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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,657 | 3.14206 | 1.72947 | 1.13108 | 3.6932 | 80.3 | -0.202 | -0.034 | 0.168 | 1,020.5959 | 0.126688 | -400.809727 | -400.8028 | -400.801856 | -400.841087 | 27.17 | O=C1CC=C2C=CCN12 | O=C1CC=C2C=CCN12 | true | CC1CCC2CCCC12 | O=C1CC=C2C=CCN12 | 121.139 | 33.553 | 0.6724 | 1 | 0 |
54,228 | 2.24742 | 1.52207 | 1.26946 | 1.6507 | 72.79 | -0.2416 | -0.0362 | 0.2054 | 1,082.6027 | 0.146286 | -439.137462 | -439.128199 | -439.127255 | -439.171763 | 34.163 | CC1(CCC1=O)C(N)=O | CC1(C(N)=O)CCC1=O | false | CC(C)C1(C)CCC1C | O=C1CCC1 | 127.143 | 31.5424 | -0.1591 | 2 | 1 |
17,941 | 3.48771 | 2.4185 | 2.14589 | 2.217 | 61.23 | -0.2295 | -0.0028 | 0.2267 | 692.4907 | 0.107683 | -382.483028 | -382.477086 | -382.476142 | -382.5126 | 24.513 | OC12C3OC1C=CC23 | OC12C3C=CC1C2O3 | false | CC12C3CCC1C2C3 | C1=CC2C3OC1C23 | 110.112 | 26.2408 | -0.3155 | 2 | 1 |
26,622 | 2.4049 | 1.89107 | 1.05863 | 4.1381 | 71.78 | -0.1915 | -0.0287 | 0.1627 | 1,036.839 | 0.101462 | -473.856018 | -473.848416 | -473.847472 | -473.887838 | 29.428 | OC1=C(O)C(=N)OC=C1 | N=c1occc(O)c1O | false | CC1CCCC(C)C1C | N=c1cccco1 | 127.099 | 27.8923 | 0.17027 | 4 | 3 |
128,061 | 4.4254 | 1.04727 | 0.85158 | 1.8921 | 73.72 | -0.2235 | -0.0368 | 0.1867 | 1,304.8468 | 0.124961 | -434.06666 | -434.057904 | -434.05696 | -434.101987 | 30.494 | CNC(=N)C1=NOC=C1 | CNC(=N)c1ccon1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 125.131 | 32.3914 | 0.21937 | 3 | 2 |
78,117 | 2.58466 | 1.33173 | 1.08314 | 1.3301 | 90.92 | -0.2055 | 0.0914 | 0.2969 | 1,280.0232 | 0.214998 | -368.380226 | -368.370083 | -368.369138 | -368.414104 | 39.494 | CN1C2C1(C)CC2(C)C | CN1C2C(C)(C)CC21C | false | CC1C2C(C)(C)CC12C | C1CC2NC12 | 125.215 | 38.354 | 1.489 | 1 | 0 |
52,576 | 1.81435 | 0.92508 | 0.64263 | 4.343 | 86.22 | -0.2636 | 0.0189 | 0.2825 | 1,749.333 | 0.120701 | -363.568101 | -363.557171 | -363.556227 | -363.607856 | 35.272 | CC#CC(C#N)C#CC | CC#CC(C#N)C#CC | true | CCCC(CC)CCC | 117.151 | 36.003 | 1.17278 | 1 | 0 | |
21,921 | 3.61406 | 1.92915 | 1.293 | 2.5445 | 52.98 | -0.2485 | -0.0446 | 0.2039 | 855.2525 | 0.082761 | -451.758862 | -451.751481 | -451.750537 | -451.791202 | 25.741 | OCC1=C(O)N=NO1 | OCc1onnc1O | false | CCC1CCCC1C | c1conn1 | 116.076 | 21.8856 | -0.7325 | 5 | 2 |
126,190 | 1.86888 | 1.78713 | 0.99314 | 2.5328 | 86.42 | -0.2178 | 0.0285 | 0.2463 | 1,261.0619 | 0.18249 | -383.308785 | -383.298647 | -383.297702 | -383.344953 | 35.514 | CCC1=C(C)C=NN1C | CCc1c(C)cnn1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 124.187 | 37.323 | 1.29092 | 2 | 0 |
83,887 | 2.08327 | 1.89143 | 1.33388 | 3.3093 | 69.85 | -0.2371 | 0.0515 | 0.2886 | 1,018.5654 | 0.161121 | -460.137848 | -460.129801 | -460.128857 | -460.170054 | 31.891 | OC1C2COCC(O)C12 | OC1COCC2C(O)C12 | false | CC1CCCC2C(C)C12 | C1CC2CC2CO1 | 130.143 | 29.8126 | -1.0156 | 3 | 2 |
76,851 | 2.59379 | 1.70291 | 1.4217 | 2.0727 | 64.77 | -0.2593 | 0.0046 | 0.2639 | 947.5948 | 0.124674 | -474.993001 | -474.985299 | -474.984355 | -475.025401 | 29.607 | OC1C(O)C2C1OC2=N | N=C1OC2C(O)C(O)C12 | false | CC1CC2C(C)C(C)C12 | N=C1OC2CCC12 | 129.115 | 28.1033 | -1.28593 | 4 | 3 |
92,826 | 2.51869 | 1.71136 | 1.28068 | 2.2286 | 76.07 | -0.2256 | 0.0243 | 0.2499 | 1,034.117 | 0.160478 | -419.181647 | -419.173344 | -419.172399 | -419.213943 | 32.466 | CC12CNC1=NCC2O | CC12CNC1=NCC2O | true | CC1CCC2CCC12C | C1CC2CNC2=N1 | 126.159 | 34.4185 | -0.6311 | 3 | 2 |
7,703 | 3.56002 | 2.08545 | 1.32558 | 3.274 | 63.85 | -0.2734 | -0.0529 | 0.2205 | 852.1843 | 0.096552 | -398.656156 | -398.649539 | -398.648595 | -398.687642 | 24.255 | N=C1OC(=O)CC=C1 | N=C1C=CCC(=O)O1 | false | CC1CCCC(C)C1 | N=C1C=CCC(=O)O1 | 111.1 | 27.5757 | 0.46677 | 3 | 1 |
119,241 | 2.04171 | 1.14823 | 0.87815 | 3.4436 | 83.15 | -0.246 | 0.0297 | 0.2757 | 1,447.1726 | 0.19299 | -404.369482 | -404.35925 | -404.358306 | -404.405395 | 37.255 | CCCC1(CC1)NC=O | CCCC1(NC=O)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 127.187 | 36.0727 | 1.0651 | 1 | 1 |
87,962 | 3.4728 | 0.97668 | 0.88992 | 0.1034 | 93.32 | -0.2523 | 0.0868 | 0.3391 | 1,475.8985 | 0.229495 | -352.37167 | -352.361999 | -352.361055 | -352.406395 | 37.601 | CC1CC11CCC(C)C1 | CC1CCC2(C1)CC2C | false | CC1CCC2(C1)CC2C | C1CCC2(C1)CC2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
32,457 | 3.2735 | 1.24177 | 0.90741 | 1.9641 | 69.19 | -0.1746 | 0.0441 | 0.2187 | 1,234.2551 | 0.12315 | -475.021259 | -475.011865 | -475.010921 | -475.05542 | 33.474 | COC1=COC(N)=C1O | COc1coc(N)c1O | false | CCC1CCC(C)C1C | c1ccoc1 | 129.115 | 31.3372 | 0.576 | 4 | 2 |
128,639 | 4.99669 | 1.09172 | 0.90611 | 1.1315 | 76.06 | -0.2321 | -0.0656 | 0.1665 | 1,266.6102 | 0.124229 | -434.08563 | -434.077248 | -434.076304 | -434.119177 | 29.74 | COC1=NC=C(C)N=N1 | COc1ncc(C)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 125.131 | 31.116 | 0.18862 | 4 | 0 |
15,453 | 3.37827 | 2.08131 | 1.40494 | 2.8166 | 61 | -0.251 | -0.0267 | 0.2244 | 826.6979 | 0.084028 | -377.524453 | -377.517576 | -377.516631 | -377.555771 | 25.165 | O=C1NC=NC1C#C | C#CC1N=CNC1=O | false | CCC1CCCC1C | O=C1CN=CN1 | 108.1 | 29.2557 | -0.8537 | 2 | 1 |
118,061 | 3.31246 | 0.71389 | 0.61772 | 0.9662 | 93.73 | -0.2472 | 0.0857 | 0.3329 | 1,948.175 | 0.249096 | -390.696836 | -390.68465 | -390.683706 | -390.734819 | 43.69 | CCCC(C)C(C)OC | CCCC(C)C(C)OC | true | CCCC(C)C(C)CC | 130.231 | 40.543 | 2.4575 | 1 | 0 | |
69,930 | 3.36826 | 1.55074 | 1.33564 | 1.6585 | 79.71 | -0.2338 | 0.0278 | 0.2616 | 1,021.9423 | 0.15997 | -385.86867 | -385.861161 | -385.860217 | -385.900294 | 30.183 | CC12OC1C1CC=CC21 | CC12OC1C1CC=CC12 | false | CC12CC1C1CCCC12 | C1=CC2C(C1)C1OC21 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
1,846 | 6.10021 | 2.12547 | 1.6076 | 3.6461 | 60 | -0.2108 | 0.0052 | 0.216 | 747.8167 | 0.11381 | -324.634527 | -324.627867 | -324.626923 | -324.664897 | 24.669 | CC1=CCC(=O)N1 | CC1=CCC(=O)N1 | true | CC1CCC(C)C1 | O=C1CC=CN1 | 97.117 | 26.5167 | 0.4101 | 1 | 1 |
87,045 | 2.34205 | 1.38924 | 0.99998 | 1.8448 | 85.83 | -0.2392 | 0.0437 | 0.2829 | 1,257.8159 | 0.169111 | -365.939984 | -365.930532 | -365.929588 | -365.974094 | 35.97 | CC1NC1(C#C)C1CC1 | C#CC1(C2CC2)NC1C | false | CCC1(C2CC2)CC1C | C1CC1C1CN1 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
82,730 | 2.77763 | 1.90332 | 1.42331 | 1.7021 | 67.58 | -0.2554 | -0.0348 | 0.2206 | 910.1886 | 0.125821 | -437.863463 | -437.856566 | -437.855621 | -437.894678 | 27.439 | OC1C2CC3C(N23)C1=O | O=C1C(O)C2CC3C1N23 | false | CC1C(C)C2C3CC1C32 | O=C1CC2CC3C1N23 | 125.127 | 28.8338 | -1.2449 | 3 | 1 |
132,031 | 2.31953 | 1.88211 | 1.03902 | 5.2196 | 70.49 | -0.1925 | -0.0061 | 0.1864 | 1,046.4002 | 0.10181 | -477.998676 | -477.99102 | -477.990075 | -478.030606 | 29.396 | OC1=C(F)C(=N)C=CN1 | N=c1cc[nH]c(O)c1F | false | CC1CCCC(C)C1C | N=c1cc[nH]cc1 | 128.106 | 28.2702 | 0.33887 | 2 | 3 |
2,109 | 4.65492 | 2.49685 | 1.77836 | 1.5854 | 60.54 | -0.2564 | 0.0933 | 0.3497 | 740.5091 | 0.149782 | -346.867442 | -346.860807 | -346.859863 | -346.897653 | 25.428 | CC1OCCCO1 | CC1OCCCO1 | true | CC1CCCCC1 | C1COCOC1 | 102.133 | 25.983 | 0.7693 | 2 | 0 |
3,210 | 3.60275 | 3.42134 | 2.11899 | 4.2957 | 55.15 | -0.2488 | -0.0014 | 0.2474 | 620.7234 | 0.102267 | -340.578657 | -340.572451 | -340.571506 | -340.608586 | 23.075 | OC1C2CN2C1=N | N=C1C(O)C2CN12 | false | CC1C(C)C2CC12 | N=C1CC2CN12 | 98.105 | 24.2275 | -0.97763 | 2 | 2 |
82,382 | 2.69014 | 1.78129 | 1.37652 | 3.0502 | 76.76 | -0.2445 | 0.0616 | 0.3061 | 994.4861 | 0.174459 | -403.11582 | -403.10862 | -403.107676 | -403.147014 | 30.502 | OC1C2CC2CC2NC12 | OC1C2CC2CC2NC21 | false | CC1C2CC2CC2CC21 | C1C2CC3NC3CC12 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
7,645 | 3.77418 | 1.54737 | 1.34104 | 4.008 | 68.26 | -0.2447 | -0.0281 | 0.2165 | 979.8286 | 0.152921 | -384.952048 | -384.943838 | -384.942894 | -384.985263 | 30.442 | CC(=O)C1CC(O)C1 | CC(=O)C1CC(O)C1 | true | CC1CC(C(C)C)C1 | C1CCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
42,257 | 2.99572 | 1.1246 | 0.98852 | 5.6116 | 69.86 | -0.3101 | -0.1059 | 0.2041 | 1,175.1657 | 0.088441 | -415.623059 | -415.614737 | -415.613793 | -415.657008 | 28.861 | O=C(C#N)C1CC1C#N | N#CC(=O)C1CC1C#N | false | CCC(C)C1CC1CC | C1CC1 | 120.111 | 27.83 | 0.23876 | 3 | 0 |
63,184 | 2.94599 | 1.35314 | 1.25273 | 0.7474 | 78.92 | -0.2218 | 0.0834 | 0.3052 | 1,133.0453 | 0.182088 | -424.203092 | -424.194055 | -424.193111 | -424.236673 | 34.184 | CC1(C)C2OCCOC12 | CC1(C)C2OCCOC21 | false | CC1(C)C2CCCCC21 | C1COC2CC2O1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
126,909 | 3.19512 | 1.04999 | 0.82954 | 4.11 | 75.7 | -0.2143 | 0.0144 | 0.2287 | 1,392.0313 | 0.149242 | -431.435766 | -431.426601 | -431.425656 | -431.470718 | 33.099 | CCNC1=C(N)NN=N1 | CCNc1nn[nH]c1N | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.151 | 34.9588 | -0.1813 | 4 | 3 |
64,345 | 2.47556 | 1.51292 | 1.21378 | 2.3008 | 76.58 | -0.2559 | 0.0206 | 0.2765 | 1,120.7748 | 0.170345 | -440.314856 | -440.30591 | -440.304966 | -440.348284 | 34.41 | CC1(C)OCCC(=N)O1 | CC1(C)OCCC(=N)O1 | true | CC1CCCC(C)(C)C1 | N=C1CCOCO1 | 129.159 | 33.4597 | 1.13667 | 3 | 1 |
89,429 | 2.88235 | 1.69935 | 1.47101 | 2.6174 | 73.14 | -0.2343 | 0.0775 | 0.3118 | 970.1358 | 0.160094 | -422.999781 | -422.992314 | -422.99137 | -423.031166 | 30.918 | CC12CC(O)C3C(O1)C23 | CC12CC(O)C3C(O1)C32 | false | CC1CC2(C)CC3C1C32 | C1CC2C3OC1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
54,600 | 2.66927 | 1.58268 | 1.18819 | 5.0397 | 71.1 | -0.2441 | 0.0063 | 0.2505 | 1,061.1327 | 0.149439 | -439.089286 | -439.081491 | -439.080547 | -439.122041 | 29.847 | [O-]C(=O)C12CCC1C[NH2+]2 | O=C([O-])C12CCC1C[NH2+]2 | false | CC(C)C12CCC1CC2 | C1CC2[NH2+]CC12 | 127.143 | 27.2544 | -2.5379 | 2 | 1 |
95,450 | 2.90888 | 1.23458 | 0.95443 | 1.8204 | 85.44 | -0.2213 | 0.0207 | 0.242 | 1,290.4139 | 0.182539 | -387.086392 | -387.077428 | -387.076484 | -387.120851 | 33.56 | CC1OCC=C1C1CC1 | CC1OCC=C1C1CC1 | true | CC1CCCC1C1CC1 | C1=C(C2CC2)COC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
129,662 | 3.03991 | 1.29045 | 0.94724 | 2.4785 | 69.05 | -0.1903 | 0.0064 | 0.1967 | 1,190.9814 | 0.125029 | -471.185362 | -471.176281 | -471.175337 | -471.219561 | 32.853 | NC1=C(N)C(CO)=NO1 | Nc1onc(CO)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 129.119 | 31.2506 | -0.6687 | 5 | 3 |
79,463 | 2.54138 | 1.92269 | 1.5243 | 1.8939 | 74.09 | -0.2385 | 0.0803 | 0.3188 | 948.9507 | 0.160407 | -422.9933 | -422.985983 | -422.985039 | -423.024534 | 30.335 | CC12OC3CC1C3C2O | CC12OC3CC1C3C2O | true | CC1C2C3CC2C1(C)C3 | C1C2OC3CC2C13 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
56,881 | 3.12898 | 0.91024 | 0.75512 | 0.713 | 92.36 | -0.2548 | 0.0573 | 0.3121 | 1,587.5714 | 0.203853 | -351.123397 | -351.113158 | -351.112214 | -351.158638 | 38.644 | CC(C#C)C1CC(C)C1 | C#CC(C)C1CC(C)C1 | false | CCC(C)C1CC(C)C1 | C1CCC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
53,058 | 5.10757 | 0.72268 | 0.66163 | 1.9223 | 93.76 | -0.22 | -0.016 | 0.2041 | 1,742.0953 | 0.157578 | -385.883524 | -385.873701 | -385.872757 | -385.92021 | 34.282 | CC#CC1=CC(C)OC1 | CC#CC1=CC(C)OC1 | true | CCCC1CCC(C)C1 | C1=CCOC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
46,491 | 4.11451 | 1.21799 | 1.04014 | 3.7401 | 78.82 | -0.2327 | -0.055 | 0.1777 | 1,142.1273 | 0.136223 | -421.835549 | -421.827948 | -421.827004 | -421.867699 | 29.713 | O=C1COC2(CC2)C=C1 | O=C1C=CC2(CC2)OC1 | false | CC1CCC2(CC1)CC2 | O=C1C=CC2(CC2)OC1 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
125,878 | 3.69602 | 1.08703 | 1.035 | 0.6868 | 77.81 | -0.242 | -0.0006 | 0.2414 | 1,221.1385 | 0.150119 | -398.126444 | -398.118398 | -398.117454 | -398.159764 | 30.085 | CC1CC1C1=NNN=C1 | CC1CC1c1cn[nH]n1 | false | CC1CC1C1CCCC1 | c1n[nH]nc1C1CC1 | 123.159 | 32.9047 | 0.9281 | 2 | 1 |
21,243 | 3.53457 | 1.93783 | 1.27026 | 2.7384 | 58.38 | -0.2333 | -0.0216 | 0.2116 | 896.9788 | 0.093998 | -431.87769 | -431.869661 | -431.868717 | -431.910353 | 27.448 | COC1=C(N)N=NO1 | COc1onnc1N | false | CCC1CCCC1C | c1conn1 | 115.092 | 25.2624 | -0.3396 | 5 | 1 |
46,408 | 3.90568 | 0.8002 | 0.70111 | 2.9102 | 82.51 | -0.2433 | -0.0239 | 0.2194 | 1,598.4364 | 0.157036 | -385.869454 | -385.859999 | -385.859055 | -385.904623 | 34.441 | O=C1CCC1CCC#C | C#CCCC1CCC1=O | false | CCCCC1CCC1C | O=C1CCC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
49,871 | 3.75184 | 1.2758 | 0.9578 | 3.992 | 62.31 | -0.2817 | -0.0422 | 0.2395 | 1,116.974 | 0.089502 | -489.955548 | -489.947906 | -489.946962 | -489.988447 | 26.825 | N=C1CN(C=O)C(=O)O1 | N=C1CN(C=O)C(=O)O1 | true | CCC1CC(C)CC1C | N=C1CNC(=O)O1 | 128.087 | 26.9777 | -0.42773 | 4 | 1 |
30,264 | 4.5131 | 1.23959 | 1.00903 | 3.9221 | 81.41 | -0.2099 | 0.0405 | 0.2504 | 1,186.3622 | 0.163113 | -382.128428 | -382.120916 | -382.119972 | -382.160406 | 29.414 | CC1CN2C=CN=C2C1 | CC1Cc2nccn2C1 | false | CC1CC2CCCC2C1 | c1cn2c(n1)CCC2 | 122.171 | 35.095 | 1.0753 | 2 | 0 |
5,194 | 6.36093 | 1.16224 | 1.07744 | 2.6706 | 59.8 | -0.2427 | -0.0258 | 0.217 | 1,037.8001 | 0.095672 | -398.636582 | -398.6296 | -398.628656 | -398.669203 | 24.05 | O=CCC1=COC=N1 | O=CCc1cocn1 | false | CCCC1CCCC1 | c1cocn1 | 111.1 | 26.271 | 0.416 | 3 | 0 |
7,900 | 3.57577 | 2.00266 | 1.37946 | 3.3302 | 56.72 | -0.2839 | -0.0611 | 0.2228 | 853.6139 | 0.095771 | -435.78991 | -435.78298 | -435.782036 | -435.821388 | 25.038 | CC1OC(=N)C(=O)O1 | CC1OC(=N)C(=O)O1 | true | CC1CC(C)C(C)C1 | N=C1OCOC1=O | 115.088 | 24.3657 | -0.11693 | 4 | 1 |
111,207 | 2.77875 | 1.19852 | 0.9788 | 1.1876 | 69.35 | -0.2425 | -0.0378 | 0.2047 | 1,215.4498 | 0.13393 | -458.880291 | -458.871746 | -458.870802 | -458.914184 | 30.941 | OCC1C2OC1C2C=O | O=CC1C2OC1C2CO | false | CCC1C2CC1C2CC | C1C2CC1O2 | 128.127 | 28.7908 | -0.809 | 3 | 1 |
81,774 | 2.05113 | 1.62913 | 1.25678 | 0.2605 | 92.29 | -0.2412 | 0.0803 | 0.3215 | 1,200.1811 | 0.227387 | -352.345321 | -352.335191 | -352.334247 | -352.379002 | 40.085 | CC1C2CC2(C)C1(C)C | CC1C2CC2(C)C1(C)C | true | CC1C2CC2(C)C1(C)C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
44,197 | 5.8667 | 1.05377 | 0.96829 | 4.0013 | 64.65 | -0.2724 | -0.0273 | 0.2451 | 1,140.6415 | 0.087967 | -456.510111 | -456.50278 | -456.501836 | -456.542315 | 27.027 | O=C1OC2C(OC12)C#C | C#CC1OC2C(=O)OC12 | false | CCC1CC2C(C)CC12 | O=C1OC2COC12 | 124.095 | 27.374 | -0.6876 | 3 | 0 |
9,879 | 5.00765 | 1.00464 | 0.93437 | 4.299 | 68.89 | -0.2795 | 0.0347 | 0.3142 | 1,237.4553 | 0.140727 | -363.865093 | -363.856452 | -363.855507 | -363.899001 | 30.591 | CC1(CCC#N)CO1 | CC1(CCC#N)CO1 | true | CCCCC1(C)CC1 | C1CO1 | 111.144 | 29.204 | 1.07908 | 2 | 0 |
99,567 | 2.26076 | 1.15243 | 0.89692 | 3.6211 | 74.76 | -0.2689 | 0.0133 | 0.2822 | 1,308.2879 | 0.134259 | -417.966614 | -417.95649 | -417.955546 | -418.001896 | 36.094 | NC(C#N)C(CO)C#C | C#CC(CO)C(N)C#N | false | CCC(C)C(CC)CC | 124.143 | 32.9972 | -0.92102 | 3 | 2 | |
10,768 | 2.81817 | 1.62716 | 1.4842 | 2.6495 | 74.42 | -0.2341 | 0.077 | 0.311 | 1,011.6347 | 0.187005 | -366.230217 | -366.220706 | -366.219762 | -366.264174 | 35.04 | COC(C)(C)C1CN1 | COC(C)(C)C1CN1 | true | CCC(C)(C)C1CC1 | C1CN1 | 115.176 | 32.8787 | 0.3832 | 2 | 1 |
12,401 | 2.97496 | 2.02718 | 1.3191 | 3.1549 | 67.57 | -0.2558 | -0.0247 | 0.2312 | 936.337 | 0.155326 | -384.983886 | -384.976485 | -384.975541 | -385.015413 | 28.797 | OC1CCCCC1=O | O=C1CCCCC1O | false | CC1CCCCC1C | O=C1CCCCC1 | 114.144 | 29.4818 | 0.4904 | 2 | 1 |
117,552 | 2.21651 | 1.04511 | 0.74666 | 4.5842 | 83.84 | -0.2679 | 0.0385 | 0.3064 | 1,582.8669 | 0.191696 | -404.360393 | -404.349288 | -404.348343 | -404.397336 | 38.854 | COCC(C#N)C(C)C | COCC(C#N)C(C)C | true | CCCC(CC)C(C)C | 127.187 | 35.817 | 1.42858 | 2 | 0 | |
9,790 | 3.13331 | 1.76469 | 1.34342 | 2.8208 | 69.55 | -0.2564 | 0.0411 | 0.2975 | 950.6588 | 0.140554 | -363.79932 | -363.790851 | -363.789907 | -363.831858 | 32.113 | CC1(CN1)C(O)C#C | C#CC(O)C1(C)CN1 | false | CCC(C)C1(C)CC1 | C1CN1 | 111.144 | 31.2475 | -0.6576 | 2 | 2 |
26,970 | 2.98783 | 1.41484 | 1.01426 | 2.4542 | 74.38 | -0.1948 | 0.0457 | 0.2405 | 1,148.2016 | 0.137724 | -418.027585 | -418.019547 | -418.018603 | -418.060533 | 30.616 | OC1=C(N=CN1)C1CC1 | Oc1[nH]cnc1C1CC1 | false | CC1CCCC1C1CC1 | c1nc(C2CC2)c[nH]1 | 124.143 | 32.2275 | 0.9927 | 2 | 2 |
114,480 | 2.84642 | 1.24138 | 1.10377 | 0.1748 | 89.73 | -0.2309 | 0.0288 | 0.2597 | 1,251.2846 | 0.20772 | -351.163244 | -351.154698 | -351.153753 | -351.196738 | 33.656 | CCC1CC2C=CCC12 | CCC1CC2C=CCC21 | false | CCC1CC2CCCC12 | C1=CC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
97,528 | 2.36711 | 0.82946 | 0.67931 | 3.992 | 83.48 | -0.2723 | 0.0114 | 0.2836 | 1,681.5584 | 0.121277 | -363.554213 | -363.544053 | -363.543109 | -363.591338 | 34.825 | CCC#CC(C#C)C#N | C#CC(C#N)C#CCC | false | CCCCC(CC)CC | 117.151 | 36.003 | 1.17278 | 1 | 0 | |
106,792 | 2.51825 | 1.51548 | 1.10867 | 1.7012 | 83.41 | -0.2387 | 0.0083 | 0.247 | 1,188.5628 | 0.18115 | -387.098012 | -387.08888 | -387.087936 | -387.131562 | 35.112 | CCC12OC1(C)CC=C2 | CCC12C=CCC1(C)O2 | false | CCC12CCCC1(C)C2 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
28,763 | 3.22106 | 1.684 | 1.24944 | 3.6135 | 78.81 | -0.2089 | 0.0085 | 0.2175 | 1,010.7207 | 0.137924 | -380.845725 | -380.838512 | -380.837568 | -380.877356 | 28.045 | CC1=CN=C2C3CC3N12 | Cc1cnc2n1C1CC21 | false | CC1CCC2C3CC3C12 | c1cn2c(n1)C1CC12 | 120.155 | 33.359 | 1.23352 | 2 | 0 |
34,754 | 4.79202 | 1.18614 | 1.08389 | 0.8776 | 85.88 | -0.2509 | 0.0498 | 0.3006 | 1,149.6567 | 0.160972 | -348.688461 | -348.681218 | -348.680274 | -348.719905 | 29.799 | C#CC1C2C3CCC2C13 | C#CC1C2C3CCC2C13 | true | CCC1C2C3CCC2C13 | C1CC2C3CC2C13 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
8,658 | 2.27432 | 1.82786 | 1.46656 | 3.3235 | 61.9 | -0.2802 | -0.0609 | 0.2193 | 942.0222 | 0.115152 | -399.813786 | -399.804576 | -399.803632 | -399.847923 | 31.565 | CCC(O)(C=O)C#N | CCC(O)(C#N)C=O | false | CCC(C)(CC)CC | 113.116 | 26.9178 | -0.15002 | 3 | 1 | |
21,560 | 7.25433 | 1.2934 | 1.09995 | 3.9683 | 70.35 | -0.2125 | 0.0019 | 0.2144 | 1,005.4811 | 0.096745 | -357.628001 | -357.620666 | -357.619722 | -357.659308 | 27.447 | NC1=CC(=NN1)C#C | C#Cc1cc(N)[nH]n1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 107.116 | 30.9351 | -0.0268 | 2 | 2 |
108,845 | 2.43303 | 1.31452 | 0.90246 | 2.0396 | 77.65 | -0.2408 | -0.0204 | 0.2204 | 1,289.0083 | 0.147243 | -439.112736 | -439.10372 | -439.102776 | -439.146721 | 32.988 | CC1OC(=N)C(CO)=C1 | CC1C=C(CO)C(=N)O1 | false | CCC1CC(C)CC1C | N=C1C=CCO1 | 127.143 | 33.4425 | 0.30107 | 3 | 2 |
20,716 | 5.56254 | 1.56714 | 1.23201 | 2.3516 | 74.12 | -0.2069 | -0.0496 | 0.1573 | 951.0553 | 0.120911 | -358.86427 | -358.857221 | -358.856277 | -358.895413 | 26.783 | CC1=NNC(=N)C=C1 | Cc1ccc(=N)[nH]n1 | false | CC1CCC(C)CC1 | N=c1cccn[nH]1 | 109.132 | 29.1794 | 0.19759 | 2 | 2 |
62,346 | 3.96647 | 1.1437 | 1.0939 | 2.285 | 72.76 | -0.2806 | -0.023 | 0.2576 | 1,112.7183 | 0.111892 | -416.789109 | -416.781089 | -416.780145 | -416.82167 | 29.817 | CC1(C#N)C2OC(=N)C12 | CC1(C#N)C2OC(=N)C21 | false | CCC1(C)C2CC(C)C21 | N=C1OC2CC12 | 122.127 | 29.8097 | 0.52215 | 3 | 1 |
52,254 | 5.28492 | 0.80919 | 0.76904 | 3.6325 | 73.77 | -0.2469 | 0.0321 | 0.279 | 1,473.9507 | 0.147878 | -439.062358 | -439.053948 | -439.053004 | -439.096746 | 30.818 | O=CNCC1OC2CC12 | O=CNCC1OC2CC12 | true | CCCCC1CC2CC12 | C1OC2CC12 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
130,834 | 4.67909 | 1.09852 | 0.88965 | 2.1533 | 62.28 | -0.2874 | -0.1278 | 0.1596 | 1,166.8652 | 0.077075 | -468.821128 | -468.813518 | -468.812574 | -468.85567 | 25.6 | O=CC(=O)N1C=NN=C1 | O=CC(=O)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 125.087 | 26.7125 | -0.8828 | 5 | 0 |
63,176 | 2.31128 | 1.62773 | 1.27644 | 0.4233 | 78.2 | -0.2224 | 0.071 | 0.2934 | 1,099.8513 | 0.181349 | -424.215995 | -424.206716 | -424.205772 | -424.24921 | 35.835 | CC1(O)C2OCCC12C | CC1(O)C2OCCC21C | false | CC1(C)C2CCCC21C | C1CC2CC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
41,162 | 3.05006 | 1.85704 | 1.693 | 2.1597 | 75.94 | -0.229 | 0.0143 | 0.2432 | 884.0028 | 0.150382 | -401.868727 | -401.862323 | -401.861378 | -401.899004 | 27.487 | C1CC23CC(N=CO2)C13 | C1=NC2CC3(CCC23)O1 | false | C1CC2CC3(C1)CCC23 | C1=NC2CC3(CCC23)O1 | 123.155 | 33.437 | 0.966 | 2 | 0 |
15,553 | 3.29816 | 2.05656 | 1.42943 | 4.0783 | 61.4 | -0.2772 | -0.0072 | 0.27 | 843.7163 | 0.108183 | -378.74814 | -378.74091 | -378.739966 | -378.780396 | 25.703 | CC1OC=NC1C#N | CC1OC=NC1C#N | true | CCC1CCCC1C | C1=NCCO1 | 110.116 | 28.44 | 0.32558 | 3 | 0 |
114,169 | 4.4653 | 0.93214 | 0.86276 | 3.0457 | 81.41 | -0.2438 | -0.0305 | 0.2133 | 1,395.3419 | 0.169935 | -403.120062 | -403.111026 | -403.110082 | -403.15407 | 33.553 | CCC1CC2(CN12)C=O | CCC1CC2(C=O)CN12 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
123,036 | 5.26401 | 0.52849 | 0.50384 | 1.9811 | 88.34 | -0.2219 | 0.0873 | 0.3092 | 2,265.7331 | 0.215237 | -405.507207 | -405.496154 | -405.495209 | -405.544707 | 38.776 | COCCCN1CC1C | COCCCN1CC1C | true | CCCCCC1CC1C | C1CN1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
101,282 | 2.15552 | 1.30696 | 0.93114 | 4.3932 | 84.77 | -0.2141 | 0.0298 | 0.2439 | 1,331.5932 | 0.181678 | -383.25253 | -383.242491 | -383.241546 | -383.288097 | 36.442 | CCN(C)C1CC1C#N | CCN(C)C1CC1C#N | true | CCC(C)C1CC1CC | C1CC1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
10,177 | 3.38465 | 1.14018 | 0.90307 | 4.473 | 72.92 | -0.2693 | 0.0365 | 0.3058 | 1,319.2987 | 0.163689 | -365.073139 | -365.063366 | -365.062422 | -365.108289 | 33.361 | CCC(COC)C#N | CCC(C#N)COC | false | CCCC(CC)CC | 113.16 | 31.27 | 1.18258 | 2 | 0 | |
114,227 | 4.65878 | 0.90789 | 0.83048 | 2.2477 | 82.21 | -0.2238 | 0.0214 | 0.2452 | 1,412.6851 | 0.17177 | -403.125661 | -403.116969 | -403.116024 | -403.159351 | 33.169 | OCC1CC2(CN2)C=C1 | OCC1C=CC2(CN2)C1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CN2 | 125.171 | 35.0665 | -0.1032 | 2 | 2 |
130,946 | 6.32329 | 0.68815 | 0.65581 | 2.4396 | 71.55 | -0.2512 | -0.0272 | 0.224 | 1,620.9936 | 0.125288 | -434.08113 | -434.072685 | -434.071741 | -434.116886 | 28.813 | O=CCCC1=NNN=C1 | O=CCCc1cn[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]n1 | 125.131 | 30.7677 | -0.0638 | 3 | 1 |
40,341 | 3.79862 | 1.3432 | 1.26516 | 1.6773 | 75.66 | -0.2129 | 0.0779 | 0.2908 | 1,052.3445 | 0.148205 | -401.835302 | -401.82809 | -401.827146 | -401.86735 | 28.558 | C1CN1C12C3CC1OC23 | C1C2OC3C1C23N1CC1 | false | C1CC1C12C3CC1C2C3 | C1C2OC3C1C23N1CC1 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
29,201 | 3.00411 | 1.36608 | 0.95008 | 5.2728 | 79.73 | -0.2267 | -0.049 | 0.1777 | 1,205.7494 | 0.13573 | -421.9015 | -421.89317 | -421.892226 | -421.934265 | 31.373 | CC1=COC(=O)C=C1C | Cc1coc(=O)cc1C | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 124.139 | 34.452 | 1.25664 | 2 | 0 |
14,478 | 3.87253 | 2.19651 | 2.1694 | 1.3054 | 69.31 | -0.2284 | 0.0858 | 0.3142 | 750.3562 | 0.156161 | -347.813507 | -347.807288 | -347.806344 | -347.843285 | 26.307 | CC12CC3C(C1)C3O2 | CC12CC3C(C1)C3O2 | true | CC12CC3C(C1)C3C2 | C1C2CC3C1C3O2 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
73,350 | 2.55142 | 2.01732 | 1.63829 | 1.4294 | 78.24 | -0.214 | 0.0159 | 0.2299 | 920.4476 | 0.161196 | -385.883626 | -385.876611 | -385.875667 | -385.914453 | 29.45 | CC12COC3C(C=C1)C23 | CC12C=CC3C(OC1)C32 | false | CC12CCC3C(CC1)C32 | C1=CC2C3OCC1C23 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
46,083 | 4.90271 | 1.03881 | 0.88852 | 1.3046 | 75.36 | -0.2719 | -0.0563 | 0.2156 | 1,226.384 | 0.114532 | -416.837656 | -416.830059 | -416.829115 | -416.870113 | 28.266 | N=C1OCC(C=C1)C#N | N#CC1C=CC(=N)OC1 | false | CCC1CCC(C)CC1 | N=C1C=CCCO1 | 122.127 | 31.9217 | 0.68985 | 3 | 1 |
114,273 | 4.16098 | 1.16348 | 1.10307 | 1.1258 | 76.92 | -0.2286 | 0.0688 | 0.2974 | 1,152.371 | 0.158573 | -422.887181 | -422.879251 | -422.878306 | -422.919548 | 31.329 | OCC1CC23CC(O2)C13 | OCC1CC23CC(O2)C13 | true | CCC1CC23CC(C2)C13 | C1CC23CC(O2)C13 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
42,402 | 4.0331 | 0.93603 | 0.86491 | 2.9437 | 77.2 | -0.2109 | -0.0219 | 0.189 | 1,389.657 | 0.158786 | -419.150593 | -419.141641 | -419.140696 | -419.18543 | 32.595 | O=C(CN1CC1)C1NC1 | O=C(CN1CC1)C1CN1 | false | CC(CC1CC1)C1CC1 | O=C(CN1CC1)C1CN1 | 126.159 | 33.2377 | -1.1571 | 3 | 1 |
46,824 | 2.64862 | 1.63697 | 1.17872 | 4.7175 | 67.17 | -0.2646 | -0.0491 | 0.2154 | 1,005.4542 | 0.100935 | -436.695941 | -436.688469 | -436.687525 | -436.728141 | 27.698 | O=C1COC2CC12C#N | N#CC12CC1OCC2=O | false | CCC12CC1CCC2C | O=C1COC2CC12 | 123.111 | 27.41 | -0.13202 | 3 | 0 |
96,395 | 2.07427 | 1.69396 | 1.20245 | 1.8048 | 75.91 | -0.2553 | 0.0304 | 0.2857 | 1,104.7265 | 0.159174 | -422.992677 | -422.984029 | -422.983085 | -423.025628 | 33.173 | CC1COCOC1C#C | C#CC1OCOCC1C | false | CCC1CCCCC1C | C1COCOC1 | 126.155 | 33.689 | 0.6286 | 2 | 0 |
96,458 | 2.46178 | 1.65581 | 1.15334 | 1.9421 | 78.56 | -0.2542 | 0.0798 | 0.334 | 1,124.9472 | 0.184317 | -424.218329 | -424.210182 | -424.209237 | -424.250743 | 32.355 | CC1OCOCC2CC12 | CC1OCOCC2CC21 | false | CC1CCCCC2CC12 | C1OCC2CC2CO1 | 128.171 | 32.963 | 1.0153 | 2 | 0 |
52,780 | 3.45422 | 0.8391 | 0.76675 | 3.0522 | 85.82 | -0.2369 | -0.0205 | 0.2164 | 1,552.4069 | 0.155727 | -385.882389 | -385.872318 | -385.871374 | -385.919144 | 35.916 | CC#CC1(C)CC(=O)C1 | CC#CC1(C)CC(=O)C1 | true | CCCC1(C)CC(C)C1 | O=C1CCC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
110,392 | 5.60123 | 0.95144 | 0.93896 | 2.1807 | 79.98 | -0.2095 | 0.0753 | 0.2848 | 1,327.7266 | 0.170275 | -403.043059 | -403.034727 | -403.033783 | -403.07594 | 32.426 | CCN1C2C3C(O)C2C13 | CCN1C2C3C(O)C2C31 | false | CCC1C2C3C(C)C2C13 | C1C2C3NC2C13 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
2,392 | 5.0964 | 1.93406 | 1.73713 | 0.0893 | 71.73 | -0.2524 | 0.0941 | 0.3465 | 822.4452 | 0.171771 | -273.764207 | -273.756793 | -273.755849 | -273.795566 | 28.096 | CC1CC11CCC1 | CC1CC12CCC2 | false | CC1CC12CCC2 | C1CC2(C1)CC2 | 96.173 | 30.065 | 2.1965 | 0 | 0 |
47,790 | 2.40626 | 1.74343 | 1.17092 | 2.9661 | 77.75 | -0.2478 | 0.0114 | 0.2592 | 1,079.3495 | 0.162523 | -419.194488 | -419.186753 | -419.185809 | -419.226919 | 30.252 | N=C1OCCCC2NC12 | N=C1OCCCC2NC12 | true | CC1CCCCC2CC12 | N=C1OCCCC2NC12 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
31,287 | 1.92855 | 1.65379 | 0.94583 | 1.495 | 90.49 | -0.197 | 0.0034 | 0.2004 | 1,251.3992 | 0.14756 | -364.830966 | -364.821909 | -364.820965 | -364.865664 | 33.804 | CCC1=C(NC=C1)C#C | C#Cc1[nH]ccc1CC | false | CCC1CCCC1CC | c1cc[nH]c1 | 119.167 | 38.1057 | 1.5584 | 0 | 1 |
33,363 | 4.99528 | 0.71087 | 0.68475 | 5.569 | 83.51 | -0.2741 | -0.0468 | 0.2273 | 1,615.4813 | 0.125569 | -400.739624 | -400.731305 | -400.73036 | -400.774046 | 29.559 | N#CC#CC1CCCO1 | N#CC#CC1CCCO1 | true | CCCCC1CCCC1 | C1CCOC1 | 121.139 | 32.363 | 0.69238 | 2 | 0 |
38,150 | 2.9055 | 1.78003 | 1.2854 | 1.685 | 82.82 | -0.2209 | 0.0162 | 0.2371 | 1,021.0734 | 0.174709 | -366.010222 | -366.00317 | -366.002226 | -366.041472 | 29.416 | C1CC2C=CC3NC23C1 | C1=CC2NC23CCCC13 | false | C1CC2CCC3CC23C1 | C1=CC2NC23CCCC13 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
43,901 | 2.93268 | 1.39436 | 1.11678 | 3.1924 | 72.46 | -0.2423 | -0.0433 | 0.199 | 1,074.2384 | 0.110557 | -420.564503 | -420.556588 | -420.555644 | -420.597197 | 29.801 | O=C1CC2(COC12)C#C | C#CC12COC1C(=O)C2 | false | CCC12CCC1C(C)C2 | O=C1CC2COC12 | 122.123 | 30.63 | -0.0224 | 2 | 0 |
121,683 | 7.41604 | 0.5324 | 0.50287 | 6.8334 | 74.07 | -0.2727 | -0.0353 | 0.2374 | 2,071.4005 | 0.144436 | -439.110136 | -439.099551 | -439.098607 | -439.14875 | 35.269 | OCCCC(=O)CC#N | N#CCC(=O)CCCO | false | CCCCC(C)CCC | 127.143 | 31.5568 | 0.24168 | 3 | 1 | |
133,165 | 2.30762 | 1.86877 | 1.03914 | 0.622 | 69.56 | -0.2401 | -0.0628 | 0.1773 | 1,051.9184 | 0.1 | -477.950832 | -477.943091 | -477.942147 | -477.983288 | 28.464 | CC1=C(F)ON=CC1=N | Cc1c(F)oncc1=N | false | CC1CCCC(C)C1C | N=c1cconc1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
27,596 | 3.49109 | 1.30511 | 0.95033 | 3.6207 | 82.41 | -0.2365 | -0.0415 | 0.195 | 1,157.0978 | 0.102374 | -395.759849 | -395.752217 | -395.751273 | -395.791787 | 29.328 | NC1=NC(=NC=C1)C#C | C#Cc1nccc(N)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 119.127 | 34.3794 | 0.0401 | 3 | 1 |
81,320 | 3.94275 | 1.14553 | 1.06241 | 1.3809 | 88.69 | -0.2123 | -0.0262 | 0.1861 | 1,192.097 | 0.147038 | -364.721696 | -364.71372 | -364.712776 | -364.753847 | 31.845 | CN1C2CC1C(=C2)C#C | C#CC1=CC2CC1N2C | false | CCC1CC2CC1C2C | C1=CC2CC1N2 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
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