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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
80,422 | 2.45493 | 1.70854 | 1.26499 | 0.9505 | 77.29 | -0.2346 | 0.0669 | 0.3015 | 1,074.9869 | 0.182096 | -424.213589 | -424.204706 | -424.203762 | -424.246399 | 34.923 | CC1C(O)C2CC1(C)O2 | CC1C(O)C2CC1(C)O2 | true | CC1C2CC(C)(C2)C1C | C1CC2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
4,153 | 3.62759 | 1.50983 | 1.1525 | 4.1798 | 59.01 | -0.2793 | -0.0323 | 0.247 | 964.5825 | 0.082664 | -414.588373 | -414.580987 | -414.580042 | -414.620556 | 25.753 | ON=C1COC1C#N | N#CC1OCC1=NO | false | CCC1CCC1CC | N=C1COC1 | 112.088 | 24.5745 | -0.26102 | 4 | 1 |
32,104 | 3.53011 | 1.12993 | 0.91116 | 3.2808 | 82.81 | -0.2331 | -0.013 | 0.2201 | 1,299.7491 | 0.150016 | -398.207818 | -398.19936 | -398.198416 | -398.241253 | 31.848 | CCC1=NC=NC(N)=C1 | CCc1cc(N)ncn1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 123.159 | 35.8224 | 0.6212 | 3 | 1 |
22,881 | 3.17517 | 1.16722 | 0.92005 | 1.2543 | 86.72 | -0.2176 | -0.025 | 0.1927 | 1,302.1487 | 0.170493 | -403.131988 | -403.122774 | -403.12183 | -403.166174 | 35.013 | CC1C=CC(=NO)C1C | CC1C=CC(=NO)C1C | true | CCC1CCC(C)C1C | N=C1C=CCC1 | 125.171 | 36.6895 | 1.6586 | 2 | 1 |
17,693 | 4.72176 | 1.52278 | 1.48709 | 1.6904 | 72.11 | -0.261 | 0.0956 | 0.3566 | 919.7607 | 0.155069 | -347.72922 | -347.722418 | -347.721474 | -347.760563 | 26.606 | C1OC1C12CC(C1)C2 | C1OC1C12CC(C1)C2 | true | C1CC1C12CC(C1)C2 | C1OC1C12CC(C1)C2 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
14,341 | 4.67083 | 1.52862 | 1.29936 | 0.3556 | 82.22 | -0.2209 | 0.0246 | 0.2455 | 1,013.7484 | 0.178563 | -311.860093 | -311.85271 | -311.851765 | -311.891441 | 29.438 | CC1CC2CCC2=C1 | CC1C=C2CCC2C1 | false | CC1CC2CCC2C1 | C1=C2CCC2CC1 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
7,661 | 3.20105 | 2.24826 | 1.57442 | 1.8718 | 64.63 | -0.2418 | 0.0585 | 0.3003 | 832.6199 | 0.142348 | -400.924771 | -400.917534 | -400.91659 | -400.955542 | 29.346 | CC1(O)C2NC1C2O | CC1(O)C2NC1C2O | true | CC1C2CC1C2(C)C | C1C2CC1N2 | 115.132 | 27.3423 | -1.5477 | 3 | 3 |
73,712 | 2.78533 | 1.96543 | 1.36641 | 1.0221 | 70.76 | -0.2451 | 0.0735 | 0.3186 | 940.0993 | 0.150461 | -439.021176 | -439.014482 | -439.013538 | -439.051844 | 28.308 | OC12CCOC3C1NC23 | OC12CCOC3C1NC32 | false | CC12CCCC3C1CC32 | C1CC2C3NC2C3O1 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
119,738 | 3.29117 | 1.11304 | 0.97608 | 2.1821 | 71.99 | -0.2436 | 0.059 | 0.3025 | 1,276.796 | 0.157951 | -460.100002 | -460.091201 | -460.090257 | -460.134269 | 31.717 | COCC12COC1CO2 | COCC12COC1CO2 | true | CCCC12CCC1CC2 | C1OC2COC12 | 130.143 | 30.299 | -0.1994 | 3 | 0 |
103,244 | 2.66838 | 1.72447 | 1.29658 | 2.3912 | 74.49 | -0.219 | 0.0514 | 0.2704 | 1,031.6438 | 0.156482 | -422.922569 | -422.913974 | -422.91303 | -422.955432 | 33.034 | COC1(C)C2C3OC3C12 | COC1(C)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
4,564 | 5.48827 | 1.45146 | 1.15745 | 1.4472 | 80.62 | -0.1929 | 0.0092 | 0.2021 | 1,030.645 | 0.144054 | -326.802408 | -326.79471 | -326.793766 | -326.835041 | 29.24 | CC1=CC=C(N)C=C1 | Cc1ccc(N)cc1 | false | CC1CCC(C)CC1 | c1ccccc1 | 107.156 | 35.5914 | 1.57722 | 1 | 1 |
110,633 | 2.4257 | 1.39469 | 1.07451 | 1.1588 | 78.84 | -0.2066 | 0.0711 | 0.2777 | 1,209.6363 | 0.169637 | -403.047495 | -403.038653 | -403.037709 | -403.081472 | 34.323 | CCC1C2C3NC3C12O | CCC1C2C3NC3C12O | true | CCC1C2C3CC3C12C | C1C2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
112,484 | 2.32555 | 1.18804 | 0.8792 | 1.1267 | 74.93 | -0.2449 | 0.0166 | 0.2615 | 1,357.569 | 0.158612 | -456.324083 | -456.314045 | -456.313101 | -456.359736 | 35.257 | CN=C1OC(CO)C1N | CN=C1OC(CO)C1N | true | CCC1CC(CC)C1C | N=C1CCO1 | 130.147 | 33.2932 | -1.2669 | 4 | 2 |
26,741 | 3.49929 | 1.29219 | 0.94844 | 3.0944 | 66.84 | -0.2172 | -0.0446 | 0.1726 | 1,142.049 | 0.102045 | -470.048927 | -470.040835 | -470.03989 | -470.0816 | 29.435 | NC1=C(O)N(C=O)C=N1 | Nc1ncn(C=O)c1O | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 127.103 | 30.4527 | -0.7908 | 5 | 2 |
86,905 | 4.17936 | 0.76748 | 0.7057 | 1.6285 | 86.73 | -0.2609 | 0.0902 | 0.351 | 1,688.8352 | 0.205251 | -388.264309 | -388.254801 | -388.253857 | -388.299494 | 35.542 | CC1CC(CC2CO2)C1 | CC1CC(CC2CO2)C1 | true | CC1CC(CC2CC2)C1 | C1CC(CC2CO2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
117,607 | 2.23621 | 1.17494 | 0.94138 | 5.8332 | 70.72 | -0.2781 | -0.0255 | 0.2526 | 1,289.7178 | 0.123008 | -434.062122 | -434.052484 | -434.051539 | -434.09701 | 33.746 | CNCC(O)(C#N)C#N | CNCC(O)(C#N)C#N | true | CCCC(C)(CC)CC | 125.131 | 30.1025 | -1.01594 | 4 | 2 | |
128,539 | 3.44926 | 1.26915 | 0.93877 | 3.0262 | 69.22 | -0.2027 | 0.0141 | 0.2167 | 1,213.9993 | 0.123487 | -471.186221 | -471.176948 | -471.176004 | -471.2209 | 31.847 | COC1=C(O)N(C)N=N1 | COc1nnn(C)c1O | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 129.119 | 29.2198 | -0.4707 | 5 | 1 |
58,581 | 2.31542 | 1.37995 | 1.19233 | 1.3026 | 87.77 | -0.241 | 0.0752 | 0.3162 | 1,241.6183 | 0.228662 | -389.513571 | -389.503532 | -389.502588 | -389.547974 | 38.932 | CC(C)C1(C)CCCO1 | CC(C)C1(C)CCCO1 | true | CC(C)C1(C)CCCC1 | C1CCOC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
103,747 | 2.94609 | 0.98856 | 0.86505 | 1.3495 | 89.83 | -0.255 | 0.0743 | 0.3293 | 1,488.7679 | 0.226095 | -389.48145 | -389.469974 | -389.46903 | -389.517816 | 42.351 | CCC1(C)CC1(C)CO | CCC1(C)CC1(C)CO | true | CCC1(C)CC1(C)CC | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
132,179 | 3.25102 | 1.36462 | 0.96117 | 5.5143 | 61.87 | -0.2257 | -0.0262 | 0.1994 | 1,062.0442 | 0.07787 | -518.084974 | -518.0779 | -518.076956 | -518.116744 | 26.493 | FC1=NC(=N)C(F)=CN1 | N=c1nc(F)[nH]cc1F | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]cn1 | 131.085 | 24.3584 | 0.16737 | 2 | 2 |
127,186 | 4.37886 | 1.13036 | 0.90353 | 2.4915 | 66.12 | -0.2594 | -0.0354 | 0.224 | 1,186.1217 | 0.101758 | -470.02734 | -470.019525 | -470.018581 | -470.060335 | 27.325 | CN(C=O)C1=NOC=N1 | CN(C=O)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 127.103 | 28.765 | -0.3378 | 4 | 0 |
21,099 | 6.88664 | 1.29602 | 1.12739 | 3.3939 | 59.96 | -0.2737 | -0.0285 | 0.2452 | 1,016.9545 | 0.108107 | -412.022211 | -412.014533 | -412.013589 | -412.055257 | 26.003 | CN1N=NC(CO)=N1 | Cn1nnc(CO)n1 | false | CCC1CCC(C)C1 | c1nn[nH]n1 | 114.108 | 24.7208 | -1.2976 | 5 | 1 |
69,792 | 2.66638 | 1.91192 | 1.34727 | 4.4053 | 71.93 | -0.2366 | -0.0142 | 0.2225 | 964.8954 | 0.137033 | -417.983712 | -417.976213 | -417.975269 | -418.015375 | 29.406 | CC12NC1C1CN1C2=O | CC12NC1C1CN1C2=O | true | CC1C2CC2C2CC12C | O=C1C2NC2C2CN12 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
61,183 | 3.55201 | 0.83654 | 0.77117 | 1.3621 | 83.49 | -0.2585 | 0.026 | 0.2845 | 1,506.4382 | 0.15487 | -385.820299 | -385.809665 | -385.808721 | -385.855896 | 38.88 | CC(CC#C)C(O)C#C | C#CCC(C)C(O)C#C | false | CCCC(C)C(C)CC | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
100,306 | 1.97383 | 1.51074 | 1.08152 | 1.65 | 77.47 | -0.236 | 0.0726 | 0.3085 | 1,217.6092 | 0.192063 | -441.436778 | -441.426226 | -441.425282 | -441.472708 | 38.963 | CC(CO)(CO)N1CC1 | CC(CO)(CO)N1CC1 | true | CCC(C)(CC)C1CC1 | C1CN1 | 131.175 | 34.1496 | -0.9547 | 3 | 2 |
127,772 | 3.69256 | 1.68893 | 1.16749 | 6.9447 | 66.45 | -0.2608 | -0.0435 | 0.2173 | 956.5084 | 0.091657 | -445.054762 | -445.04789 | -445.046946 | -445.086221 | 25.208 | CN1N=NC2=C1NN=N2 | Cn1nnc2nn[nH]c21 | false | CC1CCC2CCCC12 | n1nc2nn[nH]c2[nH]1 | 124.107 | 28.4497 | -0.9136 | 5 | 1 |
40,156 | 2.67938 | 1.54741 | 1.2493 | 2.4876 | 67.71 | -0.2529 | 0.0569 | 0.3098 | 1,036.047 | 0.134915 | -458.888792 | -458.88095 | -458.880006 | -458.921695 | 29.119 | C1OC11COC11COC1 | C1OCC12OCC21CO1 | false | C1CC2(C1)CCC21CC1 | C1OCC12OCC21CO1 | 128.127 | 28.185 | -0.4454 | 3 | 0 |
6,782 | 4.6916 | 0.89321 | 0.79371 | 3.5852 | 70.77 | -0.2392 | 0.0392 | 0.2784 | 1,463.3249 | 0.16355 | -402.22685 | -402.216844 | -402.2159 | -402.263611 | 33.514 | COCCNC(C)=O | COCCNC(C)=O | true | CCCCCC(C)C | 117.148 | 30.5597 | -0.2311 | 2 | 1 | |
60,626 | 2.7437 | 1.11414 | 0.91043 | 1.9266 | 72.87 | -0.2651 | -0.0286 | 0.2365 | 1,327.4011 | 0.155575 | -460.16492 | -460.15485 | -460.153906 | -460.200804 | 35.743 | CC1OC1C(O)C(C)=O | CC(=O)C(O)C1OC1C | false | CC(C)C(C)C1CC1C | C1CO1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
16,006 | 3.74222 | 1.90498 | 1.50886 | 1.7078 | 72.63 | -0.2403 | 0.0281 | 0.2685 | 882.88 | 0.155345 | -347.803944 | -347.796976 | -347.796032 | -347.834923 | 27.603 | C1OC11CCC=CC1 | C1=CCC2(CC1)CO2 | false | C1CCC2(CC1)CC2 | C1=CCC2(CC1)CO2 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
19,940 | 3.68811 | 2.33623 | 1.89696 | 3.0956 | 66.5 | -0.2338 | 0.0678 | 0.3016 | 754.8225 | 0.145494 | -363.824827 | -363.818793 | -363.817849 | -363.854829 | 24.533 | C1OC2CC3NC3C12 | C1C2NC2C2COC12 | false | C1CC2C1CC1CC12 | C1C2NC2C2COC12 | 111.144 | 28.5587 | -0.2545 | 2 | 1 |
424 | 5.12788 | 3.90547 | 2.45414 | 0.9705 | 46.89 | -0.2575 | -0.0323 | 0.2252 | 525.6219 | 0.094977 | -306.365166 | -306.359174 | -306.35823 | -306.394728 | 20.774 | CC1OCC1=O | CC1OCC1=O | true | CC1CCC1C | O=C1COC1 | 86.09 | 20.421 | -0.0258 | 2 | 0 |
89,883 | 4.4127 | 0.91676 | 0.85305 | 3.7635 | 79.44 | -0.2261 | -0.0017 | 0.2244 | 1,396.0921 | 0.158127 | -419.16755 | -419.158648 | -419.157703 | -419.201561 | 32.485 | CN1CC2(CN2C=O)C1 | CN1CC2(C1)CN2C=O | false | CCC1CC12CC(C)C2 | C1NCC12CN2 | 126.159 | 32.998 | -0.8574 | 2 | 0 |
29,492 | 3.37049 | 1.65645 | 1.11386 | 2.4948 | 74.4 | -0.1751 | 0.027 | 0.2021 | 1,015.0372 | 0.116744 | -413.026014 | -413.018541 | -413.017597 | -413.05757 | 28.891 | NC1=CNC2=C1NC=N2 | Nc1c[nH]c2nc[nH]c12 | false | CC1CCC2CCCC12 | c1nc2[nH]ccc2[nH]1 | 122.131 | 34.8568 | 0.4732 | 2 | 3 |
81,843 | 2.06728 | 1.58812 | 1.06954 | 4.0536 | 79.95 | -0.223 | -0.0192 | 0.2038 | 1,194.0075 | 0.169449 | -403.120411 | -403.111129 | -403.110185 | -403.154623 | 34.539 | CC1C2NC2(C)C1C=O | CC1C(C=O)C2(C)NC12 | false | CCC1C(C)C2CC12C | C1CC2NC12 | 125.171 | 34.0467 | 0.1817 | 2 | 1 |
97,552 | 2.96644 | 0.71267 | 0.65965 | 1.7794 | 92 | -0.2466 | 0.0456 | 0.2922 | 1,880.7384 | 0.202 | -388.277454 | -388.265674 | -388.26473 | -388.315469 | 42.046 | CCC#CC(C)(O)CC | CCC#CC(C)(O)CC | true | CCCCC(C)(C)CC | 126.199 | 38.9818 | 1.5608 | 1 | 1 | |
81,113 | 2.66365 | 1.70576 | 1.28578 | 1.0731 | 83.32 | -0.2112 | 0.0051 | 0.2163 | 1,026.2067 | 0.146609 | -364.713332 | -364.705372 | -364.704428 | -364.745222 | 32.262 | CN1C2CC1(C=C2)C#C | C#CC12C=CC(C1)N2C | false | CCC12CCC(C1)C2C | C1=CC2CC1N2 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
73,591 | 2.42596 | 1.94281 | 1.49383 | 2.0896 | 66.03 | -0.2384 | 0.0646 | 0.3029 | 922.4875 | 0.136395 | -458.908816 | -458.90154 | -458.900596 | -458.940262 | 28.925 | OC12COCC1C1OC21 | OC12COCC1C1OC12 | false | CC12CCCC1C1CC12 | C1OCC2C1C1OC21 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
69,192 | 2.03892 | 1.71498 | 1.15721 | 3.6818 | 72.68 | -0.239 | -0.0197 | 0.2194 | 1,067.8207 | 0.109912 | -420.572747 | -420.564356 | -420.563412 | -420.605708 | 31.677 | OC12CC1C(=O)C2C#C | C#CC1C(=O)C2CC12O | false | CCC1C(C)C2CC12C | O=C1CC2CC12 | 122.123 | 30.3868 | -0.4305 | 2 | 1 |
4,418 | 3.9248 | 2.06437 | 1.35282 | 4.5991 | 57.19 | -0.2507 | -0.0655 | 0.1852 | 806.1477 | 0.072646 | -434.60183 | -434.595533 | -434.594589 | -434.632442 | 23.235 | OC1=CC=NC(=O)O1 | O=c1nccc(O)o1 | false | CC1CCCC(C)C1 | O=c1nccco1 | 113.072 | 24.4378 | -0.2596 | 4 | 1 |
130,541 | 3.73265 | 1.26741 | 0.94615 | 2.0665 | 67.16 | -0.2977 | -0.1127 | 0.185 | 1,105.4402 | 0.064071 | -451.489373 | -451.481909 | -451.480965 | -451.522183 | 26.153 | O=C(C#C)C1=CN=NO1 | C#CC(=O)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 122.083 | 27.4615 | -0.1145 | 4 | 0 |
128,231 | 2.64328 | 1.3065 | 0.88075 | 6.0366 | 76.59 | -0.2094 | -0.0415 | 0.1679 | 1,259.8138 | 0.125413 | -434.082606 | -434.074103 | -434.073159 | -434.116036 | 30.662 | CNC1=CNN=C1C=O | CNc1c[nH]nc1C=O | false | CCC1CCCC1CC | c1cn[nH]c1 | 125.131 | 33.5219 | 0.2639 | 3 | 2 |
109,225 | 4.55105 | 0.91097 | 0.8207 | 1.1282 | 81.77 | -0.2272 | 0.0333 | 0.2604 | 1,426.8129 | 0.171176 | -403.128196 | -403.119293 | -403.118349 | -403.162411 | 33.402 | OCC1=CCC2(CN2)C1 | OCC1=CCC2(CN2)C1 | true | CCC1CCC2(CC2)C1 | C1=CCC2(C1)CN2 | 125.171 | 35.1365 | 0.0409 | 2 | 2 |
109,362 | 2.70284 | 1.32957 | 0.97044 | 4.837 | 84.69 | -0.2077 | -0.0262 | 0.1815 | 1,261.6084 | 0.172563 | -403.19678 | -403.187918 | -403.186974 | -403.230419 | 33.48 | CCC1=CNCCC1=O | CCC1=CNCCC1=O | true | CCC1CCCCC1C | O=C1C=CNCC1 | 125.171 | 36.0007 | 0.8427 | 2 | 1 |
107,136 | 2.71204 | 1.36906 | 1.19909 | 1.392 | 82.39 | -0.2011 | 0.0881 | 0.2892 | 1,164.0662 | 0.180731 | -387.009836 | -387.000868 | -386.999924 | -387.043101 | 34.943 | COC12CC1C1(C)CC21 | COC12CC1C1(C)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1CC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
95,078 | 2.24953 | 1.82573 | 1.2512 | 1.3141 | 84.26 | -0.2524 | 0.0724 | 0.3248 | 1,104.079 | 0.207747 | -388.300524 | -388.292119 | -388.291175 | -388.33268 | 34.876 | CC1CCC2CC1(O)C2 | CC1CCC2CC1(O)C2 | true | CC1CCC2CC1(C)C2 | C1CC2CC(C1)C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
130,262 | 3.44153 | 1.30824 | 0.95069 | 5.7554 | 70.73 | -0.237 | -0.0502 | 0.1869 | 1,127.5184 | 0.09076 | -448.92725 | -448.919253 | -448.918308 | -448.959735 | 29.484 | NC1=NOC(C#N)=C1N | N#Cc1onc(N)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 124.103 | 30.0428 | -0.28932 | 5 | 2 |
117,732 | 2.23097 | 1.07101 | 0.94381 | 2.7441 | 78.88 | -0.2547 | -0.04 | 0.2147 | 1,378.4582 | 0.153967 | -422.998159 | -422.987242 | -422.986298 | -423.03444 | 38.498 | CCCC(O)(C=O)C#C | C#CC(O)(C=O)CCC | false | CCCC(C)(CC)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
67,721 | 3.75091 | 1.84473 | 1.60062 | 3.5298 | 76.43 | -0.2099 | -0.0442 | 0.1657 | 871.6854 | 0.136573 | -380.743135 | -380.736623 | -380.735678 | -380.773452 | 27.779 | CC12N=C3NC4C1C2C34 | CC12N=C3NC4C3C1C42 | false | CC12CC3CC4C3C1C42 | N1=C2NC3C2C2C1C32 | 120.155 | 33.2337 | 0.0048 | 2 | 1 |
39,752 | 3.18061 | 1.72262 | 1.53387 | 2.0021 | 74.35 | -0.2375 | 0.0862 | 0.3238 | 925.6637 | 0.149856 | -401.889028 | -401.882337 | -401.881392 | -401.919906 | 27.511 | C1OC11C2C3C1CCN23 | C1CN2C3C1C1(CO1)C32 | false | C1CC2C3C1C3C21CC1 | C1CN2C3C1C1(CO1)C32 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
98,267 | 2.93945 | 0.92343 | 0.8423 | 3.3092 | 87.35 | -0.2307 | 0.0384 | 0.2691 | 1,559.2424 | 0.214709 | -405.591874 | -405.580233 | -405.579289 | -405.629392 | 41.196 | CCC(=O)N(C)C(C)C | CCC(=O)N(C)C(C)C | true | CCC(C)C(C)C(C)C | 129.203 | 38.197 | 1.2632 | 1 | 0 | |
120,866 | 4.80538 | 0.74791 | 0.7093 | 2.6788 | 83.05 | -0.2464 | 0.0774 | 0.3237 | 1,657.8973 | 0.1937 | -404.307245 | -404.29755 | -404.296606 | -404.342077 | 36.111 | CC12CC(CCO)C1N2 | CC12CC(CCO)C1N2 | true | CCCC1CC2(C)CC12 | C1CC2NC12 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
23,551 | 2.15812 | 1.67925 | 1.03568 | 2.5783 | 69.39 | -0.2457 | -0.01 | 0.2357 | 1,126.0818 | 0.12172 | -474.908553 | -474.899914 | -474.898969 | -474.942211 | 31.283 | COC1C2OC2C1=NO | COC1C(=NO)C2OC12 | false | CCC1C(CC)C2CC12 | N=C1CC2OC12 | 129.115 | 28.6795 | -0.3874 | 4 | 1 |
95,587 | 2.43085 | 1.618 | 1.16396 | 0.6579 | 67.97 | -0.2583 | -0.0091 | 0.2492 | 1,064.6117 | 0.148775 | -476.215127 | -476.206718 | -476.205774 | -476.248079 | 31.961 | OC1COC=NCC1O | OC1CN=COCC1O | false | CC1CCCCCC1C | C1=NCCCCO1 | 131.131 | 31.3246 | -1.2333 | 4 | 2 |
55,048 | 4.16345 | 0.84688 | 0.77905 | 6.3123 | 74.91 | -0.2598 | -0.0376 | 0.2222 | 1,460.3612 | 0.134521 | -418.014139 | -418.004805 | -418.003861 | -418.049351 | 32.771 | CC(=O)C1NC1CC#N | CC(=O)C1NC1CC#N | true | CCCC1CC1C(C)C | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
124,104 | 3.72101 | 1.65824 | 1.18415 | 1.5513 | 62.4 | -0.2394 | -0.0099 | 0.2295 | 952.0952 | 0.105224 | -469.997637 | -469.991261 | -469.990316 | -470.028482 | 24.53 | C1OCC2=NNN=C2O1 | C1OCc2n[nH]nc2O1 | false | C1CCC2CCCC2C1 | C1OCc2n[nH]nc2O1 | 127.103 | 26.6667 | -0.3288 | 4 | 1 |
80,643 | 2.64932 | 1.43783 | 1.15616 | 3.0011 | 82.26 | -0.2424 | -0.0204 | 0.222 | 1,139.2353 | 0.183733 | -387.091818 | -387.083579 | -387.082635 | -387.12496 | 32.169 | CC1C2CC(C2)C1C=O | CC1C2CC(C2)C1C=O | true | CCC1C2CC(C2)C1C | C1CC2CC1C2 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
25,702 | 4.53338 | 0.8173 | 0.70954 | 2.1932 | 86.99 | -0.1946 | 0.0486 | 0.2432 | 1,592.5653 | 0.148024 | -364.829375 | -364.820142 | -364.819198 | -364.865496 | 32.787 | CC#CCC1=CC=CN1 | CC#CCc1ccc[nH]1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 119.167 | 37.9467 | 1.5805 | 0 | 1 |
123,913 | 3.41803 | 1.54855 | 1.10957 | 1.8504 | 77.76 | -0.1904 | 0.0279 | 0.2183 | 1,070.9415 | 0.152864 | -398.157853 | -398.150736 | -398.149792 | -398.189228 | 28.757 | C1CNC2=CNN=C2C1 | c1[nH]nc2c1NCCC2 | false | C1CCC2CCCC2C1 | c1[nH]nc2c1NCCC2 | 123.159 | 35.3984 | 0.7678 | 2 | 2 |
131,821 | 5.69397 | 0.67771 | 0.657 | 4.6803 | 69.87 | -0.2827 | -0.016 | 0.2667 | 1,665.7945 | 0.136756 | -451.298833 | -451.29009 | -451.289146 | -451.334156 | 30.103 | OCCCN1C=NN=N1 | OCCCn1cnnn1 | false | CCCCC1CCCC1 | c1nnn[nH]1 | 128.135 | 29.5198 | -0.9445 | 5 | 1 |
108,859 | 2.64616 | 1.09952 | 0.86597 | 1.3522 | 88.91 | -0.2354 | 0.0219 | 0.2574 | 1,452.7656 | 0.205293 | -388.315684 | -388.305614 | -388.30467 | -388.351147 | 37.669 | CCC1=CC(C)CC1O | CCC1=CC(C)CC1O | true | CCC1CC(C)CC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
43,955 | 3.44846 | 1.48058 | 1.43421 | 3.4459 | 72.89 | -0.2401 | -0.0114 | 0.2287 | 958.5215 | 0.138318 | -417.897505 | -417.890834 | -417.88989 | -417.928374 | 27.59 | O=C1NC23CN(CC2)C13 | O=C1NC23CCN(C2)C13 | false | CC1CC23CCC(C2)C13 | O=C1NC23CCN(C2)C13 | 124.143 | 30.8517 | -1.0571 | 2 | 1 |
108,675 | 1.88969 | 1.32533 | 0.85937 | 1.9689 | 89.91 | -0.2186 | 0.0254 | 0.244 | 1,455.4973 | 0.204875 | -388.308471 | -388.298076 | -388.297132 | -388.345221 | 36.884 | CCC1=C(CC)COC1 | CCC1=C(CC)COC1 | true | CCC1CCCC1CC | C1=CCOC1 | 126.199 | 38.427 | 2.1332 | 1 | 0 |
17,008 | 3.872 | 2.18347 | 1.93095 | 2.8975 | 67.09 | -0.2346 | 0.0728 | 0.3075 | 762.2953 | 0.14487 | -363.806855 | -363.80057 | -363.799625 | -363.836914 | 25.372 | C1CC23COCC12N3 | C1CC23COCC12N3 | true | C1CC23CCC2(C1)C3 | C1CC23COCC12N3 | 111.144 | 28.6507 | -0.1088 | 2 | 1 |
116,492 | 3.26538 | 1.15034 | 0.89645 | 2.439 | 74.39 | -0.2524 | 0.0062 | 0.2586 | 1,287.0603 | 0.159995 | -460.147534 | -460.138994 | -460.13805 | -460.181279 | 31.985 | OCC1OCOCC=C1 | OCC1C=CCOCO1 | false | CCC1CCCCCC1 | C1=CCOCOC1 | 130.143 | 31.9178 | -0.0922 | 3 | 1 |
74,533 | 3.85762 | 1.32128 | 1.2163 | 2.2155 | 80.94 | -0.2211 | 0.0077 | 0.2288 | 1,104.5834 | 0.159396 | -385.8562 | -385.848488 | -385.847543 | -385.887957 | 30.981 | CC1=CC23CCC2(C1)O3 | CC1=CC23CCC2(C1)O3 | true | CC1CC23CCC2(C1)C3 | C1=CC23CCC2(C1)O3 | 122.167 | 34.155 | 1.638 | 1 | 0 |
64,093 | 3.17409 | 1.22231 | 1.11433 | 3.0535 | 80.19 | -0.2271 | 0.0201 | 0.2472 | 1,197.7711 | 0.183535 | -420.419588 | -420.41056 | -420.409616 | -420.45291 | 35.094 | CC1(C)COC(=N)CN1 | CC1(C)COC(=N)CN1 | true | CC1CCC(C)(C)CC1 | N=C1CNCCO1 | 128.175 | 35.7604 | 0.36207 | 3 | 2 |
35,126 | 4.43777 | 0.8346 | 0.82677 | 0.9961 | 86.64 | -0.2333 | 0.0525 | 0.2858 | 1,472.1065 | 0.170107 | -365.93373 | -365.924845 | -365.923901 | -365.967864 | 33.785 | C#CC1CC(C1)N1CC1 | C#CC1CC(N2CC2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(N2CC2)C1 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
42,956 | 2.59241 | 1.87607 | 1.35267 | 3.4079 | 74.7 | -0.2266 | -0.0212 | 0.2054 | 973.7353 | 0.150276 | -401.935981 | -401.92893 | -401.927985 | -401.967461 | 28.326 | O=C1C2NC2C2CCC12 | O=C1C2CCC2C2NC12 | false | CC1C2CCC2C2CC12 | O=C1C2CCC2C2NC12 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
56,643 | 2.35389 | 1.33468 | 0.99168 | 3.231 | 71.95 | -0.2703 | 0.0111 | 0.2814 | 1,208.1261 | 0.145116 | -439.072856 | -439.062998 | -439.062054 | -439.107402 | 36.044 | CC1(CC1O)C(O)C#N | CC1(C(O)C#N)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 127.143 | 30.3506 | -0.35822 | 3 | 2 |
40,375 | 4.05391 | 1.24112 | 1.14231 | 1.9259 | 78.2 | -0.2263 | 0.0668 | 0.2931 | 1,134.3032 | 0.15903 | -385.796985 | -385.789364 | -385.78842 | -385.829356 | 30.608 | C1CC1C12OC1C1CC21 | C1CC1C12OC1C1CC12 | false | C1CC1C12CC1C1CC12 | C1CC1C12OC1C1CC12 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
130,605 | 4.13159 | 1.45862 | 1.09308 | 6.2481 | 72.36 | -0.2385 | -0.0578 | 0.1807 | 1,027.2016 | 0.103422 | -432.875506 | -432.868727 | -432.867783 | -432.907121 | 25.276 | O=C1C=NN2CCC2=N1 | O=c1cnn2c(n1)CC2 | false | CC1CCC2CCC2C1 | O=c1cnn2c(n1)CC2 | 123.115 | 29.996 | -0.8056 | 4 | 0 |
75,142 | 3.23328 | 1.19346 | 1.10262 | 1.7007 | 83.24 | -0.237 | 0.0331 | 0.27 | 1,243.728 | 0.193683 | -404.3851 | -404.37552 | -404.374576 | -404.418816 | 36.463 | CC1=NCC(C)(C)CO1 | CC1=NCC(C)(C)CO1 | true | CC1CCC(C)(C)CC1 | C1=NCCCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
32,335 | 4.57284 | 1.00779 | 0.87571 | 3.9792 | 80.65 | -0.2237 | -0.0583 | 0.1654 | 1,320.8874 | 0.137695 | -418.074363 | -418.066273 | -418.065328 | -418.107456 | 30.275 | CCC1=CNC(=O)C=N1 | CCc1c[nH]c(=O)cn1 | false | CCC1CCC(C)CC1 | O=c1cncc[nH]1 | 124.143 | 34.2357 | 0.3323 | 2 | 1 |
31,851 | 5.13038 | 1.04543 | 0.87376 | 1.5956 | 77.17 | -0.2049 | -0.0295 | 0.1754 | 1,280.3258 | 0.12627 | -434.118478 | -434.110455 | -434.109511 | -434.151158 | 30.158 | COC1=CN=C(N)N=C1 | COc1cnc(N)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 125.131 | 32.9964 | 0.0674 | 4 | 1 |
23,761 | 3.36447 | 2.47075 | 1.42458 | 2.387 | 55.93 | -0.2499 | -0.0499 | 0.2001 | 765.5522 | 0.073641 | -438.740544 | -438.734708 | -438.733764 | -438.770568 | 22.088 | OC1=NC=CN=C1F | Oc1nccnc1F | false | CC1CCCCC1C | c1cnccn1 | 114.079 | 23.6548 | 0.3213 | 3 | 1 |
32,377 | 4.59624 | 0.8955 | 0.78635 | 5.1817 | 81.28 | -0.2449 | -0.0425 | 0.2024 | 1,426.3812 | 0.124984 | -400.79908 | -400.790762 | -400.789817 | -400.832798 | 29.992 | CCC1=COC(=C1)C#N | CCc1coc(C#N)c1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 121.139 | 32.801 | 1.71368 | 2 | 0 |
116,875 | 4.29642 | 0.56198 | 0.51728 | 2.8954 | 79.98 | -0.2648 | 0.0026 | 0.2673 | 2,095.3289 | 0.133939 | -417.956396 | -417.945882 | -417.944938 | -417.994125 | 35.131 | COCC#CC(N)C#N | COCC#CC(N)C#N | true | CCCCCC(C)CC | 124.143 | 33.2404 | -0.51292 | 3 | 1 | |
22,854 | 2.68394 | 1.34928 | 0.91526 | 3.1384 | 86.8 | -0.1812 | 0.0067 | 0.188 | 1,258.6955 | 0.1591 | -419.199131 | -419.189554 | -419.18861 | -419.23382 | 35.566 | CC1=C(N)CCC1=NO | CC1=C(N)CCC1=NO | true | CCC1CCC(C)C1C | N=C1C=CCC1 | 126.159 | 35.3429 | 0.8431 | 3 | 2 |
121,808 | 3.34734 | 0.77997 | 0.7437 | 3.9773 | 84 | -0.2699 | 0.0373 | 0.3072 | 1,653.0199 | 0.191209 | -404.369442 | -404.358288 | -404.357343 | -404.406059 | 39.428 | CCOCC(C)(C)C#N | CCOCC(C)(C)C#N | true | CCCCC(C)(C)CC | 127.187 | 35.887 | 1.57268 | 2 | 0 | |
36,827 | 4.0752 | 0.72406 | 0.67212 | 1.8519 | 89.85 | -0.23 | 0.0408 | 0.2709 | 1,731.833 | 0.170645 | -365.935309 | -365.925988 | -365.925044 | -365.971245 | 33.851 | C(C#CC1CC1)N1CC1 | C(#CC1CC1)CN1CC1 | false | C(CC1CC1)CC1CC1 | C(#CC1CC1)CN1CC1 | 121.183 | 36.94 | 0.7154 | 1 | 0 |
76,066 | 2.24611 | 1.41944 | 1.20143 | 6.0418 | 71.01 | -0.2652 | -0.0479 | 0.2173 | 1,109.2378 | 0.122372 | -437.903953 | -437.895022 | -437.894078 | -437.938027 | 32.176 | CC(=O)C1C(O)C1C#N | CC(=O)C1C(O)C1C#N | true | CCC1C(C)C1C(C)C | C1CC1 | 125.127 | 29.2808 | -0.29412 | 3 | 1 |
120,016 | 2.42598 | 1.18158 | 0.87766 | 3.5059 | 72.59 | -0.2502 | 0.0014 | 0.2515 | 1,366.2017 | 0.157149 | -460.186509 | -460.176828 | -460.175884 | -460.221919 | 33.981 | CCOC1C(C)OC1=O | CCOC1C(=O)OC1C | false | CCCC1C(C)CC1C | O=C1CCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
40,400 | 4.76864 | 1.19061 | 1.14472 | 2.5235 | 64.4 | -0.252 | 0.0264 | 0.2785 | 1,062.5011 | 0.110603 | -457.628954 | -457.62181 | -457.620866 | -457.661017 | 27.309 | C1OC1C12OC1C1OC21 | C1OC1C12OC1C1OC12 | false | C1CC1C12CC1C1CC12 | C1OC1C12OC1C1OC12 | 126.111 | 26.005 | -0.6962 | 3 | 0 |
13,386 | 5.7289 | 1.08275 | 0.96461 | 0.8869 | 77.02 | -0.2371 | 0.0277 | 0.2647 | 1,256.9452 | 0.177026 | -349.013268 | -349.004802 | -349.003858 | -349.047023 | 30.901 | CCOC1CC=CC1 | CCOC1CC=CC1 | true | CCCC1CCCC1 | C1=CCCC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
25,828 | 4.23726 | 1.137 | 0.89723 | 3.6052 | 69.86 | -0.2132 | -0.0289 | 0.1843 | 1,208.5336 | 0.101739 | -470.070131 | -470.06162 | -470.060676 | -470.103887 | 30.437 | NC(=O)C1=NC=C(N)O1 | NC(=O)c1ncc(N)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 127.103 | 29.4333 | -0.6443 | 4 | 2 |
6,757 | 6.36195 | 0.6473 | 0.6093 | 0.8631 | 73.85 | -0.2516 | 0.0407 | 0.2923 | 1,807.4217 | 0.150994 | -384.905817 | -384.895623 | -384.894678 | -384.942643 | 34.701 | CC(O)C#CCCO | CC(O)C#CCCO | true | CCCCCC(C)C | 114.144 | 31.1596 | -0.247 | 2 | 2 | |
56,609 | 2.02175 | 1.37152 | 0.86609 | 2.0504 | 81.2 | -0.2538 | -0.0389 | 0.2149 | 1,304.859 | 0.130724 | -384.62727 | -384.616948 | -384.616004 | -384.66321 | 36.526 | CC(C#C)C(C=O)C#C | C#CC(C)C(C#C)C=O | false | CCC(C)C(CC)CC | 120.151 | 36.384 | 0.704 | 1 | 0 | |
85,787 | 2.46484 | 1.27412 | 1.14359 | 1.9432 | 75.41 | -0.2438 | -0.0349 | 0.2089 | 1,157.2991 | 0.132104 | -421.794621 | -421.784857 | -421.783913 | -421.829236 | 35.226 | CC1(CC(O)C1=O)C#C | C#CC1(C)CC(O)C1=O | false | CCC1(C)CC(C)C1C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
115,293 | 2.70702 | 1.19655 | 0.87639 | 1.0852 | 90.57 | -0.2212 | 0.0326 | 0.2538 | 1,407.8924 | 0.204256 | -388.309635 | -388.299241 | -388.298297 | -388.34516 | 37.754 | COC1CCC(C)=C1C | COC1CCC(C)=C1C | true | CCC1CCC(C)C1C | C1=CCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
28,988 | 3.08149 | 1.49695 | 1.00751 | 0.7816 | 86.01 | -0.2204 | -0.0302 | 0.1901 | 1,108.2315 | 0.113658 | -383.534806 | -383.527309 | -383.526365 | -383.566526 | 29.666 | OC1=CC=CC=C1C#C | C#Cc1ccccc1O | false | CCC1CCCCC1C | c1ccccc1 | 118.135 | 36.0418 | 1.3735 | 1 | 1 |
52,822 | 2.43871 | 1.00905 | 0.98791 | 2.6096 | 85.92 | -0.2273 | -0.0216 | 0.2057 | 1,387.772 | 0.156005 | -385.881841 | -385.871525 | -385.870581 | -385.919331 | 35.86 | CC#CC1(C)CCC1=O | CC#CC1(C)CCC1=O | true | CCCC1(C)CCC1C | O=C1CCC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
60,916 | 3.9078 | 1.1089 | 0.87803 | 3.4649 | 73.67 | -0.2416 | -0.0071 | 0.2345 | 1,280.4089 | 0.136863 | -455.190783 | -455.181917 | -455.180973 | -455.22567 | 30.358 | CN(C=O)C1=NCCO1 | CN(C=O)C1=NCCO1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 128.131 | 32.081 | -0.5392 | 3 | 0 |
71,929 | 2.74004 | 1.90012 | 1.44943 | 0.1626 | 86.24 | -0.2269 | 0.0224 | 0.2494 | 991.1293 | 0.184873 | -349.945557 | -349.938278 | -349.937334 | -349.976609 | 30.85 | CC12CC3CC(C=C1)C23 | CC12C=CC3CC(C1)C32 | false | CC12CCC3CC(C1)C32 | C1=CC2CC3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
78,723 | 4.53827 | 1.18054 | 1.05824 | 4.9976 | 77.91 | -0.2675 | 0.0011 | 0.2687 | 1,143.3898 | 0.137156 | -380.829846 | -380.82231 | -380.821366 | -380.861698 | 29.192 | CC1C2N3C1CC23C#N | CC1C2CC3(C#N)C1N23 | false | CCC12CC3C(C)C1C32 | C1C2CC3C1N23 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
54,318 | 2.69081 | 1.45087 | 1.05338 | 4.3579 | 68.77 | -0.2517 | 0.0125 | 0.2642 | 1,118.6599 | 0.13581 | -455.12461 | -455.115824 | -455.11488 | -455.15835 | 32.293 | NC(=O)C1(CN1)C1CO1 | NC(=O)C1(C2CO2)CN1 | false | CC(C)C1(C2CC2)CC1 | C1NC1C1CO1 | 128.131 | 29.6681 | -1.7875 | 3 | 2 |
90,816 | 3.59223 | 1.63554 | 1.44544 | 1.6652 | 80.1 | -0.2287 | 0.078 | 0.3067 | 975.9309 | 0.173931 | -365.963326 | -365.956498 | -365.955553 | -365.99433 | 28.642 | CC1CC2C3C4C2C1N34 | CC1CC2C3C1N1C2C31 | false | CC1CC2C3C1C1C2C31 | C1CC2C3C1C1C3N21 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
43,705 | 4.44329 | 1.14859 | 1.03516 | 2.877 | 80.12 | -0.2391 | -0.02 | 0.219 | 1,174.424 | 0.159307 | -385.845758 | -385.838289 | -385.837345 | -385.878337 | 30.039 | O=C1CC2(C1)C1CC2C1 | O=C1CC2(C1)C1CC2C1 | true | CC1CC2(C1)C1CC2C1 | O=C1CC2(C1)C1CC2C1 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
34,154 | 2.86622 | 1.69128 | 1.37076 | 5.5368 | 69.66 | -0.2427 | -0.0073 | 0.2354 | 940.8365 | 0.114541 | -416.741688 | -416.735016 | -416.734072 | -416.772788 | 26.437 | N#CC12OC3C1CNC23 | N#CC12OC3C1CNC32 | false | CCC12CC3C1CCC32 | C1NC2C3OC2C13 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
22,131 | 3.94474 | 0.87336 | 0.85053 | 1.4238 | 80.16 | -0.2415 | 0.0075 | 0.2489 | 1,442.3992 | 0.167542 | -440.226244 | -440.216339 | -440.215395 | -440.261088 | 36.742 | COC1(C)CC(C1)=NO | COC1(C)CC(=NO)C1 | false | CCC1CC(C)(CC)C1 | N=C1CCC1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
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