
6,682 | 7.87859 | 0.75911 | 0.70768 | 3.4427 | 59.3 | -0.259 | -0.031 | 0.228 | 1,484.4916 | 0.116692 | -436.987359 | -436.978282 | -436.977338 | -437.02313 | 30.072 | NC(=O)OCCC=O | NC(=O)OCCC=O | true | CCCCCC(C)C | 117.104 | 26.2164 | -0.3293 | 3 | 1 | |
74,405 | 2.60104 | 1.51646 | 1.27989 | 3.2093 | 78.86 | -0.2309 | 0.0022 | 0.2331 | 1,080.9994 | 0.146766 | -401.935594 | -401.92709 | -401.926146 | -401.968426 | 32.266 | CC1=CC2(C)NC1C2=O | CC1=CC2(C)NC1C2=O | true | CC1CC2(C)CC1C2C | O=C1C2C=CC1N2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
38,750 | 2.22926 | 2.14594 | 1.71307 | 0.1434 | 86.46 | -0.2711 | 0.0742 | 0.3454 | 962.185 | 0.211706 | -351.18052 | -351.173796 | -351.172852 | -351.211051 | 29.825 | C1C2CC3CC2C1CC3 | C1CC2CC3CC1CC23 | false | C1CC2CC3CC1CC23 | C1CC2CC3CC1CC23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
14,860 | 2.78365 | 1.64112 | 1.10474 | 4.1832 | 73.77 | -0.2395 | 0.0244 | 0.2639 | 1,099.4557 | 0.16542 | -365.081372 | -365.072746 | -365.071802 | -365.115144 | 30.621 | CCC1CCN1C=O | CCC1CCN1C=O | true | CCC1CCC1CC | C1CNC1 | 113.16 | 31.466 | 0.6271 | 1 | 0 |
20,503 | 9.58189 | 1.03884 | 0.94275 | 3.0119 | 69.84 | -0.264 | -0.0544 | 0.2096 | 1,168.9816 | 0.083803 | -377.499679 | -377.492398 | -377.491454 | -377.534192 | 24.175 | CC#CC1=NC=NO1 | CC#Cc1ncno1 | false | CCCC1CCCC1 | c1ncon1 | 108.1 | 26.85 | 0.441 | 3 | 0 |
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 |
108,363 | 2.38919 | 1.46169 | 1.13124 | 1.8887 | 78.72 | -0.237 | 0.0739 | 0.3109 | 1,178.199 | 0.181007 | -424.185316 | -424.175864 | -424.174919 | -424.218996 | 36.079 | CC1(C)C2COC12CO | CC1(C)C2COC21CO | false | CCC12CCC1C2(C)C | C1OC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
122,417 | 4.03062 | 0.62114 | 0.59203 | 1.4784 | 90.63 | -0.2394 | 0.092 | 0.3314 | 2,048.0053 | 0.227689 | -389.494219 | -389.483518 | -389.482574 | -389.531127 | 38.865 | CCCCC1CC(C)O1 | CCCCC1CC(C)O1 | true | CCCCC1CC(C)C1 | C1COC1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
84,726 | 2.47241 | 1.68934 | 1.17209 | 0.9481 | 83.24 | -0.2102 | -0.0244 | 0.1859 | 1,080.2462 | 0.160943 | -385.881165 | -385.873258 | -385.872314 | -385.913537 | 31.563 | OC1C=CC=CC2CC12 | OC1C=CC=CC2CC12 | true | CC1CCCCC2CC12 | C1=CCC2CC2C=C1 | 122.167 | 35.8838 | 1.1094 | 1 | 1 |
9,791 | 3.15651 | 1.78835 | 1.35197 | 4.8254 | 64.55 | -0.2757 | 0.0213 | 0.2969 | 924.4206 | 0.130267 | -379.906936 | -379.898835 | -379.89789 | -379.939299 | 29.988 | CC1(CN1)C(O)C#N | CC1(C(O)C#N)CN1 | false | CCC(C)C1(C)CC1 | C1CN1 | 112.132 | 28.0275 | -0.76722 | 3 | 2 |
95,063 | 2.86404 | 1.53989 | 1.2368 | 0.7808 | 77.77 | -0.2373 | 0.083 | 0.3203 | 1,092.3323 | 0.184473 | -424.221507 | -424.213685 | -424.212741 | -424.253386 | 31.692 | CC1CC2CC(CO1)O2 | CC1CC2CC(CO1)O2 | true | CC1CCC2CC(C1)C2 | C1CC2CC(CO1)O2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
24,654 | 4.31548 | 1.1121 | 0.94379 | 1.589 | 87.03 | -0.2293 | 0.0025 | 0.2318 | 1,248.1152 | 0.151255 | -364.853058 | -364.845748 | -364.844803 | -364.885259 | 28.724 | C1NC1C1=CC=CC=C1 | c1ccc(C2CN2)cc1 | false | C1CCC(C2CC2)CC1 | c1ccc(C2CN2)cc1 | 119.167 | 37.1857 | 1.3309 | 1 | 1 |
95,325 | 2.6475 | 1.74316 | 1.51558 | 1.5086 | 69.07 | -0.2366 | 0.0694 | 0.306 | 950.8169 | 0.162285 | -460.16343 | -460.156176 | -460.155232 | -460.19477 | 29.613 | OC1COC2COC1C2 | OC1COC2COC1C2 | true | CC1CCC2CCC1C2 | C1CC2CC(CO2)O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
61,893 | 3.39189 | 0.75199 | 0.65633 | 2.6302 | 78.92 | -0.2592 | -0.0315 | 0.2277 | 1,687.9603 | 0.155073 | -423.016744 | -423.00622 | -423.005276 | -423.053229 | 37.322 | CC(=O)C(O)CCC#C | C#CCCC(O)C(C)=O | false | CCCCC(C)C(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 |
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