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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
48,508 | 4.98263 | 1.3007 | 1.29369 | 2.9829 | 73.64 | -0.2364 | -0.0308 | 0.2056 | 991.2228 | 0.125151 | -400.658975 | -400.652309 | -400.651365 | -400.690308 | 26.07 | O=CC12C3C1N1CC3C21 | O=CC12C3C4CN(C41)C32 | false | CCC12C3C4CC3C1C42 | C1C2C3C4C2N1C34 | 121.139 | 29.759 | -0.5023 | 2 | 0 |
75,702 | 2.29922 | 2.11862 | 1.19875 | 1.5776 | 66.65 | -0.2688 | -0.0324 | 0.2364 | 982.79 | 0.113636 | -453.997554 | -453.989736 | -453.988791 | -454.03094 | 28.023 | CN1C(=O)C2CN2C1=O | CN1C(=O)C2CN2C1=O | true | CC1C(C)C2CC2C1C | O=C1NC(=O)N2CC12 | 126.115 | 28.66 | -0.7374 | 2 | 0 |
25,013 | 4.21159 | 1.0568 | 0.90554 | 3.9082 | 77.53 | -0.1865 | 0.0319 | 0.2183 | 1,279.5155 | 0.136913 | -418.018357 | -418.010153 | -418.009209 | -418.051686 | 30.851 | N=C1NC(=CO1)C1CC1 | N=c1[nH]c(C2CC2)co1 | false | CC1CCC(C2CC2)C1 | N=c1[nH]c(C2CC2)co1 | 124.143 | 30.8884 | 0.96457 | 2 | 2 |
45,939 | 2.27412 | 1.99133 | 1.16483 | 0.5574 | 71.51 | -0.2592 | -0.0386 | 0.2206 | 1,020.2988 | 0.124822 | -437.915943 | -437.90821 | -437.907266 | -437.948436 | 29.106 | N=C1OCC(=O)C11CC1 | N=C1OCC(=O)C12CC2 | false | CC1CCC(C)C12CC2 | N=C1OCC(=O)C12CC2 | 125.127 | 30.3527 | 0.34317 | 3 | 1 |
89,077 | 5.19472 | 0.55065 | 0.52431 | 4.3488 | 87.99 | -0.2759 | 0.0382 | 0.3141 | 2,100.1716 | 0.193557 | -367.226084 | -367.215841 | -367.214897 | -367.26245 | 36.75 | CC1CC1CCCC#N | CC1CC1CCCC#N | true | CCCCCC1CC1C | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
51,116 | 4.13838 | 1.00073 | 0.94194 | 1.4229 | 76.07 | -0.2263 | -0.0242 | 0.2021 | 1,267.8139 | 0.146325 | -401.86267 | -401.854522 | -401.853578 | -401.896421 | 30.667 | O=CCC12CC1N1CC21 | O=CCC12CC1N1CC12 | false | CCCC12CC1C1CC12 | C1C2C1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
30,464 | 5.00437 | 1.06375 | 0.88295 | 2.9357 | 81.55 | -0.1952 | -0.0612 | 0.134 | 1,277.0142 | 0.124457 | -434.078621 | -434.070078 | -434.069134 | -434.112048 | 31.227 | CN=C1OC=C(N)N=C1 | CN=c1cnc(N)co1 | false | CCC1CCC(C)CC1 | N=c1cncco1 | 125.131 | 32.4024 | -0.2127 | 4 | 1 |
85,652 | 2.09369 | 1.76338 | 1.21036 | 4.119 | 66.61 | -0.2898 | -0.0125 | 0.2774 | 1,041.6137 | 0.112412 | -453.967952 | -453.959753 | -453.958809 | -454.001331 | 29.526 | CC1OC(C#N)C(=N)O1 | CC1OC(=N)C(C#N)O1 | false | CCC1CC(C)CC1C | N=C1COCO1 | 126.115 | 28.7597 | 0.24865 | 4 | 1 |
12,359 | 2.8781 | 2.28165 | 1.52586 | 3.2419 | 67.22 | -0.2336 | -0.0564 | 0.1772 | 850.4629 | 0.13071 | -383.765064 | -383.757696 | -383.756752 | -383.796701 | 27.502 | CC1OCC=CC1=O | CC1OCC=CC1=O | true | CC1CCCCC1C | O=C1C=CCOC1 | 112.128 | 29.561 | 0.5304 | 2 | 0 |
75,932 | 2.73872 | 1.57023 | 1.13266 | 3.6158 | 72.04 | -0.2495 | 0.0238 | 0.2733 | 1,078.993 | 0.148866 | -439.114582 | -439.106434 | -439.10549 | -439.147175 | 31.605 | OC1C(=O)NCC11CC1 | O=C1NCC2(CC2)C1O | false | CC1CCC2(CC2)C1C | O=C1CC2(CC2)CN1 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
49,481 | 3.278 | 1.17785 | 0.89763 | 2.7215 | 73.41 | -0.2323 | -0.0847 | 0.1476 | 1,239.0499 | 0.124286 | -437.922573 | -437.914005 | -437.913061 | -437.956343 | 30.663 | O=C[C-]1C2CC([NH2+]2)C1=O | O=C[C-]1C(=O)C2CC1[NH2+]2 | false | CCC1C2CC(C2)C1C | O=C1[CH-]C2CC1[NH2+]2 | 125.127 | 28.4324 | -1.95321 | 2 | 1 |
5,169 | 6.44368 | 1.17083 | 1.08718 | 1.8919 | 60.75 | -0.244 | -0.0376 | 0.2064 | 1,032.2852 | 0.095566 | -398.636505 | -398.62948 | -398.628536 | -398.669244 | 24.038 | O=CCC1=CN=CO1 | O=CCc1cnco1 | false | CCCC1CCCC1 | c1cocn1 | 111.1 | 26.271 | 0.416 | 3 | 0 |
47,950 | 12.38203 | 0.43885 | 0.43698 | 3.9019 | 102.76 | -0.2515 | -0.0862 | 0.1654 | 2,356.0963 | 0.099655 | -399.473753 | -399.464702 | -399.463758 | -399.509463 | 30.273 | O=CC#CC#CC1CN1 | O=CC#CC#CC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 119.123 | 33.4067 | -0.8361 | 2 | 1 |
65,826 | 2.55636 | 1.27695 | 1.18491 | 3.6045 | 78.05 | -0.2419 | 0.0229 | 0.2649 | 1,149.2625 | 0.146985 | -401.968731 | -401.959895 | -401.958951 | -402.00208 | 33.845 | CC1(CCC(=O)N1)C#C | C#CC1(C)CCC(=O)N1 | false | CCC1(C)CCC(C)C1 | O=C1CCCN1 | 123.155 | 34.6147 | 0.2883 | 1 | 1 |
58,532 | 2.06399 | 1.41528 | 1.36542 | 2.3368 | 82.31 | -0.2612 | 0.0311 | 0.2922 | 1,160.3088 | 0.193156 | -404.358985 | -404.349108 | -404.348164 | -404.393381 | 37.207 | CC(C)C1(C)COC1=N | CC(C)C1(C)COC1=N | true | CC(C)C1(C)CCC1C | N=C1CCO1 | 127.187 | 36.6237 | 1.65617 | 2 | 1 |
32,090 | 3.00041 | 1.27091 | 0.95029 | 2.1773 | 77.75 | -0.251 | -0.0362 | 0.2147 | 1,235.017 | 0.138068 | -418.088125 | -418.080113 | -418.079169 | -418.121501 | 29.87 | CCC1=CC=NC(O)=N1 | CCc1ccnc(O)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 124.143 | 33.0748 | 0.7446 | 3 | 1 |
21,669 | 3.53255 | 2.38996 | 1.42598 | 1.2477 | 67.92 | -0.1994 | -0.0343 | 0.1651 | 798.1841 | 0.098734 | -390.952586 | -390.945885 | -390.944941 | -390.98316 | 25.685 | NC1=NNN=CC1=N | N=c1cn[nH]nc1N | false | CC1CCCCC1C | N=c1cn[nH]nc1 | 111.108 | 26.6498 | -1.13363 | 4 | 3 |
71,544 | 2.63484 | 1.5691 | 1.46419 | 4.4561 | 67.15 | -0.2571 | -0.012 | 0.2451 | 942.538 | 0.099938 | -436.59634 | -436.589064 | -436.58812 | -436.627997 | 28.028 | OC12CC3C1OC23C#N | N#CC12OC3C1CC32O | false | CCC12CC3C1CC32C | C1C2C3OC2C13 | 123.111 | 26.2738 | -0.58782 | 3 | 1 |
117,098 | 2.63421 | 0.91157 | 0.7222 | 3.918 | 73.13 | -0.2907 | -0.0537 | 0.237 | 1,569.8817 | 0.144654 | -439.115955 | -439.105744 | -439.1048 | -439.152763 | 35.264 | CCCC(=O)C(O)C#N | CCCC(=O)C(O)C#N | true | CCCC(C)C(C)CC | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
71,319 | 3.43572 | 1.49939 | 1.1974 | 3.9303 | 70.11 | -0.2699 | 0.0214 | 0.2913 | 997.2844 | 0.112729 | -416.717771 | -416.710476 | -416.709532 | -416.749485 | 28.076 | OC12CN3C1C(C#N)C23 | N#CC1C2N3CC2(O)C13 | false | CCC1C2C3CC2(C)C13 | C1C2C3CN2C13 | 122.127 | 28.3348 | -1.06272 | 3 | 1 |
17,224 | 5.54797 | 1.72545 | 1.55409 | 4.8692 | 66.36 | -0.2701 | 0.0001 | 0.2702 | 807.8171 | 0.10937 | -341.538407 | -341.532381 | -341.531437 | -341.568455 | 23.451 | N#CC12CC3CC1N23 | N#CC12CC3CC1N32 | false | CCC12CC3CC1C32 | C1C2CC3C1N23 | 106.128 | 26.993 | 0.10898 | 2 | 0 |
97,511 | 4.10744 | 0.65544 | 0.59345 | 2.9759 | 83.04 | -0.2559 | -0.0484 | 0.2075 | 1,854.4725 | 0.133716 | -421.790409 | -421.780626 | -421.779682 | -421.826921 | 33.547 | OCC#CC(=O)C1CC1 | O=C(C#CCO)C1CC1 | false | CCCCC(C)C1CC1 | C1CC1 | 124.139 | 32.5928 | -0.0388 | 2 | 1 |
98,329 | 3.94415 | 0.75806 | 0.7444 | 3.3818 | 83.21 | -0.2444 | 0.0278 | 0.2722 | 1,619.8492 | 0.168014 | -403.155523 | -403.144492 | -403.143548 | -403.193076 | 38.382 | CNC(=O)C(C)CC#C | C#CCC(C)C(=O)NC | false | CCCC(C)C(C)CC | 125.171 | 36.6807 | 0.3918 | 1 | 1 | |
75,780 | 2.88845 | 1.26811 | 1.12325 | 1.5339 | 68.19 | -0.2562 | -0.0402 | 0.216 | 1,101.122 | 0.108604 | -457.721556 | -457.71246 | -457.711516 | -457.755221 | 33.563 | OC1C(=O)CC1(O)C#C | C#CC1(O)CC(=O)C1O | false | CCC1(C)CC(C)C1C | O=C1CCC1 | 126.111 | 29.4136 | -1.3156 | 3 | 2 |
51,955 | 4.54608 | 0.74654 | 0.6893 | 3.5478 | 72.09 | -0.2505 | -0.0314 | 0.2191 | 1,599.2886 | 0.134381 | -455.154827 | -455.145415 | -455.14447 | -455.191071 | 32.193 | O=CCNC(=O)N1CC1 | O=CCNC(=O)N1CC1 | true | CCCCC(C)C1CC1 | C1CN1 | 128.131 | 31.0357 | -0.7895 | 2 | 1 |
87,016 | 2.09958 | 1.56894 | 1.04807 | 2.7525 | 79.95 | -0.245 | 0.0257 | 0.2707 | 1,181.8938 | 0.145353 | -401.950054 | -401.940249 | -401.939305 | -401.98443 | 36.43 | CC1CC1(C#C)C(N)=O | C#CC1(C(N)=O)CC1C | false | CCC1(C(C)C)CC1C | C1CC1 | 123.155 | 34.2414 | 0.1311 | 1 | 1 |
105,444 | 2.3501 | 1.53975 | 1.21409 | 3.5087 | 65.53 | -0.28 | -0.0102 | 0.2698 | 1,042.9095 | 0.112906 | -453.957492 | -453.949282 | -453.948338 | -453.990791 | 29.545 | OCC1(CN=CO1)C#N | N#CC1(CO)CN=CO1 | false | CCC1(CC)CCCC1 | C1=NCCO1 | 126.115 | 29.8738 | -0.70042 | 4 | 1 |
83,604 | 2.28106 | 1.73495 | 1.23249 | 3.1693 | 73.36 | -0.2366 | 0.0192 | 0.2558 | 1,064.275 | 0.147067 | -439.090861 | -439.08199 | -439.081046 | -439.124416 | 32.418 | CN1C2CCC2(O)C1=O | CN1C(=O)C2(O)CCC12 | false | CC1C(C)C2(C)CCC12 | O=C1NC2CCC12 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
69,652 | 3.85368 | 1.13991 | 1.06624 | 1.4875 | 86.47 | -0.2422 | 0.0865 | 0.3287 | 1,249.5179 | 0.194933 | -367.168832 | -367.160342 | -367.159398 | -367.20162 | 33.786 | CC12CC3(CCC3)C1N2 | CC12CC3(CCC3)C1N2 | true | CC12CC1C1(CCC1)C2 | C1CC2(C1)CC1NC12 | 123.199 | 36.2297 | 1.2909 | 1 | 1 |
101,777 | 3.94914 | 0.61445 | 0.55087 | 3.3292 | 86.88 | -0.2431 | 0.0357 | 0.2788 | 2,058.5932 | 0.215249 | -405.600586 | -405.588839 | -405.587895 | -405.639116 | 41.376 | CCC(C)CCC(N)=O | CCC(C)CCC(N)=O | true | CCC(C)CCC(C)C | 129.203 | 37.8834 | 1.298 | 1 | 1 | |
130,974 | 4.00446 | 0.96819 | 0.81235 | 4.9157 | 71.61 | -0.2024 | -0.0289 | 0.1735 | 1,340.3962 | 0.125326 | -434.073415 | -434.065066 | -434.064122 | -434.107698 | 29.976 | O=CCNC1=CNN=C1 | O=CCNc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 125.131 | 33.1414 | 0.0205 | 3 | 2 |
108,180 | 3.17004 | 1.3696 | 1.27471 | 1.6396 | 81.73 | -0.2356 | 0.0107 | 0.2463 | 1,107.0446 | 0.184232 | -387.092984 | -387.085069 | -387.084125 | -387.125168 | 32.083 | CCC12COC(C1)C=C2 | CCC12C=CC(C1)OC2 | false | CCC12CCC(CC1)C2 | C1=CC2CC1CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
70,556 | 2.68435 | 1.55239 | 1.17522 | 3.7624 | 72.69 | -0.2309 | 0.0254 | 0.2563 | 1,078.119 | 0.148269 | -439.105685 | -439.097623 | -439.096679 | -439.138108 | 31.424 | CC12CC1OCC(=O)N2 | CC12CC1OCC(=O)N2 | true | CC1CCC2CC2(C)C1 | O=C1COC2CC2N1 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
82,018 | 2.57563 | 1.46041 | 1.30235 | 1.6537 | 74.29 | -0.2524 | 0.0206 | 0.2731 | 1,047.485 | 0.133971 | -421.75427 | -421.745614 | -421.74467 | -421.787153 | 33.595 | OC1C2CC2C1(O)C#C | C#CC1(O)C(O)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 124.139 | 31.3866 | -0.6387 | 2 | 2 |
69,894 | 2.89156 | 1.54921 | 1.16142 | 3.9559 | 77.41 | -0.2316 | -0.0392 | 0.1924 | 1,074.1156 | 0.146144 | -401.871204 | -401.86303 | -401.862086 | -401.903664 | 31.624 | CC12CC1N1CC21C=O | CC12CC1N1CC12C=O | false | CCC12CC1C1CC12C | C1C2C1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
37,619 | 2.87765 | 2.30578 | 2.02402 | 1.5778 | 76.43 | -0.2307 | 0.0146 | 0.2453 | 795.4983 | 0.152865 | -364.789317 | -364.783812 | -364.782868 | -364.818685 | 25.063 | C1C2C3C=CC1C1C3N21 | C1=CC2C3CC1C1C2N31 | false | C1CC2C3CC1C1C2C31 | C1=CC2C3CC1C1C2N31 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
77,791 | 2.90553 | 1.37772 | 1.10135 | 3.4781 | 70.15 | -0.2665 | -0.0244 | 0.2421 | 1,069.0884 | 0.101022 | -432.834744 | -432.826799 | -432.825855 | -432.867335 | 29.473 | OC1C2C(=N)NC12C#N | N#CC12NC(=N)C1C2O | false | CCC12CC(C)C1C2C | N=C1NC2CC12 | 123.115 | 28.7032 | -1.18005 | 3 | 3 |
129,789 | 3.45608 | 1.6538 | 1.12193 | 5.7458 | 69.38 | -0.1973 | -0.0387 | 0.1587 | 977.2138 | 0.091058 | -448.899406 | -448.892252 | -448.891307 | -448.930846 | 27.289 | NC1=C2N=NOC2=CN1 | Nc1[nH]cc2onnc12 | false | CC1CCC2CCCC12 | c1[nH]cc2onnc12 | 124.103 | 30.5671 | 0.1331 | 4 | 2 |
15,519 | 3.15369 | 1.79329 | 1.18167 | 4.5943 | 77.82 | -0.2485 | -0.032 | 0.2165 | 1,006.2219 | 0.143221 | -326.77673 | -326.768837 | -326.767893 | -326.808996 | 28.808 | CC1=C(CCC1)C#N | CC1=C(C#N)CCC1 | false | CCC1CCCC1C | C1=CCCC1 | 107.156 | 32.164 | 2.01038 | 1 | 0 |
93,374 | 3.18943 | 1.4041 | 1.08229 | 3.7622 | 72.67 | -0.2293 | -0.0328 | 0.1965 | 1,119.074 | 0.147932 | -439.080196 | -439.07209 | -439.071146 | -439.112941 | 30.958 | CC1NCC(=O)C2OC12 | CC1NCC(=O)C2OC12 | true | CC1CCC(C)C2CC12 | O=C1CNCC2OC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
25,751 | 2.81202 | 1.58738 | 1.02098 | 3.1515 | 70.87 | -0.2186 | -0.0296 | 0.189 | 1,095.1382 | 0.113164 | -454.022408 | -454.014379 | -454.013435 | -454.055866 | 29.168 | CC(=O)C1=C(O)NC=N1 | CC(=O)c1nc[nH]c1O | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 126.115 | 30.257 | 0.3179 | 3 | 2 |
99,685 | 2.23433 | 1.34723 | 1.07271 | 4.2154 | 75.78 | -0.241 | 0.0302 | 0.2712 | 1,206.6556 | 0.159388 | -419.183735 | -419.17439 | -419.173446 | -419.218516 | 33.419 | OCC(C#N)N1CCC1 | N#CC(CO)N1CCC1 | false | CCC(CC)C1CCC1 | C1CNC1 | 126.159 | 32.6768 | -0.42342 | 3 | 1 |
56,530 | 2.27229 | 1.27905 | 1.08271 | 2.147 | 84.32 | -0.251 | -0.0251 | 0.2259 | 1,242.0824 | 0.177783 | -387.07603 | -387.065184 | -387.06424 | -387.111273 | 39.983 | CC(C#C)C(C)(C)C=O | C#CC(C)C(C)(C)C=O | false | CCC(C)C(C)(C)CC | 124.183 | 37.842 | 1.4808 | 1 | 0 | |
77,637 | 2.15445 | 1.44498 | 1.33039 | 4.8894 | 82.16 | -0.2591 | 0.0127 | 0.2718 | 1,118.9856 | 0.158456 | -382.049155 | -382.04012 | -382.039175 | -382.082489 | 33.911 | CN1C2(C)CCC12C#N | CN1C2(C)CCC12C#N | true | CCC12CCC1(C)C2C | C1CC2NC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
73,984 | 3.01352 | 1.53589 | 1.37642 | 1.0149 | 86.96 | -0.1982 | -0.0365 | 0.1617 | 1,055.2971 | 0.169901 | -365.903255 | -365.894918 | -365.893974 | -365.935612 | 32.754 | CC1=C2CC3N(C1)C23C | CC1=C2CC3N(C1)C23C | true | CC1CC2C3CC1C23C | C1=C2CC3C2N3C1 | 121.183 | 36.216 | 1.1631 | 1 | 0 |
44,896 | 4.10964 | 1.19017 | 1.1045 | 2.5604 | 71.84 | -0.2399 | -0.0293 | 0.2106 | 1,091.3109 | 0.111845 | -420.575877 | -420.568502 | -420.567558 | -420.607767 | 28.628 | O=C1CC2OC1C2C#C | C#CC1C2CC(=O)C1O2 | false | CCC1C2CC(C)C1C2 | O=C1CC2CC1O2 | 122.123 | 30.608 | -0.024 | 2 | 0 |
108,545 | 2.74284 | 1.64876 | 1.24655 | 1.9571 | 74.22 | -0.2388 | 0.0631 | 0.3019 | 1,034.3479 | 0.160838 | -422.972116 | -422.964652 | -422.963708 | -423.004013 | 29.928 | OCC12COC3C1CC23 | OCC12COC3C1CC32 | false | CCC12CCC3C1CC32 | C1OC2C3CC2C13 | 126.155 | 30.8558 | 0.0136 | 2 | 1 |
87,729 | 3.14287 | 1.13285 | 0.96121 | 1.2851 | 86.3 | -0.2182 | 0.026 | 0.2442 | 1,308.87 | 0.182295 | -387.08762 | -387.078643 | -387.077699 | -387.121522 | 34.834 | CC1CC2(CC2O)C=C1 | CC1C=CC2(C1)CC2O | false | CC1CCC2(C1)CC2C | C1=CC2(CC1)CC2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
37,022 | 3.23866 | 1.78854 | 1.50005 | 1.5696 | 80.22 | -0.2181 | 0.0071 | 0.2253 | 927.8872 | 0.15067 | -364.799184 | -364.792605 | -364.791661 | -364.829611 | 28.065 | C1C=CC23CC=CC12N3 | C1=CC23CC=CC2(C1)N3 | false | C1CC23CCCC2(C1)C3 | C1=CC23CC=CC2(C1)N3 | 119.167 | 36.1117 | 0.987 | 1 | 1 |
111,399 | 2.15705 | 1.69755 | 1.10814 | 3.2411 | 68.82 | -0.2451 | -0.0299 | 0.2152 | 1,100.8469 | 0.133474 | -458.909065 | -458.900345 | -458.899401 | -458.943454 | 30.937 | COC1C2OC2C1C=O | COC1C(C=O)C2OC12 | false | CCC1C(CC)C2CC12 | C1CC2OC12 | 128.127 | 29.012 | -0.4025 | 3 | 0 |
37,308 | 3.08206 | 1.57783 | 1.28957 | 0.3766 | 86.39 | -0.2339 | 0.0284 | 0.2623 | 1,056.3963 | 0.186124 | -349.940273 | -349.933107 | -349.932162 | -349.971578 | 30.132 | C1C2C1C1C=CCCC21 | C1=CC2C(CC1)C1CC21 | false | C1CCC2C(C1)C1CC21 | C1=CC2C(CC1)C1CC21 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
122,907 | 4.41491 | 0.55352 | 0.50803 | 1.4134 | 90.21 | -0.2525 | 0.0561 | 0.3086 | 2,213.5066 | 0.202153 | -388.256812 | -388.245327 | -388.244383 | -388.294629 | 40.414 | CCOCCC(C)C#C | C#CC(C)CCOCC | false | CCCCCC(C)CC | 126.199 | 39.107 | 1.6823 | 1 | 0 | |
75,882 | 2.39624 | 1.56918 | 1.2147 | 2.4832 | 75.64 | -0.2674 | 0.0202 | 0.2876 | 1,105.9906 | 0.170491 | -440.314408 | -440.305249 | -440.304304 | -440.347649 | 35.194 | CC1(C)COC(=N)C1O | CC1(C)COC(=N)C1O | true | CC1CCC(C)(C)C1C | N=C1CCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
124,930 | 3.26369 | 1.27951 | 0.92979 | 6.8736 | 78.96 | -0.2521 | -0.0229 | 0.2292 | 1,210.2871 | 0.125027 | -396.983266 | -396.974307 | -396.973363 | -397.017746 | 31.251 | CC1=C(C)C(=NN1)C#N | Cc1[nH]nc(C#N)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 121.143 | 32.7767 | 0.89822 | 2 | 1 |
6,684 | 5.61409 | 0.86927 | 0.8272 | 3.5231 | 58.71 | -0.2635 | -0.0482 | 0.2153 | 1,317.5612 | 0.117511 | -436.963492 | -436.955016 | -436.954072 | -436.998141 | 28.641 | [O-]C(=O)C[NH2+]CC=O | O=CC[NH2+]CC(=O)[O-] | false | CCCCCC(C)C | 117.104 | 22.7304 | -3.5014 | 3 | 1 | |
76,119 | 2.96075 | 1.30808 | 1.09354 | 1.1687 | 80.86 | -0.2503 | 0.0492 | 0.2995 | 1,156.2498 | 0.156949 | -385.8258 | -385.816595 | -385.815651 | -385.859204 | 35.425 | CC1C(C#C)C2CC12O | C#CC1C(C)C2(O)CC12 | false | CCC1C(C)C2(C)CC12 | C1CC2CC12 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
71,192 | 2.54429 | 1.69095 | 1.3985 | 1.1549 | 74.96 | -0.239 | -0.0297 | 0.2093 | 994.8273 | 0.147048 | -401.903519 | -401.895574 | -401.89463 | -401.936077 | 30.278 | CC12CC3C(C1C=O)N23 | CC12CC3C(C1C=O)N32 | false | CCC1C2C3CC1(C)C32 | C1C2CC3C1N23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
47,595 | 2.43912 | 1.83539 | 1.20814 | 2.8415 | 68.52 | -0.2439 | -0.0386 | 0.2053 | 1,016.8796 | 0.137033 | -458.953256 | -458.945796 | -458.944852 | -458.985743 | 28.168 | O=C1CCOC2COC12 | O=C1CCOC2COC12 | true | CC1CCCC2CCC12 | O=C1CCOC2COC12 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
51,407 | 5.4191 | 0.87589 | 0.83292 | 0.8305 | 68.2 | -0.2571 | -0.0139 | 0.2432 | 1,323.6862 | 0.111652 | -457.740206 | -457.73242 | -457.731476 | -457.774687 | 27.972 | O=COC1C2CC1C2=O | O=COC1C2CC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1C2 | 126.111 | 27.541 | -0.2532 | 3 | 0 |
103,667 | 3.60395 | 0.87971 | 0.82874 | 4.4867 | 87.22 | -0.2984 | 0.0326 | 0.331 | 1,487.9374 | 0.193454 | -367.232624 | -367.22278 | -367.221836 | -367.267373 | 36.893 | CCC1(C)CC(C1)C#N | CCC1(C)CC(C#N)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
68,207 | 3.25803 | 1.27984 | 1.12935 | 2.5268 | 78.59 | -0.2383 | -0.0267 | 0.2116 | 1,150.3765 | 0.171489 | -403.127544 | -403.119372 | -403.118428 | -403.1604 | 31.756 | CC12CN(C1)C(C2)C=O | CC12CC(C=O)N(C1)C2 | false | CCC1CC2(C)CC1C2 | C1CN2CC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
25,952 | 4.97497 | 1.04586 | 0.86884 | 5.0663 | 74.47 | -0.2051 | -0.0014 | 0.2037 | 1,284.2546 | 0.125596 | -434.109989 | -434.101876 | -434.100932 | -434.143469 | 29.608 | CC(=N)OC1=CN=CN1 | CC(=N)Oc1cnc[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 125.131 | 32.6164 | 0.78567 | 3 | 2 |
125,617 | 5.18479 | 0.74103 | 0.6896 | 2.1536 | 79.31 | -0.2303 | 0.0292 | 0.2595 | 1,650.5929 | 0.159754 | -419.234225 | -419.224639 | -419.223695 | -419.269941 | 33.887 | CC1=NNC(CCO)=C1 | Cc1cc(CCO)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.159 | 34.1145 | 0.25292 | 2 | 2 |
55,347 | 1.96341 | 1.81397 | 1.07823 | 3.9533 | 65.33 | -0.2442 | -0.0552 | 0.1891 | 1,094.9158 | 0.123024 | -475.030381 | -475.021604 | -475.02066 | -475.065254 | 30.93 | NC(=O)C1OCC1C=O | NC(=O)C1OCC1C=O | true | CCC1CCC1C(C)C | C1COC1 | 129.115 | 28.4884 | -1.3144 | 3 | 1 |
98,425 | 2.62452 | 1.27019 | 1.02677 | 1.293 | 77.91 | -0.2295 | 0.0015 | 0.231 | 1,257.2754 | 0.168443 | -440.290688 | -440.280567 | -440.279623 | -440.325749 | 36.332 | COC(=O)C1(C)CN1C | COC(=O)C1(C)CN1C | true | CCC(C)C1(C)CC1C | C1CN1 | 129.159 | 33.051 | -0.1365 | 3 | 0 |
56,075 | 6.95224 | 0.50082 | 0.4712 | 2.4422 | 92.22 | -0.2403 | -0.0214 | 0.2189 | 2,214.0124 | 0.131598 | -384.664284 | -384.653871 | -384.652927 | -384.701461 | 35.845 | CC(=O)CCC#CC#C | C#CC#CCCC(C)=O | false | CCCCCCC(C)C | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
46,623 | 2.88013 | 1.65512 | 1.07904 | 3.313 | 80.67 | -0.2012 | 0.017 | 0.2182 | 1,096.2902 | 0.150488 | -402.015101 | -402.007292 | -402.006348 | -402.048671 | 28.882 | O=C1CCC2=CCCN12 | O=C1CCC2=CCCN12 | true | CC1CCC2CCCC12 | O=C1CCC2=CCCN12 | 123.155 | 33.647 | 0.8964 | 1 | 0 |
27,432 | 2.56283 | 1.67312 | 1.08472 | 4.4654 | 80.32 | -0.2256 | -0.0806 | 0.145 | 1,067.9705 | 0.114926 | -412.997866 | -412.990253 | -412.989309 | -413.029902 | 29.183 | NC1=CC(=N)N=CN=C1 | N=c1cc(N)cncn1 | false | CC1CCCCC(C)C1 | N=c1cccncn1 | 122.131 | 32.2991 | -0.46173 | 4 | 2 |
127,936 | 3.69678 | 1.2061 | 0.91985 | 2.9876 | 83.3 | -0.2178 | -0.0666 | 0.1512 | 1,263.2084 | 0.13619 | -414.194344 | -414.185693 | -414.184748 | -414.227846 | 31.452 | CN=C1NN=CC(C)=N1 | CN=c1nc(C)cn[nH]1 | false | CCC1CCCC(C)C1 | N=c1nccn[nH]1 | 124.147 | 32.6067 | -0.35638 | 3 | 1 |
45,309 | 3.64288 | 1.38347 | 1.16452 | 4.6583 | 72.19 | -0.2559 | 0.0005 | 0.2564 | 1,053.8525 | 0.13872 | -421.890622 | -421.883643 | -421.882699 | -421.922528 | 27.224 | O=C1CC2CC=CC2O1 | O=C1CC2CC=CC2O1 | true | CC1CC2CCCC2C1 | O=C1CC2CC=CC2O1 | 124.139 | 31.744 | 0.878 | 2 | 0 |
75,738 | 2.46696 | 1.54554 | 1.20333 | 3.0773 | 77.74 | -0.2488 | -0.0543 | 0.1945 | 1,097.6003 | 0.15808 | -423.065389 | -423.056426 | -423.055482 | -423.098556 | 34.39 | CC1(C)C=CC(=O)C1O | CC1(C)C=CC(=O)C1O | true | CC1CCC(C)(C)C1C | O=C1C=CCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
2,478 | 5.44807 | 2.7785 | 2.56433 | 4.3454 | 53.06 | -0.2634 | 0.0128 | 0.2762 | 569.7038 | 0.104279 | -344.469204 | -344.464214 | -344.463269 | -344.497834 | 19.793 | O=C1OC2CC1C2 | O=C1OC2CC1C2 | true | CC1CC2CC1C2 | O=C1OC2CC1C2 | 98.101 | 22.604 | 0.3218 | 2 | 0 |
88,931 | 2.70799 | 1.01252 | 0.87724 | 1.3966 | 77.35 | -0.2458 | -0.0937 | 0.1522 | 1,388.5502 | 0.156647 | -423.03388 | -423.024143 | -423.023199 | -423.069648 | 34.429 | CC1CC1CC(=O)C=O | CC1CC1CC(=O)C=O | true | CCC(C)CC1CC1C | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
102,460 | 2.21114 | 1.03909 | 0.84258 | 3.1261 | 75.73 | -0.2397 | -0.0208 | 0.2189 | 1,479.0846 | 0.178879 | -461.367799 | -461.356678 | -461.355734 | -461.405097 | 38.459 | CCC(=O)C(CO)OC | CCC(=O)C(CO)OC | true | CCC(C)C(CC)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
53,259 | 3.94388 | 0.82209 | 0.77859 | 3.5554 | 81.83 | -0.2461 | -0.0337 | 0.2125 | 1,509.553 | 0.131939 | -421.800485 | -421.790437 | -421.789493 | -421.836607 | 34.969 | CC#CC1CC1(O)C=O | CC#CC1CC1(O)C=O | true | CCCC1CC1(C)CC | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
42,914 | 2.85291 | 1.51208 | 1.16912 | 3.5168 | 76.43 | -0.2299 | 0.0147 | 0.2446 | 1,085.6527 | 0.148171 | -401.919753 | -401.911889 | -401.910945 | -401.953161 | 30.057 | O=C1C2CC2N1C1CC1 | O=C1C2CC2N1C1CC1 | true | CC1C2CC2C1C1CC1 | O=C1C2CC2N1C1CC1 | 123.155 | 31.763 | 0.3795 | 1 | 0 |
98,749 | 4.77705 | 0.77688 | 0.69768 | 2.6416 | 73.04 | -0.2624 | -0.048 | 0.2144 | 1,547.8184 | 0.133774 | -455.120249 | -455.110937 | -455.109993 | -455.155324 | 32.771 | OCC(=N)N1CC1C=O | N=C(CO)N1CC1C=O | false | CCC(C)C1CC1CC | C1CN1 | 128.131 | 31.3705 | -1.16093 | 3 | 2 |
109,825 | 3.54036 | 0.87937 | 0.80728 | 6.0266 | 73.46 | -0.2528 | 0.0393 | 0.2921 | 1,443.8386 | 0.14595 | -439.061017 | -439.051343 | -439.050399 | -439.096928 | 34.038 | COC1C(O)C1CC#N | COC1C(O)C1CC#N | true | CCCC1C(C)C1CC | C1CC1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
73,650 | 2.3715 | 1.75645 | 1.47811 | 3.989 | 67.37 | -0.2543 | 0.0003 | 0.2547 | 971.3238 | 0.136491 | -459.001753 | -458.99402 | -458.993076 | -459.033903 | 29.389 | CC12OCCC1OC2=O | CC12OCCC1OC2=O | true | CC1CC2CCCC12C | O=C1OC2CCOC12 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
91,939 | 2.06703 | 1.70227 | 1.29763 | 1.7971 | 83.94 | -0.2524 | 0.0762 | 0.3286 | 1,133.5963 | 0.205309 | -388.293793 | -388.284602 | -388.283658 | -388.327078 | 36.515 | CC1CC2OC2C1(C)C | CC1CC2OC2C1(C)C | true | CC1CC2CC2C1(C)C | C1CC2OC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
46,056 | 3.34381 | 1.13331 | 0.95563 | 3.0444 | 75.85 | -0.2456 | 0.024 | 0.2696 | 1,253.297 | 0.161982 | -419.227687 | -419.219547 | -419.218603 | -419.260968 | 30.876 | O=C1CCC(N1)C1CN1 | O=C1CCC(C2CN2)N1 | false | CC1CCC(C2CC2)C1 | O=C1CCC(C2CN2)N1 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
101,294 | 2.45476 | 1.17657 | 0.92288 | 1.7713 | 65.15 | -0.2763 | -0.0103 | 0.2659 | 1,249.2478 | 0.122341 | -474.991681 | -474.98242 | -474.981475 | -475.02655 | 32.831 | OCC(O)C1OC1C#N | N#CC1OC1C(O)CO | false | CCC(C)C1CC1CC | C1CO1 | 129.115 | 27.3666 | -1.36942 | 4 | 2 |
112,801 | 2.66323 | 1.16653 | 0.9574 | 3.3576 | 71.88 | -0.2523 | -0.0407 | 0.2116 | 1,261.0536 | 0.157874 | -460.149828 | -460.140468 | -460.139524 | -460.18432 | 34.145 | OCC1CC(O)C1C=O | O=CC1C(O)CC1CO | false | CCC1CC(C)C1CC | C1CCC1 | 130.143 | 30.7536 | -0.8254 | 3 | 2 |
64,847 | 3.30098 | 0.9979 | 0.87806 | 4.7327 | 77.81 | -0.3207 | -0.0033 | 0.3174 | 1,317.2617 | 0.136094 | -380.895964 | -380.887218 | -380.886274 | -380.929602 | 32.159 | CC1(CC(C1)C#N)C#N | CC1(C#N)CC(C#N)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 120.155 | 32.057 | 1.44986 | 2 | 0 |
47,824 | 2.24125 | 2.02142 | 1.22964 | 4.4283 | 72.15 | -0.2544 | 0.0153 | 0.2697 | 1,022.5549 | 0.149689 | -439.099321 | -439.09174 | -439.090796 | -439.131544 | 29.231 | O=C1OCCCC2CN12 | O=C1OCCCC2CN12 | true | CC1CCCCC2CC12 | O=C1OCCCC2CN12 | 127.143 | 31.076 | 0.601 | 2 | 0 |
57,641 | 3.12954 | 0.98661 | 0.93234 | 2.872 | 77.74 | -0.2626 | 0.0428 | 0.3054 | 1,343.8007 | 0.155409 | -422.964476 | -422.954488 | -422.953544 | -422.999393 | 36.97 | CC(O)(CC1CO1)C#C | C#CC(C)(O)CC1CO1 | false | CCC(C)(C)CC1CC1 | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
32,866 | 3.29728 | 0.53646 | 0.47344 | 5.9278 | 91.72 | -0.1902 | -0.1097 | 0.0805 | 2,292.1387 | 0.142627 | -439.040219 | -439.029248 | -439.028304 | -439.081472 | 36.232 | C[NH2+]CC1=CC([O-])=CO1 | C[NH2+]Cc1cc([O-])co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 127.143 | 29.7074 | -0.9536 | 2 | 1 |
111,196 | 4.47583 | 0.90435 | 0.86549 | 4.1488 | 82.03 | -0.2344 | 0.0153 | 0.2497 | 1,413.8551 | 0.170637 | -403.100166 | -403.091485 | -403.090541 | -403.134029 | 32.452 | CCC1C2CC1N2C=O | CCC1C2CC1N2C=O | true | CCC1C2CC1C2CC | C1C2CC1N2 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
14,458 | 3.38109 | 2.44045 | 2.00517 | 0.819 | 63.44 | -0.2303 | 0.072 | 0.3023 | 731.2433 | 0.132002 | -383.694083 | -383.687871 | -383.686927 | -383.724032 | 25.259 | OC12CC3C1COC23 | OC12CC3C1COC32 | false | CC12CC3C1CCC32 | C1OC2C3CC2C13 | 112.128 | 26.2868 | -0.234 | 2 | 1 |
121,498 | 3.39844 | 0.6709 | 0.62486 | 1.9085 | 83.52 | -0.2316 | 0.0302 | 0.2617 | 1,911.2624 | 0.190936 | -441.480748 | -441.469518 | -441.468574 | -441.518352 | 39.346 | CCOC=NCC(C)O | CCOC=NCC(C)O | true | CCCCCCC(C)C | 131.175 | 36.6658 | 0.432 | 3 | 1 | |
127,216 | 2.37318 | 2.04554 | 1.10623 | 1.8434 | 61.99 | -0.2962 | -0.0895 | 0.2067 | 989.9308 | 0.089065 | -489.913785 | -489.906093 | -489.905149 | -489.946615 | 27.196 | CN1C(=O)ON=CC1=O | Cn1c(=O)cnoc1=O | false | CC1CCCC(C)C1C | O=c1cnoc(=O)[nH]1 | 128.087 | 28.014 | -1.2665 | 5 | 0 |
98,073 | 3.27431 | 0.94174 | 0.79538 | 2.0811 | 73.12 | -0.253 | -0.094 | 0.159 | 1,481.8876 | 0.154943 | -460.199383 | -460.188697 | -460.187753 | -460.236242 | 37.11 | CCC(=O)C(=O)C(C)O | CCC(=O)C(=O)C(C)O | true | CCC(C)C(C)C(C)C | 130.143 | 31.9858 | -0.0846 | 3 | 1 | |
112,067 | 2.04115 | 1.52683 | 0.95301 | 0.9126 | 82.33 | -0.2412 | 0.0218 | 0.263 | 1,239.421 | 0.158666 | -385.859491 | -385.850394 | -385.84945 | -385.893444 | 34.183 | OCC1C=CCC1C#C | C#CC1CC=CC1CO | false | CCC1CCCC1CC | C1=CCCC1 | 122.167 | 36.6558 | 0.8042 | 1 | 1 |
67,891 | 2.67238 | 1.903 | 1.39868 | 1.2511 | 79.36 | -0.2227 | 0.0208 | 0.2435 | 970.3629 | 0.161066 | -385.869142 | -385.861942 | -385.860998 | -385.900114 | 30.334 | OC12C=CCC3CC1C23 | OC12C=CCC3CC1C32 | false | CC12CCCC3CC1C32 | C1=CC2C3CC(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
13,685 | 5.17215 | 1.02852 | 0.97389 | 4.2645 | 67.32 | -0.2579 | 0.0249 | 0.2827 | 1,227.2244 | 0.140557 | -400.972445 | -400.963738 | -400.962794 | -401.006685 | 30.228 | CC1OC1COC=N | CC1OC1COC=N | true | CCCCC1CC1C | C1CO1 | 115.132 | 29.0707 | 0.39737 | 3 | 1 |
108,158 | 3.4165 | 1.51857 | 1.27785 | 2.9158 | 73.86 | -0.2289 | -0.0511 | 0.1778 | 1,005.8197 | 0.134768 | -417.847925 | -417.840239 | -417.839295 | -417.880054 | 29.803 | COC12CN=C3NC1C23 | COC12CN=C3NC1C32 | false | CCC12CCC3CC1C32 | C1N=C2NC3C1C23 | 124.143 | 32.4557 | -0.6147 | 3 | 1 |
21,746 | 5.62552 | 2.38719 | 1.67599 | 3.2853 | 50.79 | -0.2705 | -0.0785 | 0.1919 | 652.5138 | 0.050156 | -429.475671 | -429.470512 | -429.469568 | -429.504921 | 18.818 | O1C=NC2=C1N=NO2 | c1nc2onnc2o1 | false | C1CC2CCCC2C1 | c1nc2onnc2o1 | 111.06 | 21.865 | 0.2108 | 5 | 0 |
82,522 | 3.15915 | 1.39709 | 1.29608 | 1.8344 | 73.96 | -0.2343 | 0.0688 | 0.303 | 1,045.913 | 0.159793 | -422.989976 | -422.981989 | -422.981045 | -423.021905 | 32.431 | OC1C2CC3(O)CC3C12 | OC1C2CC3(O)CC3C12 | true | CC1C2CC3(C)CC3C12 | C1C2CC2C2CC12 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
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 |
51,950 | 3.42118 | 0.75105 | 0.65811 | 2.9366 | 71.04 | -0.2541 | -0.0394 | 0.2147 | 1,643.9685 | 0.132387 | -458.961225 | -458.951743 | -458.950799 | -458.997611 | 32.208 | O=CCCC(=O)C1CO1 | O=CCCC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
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