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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
128,214 | 3.26311 | 1.41264 | 0.99191 | 4.3977 | 81.09 | -0.2028 | -0.0456 | 0.1572 | 1,142.6508 | 0.12491 | -434.04697 | -434.038483 | -434.037539 | -434.081055 | 30.683 | CNC1=CC=NOC1=N | CNc1ccnoc1=N | false | CCC1CCCCC1C | N=c1cccno1 | 125.131 | 31.9044 | 0.19577 | 4 | 2 |
33,773 | 3.86013 | 1.43063 | 1.2428 | 2.1546 | 74.46 | -0.2478 | 0.005 | 0.2528 | 1,000.8002 | 0.125345 | -400.705326 | -400.698267 | -400.697323 | -400.736497 | 28.632 | C#CC12CC(C1)OC=N2 | C#CC12CC(C1)OC=N2 | true | CCC12CCCC(C1)C2 | C1=NC2CC(C2)O1 | 121.139 | 34.163 | 0.5793 | 2 | 0 |
84,911 | 2.83299 | 1.37309 | 1.08184 | 4.0657 | 70.04 | -0.2498 | -0.0269 | 0.2229 | 1,118.625 | 0.135068 | -458.964165 | -458.955738 | -458.954794 | -458.997511 | 31.058 | OC1C=CCOC1C=O | O=CC1OCC=CC1O | false | CCC1CCCCC1C | C1=CCOCC1 | 128.127 | 30.9508 | -0.4988 | 3 | 1 |
95,199 | 2.18204 | 1.90045 | 1.39268 | 3.2372 | 68.25 | -0.2351 | -0.0254 | 0.2097 | 972.9756 | 0.136839 | -458.956906 | -458.949271 | -458.948327 | -458.988938 | 29.834 | OC1COC2CC2C1=O | O=C1C(O)COC2CC12 | false | CC1CCC2CC2C1C | O=C1CCOC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
65,574 | 3.24865 | 1.21095 | 1.16719 | 0.6495 | 87.41 | -0.255 | 0.06 | 0.315 | 1,176.4894 | 0.18259 | -349.92377 | -349.915033 | -349.914089 | -349.956548 | 34.978 | CC1(CC2CC2C1)C#C | C#CC1(C)CC2CC2C1 | false | CCC1(C)CC2CC2C1 | C1CC2CC2C1 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
111,467 | 2.71831 | 1.42679 | 1.05181 | 3.8542 | 78.64 | -0.2354 | -0.0131 | 0.2223 | 1,188.9115 | 0.171642 | -403.161486 | -403.152966 | -403.152021 | -403.194926 | 32.587 | CCC1C2NC2CC1=O | CCC1C(=O)CC2NC21 | false | CCC1C(C)CC2CC21 | O=C1CC2NC2C1 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
105,188 | 2.04393 | 1.50881 | 1.02222 | 1.587 | 72.73 | -0.2475 | 0.0147 | 0.2622 | 1,212.9898 | 0.159566 | -456.35774 | -456.348179 | -456.347234 | -456.392176 | 35.561 | CC1NC1(CO)C(N)=O | CC1NC1(CO)C(N)=O | true | CCC1(C(C)C)CC1C | C1CN1 | 130.147 | 31.6089 | -1.8055 | 3 | 3 |
46,817 | 2.73427 | 1.61958 | 1.15728 | 2.9697 | 72.37 | -0.2458 | -0.0373 | 0.2085 | 1,038.9491 | 0.111265 | -420.600175 | -420.592357 | -420.591413 | -420.632572 | 29.676 | O=C1CCC2OC12C#C | C#CC12OC1CCC2=O | false | CCC12CC1CCC2C | O=C1CCC2OC12 | 122.123 | 30.678 | 0.1201 | 2 | 0 |
46,114 | 3.46298 | 1.01103 | 0.81928 | 4.3231 | 74.56 | -0.266 | 0.0123 | 0.2783 | 1,361.5607 | 0.135319 | -421.845049 | -421.836537 | -421.835593 | -421.878894 | 31.411 | O=C1CCC(CC#C)O1 | C#CCC1CCC(=O)O1 | false | CCCC1CCC(C)C1 | O=C1CCCO1 | 124.139 | 32.564 | 0.7153 | 2 | 0 |
110,936 | 2.66684 | 1.04536 | 0.91113 | 2.1741 | 81.72 | -0.2329 | 0.0686 | 0.3014 | 1,403.2193 | 0.194271 | -404.292588 | -404.283056 | -404.282112 | -404.327405 | 35.596 | CCC1CN2C(CO)C12 | CCC1CN2C(CO)C12 | true | CCC1CC2C(CC)C12 | C1CN2CC12 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
26,020 | 5.14982 | 1.05642 | 0.87686 | 1.1261 | 64.41 | -0.2127 | 0.0289 | 0.2415 | 1,226.235 | 0.102809 | -470.080883 | -470.073038 | -470.072094 | -470.114016 | 28.756 | NC(=O)OC1=CNC=N1 | NC(=O)Oc1c[nH]cn1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 127.103 | 28.7991 | -0.1328 | 3 | 2 |
85,837 | 2.02952 | 1.4869 | 1.364 | 4.3071 | 75.43 | -0.2509 | 0.0138 | 0.2647 | 1,110.8888 | 0.15778 | -419.205834 | -419.196102 | -419.195158 | -419.240001 | 35.944 | CC1OC(C)(C#N)C1N | CC1OC(C)(C#N)C1N | true | CCC1(C)CC(C)C1C | C1COC1 | 126.159 | 32.5404 | 0.01468 | 3 | 1 |
38,283 | 3.72153 | 1.42761 | 1.24059 | 1.8538 | 80.1 | -0.2117 | 0.0158 | 0.2275 | 1,061.4651 | 0.16239 | -385.847534 | -385.840598 | -385.839654 | -385.878996 | 28.006 | C1C2OC1C1=C2CCC1 | C1CC2=C(C1)C1CC2O1 | false | C1CC2C3CC(C3)C2C1 | C1CC2=C(C1)C1CC2O1 | 122.167 | 34.155 | 1.638 | 1 | 0 |
80,016 | 2.94545 | 1.81019 | 1.62177 | 1.1449 | 74.01 | -0.2215 | -0.0044 | 0.2171 | 899.923 | 0.150738 | -401.902997 | -401.896495 | -401.895551 | -401.933281 | 28.295 | OC1C2C=CC1N1CC21 | OC1C2C=CC1N1CC21 | true | CC1C2CCC1C1CC21 | C1=CC2CC1C1CN21 | 123.155 | 32.9188 | -0.4003 | 2 | 1 |
104,052 | 2.77169 | 1.19748 | 1.09825 | 0.0882 | 92.01 | -0.2576 | 0.0802 | 0.3378 | 1,300.9863 | 0.229151 | -352.339076 | -352.329584 | -352.328639 | -352.373267 | 37.352 | CCC1(C)CC2CCC12 | CCC1(C)CC2CCC21 | false | CCC1(C)CC2CCC21 | C1CC2CCC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
81,870 | 2.75993 | 1.47822 | 1.11579 | 1.8937 | 78.81 | -0.2252 | -0.023 | 0.2022 | 1,148.4861 | 0.169987 | -403.163477 | -403.154672 | -403.153727 | -403.196601 | 33.889 | CC1N2CC2(C)CC1=O | CC1C(=O)CC2(C)CN12 | false | CC1CC2(C)CC2C1C | O=C1CC2CN2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
47,616 | 2.43431 | 2.03086 | 1.21926 | 4.8347 | 60.75 | -0.2601 | -0.0124 | 0.2477 | 963.736 | 0.113836 | -494.898657 | -494.891537 | -494.890593 | -494.931088 | 26.167 | O=C1OCOC2COC12 | O=C1OCOC2COC12 | true | CC1CCCC2CCC12 | O=C1OCOC2COC12 | 130.099 | 25.572 | -0.7153 | 4 | 0 |
113,362 | 2.6409 | 1.08446 | 0.92972 | 2.857 | 77.63 | -0.2436 | -0.0347 | 0.2089 | 1,353.3922 | 0.168632 | -440.262434 | -440.252505 | -440.251561 | -440.297648 | 35.923 | CCN1CC1(CO)C=O | CCN1CC1(C=O)CO | false | CCC1CC1(CC)CC | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
69,810 | 3.17971 | 1.59215 | 1.26217 | 2.6327 | 80.87 | -0.2276 | 0.0105 | 0.2381 | 1,040.5869 | 0.161648 | -382.028554 | -382.021072 | -382.020128 | -382.060003 | 30.638 | CC12NC1C1NC1C=C2 | CC12C=CC3NC3C1N2 | false | CC12CCC3CC3C1C2 | C1=CC2NC2C2NC12 | 122.171 | 35.1804 | -0.3729 | 2 | 2 |
5,105 | 3.41846 | 2.12956 | 1.33412 | 5.045 | 63.06 | -0.2075 | 0.0298 | 0.2373 | 885.2419 | 0.118837 | -399.861763 | -399.853993 | -399.853049 | -399.893854 | 27.735 | CN1C(=O)OC=C1C | Cc1coc(=O)n1C | false | CC1CCC(C)C1C | O=c1[nH]cco1 | 113.116 | 28.686 | 0.28672 | 3 | 0 |
34,566 | 3.93524 | 1.30963 | 1.24256 | 2.5945 | 68.53 | -0.2696 | -0.0652 | 0.2044 | 993.7756 | 0.103233 | -436.686386 | -436.679867 | -436.678923 | -436.717499 | 25.286 | N#CC1=CC2OCC1O2 | N#CC1=CC2OCC1O2 | true | CCC1CC2CCC1C2 | C1=CC2OCC1O2 | 123.111 | 28.309 | 0.19148 | 3 | 0 |
87,388 | 2.24405 | 1.62418 | 1.11111 | 2.0482 | 70.4 | -0.2413 | -0.0307 | 0.2105 | 1,093.1696 | 0.133962 | -458.946441 | -458.937711 | -458.936766 | -458.980594 | 32.584 | OC1CC11C(O)CC1=O | O=C1CC(O)C12CC2O | false | CC1CC(C)C12CC2C | O=C1CCC12CC2 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
115,906 | 3.02667 | 1.22699 | 1.09005 | 1.2405 | 84.28 | -0.2611 | 0.0753 | 0.3364 | 1,223.8907 | 0.208958 | -388.285073 | -388.276714 | -388.27577 | -388.317839 | 33.539 | OCC1CCC2CC1C2 | OCC1CCC2CC1C2 | true | CCC1CCC2CC1C2 | C1CC2CC(C1)C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
45,587 | 3.00638 | 1.51348 | 1.14193 | 2.5058 | 73.12 | -0.2347 | 0.0268 | 0.2615 | 1,067.6597 | 0.150523 | -439.109726 | -439.102411 | -439.101467 | -439.141612 | 28.583 | O=C1CC2COCCN12 | O=C1CC2COCCN12 | true | CC1CC2CCCCC12 | O=C1CC2COCCN12 | 127.143 | 30.937 | -0.3825 | 2 | 0 |
121,436 | 2.25536 | 0.94166 | 0.69605 | 0.5358 | 87 | -0.2491 | -0.0232 | 0.226 | 1,664.9758 | 0.167711 | -403.118852 | -403.108095 | -403.107151 | -403.155708 | 37.645 | CCCN=C(OC)C#C | C#CC(=NCCC)OC | false | CCCCC(CC)CC | 125.171 | 38.435 | 1.0745 | 2 | 0 | |
68,514 | 2.65514 | 1.88287 | 1.45342 | 2.8263 | 68.24 | -0.2454 | -0.0105 | 0.2349 | 925.0559 | 0.124194 | -437.832326 | -437.825029 | -437.824085 | -437.863887 | 28.611 | CC12OC(C3NC13)C2=O | CC12OC(C1=O)C1NC12 | false | CC1C2CC1(C)C1CC21 | O=C1C2OC1C1NC21 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
106,057 | 2.70972 | 1.54314 | 1.22195 | 0.8646 | 70.84 | -0.2519 | 0.0647 | 0.3166 | 1,054.6628 | 0.148227 | -439.019053 | -439.010897 | -439.009953 | -439.051836 | 31.144 | OCC12C3CC(C1O)N23 | OCC12C(O)C3CC1N32 | false | CCC12C(C)C3CC1C32 | C1C2CC3C1N23 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
22,648 | 3.09772 | 1.07027 | 1.01824 | 2.8424 | 72.07 | -0.2518 | -0.0105 | 0.2413 | 1,208.2825 | 0.125234 | -434.037064 | -434.028741 | -434.027796 | -434.070511 | 30.683 | ON=C1CNC(C1)C#N | N#CC1CC(=NO)CN1 | false | CCC1CCC(CC)C1 | N=C1CCNC1 | 125.131 | 31.2422 | -0.29792 | 4 | 2 |
8,036 | 3.48827 | 1.90682 | 1.51139 | 2.367 | 67.2 | -0.2411 | 0.06 | 0.3012 | 888.6463 | 0.153199 | -384.905838 | -384.898079 | -384.897135 | -384.937709 | 29.725 | CC1CC2(O)COC12 | CC1CC2(O)COC12 | true | CC1CC2(C)CCC12 | C1CC2OCC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
24,133 | 5.11259 | 1.00414 | 0.88542 | 2.1648 | 74.88 | -0.2385 | 0.0014 | 0.2399 | 1,296.045 | 0.137447 | -418.0009 | -417.993179 | -417.992235 | -418.034384 | 28.348 | C(N1CC1)C1=NC=CO1 | c1coc(CN2CC2)n1 | false | C1CCC(CC2CC2)C1 | c1coc(CN2CC2)n1 | 124.143 | 31.78 | 0.4902 | 3 | 0 |
37,449 | 2.53943 | 1.9536 | 1.91777 | 2.4125 | 72.56 | -0.2159 | 0.0705 | 0.2863 | 869.8392 | 0.164822 | -419.172066 | -419.165567 | -419.164622 | -419.202506 | 27.68 | C1NC2COC1C1NC21 | C1OC2CNC1C1NC21 | false | C1CC2CCC1C1CC21 | C1OC2CNC1C1NC21 | 126.159 | 32.2424 | -1.3026 | 3 | 2 |
79,173 | 2.94267 | 1.80298 | 1.34071 | 1.5744 | 66.81 | -0.2487 | -0.0349 | 0.2139 | 934.1361 | 0.125841 | -437.849723 | -437.842795 | -437.841851 | -437.881062 | 27.482 | OC1C2C3C(CN23)C1=O | O=C1C(O)C2C3C1CN23 | false | CC1C(C)C2C3CC1C32 | O=C1CC2C3C1CN23 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
73,337 | 2.3483 | 1.95677 | 1.58077 | 4.27 | 74.34 | -0.2342 | 0.001 | 0.2352 | 941.5575 | 0.148729 | -401.950182 | -401.942624 | -401.941679 | -401.981917 | 29.718 | CC12CCC3C1N3C2=O | CC12CCC3C1N3C2=O | true | CC1C2C3CCC1(C)C32 | O=C1C2CCC3C2N13 | 123.155 | 31.763 | 0.3795 | 1 | 0 |
93,804 | 2.53968 | 1.45534 | 1.04603 | 3.4775 | 72.14 | -0.2518 | 0.0089 | 0.2606 | 1,185.332 | 0.158643 | -460.204881 | -460.195972 | -460.195028 | -460.238653 | 33.099 | CC1COC(C)C(=O)O1 | CC1COC(C)C(=O)O1 | true | CC1CCC(C)C(C)C1 | O=C1COCCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
76,070 | 2.10463 | 1.6024 | 1.17898 | 3.0638 | 75.53 | -0.2438 | 0.0173 | 0.2611 | 1,102.097 | 0.133614 | -417.987765 | -417.978052 | -417.977108 | -418.022329 | 35.284 | CC1C(C#C)N1C(N)=O | C#CC1C(C)N1C(N)=O | false | CCC1C(C)C1C(C)C | C1CN1 | 124.143 | 33.5054 | -0.229 | 1 | 1 |
91,862 | 3.10915 | 1.26605 | 1.01914 | 2.6009 | 74.08 | -0.2186 | -0.0396 | 0.1789 | 1,188.0744 | 0.146535 | -439.069833 | -439.061457 | -439.060513 | -439.102867 | 31.097 | CN1CC2OC2(C1)C=O | CN1CC2OC2(C=O)C1 | false | CCC12CC(C)CC1C2 | C1NCC2OC12 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
19,299 | 3.49519 | 1.7917 | 1.45256 | 2.2051 | 66.89 | -0.2414 | 0.0603 | 0.3017 | 905.1164 | 0.154586 | -384.899676 | -384.892053 | -384.891109 | -384.931306 | 29.678 | OCC1C2CC2C1O | OCC1C(O)C2CC12 | false | CCC1C(C)C2CC12 | C1CC2CC12 | 114.144 | 28.1796 | -0.3945 | 2 | 2 |
28,334 | 4.82094 | 1.22511 | 0.99336 | 2.171 | 71.96 | -0.1719 | 0.0548 | 0.2266 | 1,134.2374 | 0.126296 | -437.905065 | -437.897502 | -437.896558 | -437.937037 | 28.855 | OC1=CN2CCOC2=C1 | Oc1cc2n(c1)CCO2 | false | CC1CC2CCCC2C1 | c1cc2n(c1)CCO2 | 125.127 | 31.5918 | 0.5861 | 3 | 1 |
67,616 | 2.7673 | 2.23953 | 1.70622 | 1.6867 | 61.4 | -0.2377 | 0.066 | 0.3037 | 805.6422 | 0.114364 | -457.7091 | -457.703171 | -457.702226 | -457.73909 | 25.185 | OC12C3OC4C(OC14)C23 | OC12C3OC4C3OC1C42 | false | CC12C3CC4C3CC1C42 | O1C2C3OC4C2C4C13 | 126.111 | 25.7618 | -1.1043 | 3 | 1 |
63,473 | 2.83785 | 1.22719 | 1.09527 | 3.514 | 76.25 | -0.231 | 0.0608 | 0.2918 | 1,207.2743 | 0.1687 | -440.235426 | -440.22577 | -440.224826 | -440.269372 | 36.969 | CC1(O)CC1(O)C1CN1 | CC1(O)CC1(O)C1CN1 | true | CC1(C)CC1(C)C1CC1 | C1CC1C1CN1 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
24,729 | 3.5136 | 1.57746 | 1.13522 | 3.7043 | 77.11 | -0.2128 | 0.0324 | 0.2452 | 1,051.029 | 0.153202 | -398.170005 | -398.163027 | -398.162083 | -398.201451 | 27.671 | C1CN2C=CN=C2CN1 | c1cn2c(n1)CNCC2 | false | C1CCC2CCCC2C1 | c1cn2c(n1)CNCC2 | 123.159 | 33.9337 | -0.0137 | 3 | 1 |
40,434 | 4.08543 | 1.20488 | 1.0696 | 2.3381 | 74.98 | -0.2524 | 0.0839 | 0.3363 | 1,165.8232 | 0.159988 | -422.99589 | -422.98806 | -422.987116 | -423.02846 | 30.248 | C1CC1C12COCC1O2 | C1CC1C12COCC1O2 | true | C1CC2CC2(C2CC2)C1 | C1CC1C12COCC1O2 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
20,391 | 4.94626 | 2.07388 | 1.49008 | 2.5939 | 62.42 | -0.2026 | 0.0394 | 0.242 | 791.2009 | 0.111218 | -378.727796 | -378.721655 | -378.720711 | -378.758415 | 23.018 | C1CC2=C(NN=C2)O1 | c1n[nH]c2c1CCO2 | false | C1CC2CCCC2C1 | c1n[nH]c2c1CCO2 | 110.116 | 27.7867 | 0.3446 | 2 | 1 |
132,189 | 1.94859 | 1.84334 | 0.95288 | 7.5417 | 67.21 | -0.2414 | -0.0292 | 0.2122 | 1,134.1496 | 0.101105 | -478.042739 | -478.035017 | -478.034073 | -478.075216 | 28.493 | CC1=CC(=O)N=C(F)N1 | Cc1cc(=O)nc(F)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cc[nH]cn1 | 128.106 | 29.5527 | 0.21742 | 2 | 1 |
5,926 | 3.76021 | 1.21569 | 1.1488 | 2.9973 | 67.41 | -0.2477 | -0.0268 | 0.2208 | 1,078.5293 | 0.125656 | -383.71106 | -383.701719 | -383.700775 | -383.745032 | 33.39 | CC(O)(CC=O)C#C | C#CC(C)(O)CC=O | false | CCCC(C)(C)CC | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
13,682 | 5.06151 | 1.00221 | 0.96196 | 4.9185 | 66.23 | -0.2628 | 0.0136 | 0.2765 | 1,234.7978 | 0.141374 | -400.994159 | -400.985605 | -400.98466 | -401.028162 | 29.85 | CC1NC1COC=O | CC1NC1COC=O | true | CCCCC1CC1C | C1CN1 | 115.132 | 28.4017 | -0.4803 | 3 | 1 |
106,073 | 2.7063 | 1.60144 | 1.39269 | 0.7314 | 85.13 | -0.2074 | -0.0424 | 0.1649 | 1,049.5072 | 0.170917 | -365.894462 | -365.886459 | -365.885515 | -365.926897 | 31.695 | CCC12C3CC1=CCN23 | CCC12C3=CCN1C2C3 | false | CCC12C3CCC1C2C3 | C1=C2CC3C2N3C1 | 121.183 | 36.216 | 1.1631 | 1 | 0 |
113,046 | 5.66696 | 0.68231 | 0.64456 | 4.611 | 80.79 | -0.2578 | 0.0328 | 0.2906 | 1,728.0028 | 0.170238 | -403.147117 | -403.137592 | -403.136648 | -403.182448 | 34.148 | COC1CC(CC#N)C1 | COC1CC(CC#N)C1 | true | CCCC1CC(CC)C1 | C1CCC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
101,686 | 2.58109 | 0.90824 | 0.83693 | 1.2445 | 89.04 | -0.2587 | 0.0794 | 0.3381 | 1,563.4141 | 0.226965 | -389.48197 | -389.470958 | -389.470014 | -389.517997 | 41.135 | CC(CO)CC1(C)CC1 | CC(CO)CC1(C)CC1 | true | CCC(C)CC1(C)CC1 | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
53,075 | 4.37086 | 0.75169 | 0.69776 | 1.8433 | 92.44 | -0.2196 | -0.0135 | 0.2061 | 1,671.3425 | 0.158423 | -385.887617 | -385.878109 | -385.877165 | -385.923293 | 34.339 | CC#CC1=CCC(O)C1 | CC#CC1=CCC(O)C1 | true | CCCC1CCC(C)C1 | C1=CCCC1 | 122.167 | 36.7738 | 1.0908 | 1 | 1 |
105,674 | 1.95337 | 1.46716 | 1.29332 | 1.0689 | 71.54 | -0.2445 | -0.0312 | 0.2133 | 1,128.714 | 0.156309 | -460.149365 | -460.139577 | -460.138633 | -460.184307 | 35.046 | CCC1(OCC1O)C=O | CCC1(C=O)OCC1O | false | CCC1(CC)CCC1C | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
133,399 | 2.39342 | 1.87604 | 1.05169 | 0.279 | 63.39 | -0.2397 | -0.0687 | 0.171 | 1,000.4453 | 0.076971 | -513.88847 | -513.881439 | -513.880495 | -513.920071 | 26.523 | OC1=C(F)C=NOC1=N | N=c1oncc(F)c1O | false | CC1CCCC(C)C1C | N=c1cccno1 | 130.078 | 23.9805 | -0.00123 | 4 | 2 |
32,621 | 2.83087 | 1.24293 | 0.94794 | 1.8969 | 91.08 | -0.1867 | 0.0504 | 0.2371 | 1,337.7964 | 0.19354 | -367.265438 | -367.255211 | -367.254267 | -367.301333 | 36.996 | CCN1C=CC(C)=C1C | CCn1ccc(C)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 123.199 | 39.58 | 2.12484 | 1 | 0 |
100,361 | 1.95388 | 1.25529 | 1.129 | 4.6605 | 70.42 | -0.2605 | -0.0108 | 0.2497 | 1,211.662 | 0.133313 | -455.166515 | -455.156392 | -455.155448 | -455.201726 | 35.273 | CC(CN)(OC=O)C#N | CC(C#N)(CN)OC=O | false | CCCC(C)(CC)CC | 128.131 | 30.2214 | -0.59962 | 4 | 1 | |
132,894 | 3.0943 | 1.43959 | 0.9825 | 2.8718 | 59.23 | -0.239 | -0.0811 | 0.158 | 1,035.6311 | 0.064693 | -537.944133 | -537.93735 | -537.936406 | -537.975769 | 25.265 | FC1=COC(=N)C(F)=N1 | N=c1occ(F)nc1F | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 132.069 | 22.2737 | 0.43227 | 3 | 1 |
128,976 | 4.14826 | 1.72296 | 1.21734 | 3.7225 | 72.73 | -0.2414 | -0.0655 | 0.1759 | 913.6341 | 0.095075 | -411.8384 | -411.832745 | -411.831801 | -411.868379 | 22.561 | N1C=C2N=CN=CC2=N1 | c1ncc2n[nH]cc2n1 | false | C1CCC2CCCC2C1 | c1ncc2n[nH]cc2n1 | 120.115 | 31.6837 | 0.3529 | 3 | 1 |
119,516 | 4.11829 | 0.93356 | 0.87309 | 1.794 | 75.47 | -0.1995 | 0.0678 | 0.2673 | 1,363.0904 | 0.158773 | -419.083528 | -419.074991 | -419.074047 | -419.11715 | 32.6 | OCCC12NC1C1NC21 | OCCC12NC1C1NC12 | false | CCCC12CC1C1CC12 | N1C2C1C1NC21 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
17,143 | 4.3015 | 1.95202 | 1.59778 | 1.3452 | 72.17 | -0.2437 | 0.0307 | 0.2744 | 810.2308 | 0.118925 | -325.390954 | -325.384553 | -325.383609 | -325.421257 | 25.594 | C#CC12CN3C1CC23 | C#CC12CN3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3CN2C13 | 105.14 | 30.165 | 0.0761 | 1 | 0 |
71,995 | 1.92706 | 1.79294 | 1.68956 | 2.1025 | 79.43 | -0.2117 | 0.0656 | 0.2773 | 1,018.5038 | 0.169813 | -403.08032 | -403.071409 | -403.070465 | -403.113144 | 34.422 | CC12CN3CC1(O)C23C | CC12CN3CC1(O)C32C | false | CC12CC3CC1(C)C32C | C1C2C3CN1C23 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
117,798 | 2.23295 | 1.1108 | 1.00844 | 1.9802 | 81.82 | -0.2566 | 0.0393 | 0.2959 | 1,357.3002 | 0.177571 | -424.166744 | -424.155535 | -424.154591 | -424.202976 | 39.804 | COCC(C)(OC)C#C | C#CC(C)(COC)OC | false | CCCC(C)(CC)CC | 128.171 | 36.123 | 0.6711 | 2 | 0 | |
74,754 | 2.80977 | 1.50966 | 1.31106 | 0.6925 | 80.44 | -0.204 | 0.0173 | 0.2213 | 1,079.4263 | 0.170368 | -403.10688 | -403.098138 | -403.097194 | -403.13954 | 34.432 | CC1=CC2NC1C2(C)O | CC1=CC2NC1C2(C)O | true | CC1CC2CC1C2(C)C | C1=CC2CC1N2 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
42,707 | 3.27594 | 1.89262 | 1.81821 | 3.042 | 70.8 | -0.2227 | -0.0264 | 0.1962 | 818.0883 | 0.126727 | -400.668822 | -400.662938 | -400.661994 | -400.69895 | 24.722 | O=C1C2C3CN4C3C2C14 | O=C1C2C3CN4C1C2C34 | false | CC1C2C3CC4C1C2C34 | O=C1C2C3CN4C1C2C34 | 121.139 | 29.759 | -0.5023 | 2 | 0 |
13,957 | 5.09077 | 1.32626 | 1.23055 | 2.9805 | 68.34 | -0.2506 | 0.0252 | 0.2757 | 993.9773 | 0.131523 | -342.754213 | -342.746941 | -342.745997 | -342.786283 | 26.975 | N#CCC12CN1CC2 | N#CCC12CCN1C2 | false | CCCC12CCC1C2 | C1CN2CC12 | 108.144 | 29.151 | 0.35818 | 2 | 0 |
16,439 | 3.4816 | 2.26132 | 1.72498 | 3.2737 | 60.73 | -0.2223 | 0.0671 | 0.2894 | 766.2181 | 0.118867 | -399.689827 | -399.683059 | -399.682115 | -399.720344 | 26.663 | OC1C2C3NC2C13O | OC1C2C3NC2C13O | true | CC1C2C3CC2C13C | C1C2C3NC2C13 | 113.116 | 25.1583 | -1.9378 | 3 | 3 |
75,833 | 2.43485 | 1.63911 | 1.19193 | 2.0007 | 78.34 | -0.2273 | -0.0235 | 0.2038 | 1,103.951 | 0.170058 | -403.161627 | -403.152809 | -403.151864 | -403.194804 | 33.824 | CC1C(=O)CN2CC12C | CC1C(=O)CN2CC12C | true | CC1CC2CC2(C)C1C | O=C1CC2CN2C1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
46,717 | 3.03412 | 1.71359 | 1.27554 | 3.3358 | 76.25 | -0.2243 | -0.0156 | 0.2087 | 993.7042 | 0.150761 | -401.916731 | -401.909909 | -401.908965 | -401.948058 | 27.762 | O=C1CNC2C3CC2C13 | O=C1CNC2C3CC2C13 | true | CC1CCC2C3CC2C13 | O=C1CNC2C3CC2C13 | 123.155 | 31.8847 | -0.2068 | 2 | 1 |
29,713 | 2.42976 | 1.54632 | 0.95627 | 1.8557 | 76.34 | -0.161 | 0.0665 | 0.2275 | 1,200.1201 | 0.145324 | -439.115991 | -439.105476 | -439.104532 | -439.152701 | 36.223 | CN1C(O)=CC(O)=C1C | Cc1c(O)cc(O)n1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 127.143 | 33.4796 | 0.74472 | 3 | 2 |
118,590 | 1.60235 | 0.85925 | 0.59156 | 2.1036 | 79.12 | -0.2581 | 0.0739 | 0.332 | 1,882.9522 | 0.203038 | -462.541495 | -462.529634 | -462.52869 | -462.58 | 40.916 | OCCC(CO)CCO | OCCC(CO)CCO | true | CCCC(CC)CCC | 134.175 | 33.9814 | -0.6403 | 3 | 3 | |
33,409 | 1.97091 | 1.41565 | 0.88123 | 4.0736 | 83.05 | -0.29 | 0.0361 | 0.3261 | 1,339.7071 | 0.170954 | -366.000321 | -365.991196 | -365.990252 | -366.034954 | 33.769 | N#CC(C1CC1)C1CC1 | N#CC(C1CC1)C1CC1 | true | CCC(C1CC1)C1CC1 | C1CC1CC1CC1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
103,079 | 2.08802 | 1.33671 | 1.12738 | 1.2015 | 82.36 | -0.2365 | 0.069 | 0.3055 | 1,272.3837 | 0.201821 | -425.41552 | -425.40425 | -425.403306 | -425.451024 | 41.95 | CCC1(O)C(O)C1(C)C | CCC1(O)C(O)C1(C)C | true | CCC1(C)C(C)C1(C)C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
83,889 | 2.43272 | 1.40207 | 1.17422 | 1.0613 | 89.59 | -0.2303 | 0.0549 | 0.2851 | 1,178.5227 | 0.182651 | -349.930035 | -349.920885 | -349.91994 | -349.963786 | 35.058 | CC1C2CCCC12C#C | C#CC12CCCC1C2C | false | CCC12CCCC1C2C | C1CC2CC2C1 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
100,727 | 2.83884 | 1.02905 | 0.80403 | 5.2945 | 71.96 | -0.2671 | 0.0172 | 0.2843 | 1,434.2999 | 0.170313 | -477.465441 | -477.455694 | -477.45475 | -477.5002 | 36.204 | CCC([NH3+])C(O)C([O-])=O | CCC([NH3+])C(O)C(=O)[O-] | false | CCC(C)C(C)C(C)C | 133.147 | 27.9809 | -2.8823 | 3 | 2 | |
38,607 | 3.67042 | 1.78788 | 1.52084 | 0.2499 | 74.78 | -0.211 | 0.0915 | 0.3025 | 901.0322 | 0.150272 | -401.854124 | -401.847969 | -401.847025 | -401.884238 | 26.742 | C1C2OC3C4CC3N4C12 | C1C2OC3C4CC3N4C12 | true | C1C2CC2C2C3CC2C13 | C1C2OC3C4CC3N4C12 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
49,359 | 1.86812 | 1.77328 | 1.36201 | 2.5839 | 75.35 | -0.243 | -0.0505 | 0.1924 | 1,023.944 | 0.109809 | -416.74004 | -416.731136 | -416.730192 | -416.773911 | 31.609 | N=CN1C(C=O)C1C#C | C#CC1C(C=O)N1C=N | false | CCC1C(CC)C1CC | C1CN1 | 122.127 | 33.0957 | -0.52163 | 2 | 1 |
10,299 | 2.72307 | 1.49199 | 1.20673 | 2.4026 | 64.27 | -0.2754 | 0.0194 | 0.2949 | 1,055.3434 | 0.140393 | -401.010417 | -401.001081 | -401.000137 | -401.044467 | 33.01 | CC(O)C(CO)C#N | CC(O)C(C#N)CO | false | CCC(CC)C(C)C | 115.132 | 27.8696 | -0.50072 | 3 | 2 | |
49,664 | 2.78913 | 1.66109 | 1.5667 | 5.0576 | 71.94 | -0.2351 | 0.0288 | 0.2638 | 929.0824 | 0.138176 | -417.978347 | -417.971328 | -417.970384 | -418.009781 | 27.734 | O=CN1C2CC3NC3C12 | O=CN1C2CC3NC3C21 | false | CCC1C2CC3CC3C12 | C1C2NC2C2NC12 | 124.143 | 30.8077 | -1.0603 | 2 | 1 |
74,186 | 2.39181 | 1.64679 | 1.08117 | 5.5846 | 82.11 | -0.213 | -0.019 | 0.194 | 1,114.9327 | 0.149834 | -401.985231 | -401.977398 | -401.976453 | -402.017424 | 31.276 | NC1=CC(=O)CC2CC12 | NC1=CC(=O)CC2CC12 | true | CC1CC(C)C2CC2C1 | O=C1C=CC2CC2C1 | 123.155 | 33.4914 | 0.4379 | 2 | 1 |
65,369 | 3.36215 | 0.94662 | 0.92221 | 2.1894 | 80.53 | -0.2332 | 0.0291 | 0.2623 | 1,347.9067 | 0.145697 | -401.86077 | -401.851592 | -401.850648 | -401.894882 | 34.597 | OC1(CC1C1CN1)C#C | C#CC1(O)CC1C1CN1 | false | CCC1(C)CC1C1CC1 | C1CC1C1CN1 | 123.155 | 33.6805 | -0.6576 | 2 | 2 |
62,599 | 3.3589 | 1.73716 | 1.51217 | 1.7366 | 80.32 | -0.225 | 0.0785 | 0.3035 | 954.0421 | 0.171526 | -365.929875 | -365.922472 | -365.921527 | -365.961044 | 30.767 | CC1(C)C2C3C4C2C1N34 | CC1(C)C2C3C4C2N4C31 | false | CC1(C)C2C3C4C3C1C42 | C1C2C3C1N1C2C31 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
14,824 | 2.6516 | 2.15264 | 1.39828 | 4.6459 | 66.1 | -0.2418 | -0.0342 | 0.2076 | 896.5859 | 0.128869 | -383.745248 | -383.737371 | -383.736427 | -383.778286 | 27.725 | O=CC1CCC1C=O | O=CC1CCC1C=O | true | CCC1CCC1CC | C1CCC1 | 112.128 | 28.342 | 0.4104 | 2 | 0 |
64,994 | 3.69968 | 1.0162 | 0.85383 | 0.4823 | 73.11 | -0.2488 | -0.0251 | 0.2238 | 1,340.7616 | 0.13521 | -455.158749 | -455.149582 | -455.148637 | -455.193403 | 33.033 | NC1(CC1)C(=O)OC=N | N=COC(=O)C1(N)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 128.131 | 31.0281 | -0.37203 | 4 | 2 |
65,978 | 2.43319 | 1.38974 | 1.29201 | 3.3745 | 79.49 | -0.2349 | -0.0196 | 0.2153 | 1,123.5055 | 0.169265 | -403.12199 | -403.112968 | -403.112024 | -403.155809 | 34.103 | CC1(CCC1=O)N1CC1 | CC1(N2CC2)CCC1=O | false | CC1CCC1(C)C1CC1 | O=C1CCC1N1CC1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
31,700 | 5.46763 | 0.83316 | 0.7663 | 0.5351 | 80.17 | -0.2004 | 0.0279 | 0.2283 | 1,539.0405 | 0.158642 | -423.050216 | -423.041013 | -423.040069 | -423.084758 | 33.417 | CCC1=CC(OC)=CO1 | CCc1cc(OC)co1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 126.155 | 34.638 | 1.8506 | 2 | 0 |
4,056 | 5.30105 | 1.19361 | 1.01654 | 0.9579 | 75.11 | -0.2366 | 0.0147 | 0.2513 | 1,165.7622 | 0.165536 | -365.049555 | -365.041332 | -365.040388 | -365.082059 | 31.286 | CC1CCC(C1)=NO | CC1CCC(=NO)C1 | false | CCC1CCC(C)C1 | N=C1CCCC1 | 113.16 | 32.2365 | 1.6366 | 2 | 1 |
78,310 | 2.99095 | 1.50339 | 1.24448 | 1.3528 | 79.4 | -0.2153 | 0.0765 | 0.2918 | 1,081.1482 | 0.171842 | -403.089455 | -403.081789 | -403.080845 | -403.120921 | 31.994 | CN1C2C1C1(O)CC2C1 | CN1C2C3CC(O)(C3)C21 | false | CC1C2C3CC(C)(C3)C12 | C1C2CC1C1NC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
56,971 | 3.05377 | 0.98259 | 0.77332 | 3.1729 | 67.99 | -0.2714 | -0.0194 | 0.252 | 1,377.4756 | 0.110805 | -453.933804 | -453.92468 | -453.923736 | -453.968688 | 31.388 | OC(C#N)C1CN1C=O | N#CC(O)C1CN1C=O | false | CCC(C)C1CC1CC | C1CN1 | 126.115 | 28.1778 | -1.28852 | 3 | 1 |
72,808 | 2.80766 | 1.62192 | 1.31658 | 5.0613 | 67.56 | -0.2389 | -0.0641 | 0.1748 | 967.8255 | 0.112179 | -457.758709 | -457.751107 | -457.750163 | -457.790867 | 28.548 | OC12COC1C(=O)C=C2 | O=C1C=CC2(O)COC12 | false | CC1CCC2(C)CCC12 | O=C1C=CC2COC12 | 126.111 | 28.8368 | -0.7448 | 3 | 1 |
9,297 | 3.45269 | 1.15126 | 0.91265 | 2.5478 | 74.45 | -0.2495 | 0.0198 | 0.2693 | 1,278.8912 | 0.138686 | -363.82035 | -363.810699 | -363.809755 | -363.855437 | 33.129 | COC=NC(C)C#C | C#CC(C)N=COC | false | CCCCC(C)CC | 111.144 | 33.796 | 0.6828 | 2 | 0 | |
67,966 | 2.27825 | 1.88542 | 1.33234 | 4.2748 | 67.27 | -0.2539 | -0.003 | 0.2509 | 994.8863 | 0.136504 | -459.000118 | -458.992465 | -458.991521 | -459.032184 | 29.374 | CC12CCOC1C(=O)O2 | CC12CCOC1C(=O)O2 | true | CC1CC2(C)CCCC12 | O=C1OC2CCOC12 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
88,381 | 2.11201 | 1.40096 | 1.19935 | 1.5185 | 76.92 | -0.2642 | 0.032 | 0.2962 | 1,167.5915 | 0.154704 | -422.967892 | -422.957671 | -422.956727 | -423.002782 | 37.837 | CC1OC1C(C)(O)C#C | C#CC(C)(O)C1OC1C | false | CCC(C)(C)C1CC1C | C1CO1 | 126.155 | 33.7918 | 0.1579 | 2 | 1 |
10,129 | 2.30521 | 1.62752 | 1.01425 | 2.8932 | 75.17 | -0.2398 | -0.0366 | 0.2032 | 1,172.7357 | 0.14092 | -360.059585 | -360.049983 | -360.049039 | -360.094528 | 32.63 | CCN=C(NC)C#N | CCN=C(C#N)NC | false | CCCC(CC)CC | 111.148 | 32.6487 | 0.14778 | 2 | 1 | |
75,000 | 3.136 | 1.49938 | 1.20686 | 1.3832 | 73.36 | -0.2453 | 0.0231 | 0.2684 | 1,065.7194 | 0.148945 | -439.086539 | -439.078694 | -439.07775 | -439.119155 | 29.426 | CC1=NC2COC2CO1 | CC1=NC2COC2CO1 | true | CC1CCC2CCC2C1 | C1=NC2COC2CO1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
73,787 | 2.04904 | 1.75758 | 0.98813 | 3.4083 | 83.84 | -0.2117 | -0.0435 | 0.1682 | 1,215.2396 | 0.170942 | -403.185154 | -403.175666 | -403.174722 | -403.220273 | 34.419 | CC1=C(C)C(=O)CNC1 | CC1=C(C)C(=O)CNC1 | true | CC1CCCC(C)C1C | O=C1C=CCNC1 | 125.171 | 36.2507 | 0.4951 | 2 | 1 |
98,963 | 5.22111 | 0.74037 | 0.65106 | 3.7654 | 71.23 | -0.2636 | -0.098 | 0.1655 | 1,607.4063 | 0.123229 | -471.215391 | -471.206105 | -471.205161 | -471.250242 | 32.692 | OCC(=N)NC(=N)C=O | N=C(C=O)NC(=N)CO | false | CCC(C)CC(C)CC | 129.119 | 31.7389 | -1.27826 | 4 | 4 | |
122,766 | 5.51429 | 0.55716 | 0.51247 | 3.7555 | 75.65 | -0.2692 | -0.088 | 0.1811 | 2,073.8791 | 0.144258 | -439.099721 | -439.089295 | -439.088351 | -439.136944 | 34.76 | CCOCCC(=O)C#N | CCOCCC(=O)C#N | true | CCCCCC(C)CC | 127.143 | 31.73 | 0.50568 | 3 | 0 | |
21,682 | 7.57204 | 1.35377 | 1.14937 | 4.0406 | 56.39 | -0.2576 | -0.0944 | 0.1632 | 935.5117 | 0.072648 | -430.72395 | -430.71724 | -430.716296 | -430.755003 | 23.83 | NC1=NOC(C=O)=N1 | Nc1noc(C=O)n1 | false | CCC1CCC(C)C1 | c1ncon1 | 113.076 | 24.0979 | -0.5357 | 5 | 1 |
80,153 | 2.49938 | 1.64958 | 1.351 | 3.9306 | 73.94 | -0.2422 | -0.0746 | 0.1676 | 1,007.7879 | 0.136386 | -418.011169 | -418.003214 | -418.002269 | -418.043798 | 30.186 | CC1C2CC(=O)C(=N)N12 | CC1C2CC(=O)C(=N)N12 | true | CC1CC2C(C)C2C1C | N=C1C(=O)CC2CN12 | 124.143 | 32.4397 | 0.00917 | 2 | 1 |
122,817 | 6.71898 | 0.46501 | 0.44317 | 2.3961 | 90.96 | -0.2399 | -0.0052 | 0.2347 | 2,574.3311 | 0.225752 | -389.53213 | -389.520194 | -389.51925 | -389.571528 | 41.151 | CCCCCC(=O)CC | CCCCCC(=O)CC | true | CCCCCC(C)CC | 128.215 | 39.44 | 2.5458 | 1 | 0 | |
62,647 | 2.77235 | 1.71499 | 1.23521 | 1.3686 | 79.77 | -0.2287 | 0.0673 | 0.296 | 1,064.4141 | 0.169313 | -403.057452 | -403.048915 | -403.047971 | -403.0897 | 34.09 | CC1(O)C2N3CC2(C)C13 | CC1(O)C2N3CC2(C)C31 | false | CC1(C)C2C3CC2(C)C31 | C1C2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
97,319 | 4.65827 | 0.78634 | 0.67837 | 1.8998 | 77.88 | -0.2381 | -0.0752 | 0.1628 | 1,638.9134 | 0.133056 | -455.191416 | -455.181318 | -455.180374 | -455.227518 | 34.233 | CN=CNC(=O)C(C)=O | CN=CNC(=O)C(C)=O | true | CCCCC(C)C(C)C | 128.131 | 33.2397 | -0.6503 | 3 | 1 |
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