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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
15,166 | 4.53976 | 0.91987 | 0.85715 | 0.9441 | 72.93 | -0.2381 | 0.0293 | 0.2674 | 1,360.4361 | 0.141072 | -363.786488 | -363.777577 | -363.776632 | -363.821636 | 30.869 | OCC#CCN1CC1 | OCC#CCN1CC1 | true | CCCCCC1CC1 | C1CN1 | 111.144 | 31.3018 | -0.7023 | 2 | 1 |
10,846 | 4.91773 | 1.51547 | 1.21005 | 4.4922 | 57.63 | -0.2542 | 0.0469 | 0.3011 | 937.8883 | 0.120544 | -436.976984 | -436.969554 | -436.96861 | -437.008932 | 27.096 | OC1CNC(=O)OC1 | O=C1NCC(O)CO1 | false | CC1CCC(C)CC1 | O=C1NCCCO1 | 117.104 | 25.3575 | -0.9129 | 3 | 2 |
113,043 | 3.19154 | 0.86343 | 0.74692 | 5.3476 | 80.23 | -0.2613 | 0.0306 | 0.2919 | 1,562.0469 | 0.170159 | -403.157218 | -403.147672 | -403.146727 | -403.192825 | 34.195 | CCC1CC(CC#N)O1 | CCC1CC(CC#N)O1 | true | CCCC1CC(CC)C1 | C1COC1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
97,551 | 3.02958 | 0.71611 | 0.68423 | 0.9508 | 92.52 | -0.2392 | 0.0527 | 0.2919 | 1,853.6465 | 0.201375 | -388.26185 | -388.249962 | -388.249017 | -388.301006 | 41.703 | CCC#CC(C)(C)OC | CCC#CC(C)(C)OC | true | CCCCC(C)(C)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
123,666 | 4.10671 | 1.63484 | 1.28063 | 1.7872 | 70.61 | -0.2044 | 0.0032 | 0.2075 | 933.2475 | 0.11713 | -412.964462 | -412.958086 | -412.957142 | -412.994962 | 25.765 | C1C2NC3=NNN=C3C12 | C1C2Nc3n[nH]nc3C12 | false | C1CC2CC3CC3C2C1 | C1C2Nc3n[nH]nc3C12 | 122.131 | 31.1514 | 0.0861 | 3 | 2 |
31,736 | 5.9937 | 0.82739 | 0.74289 | 4.3509 | 76.55 | -0.1855 | 0.0517 | 0.2372 | 1,513.5201 | 0.148816 | -435.293956 | -435.284638 | -435.283694 | -435.32857 | 33.551 | CNC1=NC(CO)=CN1 | CNc1nc(CO)c[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 127.147 | 34.0572 | -0.0563 | 3 | 3 |
42,179 | 2.16867 | 1.70625 | 1.04445 | 2.7001 | 71.38 | -0.2756 | -0.1028 | 0.1728 | 1,079.427 | 0.087171 | -415.557029 | -415.54851 | -415.547566 | -415.590661 | 30.341 | O=C(C#N)C1(CN1)C#C | C#CC1(C(=O)C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 120.111 | 30.1867 | -0.94572 | 3 | 1 |
4,995 | 3.34374 | 2.319 | 1.38089 | 4.0594 | 67.76 | -0.2309 | -0.0522 | 0.1787 | 846.7098 | 0.107963 | -382.608647 | -382.60182 | -382.600876 | -382.639634 | 25.511 | CC1=CC=COC1=O | Cc1cccoc1=O | false | CC1CCCCC1C | O=c1cccco1 | 110.112 | 29.715 | 0.94822 | 2 | 0 |
96,091 | 2.82402 | 1.29909 | 1.00959 | 1.5941 | 78.57 | -0.2544 | 0.078 | 0.3324 | 1,234.4894 | 0.18311 | -424.224006 | -424.21558 | -424.214636 | -424.256764 | 33.18 | CC1CC2(CO2)CCO1 | CC1CC2(CCO1)CO2 | false | CC1CCCC2(CC2)C1 | C1CC2(CCO1)CO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
19,806 | 3.98938 | 2.22331 | 1.86222 | 3.6525 | 64.01 | -0.2399 | -0.0067 | 0.2332 | 738.7097 | 0.120176 | -362.620539 | -362.614495 | -362.613551 | -362.65055 | 24.141 | O=C1CC2C3CC3N12 | O=C1CC2C3CC3N12 | true | CC1CC2C3CC3C12 | O=C1CC2C3CC3N12 | 109.128 | 27.146 | -0.0106 | 1 | 0 |
58,428 | 2.63854 | 1.29218 | 1.20389 | 0.0734 | 92.5 | -0.2772 | 0.0841 | 0.3612 | 1,237.7041 | 0.229081 | -352.304064 | -352.294543 | -352.293598 | -352.337899 | 37.894 | CC(C)C1(C)C2CC1C2 | CC(C)C1(C)C2CC1C2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
121,166 | 3.25251 | 0.87954 | 0.76201 | 2.2742 | 79.12 | -0.2246 | 0.0745 | 0.2991 | 1,534.8342 | 0.18116 | -424.182556 | -424.17298 | -424.172036 | -424.217849 | 35.047 | OCCC1COC11CC1 | OCCC1COC12CC2 | false | CCCC1CCC12CC2 | C1CC2(CC2)O1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
103,469 | 2.32956 | 1.49906 | 1.12337 | 1.1859 | 78.53 | -0.222 | 0.0605 | 0.2826 | 1,180.141 | 0.180347 | -424.179697 | -424.170072 | -424.169128 | -424.214034 | 36.491 | CCC1(C)C2OCC12O | CCC1(C)C2OCC21O | false | CCC1(C)C2CCC21C | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
11,120 | 6.67614 | 1.03637 | 0.96171 | 5.8908 | 65.87 | -0.2479 | 0.0165 | 0.2645 | 1,167.7934 | 0.131156 | -379.900713 | -379.892679 | -379.891734 | -379.933511 | 28.806 | OCC1CC(N1)C#N | N#CC1CC(CO)N1 | false | CCC1CC(CC)C1 | C1CNC1 | 112.132 | 28.0275 | -0.76722 | 3 | 2 |
87,097 | 2.90348 | 1.15129 | 0.97023 | 4.4637 | 79.29 | -0.2859 | -0.0813 | 0.2046 | 1,260.7157 | 0.145191 | -401.96894 | -401.959231 | -401.958287 | -402.003813 | 34.806 | CC1CC1(C)C(=O)C#N | CC1CC1(C)C(=O)C#N | true | CCC(C)C1(C)CC1C | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
27,093 | 3.09903 | 1.2432 | 0.90118 | 3.2358 | 76.06 | -0.2103 | -0.0406 | 0.1697 | 1,248.0869 | 0.135838 | -418.066913 | -418.058154 | -418.05721 | -418.101636 | 30.948 | CC1=C(CC=O)NC=N1 | Cc1nc[nH]c1CC=O | false | CCCC1CCCC1C | c1c[nH]cn1 | 124.143 | 33.0927 | 0.45952 | 2 | 1 |
74,700 | 3.11335 | 1.54792 | 1.37033 | 1.6909 | 80.36 | -0.2244 | 0.0032 | 0.2275 | 1,024.2178 | 0.161068 | -385.900461 | -385.893144 | -385.892199 | -385.931823 | 29.974 | CC1=CC2OC(C1)C=C2 | CC1=CC2C=CC(C1)O2 | false | CC1CC2CCC(C1)C2 | C1=CC2C=CC(C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
103,626 | 2.16064 | 1.24072 | 1.14337 | 2.483 | 80.89 | -0.2526 | 0.0637 | 0.3163 | 1,267.8799 | 0.203929 | -425.418716 | -425.40838 | -425.407436 | -425.45323 | 39.509 | CC1CC(O)(CO)C1C | CC1CC(O)(CO)C1C | true | CCC1(C)CC(C)C1C | C1CCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
113,791 | 2.99426 | 1.00085 | 0.96284 | 2.3658 | 78.31 | -0.2633 | 0.0765 | 0.3397 | 1,370.8106 | 0.179625 | -424.190657 | -424.180743 | -424.179799 | -424.226432 | 36.096 | CCC1OC1C1(C)CO1 | CCC1OC1C1(C)CO1 | true | CCC1CC1C1(C)CC1 | C1OC1C1CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
91,697 | 3.65853 | 1.30545 | 1.23491 | 2.2421 | 75.33 | -0.2329 | 0.0117 | 0.2446 | 1,087.3822 | 0.160678 | -423.030127 | -423.022382 | -423.021438 | -423.062113 | 31.019 | CC1=CC2OC1CC2O | CC1=CC2OC1CC2O | true | CC1CC2CC1CC2C | C1=CC2CCC1O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
63,607 | 2.44303 | 1.32948 | 1.07208 | 3.2431 | 80.49 | -0.2587 | -0.0523 | 0.2064 | 1,191.826 | 0.146122 | -398.125903 | -398.116434 | -398.11549 | -398.160216 | 34.48 | CC1(C)CN1C(=N)C#N | CC1(C)CN1C(=N)C#N | true | CCC(C)C1CC1(C)C | C1CN1 | 123.159 | 34.1247 | 0.58145 | 2 | 1 |
28,304 | 5.4368 | 1.34312 | 1.07704 | 3.0657 | 65.69 | -0.1993 | 0.0066 | 0.2059 | 1,012.1633 | 0.091817 | -452.778679 | -452.772226 | -452.771282 | -452.809327 | 25.514 | OC1=CN2C=COC2=N1 | Oc1cn2ccoc2n1 | false | CC1CC2CCCC2C1 | c1cn2ccoc2n1 | 124.099 | 29.1228 | 0.6329 | 4 | 1 |
4,944 | 4.95469 | 1.29085 | 1.11755 | 1.7676 | 76.01 | -0.1712 | 0.0529 | 0.2241 | 1,105.8239 | 0.155037 | -344.015602 | -344.007213 | -344.006269 | -344.04884 | 31.074 | CCN1C=CC(N)=C1 | CCn1ccc(N)c1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 110.16 | 34.5184 | 1.0902 | 2 | 1 |
109,998 | 2.06712 | 1.2826 | 0.98938 | 3.7733 | 79.37 | -0.2393 | -0.0159 | 0.2234 | 1,305.4032 | 0.180624 | -424.224413 | -424.214475 | -424.213531 | -424.259821 | 36.127 | CCC1C(O)CC1C=O | CCC1C(O)CC1C=O | true | CCC1CC(C)C1CC | C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
56,884 | 3.01603 | 1.05068 | 0.9049 | 1.403 | 81.02 | -0.2268 | 0.0437 | 0.2705 | 1,346.3311 | 0.168967 | -403.082445 | -403.072782 | -403.071838 | -403.11698 | 36.166 | CC(C#C)N1CC(O)C1 | C#CC(C)N1CC(O)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
23,581 | 2.83997 | 1.55075 | 1.21584 | 0.9616 | 68.64 | -0.2406 | -0.0058 | 0.2347 | 1,007.2238 | 0.112722 | -453.829153 | -453.821738 | -453.820794 | -453.861038 | 28.751 | ON=C1C2C3C(O)C1N23 | ON=C1C2C(O)C3C1N23 | false | CCC1C2C(C)C3C1C23 | N=C1C2CC3C1N23 | 126.115 | 28.4313 | -1.3739 | 4 | 2 |
15,185 | 8.3102 | 0.67935 | 0.65905 | 0.7696 | 80.38 | -0.2475 | 0.0922 | 0.3396 | 1,789.6618 | 0.199038 | -350.188449 | -350.178749 | -350.177805 | -350.223968 | 34.257 | CCCOCC1CC1 | CCCOCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 114.188 | 33.834 | 1.823 | 1 | 0 |
106,373 | 3.59838 | 1.13857 | 1.08019 | 1.5162 | 85.12 | -0.2399 | 0.0882 | 0.3281 | 1,275.2133 | 0.206252 | -388.289632 | -388.280729 | -388.279785 | -388.322849 | 35.211 | CCC12CC(O1)C(C)C2 | CCC12CC(C)C(C1)O2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
46,673 | 2.9054 | 1.82583 | 1.37479 | 2.4912 | 65.66 | -0.2493 | -0.0439 | 0.2055 | 913.7504 | 0.11233 | -457.662544 | -457.655871 | -457.654926 | -457.693615 | 26.443 | O=C1COC2C3CC12O3 | O=C1COC2C3CC12O3 | true | CC1CCC2C3CC12C3 | O=C1COC2C3CC12O3 | 126.111 | 26.968 | -0.5044 | 3 | 0 |
95,878 | 2.5457 | 1.2684 | 1.0851 | 2.747 | 78.73 | -0.2368 | -0.0246 | 0.2121 | 1,227.3518 | 0.182469 | -424.24885 | -424.239947 | -424.239003 | -424.282407 | 33.789 | CC1CCOC(C1)C=O | CC1CCOC(C=O)C1 | false | CCC1CCCC(C)C1 | C1CCOCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
19,335 | 5.08703 | 1.68771 | 1.5138 | 3.5351 | 66.76 | -0.2346 | 0.0027 | 0.2372 | 828.2 | 0.108299 | -341.508719 | -341.502435 | -341.501491 | -341.538978 | 24.809 | N#CC12NC1C1CC21 | N#CC12NC1C1CC12 | false | CCC12CC1C1CC12 | C1C2C1C1NC21 | 106.128 | 26.8647 | -0.12972 | 2 | 1 |
83,411 | 2.59971 | 1.38555 | 1.1262 | 14.4849 | 74.14 | -0.1651 | -0.0331 | 0.1319 | 1,127.5849 | 0.148283 | -439.010501 | -439.001786 | -439.000842 | -439.044185 | 32.142 | [NH3+]C1C2CCC12C([O-])=O | [NH3+]C1C2CCC12C(=O)[O-] | false | CC(C)C12CCC1C2C | C1CC2CC12 | 127.143 | 26.8401 | -2.2432 | 2 | 1 |
10,052 | 3.34271 | 1.248 | 0.9754 | 2.6576 | 74.24 | -0.2489 | -0.0236 | 0.2254 | 1,207.7251 | 0.150112 | -347.785125 | -347.77548 | -347.774535 | -347.820256 | 33.566 | CCC(CC#C)C=O | C#CCC(C=O)CC | false | CCCC(CC)CC | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
70,267 | 3.74832 | 1.07874 | 0.95246 | 1.352 | 81.3 | -0.2516 | 0.0533 | 0.3049 | 1,260.0329 | 0.159 | -385.854898 | -385.846439 | -385.845494 | -385.88753 | 33.736 | OC12CC1CC(C2)C#C | C#CC1CC2CC2(O)C1 | false | CCC1CC2CC2(C)C1 | C1CC2CC2C1 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
34,168 | 3.89106 | 1.62652 | 1.41888 | 4.9317 | 72.32 | -0.25 | 0.0003 | 0.2503 | 900.3226 | 0.114705 | -379.589763 | -379.583557 | -379.582613 | -379.620254 | 25.29 | N#CC12CC3C4C(C14)N23 | N#CC12CC3C4C(C41)N32 | false | CCC12CC3C4C(C31)C42 | C1C2C3C4C1N2C34 | 118.139 | 29.356 | -0.03512 | 2 | 0 |
97,911 | 6.27556 | 0.52286 | 0.49937 | 2.2201 | 75.56 | -0.254 | -0.0476 | 0.2064 | 2,099.8327 | 0.132384 | -458.928618 | -458.918235 | -458.917291 | -458.966366 | 35.122 | OCC#CCC(O)C=O | O=CC(O)CC#CCO | false | CCCCCC(C)CC | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
1,597 | 3.98481 | 2.34624 | 1.57705 | 4.0183 | 52.23 | -0.2601 | 0.0068 | 0.2669 | 735.0894 | 0.088374 | -360.505528 | -360.498134 | -360.49719 | -360.53703 | 26.775 | NC(=O)C(O)C#C | C#CC(O)C(N)=O | false | CCC(C)C(C)C | 99.089 | 24.0342 | -1.5342 | 2 | 2 | |
56,204 | 3.70554 | 0.86099 | 0.81464 | 3.2054 | 75.81 | -0.2332 | 0.0344 | 0.2676 | 1,476.5355 | 0.170441 | -440.300656 | -440.291118 | -440.290174 | -440.336657 | 34.69 | NC(=O)COC1CCC1 | NC(=O)COC1CCC1 | true | CC(C)CCC1CCC1 | C1CCC1 | 129.159 | 32.7854 | 0.0408 | 2 | 1 |
47,634 | 2.49417 | 1.63874 | 1.03848 | 7.5466 | 75.48 | -0.2228 | -0.0674 | 0.1554 | 1,097.7751 | 0.125941 | -437.920617 | -437.912603 | -437.911659 | -437.954017 | 29.606 | O=C1CCNC=CC1=O | O=C1C=CNCCC1=O | false | CC1CCCCCC1C | O=C1C=CNCCC1=O | 125.127 | 31.7737 | -0.3684 | 3 | 1 |
37,238 | 4.01767 | 1.36945 | 1.21139 | 3.6589 | 74.79 | -0.2146 | 0.0612 | 0.2758 | 1,042.2915 | 0.148405 | -401.825226 | -401.818125 | -401.817181 | -401.856702 | 28.641 | C1OCC11C2C3NC3C12 | C1OCC12C1C3NC3C12 | false | C1CC2(C1)C1C3CC3C12 | C1OCC12C1C3NC3C12 | 123.155 | 30.9437 | -0.397 | 2 | 1 |
7,010 | 2.33139 | 1.9393 | 1.51481 | 1.5935 | 77.97 | -0.2376 | 0.0784 | 0.316 | 1,014.3336 | 0.197911 | -350.208161 | -350.198623 | -350.197678 | -350.24167 | 35.918 | CC1OC(C)C1(C)C | CC1OC(C)C1(C)C | true | CC1CC(C)C1(C)C | C1COC1 | 114.188 | 33.79 | 1.8198 | 1 | 0 |
41,853 | 2.39772 | 2.04667 | 1.6271 | 1.8597 | 74.59 | -0.2412 | 0.0164 | 0.2576 | 921.8641 | 0.163007 | -423.042876 | -423.036046 | -423.035102 | -423.07375 | 28.426 | C1CC2OC(CC=C2)O1 | C1=CC2CCOC(C1)O2 | false | C1CC2CCCC(C1)C2 | C1=CC2CCOC(C1)O2 | 126.155 | 32.987 | 1.0779 | 2 | 0 |
33,787 | 3.5425 | 1.41503 | 1.20876 | 0.5299 | 77.89 | -0.2182 | 0.0357 | 0.2539 | 1,055.3253 | 0.148487 | -401.866789 | -401.859202 | -401.858258 | -401.898502 | 30.578 | C#CC12CN(C1)CCO2 | C#CC12CN(CCO1)C2 | false | CCC12CCCC(C1)C2 | C1CN2CC(C2)O1 | 123.155 | 33.956 | -0.2958 | 2 | 0 |
75,804 | 3.22475 | 1.241 | 1.04597 | 1.8672 | 73.31 | -0.2483 | 0.0295 | 0.2778 | 1,165.2915 | 0.146969 | -439.083821 | -439.075056 | -439.074112 | -439.118023 | 31.266 | CN1C(=O)CC11COC1 | CN1C(=O)CC12COC2 | false | CC1CC2(CCC2)C1C | O=C1CC2(COC2)N1 | 127.143 | 30.937 | -0.3825 | 2 | 0 |
22,467 | 3.38182 | 0.73454 | 0.61563 | 2.7484 | 77.82 | -0.2501 | -0.0413 | 0.2088 | 1,697.9085 | 0.119875 | -437.816552 | -437.806575 | -437.805631 | -437.852866 | 34.452 | ON=C(CCC=O)C#C | C#CC(CCC=O)=NO | false | CCCCC(CC)CC | 125.127 | 33.3525 | 0.4289 | 3 | 1 | |
93,225 | 2.68427 | 1.31124 | 0.93003 | 2.8107 | 76.69 | -0.2576 | 0.0173 | 0.2749 | 1,262.7512 | 0.171615 | -440.305117 | -440.296133 | -440.295188 | -440.338743 | 34.126 | CC1CC(O)COC1=N | CC1CC(O)COC1=N | true | CC1CCC(C)C(C)C1 | N=C1CCCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
22,766 | 1.8541 | 1.63675 | 1.05437 | 3.9894 | 69.69 | -0.2755 | -0.03 | 0.2455 | 1,149.4993 | 0.110436 | -453.886208 | -453.877301 | -453.876357 | -453.920367 | 31.518 | CC1OC(C#N)C1=NO | CC1OC(C#N)C1=NO | true | CCC1CC(C)C1CC | N=C1COC1 | 126.115 | 29.1695 | 0.12748 | 4 | 1 |
48,120 | 3.28605 | 1.26013 | 1.03739 | 1.0398 | 62.98 | -0.2549 | -0.1095 | 0.1454 | 1,104.6824 | 0.100077 | -473.84173 | -473.833674 | -473.83273 | -473.875744 | 27.548 | O=CC(=O)C1CN=CO1 | O=CC(=O)C1CN=CO1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 127.099 | 29.303 | -0.8185 | 4 | 0 |
19,340 | 5.44231 | 1.70947 | 1.53499 | 3.954 | 55.64 | -0.2821 | -0.0264 | 0.2557 | 775.4534 | 0.070907 | -397.300813 | -397.294823 | -397.293879 | -397.330946 | 22.625 | N#CC12OC1C1OC21 | N#CC12OC1C1OC12 | false | CCC12CC1C1CC12 | O1C2C1C1OC21 | 109.084 | 21.878 | -0.57142 | 3 | 0 |
38,234 | 3.19401 | 2.08919 | 1.74563 | 0.6757 | 71.99 | -0.228 | 0.0354 | 0.2633 | 818.543 | 0.136804 | -421.658773 | -421.652687 | -421.651743 | -421.688654 | 26.851 | C1C2OC11COC3C2C13 | C1OC2C3C4CC1(O4)C23 | false | C1CC23CC(C2)C2C1C23 | C1OC2C3C4CC1(O4)C23 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
43,161 | 2.83196 | 1.5416 | 1.25629 | 4.2779 | 66.38 | -0.2535 | -0.0469 | 0.2066 | 982.8814 | 0.101586 | -436.673503 | -436.666405 | -436.665461 | -436.705269 | 26.695 | O=C1C2COC1C2C#N | N#CC1C2COC1C2=O | false | CCC1C2CCC1C2C | O=C1C2COC1C2 | 123.111 | 27.34 | -0.27612 | 3 | 0 |
54,413 | 2.41743 | 1.47567 | 1.15788 | 2.6651 | 84.59 | -0.2338 | -0.0102 | 0.2236 | 1,172.2307 | 0.180982 | -387.099546 | -387.090148 | -387.089204 | -387.133608 | 35.47 | CC(=O)C12CC1(C)CC2 | CC(=O)C12CCC1(C)C2 | false | CC(C)C12CCC1(C)C2 | C1CC2CC12 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
1,484 | 3.11831 | 1.99408 | 1.42419 | 3.6266 | 65.37 | -0.2483 | 0.0344 | 0.2828 | 915.0703 | 0.158888 | -327.016183 | -327.007455 | -327.006511 | -327.050161 | 30.371 | CCC(C)NC=O | CCC(C)NC=O | true | CCCC(C)CC | 101.149 | 28.9527 | 0.5309 | 1 | 1 | |
62,145 | 5.14447 | 0.67269 | 0.62314 | 4.2995 | 71.06 | -0.2723 | 0.0065 | 0.2789 | 1,686.6679 | 0.134948 | -455.170689 | -455.160989 | -455.160045 | -455.206269 | 33.625 | NC(COC=O)CC#N | N#CCC(N)COC=O | false | CCCCC(C)CCC | 128.131 | 30.2214 | -0.59962 | 4 | 1 | |
116,593 | 4.0739 | 0.9334 | 0.79692 | 3.1266 | 69.58 | -0.2776 | -0.0125 | 0.2652 | 1,414.4372 | 0.124025 | -475.082792 | -475.074312 | -475.073368 | -475.11742 | 29.667 | CCN=C1COC(=O)O1 | CCN=C1COC(=O)O1 | true | CCCC1CCC(C)C1 | N=C1COC(=O)O1 | 129.115 | 30.409 | 0.5716 | 4 | 0 |
122,918 | 3.34168 | 0.66871 | 0.63484 | 1.3591 | 83.27 | -0.2483 | 0.041 | 0.2893 | 1,869.9377 | 0.177975 | -424.165755 | -424.154592 | -424.153647 | -424.203749 | 38.69 | COCCOC(C)C#C | C#CC(C)OCCOC | false | CCCCCC(C)CC | 128.171 | 36.123 | 0.6711 | 2 | 0 | |
47,813 | 2.10819 | 1.96224 | 1.15901 | 4.4246 | 72.15 | -0.2324 | -0.0298 | 0.2026 | 1,058.7623 | 0.149087 | -439.062743 | -439.054944 | -439.054 | -439.095437 | 29.86 | O=C1COCCC2NC12 | O=C1COCCC2NC12 | true | CC1CCCCC2CC12 | O=C1COCCC2NC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
125,505 | 3.52964 | 1.19399 | 0.89798 | 5.0844 | 75.31 | -0.2344 | -0.0481 | 0.1862 | 1,230.6313 | 0.113237 | -450.156351 | -450.147982 | -450.147037 | -450.18943 | 30.224 | CC1=NN(C=O)N=C1N | Cc1nn(C=O)nc1N | false | CCC1CC(C)C(C)C1 | c1cn[nH]n1 | 126.119 | 31.3199 | -0.79298 | 5 | 1 |
15,304 | 4.37131 | 1.09113 | 0.94369 | 3.8931 | 67.09 | -0.2607 | -0.0358 | 0.2249 | 1,172.0668 | 0.117695 | -362.672785 | -362.664692 | -362.663747 | -362.70648 | 28.037 | O=CCC1CC1C#N | N#CC1CC1CC=O | false | CCCC1CC1CC | C1CC1 | 109.128 | 27.891 | 0.73508 | 2 | 0 |
87,656 | 2.91056 | 1.24652 | 1.06754 | 5.5963 | 65.87 | -0.2521 | 0.0031 | 0.2552 | 1,141.0891 | 0.123182 | -475.008557 | -474.999995 | -474.999051 | -475.041774 | 32.002 | NC1C(=O)OC11CC1O | NC1C(=O)OC12CC2O | false | CC1CC2(CC2C)C1C | O=C1CC2(CC2)O1 | 129.115 | 27.4222 | -1.6261 | 4 | 2 |
79,721 | 2.48616 | 1.84872 | 1.46686 | 3.7747 | 71.07 | -0.2336 | -0.0192 | 0.2143 | 949.4122 | 0.134989 | -421.779846 | -421.772258 | -421.771314 | -421.81182 | 29.395 | CC1C2C3OC3C2C1=O | CC1C(=O)C2C3OC3C12 | false | CC1C(C)C2C3CC3C12 | O=C1CC2C3OC3C12 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
58,248 | 2.66971 | 0.96599 | 0.90448 | 0.8903 | 82.21 | -0.257 | 0.0646 | 0.3216 | 1,474.4865 | 0.202596 | -425.412466 | -425.40147 | -425.400526 | -425.448936 | 39.993 | CC(C)C(O)C1OC1C | CC(C)C(O)C1OC1C | true | CC(C)C(C)C1CC1C | C1CO1 | 130.187 | 35.1798 | 0.7906 | 2 | 1 |
86,685 | 2.57405 | 1.34354 | 0.9841 | 4.2579 | 75.35 | -0.228 | 0.0239 | 0.2519 | 1,202.1089 | 0.146465 | -439.070147 | -439.06122 | -439.060276 | -439.10457 | 32.561 | OC1CN(C=O)C11CC1 | O=CN1CC(O)C12CC2 | false | CCC1CC(C)C12CC2 | C1CC2(CC2)N1 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
83,224 | 2.46648 | 1.5751 | 1.36651 | 0.9412 | 76.8 | -0.2324 | 0.0711 | 0.3036 | 1,068.0548 | 0.181982 | -424.210677 | -424.201632 | -424.200688 | -424.243878 | 35.119 | CC1(C)COC2C(O)C12 | CC1(C)COC2C(O)C21 | false | CC1C2CCC(C)(C)C12 | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
52,055 | 2.93044 | 0.88949 | 0.73822 | 4.642 | 70.72 | -0.2634 | -0.0345 | 0.2289 | 1,476.5776 | 0.121501 | -437.878673 | -437.869414 | -437.86847 | -437.914344 | 31.714 | O=CCCC1(CO1)C#N | N#CC1(CCC=O)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
102,195 | 2.15096 | 1.18767 | 0.86591 | 4.2972 | 75.58 | -0.2496 | 0.0268 | 0.2764 | 1,346.7048 | 0.158943 | -419.180346 | -419.170607 | -419.169663 | -419.21567 | 34.589 | OCC(CC#N)C1CN1 | N#CCC(CO)C1CN1 | false | CCCC(CC)C1CC1 | C1CN1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
53,658 | 3.7638 | 0.68504 | 0.59711 | 3.1596 | 84.78 | -0.2307 | -0.0204 | 0.2102 | 1,845.0517 | 0.167368 | -403.122166 | -403.110925 | -403.109981 | -403.161289 | 37.845 | CC#CCNC(C)C=O | CC#CCNC(C)C=O | true | CCCCCC(C)CC | 125.171 | 36.9787 | 0.1867 | 2 | 1 | |
2,549 | 2.29738 | 2.13674 | 1.22052 | 1.3442 | 71.01 | -0.2612 | 0.0795 | 0.3407 | 1,050.7496 | 0.193227 | -312.12476 | -312.115218 | -312.114274 | -312.159031 | 33.705 | CCC(CC)CO | CCC(CC)CO | true | CCC(CC)CC | 102.177 | 31.1578 | 1.4149 | 1 | 1 | |
54,478 | 3.32696 | 1.4002 | 1.12428 | 1.8154 | 73.62 | -0.2463 | -0.027 | 0.2193 | 1,091.104 | 0.134601 | -421.838144 | -421.829995 | -421.829051 | -421.871106 | 30.654 | CC(=O)C12CC=CC1O2 | CC(=O)C12CC=CC1O2 | true | CC(C)C12CCCC1C2 | C1=CC2OC2C1 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
52,150 | 3.50883 | 1.10765 | 0.99611 | 3.8776 | 72.37 | -0.2329 | 0.0234 | 0.2563 | 1,213.3489 | 0.14787 | -439.030832 | -439.022574 | -439.02163 | -439.064808 | 30.499 | O=CNCC1C2CC1O2 | O=CNCC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
55,590 | 2.54694 | 1.20305 | 0.82127 | 4.8061 | 71.09 | -0.2417 | -0.0341 | 0.2076 | 1,327.1668 | 0.123294 | -471.269752 | -471.260257 | -471.259313 | -471.305506 | 32.657 | CC(=O)NC(=N)NC=O | CC(=O)NC(=N)NC=O | true | CCCC(C)CC(C)C | 129.119 | 30.7431 | -1.19673 | 3 | 3 | |
124,039 | 3.78499 | 1.64664 | 1.16892 | 3.5723 | 71.75 | -0.2118 | -0.0488 | 0.163 | 967.5728 | 0.103348 | -436.673937 | -436.667564 | -436.66662 | -436.704776 | 24.862 | C1OC2=C(ON=C2)C=C1 | C1=Cc2oncc2OC1 | false | C1CCC2CCCC2C1 | C1=Cc2oncc2OC1 | 123.111 | 31.032 | 1.0802 | 3 | 0 |
87,596 | 3.46352 | 1.3077 | 1.18803 | 1.1543 | 78.2 | -0.2408 | -0.0032 | 0.2376 | 1,105.699 | 0.147997 | -401.910378 | -401.902649 | -401.901704 | -401.942431 | 30.482 | CC1OC11C=CC2NC12 | CC1OC12C=CC1NC12 | false | CC1CC12CCC1CC12 | C1=CC2(CO2)C2NC12 | 123.155 | 33.1297 | 0.0541 | 2 | 1 |
71,016 | 3.72369 | 1.43421 | 1.29218 | 2.4222 | 74.74 | -0.2428 | 0.0663 | 0.3091 | 1,015.622 | 0.160871 | -422.95897 | -422.951871 | -422.950927 | -422.989852 | 30.189 | OC12CC3(C1)OCC3C2 | OC12CC3COC3(C1)C2 | false | CC12CC3CCC3(C1)C2 | C1OC23CC(CC12)C3 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
2,170 | 3.83701 | 3.14546 | 1.83386 | 3.2874 | 49.46 | -0.2735 | 0.001 | 0.2745 | 656.1992 | 0.102939 | -381.632242 | -381.626073 | -381.625129 | -381.662309 | 22.573 | OC1CCOC1=O | O=C1OCCC1O | false | CC1CCCC1C | O=C1CCCO1 | 102.089 | 21.5828 | -0.7058 | 3 | 1 |
20,510 | 9.40272 | 0.99937 | 0.90849 | 4.4589 | 68.4 | -0.2636 | -0.0566 | 0.207 | 1,199.9493 | 0.083195 | -377.459763 | -377.452443 | -377.451499 | -377.494581 | 24.511 | CC#CC1=NON=C1 | CC#Cc1cnon1 | false | CCCC1CCCC1 | c1cnon1 | 108.1 | 26.85 | 0.441 | 3 | 0 |
60,477 | 5.4653 | 0.50539 | 0.48017 | 1.4872 | 90 | -0.2506 | 0.0578 | 0.3085 | 2,319.1591 | 0.201689 | -388.260891 | -388.249375 | -388.248431 | -388.298997 | 40.649 | CC(C)OCCCC#C | C#CCCCOC(C)C | false | CCCCCCC(C)C | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
9,912 | 4.50712 | 0.96283 | 0.90133 | 0.9513 | 79.34 | -0.2429 | 0.0897 | 0.3327 | 1,411.651 | 0.198057 | -350.193362 | -350.183628 | -350.182684 | -350.228248 | 35.519 | CCCOC1(C)CC1 | CCCOC1(C)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 114.188 | 33.882 | 1.9655 | 1 | 0 |
16,714 | 5.98893 | 1.39596 | 1.25185 | 0.9041 | 80.51 | -0.2164 | -0.0169 | 0.1996 | 973.3927 | 0.131169 | -309.440041 | -309.433134 | -309.432189 | -309.470854 | 27.485 | C#CC1=CC2CC2C1 | C#CC1=CC2CC2C1 | true | CCC1CC2CC2C1 | C1=CC2CC2C1 | 104.152 | 33.13 | 1.5858 | 0 | 0 |
92,629 | 2.61928 | 1.61948 | 1.55335 | 1.2958 | 70.36 | -0.2408 | 0.0839 | 0.3247 | 980.178 | 0.160888 | -460.175337 | -460.167671 | -460.166727 | -460.207765 | 29.594 | CC1OC2COCC2O1 | CC1OC2COCC2O1 | true | CC1CC2CCCC2C1 | C1OC2COCC2O1 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
61,867 | 4.4784 | 0.65908 | 0.64076 | 4.654 | 76.67 | -0.2463 | -0.0206 | 0.2257 | 1,749.3692 | 0.167577 | -440.337401 | -440.32641 | -440.325466 | -440.375245 | 37.685 | CC(CC=O)CC(N)=O | CC(CC=O)CC(N)=O | true | CCCC(C)CC(C)C | 129.159 | 33.6564 | 0.0869 | 2 | 1 | |
34,330 | 2.82879 | 1.62575 | 1.31211 | 2.0001 | 81.92 | -0.2267 | 0.0294 | 0.2561 | 1,019.0601 | 0.147607 | -364.703516 | -364.695981 | -364.695037 | -364.735077 | 30.866 | C#CC12CCC1C1CN21 | C#CC12CCC1C1CN12 | false | CCC12CCC1C1CC12 | C1CC2C1C1CN21 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
104,868 | 2.21998 | 1.34336 | 1.07558 | 1.3641 | 86.77 | -0.233 | 0.0307 | 0.2636 | 1,269.7796 | 0.205668 | -388.301906 | -388.292038 | -388.291094 | -388.336663 | 37.197 | CCC1(CO)CCC=C1 | CCC1(CO)C=CCC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
40,613 | 3.58978 | 1.41053 | 1.22277 | 2.0047 | 74.9 | -0.2188 | 0.0566 | 0.2754 | 1,049.6505 | 0.147703 | -401.812973 | -401.805529 | -401.804585 | -401.845382 | 29.167 | C1OC1C1C2C3CC3N12 | C1OC1C1C2C3CC3N12 | true | C1CC1C1C2C3CC3C12 | C1OC1C1C2C3CC3N12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
68,590 | 2.10819 | 1.92377 | 1.58019 | 2.2834 | 70.09 | -0.2419 | 0.055 | 0.2969 | 965.4008 | 0.158799 | -460.137132 | -460.128834 | -460.12789 | -460.169173 | 33.48 | CC1(O)C2CC1(O)CO2 | CC1(O)C2CC1(O)CO2 | true | CC12CCC(C1)C2(C)C | C1OC2CC1C2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
76,410 | 2.65625 | 1.11505 | 1.09106 | 0.8722 | 78.65 | -0.2499 | 0.0711 | 0.321 | 1,267.8284 | 0.179988 | -424.185754 | -424.175655 | -424.174711 | -424.220862 | 37.037 | CC1C(O)C1(C)C1CO1 | CC1C(O)C1(C)C1CO1 | true | CC1C(C)C1(C)C1CC1 | C1CC1C1CO1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
120,608 | 3.3648 | 0.78592 | 0.69965 | 2.2094 | 85.61 | -0.2537 | -0.0322 | 0.2215 | 1,702.0208 | 0.191963 | -404.35039 | -404.339776 | -404.338831 | -404.386719 | 37.707 | CCCC1NC1(C)C=O | CCCC1NC1(C)C=O | true | CCCC1CC1(C)CC | C1CN1 | 127.187 | 36.3007 | 0.7159 | 2 | 1 |
8,888 | 3.51088 | 1.27913 | 1.02843 | 3.332 | 76.6 | -0.2311 | 0.0377 | 0.2687 | 1,234.467 | 0.186965 | -366.302587 | -366.292291 | -366.291347 | -366.338589 | 35.554 | CCN(C)C(=O)CC | CCC(=O)N(C)CC | false | CCC(C)C(C)CC | 115.176 | 33.602 | 0.8747 | 1 | 0 | |
3,094 | 3.85623 | 1.9952 | 1.67357 | 2.8114 | 58.86 | -0.2413 | -0.0186 | 0.2227 | 786.4513 | 0.123474 | -345.645491 | -345.637911 | -345.636967 | -345.677107 | 27.134 | CC1C(O)C1C=O | CC1C(O)C1C=O | true | CCC1C(C)C1C | C1CC1 | 100.117 | 24.7248 | -0.1879 | 2 | 1 |
14,385 | 3.78927 | 2.18832 | 1.90271 | 3.0832 | 66.71 | -0.2343 | 0.0673 | 0.3016 | 769.0373 | 0.142393 | -363.793578 | -363.78672 | -363.785776 | -363.823939 | 27.805 | CC1(O)C2C3C1CN23 | CC1(O)C2CN3C2C31 | false | CC1(C)C2CC3C2C31 | C1C2CN3C1C23 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
84,422 | 2.92265 | 1.29141 | 0.98336 | 2.1952 | 76.97 | -0.2254 | -0.0153 | 0.2101 | 1,193.253 | 0.147856 | -439.119715 | -439.110992 | -439.110048 | -439.153314 | 32.494 | CC1C(O)C=CN1C=O | CC1C(O)C=CN1C=O | true | CCC1CCC(C)C1C | C1=CNCC1 | 127.143 | 32.5118 | -0.2785 | 2 | 1 |
127,267 | 5.57528 | 0.93525 | 0.80509 | 4.5703 | 81.52 | -0.1954 | 0.0192 | 0.2146 | 1,391.3102 | 0.137951 | -414.205548 | -414.19682 | -414.195876 | -414.239824 | 31.201 | CN1C=C(NC=N)C=N1 | Cn1cc(NC=N)cn1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 124.147 | 35.6144 | 0.43907 | 3 | 2 |
118,159 | 3.14782 | 0.90852 | 0.82057 | 1.0252 | 75.64 | -0.2505 | 0.0706 | 0.3211 | 1,503.3681 | 0.181313 | -461.328055 | -461.31814 | -461.317196 | -461.363853 | 35.175 | COCC(O)C1CCO1 | COCC(O)C1CCO1 | true | CCCC(C)C1CCC1 | C1COC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
11,784 | 4.11533 | 1.77293 | 1.62741 | 1.6035 | 71.29 | -0.2316 | 0.0033 | 0.235 | 878.082 | 0.153937 | -347.762674 | -347.755503 | -347.754559 | -347.793902 | 28.402 | CCC12CC(O1)C=C2 | CCC12C=CC(C1)O2 | false | CCC12CCC(C1)C2 | C1=CC2CC1O2 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
121,220 | 2.44956 | 0.97382 | 0.73735 | 3.244 | 77.88 | -0.2421 | 0.0217 | 0.2638 | 1,528.2324 | 0.170396 | -440.289264 | -440.279483 | -440.278539 | -440.325105 | 34.22 | OCCC1CCN1C=O | O=CN1CCC1CCO | false | CCCC1CCC1CC | C1CNC1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
49,189 | 3.33703 | 1.319 | 1.21449 | 3.4429 | 82.73 | -0.2457 | -0.0544 | 0.1913 | 1,092.3313 | 0.162227 | -385.921682 | -385.914447 | -385.913503 | -385.953458 | 28.93 | O=CC1=CC2CCC1C2 | O=CC1=CC2CCC1C2 | true | CCC1CC2CCC1C2 | C1=CC2CCC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
63,616 | 2.57913 | 1.12991 | 0.95767 | 1.904 | 79.3 | -0.2458 | -0.0899 | 0.1559 | 1,308.6144 | 0.156141 | -423.046259 | -423.036548 | -423.035604 | -423.081013 | 35.286 | CC1(C)CC1C(=O)C=O | CC1(C)CC1C(=O)C=O | true | CCC(C)C1CC1(C)C | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
87,989 | 2.54278 | 1.26151 | 1.22325 | 1.6431 | 85.83 | -0.2215 | 0.0803 | 0.3018 | 1,229.5974 | 0.20333 | -388.270195 | -388.260134 | -388.25919 | -388.304969 | 38.059 | CC1CC11OCC1(C)C | CC1CC12OCC2(C)C | false | CC1CC12CCC2(C)C | C1CC2(CC2)O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
54,759 | 2.65855 | 1.45286 | 1.17308 | 3.6076 | 72.98 | -0.2422 | -0.0191 | 0.2231 | 1,101.912 | 0.146002 | -439.020345 | -439.011622 | -439.010677 | -439.054049 | 32.517 | CC(=O)C1N2CC1(O)C2 | CC(=O)C1N2CC1(O)C2 | true | CC(C)C1C2CC1(C)C2 | C1C2CN1C2 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
124,732 | 3.1359 | 0.62434 | 0.59403 | 7.1473 | 80.29 | -0.263 | -0.1082 | 0.1547 | 1,934.9477 | 0.118937 | -471.207719 | -471.196434 | -471.19549 | -471.248979 | 35.807 | CC([NH3+])C1=N[N-]C(=O)O1 | CC([NH3+])c1n[n-]c(=O)o1 | false | CC1CCC(C(C)C)C1 | O=c1[n-]nco1 | 129.119 | 27.3961 | -1.7051 | 3 | 1 |
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