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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
16,773 | 4.12086 | 1.55868 | 1.40168 | 2.6487 | 66.65 | -0.2374 | 0.0821 | 0.3195 | 939.6587 | 0.155144 | -384.922971 | -384.915631 | -384.914687 | -384.954911 | 28.243 | OCC1CC2CC2O1 | OCC1CC2CC2O1 | true | CCC1CC2CC2C1 | C1CC2CC2O1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
59,995 | 2.3903 | 1.11589 | 0.85546 | 2.2217 | 85.95 | -0.2361 | 0.0718 | 0.308 | 1,471.1885 | 0.215356 | -405.525049 | -405.514236 | -405.513292 | -405.561481 | 39.619 | CC(C)OC(C)C1CN1 | CC(C)OC(C)C1CN1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 129.203 | 37.4737 | 0.7717 | 2 | 1 |
119,611 | 4.2453 | 0.90394 | 0.83067 | 2.3543 | 78.74 | -0.2513 | 0.0828 | 0.3342 | 1,471.0877 | 0.182234 | -424.218363 | -424.209336 | -424.208392 | -424.25263 | 33.504 | CCCC12COCC1O2 | CCCC12COCC1O2 | true | CCCC12CCCC1C2 | C1OCC2OC12 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
65,581 | 3.37862 | 1.23692 | 1.20183 | 1.3697 | 80.05 | -0.2577 | 0.0548 | 0.3125 | 1,115.9064 | 0.158549 | -385.854803 | -385.84643 | -385.845486 | -385.887221 | 33.234 | CC1(CC2OC2C1)C#C | C#CC1(C)CC2OC2C1 | false | CCC1(C)CC2CC2C1 | C1CC2OC2C1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
132,854 | 3.01197 | 1.35903 | 0.94186 | 1.3182 | 74.39 | -0.2122 | -0.0507 | 0.1615 | 1,154.2389 | 0.111998 | -461.942855 | -461.935088 | -461.934144 | -461.975172 | 29.485 | CC1=CC(F)=COC1=N | Cc1cc(F)coc1=N | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 127.118 | 29.2577 | 1.20659 | 2 | 1 |
99,736 | 1.96952 | 1.34084 | 0.87963 | 5.9524 | 78.51 | -0.2475 | 0.0269 | 0.2744 | 1,381.3976 | 0.193941 | -441.527698 | -441.51752 | -441.516576 | -441.562747 | 37.986 | CC(C)C(C[NH3+])C([O-])=O | CC(C)C(C[NH3+])C(=O)[O-] | false | CCC(C(C)C)C(C)C | 131.175 | 31.0901 | -1.7496 | 2 | 1 | |
15,953 | 3.10154 | 1.90164 | 1.34636 | 1.7061 | 70.71 | -0.2506 | 0.041 | 0.2915 | 922.6945 | 0.129201 | -346.536988 | -346.529433 | -346.528489 | -346.568824 | 28.702 | C#CC1CCC11CO1 | C#CC1CCC12CO2 | false | CCC1CCC12CC2 | C1CC2(C1)CO2 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
36,388 | 6.03205 | 0.67103 | 0.65545 | 4.6992 | 76.05 | -0.2753 | 0.0234 | 0.2987 | 1,654.9294 | 0.121783 | -400.702721 | -400.693433 | -400.692489 | -400.738178 | 32.627 | C#CCC1OC1CC#N | C#CCC1OC1CC#N | true | CCCC1CC1CCC | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
85,759 | 3.24076 | 1.19572 | 1.01598 | 4.1959 | 75.39 | -0.2743 | 0.034 | 0.3083 | 1,179.3391 | 0.149302 | -401.96043 | -401.952355 | -401.95141 | -401.993143 | 31.094 | OC1CC(C#N)C2CC12 | N#CC1CC(O)C2CC12 | false | CCC1CC(C)C2CC12 | C1CC2CC2C1 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
84,351 | 3.2663 | 1.272 | 1.02159 | 3.6904 | 77.74 | -0.2647 | -0.0016 | 0.2631 | 1,174.3452 | 0.147683 | -401.973837 | -401.965144 | -401.9642 | -402.007105 | 32.726 | CC1C=CC(C#N)C1O | CC1C=CC(C#N)C1O | true | CCC1CCC(C)C1C | C1=CCCC1 | 123.155 | 33.4138 | 0.69298 | 2 | 1 |
124,133 | 7.01669 | 0.73556 | 0.6714 | 4.3141 | 86.95 | -0.2243 | -0.0044 | 0.2199 | 1,662.1986 | 0.123973 | -396.912921 | -396.903766 | -396.902822 | -396.949232 | 30.965 | CC#CC1=CN(C)N=N1 | CC#Cc1cn(C)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 121.143 | 33.555 | 0.1865 | 3 | 0 |
43,191 | 2.54275 | 1.68458 | 1.22577 | 2.9611 | 80.54 | -0.2326 | -0.0172 | 0.2154 | 1,067.0643 | 0.159796 | -385.872659 | -385.864752 | -385.863808 | -385.905333 | 30.613 | O=C1C2CCC2C11CC1 | O=C1C2CCC2C12CC2 | false | CC1C2CCC2C12CC2 | O=C1C2CCC2C12CC2 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
27,899 | 1.98538 | 1.92032 | 0.98803 | 1.4672 | 73.83 | -0.2634 | -0.0376 | 0.2258 | 1,165.2185 | 0.124588 | -434.158992 | -434.150339 | -434.149395 | -434.194385 | 30.286 | CC1=NC(O)=NC(C)=N1 | Cc1nc(C)nc(O)n1 | false | CC1CC(C)CC(C)C1 | c1ncncn1 | 125.131 | 30.9658 | 0.19404 | 4 | 1 |
51,228 | 3.81056 | 1.27999 | 1.16825 | 2.8488 | 72.83 | -0.2295 | 0.0188 | 0.2482 | 1,073.7552 | 0.137326 | -417.946118 | -417.938708 | -417.937763 | -417.978647 | 28.485 | O=CNC12CN3CC1C23 | O=CNC12CN3CC1C32 | false | CCCC12CC3CC1C32 | C1C2C3CN1C23 | 124.143 | 30.7817 | -1.2012 | 2 | 1 |
32,486 | 6.67527 | 0.8724 | 0.77744 | 4.6868 | 75.95 | -0.2158 | -0.0704 | 0.1454 | 1,402.092 | 0.112666 | -453.977494 | -453.969167 | -453.968223 | -454.010828 | 29.491 | CNC1=COC(C=O)=N1 | CNc1coc(C=O)n1 | false | CCC1CCC(CC)C1 | c1cocn1 | 126.115 | 31.4372 | 0.5288 | 4 | 1 |
53,491 | 3.59516 | 0.78772 | 0.75406 | 3.2304 | 80.98 | -0.2505 | -0.0287 | 0.2218 | 1,587.0011 | 0.153943 | -423.017223 | -423.005944 | -423.005 | -423.056191 | 38.379 | CC#CCC(C)(O)C=O | CC#CCC(C)(O)C=O | true | CCCCC(C)(C)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
118,175 | 1.8087 | 1.32771 | 0.83121 | 6.8469 | 79 | -0.2359 | 0.0386 | 0.2744 | 1,426.2396 | 0.194647 | -441.526711 | -441.516657 | -441.515713 | -441.56271 | 36.951 | CC(CC[NH3+])CC([O-])=O | CC(CC[NH3+])CC(=O)[O-] | false | CCCC(C)CC(C)C | 131.175 | 31.1601 | -1.6055 | 2 | 1 | |
24,430 | 3.38776 | 1.55823 | 1.1112 | 1.4884 | 78.05 | -0.186 | 0.0293 | 0.2152 | 1,072.9391 | 0.15178 | -401.985105 | -401.978083 | -401.977139 | -402.016393 | 28.499 | C1CNC2=C(C1)OC=C2 | c1cc2c(o1)CCCN2 | false | C1CCC2CCCC2C1 | c1cc2c(o1)CCCN2 | 123.155 | 35.5187 | 1.6377 | 2 | 1 |
29,212 | 3.22581 | 1.38818 | 0.97081 | 6.3352 | 69.59 | -0.2087 | -0.0309 | 0.1778 | 1,111.658 | 0.101126 | -473.881615 | -473.873624 | -473.87268 | -473.913813 | 30.564 | NC1=CC(=O)OC=C1O | Nc1cc(=O)occ1O | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 127.099 | 31.0552 | -0.0724 | 4 | 2 |
117,285 | 4.71431 | 0.67765 | 0.59939 | 5.3849 | 78.68 | -0.2445 | 0.0108 | 0.2553 | 1,858.2408 | 0.17054 | -436.526113 | -436.51565 | -436.514706 | -436.562508 | 37.301 | CCCC(=N)NC(N)=O | CCCC(=N)NC(N)=O | true | CCCC(C)CC(C)C | 129.163 | 35.3538 | 0.43207 | 2 | 3 | |
448 | 6.60272 | 3.33567 | 2.39369 | 2.8451 | 52.83 | -0.235 | -0.0124 | 0.2226 | 547.0211 | 0.120921 | -270.47247 | -270.466895 | -270.465951 | -270.501576 | 20.712 | O=C1CCCC1 | O=C1CCCC1 | true | CC1CCCC1 | O=C1CCCC1 | 84.118 | 23.475 | 1.1295 | 1 | 0 |
7,031 | 6.86293 | 1.07405 | 0.94138 | 7.5775 | 60.5 | -0.2519 | -0.0299 | 0.2221 | 1,145.8925 | 0.094952 | -431.962017 | -431.953702 | -431.952758 | -431.99594 | 27.706 | N=CNC(=O)NC=O | N=CNC(=O)NC=O | true | CCCC(C)CCC | 115.092 | 26.5151 | -0.95093 | 3 | 3 | |
54,043 | 2.47387 | 1.13883 | 0.83116 | 4.417 | 70.59 | -0.2902 | -0.058 | 0.2322 | 1,323.0318 | 0.110071 | -416.852883 | -416.843275 | -416.84233 | -416.88878 | 32.441 | CC(=O)C(CC#N)C#N | CC(=O)C(C#N)CC#N | false | CCCC(CC)C(C)C | 122.127 | 30.014 | 0.62886 | 3 | 0 | |
31,953 | 3.19008 | 0.97014 | 0.81571 | 1.2738 | 88.4 | -0.1777 | 0.0508 | 0.2285 | 1,502.0019 | 0.183472 | -383.305438 | -383.295615 | -383.29467 | -383.341092 | 35.805 | CCC1=CC=C(NC)N1 | CCc1ccc(NC)[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 124.187 | 39.7174 | 1.6188 | 1 | 2 |
35,915 | 2.75532 | 1.51991 | 1.20393 | 4.7273 | 75 | -0.2691 | 0.0319 | 0.301 | 1,059.8316 | 0.15034 | -401.952138 | -401.94455 | -401.943606 | -401.984396 | 29.399 | N#CC1COCC2CC12 | N#CC1COCC2CC12 | true | CCC1CCCC2CC12 | C1CC2CC2CO1 | 123.155 | 31.519 | 0.79248 | 2 | 0 |
47,154 | 3.32632 | 1.13479 | 0.85502 | 4.0955 | 71.9 | -0.2608 | -0.0378 | 0.223 | 1,257.4622 | 0.113564 | -416.87528 | -416.867043 | -416.866099 | -416.909181 | 29.304 | O=C1NCC=C1CC#N | N#CCC1=CCNC1=O | false | CCCC1CCCC1C | O=C1C=CCN1 | 122.127 | 31.3227 | -0.04372 | 2 | 1 |
85,595 | 2.90962 | 1.41845 | 0.99981 | 2.3721 | 71.19 | -0.2319 | -0.0001 | 0.2318 | 1,150.1574 | 0.136927 | -455.182181 | -455.17365 | -455.172706 | -455.215851 | 30.712 | CN1CC(=O)OCC1=N | CN1CC(=O)OCC1=N | true | CC1CCC(C)C(C)C1 | N=C1COC(=O)CN1 | 128.131 | 31.3157 | -0.54773 | 3 | 1 |
9,565 | 4.46302 | 1.32312 | 1.2321 | 2.6812 | 70.37 | -0.2689 | -0.0062 | 0.2627 | 987.7715 | 0.105532 | -341.538063 | -341.529923 | -341.528978 | -341.570421 | 29.468 | CC1(NC1C#C)C#N | C#CC1NC1(C)C#N | false | CCC1CC1(C)CC | C1CN1 | 106.128 | 29.7747 | -0.12632 | 2 | 1 |
58,694 | 3.12805 | 1.01065 | 0.85379 | 1.4992 | 71.85 | -0.2528 | -0.0305 | 0.2223 | 1,362.7539 | 0.15591 | -460.148619 | -460.138884 | -460.13794 | -460.183795 | 35.358 | CC(O)C1(CC=O)CO1 | CC(O)C1(CC=O)CO1 | true | CCCC1(C(C)C)CC1 | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
52,115 | 3.88425 | 0.89721 | 0.81799 | 3.5606 | 81.06 | -0.2433 | 0.0336 | 0.2769 | 1,444.0661 | 0.171727 | -403.147189 | -403.138327 | -403.137383 | -403.182303 | 32.722 | O=CNCC12CC1CC2 | O=CNCC12CCC1C2 | false | CCCCC12CCC1C2 | C1CC2CC12 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
83,051 | 2.57212 | 1.4641 | 1.21266 | 1.07 | 88.19 | -0.2224 | 0.0126 | 0.235 | 1,117.8764 | 0.158665 | -348.724142 | -348.715646 | -348.714701 | -348.756729 | 33.493 | CC1C2CC=CC12C#C | C#CC12C=CCC1C2C | false | CCC12CCCC1C2C | C1=CC2CC2C1 | 118.179 | 37.677 | 1.8318 | 0 | 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 |
34,794 | 2.49779 | 1.52045 | 1.11706 | 3.8334 | 68 | -0.2933 | -0.0333 | 0.26 | 1,042.4555 | 0.089112 | -415.551127 | -415.543821 | -415.542877 | -415.583212 | 27.07 | N#CC1C2CC1(O2)C#N | N#CC1C2CC1(C#N)O2 | false | CCC1C2CC1(CC)C2 | C1C2CC1O2 | 120.111 | 26.937 | 0.19106 | 3 | 0 |
45,796 | 2.71041 | 1.65193 | 1.20433 | 3.1674 | 79.01 | -0.2334 | 0.0018 | 0.2351 | 1,050.9583 | 0.14966 | -401.936208 | -401.9286 | -401.927656 | -401.968575 | 29.96 | N=C1CC=CC2CC2O1 | N=C1CC=CC2CC2O1 | true | CC1CCCC2CC2C1 | N=C1CC=CC2CC2O1 | 123.155 | 34.4637 | 1.32867 | 2 | 1 |
25,074 | 3.3949 | 1.68751 | 1.25511 | 4.0431 | 71.96 | -0.1919 | 0.0196 | 0.2115 | 957.3972 | 0.115013 | -416.793862 | -416.787153 | -416.786209 | -416.824919 | 26.702 | O=C1NC=C2C3CC3N12 | O=c1[nH]cc2n1C1CC21 | false | CC1CCC2C3CC3C12 | O=c1[nH]cc2n1C1CC21 | 122.127 | 31.4477 | 0.2184 | 2 | 1 |
110,010 | 2.00357 | 1.518 | 0.99421 | 1.5711 | 87.73 | -0.2333 | 0.0257 | 0.259 | 1,301.4143 | 0.205454 | -388.314735 | -388.30495 | -388.304006 | -388.348996 | 37.474 | CCC1C(O)CC=C1C | CCC1C(C)=CCC1O | false | CCC1C(C)CCC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
83,123 | 2.03752 | 1.77822 | 1.40475 | 2.3553 | 75.34 | -0.2349 | -0.009 | 0.2259 | 1,040.8865 | 0.158935 | -423.050686 | -423.041961 | -423.041017 | -423.083809 | 33.207 | CC12C(O)C1CCC2=O | CC12C(=O)CCC1C2O | false | CC1CCC2C(C)C12C | O=C1CCC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
12,520 | 2.82073 | 2.27423 | 1.6841 | 0.2683 | 81.85 | -0.2103 | -0.033 | 0.1774 | 858.8287 | 0.155964 | -310.689698 | -310.682514 | -310.68157 | -310.720638 | 28.436 | CC1C=CC=CC=C1 | CC1C=CC=CC=C1 | true | CC1CCCCCC1 | C1=CC=CCC=C1 | 106.168 | 36.584 | 2.3047 | 0 | 0 |
85,975 | 3.25322 | 1.03646 | 0.97769 | 0.9314 | 90.32 | -0.2221 | 0.0865 | 0.3086 | 1,386.7283 | 0.216323 | -368.376678 | -368.366948 | -368.366004 | -368.411385 | 37.65 | CC1CC(C)(C1)N1CC1 | CC1CC(C)(N2CC2)C1 | false | CC1CC(C)(C2CC2)C1 | C1CC(N2CC2)C1 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
39,801 | 3.55475 | 1.46827 | 1.1961 | 1.8752 | 65.87 | -0.2594 | 0.0521 | 0.3115 | 1,006.6564 | 0.110828 | -457.617946 | -457.610907 | -457.609963 | -457.649354 | 27.572 | C1OC11C2OC1C21CO1 | C1OC12C1OC2C12CO2 | false | C1C2C3(CC3)C1C21CC1 | C1OC12C1OC2C12CO2 | 126.111 | 26.027 | -0.6946 | 3 | 0 |
131,521 | 3.04744 | 1.55385 | 1.13567 | 1.6804 | 73.95 | -0.241 | 0.0109 | 0.2519 | 1,055.1893 | 0.139633 | -418.031425 | -418.024046 | -418.023101 | -418.063325 | 28.805 | OC1CCC2=NNC=C12 | OC1CCc2n[nH]cc21 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCC2 | 124.143 | 31.8685 | 0.3893 | 2 | 2 |
55,878 | 3.27358 | 0.97156 | 0.81432 | 1.7004 | 74.53 | -0.2551 | -0.0241 | 0.231 | 1,391.6822 | 0.133526 | -418.004032 | -417.994623 | -417.993679 | -418.039348 | 32.86 | CC(=O)CN1CC1C#N | CC(=O)CN1CC1C#N | true | CCC1CC1CC(C)C | C1CN1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
49,773 | 2.19553 | 1.62726 | 1.00275 | 2.7693 | 74.74 | -0.2454 | -0.0287 | 0.2167 | 1,131.1808 | 0.114435 | -413.008574 | -413.000424 | -412.99948 | -413.042473 | 28.523 | N=CN1C=NCC1C#N | N#CC1CN=CN1C=N | false | CCC1CCCC1CC | C1=NCCN1 | 122.131 | 33.3827 | -0.17045 | 3 | 1 |
27,290 | 3.09743 | 1.60744 | 1.08449 | 3.5201 | 75.71 | -0.1722 | 0.0511 | 0.2233 | 1,072.2975 | 0.139396 | -418.025144 | -418.017639 | -418.016695 | -418.056997 | 29.307 | OC1=C2NCCN2C=C1 | Oc1ccn2c1NCC2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCN2 | 124.143 | 34.5865 | 0.6192 | 3 | 2 |
105,944 | 4.4771 | 1.33932 | 1.28698 | 1.9332 | 70.45 | -0.2359 | 0.0772 | 0.3131 | 1,013.1906 | 0.135867 | -421.721084 | -421.714058 | -421.713114 | -421.752667 | 27.831 | COC12C3C1C1OC3C21 | COC12C3C4OC3C1C42 | false | CCC12C3C4CC3C1C42 | O1C2C3C1C1C2C31 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
111,964 | 3.29729 | 1.20279 | 0.93883 | 4.1682 | 70.89 | -0.2503 | -0.0243 | 0.226 | 1,229.2282 | 0.136601 | -455.188362 | -455.179541 | -455.178597 | -455.222429 | 31.262 | CN1C=NC(CO)C1=O | CN1C=NC(CO)C1=O | true | CCC1CCC(C)C1C | O=C1CN=CN1 | 128.131 | 32.1358 | -1.1524 | 3 | 1 |
61,982 | 3.56152 | 0.70762 | 0.60773 | 3.905 | 82.22 | -0.2474 | 0.0293 | 0.2766 | 1,796.7059 | 0.167957 | -403.157781 | -403.146761 | -403.145817 | -403.195468 | 38.821 | CC(CCC(N)=O)C#C | C#CC(C)CCC(N)=O | false | CCC(C)CCC(C)C | 125.171 | 36.4254 | 0.5212 | 1 | 1 | |
7,035 | 7.08725 | 0.82461 | 0.76668 | 0.6112 | 61.05 | -0.2547 | -0.0469 | 0.2079 | 1,372.1393 | 0.102336 | -419.705362 | -419.696383 | -419.695439 | -419.742415 | 28.778 | O=CCC(=O)CC=O | O=CCC(=O)CC=O | true | CCCC(C)CCC | 114.1 | 26.369 | -0.2665 | 3 | 0 | |
22,191 | 2.42093 | 0.78035 | 0.59883 | 1.0885 | 91.25 | -0.2271 | -0.0193 | 0.2077 | 1,896.0791 | 0.167297 | -403.096304 | -403.085038 | -403.084094 | -403.134618 | 38.469 | CCCC(=NO)C#CC | CC#CC(CCC)=NO | false | CCCC(CC)CCC | 125.171 | 37.5795 | 1.64 | 2 | 1 | |
30,783 | 3.26298 | 1.2319 | 0.90867 | 0.359 | 80.91 | -0.1727 | 0.0509 | 0.2237 | 1,292.6799 | 0.15918 | -419.220827 | -419.210964 | -419.21002 | -419.256022 | 35.047 | COC1=C(N)N(C)C=C1 | COc1ccn(C)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 36.3774 | 0.6159 | 3 | 1 |
9,685 | 4.44949 | 1.09125 | 1.00142 | 1.6652 | 79.08 | -0.2533 | 0.0892 | 0.3425 | 1,301.8156 | 0.197569 | -350.206091 | -350.195998 | -350.195054 | -350.24137 | 36.224 | CCC1OC1(C)CC | CCC1OC1(C)CC | true | CCC1CC1(C)CC | C1CO1 | 114.188 | 33.86 | 1.9639 | 1 | 0 |
131,940 | 2.79708 | 1.62446 | 1.02898 | 3.7199 | 65.62 | -0.2209 | -0.0807 | 0.1401 | 1,043.6781 | 0.089939 | -489.821933 | -489.814601 | -489.813657 | -489.853941 | 27.532 | NC1=COC=C1N(=O)=O | Nc1cocc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1ccoc1 | 128.087 | 29.7748 | 0.77 | 4 | 1 |
95,215 | 2.42442 | 1.72065 | 1.18916 | 0.4709 | 81.61 | -0.2147 | 0.0824 | 0.2971 | 1,120.5641 | 0.195373 | -404.325254 | -404.316691 | -404.315746 | -404.358092 | 34.072 | CC1OCC2CN2C1C | CC1OCC2CN2C1C | true | CC1CCC2CC2C1C | C1CN2CC2CO1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
77,508 | 1.96418 | 1.77544 | 1.30342 | 2.8283 | 63.94 | -0.2398 | 0.0573 | 0.2971 | 1,029.6906 | 0.133437 | -496.03422 | -496.025078 | -496.024133 | -496.067241 | 34.934 | OC1C2(O)CC1(O)C2O | OC1C2(O)CC1(O)C2O | true | CC1C2(C)CC1(C)C2C | C1C2CC1C2 | 132.115 | 26.5302 | -2.4123 | 4 | 4 |
44,846 | 3.43429 | 1.68717 | 1.54037 | 3.9014 | 72.36 | -0.2491 | 0.0242 | 0.2733 | 905.2131 | 0.139954 | -417.987794 | -417.981604 | -417.98066 | -418.018101 | 26.302 | N=C1OC2CC1N1CC21 | N=C1OC2CC1N1CC21 | true | CC1CC2CC1C1CC21 | N=C1OC2CC1N1CC21 | 124.143 | 31.4987 | -0.18103 | 3 | 1 |
53,530 | 3.47966 | 0.7657 | 0.7107 | 1.3845 | 92.04 | -0.2336 | 0.0635 | 0.2972 | 1,726.8157 | 0.191469 | -367.176102 | -367.164996 | -367.164051 | -367.213731 | 39.26 | CC#CCC1(C)NC1C | CC#CCC1(C)NC1C | true | CCCCC1(C)CC1C | C1CN1 | 123.199 | 39.0697 | 1.1502 | 1 | 1 |
38,820 | 3.11405 | 1.78905 | 1.27689 | 1.9256 | 76.08 | -0.2376 | 0.0235 | 0.2611 | 982.8922 | 0.150429 | -401.927462 | -401.920546 | -401.919602 | -401.958825 | 27.884 | C1C2CC3CN=COC123 | C1=NCC2CC3CC23O1 | false | C1CCC23CC2CC3C1 | C1=NCC2CC3CC23O1 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
118,968 | 2.33517 | 1.04275 | 0.99539 | 0.9853 | 89.71 | -0.2508 | 0.0805 | 0.3313 | 1,441.0384 | 0.227167 | -389.479304 | -389.468592 | -389.467648 | -389.514728 | 39.831 | COCC1(C)CCC1C | COCC1(C)CCC1C | true | CCCC1(C)CCC1C | C1CCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
51,212 | 3.3685 | 1.35808 | 1.27324 | 3.7631 | 73.34 | -0.2416 | 0.0176 | 0.2592 | 1,036.6531 | 0.136641 | -417.930762 | -417.923225 | -417.922281 | -417.963819 | 28.624 | O=CNC12CN3C1CC23 | O=CNC12CN3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3CN2C13 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
13,638 | 6.26017 | 0.79435 | 0.74885 | 0.1426 | 84.47 | -0.2382 | 0.0649 | 0.303 | 1,583.9331 | 0.175175 | -311.838514 | -311.828694 | -311.82775 | -311.874994 | 34.18 | CC#CCC1CC1C | CC#CCC1CC1C | true | CCCCC1CC1C | C1CC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
4,543 | 3.94779 | 1.73205 | 1.22226 | 2.1404 | 67.9 | -0.1945 | 0.0525 | 0.247 | 976.2318 | 0.130875 | -379.972694 | -379.964421 | -379.963477 | -380.005705 | 29.446 | CN1C=C(C)N=C1O | Cc1cn(C)c(O)n1 | false | CC1CC(C)C(C)C1 | c1c[nH]cn1 | 112.132 | 29.6098 | 0.43412 | 3 | 1 |
38,889 | 3.55838 | 1.5152 | 1.20037 | 1.0362 | 82.11 | -0.2268 | 0.0133 | 0.2401 | 1,059.1097 | 0.161309 | -385.861507 | -385.854405 | -385.853461 | -385.892825 | 29.207 | C1C2OC3CCC3=CC12 | C1=C2CCC2OC2CC12 | false | C1CC2CC3CC3CC12 | C1=C2CCC2OC2CC12 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
37,375 | 2.87881 | 2.01057 | 1.82479 | 1.2423 | 75.76 | -0.2193 | 0.0843 | 0.3036 | 861.2292 | 0.164073 | -385.875923 | -385.869961 | -385.869017 | -385.905766 | 26.718 | C1C2C1C1CC3C(O1)C23 | C1C2C3CC4C(O3)C4C12 | false | C1C2C3CC4C(C3)C4C12 | C1C2C3CC4C(O3)C4C12 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
61,383 | 2.99446 | 0.84361 | 0.80803 | 1.1888 | 68.9 | -0.2607 | -0.0885 | 0.1722 | 1,454.1339 | 0.120945 | -475.067503 | -475.057715 | -475.05677 | -475.103814 | 33.028 | CC(NC(=O)C=O)C=O | CC(C=O)NC(=O)C=O | false | CCC(C)CC(C)CC | 129.115 | 29.7327 | -1.1111 | 3 | 1 | |
22,024 | 2.55273 | 1.59714 | 0.98336 | 3.2102 | 74.54 | -0.1978 | -0.0462 | 0.1516 | 1,101.6889 | 0.10124 | -469.930835 | -469.922984 | -469.92204 | -469.962997 | 30.002 | NC1=CON=CC1=NO | Nc1concc1=NO | false | CCC1CCCCC1C | N=c1cconc1 | 127.103 | 28.2649 | -0.4533 | 5 | 2 |
105,775 | 2.21918 | 1.51013 | 1.18134 | 1.703 | 69.83 | -0.2593 | 0.0261 | 0.2854 | 1,099.7765 | 0.134638 | -458.913603 | -458.904787 | -458.903843 | -458.947455 | 32.443 | OCC1(COCO1)C#C | C#CC1(CO)COCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 128.127 | 30.5538 | -0.645 | 3 | 1 |
64,525 | 3.81757 | 1.44121 | 1.29733 | 3.2773 | 65.67 | -0.246 | -0.0405 | 0.2055 | 959.3478 | 0.111581 | -457.695146 | -457.688146 | -457.687202 | -457.726476 | 27.723 | OC1(C=O)C2C3OC1C23 | O=CC1(O)C2OC3C2C31 | false | CCC1(C)C2CC3C2C31 | C1C2OC3C1C23 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
132,582 | 3.20002 | 1.39718 | 0.97842 | 1.0483 | 67.76 | -0.2467 | -0.0377 | 0.2091 | 1,119.7727 | 0.100621 | -478.0364 | -478.028595 | -478.027651 | -478.069322 | 28.563 | CC1=NC=C(O)C(F)=N1 | Cc1ncc(O)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
51,420 | 4.99482 | 1.06615 | 1.0484 | 5.2709 | 70.54 | -0.2406 | -0.0162 | 0.2244 | 1,144.5058 | 0.125354 | -437.845165 | -437.837868 | -437.836924 | -437.877455 | 27.727 | O=COC1C2NC1C=C2 | O=COC1C2C=CC1N2 | false | CCCC1C2CCC1C2 | C1=CC2CC1N2 | 125.127 | 30.7887 | -0.5618 | 3 | 1 |
3,049 | 8.77999 | 1.21604 | 1.13227 | 3.7887 | 62.81 | -0.2472 | 0.0338 | 0.281 | 1,026.5195 | 0.137255 | -325.789564 | -325.782058 | -325.781114 | -325.822285 | 26.35 | O=CNCC1CC1 | O=CNCC1CC1 | true | CCCCC1CC1 | C1CC1 | 99.133 | 26.7907 | 0.1424 | 1 | 1 |
69,902 | 2.93259 | 1.51881 | 1.15701 | 2.8225 | 74.16 | -0.2197 | -0.0265 | 0.1932 | 1,053.7698 | 0.134301 | -421.761097 | -421.753116 | -421.752172 | -421.79329 | 31.275 | OC12CC1C1CC21C=O | O=CC12CC1C1CC12O | false | CCC12CC1C1CC12C | C1C2C1C1CC21 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
43,597 | 3.27448 | 1.38756 | 1.11207 | 4.6465 | 65.78 | -0.2885 | -0.0156 | 0.2729 | 1,041.5765 | 0.10211 | -436.722004 | -436.714834 | -436.71389 | -436.754028 | 26.737 | O=C1OC(C#N)C2CC12 | N#CC1OC(=O)C2CC12 | false | CCC1CC(C)C2CC12 | O=C1OCC2CC12 | 123.111 | 27.09 | 0.07148 | 3 | 0 |
2,510 | 3.40959 | 2.35867 | 1.45933 | 4.3677 | 51.87 | -0.3184 | -0.0403 | 0.2781 | 775.2676 | 0.076999 | -339.426816 | -339.419476 | -339.418532 | -339.458581 | 24.111 | COC(C#N)C#N | COC(C#N)C#N | true | CCC(CC)CC | 96.089 | 22.023 | 0.04856 | 3 | 0 | |
39,914 | 4.14868 | 1.47123 | 1.33974 | 2.4526 | 80.45 | -0.2212 | -0.0459 | 0.1754 | 974.9877 | 0.136266 | -384.562159 | -384.555552 | -384.554608 | -384.592871 | 27.573 | C1OC11C=C2CC3C2C13 | C1=C2CC3C2C3C12CO2 | false | C1C2CC3(CC3)C3C1C23 | C1=C2CC3C2C3C12CO2 | 120.151 | 31.853 | 0.9613 | 1 | 0 |
14,614 | 13.0444 | 0.62143 | 0.60736 | 3.2247 | 64.4 | -0.2671 | -0.0391 | 0.228 | 1,691.9474 | 0.116055 | -399.800008 | -399.790995 | -399.790051 | -399.835502 | 29.08 | O=CCCOCC#N | N#CCOCCC=O | false | CCCCCCCC | 113.116 | 27.113 | 0.11558 | 3 | 0 | |
122,537 | 4.15316 | 0.57818 | 0.54657 | 1.0214 | 83.85 | -0.2428 | 0.0819 | 0.3247 | 2,083.6461 | 0.203547 | -425.394352 | -425.383433 | -425.382489 | -425.431546 | 38.534 | COC1CC1CCCO | COC1CC1CCCO | true | CCCCC1CC1CC | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
52,998 | 3.15152 | 0.94672 | 0.83622 | 1.822 | 91.66 | -0.2117 | 0.0392 | 0.2508 | 1,490.4427 | 0.169961 | -365.954118 | -365.944495 | -365.943551 | -365.990051 | 35.02 | CC#CC12NC1CC2C | CC#CC12NC1CC2C | true | CCCC12CC1CC2C | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
125,634 | 2.34454 | 1.56182 | 0.96692 | 1.7209 | 70.92 | -0.2098 | 0.0422 | 0.252 | 1,180.3029 | 0.13696 | -455.169159 | -455.16039 | -455.159445 | -455.202582 | 32.456 | CC1=NNC(O)=C1CO | Cc1n[nH]c(O)c1CO | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 128.131 | 30.9123 | -0.08398 | 3 | 3 |
46,357 | 3.34167 | 1.13731 | 0.99229 | 3.4216 | 81.13 | -0.2352 | 0.0336 | 0.2688 | 1,272.6403 | 0.172265 | -403.162621 | -403.154083 | -403.153138 | -403.19733 | 31.505 | O=C1CCN1C1CCC1 | O=C1CCN1C1CCC1 | true | CC1CCC1C1CCC1 | O=C1CCN1C1CCC1 | 125.171 | 33.969 | 0.7712 | 1 | 0 |
94,353 | 2.69867 | 1.10569 | 1.0173 | 3.6444 | 78.02 | -0.2362 | -0.0204 | 0.2158 | 1,270.846 | 0.157111 | -423.004986 | -422.995933 | -422.994989 | -423.039376 | 33.116 | CC1COC11CC1C=O | CC1COC12CC2C=O | false | CCC1CC12CCC2C | C1CC2(CC2)O1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
14,019 | 4.91539 | 1.14453 | 1.06662 | 1.9416 | 75.55 | -0.2392 | 0.0721 | 0.3114 | 1,187.4327 | 0.176555 | -348.970041 | -348.961579 | -348.960635 | -349.00332 | 31.09 | CCC1CC11COC1 | CCC1CC12COC2 | false | CCC1CC12CCC2 | C1CC12COC2 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
15,168 | 4.8094 | 0.95046 | 0.8342 | 2.9426 | 75.48 | -0.2421 | 0.0282 | 0.2703 | 1,397.2934 | 0.16414 | -365.036685 | -365.0275 | -365.026556 | -365.071633 | 31.827 | COC=NCC1CC1 | COC=NCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 113.16 | 33.092 | 1.0711 | 2 | 0 |
126,761 | 2.58373 | 1.35243 | 0.949 | 1.8336 | 74.94 | -0.2288 | 0.0352 | 0.2639 | 1,264.5495 | 0.148126 | -435.315188 | -435.305998 | -435.305053 | -435.349926 | 32.886 | CCN1N=C(C)N=C1O | CCn1nc(C)nc1O | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 127.147 | 32.0978 | 0.31202 | 4 | 1 |
36,671 | 3.28906 | 0.78923 | 0.67421 | 4.8268 | 79.69 | -0.264 | 0.0108 | 0.2748 | 1,609.7678 | 0.13486 | -380.822229 | -380.812949 | -380.812005 | -380.857372 | 33.222 | C#CCCC1NC1C#N | C#CCCC1NC1C#N | true | CCCCC1CC1CC | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
2,457 | 6.53238 | 2.60058 | 2.15573 | 4.7548 | 49.47 | -0.2547 | 0.0455 | 0.3002 | 592.3067 | 0.092029 | -360.540793 | -360.535441 | -360.534497 | -360.569796 | 20.538 | O=C1NC2CC2O1 | O=C1NC2CC2O1 | true | CC1CC2CC2C1 | O=C1NC2CC2O1 | 99.089 | 21.8097 | -0.1329 | 2 | 1 |
82,394 | 2.46732 | 1.67839 | 1.13458 | 1.4028 | 80.58 | -0.2258 | 0.0157 | 0.2415 | 1,115.4059 | 0.171833 | -403.130478 | -403.122011 | -403.121066 | -403.163244 | 33.149 | CC1=CCN2CC2C1O | CC1=CCN2CC2C1O | true | CC1CCC2CC2C1C | C1=CCN2CC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
33,498 | 2.65047 | 1.17799 | 0.90666 | 2.7825 | 77.7 | -0.2443 | 0.029 | 0.2733 | 1,291.3608 | 0.146003 | -401.859801 | -401.850786 | -401.849842 | -401.894213 | 33.316 | C#CC1(CC2CO2)CN1 | C#CC1(CC2CO2)CN1 | true | CCC1(CC2CC2)CC1 | C1NC1CC1CO1 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
15,884 | 2.8416 | 1.87595 | 1.25236 | 3.7586 | 60.44 | -0.2761 | 0.0021 | 0.2781 | 959.256 | 0.130071 | -420.902774 | -420.894738 | -420.893793 | -420.935452 | 28.864 | CC1OC(=O)C1CO | CC1OC(=O)C1CO | true | CCC1C(C)CC1C | O=C1CCO1 | 116.116 | 26.1298 | -0.4598 | 3 | 1 |
52,836 | 2.14932 | 1.08743 | 0.98531 | 0.2071 | 95 | -0.2362 | 0.062 | 0.2982 | 1,438.1235 | 0.2034 | -351.135831 | -351.124956 | -351.124012 | -351.173004 | 39.286 | CC#CC1(C)CCC1C | CC#CC1(C)CCC1C | true | CCCC1(C)CCC1C | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
109,163 | 3.09791 | 1.05047 | 0.86123 | 1.4826 | 87.74 | -0.2229 | 0.0356 | 0.2585 | 1,429.3999 | 0.205187 | -388.30618 | -388.296132 | -388.295188 | -388.340974 | 37.693 | CC1CC=C(CO)C1C | CC1CC=C(CO)C1C | true | CCC1CCC(C)C1C | C1=CCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
47,201 | 2.63149 | 1.68771 | 1.15553 | 2.6494 | 79.22 | -0.2403 | -0.0246 | 0.2157 | 1,070.2126 | 0.149591 | -401.962065 | -401.954392 | -401.953447 | -401.994236 | 29.997 | O=C1CCC=CC11CN1 | O=C1CCC=CC12CN2 | false | CC1CCCCC12CC2 | O=C1CCC=CC12CN2 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
28,310 | 5.14367 | 1.29145 | 1.03898 | 3.1035 | 76.09 | -0.1858 | -0.0248 | 0.161 | 1,078.0418 | 0.115661 | -416.856663 | -416.849883 | -416.848938 | -416.88766 | 26.922 | OC1=CN2CC=CC2=N1 | Oc1cn2c(n1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cc2nccn2C1 | 122.127 | 32.9258 | 0.6155 | 3 | 1 |
20,853 | 6.78954 | 1.31653 | 1.11788 | 2.8472 | 60.88 | -0.2515 | -0.0053 | 0.2463 | 1,026.6311 | 0.106798 | -415.858458 | -415.851128 | -415.850183 | -415.890565 | 26.199 | CCC1=NOC(=N)O1 | CCc1noc(=N)o1 | false | CCC1CCC(C)C1 | N=c1ocno1 | 114.104 | 24.0017 | 0.30947 | 4 | 1 |
96,532 | 2.35181 | 1.57823 | 1.02215 | 3.6603 | 76.25 | -0.2551 | 0.0143 | 0.2695 | 1,178.2321 | 0.17279 | -440.299635 | -440.291164 | -440.29022 | -440.332782 | 32.784 | OC1CCCCOC1=N | N=C1OCCCCC1O | false | CC1CCCCCC1C | N=C1CCCCCO1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
122,374 | 4.32704 | 0.86207 | 0.80978 | 2.0486 | 80.06 | -0.258 | 0.082 | 0.34 | 1,486.463 | 0.183021 | -424.160161 | -424.151468 | -424.150524 | -424.194772 | 32.784 | OCCOC1C2CC1C2 | OCCOC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
72,093 | 2.87152 | 1.73555 | 1.57037 | 1.3991 | 73.57 | -0.2173 | 0.0848 | 0.3021 | 950.3798 | 0.161424 | -423.01793 | -423.010714 | -423.00977 | -423.049202 | 29.248 | CC12CC3COC1C2O3 | CC12CC3COC1C2O3 | true | CC12CC3CCC1C2C3 | C1OC2C3CC1OC32 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
48,557 | 3.99172 | 1.49687 | 1.36214 | 4.1594 | 72.56 | -0.2377 | -0.0376 | 0.2 | 949.4049 | 0.125327 | -400.69865 | -400.691995 | -400.691051 | -400.729826 | 26.325 | O=CC12C3C4CC1N2C34 | O=CC12C3C4CC1N2C43 | false | CCC12C3CC4C(C41)C32 | C1C2C3C2N2C1C32 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
74,510 | 2.88279 | 1.27423 | 1.00281 | 3.4139 | 83.67 | -0.2295 | -0.0132 | 0.2163 | 1,229.2179 | 0.15879 | -385.912946 | -385.904514 | -385.90357 | -385.945882 | 32.268 | CC1=CC2(CC2C1)C=O | CC1=CC2(C=O)CC2C1 | false | CCC12CC(C)CC1C2 | C1=CC2CC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
10,937 | 4.36671 | 1.45146 | 1.33659 | 1.8866 | 74.95 | -0.2357 | 0.0354 | 0.2711 | 980.5232 | 0.140963 | -326.649777 | -326.64199 | -326.641046 | -326.681558 | 29.987 | CC12CN1C(C2)C#C | C#CC1CC2(C)CN12 | false | CCC1CC2(C)CC12 | C1CN2CC12 | 107.156 | 32.349 | 0.4662 | 1 | 0 |
130,883 | 2.25734 | 0.88849 | 0.67128 | 0.5273 | 54.97 | -0.2811 | -0.1128 | 0.1682 | 1,508.5798 | 0.047839 | -504.830174 | -504.819423 | -504.818479 | -504.872319 | 30.107 | O=CC1=NC(=O)N=NO1 | O=Cc1nc(=O)nno1 | false | CCC1CCCC(C)C1 | O=c1nconn1 | 127.059 | 23.7505 | -1.3627 | 6 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.