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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
116,336 | 2.51803 | 1.61773 | 1.25504 | 1.0977 | 74.94 | -0.2304 | 0.0878 | 0.3182 | 1,080.6287 | 0.172181 | -440.244457 | -440.236112 | -440.235168 | -440.277393 | 31.725 | COC1OCCN2CC12 | COC1OCCN2CC12 | true | CCC1CCCC2CC12 | C1CN2CC2CO1 | 129.159 | 32.11 | -0.3267 | 3 | 0 |
131,090 | 5.76741 | 0.79741 | 0.71947 | 2.7796 | 61.41 | -0.3006 | -0.0606 | 0.24 | 1,432.1624 | 0.088369 | -489.851765 | -489.84394 | -489.842996 | -489.886548 | 26.177 | O=COCC1=NON=C1 | O=COCc1cnon1 | false | CCCCC1CCCC1 | c1cnon1 | 128.087 | 25.151 | -0.2574 | 5 | 0 |
103,589 | 3.51263 | 1.06938 | 1.02856 | 4.5997 | 71.08 | -0.2392 | -0.0466 | 0.1926 | 1,198.6403 | 0.134978 | -458.98926 | -458.980627 | -458.979683 | -459.022716 | 32.554 | OCC1(O)CC(=O)C=C1 | O=C1C=CC(O)(CO)C1 | false | CCC1(C)CCC(C)C1 | O=C1C=CCC1 | 128.127 | 30.7996 | -0.7612 | 3 | 2 |
115,824 | 3.28874 | 1.17847 | 1.09212 | 1.7311 | 75.3 | -0.2456 | 0.0811 | 0.3266 | 1,210.0618 | 0.171397 | -440.257334 | -440.248553 | -440.247608 | -440.291458 | 32.536 | COC1CC2(CN2)CO1 | COC1CC2(CN2)CO1 | true | CCC1CCC2(CC2)C1 | C1CC2(CN2)CO1 | 129.159 | 32.0997 | -0.2788 | 3 | 1 |
86,687 | 2.45818 | 1.25936 | 0.93395 | 4.436 | 77.07 | -0.2581 | -0.0394 | 0.2188 | 1,262.6959 | 0.146456 | -401.965016 | -401.95584 | -401.954896 | -401.999659 | 32.787 | CC1CC(C=O)C1C#N | CC1CC(C=O)C1C#N | true | CCC1CC(C)C1CC | C1CCC1 | 123.155 | 32.438 | 0.98108 | 2 | 0 |
1,511 | 8.29055 | 1.12223 | 1.01298 | 1.1385 | 60.94 | -0.2446 | -0.0093 | 0.2353 | 1,142.851 | 0.14558 | -346.875201 | -346.8662 | -346.865256 | -346.909917 | 30.129 | CCC(=O)CCO | CCC(=O)CCO | true | CCCC(C)CC | 102.133 | 27.0008 | 0.3479 | 2 | 1 | |
119,923 | 2.24908 | 1.06499 | 0.87723 | 3.0606 | 83.77 | -0.2451 | 0.0148 | 0.2599 | 1,449.2869 | 0.181327 | -383.260017 | -383.249788 | -383.248844 | -383.295802 | 36.493 | CCCC1C(C#N)N1C | CCCC1C(C#N)N1C | true | CCCC1C(C)C1CC | C1CN1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
105,141 | 2.54187 | 1.2233 | 0.95955 | 4.9926 | 73.9 | -0.256 | -0.0165 | 0.2395 | 1,219.5363 | 0.110444 | -416.745744 | -416.736485 | -416.735541 | -416.779996 | 33.098 | NCC1(OC1C#C)C#N | C#CC1OC1(C#N)CN | false | CCC1CC1(CC)CC | C1CO1 | 122.127 | 31.1044 | -0.76052 | 3 | 1 |
65,998 | 2.80365 | 1.3182 | 1.17535 | 3.2728 | 69.1 | -0.2391 | 0.0215 | 0.2606 | 1,098.4168 | 0.136102 | -455.12734 | -455.11874 | -455.117796 | -455.160799 | 31.884 | NC1(CNC1=O)C1CO1 | NC1(C2CO2)CNC1=O | false | CC1CCC1(C)C1CC1 | O=C1NCC1C1CO1 | 128.131 | 29.6681 | -1.7875 | 3 | 2 |
122,826 | 6.64123 | 0.52674 | 0.49556 | 1.1072 | 81.73 | -0.2547 | 0.0624 | 0.3171 | 2,276.6469 | 0.192353 | -441.499795 | -441.488828 | -441.487884 | -441.537116 | 37.904 | CCCCOC(=N)OC | CCCCOC(=N)OC | true | CCCCCC(C)CC | 131.175 | 35.5957 | 1.38427 | 3 | 1 | |
119,234 | 1.89682 | 1.31471 | 0.89596 | 2.4221 | 76.78 | -0.2413 | -0.0272 | 0.2141 | 1,345.9207 | 0.1684 | -440.255649 | -440.245551 | -440.244607 | -440.290847 | 36.368 | CN1CC1(CCO)C=O | CN1CC1(C=O)CCO | false | CCCC1(CC)CC1C | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
8,042 | 3.49534 | 1.93122 | 1.52613 | 3.4739 | 60.42 | -0.241 | 0.0513 | 0.2923 | 845.2374 | 0.129274 | -420.823795 | -420.816109 | -420.815164 | -420.855752 | 28.727 | OC1CC2(O)COC12 | OC1CC2(O)COC12 | true | CC1CC2(C)CCC12 | C1CC2OCC12 | 116.116 | 25.3136 | -1.1191 | 3 | 2 |
56,373 | 2.02131 | 1.51122 | 1.26409 | 5.2092 | 71.09 | -0.2761 | -0.0037 | 0.2724 | 1,075.4777 | 0.110263 | -416.735266 | -416.726079 | -416.725134 | -416.7692 | 33.193 | NC(C#C)(C#N)C1CO1 | C#CC(N)(C#N)C1CO1 | false | CCC(C)(CC)C1CC1 | C1CO1 | 122.127 | 31.1044 | -0.76052 | 3 | 1 |
41,338 | 3.05873 | 1.89792 | 1.55202 | 1.6967 | 73.3 | -0.2443 | 0.0795 | 0.3238 | 917.8802 | 0.162449 | -423.020673 | -423.01412 | -423.013176 | -423.05122 | 27.878 | C1CC23CCC(OC12)O3 | C1CC23CCC2OC1O3 | false | C1CC23CCC2CC1C3 | C1CC23CCC2OC1O3 | 126.155 | 30.945 | 1.0543 | 2 | 0 |
124,025 | 4.51261 | 1.33383 | 1.11444 | 2.4631 | 73.23 | -0.2438 | 0.0145 | 0.2583 | 1,047.7272 | 0.114697 | -416.759355 | -416.752589 | -416.751645 | -416.790809 | 25.856 | C1OC11CN2N=CC=C12 | c1cc2n(n1)CC21CO1 | false | C1CC2CC3(CC3)C2C1 | c1cc2n(n1)CC21CO1 | 122.127 | 29.857 | 0.1222 | 3 | 0 |
8,083 | 3.37564 | 2.17061 | 1.7249 | 1.2498 | 74.17 | -0.2331 | 0.0826 | 0.3157 | 853.234 | 0.179007 | -349.002302 | -348.995205 | -348.994261 | -349.032932 | 29.189 | CC12CC(C1)CCO2 | CC12CC(CCO1)C2 | false | CC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
92,967 | 2.70223 | 1.47412 | 1.03509 | 1.6505 | 74.87 | -0.2347 | -0.0063 | 0.2284 | 1,149.8059 | 0.149301 | -435.326114 | -435.317383 | -435.316439 | -435.359809 | 32.302 | CC1CN=CN1C(N)=O | CC1CN=CN1C(N)=O | true | CC(C)C1CCCC1C | C1=NCCN1 | 127.147 | 34.2434 | -0.2025 | 2 | 1 |
102,013 | 2.2606 | 1.34796 | 0.93129 | 4.0833 | 73.34 | -0.2645 | -0.073 | 0.1914 | 1,255.884 | 0.134504 | -455.178637 | -455.169167 | -455.168223 | -455.213789 | 32.952 | CCN(C=O)C(=N)C=O | CCN(C=O)C(=N)C=O | true | CCC(C)C(CC)CC | 128.131 | 32.2347 | -0.35913 | 3 | 1 | |
111,426 | 1.93497 | 1.5255 | 0.98624 | 1.6133 | 74.8 | -0.2256 | 0.0756 | 0.3012 | 1,236.6585 | 0.170811 | -440.218352 | -440.209004 | -440.20806 | -440.252698 | 34.561 | OCC1C2NC2C1CO | OCC1C(CO)C2NC12 | false | CCC1C(CC)C2CC12 | C1CC2NC12 | 129.159 | 31.8633 | -1.4426 | 3 | 3 |
126,108 | 7.04573 | 0.67765 | 0.62297 | 3.1591 | 82.12 | -0.2621 | -0.0531 | 0.209 | 1,742.3727 | 0.112718 | -416.787615 | -416.779237 | -416.778293 | -416.822472 | 28.879 | CCC#CC1=NC=NO1 | CCC#Cc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 122.127 | 31.467 | 0.8311 | 3 | 0 |
8,127 | 4.28194 | 1.72831 | 1.44815 | 3.0745 | 69.2 | -0.2455 | 0.0262 | 0.2718 | 899.443 | 0.142977 | -363.874716 | -363.86754 | -363.866596 | -363.90594 | 27.976 | CC12CC1OC(=N)C2 | CC12CC(=N)OC1C2 | false | CC1CC2CC2(C)C1 | N=C1CC2CC2O1 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
28,856 | 3.21991 | 1.46108 | 1.1085 | 3.8929 | 71.83 | -0.2506 | -0.0855 | 0.1652 | 1,024.4294 | 0.090393 | -452.780528 | -452.773481 | -452.772537 | -452.812236 | 26.517 | OC1=CC=NC(=O)C=N1 | O=c1cnc(O)ccn1 | false | CC1CCCC(C)CC1 | O=c1cncccn1 | 124.099 | 29.9668 | -0.4576 | 4 | 1 |
52,147 | 5.78975 | 0.73787 | 0.72957 | 2.7472 | 77.37 | -0.2576 | -0.0286 | 0.229 | 1,572.6596 | 0.158095 | -422.968442 | -422.959946 | -422.959001 | -423.003145 | 30.861 | O=CCOC1C2CC1C2 | O=CCOC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
38,215 | 3.3029 | 1.85312 | 1.50982 | 1.8053 | 74.16 | -0.2483 | 0.013 | 0.2613 | 901.2109 | 0.151911 | -401.935388 | -401.929272 | -401.928328 | -401.965524 | 26.305 | C1C2CC11OC=NC1C2 | C1=NC2CC3CC2(C3)O1 | false | C1CC2CC3CC2(C1)C3 | C1=NC2CC3CC2(C3)O1 | 123.155 | 33.437 | 0.966 | 2 | 0 |
45,691 | 3.64372 | 1.36288 | 1.04127 | 3.69 | 74.07 | -0.2254 | -0.019 | 0.2064 | 1,105.7018 | 0.138159 | -418.021407 | -418.013987 | -418.013042 | -418.053636 | 28.704 | O=C1CN=C2NCC2C1 | O=C1CN=C2NCC2C1 | true | CC1CCC2CCC2C1 | O=C1CN=C2NCC2C1 | 124.143 | 33.4187 | -0.4229 | 3 | 1 |
63,625 | 2.61106 | 1.20204 | 1.13092 | 1.1346 | 90.21 | -0.2088 | 0.0828 | 0.2916 | 1,286.0815 | 0.214918 | -368.376481 | -368.366247 | -368.365303 | -368.411124 | 39.644 | CC1(C)CN1C1(C)CC1 | CC1(C)CN1C1(C)CC1 | true | CC1(C)CC1C1(C)CC1 | C1CC1N1CC1 | 125.215 | 38.424 | 1.6331 | 1 | 0 |
71,426 | 4.80486 | 1.16576 | 1.0642 | 2.2951 | 74.94 | -0.2272 | 0.0322 | 0.2594 | 1,114.6084 | 0.123246 | -400.620471 | -400.612861 | -400.611917 | -400.652232 | 30.306 | OC12CN3C1C2C3C#C | C#CC1C2C3N1CC23O | false | CCC1C2CC3(C)C1C23 | C1C2C3CN1C23 | 121.139 | 31.5548 | -0.9531 | 2 | 1 |
112,183 | 2.43927 | 1.23498 | 1.02549 | 4.3163 | 75.38 | -0.2553 | 0.0124 | 0.2677 | 1,276.1261 | 0.16947 | -440.315827 | -440.305824 | -440.30488 | -440.350703 | 36.304 | CCC1OC(=O)C1(C)N | CCC1OC(=O)C1(C)N | true | CCC1CC(C)C1(C)C | O=C1CCO1 | 129.159 | 32.7634 | 0.0392 | 3 | 1 |
89,650 | 4.90279 | 1.0291 | 0.98208 | 2.0523 | 68.41 | -0.2528 | 0.0537 | 0.3065 | 1,213.2699 | 0.13486 | -458.891968 | -458.883989 | -458.883045 | -458.924909 | 30.196 | OC1CC2(OC12)C1CO1 | OC1CC2(C3CO3)OC12 | false | CC1CC2(C3CC3)CC12 | C1OC1C12CCC1O2 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
10,594 | 3.34466 | 1.72883 | 1.36678 | 2.3131 | 61.21 | -0.272 | -0.0602 | 0.2117 | 878.9601 | 0.094176 | -398.606268 | -398.598823 | -398.597879 | -398.637828 | 27.251 | OC1CC1(C=O)C#N | N#CC1(C=O)CC1O | false | CCC1(CC)CC1C | C1CC1 | 111.1 | 24.7338 | -0.54012 | 3 | 1 |
133,087 | 3.88074 | 1.13124 | 0.88076 | 0.7637 | 71.92 | -0.2376 | -0.0172 | 0.2204 | 1,228.5431 | 0.11322 | -461.972715 | -461.965152 | -461.964208 | -462.005019 | 28.147 | COC1=NC=CC(F)=C1 | COc1cc(F)ccn1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 127.118 | 30.747 | 1.2293 | 2 | 0 |
107,110 | 3.18597 | 1.06394 | 0.9187 | 3.4676 | 72.52 | -0.2506 | -0.0314 | 0.2192 | 1,285.5798 | 0.14622 | -439.036967 | -439.028133 | -439.027189 | -439.071312 | 32.179 | OCC12CN1C(C2)C=O | O=CC1CC2(CO)CN12 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
5,018 | 3.36815 | 2.5412 | 1.44841 | 3.5762 | 56.73 | -0.2405 | -0.0677 | 0.1728 | 763.8581 | 0.07339 | -434.586369 | -434.580327 | -434.579383 | -434.616654 | 22.663 | OC1=NC=COC1=O | O=c1occnc1O | false | CC1CCCCC1C | O=c1cncco1 | 113.072 | 24.4378 | -0.2596 | 4 | 1 |
26,883 | 3.03431 | 1.4349 | 0.98013 | 2.6486 | 79.96 | -0.1968 | -0.0332 | 0.1636 | 1,156.7979 | 0.124187 | -437.933104 | -437.924762 | -437.923818 | -437.96623 | 31.191 | CC1=C(O)OC(=N)C=C1 | Cc1ccc(=N)oc1O | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 125.127 | 30.9645 | 0.77309 | 3 | 2 |
2,466 | 4.27085 | 2.60171 | 2.37208 | 1.8531 | 62.67 | -0.2547 | 0.0908 | 0.3455 | 667.2061 | 0.14988 | -309.720011 | -309.713672 | -309.712728 | -309.749852 | 24.818 | CC1CC2OC2C1 | CC1CC2OC2C1 | true | CC1CC2CC2C1 | C1CC2OC2C1 | 98.145 | 27.059 | 1.1837 | 1 | 0 |
65,912 | 2.43434 | 1.35932 | 1.19273 | 1.5328 | 68.72 | -0.2565 | -0.1042 | 0.1523 | 1,107.0924 | 0.133023 | -458.954713 | -458.945427 | -458.944483 | -458.989807 | 32.177 | CC1(COC1)C(=O)C=O | CC1(C(=O)C=O)COC1 | false | CCC(C)C1(C)CCC1 | C1COC1 | 128.127 | 29.997 | -0.2091 | 3 | 0 |
66,216 | 4.33269 | 0.68464 | 0.65772 | 3.8934 | 80.61 | -0.2637 | 0.0328 | 0.2965 | 1,736.1114 | 0.168848 | -403.146644 | -403.136703 | -403.135759 | -403.182581 | 35.707 | CC1(CC1)OCCC#N | CC1(OCCC#N)CC1 | false | CCCCCC1(C)CC1 | C1CC1 | 125.171 | 33.821 | 1.46918 | 2 | 0 |
41,001 | 3.10056 | 1.9236 | 1.45419 | 1.72 | 79.24 | -0.2465 | 0.0766 | 0.3231 | 930.3986 | 0.162 | -385.797789 | -385.791442 | -385.790498 | -385.828144 | 27.249 | C1C2C3CC4OCC24C13 | C1C2C3CC2C32COC12 | false | C1CC23C1CC1C2CC13 | C1C2C3CC2C32COC12 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
17,037 | 3.83537 | 1.69998 | 1.38047 | 1.1807 | 65.55 | -0.2426 | -0.0385 | 0.2041 | 911.907 | 0.128927 | -383.672785 | -383.665413 | -383.664468 | -383.704562 | 27.357 | CC1C2OC1C2C=O | CC1C2OC1C2C=O | true | CCC1C2CC1C2C | C1C2CC1O2 | 112.128 | 27.379 | 0.2186 | 2 | 0 |
112,863 | 1.88717 | 1.47908 | 0.92737 | 1.5428 | 89.29 | -0.2247 | 0.0243 | 0.249 | 1,380.9502 | 0.204162 | -388.317689 | -388.307534 | -388.30659 | -388.352802 | 37.664 | CCC1OC(C)C=C1C | CCC1OC(C)C=C1C | true | CCC1CC(C)CC1C | C1=CCOC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
56,549 | 2.80269 | 1.01849 | 1.00611 | 3.8137 | 72.56 | -0.2477 | 0.0008 | 0.2485 | 1,273.7019 | 0.147182 | -435.311521 | -435.301371 | -435.300426 | -435.346942 | 36.468 | CC(C#N)C(N)C(N)=O | CC(C#N)C(N)C(N)=O | true | CCC(C)C(C)C(C)C | 127.147 | 31.9468 | -1.04132 | 3 | 2 | |
79,879 | 2.36562 | 1.7068 | 1.38038 | 1.7108 | 82.14 | -0.2345 | 0.0665 | 0.301 | 1,064.8663 | 0.182719 | -387.027778 | -387.019399 | -387.018455 | -387.060141 | 33.155 | CC1C2C3COC3C12C | CC1C2C3COC3C12C | true | CC1C2C3CCC3C12C | C1OC2C1C1CC12 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
22,029 | 3.70281 | 1.2573 | 0.96294 | 2.86 | 80.97 | -0.2286 | -0.0977 | 0.1309 | 1,134.9177 | 0.101461 | -432.784441 | -432.77704 | -432.776096 | -432.816461 | 27.971 | ON=C1C=CN=NC=C1 | ON=c1ccnncc1 | false | CCC1CCCCCC1 | N=c1ccnncc1 | 123.115 | 29.3815 | -0.2335 | 4 | 1 |
88,999 | 3.95038 | 0.7992 | 0.76032 | 1.6805 | 86.68 | -0.2565 | 0.0929 | 0.3494 | 1,625.8275 | 0.205201 | -388.266758 | -388.257157 | -388.256212 | -388.302226 | 35.639 | CC1OC1CC1CCC1 | CC1OC1CC1CCC1 | true | CC1CC1CC1CCC1 | C1CC(CC2CO2)C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
21,117 | 5.18944 | 1.63787 | 1.25454 | 4.3693 | 72.83 | -0.2142 | -0.0531 | 0.1611 | 922.603 | 0.107928 | -374.868767 | -374.86144 | -374.860495 | -374.901033 | 26.118 | CN=C1C=CNN=N1 | CN=c1cc[nH]nn1 | false | CCC1CCCCC1 | N=c1cc[nH]nn1 | 110.12 | 27.8697 | -0.6648 | 3 | 1 |
109,444 | 2.32747 | 1.359 | 0.95808 | 2.5902 | 83.46 | -0.2365 | -0.019 | 0.2174 | 1,295.5778 | 0.180871 | -387.090952 | -387.081625 | -387.080681 | -387.125478 | 35.089 | CCC1C(=O)CC11CC1 | CCC1C(=O)CC12CC2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
59,575 | 2.94284 | 1.18511 | 0.99788 | 1.7613 | 84.72 | -0.2376 | 0.0722 | 0.3098 | 1,302.4632 | 0.205653 | -388.261739 | -388.25255 | -388.251605 | -388.295887 | 35.207 | CC(C)C1CC2OCC12 | CC(C)C1CC2OCC21 | false | CC(C)C1CC2CCC21 | C1CC2OCC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
86,164 | 2.68692 | 1.18107 | 0.88134 | 0.7221 | 95.37 | -0.2235 | -0.0154 | 0.2081 | 1,376.6058 | 0.181423 | -349.953079 | -349.943563 | -349.942619 | -349.987113 | 36.4 | CC1CC(C)C(=C1)C#C | C#CC1=CC(C)CC1C | false | CCC1CC(C)CC1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
40,549 | 3.60593 | 1.19384 | 1.02061 | 1.3309 | 86.21 | -0.2124 | 0.0228 | 0.2352 | 1,226.3254 | 0.173298 | -365.982999 | -365.97525 | -365.974306 | -366.01554 | 30.789 | C1NC1C1=CCC2CC12 | C1=C(C2CN2)C2CC2C1 | false | C1CC1C1CCC2CC21 | C1=C(C2CN2)C2CC2C1 | 121.183 | 36.0877 | 0.9244 | 1 | 1 |
12,820 | 3.44594 | 1.92962 | 1.54368 | 0.7754 | 70.75 | -0.2407 | 0.0739 | 0.3146 | 893.4967 | 0.167615 | -365.046332 | -365.039029 | -365.038085 | -365.07743 | 28.873 | CC12CCOCC1N2 | CC12CCOCC1N2 | true | CC12CCCCC1C2 | C1CC2NC2CO1 | 113.16 | 30.7647 | 0.1372 | 2 | 1 |
71,191 | 2.66818 | 1.63812 | 1.29361 | 4.2012 | 76.92 | -0.2304 | 0.0181 | 0.2485 | 1,027.6796 | 0.147457 | -401.913351 | -401.905579 | -401.904635 | -401.945537 | 30.233 | CC12CC3C(C13)N2C=O | CC12CC3C(C31)N2C=O | false | CCC1C2C3CC1(C)C32 | C1C2NC3C1C23 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
37,063 | 3.28647 | 1.70352 | 1.39396 | 1.8478 | 78.54 | -0.237 | 0.0061 | 0.2431 | 978.6568 | 0.161676 | -385.898253 | -385.89132 | -385.890375 | -385.929088 | 29.082 | C1CC23CC=CC2(C1)O3 | C1=CC23CCCC2(C1)O3 | false | C1CC23CCCC2(C1)C3 | C1=CC23CCCC2(C1)O3 | 122.167 | 34.155 | 1.638 | 1 | 0 |
51,862 | 4.46691 | 0.87376 | 0.76588 | 3.8505 | 73.99 | -0.2368 | -0.016 | 0.2208 | 1,436.4224 | 0.14816 | -439.108212 | -439.099713 | -439.098768 | -439.142565 | 30.499 | O=CCC1CCOC=N1 | O=CCC1CCOC=N1 | true | CCCC1CCCCC1 | C1=NCCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
115,216 | 4.08554 | 0.99627 | 0.84126 | 3.9652 | 72.51 | -0.2526 | 0.0085 | 0.2611 | 1,371.306 | 0.159152 | -460.200348 | -460.191473 | -460.190529 | -460.234388 | 32.358 | CCC1COC(=O)CO1 | CCC1COC(=O)CO1 | true | CCC1CCC(C)CC1 | O=C1COCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
94,610 | 3.42887 | 0.91123 | 0.8032 | 0.9303 | 89.77 | -0.2287 | 0.0849 | 0.3136 | 1,539.3705 | 0.217688 | -368.370801 | -368.36129 | -368.360346 | -368.405564 | 36.151 | CC1CCC1CN1CC1 | CC1CCC1CN1CC1 | true | CC1CCC1CC1CC1 | C1CC(CN2CC2)C1 | 125.215 | 38.328 | 1.3481 | 1 | 0 |
44,551 | 3.54011 | 1.54108 | 1.44917 | 5.3225 | 63.44 | -0.2665 | 0.016 | 0.2825 | 914.0021 | 0.113887 | -457.764227 | -457.757745 | -457.756801 | -457.795388 | 25.503 | O=C1CC2C3OC3C2O1 | O=C1CC2C(O1)C1OC21 | false | CC1CC2C(C1)C1CC21 | O=C1CC2C(O1)C1OC21 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
98,929 | 4.05674 | 0.90097 | 0.74067 | 3.4155 | 78.11 | -0.2445 | -0.0452 | 0.1993 | 1,468.6247 | 0.12348 | -434.0832 | -434.073515 | -434.072571 | -434.118719 | 33.855 | CNC(=O)NC(=N)C#C | C#CC(=N)NC(=O)NC | false | CCC(C)CC(C)CC | 125.131 | 34.1511 | -0.47413 | 2 | 3 | |
128,627 | 2.13178 | 0.9424 | 0.71066 | 3.4777 | 57.48 | -0.291 | -0.0267 | 0.2643 | 1,498.8181 | 0.071944 | -506.039226 | -506.028032 | -506.027088 | -506.081371 | 31.945 | COC1=NC(=O)N=NO1 | COc1nc(=O)nno1 | false | CCC1CCCC(C)C1 | O=c1nconn1 | 129.075 | 24.915 | -1.1666 | 6 | 0 |
75,842 | 2.6464 | 1.66511 | 1.23943 | 1.6175 | 65.16 | -0.2612 | 0.0071 | 0.2683 | 1,002.1602 | 0.123964 | -475.011017 | -475.003076 | -475.002131 | -475.043309 | 30.904 | OC1C(=N)OC2CC12O | N=C1OC2CC2(O)C1O | false | CC1CC2CC2(C)C1C | N=C1CC2CC2O1 | 129.115 | 28.1733 | -1.14183 | 4 | 3 |
125,084 | 2.92749 | 1.34452 | 0.98468 | 2.7864 | 75.83 | -0.2284 | 0.0121 | 0.2405 | 1,187.6571 | 0.137166 | -418.009215 | -418.000915 | -417.999971 | -418.043013 | 29.925 | CC1=C(NN=C1)C1CO1 | Cc1cn[nH]c1C1CO1 | false | CC1CCCC1C1CC1 | c1cc(C2CO2)[nH]n1 | 124.143 | 32.0177 | 0.78942 | 2 | 1 |
126,845 | 3.1125 | 1.30448 | 0.99436 | 3.0725 | 67.87 | -0.2072 | 0.0121 | 0.2194 | 1,173.0957 | 0.123829 | -471.200371 | -471.191352 | -471.190408 | -471.234478 | 32.2 | CCN1N=NC(O)=C1O | CCn1nnc(O)c1O | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 129.119 | 29.0256 | -0.2908 | 5 | 2 |
119,707 | 3.21582 | 0.93065 | 0.84691 | 1.8401 | 78.45 | -0.2328 | 0.058 | 0.2907 | 1,468.9858 | 0.181418 | -424.180416 | -424.171014 | -424.17007 | -424.215117 | 35.022 | CCCC12COC1C2O | CCCC12COC1C2O | true | CCCC12CCC1C2C | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
74,278 | 2.70061 | 1.2513 | 1.0443 | 3.803 | 79.43 | -0.2388 | -0.0433 | 0.1954 | 1,227.257 | 0.156997 | -423.074603 | -423.065103 | -423.064159 | -423.108977 | 35.33 | CC1=CC(C)(O)CC1=O | CC1=CC(C)(O)CC1=O | true | CC1CC(C)(C)CC1C | O=C1C=CCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
67,997 | 2.88746 | 1.84652 | 1.34408 | 3.8748 | 73.1 | -0.2267 | 0.0179 | 0.2446 | 964.4917 | 0.137603 | -417.967581 | -417.960482 | -417.959538 | -417.998759 | 28.767 | CC12OC(=N)C3NC1C23 | CC12OC(=N)C3NC1C32 | false | CC1CC2(C)C3CC1C32 | N=C1OC2C3NC1C32 | 124.143 | 31.4184 | -0.27723 | 3 | 2 |
102,562 | 2.30568 | 1.08093 | 0.91571 | 3.6803 | 75.1 | -0.2511 | 0.0683 | 0.3194 | 1,382.2162 | 0.181022 | -461.332708 | -461.322602 | -461.321657 | -461.367895 | 37.044 | CC1OC1C(CO)CO | CC1OC1C(CO)CO | true | CCC(CC)C1CC1C | C1CO1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
88,431 | 2.0722 | 1.50852 | 1.09734 | 1.6869 | 85.93 | -0.2546 | 0.0832 | 0.3378 | 1,249.886 | 0.203448 | -388.270818 | -388.260657 | -388.259713 | -388.305545 | 38.42 | CC1CC1C1(C)OC1C | CC1CC1C1(C)OC1C | true | CC1CC1C1(C)CC1C | C1CC1C1CO1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
38,042 | 3.64364 | 1.54622 | 1.24066 | 1.9668 | 72.42 | -0.2429 | -0.011 | 0.2319 | 992.0387 | 0.138342 | -421.802766 | -421.796054 | -421.79511 | -421.833936 | 26.732 | C1OCC2=CC3OC3C12 | C1=C2COCC2C2OC12 | false | C1CC2CC3CC3C2C1 | C1=C2COCC2C2OC12 | 124.139 | 31.053 | 0.3402 | 2 | 0 |
116,290 | 2.25109 | 1.1251 | 0.84996 | 1.2956 | 88.17 | -0.2612 | 0.0767 | 0.338 | 1,483.819 | 0.22985 | -389.50685 | -389.496535 | -389.49559 | -389.542531 | 38.309 | CCC1CCCC1CO | CCC1CCCC1CO | true | CCC1CCCC1CC | C1CCCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
106,719 | 2.52727 | 1.57139 | 1.25054 | 2.5275 | 72.39 | -0.2256 | 0.084 | 0.3096 | 1,067.6677 | 0.146643 | -438.995533 | -438.987079 | -438.986135 | -439.028618 | 32.171 | COC12CC1(O)C1NC21 | COC12CC1(O)C1NC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1NC21 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
47,307 | 2.54821 | 1.35842 | 1.03136 | 3.1003 | 75.2 | -0.2463 | -0.0312 | 0.2151 | 1,181.6594 | 0.159958 | -423.079462 | -423.070973 | -423.070029 | -423.114102 | 31.663 | O=C1CCCC(=O)CC1 | O=C1CCCC(=O)CC1 | true | CC1CCCC(C)CC1 | O=C1CCCC(=O)CC1 | 126.155 | 33.099 | 1.0887 | 2 | 0 |
2,787 | 4.38748 | 2.39241 | 1.65451 | 1.6477 | 55.21 | -0.2561 | 0.0144 | 0.2705 | 738.5719 | 0.113208 | -361.692023 | -361.685066 | -361.684122 | -361.723232 | 24.279 | COC1COC1=N | COC1COC1=N | true | CCC1CCC1C | N=C1CCO1 | 101.105 | 24.4757 | 0.00887 | 3 | 1 |
45,716 | 2.51855 | 1.83999 | 1.06322 | 6.3535 | 65.4 | -0.2511 | -0.1277 | 0.1234 | 1,006.259 | 0.07829 | -472.681467 | -472.674259 | -472.673314 | -472.713727 | 26.354 | O=C1NC=CC(=O)C1=O | O=C1C=CNC(=O)C1=O | false | CC1CCCC(C)C1C | O=C1C=CNC(=O)C1=O | 125.083 | 27.2967 | -1.2319 | 3 | 1 |
37,579 | 2.89567 | 2.49744 | 1.88501 | 1.3512 | 76.41 | -0.2082 | 0.0722 | 0.2803 | 799.4657 | 0.152402 | -364.735216 | -364.729729 | -364.728785 | -364.764605 | 24.842 | C1C2C3C2N2C4C1C4C32 | C1C2C3C2N2C4C1C4C32 | true | C1C2C3C2C2C4C1C4C32 | C1C2C3C2N2C4C1C4C32 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
80,341 | 2.17255 | 1.52926 | 1.35145 | 5.4271 | 72.7 | -0.2331 | 0.0011 | 0.2342 | 1,055.4286 | 0.135069 | -417.964131 | -417.955295 | -417.954351 | -417.997387 | 32.816 | CC1C2OC(C#N)C12N | CC1C2OC(C#N)C12N | true | CCC1CC2C(C)C12C | C1OC2CC12 | 124.143 | 30.3564 | -0.37542 | 3 | 1 |
26,086 | 3.03455 | 1.20394 | 1.06515 | 1.7465 | 88.64 | -0.1941 | 0.0503 | 0.2444 | 1,258.0818 | 0.194285 | -367.262566 | -367.25308 | -367.252136 | -367.296466 | 37.022 | CC(C)(C)C1=CC=CN1 | CC(C)(C)c1ccc[nH]1 | false | CC(C)(C)C1CCCC1 | c1cc[nH]c1 | 123.199 | 39.4927 | 2.3122 | 0 | 1 |
34,655 | 3.06166 | 1.13601 | 0.89842 | 1.021 | 94.31 | -0.2202 | -0.016 | 0.2043 | 1,342.7478 | 0.183584 | -349.946315 | -349.93751 | -349.936566 | -349.979623 | 34.497 | C#CC1=CCCCCC1 | C#CC1=CCCCCC1 | true | CCC1CCCCCC1 | C1=CCCCCC1 | 120.195 | 40.001 | 2.5101 | 0 | 0 |
95,095 | 2.36566 | 1.60263 | 1.17652 | 4.965 | 79.55 | -0.2568 | 0.0189 | 0.2757 | 1,105.4084 | 0.160843 | -382.075662 | -382.067441 | -382.066496 | -382.108226 | 31.798 | CC1CCN2CC12C#N | CC1CCN2CC12C#N | true | CCC12CC1CCC2C | C1CC2CN2C1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
108,663 | 2.07171 | 1.40155 | 0.95118 | 1.3717 | 88.79 | -0.2219 | 0.0233 | 0.2452 | 1,339.2744 | 0.205269 | -388.312857 | -388.302673 | -388.301729 | -388.348054 | 37.783 | CC1CCC(C)=C1CO | CC1=C(CO)C(C)CC1 | false | CCC1C(C)CCC1C | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
99,677 | 2.52588 | 1.1838 | 0.86679 | 2.4955 | 72.48 | -0.2603 | 0.0079 | 0.2682 | 1,324.7816 | 0.146395 | -439.055946 | -439.046509 | -439.045565 | -439.091362 | 32.391 | COC(C#N)C1COC1 | COC(C#N)C1COC1 | true | CCC(CC)C1CCC1 | C1COC1 | 127.143 | 30.719 | 0.17138 | 3 | 0 |
26,455 | 4.34167 | 1.09491 | 0.87927 | 3.7172 | 70.11 | -0.2265 | -0.0097 | 0.2168 | 1,227.2667 | 0.113624 | -453.995444 | -453.987486 | -453.986542 | -454.028595 | 28.399 | CN(C=O)C1=COC=N1 | CN(C=O)c1cocn1 | false | CCC(C)C1CCCC1 | c1cocn1 | 126.115 | 30.97 | 0.2672 | 3 | 0 |
92,704 | 2.22883 | 1.54503 | 1.15265 | 1.3579 | 87.14 | -0.2304 | 0.0309 | 0.2613 | 1,203.9719 | 0.204024 | -388.318991 | -388.308864 | -388.30792 | -388.353017 | 39.08 | CC1CC=C(C)C1(C)O | CC1=CCC(C)C1(C)O | false | CC1CCC(C)C1(C)C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
51,203 | 3.85083 | 1.11074 | 0.99964 | 1.9467 | 72.96 | -0.2413 | -0.0268 | 0.2145 | 1,184.6457 | 0.134343 | -421.737152 | -421.729441 | -421.728497 | -421.770361 | 28.895 | O=CCC12CC3C1OC23 | O=CCC12CC3C1OC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
58,466 | 3.16878 | 1.01103 | 0.9681 | 2.0008 | 79.03 | -0.223 | 0.0685 | 0.2916 | 1,365.227 | 0.192075 | -441.458655 | -441.448537 | -441.447593 | -441.493236 | 38.37 | CC(O)C1(O)CN(C)C1 | CC(O)C1(O)CN(C)C1 | true | CC1CC(C)(C(C)C)C1 | C1CNC1 | 131.175 | 34.1276 | -0.9563 | 3 | 2 |
20,676 | 3.35331 | 2.2455 | 1.35605 | 0.7582 | 68.79 | -0.2363 | -0.0544 | 0.1819 | 855.573 | 0.108058 | -378.703299 | -378.696455 | -378.69551 | -378.734282 | 25.634 | CC1=CON=CC1=N | Cc1concc1=N | false | CC1CCCCC1C | N=c1cconc1 | 110.116 | 27.0947 | 0.46249 | 3 | 1 |
64,230 | 3.03361 | 0.97476 | 0.89487 | 5.1187 | 79.49 | -0.2693 | 0.0373 | 0.3066 | 1,370.5735 | 0.169641 | -403.1612 | -403.151639 | -403.150695 | -403.19563 | 35.768 | CC1(O)CCC1CC#N | CC1(O)CCC1CC#N | true | CCCC1CCC1(C)C | C1CCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
96,136 | 2.46872 | 1.61741 | 1.227 | 1.3283 | 84.51 | -0.2364 | 0.08 | 0.3164 | 1,128.5184 | 0.208426 | -388.286866 | -388.278802 | -388.277858 | -388.318835 | 33.352 | CC1CCOC2CC1C2 | CC1CCOC2CC1C2 | true | CC1CCCC2CC1C2 | C1COC2CC(C1)C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
78,943 | 2.65212 | 1.96855 | 1.5062 | 0.9779 | 81.56 | -0.2144 | 0.087 | 0.3014 | 964.7512 | 0.171578 | -365.929028 | -365.9215 | -365.920556 | -365.960468 | 30.782 | CN1C2C3C4C2C1C34C | CN1C2C3C4C2C4(C)C31 | false | CC1C2C3C1C1(C)C2C31 | N1C2C3C1C1C2C31 | 121.183 | 33.916 | 0.5647 | 1 | 0 |
20,249 | 3.60686 | 3.04185 | 2.42772 | 1.8568 | 65.44 | -0.234 | 0.0752 | 0.3092 | 646.4239 | 0.134063 | -346.558466 | -346.553449 | -346.552504 | -346.58719 | 22.075 | C1C2C3C2C2C1OC32 | C1C2OC3C2C2C1C32 | false | C1C2CC3C4C1C2C34 | C1C2OC3C2C2C1C32 | 108.14 | 27.238 | 0.6495 | 1 | 0 |
51,443 | 3.20693 | 1.10677 | 0.90144 | 5.3791 | 70.14 | -0.2434 | -0.0334 | 0.21 | 1,249.681 | 0.122742 | -437.855702 | -437.847374 | -437.846429 | -437.889808 | 29.788 | O=CCC1C2NC2C1=O | O=CCC1C(=O)C2NC12 | false | CCCC1C(C)C2CC12 | O=C1CC2NC12 | 125.127 | 29.8897 | -0.8853 | 3 | 1 |
80,068 | 2.84603 | 1.86097 | 1.65401 | 1.6502 | 78.29 | -0.2337 | 0.0075 | 0.2412 | 906.7242 | 0.162574 | -385.86022 | -385.853659 | -385.852714 | -385.890618 | 28.61 | OC1C2C=CC3CC2C13 | OC1C2C=CC3CC2C31 | false | CC1C2CCC3CC2C31 | C1=CC2CC3C1CC23 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
65,929 | 3.42713 | 1.08475 | 1.08413 | 1.846 | 70.6 | -0.2424 | 0.0507 | 0.2931 | 1,198.4772 | 0.15862 | -460.106286 | -460.097586 | -460.096641 | -460.140397 | 31.796 | OC1(COC1)C1COC1 | OC1(C2COC2)COC1 | false | CC1(C2CCC2)CCC1 | C1OCC1C1COC1 | 130.143 | 30.0778 | -0.6059 | 3 | 1 |
52,821 | 3.50204 | 0.90467 | 0.88557 | 1.7407 | 85.67 | -0.2387 | 0.0291 | 0.2678 | 1,437.4216 | 0.157541 | -385.876333 | -385.8667 | -385.865756 | -385.912385 | 34.915 | CC#CC1(O)CC=CC1 | CC#CC1(O)CC=CC1 | true | CCCC1(C)CCCC1 | C1=CCCC1 | 122.167 | 36.7738 | 1.0908 | 1 | 1 |
130,887 | 3.3224 | 1.36609 | 0.9686 | 3.0962 | 57.11 | -0.2947 | -0.1657 | 0.129 | 1,064.3018 | 0.051273 | -504.699518 | -504.692049 | -504.691104 | -504.733668 | 24.98 | O=CC1=NC(=O)ON=N1 | O=Cc1nnoc(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnno1 | 127.059 | 23.7505 | -1.3627 | 6 | 0 |
5,612 | 3.14715 | 1.78002 | 1.15322 | 0.3657 | 70.99 | -0.1938 | 0.058 | 0.2518 | 1,015.7961 | 0.14248 | -363.895693 | -363.887232 | -363.886288 | -363.92914 | 30.504 | CC1=CNC=C1CO | Cc1c[nH]cc1CO | false | CCC1CCCC1C | c1cc[nH]c1 | 111.144 | 31.4525 | 0.81542 | 1 | 2 |
36,904 | 4.12616 | 0.99911 | 0.89905 | 1.9541 | 78.6 | -0.2326 | 0.0753 | 0.3079 | 1,337.127 | 0.171021 | -403.06305 | -403.054855 | -403.053911 | -403.096625 | 31.381 | C(C1OC2CC12)N1CC1 | C1C2OC(CN3CC3)C12 | false | C1CC1CC1CC2CC12 | C1C2OC(CN3CC3)C12 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
42,150 | 3.62241 | 0.74524 | 0.64648 | 4.3121 | 81.69 | -0.277 | -0.1105 | 0.1665 | 1,627.5846 | 0.088419 | -415.559337 | -415.55069 | -415.549746 | -415.594531 | 29.132 | O=C(C#N)C#CC1CN1 | N#CC(=O)C#CC1CN1 | false | CCC(C)CCC1CC1 | C1CN1 | 120.111 | 30.1867 | -0.94572 | 3 | 1 |
6,876 | 2.68826 | 1.64841 | 1.40653 | 0.8957 | 82.32 | -0.235 | 0.0516 | 0.2866 | 1,029.0143 | 0.174009 | -311.838125 | -311.828549 | -311.827605 | -311.871483 | 35.832 | CC1C(C#C)C1(C)C | C#CC1C(C)C1(C)C | false | CCC1C(C)C1(C)C | C1CC1 | 108.184 | 35.268 | 1.9117 | 0 | 0 |
99,066 | 3.68281 | 0.83819 | 0.75336 | 2.1748 | 76.72 | -0.2541 | 0.0343 | 0.2884 | 1,551.0314 | 0.144457 | -439.09552 | -439.084896 | -439.083952 | -439.132553 | 36.529 | CNC(=O)OC(C)C#C | C#CC(C)OC(=O)NC | false | CCC(C)CC(C)CC | 127.143 | 33.8357 | 0.3641 | 2 | 1 | |
125,326 | 4.48122 | 1.02878 | 0.90181 | 4.4229 | 80.06 | -0.2401 | 0.0053 | 0.2454 | 1,324.2753 | 0.148278 | -398.119304 | -398.11086 | -398.109916 | -398.153864 | 30.595 | CC1=CN(N=N1)C1CC1 | Cc1cn(C2CC2)nn1 | false | CC1CCC(C2CC2)C1 | c1cn(C2CC2)nn1 | 123.159 | 33.03 | 0.92142 | 3 | 0 |
121,529 | 5.227 | 0.4372 | 0.42341 | 3.0861 | 85.68 | -0.2489 | 0.0415 | 0.2904 | 2,581.4631 | 0.179362 | -424.193198 | -424.181656 | -424.180711 | -424.232217 | 39.58 | CC(O)C#CCCCO | CC(O)C#CCCCO | true | CCCCCCC(C)C | 128.171 | 35.7766 | 0.1431 | 2 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.