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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
73,945 | 3.08265 | 1.25762 | 0.90315 | 0.4449 | 76.02 | -0.2539 | -0.082 | 0.1719 | 1,216.1703 | 0.123807 | -437.956747 | -437.947977 | -437.947032 | -437.990672 | 30.984 | CC1=C(CNC1=O)C=O | CC1=C(C=O)CNC1=O | false | CCC1CCC(C)C1C | O=C1C=CCN1 | 125.127 | 31.7737 | -0.3684 | 2 | 1 |
129,762 | 3.56393 | 1.60523 | 1.2372 | 4.4422 | 72.8 | -0.2068 | -0.0117 | 0.1951 | 977.9277 | 0.115114 | -412.908645 | -412.901801 | -412.900857 | -412.939802 | 26.924 | NC1=C2C3CC3N2N=N1 | Nc1nnn2c1C1CC12 | false | CC1CCC2C3CC3C12 | c1nnn2c1C1CC12 | 122.131 | 30.8294 | -0.0977 | 4 | 1 |
107,822 | 3.24282 | 1.45652 | 1.26682 | 1.5272 | 80.65 | -0.2206 | 0.0844 | 0.3049 | 1,092.6124 | 0.18374 | -387.069622 | -387.061698 | -387.060754 | -387.10183 | 31.931 | CCC12CCC3C(O1)C23 | CCC12CCC3C(O1)C32 | false | CCC12CCC3C(C1)C32 | C1CC2C3OC1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
46,821 | 2.63336 | 1.60556 | 1.16375 | 2.7666 | 76.5 | -0.2166 | -0.0204 | 0.1962 | 1,052.0166 | 0.124335 | -400.714357 | -400.706445 | -400.705501 | -400.74668 | 30.684 | O=C1CNC2CC12C#C | C#CC12CC1NCC2=O | false | CCC12CC1CCC2C | O=C1CNC2CC12 | 121.139 | 32.6807 | -0.4494 | 2 | 1 |
14,755 | 10.58583 | 0.59076 | 0.56946 | 4.7361 | 74.17 | -0.265 | 0.0361 | 0.3011 | 1,903.3276 | 0.163838 | -365.077594 | -365.06785 | -365.066906 | -365.113334 | 32.803 | CCOCCCC#N | CCOCCCC#N | true | CCCCCCCC | 113.16 | 31.34 | 1.32668 | 2 | 0 | |
1,843 | 6.59864 | 2.09614 | 1.61117 | 5.8308 | 58.17 | -0.2205 | -0.0004 | 0.2201 | 720.0313 | 0.103848 | -340.687222 | -340.680857 | -340.679913 | -340.717088 | 24.108 | NC1=CC(=O)NC1 | NC1=CC(=O)NC1 | true | CC1CCC(C)C1 | O=C1C=CCN1 | 98.105 | 25.2801 | -1.0412 | 2 | 2 |
65,986 | 2.4941 | 1.40344 | 1.33342 | 3.1079 | 76.75 | -0.2414 | 0.0249 | 0.2663 | 1,090.52 | 0.158695 | -419.167848 | -419.159145 | -419.158201 | -419.201229 | 32.778 | CC1(COC1=N)N1CC1 | CC1(N2CC2)COC1=N | false | CC1CCC1(C)C1CC1 | N=C1OCC1N1CC1 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
116,755 | 4.92812 | 0.64107 | 0.58587 | 3.3182 | 74.18 | -0.253 | -0.0292 | 0.2238 | 1,862.2297 | 0.143824 | -476.220213 | -476.209662 | -476.208718 | -476.258034 | 35.103 | COC=NCC(=O)CO | COC=NCC(=O)CO | true | CCCCCC(C)CC | 131.131 | 32.4608 | -0.7775 | 4 | 1 | |
42,509 | 3.58465 | 1.13749 | 0.97631 | 2.0011 | 78.42 | -0.2432 | -0.0388 | 0.2044 | 1,206.559 | 0.122841 | -400.69134 | -400.682902 | -400.681957 | -400.724798 | 31.33 | O=C1C(CC11CN1)C#C | C#CC1CC2(CN2)C1=O | false | CCC1CC2(CC2)C1C | O=C1CCC12CN2 | 121.139 | 32.6807 | -0.4494 | 2 | 1 |
11,643 | 3.26101 | 1.95533 | 1.53243 | 1.1219 | 76.47 | -0.2174 | 0.0296 | 0.247 | 884.3169 | 0.141306 | -326.613041 | -326.605575 | -326.604631 | -326.644379 | 29.341 | CN1C2CC1(C2)C#C | C#CC12CC(C1)N2C | false | CCC12CC(C1)C2C | C1C2CC1N2 | 107.156 | 32.349 | 0.4662 | 1 | 0 |
9,693 | 3.75962 | 1.28221 | 1.16271 | 1.7184 | 63.88 | -0.2579 | 0.0502 | 0.3081 | 1,078.3889 | 0.152038 | -422.046861 | -422.037542 | -422.036598 | -422.081406 | 33.299 | OCC1CC1(O)CO | OCC1CC1(O)CO | true | CCC1CC1(C)CC | C1CC1 | 118.132 | 27.2284 | -1.278 | 3 | 3 |
82,547 | 3.37896 | 1.27166 | 1.22852 | 1.2938 | 82.15 | -0.2205 | 0.0811 | 0.3016 | 1,144.5982 | 0.182928 | -387.065838 | -387.057573 | -387.056629 | -387.098761 | 32.87 | CC1C2CC3(CC3)OC12 | CC1C2CC3(CC3)OC12 | true | CC1C2CC3(CC3)CC12 | C1C2CC3(CC3)OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
10,756 | 3.35227 | 1.36185 | 1.26545 | 1.3477 | 77.59 | -0.2629 | 0.0741 | 0.337 | 1,098.8445 | 0.198478 | -350.191069 | -350.181388 | -350.180444 | -350.224931 | 36.447 | CC(C)(CO)C1CC1 | CC(C)(CO)C1CC1 | true | CCC(C)(C)C1CC1 | C1CC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
81,931 | 2.44873 | 1.69456 | 1.27382 | 0.9316 | 67.86 | -0.2413 | -0.0293 | 0.2119 | 1,006.8253 | 0.136316 | -458.969931 | -458.961785 | -458.960841 | -459.002449 | 31.349 | OC1C2CC2C(=O)C1O | O=C1C(O)C(O)C2CC12 | false | CC1C(C)C2CC2C1C | O=C1CCC2CC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
91,846 | 3.5281 | 1.17796 | 1.09434 | 2.0536 | 82.31 | -0.2334 | 0.0536 | 0.2869 | 1,169.865 | 0.159461 | -385.859098 | -385.850756 | -385.849812 | -385.891511 | 33.406 | OC1CC2CC2(C1)C#C | C#CC12CC(O)CC1C2 | false | CCC12CC(C)CC1C2 | C1CC2CC2C1 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
132,434 | 3.1924 | 1.37124 | 0.965 | 2.2725 | 73.88 | -0.216 | -0.0369 | 0.1791 | 1,142.2042 | 0.113714 | -458.143022 | -458.135224 | -458.13428 | -458.175541 | 29.13 | CC1=NC=C(F)C(=N)N1 | Cc1ncc(F)c(=N)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1ccnc[nH]1 | 127.122 | 29.1374 | 0.33669 | 2 | 2 |
73,527 | 2.80553 | 1.83283 | 1.41115 | 1.2647 | 73.92 | -0.2147 | -0.0097 | 0.2051 | 945.0809 | 0.138242 | -418.017049 | -418.009661 | -418.008717 | -418.048395 | 29.677 | OC12CCN=C1NC=C2 | OC12C=CNC1=NCC2 | false | CC12CCCC1CCC2 | C1=CC2CCN=C2N1 | 124.143 | 34.1445 | -0.3634 | 3 | 2 |
119,688 | 4.43905 | 1.01769 | 0.93801 | 0.9856 | 83.53 | -0.2377 | 0.0872 | 0.3249 | 1,339.8606 | 0.182837 | -387.02621 | -387.01778 | -387.016836 | -387.05967 | 32.209 | COCC12CC3CC1C23 | COCC12CC3CC1C32 | false | CCCC12CC3CC1C32 | C1C2CC3C1C23 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
74,075 | 2.67163 | 1.49911 | 1.10904 | 3.9481 | 83.27 | -0.2315 | -0.0425 | 0.189 | 1,150.4977 | 0.158718 | -385.928441 | -385.919755 | -385.918811 | -385.961418 | 33.043 | CC1=CC(=O)C2(C)CC12 | CC1=CC(=O)C2(C)CC12 | true | CC1CC(C)C2(C)CC12 | O=C1C=CC2CC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
6,303 | 3.70747 | 1.18043 | 1.02412 | 3.163 | 72.23 | -0.245 | 0.0258 | 0.2707 | 1,187.7433 | 0.139031 | -363.868168 | -363.858398 | -363.857454 | -363.904409 | 33.706 | CC(NC(C)=O)C#C | C#CC(C)NC(C)=O | false | CCC(C)CC(C)C | 111.144 | 32.1117 | 0.1442 | 1 | 1 | |
15,883 | 2.86159 | 1.86498 | 1.25328 | 3.0933 | 65.51 | -0.2618 | 0.0189 | 0.2807 | 973.6608 | 0.142287 | -401.000133 | -400.992065 | -400.991121 | -401.032671 | 29.678 | CC1OC(=N)C1CO | CC1OC(=N)C1CO | true | CCC1C(C)CC1C | N=C1CCO1 | 115.132 | 28.8495 | -0.00913 | 3 | 2 |
74,486 | 3.28255 | 1.24327 | 0.971 | 2.6354 | 77.99 | -0.2442 | -0.0518 | 0.1924 | 1,204.8446 | 0.134766 | -421.850522 | -421.842166 | -421.841222 | -421.883859 | 30.995 | CC1=CC2(CO2)CC1=O | CC1=CC2(CO2)CC1=O | true | CC1CC2(CC2)CC1C | O=C1C=CC2(CO2)C1 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
87,548 | 2.63693 | 1.6195 | 1.20234 | 3.8944 | 70.87 | -0.2329 | -0.035 | 0.1979 | 1,039.2217 | 0.122383 | -437.813278 | -437.805271 | -437.804327 | -437.845918 | 29.785 | CN1CC11C2OC2C1=O | CN1CC12C(=O)C1OC12 | false | CC1CC12C(C)C1CC12 | O=C1C2OC2C12CN2 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
92,873 | 2.32732 | 1.58486 | 1.156 | 3.6523 | 82.2 | -0.2131 | -0.0482 | 0.1649 | 1,137.4735 | 0.170905 | -403.169818 | -403.160922 | -403.159978 | -403.203082 | 33.731 | CC1N(C)CC=CC1=O | CC1C(=O)C=CCN1C | false | CC1CCCC(C)C1C | O=C1C=CCNC1 | 125.171 | 36.239 | 0.4456 | 2 | 0 |
21,873 | 7.17222 | 1.38568 | 1.16131 | 6.1473 | 55.04 | -0.2709 | -0.0424 | 0.2285 | 905.0196 | 0.062973 | -409.676885 | -409.670668 | -409.669724 | -409.707329 | 22.463 | OC1=NC(=NN1)C#N | N#Cc1n[nH]c(O)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 110.076 | 22.7625 | -0.61802 | 4 | 2 |
65,363 | 3.15619 | 0.95914 | 0.93428 | 3.3605 | 82.11 | -0.2616 | 0.0306 | 0.2923 | 1,357.8593 | 0.159674 | -382.053091 | -382.044017 | -382.043073 | -382.087235 | 34.122 | NC1(CC1C1CC1)C#N | N#CC1(N)CC1C1CC1 | false | CCC1(C)CC1C1CC1 | C1CC1C1CC1 | 122.171 | 33.3624 | 0.63738 | 2 | 1 |
75,969 | 2.38884 | 1.97274 | 1.12725 | 2.8579 | 63.94 | -0.2639 | -0.0021 | 0.2619 | 1,014.5681 | 0.114274 | -491.140616 | -491.132772 | -491.131828 | -491.173389 | 28.372 | CN1C(=N)OCOC1=O | CN1C(=N)OCOC1=O | true | CC1CCCC(C)C1C | N=C1NC(=O)OCO1 | 130.103 | 27.9227 | -0.02273 | 4 | 1 |
32,609 | 2.80269 | 1.25275 | 0.92694 | 3.1896 | 71.3 | -0.1861 | 0.0431 | 0.2292 | 1,250.2778 | 0.13556 | -455.199351 | -455.190132 | -455.189188 | -455.233938 | 33.237 | CCN1C=C(O)NC1=O | CCn1cc(O)[nH]c1=O | false | CCC1CC(C)CC1C | O=c1[nH]cc[nH]1 | 128.131 | 32.3915 | -0.0981 | 3 | 2 |
93,013 | 2.80444 | 1.30869 | 0.98731 | 2.0678 | 85.16 | -0.2379 | 0.0132 | 0.251 | 1,255.1701 | 0.183297 | -387.096338 | -387.08796 | -387.087015 | -387.129029 | 33.247 | CC1CC=CC2(CO2)C1 | CC1CC=CC2(CO2)C1 | true | CC1CCCC2(CC2)C1 | C1=CC2(CCC1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
93,041 | 2.77224 | 1.45241 | 1.10545 | 1.4337 | 75.21 | -0.2511 | -0.0047 | 0.2464 | 1,113.2036 | 0.160516 | -423.007484 | -422.999559 | -422.998615 | -423.039698 | 31.508 | OC1CC=CC2OC2C1 | OC1CC=CC2OC2C1 | true | CC1CCCC2CC2C1 | C1=CC2OC2CCC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
109,372 | 2.56571 | 1.37299 | 0.92074 | 2.3242 | 72.39 | -0.235 | -0.0519 | 0.183 | 1,221.8255 | 0.135497 | -458.976921 | -458.968295 | -458.967351 | -459.010571 | 31.273 | OCC1=CCOCC1=O | O=C1COCC=C1CO | false | CCC1CCCCC1C | O=C1C=CCOC1 | 128.127 | 30.9948 | -0.4956 | 3 | 1 |
3,545 | 5.97513 | 2.93734 | 2.52108 | 2.971 | 53.61 | -0.2503 | -0.0161 | 0.2343 | 547.1379 | 0.091679 | -323.329494 | -323.324515 | -323.323571 | -323.358079 | 19.286 | O=C1C2C3CC1N23 | O=C1C2CC3C1N23 | false | CC1C2CC3C1C23 | O=C1C2CC3C1N23 | 95.101 | 22.827 | -0.6058 | 2 | 0 |
100,374 | 2.10647 | 1.1894 | 1.04802 | 3.6646 | 83.54 | -0.2597 | 0.0213 | 0.281 | 1,302.9622 | 0.166755 | -403.112598 | -403.101895 | -403.100951 | -403.148361 | 38.69 | CCC(C)(OC=N)C#C | C#CC(C)(CC)OC=N | false | CCCC(C)(CC)CC | 125.171 | 37.3977 | 1.41197 | 2 | 1 | |
37,912 | 2.65134 | 2.03781 | 1.45747 | 2.3831 | 74.99 | -0.2318 | 0.0336 | 0.2654 | 925.6617 | 0.150904 | -401.92021 | -401.913305 | -401.91236 | -401.952037 | 27.538 | C1C2C3CN=COC1C23 | C1=NCC2C3CC(O1)C23 | false | C1CCC2C3CC(C1)C23 | C1=NCC2C3CC(O1)C23 | 123.155 | 33.319 | 0.6794 | 2 | 0 |
11,900 | 4.67811 | 1.60372 | 1.34395 | 1.3577 | 69.73 | -0.2297 | 0.031 | 0.2607 | 952.0884 | 0.14226 | -363.875341 | -363.867825 | -363.86688 | -363.907355 | 28.174 | CC1=NCC2(CC2)O1 | CC1=NCC2(CC2)O1 | true | CC1CCC2(CC2)C1 | C1=NCC2(CC2)O1 | 111.144 | 31.026 | 0.9676 | 2 | 0 |
47,064 | 3.06622 | 1.52998 | 1.26606 | 4.7935 | 71.04 | -0.2531 | 0.0463 | 0.2994 | 1,025.7895 | 0.150957 | -439.125919 | -439.11855 | -439.117606 | -439.158137 | 28.654 | O=C1NCC2CCC2O1 | O=C1NCC2CCC2O1 | true | CC1CCC2CCC2C1 | O=C1NCC2CCC2O1 | 127.143 | 30.9957 | 0.5048 | 2 | 1 |
61,326 | 5.56721 | 0.56953 | 0.54357 | 2.0121 | 92.44 | -0.247 | -0.0347 | 0.2124 | 1,952.4377 | 0.131849 | -384.649594 | -384.63937 | -384.638426 | -384.686069 | 35.602 | CC(CC#CC#C)C=O | C#CC#CCC(C)C=O | false | CCCCCC(C)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
106,952 | 4.1877 | 1.11217 | 0.99779 | 1.6186 | 70.17 | -0.2618 | 0.0066 | 0.2684 | 1,183.2584 | 0.137695 | -455.129952 | -455.121917 | -455.120973 | -455.162946 | 30.173 | OCC12COC(=N)C1N2 | N=C1OCC2(CO)NC12 | false | CCC12CCC(C)C1C2 | N=C1OCC2NC12 | 128.131 | 30.4192 | -1.30323 | 4 | 3 |
11,435 | 4.45349 | 1.36121 | 1.22722 | 0.8968 | 60.38 | -0.2537 | -0.0331 | 0.2206 | 987.1386 | 0.13013 | -420.892079 | -420.884429 | -420.883484 | -420.924629 | 27.956 | OCC1CC(=O)CO1 | O=C1COC(CO)C1 | false | CCC1CCC(C)C1 | O=C1CCOC1 | 116.116 | 26.4498 | -0.6633 | 3 | 1 |
13,893 | 2.54273 | 1.58709 | 1.18639 | 0.1405 | 85.27 | -0.2569 | 0.0766 | 0.3335 | 1,169.9625 | 0.221631 | -314.271967 | -314.261684 | -314.260739 | -314.306613 | 38.011 | CC(C)C1C(C)C1C | CC(C)C1C(C)C1C | true | CC(C)C1C(C)C1C | C1CC1 | 112.216 | 36.656 | 2.5444 | 0 | 0 |
73,274 | 2.27951 | 1.77674 | 1.35572 | 1.7945 | 77.8 | -0.2427 | 0.0762 | 0.3189 | 1,058.4087 | 0.183632 | -424.222351 | -424.214128 | -424.213184 | -424.254791 | 32.419 | CC12COC1CCCO2 | CC12COC1CCCO2 | true | CC12CCCCC1CC2 | C1COC2COC2C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
15,600 | 2.45629 | 2.25378 | 1.54995 | 3.1229 | 67.35 | -0.2367 | -0.0265 | 0.2102 | 897.1507 | 0.153522 | -384.954483 | -384.946382 | -384.945438 | -384.987323 | 29.217 | CC1CCOC1C=O | CC1CCOC1C=O | true | CCC1CCCC1C | C1CCOC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
107,558 | 2.07548 | 1.61547 | 1.22738 | 1.5824 | 87.55 | -0.2226 | 0.0263 | 0.249 | 1,171.8542 | 0.194446 | -367.211069 | -367.201917 | -367.200973 | -367.244514 | 35.353 | CCC12NC1CC=C2C | CCC12NC1CC=C2C | true | CCC12CC1CCC2C | C1=CC2NC2C1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
32,871 | 5.46348 | 0.77387 | 0.71909 | 1.1661 | 81.58 | -0.2163 | 0.0157 | 0.232 | 1,633.2385 | 0.158185 | -423.047596 | -423.038179 | -423.037234 | -423.082769 | 33.237 | COCC1=CC(C)=CO1 | COCc1cc(C)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.155 | 34.158 | 1.73442 | 2 | 0 |
130,917 | 2.78037 | 1.33073 | 0.89999 | 2.3183 | 60.16 | -0.2966 | -0.1144 | 0.1822 | 1,144.403 | 0.063785 | -488.635856 | -488.628271 | -488.627327 | -488.669114 | 25.282 | O=CC1=NON=C1C=O | O=Cc1nonc1C=O | false | CCC1CCCC1CC | c1cnon1 | 126.071 | 25.073 | -0.3054 | 5 | 0 |
60,365 | 2.85248 | 0.8277 | 0.67021 | 4.4192 | 76.69 | -0.2773 | 0.0161 | 0.2935 | 1,671.1355 | 0.16772 | -440.29063 | -440.279825 | -440.278881 | -440.327368 | 37.918 | CC(O)COC(C)C#N | CC(O)COC(C)C#N | true | CCC(C)CCC(C)C | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
14,086 | 3.67819 | 1.66864 | 1.39319 | 3.2303 | 62.95 | -0.2453 | 0.0316 | 0.2769 | 898.1231 | 0.1185 | -399.795286 | -399.787557 | -399.786612 | -399.827435 | 28.114 | OC1CC11CNC1=O | O=C1NCC12CC2O | false | CC1CCC12CC2C | O=C1NCC12CC2 | 113.116 | 26.0665 | -1.1328 | 2 | 2 |
45,812 | 2.95405 | 1.62529 | 1.11648 | 1.6325 | 72.42 | -0.2395 | -0.0012 | 0.2383 | 1,040.4173 | 0.128206 | -434.097425 | -434.090227 | -434.089283 | -434.129271 | 28.013 | O=C1NC=NC2CC2N1 | O=C1NC=NC2CC2N1 | true | CC1CCCC2CC2C1 | O=C1NC=NC2CC2N1 | 125.131 | 32.3524 | -0.5316 | 2 | 2 |
41,609 | 3.62133 | 1.20884 | 1.09786 | 0.1315 | 89 | -0.2441 | 0.0891 | 0.3332 | 1,226.1825 | 0.208705 | -351.143497 | -351.135539 | -351.134594 | -351.176183 | 32.399 | C1CC2C1C21CCCC1 | C1CCC2(C1)C1CCC12 | false | C1CCC2(C1)C1CCC12 | C1CCC2(C1)C1CCC12 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
29,826 | 3.30013 | 1.39847 | 0.98825 | 2.8309 | 73.6 | -0.2053 | -0.062 | 0.1433 | 1,120.7213 | 0.113458 | -454.003746 | -453.995794 | -453.99485 | -454.036525 | 29.463 | CN1C=C(O)N=CC1=O | Cn1cc(O)ncc1=O | false | CC1CCC(C)C(C)C1 | O=c1cncc[nH]1 | 126.115 | 31.1428 | -0.5141 | 4 | 1 |
81,229 | 2.57134 | 1.85032 | 1.44147 | 2.0399 | 74.8 | -0.2461 | 0.0617 | 0.3078 | 963.5994 | 0.161251 | -422.951372 | -422.944254 | -422.943309 | -422.982401 | 29.694 | OC1C2CC11COC1C2 | OC1C2CC3OCC31C2 | false | CC1C2CC3CCC31C2 | C1C2CC3(COC13)C2 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
9,977 | 3.11218 | 1.42813 | 1.02245 | 4.9938 | 65.37 | -0.2703 | -0.0521 | 0.2183 | 1,065.1787 | 0.092473 | -361.444055 | -361.435537 | -361.434592 | -361.478065 | 28.84 | O=CC(CC#N)C#C | C#CC(C=O)CC#N | false | CCCC(CC)CC | 107.112 | 28.617 | 0.34838 | 2 | 0 | |
92,849 | 2.89183 | 1.47991 | 1.05503 | 0.0681 | 93.65 | -0.1947 | 0.0018 | 0.1965 | 1,195.9498 | 0.184673 | -349.992705 | -349.984469 | -349.983525 | -350.026092 | 32.004 | CC1CC=C2CCC=C12 | CC1CC=C2CCC=C21 | false | CC1CCC2CCCC12 | C1=C2CCC=C2CC1 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
51,069 | 3.85224 | 1.11183 | 1.05933 | 2.8471 | 76.07 | -0.2327 | -0.0235 | 0.2092 | 1,180.3566 | 0.14764 | -401.877692 | -401.869864 | -401.86892 | -401.911056 | 29.373 | O=CCC12C3CN1CC23 | O=CCC12C3CN1CC32 | false | CCCC12C3CC1C2C3 | C1C2C3CN1C23 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
104,986 | 2.39533 | 1.27646 | 1.10752 | 1.8349 | 80.68 | -0.2573 | 0.0781 | 0.3354 | 1,265.3915 | 0.202914 | -425.419834 | -425.409428 | -425.408484 | -425.454455 | 40.039 | CCC1(CO1)C(C)(C)O | CCC1(C(C)(C)O)CO1 | false | CCC1(C(C)(C)C)CC1 | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
91,179 | 2.27992 | 1.76027 | 1.5489 | 1.2391 | 70.5 | -0.2532 | 0.0105 | 0.2638 | 971.114 | 0.148151 | -439.092329 | -439.084364 | -439.083419 | -439.124653 | 30.981 | CC12OC=NC1CC2O | CC12OC=NC1CC2O | true | CC1CC2CCCC12C | C1=NC2CCC2O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
129,064 | 3.67567 | 1.23073 | 0.92201 | 3.6316 | 86.12 | -0.2123 | -0.0496 | 0.1627 | 1,180.2457 | 0.102374 | -395.702435 | -395.694832 | -395.693888 | -395.73456 | 28.972 | N=C1C=NNC(=C1)C#C | C#Cc1cc(=N)cn[nH]1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]nc1 | 119.127 | 32.3774 | -0.12953 | 2 | 2 |
83,388 | 2.737 | 1.73041 | 1.57297 | 2.7311 | 74.8 | -0.2225 | 0.0653 | 0.2878 | 950.452 | 0.160731 | -422.948863 | -422.941644 | -422.940699 | -422.979924 | 30.105 | OC1C2COC11CCC21 | OC1C2COC13CCC23 | false | CC1C2CCC13CCC23 | C1OC23CCC2C1C3 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
12,066 | 3.96717 | 1.67264 | 1.49897 | 2.3566 | 66.98 | -0.2392 | 0.0751 | 0.3143 | 905.952 | 0.152905 | -384.896855 | -384.889057 | -384.888113 | -384.928529 | 30.279 | CC1(CO)OC2CC12 | CC1(CO)OC2CC21 | false | CCC1(C)CC2CC21 | C1OC2CC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
28,373 | 3.18091 | 1.4336 | 0.99508 | 4.1825 | 81.92 | -0.1986 | -0.0428 | 0.1558 | 1,147.501 | 0.124638 | -434.102561 | -434.094242 | -434.093298 | -434.135274 | 31.595 | CC1=NC=C(N)OC1=N | Cc1ncc(N)oc1=N | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 125.131 | 31.5071 | 0.04469 | 4 | 2 |
64,820 | 3.54148 | 1.05222 | 1.0048 | 2.6805 | 72.18 | -0.2427 | -0.031 | 0.2117 | 1,229.826 | 0.145798 | -439.057653 | -439.048883 | -439.047939 | -439.091625 | 33.09 | OC1(CC(=O)C1)C1CN1 | O=C1CC(O)(C2CN2)C1 | false | CC1CC(C)(C2CC2)C1 | O=C1CC(C2CN2)C1 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
82,162 | 2.74008 | 1.65231 | 1.30441 | 1.0894 | 77.73 | -0.2256 | 0.0598 | 0.2854 | 1,043.8723 | 0.171347 | -403.105365 | -403.097217 | -403.096272 | -403.13745 | 32.901 | CC12CC1C(O)C1CN21 | CC12CC1C(O)C1CN12 | false | CC1C2CC2C2(C)CC12 | C1C2CC2N2CC12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
8,482 | 2.88242 | 1.83958 | 1.43418 | 0.3167 | 82.66 | -0.2341 | 0.084 | 0.3181 | 1,014.2781 | 0.199299 | -313.060515 | -313.051594 | -313.05065 | -313.093035 | 34.527 | CC1CC2(C)CC12C | CC1CC2(C)CC12C | true | CC1CC2(C)CC12C | C1CC2CC12 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
24,537 | 4.09686 | 1.76509 | 1.23361 | 3.9762 | 73.68 | -0.2501 | -0.0703 | 0.1797 | 904.3388 | 0.09536 | -411.859812 | -411.854177 | -411.853233 | -411.889768 | 22.372 | N1C=NC=C2N=CN=C12 | c1nc2cnc[nH]c-2n1 | false | C1CCC2CCCC2C1 | c1nc2cnc[nH]c-2n1 | 120.115 | 30.7997 | 0.3045 | 3 | 1 |
103,177 | 1.81419 | 1.46809 | 1.11483 | 1.286 | 88.61 | -0.2468 | 0.0719 | 0.3187 | 1,308.0419 | 0.226834 | -389.494787 | -389.484004 | -389.48306 | -389.529618 | 41.311 | CCC1(O)C(C)CC1C | CCC1(O)C(C)CC1C | true | CCC1(C)C(C)CC1C | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
115,773 | 3.15377 | 0.89686 | 0.76912 | 3.4224 | 80.44 | -0.2449 | -0.0166 | 0.2283 | 1,525.5384 | 0.180346 | -424.21459 | -424.204608 | -424.203664 | -424.25104 | 35.025 | COC1CCC1CC=O | COC1CCC1CC=O | true | CCCC1CCC1CC | C1CCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
130,157 | 5.68912 | 1.01156 | 0.85962 | 3.6858 | 72.23 | -0.1987 | -0.0051 | 0.1936 | 1,270.4249 | 0.11657 | -446.346314 | -446.338435 | -446.337491 | -446.3787 | 29.672 | NC1=NNC(NC=N)=N1 | N=CNc1nc(N)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 126.123 | 33.2015 | -0.59413 | 4 | 4 |
117,028 | 4.48149 | 0.81535 | 0.69585 | 4.5926 | 65.9 | -0.2839 | -0.1359 | 0.148 | 1,524.1336 | 0.096857 | -473.82284 | -473.813146 | -473.812202 | -473.858849 | 31.655 | COCC(=O)C(=O)C#N | COCC(=O)C(=O)C#N | true | CCCC(C)C(C)CC | 127.099 | 27.503 | -0.70542 | 4 | 0 | |
8,152 | 3.72941 | 1.75196 | 1.5894 | 1.3598 | 70.83 | -0.2195 | 0.0711 | 0.2905 | 899.1962 | 0.166264 | -365.05008 | -365.042415 | -365.041471 | -365.081408 | 30.313 | CC12CN1CC(O)C2 | CC12CC(O)CN1C2 | false | CC1CC2CC2(C)C1 | C1CC2CN2C1 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
56,312 | 4.36358 | 0.64799 | 0.60887 | 2.5366 | 75.6 | -0.2583 | 0.0223 | 0.2807 | 1,824.5506 | 0.158053 | -456.379631 | -456.369419 | -456.368475 | -456.416804 | 35.01 | CC(=N)OCCNC=O | CC(=N)OCCNC=O | true | CCCCCCC(C)C | 130.147 | 33.4194 | -0.25383 | 3 | 2 | |
119,630 | 4.0108 | 0.88556 | 0.81318 | 2.011 | 81.51 | -0.2373 | 0.0729 | 0.3102 | 1,481.0835 | 0.196017 | -404.338908 | -404.329888 | -404.328944 | -404.372985 | 34.444 | OCCC12CCCC1N2 | OCCC12CCCC1N2 | true | CCCC12CCCC1C2 | C1CC2NC2C1 | 127.187 | 35.2085 | 0.2633 | 2 | 2 |
49,190 | 3.45319 | 1.35014 | 1.23458 | 3.2865 | 74.94 | -0.2543 | -0.0647 | 0.1896 | 1,045.8139 | 0.137982 | -421.840894 | -421.833823 | -421.832879 | -421.872635 | 27.581 | O=CC1=CC2CCC1O2 | O=CC1=CC2CCC1O2 | true | CCC1CC2CCC1C2 | C1=CC2CCC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
53,896 | 3.10902 | 0.66362 | 0.64104 | 2.1985 | 74.95 | -0.1857 | 0.0164 | 0.2021 | 1,727.4754 | 0.108729 | -453.981069 | -453.970075 | -453.969131 | -454.020131 | 36.719 | NC(=[NH2+])C(C#C)C([O-])=O | C#CC(C(N)=[NH2+])C(=O)[O-] | false | CCC(C(C)C)C(C)C | 126.115 | 28.4498 | -3.898 | 2 | 2 | |
75,503 | 2.59362 | 1.44418 | 1.00824 | 1.8211 | 83.81 | -0.2317 | 0.0239 | 0.2555 | 1,222.9442 | 0.183923 | -387.088544 | -387.080267 | -387.079323 | -387.121101 | 32.846 | CC1=CCCC2OC2C1 | CC1=CCCC2OC2C1 | true | CC1CCCC2CC2C1 | C1=CCC2OC2CC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
83,959 | 2.37591 | 1.74613 | 1.47585 | 2.6706 | 62.64 | -0.2407 | 0.0513 | 0.2921 | 952.2396 | 0.136431 | -496.055959 | -496.048071 | -496.047127 | -496.088085 | 30.48 | OC1C2OCOC1C2O | OC1C2OCOC1C2O | true | CC1C2CCCC1C2C | C1OC2CC(C2)O1 | 132.115 | 26.6266 | -1.5367 | 4 | 2 |
121,857 | 4.18819 | 0.52571 | 0.48266 | 1.8556 | 92.56 | -0.2473 | 0.0415 | 0.2888 | 2,359.7068 | 0.202336 | -388.274807 | -388.262787 | -388.261843 | -388.314567 | 41.061 | CCCCC(O)C#CC | CC#CC(O)CCCC | false | CCCCC(C)CCC | 126.199 | 38.9818 | 1.5608 | 1 | 1 | |
68,222 | 2.9993 | 1.56162 | 1.33609 | 0.1519 | 88.06 | -0.2505 | 0.0836 | 0.3341 | 1,079.5061 | 0.208733 | -351.149432 | -351.141789 | -351.140844 | -351.180727 | 32.871 | CC12CC(C1)C1CC1C2 | CC12CC3CC3C(C1)C2 | false | CC12CC3CC3C(C1)C2 | C1C2CC1C1CC1C2 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
62,178 | 4.90936 | 0.56817 | 0.52474 | 3.5394 | 86.48 | -0.2693 | 0.0322 | 0.3015 | 2,024.6716 | 0.168631 | -366.004451 | -365.993895 | -365.992951 | -366.041011 | 37.378 | CC(CCCC#N)C#C | C#CC(C)CCCC#N | false | CCCCCC(C)CC | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
2 | 293.60975 | 293.54111 | 191.39397 | 1.6256 | 9.46 | -0.257 | 0.0829 | 0.3399 | 26.1563 | 0.034358 | -56.525887 | -56.523026 | -56.522082 | -56.544961 | 6.316 | N | N | true | C | 17.031 | 5.0221 | 0.162 | 1 | 1 | |
69,712 | 4.00275 | 1.36712 | 1.25548 | 5.8037 | 68.27 | -0.2408 | 0.0125 | 0.2532 | 1,016.3835 | 0.124481 | -437.850907 | -437.843619 | -437.842675 | -437.88251 | 28.411 | CC12NC1C1C2OC1=O | CC12NC1C1C(=O)OC12 | false | CC1CC2C1C1CC21C | O=C1OC2C3NC3C12 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
103,943 | 3.0521 | 1.11503 | 1.00105 | 1.4475 | 86.32 | -0.2214 | 0.0814 | 0.3028 | 1,342.0528 | 0.203763 | -388.274299 | -388.264573 | -388.263629 | -388.308801 | 37.559 | CCC1(C)CC2(CC2)O1 | CCC1(C)CC2(CC2)O1 | true | CCC1(C)CC2(CC2)C1 | C1CC2(CC2)O1 | 126.199 | 36.363 | 2.108 | 1 | 0 |
10,107 | 3.19059 | 1.23929 | 0.93019 | 2.821 | 63.09 | -0.2654 | -0.0421 | 0.2233 | 1,181.2115 | 0.115779 | -399.802765 | -399.793704 | -399.79276 | -399.837691 | 29.912 | COC(CC=O)C#N | COC(C#N)CC=O | false | CCCC(CC)CC | 113.116 | 27.091 | 0.11398 | 3 | 0 | |
42,879 | 2.39867 | 1.83771 | 1.59212 | 2.7819 | 69.33 | -0.2473 | -0.0413 | 0.206 | 913.953 | 0.126015 | -437.889039 | -437.882004 | -437.88106 | -437.920488 | 27.306 | O=C1C2CC1OC=NC2 | O=C1C2CN=COC1C2 | false | CC1C2CCCCC1C2 | O=C1C2CN=COC1C2 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
13,012 | 2.69687 | 2.49735 | 1.67095 | 1.7753 | 71.74 | -0.242 | 0.0031 | 0.2452 | 851.0804 | 0.15332 | -347.803273 | -347.795644 | -347.7947 | -347.834633 | 29.613 | CC1C=CC2OC12C | CC1C=CC2OC12C | true | CC1CCC2CC12C | C1=CC2OC2C1 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
121,973 | 6.35457 | 0.54647 | 0.52248 | 4.4231 | 77.54 | -0.2619 | 0.0267 | 0.2886 | 2,068.6956 | 0.168299 | -440.286154 | -440.275324 | -440.27438 | -440.323277 | 37.036 | COCCC(O)CC#N | COCCC(O)CC#N | true | CCCCC(C)CCC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
83,525 | 2.76797 | 1.73913 | 1.59292 | 1.4033 | 72.32 | -0.2511 | 0.0716 | 0.3227 | 930.5319 | 0.16235 | -423.016191 | -423.009247 | -423.008303 | -423.047024 | 29.162 | OC1C2CCC1C1OC21 | OC1C2CCC1C1OC21 | true | CC1C2CCC1C1CC21 | C1CC2CC1C1OC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
104,798 | 2.66471 | 1.34648 | 1.11626 | 2.5256 | 74.67 | -0.2319 | 0.0613 | 0.2931 | 1,153.3836 | 0.171216 | -440.224793 | -440.215932 | -440.214988 | -440.258071 | 34.196 | OCC1(CO)CC2NC12 | OCC1(CO)CC2NC21 | false | CCC1(CC)CC2CC21 | C1CC2NC12 | 129.159 | 31.9333 | -1.2985 | 3 | 3 |
126,836 | 5.08857 | 0.9331 | 0.83627 | 5.7064 | 70.98 | -0.2685 | -0.0693 | 0.1991 | 1,347.237 | 0.11272 | -450.123622 | -450.115348 | -450.114404 | -450.157825 | 28.359 | CCN1N=NC(C=O)=N1 | CCn1nnc(C=O)n1 | false | CCC1CCC(CC)C1 | c1nn[nH]n1 | 126.119 | 28.8785 | -0.4945 | 5 | 0 |
6,317 | 3.52972 | 1.19128 | 1.00925 | 2.3576 | 65.39 | -0.2511 | -0.0203 | 0.2308 | 1,166.5127 | 0.139562 | -401.052176 | -401.042738 | -401.041794 | -401.087424 | 32.578 | CC(CC(N)=O)C=O | CC(C=O)CC(N)=O | false | CCC(C)CC(C)C | 115.132 | 29.0394 | -0.3032 | 2 | 1 | |
117,349 | 3.68666 | 0.77314 | 0.72162 | 1.7988 | 79.9 | -0.2227 | 0.0177 | 0.2405 | 1,699.6055 | 0.191688 | -441.520498 | -441.509404 | -441.508459 | -441.557777 | 38.875 | CNCC(=O)OC(C)C | CNCC(=O)OC(C)C | true | CCCC(C)CC(C)C | 131.175 | 35.1547 | 0.1574 | 3 | 1 | |
11,090 | 8.94707 | 1.07578 | 1.03 | 4.2337 | 65.6 | -0.2812 | -0.0207 | 0.2605 | 1,075.0305 | 0.094406 | -361.411687 | -361.404152 | -361.403208 | -361.444323 | 26.612 | C#CC1CC(O1)C#N | C#CC1CC(C#N)O1 | false | CCC1CC(CC)C1 | C1COC1 | 107.112 | 27.724 | 0.30068 | 2 | 0 |
34,045 | 3.20334 | 1.37024 | 1.17828 | 2.5473 | 69.24 | -0.2764 | 0.0189 | 0.2953 | 1,047.5745 | 0.125997 | -437.878468 | -437.871038 | -437.870094 | -437.910428 | 28.333 | N#CC12CC1OCOC2 | N#CC12COCOC1C2 | false | CCC12CCCCC1C2 | C1OCC2CC2O1 | 125.127 | 28.355 | 0.27298 | 3 | 0 |
131,347 | 4.39245 | 1.124 | 0.96158 | 3.3484 | 67.89 | -0.2288 | 0.0145 | 0.2433 | 1,181.4969 | 0.115013 | -450.122771 | -450.115219 | -450.114275 | -450.156212 | 27.998 | OC1=NNC(=N1)N1CC1 | Oc1n[nH]c(N2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1n[nH]c(N2CC2)n1 | 126.119 | 30.2605 | -0.6697 | 4 | 2 |
92,319 | 2.40184 | 1.87735 | 1.23583 | 1.9128 | 67.04 | -0.2553 | -0.046 | 0.2093 | 997.926 | 0.135855 | -458.964421 | -458.956614 | -458.95567 | -458.997063 | 29.761 | OC1CC2OCC(=O)C12 | O=C1COC2CC(O)C12 | false | CC1CCC2CC(C)C12 | O=C1COC2CCC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
9,502 | 2.8542 | 1.67364 | 1.52261 | 2.6441 | 68.41 | -0.2427 | -0.0196 | 0.2231 | 938.9454 | 0.151438 | -384.940037 | -384.931179 | -384.930234 | -384.973485 | 31.934 | CC1(CCC1O)C=O | CC1(C=O)CCC1O | false | CCC1(C)CCC1C | C1CCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
100,296 | 1.82098 | 1.3939 | 1.08509 | 2.1895 | 84.65 | -0.2502 | 0.0715 | 0.3217 | 1,328.4894 | 0.22553 | -426.626254 | -426.614598 | -426.613653 | -426.662622 | 43.185 | CCC(C)(OC)C(C)O | CCC(C)(OC)C(C)O | true | CCC(C)(CC)C(C)C | 132.203 | 37.3858 | 1.1823 | 2 | 1 | |
84,143 | 2.59493 | 1.43598 | 1.06499 | 2.8133 | 70.53 | -0.2434 | 0.0034 | 0.2468 | 1,126.6962 | 0.125168 | -434.104399 | -434.095883 | -434.094939 | -434.137909 | 31.372 | CC1N=C(N)OC1C#N | CC1N=C(N)OC1C#N | true | CCC1CC(C)CC1C | C1=NCCO1 | 125.131 | 31.5704 | -0.38802 | 4 | 1 |
113,615 | 3.78276 | 0.67922 | 0.60479 | 3.6675 | 89.16 | -0.2463 | -0.0636 | 0.1827 | 1,815.2007 | 0.145151 | -401.895984 | -401.886149 | -401.885205 | -401.932172 | 33.879 | CCN1CC1C#CC=O | CCN1CC1C#CC=O | true | CCCCC1CC1CC | C1CN1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
36,003 | 2.07331 | 1.35986 | 0.85939 | 5.133 | 75.07 | -0.2773 | 0.0171 | 0.2944 | 1,285.4875 | 0.122023 | -400.699154 | -400.689959 | -400.689014 | -400.73408 | 32.496 | C#CC(CC#N)C1CO1 | C#CC(CC#N)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
35,018 | 3.07006 | 1.29334 | 1.09606 | 1.5697 | 84.25 | -0.2329 | 0.0073 | 0.2402 | 1,127.4958 | 0.122427 | -363.495053 | -363.486731 | -363.485787 | -363.527683 | 32.157 | C#CC1N2CCC12C#C | C#CC1N2CCC12C#C | true | CCC1C2CCC12CC | C1CN2CC12 | 117.151 | 35.508 | 0.0795 | 1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.