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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
49,609 | 3.03162 | 1.60128 | 1.12958 | 6.2591 | 68.17 | -0.2502 | -0.0093 | 0.2408 | 1,032.0588 | 0.113605 | -453.964526 | -453.957083 | -453.956138 | -453.996936 | 27.626 | N=CN1C2CC2OC1=O | N=CN1C(=O)OC2CC21 | false | CCC1C(C)CC2CC21 | O=C1NC2CC2O1 | 126.115 | 29.2967 | 0.18657 | 3 | 1 |
55,753 | 3.90951 | 1.11553 | 1.02653 | 5.993 | 72.75 | -0.2528 | 0.0257 | 0.2785 | 1,184.2361 | 0.149098 | -439.059398 | -439.051822 | -439.050878 | -439.091897 | 29.487 | [O-]C(=O)CC12CC(C1)[NH2+]2 | O=C([O-])CC12CC(C1)[NH2+]2 | false | CC(C)CC12CC(C1)C2 | C1C2CC1[NH2+]2 | 127.143 | 27.3024 | -2.3954 | 2 | 1 |
40,191 | 2.84576 | 1.50679 | 1.21573 | 0.1506 | 88.47 | -0.2573 | 0.0789 | 0.3362 | 1,134.5129 | 0.208523 | -351.15057 | -351.14263 | -351.141686 | -351.183053 | 32.609 | C1CC11CCC2CCC12 | C1CC2C1CCC21CC1 | false | C1CC2C1CCC21CC1 | C1CC2C1CCC21CC1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
6,005 | 2.66293 | 1.90215 | 1.4616 | 0.666 | 65.23 | -0.265 | 0.013 | 0.278 | 912.1952 | 0.128971 | -379.980747 | -379.971656 | -379.970711 | -380.014411 | 32.649 | CC(C)(C#N)C(N)=O | CC(C)(C#N)C(N)=O | true | CCC(C)(C)C(C)C | 112.132 | 28.5884 | 0.02148 | 2 | 1 | |
115,011 | 2.30371 | 1.46861 | 0.99122 | 1.9066 | 84.12 | -0.239 | 0.012 | 0.251 | 1,253.3005 | 0.182602 | -387.088043 | -387.079301 | -387.078356 | -387.121622 | 33.626 | CCC1CC=CC11CO1 | CCC1CC=CC12CO2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
128,997 | 4.08593 | 1.76241 | 1.2313 | 1.4259 | 73.02 | -0.2559 | -0.0699 | 0.186 | 907.6373 | 0.094686 | -411.844897 | -411.839178 | -411.838234 | -411.87488 | 22.86 | N1N=CC2=C1N=CC=N2 | c1cnc2[nH]ncc2n1 | false | C1CCC2CCCC2C1 | c1cnc2[nH]ncc2n1 | 120.115 | 31.6837 | 0.3529 | 3 | 1 |
30,164 | 3.75393 | 1.33256 | 1.11419 | 1.9655 | 82.54 | -0.1632 | 0.0502 | 0.2133 | 1,129.4401 | 0.16279 | -382.100599 | -382.092821 | -382.091877 | -382.13269 | 31.022 | CC1CC2=C(N1)C=CN2 | CC1Cc2[nH]ccc2N1 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)CCN2 | 122.171 | 37.5814 | 1.3712 | 1 | 2 |
56,812 | 2.21993 | 1.24838 | 0.9302 | 4.1319 | 86.4 | -0.2772 | 0.0378 | 0.3151 | 1,353.075 | 0.192847 | -367.22596 | -367.21546 | -367.214516 | -367.261514 | 38.126 | CC(C#N)C1C(C)C1C | CC(C#N)C1C(C)C1C | true | CCC(C)C1C(C)C1C | C1CC1 | 123.199 | 36.595 | 2.04808 | 1 | 0 |
101,147 | 3.6522 | 0.99004 | 0.83601 | 3.0184 | 77.09 | -0.2538 | 0.02 | 0.2738 | 1,428.9901 | 0.170941 | -440.309475 | -440.299919 | -440.298975 | -440.344762 | 34.009 | CCC(O)C1=NCCO1 | CCC(O)C1=NCCO1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
1,956 | 7.45043 | 1.39811 | 1.34015 | 3.0097 | 65.49 | -0.245 | -0.0211 | 0.2238 | 930.7486 | 0.147503 | -309.722373 | -309.714878 | -309.713934 | -309.754416 | 26.943 | CC1CC(C1)C=O | CC1CC(C=O)C1 | false | CCC1CC(C)C1 | C1CCC1 | 98.145 | 27.952 | 1.2314 | 1 | 0 |
115,865 | 2.47522 | 1.40877 | 1.07299 | 2.6931 | 77.96 | -0.2466 | 0.0838 | 0.3305 | 1,198.306 | 0.183075 | -424.221611 | -424.212772 | -424.211828 | -424.254852 | 34.165 | CC12CC1COC2CO | CC12CC1COC2CO | true | CCC1CCC2CC12C | C1OCC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
112,269 | 2.68379 | 1.11952 | 0.86306 | 3.791 | 71.74 | -0.2754 | 0.0025 | 0.2779 | 1,364.2432 | 0.158532 | -460.191663 | -460.182269 | -460.181325 | -460.226397 | 33.739 | CCC1OC(=O)C1CO | CCC1OC(=O)C1CO | true | CCC1CC(C)C1CC | O=C1CCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
65,022 | 2.10851 | 1.39818 | 1.06377 | 1.4257 | 68.66 | -0.2566 | -0.0453 | 0.2112 | 1,172.554 | 0.131164 | -458.95524 | -458.945555 | -458.94461 | -458.990973 | 33.429 | CC1(CO1)C(C=O)C=O | CC1(C(C=O)C=O)CO1 | false | CCC(CC)C1(C)CC1 | C1CO1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
55,891 | 2.99916 | 1.00902 | 0.80176 | 2.9956 | 76.92 | -0.2364 | 0.0356 | 0.272 | 1,394.3316 | 0.134958 | -417.998693 | -417.989322 | -417.988378 | -418.033889 | 34.687 | NC(=O)NC1CC1C#C | C#CC1CC1NC(N)=O | false | CCC1CC1CC(C)C | C1CC1 | 124.143 | 33.4471 | -0.3236 | 1 | 2 |
16,482 | 3.03621 | 2.74662 | 1.76163 | 3.9784 | 57.47 | -0.2209 | 0.0006 | 0.2215 | 723.9204 | 0.095474 | -398.525247 | -398.518878 | -398.517933 | -398.555511 | 24.681 | OC12C3NC(C13)C2=O | O=C1C2NC3C2C13O | false | CC1C2CC3C2C13C | O=C1C2NC3C1C23 | 111.1 | 24.1585 | -1.7296 | 3 | 2 |
103,838 | 2.45561 | 1.02237 | 0.96776 | 1.1141 | 90.03 | -0.2438 | 0.0867 | 0.3304 | 1,468.1664 | 0.225701 | -389.481537 | -389.47028 | -389.469336 | -389.517583 | 41.621 | COC1(C)CC1C(C)C | COC1(C)CC1C(C)C | true | CCC1(C)CC1C(C)C | C1CC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
86,193 | 2.3071 | 1.37303 | 1.12927 | 2.6194 | 80.79 | -0.2494 | 0.0657 | 0.315 | 1,216.7542 | 0.205292 | -425.43852 | -425.428479 | -425.427535 | -425.472797 | 38.56 | CC1C(O)CC(O)C1C | CC1C(O)CC(O)C1C | true | CC1CC(C)C(C)C1C | C1CCCC1 | 130.187 | 34.9586 | 0.3841 | 2 | 2 |
3,724 | 7.04001 | 1.88386 | 1.66555 | 0.5055 | 58.34 | -0.2583 | -0.0005 | 0.2579 | 759.1156 | 0.116027 | -320.770681 | -320.764186 | -320.763242 | -320.801981 | 22.862 | CCC1=NNN=C1 | CCc1cn[nH]n1 | false | CCC1CCCC1 | c1cn[nH]n1 | 97.121 | 25.7607 | 0.3671 | 2 | 1 |
5,990 | 3.82944 | 0.98058 | 0.96087 | 1.299 | 81.61 | -0.2633 | 0.0717 | 0.335 | 1,382.0187 | 0.220618 | -351.415036 | -351.40412 | -351.403175 | -351.450514 | 39.693 | CCCC(C)(C)CO | CCCC(C)(C)CO | true | CCCC(C)(C)CC | 116.204 | 35.7748 | 1.805 | 1 | 1 | |
115,815 | 4.3726 | 0.91066 | 0.8331 | 1.2691 | 86.48 | -0.2447 | 0.0884 | 0.3331 | 1,494.8494 | 0.206151 | -388.291646 | -388.282347 | -388.281403 | -388.326652 | 35.278 | CCC1CC2(CC2)CO1 | CCC1CC2(CC2)CO1 | true | CCC1CCC2(CC2)C1 | C1CC2(CC2)CO1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
46,234 | 2.71249 | 1.38487 | 1.11744 | 5.1621 | 72.24 | -0.2546 | -0.0474 | 0.2072 | 1,090.9173 | 0.112124 | -416.793681 | -416.78558 | -416.784636 | -416.826841 | 29.591 | O=C1CNC11CC1C#N | N#CC1CC12NCC2=O | false | CCC1CC12CCC2C | O=C1CNC12CC2 | 122.127 | 29.4607 | -0.55902 | 3 | 1 |
30,059 | 3.01057 | 1.35667 | 1.01596 | 3.5927 | 83.46 | -0.2016 | 0.0342 | 0.2357 | 1,202.6612 | 0.160992 | -382.099115 | -382.090486 | -382.089542 | -382.134361 | 31.337 | CN1C=CN=C1C1CC1 | Cn1ccnc1C1CC1 | false | CC1CCCC1C1CC1 | c1c[nH]c(C2CC2)n1 | 122.171 | 35.183 | 1.2975 | 2 | 0 |
100,324 | 2.11683 | 1.36236 | 1.05875 | 3.006 | 70.73 | -0.2331 | 0.0574 | 0.2904 | 1,217.0392 | 0.169611 | -477.376939 | -477.366801 | -477.365857 | -477.411763 | 37.296 | OCC(O)(CO)C1CN1 | OCC(O)(CO)C1CN1 | true | CCC(C)(CC)C1CC1 | C1CN1 | 133.147 | 30.9121 | -2.3261 | 4 | 4 |
47,984 | 7.1095 | 0.66016 | 0.60867 | 4.5033 | 80.81 | -0.2615 | -0.0924 | 0.1691 | 1,720.7015 | 0.100359 | -436.669148 | -436.660571 | -436.659627 | -436.705038 | 28.159 | O=CC#CC1=NCCO1 | O=CC#CC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 123.111 | 32.094 | -0.3826 | 3 | 0 |
14,926 | 4.58126 | 1.48356 | 1.19514 | 4.6847 | 65.96 | -0.2337 | 0.0136 | 0.2473 | 975.0661 | 0.133023 | -379.921873 | -379.914781 | -379.913837 | -379.953206 | 26.765 | N#CC1CNCCO1 | N#CC1CNCCO1 | true | CCC1CCCCC1 | C1COCCN1 | 112.132 | 28.2227 | -0.50162 | 3 | 1 |
116,919 | 5.17039 | 0.54372 | 0.51416 | 1.59 | 95.09 | -0.218 | 0.0409 | 0.2589 | 2,231.4683 | 0.192347 | -367.161854 | -367.151149 | -367.150205 | -367.199457 | 37.802 | CCCC#CC1CN1C | CCCC#CC1CN1C | true | CCCCCC1CC1C | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
73,236 | 2.28539 | 1.93385 | 1.42178 | 1.2925 | 68.74 | -0.2462 | 0.0134 | 0.2596 | 960.6793 | 0.137954 | -455.134959 | -455.127273 | -455.126329 | -455.16711 | 29.615 | NC12COC1COC2=N | N=C1OCC2OCC12N | false | CC1CCC2CCC12C | N=C1OCC2OCC12 | 128.131 | 30.3371 | -0.90983 | 4 | 2 |
132,545 | 3.13722 | 1.39389 | 0.97089 | 2.5646 | 64.26 | -0.2627 | -0.0587 | 0.2041 | 1,102.3426 | 0.088236 | -502.054166 | -502.046792 | -502.045848 | -502.08646 | 26.877 | CC1=CN=C(F)C(F)=N1 | Cc1cnc(F)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 130.097 | 26.685 | 1.06322 | 2 | 0 |
130,840 | 2.36046 | 1.57134 | 0.94336 | 2.4078 | 71.08 | -0.2876 | -0.0986 | 0.189 | 1,112.641 | 0.079736 | -431.715141 | -431.707907 | -431.706963 | -431.747382 | 25.632 | O=CC1=C(C=NN1)C#N | N#Cc1cn[nH]c1C=O | false | CCC1CCCC1CC | c1cn[nH]c1 | 121.099 | 28.6902 | 0.09388 | 3 | 1 |
61,988 | 3.74671 | 0.76346 | 0.66735 | 1.8282 | 83.36 | -0.2621 | 0.0306 | 0.2927 | 1,701.5257 | 0.167719 | -403.132252 | -403.121532 | -403.120588 | -403.168961 | 37.929 | CC(COC(C)=N)C#C | C#CC(C)COC(C)=N | false | CCC(C)CCC(C)C | 125.171 | 37.3497 | 1.26947 | 2 | 1 | |
86,433 | 1.87341 | 1.64312 | 0.9316 | 1.813 | 85.01 | -0.2375 | 0.0326 | 0.2701 | 1,333.6288 | 0.193614 | -404.392875 | -404.383224 | -404.38228 | -404.427062 | 36.327 | CC1CC(C)N=C(C)O1 | CC1=NC(C)CC(C)O1 | false | CC1CC(C)CC(C)C1 | C1=NCCCO1 | 127.187 | 37.735 | 1.6021 | 2 | 0 |
99,590 | 2.26529 | 1.20209 | 0.82639 | 4.8805 | 73.75 | -0.2647 | -0.0422 | 0.2225 | 1,370.1077 | 0.14371 | -439.091295 | -439.080758 | -439.079814 | -439.12801 | 35.521 | COC(C#N)C(C)C=O | COC(C#N)C(C)C=O | true | CCC(C)C(CC)CC | 127.143 | 31.638 | 0.35998 | 3 | 0 | |
3,370 | 4.14135 | 2.75608 | 2.68383 | 0.6726 | 60.18 | -0.2211 | 0.0921 | 0.3133 | 624.0958 | 0.13835 | -325.743746 | -325.737463 | -325.736519 | -325.773566 | 23.779 | CN1C2COCC12 | CN1C2COCC21 | false | CC1C2CCCC12 | C1OCC2NC12 | 99.133 | 26.158 | -0.3008 | 2 | 0 |
103,979 | 2.55062 | 1.32055 | 1.2201 | 1.1492 | 78.06 | -0.2452 | 0.0735 | 0.3187 | 1,153.7302 | 0.180751 | -424.189709 | -424.18015 | -424.179205 | -424.223261 | 36.946 | CC1(CO)CC2CC12O | CC1(CO)CC2CC21O | false | CCC1(C)CC2CC21C | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
4,661 | 6.93915 | 1.22233 | 1.04604 | 5.0659 | 72.32 | -0.217 | -0.0268 | 0.1902 | 1,079.9824 | 0.119663 | -362.723917 | -362.716385 | -362.71544 | -362.755876 | 27.232 | CC1=CC(C=O)=CN1 | Cc1cc(C=O)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 109.128 | 30.9172 | 1.13562 | 1 | 1 |
118,900 | 3.06125 | 0.99224 | 0.93428 | 1.987 | 82.05 | -0.2439 | 0.0285 | 0.2724 | 1,407.078 | 0.19385 | -404.380532 | -404.37086 | -404.369916 | -404.415653 | 35.678 | CCCC1(C)CN=CO1 | CCCC1(C)CN=CO1 | true | CCCC1(C)CCCC1 | C1=NCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
88,002 | 2.82468 | 1.3031 | 1.14113 | 1.5766 | 83.41 | -0.2188 | 0.0756 | 0.2944 | 1,199.8213 | 0.181172 | -387.04199 | -387.033022 | -387.032078 | -387.075647 | 34.372 | CC1CC11OCC11CC1 | CC1CC12OCC21CC1 | false | CC1CC12CCC21CC1 | C1CC12COC21CC1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
132,666 | 3.18477 | 1.30951 | 0.92796 | 0.675 | 68.15 | -0.2116 | -0.0018 | 0.2098 | 1,139.1226 | 0.101008 | -481.855155 | -481.84775 | -481.846805 | -481.886749 | 29.216 | OC1=CC=C(F)C(O)=C1 | Oc1ccc(F)c(O)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 128.102 | 29.7296 | 1.2369 | 2 | 2 |
124,013 | 3.76179 | 1.63834 | 1.15326 | 5.5665 | 71.51 | -0.2227 | -0.0477 | 0.175 | 974.6955 | 0.103964 | -432.8377 | -432.831158 | -432.830214 | -432.868753 | 25.384 | C1NC2=NON=C2C=C1 | C1=Cc2nonc2NC1 | false | C1CCC2CCCC2C1 | C1=Cc2nonc2NC1 | 123.115 | 31.8217 | 0.5083 | 4 | 1 |
13,874 | 3.96185 | 1.53564 | 1.18807 | 1.86 | 71.23 | -0.245 | 0.0262 | 0.2712 | 1,039.0115 | 0.16593 | -365.088405 | -365.080141 | -365.079197 | -365.121381 | 30.297 | CC(C)C1CN=CO1 | CC(C)C1CN=CO1 | true | CC(C)C1CCCC1 | C1=NCCO1 | 113.16 | 33.07 | 1.0695 | 2 | 0 |
72,652 | 1.94372 | 1.92273 | 1.62027 | 1.2983 | 77.08 | -0.2485 | 0.0811 | 0.3296 | 1,017.7783 | 0.181894 | -424.234062 | -424.225395 | -424.224451 | -424.266894 | 34.06 | CC12CCC1(C)OCO2 | CC12CCC1(C)OCO2 | true | CC12CCCC1(C)CC2 | C1OC2CCC2O1 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
94,115 | 4.75464 | 0.82038 | 0.75343 | 3.884 | 73.21 | -0.2496 | -0.0205 | 0.2291 | 1,519.3971 | 0.157206 | -460.17822 | -460.168787 | -460.167842 | -460.214128 | 32.808 | CC1COC(CC=O)O1 | CC1COC(CC=O)O1 | true | CCCC1CCC(C)C1 | C1COCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
78,407 | 2.6944 | 1.8116 | 1.4884 | 2.4484 | 72.63 | -0.2422 | 0.0027 | 0.2449 | 936.5214 | 0.136556 | -417.930876 | -417.923355 | -417.922411 | -417.962941 | 29.124 | CC1C2C3OC(=N)C3N12 | CC1C2C3OC(=N)C3N12 | true | CC1CC2C1C1C(C)C21 | N=C1OC2C3CN3C12 | 124.143 | 31.4767 | -0.18263 | 3 | 1 |
49,650 | 4.42869 | 1.24237 | 1.19398 | 3.3861 | 72.42 | -0.2368 | -0.0256 | 0.2112 | 1,054.8713 | 0.137123 | -421.786183 | -421.779367 | -421.778423 | -421.817848 | 26.928 | O=CC1C2OC3CC2C13 | O=CC1C2OC3CC2C31 | false | CCC1C2CC3CC2C31 | C1C2OC3CC2C13 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
93,264 | 2.29061 | 1.67623 | 1.23237 | 3.961 | 67.29 | -0.2469 | 0.0098 | 0.2567 | 1,051.5664 | 0.147296 | -476.256758 | -476.247585 | -476.246641 | -476.290191 | 34.185 | CC1(N)C(O)COC1=O | CC1(N)C(=O)OCC1O | false | CC1CCC(C)C1(C)C | O=C1CCCO1 | 131.131 | 29.5582 | -1.3785 | 4 | 2 |
21,650 | 5.8832 | 1.64613 | 1.28812 | 5.5935 | 60.74 | -0.2265 | -0.079 | 0.1475 | 858.1016 | 0.08634 | -410.868578 | -410.862088 | -410.861144 | -410.89925 | 24.382 | NC1=NNC(=O)N=C1 | Nc1cnc(=O)[nH]n1 | false | CC1CCC(C)CC1 | O=c1nccn[nH]1 | 112.092 | 27.0651 | -1.2529 | 4 | 2 |
59,201 | 2.8655 | 1.07922 | 1.04041 | 3.2965 | 75.95 | -0.2363 | 0.0688 | 0.3051 | 1,274.1476 | 0.170283 | -440.203606 | -440.194565 | -440.193621 | -440.237343 | 34.608 | CC(O)C1C2NC1C2O | CC(O)C1C2NC1C2O | true | CC(C)C1C2CC1C2C | C1C2CC1N2 | 129.159 | 31.8893 | -1.3017 | 3 | 3 |
5,792 | 6.27202 | 1.42995 | 1.25676 | 3.3206 | 63.56 | -0.2212 | 0.0257 | 0.2469 | 928.3096 | 0.109411 | -378.732762 | -378.726225 | -378.72528 | -378.763967 | 24.154 | C1OC1C1=CNC=N1 | c1nc(C2CO2)c[nH]1 | false | C1CCC(C2CC2)C1 | c1nc(C2CO2)c[nH]1 | 110.116 | 27.2807 | 0.481 | 2 | 1 |
9,827 | 3.847 | 1.42905 | 1.15549 | 2.2916 | 68.99 | -0.237 | -0.0111 | 0.226 | 1,076.0795 | 0.151111 | -384.950336 | -384.941381 | -384.940436 | -384.984102 | 32.692 | CCC(=O)C1(O)CC1 | CCC(=O)C1(O)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 114.144 | 29.4818 | 0.4904 | 2 | 1 |
52,120 | 3.85341 | 0.94789 | 0.89443 | 2.7972 | 76.9 | -0.2401 | 0.03 | 0.2701 | 1,350.0008 | 0.160274 | -419.187311 | -419.178691 | -419.177747 | -419.22187 | 31.704 | O=CNCC12CN1CC2 | O=CNCC12CCN1C2 | false | CCCCC12CCC1C2 | C1CN2CC12 | 126.159 | 32.9877 | -0.8095 | 2 | 1 |
72,626 | 2.55144 | 1.48978 | 1.21965 | 2.9762 | 74.96 | -0.2397 | 0.0145 | 0.2542 | 1,066.6074 | 0.134916 | -417.978342 | -417.969509 | -417.968565 | -418.011512 | 32.91 | CC12NCC1(O)C2C#N | CC12NCC1(O)C2C#N | true | CCC1C2(C)CCC12C | C1NC2CC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
107,069 | 3.79473 | 1.06728 | 0.9487 | 2.9319 | 74.17 | -0.2465 | 0.0624 | 0.3089 | 1,271.7117 | 0.172094 | -440.26566 | -440.256849 | -440.255905 | -440.299284 | 33.73 | OCC12CCC(O)C1N2 | OCC12CCC(O)C1N2 | true | CCC12CCC(C)C1C2 | C1CC2NC2C1 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
74,646 | 2.9145 | 1.7654 | 1.26499 | 2.0133 | 79.95 | -0.2204 | 0.0029 | 0.2233 | 1,025.7332 | 0.158196 | -385.825244 | -385.817367 | -385.816423 | -385.857044 | 31.675 | CC1=CC2C3OC2C13C | CC1=CC2C3OC2C13C | true | CC1CC2C3CC2C13C | C1=CC2C3OC2C13 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
13,316 | 5.33623 | 1.20912 | 1.04161 | 5.3288 | 68.59 | -0.2671 | 0.0345 | 0.3016 | 1,110.53 | 0.143647 | -363.88757 | -363.879753 | -363.878809 | -363.921573 | 27.678 | N#CCC1CCCO1 | N#CCC1CCCO1 | true | CCCC1CCCC1 | C1CCOC1 | 111.144 | 29.204 | 1.07908 | 2 | 0 |
124,713 | 4.85558 | 1.04082 | 0.86161 | 6.8891 | 78.15 | -0.2186 | -0.0365 | 0.1821 | 1,262.4782 | 0.111622 | -450.123714 | -450.114926 | -450.113982 | -450.158587 | 30.828 | CC(N)=NC1=CN=NO1 | CC(N)=Nc1cnno1 | false | CC(C)CC1CCCC1 | c1conn1 | 126.119 | 31.2544 | 0.0782 | 4 | 1 |
41,415 | 3.41119 | 1.9065 | 1.5592 | 2.5996 | 73.78 | -0.2106 | 0.0754 | 0.286 | 885.4978 | 0.15028 | -401.868685 | -401.862396 | -401.861451 | -401.898948 | 26.807 | C1CC23COC4C(C24)N13 | C1CC23COC4C(C42)N13 | false | C1CC23CCC2C2C1C23 | C1CC23COC4C(C42)N13 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
122,555 | 5.13512 | 0.70347 | 0.67955 | 1.7379 | 83.1 | -0.2321 | 0.0754 | 0.3075 | 1,756.2536 | 0.193715 | -404.29484 | -404.28539 | -404.284446 | -404.330157 | 34.582 | CCCOC1CN2CC12 | CCCOC1CN2CC12 | true | CCCCC1CC2CC12 | C1CN2CC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
8,385 | 4.87475 | 1.20378 | 1.11631 | 2.1033 | 72.14 | -0.2375 | 0.0743 | 0.3118 | 1,121.5121 | 0.164761 | -365.025345 | -365.016988 | -365.016044 | -365.05808 | 31.719 | CC1NC11CC(O)C1 | CC1NC12CC(O)C2 | false | CC1CC2(C1)CC2C | C1CC2(C1)CN2 | 113.16 | 30.5695 | -0.1284 | 2 | 2 |
571 | 10.85908 | 1.95333 | 1.7863 | 0.6877 | 58.69 | -0.2584 | 0.0556 | 0.314 | 694.8847 | 0.118801 | -233.249538 | -233.243054 | -233.24211 | -233.279588 | 23.656 | C#CCC1CC1 | C#CCC1CC1 | true | CCCC1CC1 | C1CC1 | 80.13 | 26.174 | 1.4197 | 0 | 0 |
46,953 | 2.92781 | 1.88026 | 1.44519 | 3.9411 | 67.62 | -0.2559 | -0.0018 | 0.2541 | 903.6278 | 0.127093 | -437.878927 | -437.872373 | -437.871429 | -437.909881 | 26.032 | O=C1OCC2CC3C1N23 | O=C1OCC2CC3C1N23 | true | CC1CCC2CC3C1C23 | O=C1OCC2CC3C1N23 | 125.127 | 28.779 | -0.6317 | 3 | 0 |
28,974 | 2.99988 | 1.51208 | 1.00593 | 4.1713 | 83.94 | -0.2205 | -0.0409 | 0.1796 | 1,103.7303 | 0.115662 | -379.762421 | -379.754917 | -379.753973 | -379.79419 | 29.205 | NC1=CC=CC=C1C#N | N#Cc1ccccc1N | false | CCC1CCCCC1C | c1ccccc1 | 118.139 | 35.5694 | 1.14048 | 2 | 1 |
9,185 | 7.75396 | 0.81301 | 0.75125 | 3.4835 | 72.37 | -0.2471 | 0.0281 | 0.2752 | 1,474.9232 | 0.139873 | -363.866226 | -363.856551 | -363.855606 | -363.902099 | 32.913 | CNC(=O)CCC#C | C#CCCC(=O)NC | false | CCCCC(C)CC | 111.144 | 32.1337 | 0.1458 | 1 | 1 | |
82,957 | 2.50937 | 1.62092 | 1.55045 | 1.1217 | 77.72 | -0.2135 | 0.0861 | 0.2997 | 1,001.9843 | 0.172734 | -403.109087 | -403.101275 | -403.100331 | -403.141077 | 31.039 | CC1C2CC3OC3CN12 | CC1C2CC3OC3CN12 | true | CC1C2CC3CC3CC12 | C1C2OC2CN2CC12 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
36,686 | 4.93394 | 0.7447 | 0.71206 | 2.168 | 81.2 | -0.2527 | 0.0563 | 0.309 | 1,592.1782 | 0.15769 | -385.815696 | -385.80687 | -385.805926 | -385.849927 | 33.071 | C#CCCC1CC2OC12 | C#CCCC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
89,263 | 2.50066 | 1.82549 | 1.35069 | 1.4887 | 78.55 | -0.2001 | 0.0639 | 0.2641 | 1,030.4691 | 0.170019 | -403.072119 | -403.063822 | -403.062878 | -403.104402 | 32.554 | CN1CC2(C)C3OC3C12 | CN1CC2(C)C3OC3C12 | true | CC1CC2(C)C3CC3C12 | C1NC2C1C1OC21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
114,599 | 2.28899 | 1.31737 | 0.98415 | 2.7947 | 80.39 | -0.2455 | -0.032 | 0.2135 | 1,277.2017 | 0.170059 | -403.118632 | -403.109584 | -403.10864 | -403.152728 | 33.468 | CCC1CN2CC12C=O | CCC1CN2CC12C=O | true | CCC1CC2CC12CC | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
66,940 | 2.51428 | 1.92633 | 1.38577 | 1.7081 | 78.89 | -0.242 | 0.098 | 0.34 | 990.9121 | 0.159144 | -385.818038 | -385.810413 | -385.809468 | -385.849687 | 30.69 | CC12C3CC(C13)C21CO1 | CC12C3CC(C31)C21CO1 | false | CC12C3CC(C31)C21CC1 | C1C2C3C1C1(CO1)C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
8,481 | 2.83899 | 1.94326 | 1.55464 | 1.9113 | 68.21 | -0.2454 | 0.0748 | 0.3203 | 899.5276 | 0.152157 | -384.908644 | -384.900268 | -384.899324 | -384.940819 | 32.075 | CC12CC1(O)CC2O | CC12CC1(O)CC2O | true | CC1CC2(C)CC12C | C1CC2CC12 | 114.144 | 28.2976 | -0.1079 | 2 | 2 |
54,742 | 2.77012 | 1.36385 | 1.27459 | 4.7148 | 69.14 | -0.2436 | -0.0351 | 0.2085 | 1,060.5414 | 0.12321 | -437.89343 | -437.885127 | -437.884183 | -437.927401 | 30.195 | CC(=O)C1C2NC(=O)C12 | CC(=O)C1C2NC(=O)C21 | false | CC(C)C1C2CC(C)C21 | O=C1NC2CC12 | 125.127 | 29.5917 | -0.6802 | 2 | 1 |
110,070 | 2.09509 | 1.29683 | 1.01842 | 3.742 | 84.89 | -0.2439 | 0.0102 | 0.2541 | 1,322.8827 | 0.191526 | -404.362101 | -404.351573 | -404.350629 | -404.39718 | 38.334 | CCC1N(C=O)C1(C)C | CCC1N(C=O)C1(C)C | true | CCC1C(CC)C1(C)C | C1CN1 | 127.187 | 36.061 | 1.0156 | 1 | 0 |
27,355 | 2.00018 | 1.84217 | 0.97051 | 5.7051 | 74.96 | -0.2417 | -0.036 | 0.2057 | 1,179.3382 | 0.12345 | -437.957748 | -437.94925 | -437.948306 | -437.991172 | 30.66 | CC1=CC(=O)N=C(C)O1 | Cc1cc(=O)nc(C)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccocn1 | 125.127 | 32.247 | 0.65164 | 3 | 0 |
14,750 | 10.24112 | 0.59805 | 0.57513 | 1.2983 | 79.27 | -0.2541 | 0.0349 | 0.2889 | 1,934.4233 | 0.173861 | -348.962821 | -348.952704 | -348.95176 | -348.998729 | 34.895 | CCCCOCC#C | C#CCOCCCC | false | CCCCCCCC | 112.172 | 34.56 | 1.4363 | 1 | 0 | |
47,841 | 2.34451 | 1.51825 | 1.0558 | 2.877 | 84.31 | -0.2274 | -0.0135 | 0.2139 | 1,187.1151 | 0.184682 | -387.120898 | -387.112514 | -387.11157 | -387.153845 | 32.832 | O=C1CCCCC=CC1 | O=C1CC=CCCCC1 | false | CC1CCCCCCC1 | O=C1CC=CCCCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
109,991 | 2.43851 | 1.28085 | 0.94421 | 5.7997 | 72.25 | -0.263 | 0.026 | 0.289 | 1,230.4086 | 0.147624 | -439.080703 | -439.071609 | -439.070665 | -439.114699 | 33.5 | OCC1C(O)CC1C#N | N#CC1CC(O)C1CO | false | CCC1CC(C)C1CC | C1CCC1 | 127.143 | 30.3026 | -0.50072 | 3 | 2 |
87,235 | 4.27149 | 0.7195 | 0.68164 | 3.297 | 84.31 | -0.2533 | 0.0348 | 0.2881 | 1,693.7148 | 0.181316 | -383.273407 | -383.263108 | -383.262164 | -383.309192 | 37.051 | CC1NC1(C)CCC#N | CC1NC1(C)CCC#N | true | CCCCC1(C)CC1C | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
56,738 | 2.4896 | 1.40209 | 1.07468 | 2.173 | 66.14 | -0.2702 | -0.0452 | 0.225 | 1,104.1741 | 0.110694 | -453.923125 | -453.914136 | -453.913192 | -453.957163 | 31.797 | OC(C#N)C1(CN1)C=O | N#CC(O)C1(C=O)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 126.115 | 28.4175 | -1.58822 | 4 | 2 |
88,405 | 2.25672 | 1.3354 | 0.96521 | 3.6132 | 69.78 | -0.2821 | -0.0575 | 0.2246 | 1,220.2141 | 0.121148 | -437.878811 | -437.869445 | -437.868501 | -437.91413 | 32.191 | CC1OC1C(C=O)C#N | CC1OC1C(C#N)C=O | false | CCC(CC)C1CC1C | C1CO1 | 125.127 | 29.502 | 0.11238 | 3 | 0 |
32,453 | 3.20206 | 1.22934 | 0.89986 | 1.6063 | 76.75 | -0.1854 | 0.0359 | 0.2213 | 1,289.3473 | 0.146621 | -439.099472 | -439.089764 | -439.08882 | -439.134192 | 34.493 | COC1=COC(C)=C1N | COc1coc(C)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 127.143 | 34.4094 | 1.17882 | 3 | 1 |
21,573 | 7.75241 | 1.26819 | 1.09083 | 6.371 | 59.97 | -0.2343 | -0.0646 | 0.1697 | 988.7487 | 0.0837 | -414.656944 | -414.649902 | -414.648958 | -414.688346 | 25.263 | NC1=CC(C=O)=NO1 | Nc1cc(C=O)no1 | false | CCC1CCC(C)C1 | c1cnoc1 | 112.088 | 26.3029 | 0.0693 | 4 | 1 |
55,780 | 4.29635 | 0.92126 | 0.77538 | 3.0028 | 86.21 | -0.2053 | 0.0067 | 0.2121 | 1,494.224 | 0.171249 | -403.207667 | -403.19816 | -403.197216 | -403.246384 | 33.828 | CC(=O)NC1=CCCC1 | CC(=O)NC1=CCCC1 | true | CC(C)CC1CCCC1 | C1=CCCC1 | 125.171 | 35.7507 | 1.1903 | 1 | 1 |
29,603 | 2.94586 | 1.19262 | 0.92781 | 1.7408 | 75.17 | -0.2261 | -0.0275 | 0.1986 | 1,239.0978 | 0.134866 | -421.868759 | -421.859962 | -421.859018 | -421.903442 | 31.207 | CC1=COC=C1CC=O | Cc1cocc1CC=O | false | CCCC1CCCC1C | c1ccoc1 | 124.139 | 33.213 | 1.32942 | 2 | 0 |
8,621 | 2.34654 | 1.89689 | 1.47246 | 3.2417 | 64.79 | -0.257 | -0.0495 | 0.2075 | 911.9628 | 0.102036 | -382.518288 | -382.509239 | -382.508294 | -382.552287 | 30.916 | CC(C=O)(C=O)C#C | C#CC(C)(C=O)C=O | false | CCC(C)(CC)CC | 110.112 | 29.068 | 0.0237 | 2 | 0 | |
18,345 | 3.11339 | 2.14553 | 1.47444 | 0.2016 | 80.23 | -0.224 | 0.0338 | 0.2578 | 924.4399 | 0.178819 | -311.882326 | -311.874908 | -311.873964 | -311.913809 | 29.161 | CC1=CCC2CCC12 | CC1=CCC2CCC12 | true | CC1CCC2CCC12 | C1=CC2CCC2C1 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
90,350 | 3.08172 | 1.42109 | 1.12064 | 3.7027 | 79.83 | -0.2379 | 0.0318 | 0.2697 | 1,143.2742 | 0.17334 | -403.158969 | -403.151042 | -403.150097 | -403.191281 | 31.122 | CC1OC2=NCCCC12 | CC1OC2=NCCCC21 | false | CC1CC2CCCCC12 | C1CN=C2OCC2C1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
129,464 | 4.55179 | 0.91376 | 0.88361 | 3.7982 | 70.77 | -0.2308 | 0.0084 | 0.2392 | 1,304.4375 | 0.126268 | -434.122312 | -434.113792 | -434.112848 | -434.157643 | 30.452 | NC(=O)CC1=CNN=C1 | NC(=O)Cc1cn[nH]c1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.131 | 31.4861 | -0.5625 | 2 | 2 |
66,859 | 2.55992 | 2.06748 | 1.82909 | 2.2542 | 73.36 | -0.2132 | 0.066 | 0.2792 | 861.5408 | 0.1499 | -401.888598 | -401.882003 | -401.881059 | -401.919023 | 28.081 | OC12C3C4CC1CC2N34 | OC12C3CC4C1N4C2C3 | false | CC12C3CC4C(C1C3)C42 | C1C2CC3C4C2C1N34 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
86,030 | 2.92264 | 1.06737 | 0.94006 | 1.9479 | 84.66 | -0.2409 | 0.0494 | 0.2904 | 1,359.1558 | 0.179217 | -387.055349 | -387.045319 | -387.044374 | -387.090423 | 37.589 | CC1CC(C)(CC#C)O1 | C#CCC1(C)CC(C)O1 | false | CCCC1(C)CC(C)C1 | C1COC1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
75,110 | 3.12921 | 1.2831 | 1.00492 | 3.0971 | 83.44 | -0.2125 | -0.0196 | 0.1929 | 1,198.4494 | 0.149256 | -402.009785 | -402.001587 | -402.000642 | -402.04242 | 31.551 | CC1=CCC(=O)NC=C1 | CC1=CCC(=O)NC=C1 | true | CC1CCCC(C)CC1 | O=C1CC=CC=CN1 | 123.155 | 35.6567 | 0.9663 | 1 | 1 |
29,403 | 3.74924 | 1.05501 | 0.82755 | 1.9988 | 81.37 | -0.1869 | 0.0103 | 0.1973 | 1,360.0797 | 0.136672 | -418.043537 | -418.034877 | -418.033932 | -418.077163 | 31.838 | CC1=COC(NC=N)=C1 | Cc1coc(NC=N)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 124.143 | 35.8514 | 1.60699 | 2 | 2 |
77,262 | 2.15551 | 1.33144 | 1.03289 | 3.0426 | 80.62 | -0.2439 | 0.0182 | 0.2621 | 1,234.187 | 0.144967 | -401.895758 | -401.886059 | -401.885114 | -401.930737 | 34.804 | CC1C(OC=N)C1C#C | C#CC1C(C)C1OC=N | false | CCCC1C(C)C1CC | C1CC1 | 123.155 | 35.1437 | 0.87777 | 2 | 1 |
28,894 | 2.27245 | 1.80061 | 1.01153 | 2.5973 | 79.08 | -0.2072 | 0.0087 | 0.2159 | 1,125.7562 | 0.136208 | -421.900921 | -421.892472 | -421.891528 | -421.933607 | 32.536 | CC1=C(O)C=CC=C1O | Cc1c(O)cccc1O | false | CC1CCCC(C)C1C | c1ccccc1 | 124.139 | 34.5086 | 1.40622 | 2 | 2 |
107,631 | 2.55676 | 1.50023 | 1.11996 | 1.6948 | 77.35 | -0.247 | 0.0736 | 0.3205 | 1,166.4393 | 0.18264 | -424.231109 | -424.222118 | -424.221174 | -424.264768 | 34.509 | CCC12OC1CCC2O | CCC12OC1CCC2O | true | CCC12CC1CCC2C | C1CC2OC2C1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
122,859 | 7.44646 | 0.49553 | 0.47142 | 2.5405 | 77.6 | -0.2537 | 0.0173 | 0.271 | 2,322.1839 | 0.179435 | -461.388066 | -461.376859 | -461.375915 | -461.426495 | 37.153 | COCCCC(=O)OC | COCCCC(=O)OC | true | CCCCCC(C)CC | 132.159 | 33.126 | 0.586 | 3 | 0 | |
61,835 | 2.30019 | 1.09184 | 0.81368 | 3.6607 | 77.09 | -0.2612 | 0.0104 | 0.2716 | 1,436.2129 | 0.168647 | -440.287856 | -440.277689 | -440.276744 | -440.324535 | 35.694 | CC(OC=O)C1NC1C | CC1NC1C(C)OC=O | false | CCCC(C)C1CC1C | C1CN1 | 129.159 | 32.9967 | -0.0918 | 3 | 1 |
102,881 | 3.11231 | 0.74847 | 0.63182 | 0.858 | 91.29 | -0.2548 | 0.0454 | 0.3002 | 1,792.304 | 0.178876 | -349.897564 | -349.886676 | -349.885732 | -349.933943 | 39.494 | CCC(CCC#C)C#C | C#CCCC(C#C)CC | false | CCCCC(CC)CC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
61,832 | 2.27971 | 1.11426 | 0.81931 | 4.1672 | 80.47 | -0.2709 | 0.0122 | 0.283 | 1,443.7172 | 0.179978 | -424.244565 | -424.234299 | -424.233355 | -424.280985 | 36.53 | CC(OC=O)C1CC1C | CC1CC1C(C)OC=O | false | CCCC(C)C1CC1C | C1CC1 | 128.171 | 33.882 | 1.2039 | 2 | 0 |
24,210 | 4.08147 | 1.65353 | 1.43423 | 3.9934 | 77.41 | -0.2036 | 0.0346 | 0.2382 | 922.5493 | 0.140638 | -380.87 | -380.863813 | -380.862868 | -380.9012 | 25.408 | C1C2CC1C1=NC=CN21 | c1cn2c(n1)C1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1cn2c(n1)C1CC2C1 | 120.155 | 33.239 | 1.3152 | 2 | 0 |
81,227 | 2.43518 | 1.83088 | 1.42078 | 1.4772 | 82 | -0.2426 | 0.0733 | 0.316 | 1,012.1664 | 0.185024 | -387.038074 | -387.030595 | -387.029651 | -387.069411 | 31.496 | OC1C2CC11CCC1C2 | OC1C2CC3CCC31C2 | false | CC1C2CC3CCC31C2 | C1CC23CC(CC12)C3 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
37,160 | 4.17264 | 1.84433 | 1.64147 | 1.7667 | 74.66 | -0.2312 | 0.0752 | 0.3064 | 841.2789 | 0.138855 | -380.707646 | -380.701997 | -380.701053 | -380.737208 | 25.007 | C1C2N1C1C3N4CC23C14 | C1C2N1C1C3N4CC23C14 | true | C1C2C3C4C5CC4(C12)C53 | C1C2N1C1C3N4CC23C14 | 120.155 | 30.997 | -0.8808 | 2 | 0 |
17,674 | 3.98267 | 1.40981 | 1.25292 | 1.3036 | 75.23 | -0.2419 | 0.0832 | 0.3251 | 1,063.5975 | 0.175903 | -348.977994 | -348.969318 | -348.968374 | -349.010837 | 33.246 | CC1CC1(O)C1CC1 | CC1CC1(O)C1CC1 | true | CC1CC1(C)C1CC1 | C1CC1C1CC1 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
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