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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
122,034 | 2.44238 | 0.76469 | 0.60839 | 2.9151 | 81.54 | -0.2761 | -0.0511 | 0.225 | 1,831.4938 | 0.168402 | -403.179721 | -403.169054 | -403.16811 | -403.217121 | 36.327 | CCCCC(C=O)C#N | CCCCC(C#N)C=O | false | CCCCC(CC)CC | 125.171 | 34.692 | 1.51528 | 2 | 0 | |
7,481 | 4.12901 | 1.29979 | 1.21688 | 4.2807 | 68.71 | -0.2684 | 0.0092 | 0.2776 | 1,054.9378 | 0.152424 | -384.959507 | -384.951237 | -384.950293 | -384.992211 | 30.427 | CC1(CCC1)OC=O | CC1(OC=O)CCC1 | false | CCCC1(C)CCC1 | C1CCC1 | 114.144 | 29.405 | 1.102 | 2 | 0 |
26,838 | 3.61439 | 1.08056 | 0.8337 | 4.5901 | 79.39 | -0.1899 | -0.0327 | 0.1573 | 1,285.7018 | 0.112664 | -453.987763 | -453.978943 | -453.977998 | -454.021146 | 32.008 | NC1=C(O)C=C(N1)C=O | Nc1[nH]c(C=O)cc1O | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 126.115 | 32.2574 | 0.115 | 3 | 3 |
107,455 | 2.04514 | 1.56173 | 1.24622 | 1.3691 | 85.08 | -0.2472 | 0.0708 | 0.3179 | 1,170.3894 | 0.204862 | -388.26636 | -388.256719 | -388.255775 | -388.300211 | 37.728 | CC1(C)CC2CC12CO | CC1(C)CC2CC21CO | false | CCC12CC1CC2(C)C | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
33,186 | 5.41908 | 0.67025 | 0.63765 | 2.23 | 81.95 | -0.2344 | 0.0075 | 0.2419 | 1,800.4914 | 0.171738 | -403.193586 | -403.184507 | -403.183563 | -403.228701 | 32.555 | CCCCC1=CN=CO1 | CCCCc1cnco1 | false | CCCCC1CCCC1 | c1cocn1 | 125.171 | 35.115 | 2.0172 | 2 | 0 |
66,750 | 2.76879 | 1.95456 | 1.52312 | 1.9226 | 67.35 | -0.2218 | -0.0148 | 0.2069 | 872.2032 | 0.112532 | -420.558078 | -420.551369 | -420.550425 | -420.589027 | 27.166 | OC12C3C4C3C1C(=O)C24 | O=C1C2C3C4C1C2(O)C34 | false | CC1C2C3C4C1C2(C)C34 | O=C1C2C3C1C1C2C31 | 122.123 | 27.4068 | -0.578 | 2 | 1 |
98,683 | 3.23892 | 0.90778 | 0.86559 | 1.6819 | 80.9 | -0.2411 | -0.0113 | 0.2298 | 1,475.0801 | 0.179046 | -424.243612 | -424.23316 | -424.232216 | -424.279282 | 38.238 | CCC(=O)C1CC1(C)O | CCC(=O)C1CC1(C)O | true | CCC(C)C1CC1(C)C | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
124,189 | 4.75491 | 0.77494 | 0.69479 | 2.0573 | 82.21 | -0.2356 | 0.0239 | 0.2595 | 1,612.3213 | 0.136597 | -380.871626 | -380.862528 | -380.861584 | -380.909096 | 31.555 | CC#CCC1=NNC=C1 | CC#CCc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 120.155 | 35.7417 | 0.9755 | 1 | 1 |
57,055 | 2.35739 | 1.44581 | 0.98752 | 2.1563 | 71.87 | -0.2677 | 0.0246 | 0.2923 | 1,193.8566 | 0.146724 | -439.079921 | -439.070665 | -439.069721 | -439.114411 | 33.287 | CC(C#N)C1OCC1O | CC(C#N)C1OCC1O | true | CCC(C)C1CCC1C | C1COC1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
128,520 | 2.14931 | 1.82043 | 1.02506 | 3.629 | 72.37 | -0.2091 | 0.0147 | 0.2238 | 1,143.2187 | 0.136183 | -451.306824 | -451.297392 | -451.296448 | -451.341647 | 32.598 | COC1=C(N)N=NN1C | COc1c(N)nnn1C | false | CCC1C(C)CCC1C | c1c[nH]nn1 | 128.135 | 31.9674 | -0.5941 | 5 | 1 |
16,888 | 3.85304 | 1.78891 | 1.40279 | 1.1935 | 77.58 | -0.2169 | 0.0223 | 0.2392 | 943.4571 | 0.167852 | -327.925554 | -327.918296 | -327.917352 | -327.956643 | 28.891 | CC1=CC2NC2CC1 | CC1=CC2NC2CC1 | true | CC1CCC2CC2C1 | C1=CC2NC2CC1 | 109.172 | 33.7027 | 1.0669 | 1 | 1 |
22,365 | 2.26189 | 1.36661 | 1.02231 | 1.061 | 78.35 | -0.2422 | 0.0024 | 0.2446 | 1,240.6828 | 0.169338 | -440.261231 | -440.251712 | -440.250768 | -440.295899 | 35.389 | CC1CC(=NO)C(C)O1 | CC1CC(=NO)C(C)O1 | true | CCC1CC(C)CC1C | N=C1CCOC1 | 129.159 | 33.8475 | 1.0139 | 3 | 1 |
121,125 | 3.75777 | 0.80216 | 0.77291 | 1.5901 | 83.03 | -0.2471 | 0.0846 | 0.3317 | 1,623.0748 | 0.205513 | -425.428792 | -425.418866 | -425.417921 | -425.46457 | 36.04 | COCC1COC(C)C1 | COCC1COC(C)C1 | true | CCCC1CCC(C)C1 | C1CCOC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
71,030 | 3.86634 | 1.61912 | 1.35519 | 1.6166 | 79.2 | -0.2263 | 0.0919 | 0.3181 | 984.8417 | 0.160192 | -385.797254 | -385.790317 | -385.789373 | -385.828043 | 29.121 | CC12CC34OCC(C13)C24 | CC12CC34OCC(C13)C24 | true | CC12CC34CCC(C13)C24 | C1OC23CC4C2C1C43 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
95,268 | 2.6111 | 1.87975 | 1.42692 | 1.94 | 69.86 | -0.2372 | 0.0585 | 0.2957 | 945.6251 | 0.150114 | -439.023449 | -439.016297 | -439.015352 | -439.054976 | 28.785 | OC1COC2CN3C2C13 | OC1COC2CN3C1C23 | false | CC1CCC2CC3C1C23 | C1CC2C3C(CN23)O1 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
24,477 | 4.0243 | 1.66865 | 1.17955 | 3.1049 | 79.68 | -0.212 | -0.0557 | 0.1563 | 954.6738 | 0.105051 | -399.600442 | -399.594514 | -399.59357 | -399.630596 | 24.112 | O1C=CC2=NC=CC2=C1 | c1cc2coccc-2n1 | false | C1CCC2CCCC2C1 | c1cc2coccc-2n1 | 119.123 | 33.125 | 1.7794 | 2 | 0 |
58,596 | 2.07665 | 1.23631 | 1.04462 | 3.8433 | 85.51 | -0.2876 | 0.0326 | 0.3203 | 1,307.7633 | 0.193018 | -367.224589 | -367.214545 | -367.213601 | -367.259743 | 37.626 | CC(C)C1(CC#N)CC1 | CC(C)C1(CC#N)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
22,140 | 4.90935 | 0.53846 | 0.51231 | 2.2249 | 83.88 | -0.2341 | -0.041 | 0.1931 | 2,068.2348 | 0.119761 | -437.827991 | -437.817541 | -437.816597 | -437.867374 | 34.667 | CC(=NO)C#CCC=O | CC(C#CCC=O)=NO | false | CCCCCC(C)CC | 125.127 | 33.3525 | 0.4289 | 3 | 1 | |
7,016 | 8.34164 | 0.92151 | 0.84803 | 1.3873 | 62.29 | -0.2751 | -0.033 | 0.242 | 1,250.6766 | 0.092348 | -398.584168 | -398.575833 | -398.574888 | -398.617815 | 28.504 | N=C(CC#C)OC=O | C#CCC(=N)OC=O | false | CCCC(C)CCC | 111.1 | 28.3257 | 0.15997 | 3 | 1 | |
44,627 | 4.41486 | 1.41974 | 1.3681 | 3.6667 | 64.29 | -0.2561 | 0.0032 | 0.2593 | 930.5905 | 0.115364 | -457.77287 | -457.766904 | -457.76596 | -457.803155 | 24.375 | O=C1OC2C3COC2C13 | O=C1OC2C3COC2C13 | true | CC1CC2C3CCC2C13 | O=C1OC2C3COC2C13 | 126.111 | 26.6 | -0.4434 | 3 | 0 |
4,376 | 3.77747 | 1.82793 | 1.23184 | 2.2764 | 67.38 | -0.2102 | 0.0075 | 0.2176 | 909.1037 | 0.108801 | -382.61021 | -382.603564 | -382.60262 | -382.640636 | 26.49 | OC1=CC=CC(O)=C1 | Oc1cccc(O)c1 | false | CC1CCCC(C)C1 | c1ccccc1 | 110.112 | 29.7716 | 1.0978 | 2 | 2 |
48,907 | 4.15244 | 1.28612 | 1.1494 | 2.6079 | 66.7 | -0.2569 | -0.0572 | 0.1997 | 1,023.2702 | 0.100245 | -436.636853 | -436.629692 | -436.628748 | -436.668867 | 26.542 | O=CC12CN3C1C2C3=O | O=CC12CN3C(=O)C1C32 | false | CCC12CC3C(C)C1C32 | O=C1C2C3CN1C32 | 123.111 | 27.488 | -0.9741 | 2 | 0 |
91,295 | 2.48036 | 1.51744 | 1.11993 | 0.7652 | 87.67 | -0.2471 | 0.0482 | 0.2952 | 1,160.7949 | 0.182373 | -349.895244 | -349.886487 | -349.885543 | -349.928935 | 34.32 | CC1CC2CC(C#C)C12 | C#CC1CC2CC(C)C12 | false | CCC1CC2CC(C)C12 | C1CC2CCC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
131,553 | 3.16234 | 1.59145 | 1.14767 | 1.8529 | 66.5 | -0.2187 | 0.029 | 0.2477 | 1,009.6025 | 0.115683 | -453.944576 | -453.937429 | -453.936485 | -453.976286 | 27.364 | OC1COC2=C1C=NN2 | OC1COc2[nH]ncc21 | false | CC1CCC2CCCC12 | c1n[nH]c2c1CCO2 | 126.115 | 29.0425 | -0.1645 | 3 | 2 |
111,466 | 2.75868 | 1.40626 | 1.04932 | 1.7958 | 78.2 | -0.2268 | -0.0256 | 0.2012 | 1,189.956 | 0.171203 | -403.152945 | -403.144402 | -403.143458 | -403.18639 | 32.528 | CCC1C2CN2CC1=O | CCC1C(=O)CN2CC12 | false | CCC1C(C)CC2CC21 | O=C1CC2CN2C1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
96,679 | 4.795 | 0.70895 | 0.6226 | 16.7373 | 72.04 | -0.1667 | -0.0277 | 0.1391 | 1,721.3005 | 0.13283 | -492.271777 | -492.261109 | -492.260165 | -492.309476 | 35.944 | C[NH+]=C(N)OCC([O-])=O | C[NH+]=C(N)OCC(=O)[O-] | false | CCC(C)CCC(C)C | 132.119 | 27.0401 | -4.222 | 3 | 2 | |
124,167 | 3.71688 | 0.97751 | 0.77772 | 0.7228 | 77.43 | -0.2201 | -0.0163 | 0.2038 | 1,402.4814 | 0.101511 | -432.851149 | -432.842588 | -432.841644 | -432.88605 | 29.863 | CC#CC1=NNN=C1O | CC#Cc1n[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]n1 | 123.115 | 30.5995 | -0.1183 | 3 | 2 |
21,700 | 3.48734 | 2.48383 | 1.45111 | 3.1986 | 59.6 | -0.2507 | -0.0872 | 0.1636 | 762.587 | 0.07177 | -426.810511 | -426.803774 | -426.80283 | -426.841482 | 24.723 | NC1=NON=NC1=N | N=c1nnonc1N | false | CC1CCCCC1C | N=c1cnonn1 | 113.08 | 22.3601 | -1.47373 | 6 | 2 |
109,741 | 2.6276 | 1.08992 | 1.01252 | 3.2566 | 80.9 | -0.2396 | -0.0241 | 0.2155 | 1,339.914 | 0.180411 | -424.242222 | -424.232204 | -424.23126 | -424.277437 | 36.781 | CCC1C(O)C1C(C)=O | CCC1C(O)C1C(C)=O | true | CCC1C(C)C1C(C)C | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
1,108 | 5.39663 | 1.7612 | 1.35024 | 5.0811 | 59.77 | -0.2441 | -0.011 | 0.2331 | 882.3031 | 0.123971 | -341.886521 | -341.878277 | -341.877333 | -341.920548 | 27.919 | CC(=N)NC(C)=O | CC(=N)NC(C)=O | true | CC(C)CC(C)C | 100.121 | 27.2174 | 0.11967 | 2 | 2 | |
3,539 | 5.67802 | 2.90687 | 2.55661 | 0.1455 | 67.48 | -0.2854 | 0.1043 | 0.3897 | 609.5046 | 0.152 | -272.550818 | -272.545676 | -272.544732 | -272.579337 | 21.687 | C1C2C3CCC2C13 | C1CC2C3CC2C13 | false | C1CC2C3CC2C13 | C1CC2C3CC2C13 | 94.157 | 27.811 | 1.6623 | 0 | 0 |
56,729 | 2.4607 | 1.38365 | 1.04533 | 2.5244 | 78.05 | -0.2509 | -0.029 | 0.2219 | 1,174.36 | 0.145013 | -401.899953 | -401.890488 | -401.889544 | -401.934117 | 34.917 | CC(C#C)C1(CN1)C=O | C#CC(C)C1(C=O)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 123.155 | 34.7947 | -0.2034 | 2 | 1 |
1,603 | 4.25463 | 2.00734 | 1.50605 | 3.6223 | 58.71 | -0.2927 | -0.0847 | 0.208 | 808.909 | 0.111296 | -324.606491 | -324.598498 | -324.597553 | -324.638932 | 27.267 | CC(C)C(=O)C#N | CC(C)C(=O)C#N | true | CCC(C)C(C)C | 97.117 | 25.458 | 0.73508 | 2 | 0 | |
30,812 | 2.23824 | 1.36946 | 0.90484 | 1.4619 | 83.87 | -0.2154 | 0.0173 | 0.2327 | 1,355.1744 | 0.169898 | -403.213773 | -403.203951 | -403.203007 | -403.248871 | 34.973 | CCC1=C(C)N=C(C)O1 | CCc1oc(C)nc1C | false | CCC1CC(C)CC1C | c1cocn1 | 125.171 | 35.355 | 1.85384 | 2 | 0 |
109,219 | 3.93185 | 1.02541 | 0.9148 | 1.4476 | 77.61 | -0.2183 | 0.0289 | 0.2472 | 1,302.3003 | 0.15841 | -423.012561 | -423.00371 | -423.002766 | -423.045945 | 33.832 | OCC1=CCC2(O)CC12 | OCC1=CCC2(O)CC12 | true | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 126.155 | 32.8426 | 0.0598 | 2 | 2 |
457 | 7.64601 | 3.12341 | 2.31329 | 1.8189 | 55.75 | -0.2252 | 0.0249 | 0.2501 | 566.4241 | 0.119949 | -270.43928 | -270.433217 | -270.432273 | -270.468829 | 21.372 | CC1=CCOC1 | CC1=CCOC1 | true | CC1CCCC1 | C1=CCOC1 | 84.118 | 24.576 | 0.9629 | 1 | 0 |
96,334 | 1.974 | 1.45577 | 0.90733 | 1.072 | 81.63 | -0.2416 | 0.074 | 0.3155 | 1,340.2978 | 0.206405 | -425.428726 | -425.419185 | -425.41824 | -425.463037 | 36.441 | CC1COCCC(O)C1 | CC1COCCC(O)C1 | true | CC1CCCCC(C)C1 | C1CCCOCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
120,243 | 3.29373 | 1.00299 | 0.84922 | 3.78 | 72.9 | -0.2488 | -0.0143 | 0.2345 | 1,377.1675 | 0.146584 | -439.047113 | -439.038301 | -439.037357 | -439.081555 | 31.46 | COCC1C2CN2C1=O | COCC1C(=O)N2CC12 | false | CCCC1C(C)C2CC12 | O=C1CC2CN12 | 127.143 | 30.867 | -0.5266 | 2 | 0 |
12,973 | 2.32376 | 2.20603 | 1.83938 | 2.1095 | 72.12 | -0.2252 | 0.0689 | 0.2941 | 883.65 | 0.164186 | -365.014978 | -365.006478 | -365.005534 | -365.047231 | 32.154 | CN1C2CC(O)C12C | CN1C2CC(O)C21C | false | CC1CC2C(C)C12C | C1CC2NC12 | 113.16 | 30.5798 | -0.1763 | 2 | 1 |
85,194 | 2.5338 | 1.22551 | 0.88316 | 4.1004 | 78.62 | -0.2428 | 0.0318 | 0.2746 | 1,307.6337 | 0.145814 | -401.939639 | -401.930173 | -401.929229 | -401.974453 | 34.472 | CC1NC(=O)C1CC#C | C#CCC1C(=O)NC1C | false | CCCC1C(C)CC1C | O=C1CCN1 | 123.155 | 34.5447 | 0.1442 | 1 | 1 |
106,897 | 2.95273 | 1.25552 | 1.05852 | 4.5899 | 72.72 | -0.2275 | -0.0266 | 0.2009 | 1,181.115 | 0.146445 | -439.054361 | -439.045449 | -439.044505 | -439.088204 | 33.049 | CCC12NC1C(=O)C2O | CCC12NC1C(=O)C2O | true | CCC12CC1C(C)C2C | O=C1CC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
117,720 | 3.3514 | 0.68298 | 0.64976 | 0.2437 | 85.82 | -0.2571 | 0.0633 | 0.3204 | 1,877.7624 | 0.225625 | -426.631071 | -426.619136 | -426.618192 | -426.668479 | 43.24 | CCCC(C)(O)CCO | CCCC(C)(O)CCO | true | CCCC(C)(C)CCC | 132.203 | 37.2346 | 0.9199 | 2 | 2 | |
113,569 | 4.0916 | 1.0558 | 0.95934 | 1.646 | 74.33 | -0.2303 | 0.021 | 0.2512 | 1,261.433 | 0.147531 | -439.068149 | -439.059703 | -439.058759 | -439.101733 | 30.852 | COC1CC11COC=N1 | COC1CC12COC=N2 | false | CCC1CC12CCCC2 | C1=NC2(CC2)CO1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
100,005 | 2.97088 | 1.03666 | 0.94232 | 2.5645 | 75.08 | -0.2619 | -0.0337 | 0.2282 | 1,345.0624 | 0.178055 | -461.377224 | -461.366302 | -461.365358 | -461.412957 | 39.741 | CCC(C)(O)C(O)C=O | CCC(C)(O)C(O)C=O | true | CCC(C)C(C)(C)CC | 132.159 | 32.9856 | -0.2928 | 3 | 2 | |
23,004 | 2.36657 | 1.17194 | 1.0029 | 0.4394 | 84.12 | -0.2327 | -0.0337 | 0.199 | 1,281.2105 | 0.144813 | -401.862423 | -401.852773 | -401.851829 | -401.897245 | 35.655 | CC1CC1C(=NO)C#C | C#CC(=NO)C1CC1C | false | CCC(CC)C1CC1C | C1CC1 | 123.155 | 35.3255 | 1.1058 | 2 | 1 |
44,128 | 2.50947 | 1.7273 | 1.35093 | 3.6427 | 70.42 | -0.2305 | 0.0333 | 0.2637 | 963.097 | 0.113736 | -416.802991 | -416.795391 | -416.794446 | -416.835057 | 29.556 | O=C1NC2C(N1)C2C#C | C#CC1C2NC(=O)NC12 | false | CCC1C2CC(C)CC12 | O=C1NC2CC2N1 | 122.127 | 31.5664 | -0.7006 | 1 | 2 |
39,244 | 2.57097 | 2.25644 | 1.56276 | 1.2821 | 80.02 | -0.2271 | 0.0084 | 0.2355 | 901.9465 | 0.162832 | -385.872172 | -385.865657 | -385.864713 | -385.902799 | 27.385 | C1C2COC3CC=C1C23 | C1=C2CC3COC(C1)C23 | false | C1CC2CC3CCC1C23 | C1=C2CC3COC(C1)C23 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
58,462 | 2.39437 | 1.36419 | 1.0786 | 1.5431 | 81.62 | -0.2497 | 0.0795 | 0.3293 | 1,258.1665 | 0.203528 | -425.42949 | -425.419319 | -425.418375 | -425.464037 | 39.021 | CC(O)C1(C)CC(C)O1 | CC1CC(C)(C(C)O)O1 | false | CC1CC(C)(C(C)C)C1 | C1COC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
77,964 | 3.67306 | 1.20411 | 1.01972 | 2.3547 | 69.91 | -0.2654 | 0.022 | 0.2875 | 1,129.3085 | 0.125079 | -437.8406 | -437.832968 | -437.832024 | -437.872492 | 30.007 | OC1C2C(O)C1C2C#N | N#CC1C2C(O)C1C2O | false | CCC1C2C(C)C1C2C | C1C2CC1C2 | 125.127 | 28.0966 | -0.89242 | 3 | 2 |
24,845 | 2.3883 | 1.78895 | 1.02281 | 2.3735 | 82.9 | -0.2448 | -0.098 | 0.1467 | 1,090.1717 | 0.116008 | -413.003822 | -412.996326 | -412.995381 | -413.036973 | 27.993 | N=C1NC(=N)C=NC=C1 | N=c1ccncc(=N)[nH]1 | false | CC1CCCCC(C)C1 | N=c1ccncc(=N)[nH]1 | 122.131 | 30.2971 | -0.63136 | 3 | 3 |
129,839 | 6.70449 | 0.80003 | 0.72664 | 5.9215 | 69.86 | -0.226 | -0.0187 | 0.2073 | 1,463.9206 | 0.111677 | -453.95034 | -453.941824 | -453.94088 | -453.984783 | 30.365 | NC1=CC(CC=O)=NO1 | Nc1cc(CC=O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 126.115 | 30.6834 | -0.0018 | 4 | 1 |
130,567 | 3.74301 | 1.31377 | 0.97245 | 2.8012 | 61.03 | -0.329 | -0.1419 | 0.187 | 1,064.1902 | 0.054259 | -467.601622 | -467.594571 | -467.593627 | -467.634195 | 23.812 | O=C(C#N)C1=NC=NO1 | N#CC(=O)c1ncno1 | false | CCC(C)C1CCCC1 | c1ncon1 | 123.071 | 24.2415 | -0.22412 | 5 | 0 |
111,134 | 3.5605 | 1.28837 | 1.19056 | 1.4536 | 66.3 | -0.2412 | 0.0655 | 0.3067 | 1,066.7936 | 0.136268 | -458.881754 | -458.874414 | -458.87347 | -458.913734 | 28.763 | OCC1C2OC1C1OC21 | OCC1C2OC1C1OC21 | true | CCC1C2CC1C1CC21 | C1C2OC1C1OC21 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
94,988 | 2.76777 | 1.75423 | 1.52533 | 1.7584 | 76.84 | -0.2302 | 0.0759 | 0.3062 | 968.6962 | 0.173421 | -403.104996 | -403.097597 | -403.096653 | -403.136432 | 30.092 | CC1OCC2C3C1CN23 | CC1OCC2C3C1CN23 | true | CC1CCC2C3CC1C23 | C1OCC2C3C1CN23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
79,204 | 2.36397 | 1.91857 | 1.40364 | 0.8316 | 74.78 | -0.2381 | 0.0745 | 0.3126 | 979.9714 | 0.160565 | -422.968544 | -422.960967 | -422.960023 | -422.999971 | 31.354 | OC1C2C3CC(C3)C12O | OC1C2C3CC(C3)C12O | true | CC1C2C3CC(C3)C12C | C1C2CC1C1CC21 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
65,353 | 4.04718 | 1.00302 | 0.91151 | 2.2652 | 83.55 | -0.2356 | 0.0311 | 0.2666 | 1,318.8758 | 0.158617 | -381.985208 | -381.976023 | -381.975079 | -382.018951 | 34.634 | CC1(NC1C1CN1)C#C | C#CC1(C)NC1C1CN1 | false | CCC1(C)CC1C1CC1 | C1NC1C1CN1 | 122.171 | 35.9524 | -0.6781 | 2 | 2 |
101,993 | 2.22698 | 0.89907 | 0.66168 | 4.3909 | 77.93 | -0.2773 | -0.0738 | 0.2035 | 1,585.4125 | 0.097469 | -436.654592 | -436.644869 | -436.643925 | -436.690988 | 31.855 | COC(C=O)C#CC#N | COC(C#CC#N)C=O | false | CCCCC(CC)CC | 123.111 | 30.25 | -0.27272 | 3 | 0 | |
131,262 | 3.41758 | 1.77763 | 1.16977 | 7.1432 | 65.01 | -0.2028 | 0.0136 | 0.2164 | 939.665 | 0.091602 | -448.933455 | -448.926443 | -448.925499 | -448.964716 | 26.529 | OC1=CNC2=NN=CN12 | Oc1c[nH]c2nncn12 | false | CC1CCC2CCCC12 | c1cn2cnnc2[nH]1 | 124.103 | 29.0025 | -0.237 | 4 | 2 |
45,919 | 3.02115 | 1.5617 | 1.06718 | 1.946 | 63.09 | -0.2957 | -0.082 | 0.2137 | 1,033.6524 | 0.090073 | -489.917715 | -489.910374 | -489.90943 | -489.95018 | 26.725 | N=C1COC(=N)C(=O)O1 | N=C1COC(=N)C(=O)O1 | true | CC1CCC(C)C(C)C1 | N=C1COC(=N)C(=O)O1 | 128.087 | 27.4974 | -0.48566 | 5 | 2 |
30,436 | 3.65162 | 1.184 | 0.89914 | 2.8825 | 81.45 | -0.1933 | -0.0418 | 0.1515 | 1,246.7175 | 0.125361 | -434.094624 | -434.086416 | -434.085472 | -434.127437 | 30.691 | CN=C1NC(O)=CN=C1 | CN=c1cncc(O)[nH]1 | false | CCC1CCCC(C)C1 | N=c1cncc[nH]1 | 125.131 | 31.7395 | -0.3542 | 3 | 2 |
49,902 | 3.74243 | 1.06759 | 0.91479 | 5.0324 | 70.43 | -0.2778 | -0.0491 | 0.2287 | 1,215.5524 | 0.101224 | -432.892012 | -432.883809 | -432.882865 | -432.925602 | 28.56 | N=C1C(CN1C=O)C#N | N#CC1CN(C=O)C1=N | false | CCC1CC(CC)C1C | N=C1CCN1 | 123.115 | 29.5997 | -0.42455 | 3 | 1 |
59,864 | 3.06646 | 0.86207 | 0.74286 | 3.2793 | 88.47 | -0.2347 | 0.0342 | 0.269 | 1,669.8501 | 0.214782 | -405.590426 | -405.578766 | -405.577822 | -405.628155 | 40.973 | CC(C)CC(=O)N(C)C | CC(C)CC(=O)N(C)C | true | CC(C)CC(C)C(C)C | 129.203 | 38.149 | 1.1207 | 1 | 0 | |
82,845 | 3.11178 | 1.72156 | 1.69008 | 1.7795 | 72.49 | -0.2514 | 0.0825 | 0.3339 | 912.4725 | 0.162625 | -423.030926 | -423.024338 | -423.023394 | -423.06158 | 27.759 | CC1C2CC3OC1C2O3 | CC1C2CC3OC1C2O3 | true | CC1C2CC3CC1C2C3 | C1C2OC3CC1C3O2 | 126.155 | 30.805 | 0.7661 | 2 | 0 |
105,018 | 2.63784 | 1.30911 | 1.03083 | 4.2787 | 67.78 | -0.2573 | 0.0192 | 0.2765 | 1,162.2317 | 0.135365 | -455.114265 | -455.104941 | -455.103997 | -455.14894 | 33.738 | NC(C#N)C1(CO)CO1 | N#CC(N)C1(CO)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 128.131 | 29.3572 | -1.40142 | 4 | 2 |
49,956 | 2.56785 | 1.3173 | 1.00539 | 1.9959 | 66.65 | -0.3028 | -0.0602 | 0.2426 | 1,119.4334 | 0.076041 | -431.660959 | -431.652677 | -431.651733 | -431.694437 | 28.4 | O=CN1CC1(C#N)C#N | N#CC1(C#N)CN1C=O | false | CCC1CC1(CC)CC | C1CN1 | 121.099 | 26.727 | -0.75564 | 3 | 0 |
87,324 | 2.07482 | 1.33667 | 0.95216 | 2.4048 | 75.06 | -0.2528 | -0.0281 | 0.2246 | 1,246.5862 | 0.132015 | -421.783019 | -421.773315 | -421.772371 | -421.818102 | 34.897 | OC1CC1(CC#C)C=O | C#CCC1(C=O)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
108,229 | 2.12365 | 1.41633 | 1.11124 | 1.8359 | 86.22 | -0.219 | 0.0719 | 0.2908 | 1,263.696 | 0.203809 | -388.264095 | -388.253977 | -388.253033 | -388.298815 | 37.894 | CCC12COC1(C)C2C | CCC12COC1(C)C2C | true | CCC12CCC1(C)C2C | C1OC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
78,123 | 2.86217 | 1.2986 | 1.08121 | 5.8135 | 74.73 | -0.2644 | -0.0387 | 0.2258 | 1,137.9752 | 0.123741 | -400.751231 | -400.743013 | -400.742069 | -400.784272 | 30.32 | CC1C2C1C(=O)C2C#N | CC1C2C(=O)C(C#N)C12 | false | CCC1C(C)C2C(C)C12 | O=C1CC2CC12 | 121.139 | 30.254 | 0.59098 | 2 | 0 |
93,019 | 2.33633 | 1.84038 | 1.21265 | 1.297 | 75.74 | -0.2424 | -0.0039 | 0.2385 | 1,058.2384 | 0.159231 | -423.025811 | -423.017444 | -423.0165 | -423.058324 | 32.853 | CC12OC1C=CCC2O | CC12OC1C=CCC2O | true | CC1CCCC2CC12C | C1=CC2OC2CC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
80,709 | 2.36281 | 1.92603 | 1.50532 | 2.7639 | 78.79 | -0.2214 | -0.0173 | 0.2041 | 967.3606 | 0.161378 | -385.923003 | -385.915607 | -385.914662 | -385.954524 | 29.996 | CC1C2CC(C=C2)C1=O | CC1C(=O)C2C=CC1C2 | false | CC1C2CCC(C2)C1C | O=C1CC2C=CC1C2 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
126,468 | 2.87239 | 1.24637 | 0.93789 | 3.5787 | 79.22 | -0.2063 | 0.0203 | 0.2266 | 1,285.448 | 0.158557 | -419.222268 | -419.212521 | -419.211577 | -419.257214 | 35.057 | CCC1=NOC(N)=C1C | CCc1noc(N)c1C | false | CCC1CCC(C)C1C | c1cnoc1 | 126.159 | 35.0304 | 1.12762 | 3 | 1 |
65,293 | 2.81769 | 1.3205 | 1.06746 | 3.243 | 69.77 | -0.2707 | -0.0062 | 0.2645 | 1,134.2945 | 0.12213 | -437.852299 | -437.843665 | -437.842721 | -437.88582 | 31.028 | CC1(OC11COC1)C#N | CC1(C#N)OC12COC2 | false | CCC1(C)CC12CCC2 | C1OCC12CO2 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
51,958 | 4.38853 | 0.84896 | 0.79887 | 2.8874 | 63.31 | -0.2654 | -0.0356 | 0.2298 | 1,399.3767 | 0.109464 | -494.90217 | -494.893234 | -494.89229 | -494.937627 | 30.15 | O=CCOC(=O)C1CO1 | O=CCOC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 130.099 | 26.763 | -0.8727 | 4 | 0 |
74,119 | 2.42711 | 1.81186 | 1.1422 | 4.3868 | 73.57 | -0.2257 | -0.0234 | 0.2023 | 1,033.2593 | 0.126185 | -437.905853 | -437.898337 | -437.897393 | -437.937925 | 28.921 | NC1=CC(=O)C2COC12 | NC1=CC(=O)C2COC12 | true | CC1CC(C)C2CCC12 | O=C1C=CC2OCC12 | 125.127 | 30.5074 | -0.5733 | 3 | 1 |
28,102 | 4.8964 | 1.21005 | 0.98205 | 1.5589 | 89.85 | -0.1693 | 0.0053 | 0.1746 | 1,202.15 | 0.149747 | -364.864234 | -364.856479 | -364.855535 | -364.896255 | 30.421 | CC1=CC2=C(N1)C=CC2 | Cc1cc2c([nH]1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cc2[nH]ccc2C1 | 119.167 | 38.2677 | 1.89242 | 0 | 1 |
7,759 | 3.2385 | 1.98007 | 1.33204 | 4.2083 | 67.19 | -0.2599 | 0.0035 | 0.2634 | 917.6335 | 0.130601 | -383.789235 | -383.781686 | -383.780742 | -383.822283 | 27.532 | CC1OC(=O)CC=C1 | CC1C=CCC(=O)O1 | false | CC1CCCC(C)C1 | O=C1CC=CCO1 | 112.128 | 29.311 | 0.878 | 2 | 0 |
49,726 | 3.05051 | 1.24152 | 1.16703 | 3.3966 | 79.22 | -0.2326 | -0.0324 | 0.2002 | 1,127.9516 | 0.148669 | -401.932108 | -401.9243 | -401.923356 | -401.964763 | 29.863 | O=CC1C2C=CCCN12 | O=CC1C2C=CCCN12 | true | CCC1C2CCCCC12 | C1=CC2CN2CC1 | 123.155 | 34.103 | 0.198 | 2 | 0 |
63,575 | 3.04389 | 1.32446 | 1.13551 | 1.3651 | 80.75 | -0.2255 | 0.0221 | 0.2476 | 1,156.6428 | 0.170736 | -403.158381 | -403.149594 | -403.14865 | -403.19159 | 33.476 | CC1(C)CC11COC=N1 | CC1(C)CC12COC=N2 | false | CC1(C)CC12CCCC2 | C1=NC2(CC2)CO1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
101,774 | 2.63273 | 1.07611 | 0.94321 | 4.4722 | 76.24 | -0.2412 | -0.0271 | 0.2141 | 1,366.5799 | 0.178848 | -461.370522 | -461.359794 | -461.35885 | -461.407525 | 37.937 | CC(CO)OCC(C)=O | CC(=O)COC(C)CO | false | CCC(C)CCC(C)C | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
99,747 | 1.82364 | 1.39639 | 1.00549 | 2.3816 | 78.36 | -0.2411 | 0.0315 | 0.2726 | 1,312.3369 | 0.191787 | -441.527246 | -441.515896 | -441.514952 | -441.563944 | 40.72 | CCC(C(C)O)C(N)=O | CCC(C(N)=O)C(C)O | false | CCC(C(C)C)C(C)C | 131.175 | 34.6562 | -0.1213 | 2 | 2 | |
31,638 | 3.35872 | 1.01445 | 0.83167 | 1.7089 | 88.4 | -0.1785 | 0.0558 | 0.2343 | 1,461.6701 | 0.182927 | -383.309074 | -383.298997 | -383.298053 | -383.344486 | 36.644 | CCC1=CN(C)C(N)=C1 | CCc1cc(N)n(C)c1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 124.187 | 39.2034 | 1.1697 | 2 | 1 |
121,020 | 3.09878 | 0.9237 | 0.76933 | 1.6122 | 86.95 | -0.2495 | 0.0124 | 0.262 | 1,566.4715 | 0.205882 | -388.307467 | -388.297677 | -388.296733 | -388.342572 | 36.696 | CCCC1CC=CC1O | CCCC1CC=CC1O | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
28,833 | 3.31793 | 1.35453 | 1.02425 | 6.9879 | 81.26 | -0.2266 | -0.064 | 0.1627 | 1,113.6467 | 0.114479 | -416.850129 | -416.842541 | -416.841597 | -416.882199 | 29.224 | NC1=CC=NC(=O)C=C1 | Nc1ccnc(=O)cc1 | false | CC1CCCC(C)CC1 | O=c1cccccn1 | 122.127 | 34.9194 | 0.024 | 3 | 1 |
67,227 | 2.66929 | 1.99402 | 1.48085 | 2.3364 | 68.15 | -0.2356 | -0.0153 | 0.2203 | 893.7856 | 0.126062 | -437.846846 | -437.839992 | -437.839048 | -437.87785 | 27.713 | OC12C3CC(C1N3)C2=O | O=C1C2CC3NC2C13O | false | CC1C2CC3CC2C31C | O=C1C2CC3NC2C13 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
5,310 | 4.62674 | 1.40818 | 1.37762 | 1.8274 | 62.48 | -0.2455 | -0.0031 | 0.2424 | 941.1805 | 0.119345 | -399.828219 | -399.820703 | -399.819759 | -399.860484 | 27.124 | CC(O)C1=CN=CO1 | CC(O)c1cnco1 | false | CC(C)C1CCCC1 | c1cocn1 | 113.116 | 27.1368 | 0.7279 | 3 | 1 |
6,323 | 4.47132 | 1.12116 | 1.10536 | 6.4665 | 63.47 | -0.2402 | 0.014 | 0.2542 | 1,113.1093 | 0.129117 | -417.113353 | -417.104042 | -417.103098 | -417.148567 | 31.432 | CN(CC(N)=O)C=O | CN(C=O)CC(N)=O | false | CCC(C)CC(C)C | 116.12 | 27.8884 | -1.4401 | 2 | 1 | |
117,718 | 1.99957 | 0.94528 | 0.77274 | 1.0049 | 93.46 | -0.244 | 0.0809 | 0.3249 | 1,718.3318 | 0.248385 | -390.704461 | -390.69222 | -390.691275 | -390.742693 | 44.362 | CCCC(C)(C)OCC | CCCC(C)(C)OCC | true | CCCC(C)(C)CCC | 130.231 | 40.613 | 2.6016 | 1 | 0 | |
12,969 | 2.28846 | 2.18717 | 1.79333 | 1.2407 | 67.55 | -0.2397 | 0.0723 | 0.312 | 873.7301 | 0.152388 | -384.903671 | -384.895285 | -384.894341 | -384.93578 | 31.89 | CC1CC2C(O)C12O | CC1CC2C(O)C12O | true | CC1CC2C(C)C12C | C1CC2CC12 | 114.144 | 28.2276 | -0.252 | 2 | 2 |
94,658 | 3.93214 | 0.71614 | 0.64336 | 1.399 | 76.59 | -0.2406 | -0.0307 | 0.2099 | 1,715.7498 | 0.16878 | -440.258123 | -440.248145 | -440.247201 | -440.294903 | 34.55 | CC1OCC1NCC=O | CC1OCC1NCC=O | true | CCCCC1CCC1C | C1COC1 | 129.159 | 33.2687 | -0.4378 | 3 | 1 |
10,681 | 2.30279 | 1.86912 | 1.48633 | 0.6781 | 80.86 | -0.2402 | 0.0549 | 0.2951 | 1,004.9679 | 0.174743 | -311.833819 | -311.824636 | -311.823692 | -311.866902 | 35.005 | CC(C)C1(CC1)C#C | C#CC1(C(C)C)CC1 | false | CCC1(C(C)C)CC1 | C1CC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
52,965 | 5.14048 | 0.80341 | 0.75281 | 1.662 | 88.62 | -0.218 | 0.0288 | 0.2468 | 1,587.7206 | 0.156906 | -385.831733 | -385.822216 | -385.821271 | -385.867316 | 34.424 | CC#CC12CC1C(C)O2 | CC#CC12CC1C(C)O2 | true | CCCC12CC(C)C1C2 | C1OC2CC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
121,379 | 3.95633 | 0.84769 | 0.74644 | 1.0269 | 89.11 | -0.2418 | 0.0233 | 0.2651 | 1,623.7401 | 0.20642 | -388.307516 | -388.29812 | -388.297176 | -388.342145 | 35.422 | CCCC1OCCC=C1 | CCCC1C=CCCO1 | false | CCCC1CCCCC1 | C1=CCOCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
64,964 | 3.42633 | 1.13192 | 0.97421 | 2.8839 | 74.75 | -0.2507 | -0.0295 | 0.2212 | 1,241.4486 | 0.146955 | -439.058924 | -439.050159 | -439.049215 | -439.092811 | 32.826 | OC1(CC1)C(=O)C1CN1 | O=C(C1CN1)C1(O)CC1 | false | CC(C1CC1)C1(C)CC1 | O=C(C1CC1)C1CN1 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
101,344 | 2.47414 | 1.05198 | 0.89927 | 1.8671 | 75.02 | -0.2537 | 0.0644 | 0.3181 | 1,407.0965 | 0.180623 | -461.336107 | -461.325925 | -461.324981 | -461.371711 | 37.209 | CCC1OC1C(O)CO | CCC1OC1C(O)CO | true | CCC(C)C1CC1CC | C1CO1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
129,879 | 4.32056 | 0.98394 | 0.8566 | 2.4848 | 69.76 | -0.2239 | -0.0175 | 0.2064 | 1,281.8684 | 0.102475 | -429.046849 | -429.038797 | -429.037852 | -429.080436 | 28.771 | NC1=CN(CC#N)N=N1 | N#CCn1cc(N)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 123.119 | 30.0474 | -0.61612 | 5 | 1 |
99,321 | 5.40649 | 0.63271 | 0.59025 | 4.5045 | 77.78 | -0.2529 | 0.0236 | 0.2765 | 1,879.318 | 0.170325 | -440.301121 | -440.291234 | -440.29029 | -440.337782 | 35.186 | OCC(=O)NCC1CC1 | O=C(CO)NCC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
44,285 | 3.57207 | 1.95336 | 1.54003 | 5.5386 | 63.45 | -0.2512 | 0.0119 | 0.2631 | 825.1945 | 0.102692 | -436.637435 | -436.631617 | -436.630673 | -436.667648 | 23.946 | O=C1OC2C3C2C2C3N12 | O=C1OC2C3C2C2C3N12 | true | CC1CC2C3C2C2C1C32 | O=C1OC2C3C2C2C3N12 | 123.111 | 26.664 | -0.1824 | 2 | 0 |
117,482 | 6.08747 | 0.60715 | 0.56653 | 5.0325 | 67.15 | -0.2684 | -0.0376 | 0.2308 | 1,855.534 | 0.132222 | -496.124517 | -496.11435 | -496.113406 | -496.161393 | 33.949 | OCCC(=O)COC=O | O=COCC(=O)CCO | false | CCCCC(C)CCC | 132.115 | 28.7258 | -0.8891 | 4 | 1 | |
80,827 | 2.05652 | 1.81929 | 1.62555 | 2.9545 | 67.67 | -0.2274 | -0.0163 | 0.2111 | 958.2751 | 0.134556 | -458.960704 | -458.952412 | -458.951468 | -458.993297 | 31.503 | CC12OC(CC1=O)C2O | CC12OC(CC1=O)C2O | true | CC1CC2CC1(C)C2C | O=C1CC2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
132,113 | 3.11258 | 1.47254 | 1.00038 | 4.2163 | 71.41 | -0.2023 | -0.0625 | 0.1397 | 1,065.8567 | 0.088903 | -494.047281 | -494.039758 | -494.038814 | -494.079263 | 28.624 | NC1=C(F)N=CC(=N)O1 | N=c1cnc(F)c(N)o1 | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.