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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
120,900 | 5.64771 | 0.65857 | 0.63781 | 2.7006 | 79.83 | -0.258 | 0.0728 | 0.3308 | 1,768.4603 | 0.181219 | -424.188233 | -424.178774 | -424.17783 | -424.223259 | 34.929 | OCCC1CC2(CO2)C1 | OCCC1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CO2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
113,041 | 3.18016 | 0.86209 | 0.74552 | 2.0132 | 85.32 | -0.243 | 0.052 | 0.295 | 1,593.7177 | 0.180309 | -387.049093 | -387.039151 | -387.038207 | -387.084916 | 36.329 | CCC1CC(CC#C)O1 | C#CCC1CC(CC)O1 | false | CCCC1CC(CC)C1 | C1COC1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
124,605 | 2.5282 | 1.37907 | 1.11593 | 3.3283 | 80.59 | -0.2473 | 0.0165 | 0.2638 | 1,198.0206 | 0.171623 | -399.376729 | -399.367395 | -399.366451 | -399.411206 | 33.867 | CC(C)N1N=CN=C1C | Cc1ncnn1C(C)C | false | CC(C)C1CCCC1C | c1nc[nH]n1 | 125.175 | 35.144 | 1.16742 | 3 | 0 |
128,218 | 2.47503 | 1.34591 | 0.88501 | 1.7779 | 77.86 | -0.1758 | 0.0361 | 0.2118 | 1,305.8773 | 0.148085 | -435.275142 | -435.265717 | -435.264773 | -435.309583 | 33.9 | CNC1=CN(C)N=C1O | CNc1cn(C)nc1O | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 127.147 | 34.4195 | 0.1674 | 4 | 2 |
29,823 | 3.21285 | 1.36769 | 0.96504 | 3.5086 | 76.83 | -0.1945 | -0.0379 | 0.1566 | 1,157.2268 | 0.124817 | -437.950031 | -437.941648 | -437.940704 | -437.983197 | 30.872 | CN1C=C(O)C=CC1=O | Cn1cc(O)ccc1=O | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 125.127 | 33.3478 | 0.0909 | 3 | 1 |
31,266 | 2.6112 | 1.34678 | 0.93099 | 1.1722 | 73.61 | -0.185 | 0.0131 | 0.1982 | 1,256.8074 | 0.135927 | -455.151702 | -455.142509 | -455.141565 | -455.187141 | 31.742 | CNC1=C(OC)N=CO1 | CNc1ocnc1OC | false | CCC1CCCC1CC | c1cocn1 | 128.131 | 32.6017 | 0.7249 | 4 | 1 |
12,280 | 3.55012 | 1.26128 | 1.0564 | 0.1282 | 85.28 | -0.2744 | 0.0804 | 0.3548 | 1,254.1362 | 0.222833 | -314.275307 | -314.265672 | -314.264728 | -314.309259 | 36.342 | CCC1CC(C)C1C | CCC1CC(C)C1C | true | CCC1CC(C)C1C | C1CCC1 | 112.216 | 36.726 | 2.6885 | 0 | 0 |
115,364 | 3.09943 | 1.06793 | 0.9514 | 1.021 | 88.59 | -0.242 | 0.0219 | 0.2639 | 1,389.2756 | 0.206079 | -388.309232 | -388.299798 | -388.298853 | -388.343387 | 36.061 | CCC1OCC(C)C=C1 | CCC1C=CC(C)CO1 | false | CCC1CCC(C)CC1 | C1=CCOCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
61,017 | 4.02316 | 0.99679 | 0.92359 | 4.0323 | 80.81 | -0.2376 | 0.0326 | 0.2702 | 1,315.7305 | 0.171634 | -403.139223 | -403.130574 | -403.12963 | -403.17288 | 32.591 | CN(C=O)C1CC2CC12 | CN(C=O)C1CC2CC21 | false | CCC(C)C1CC2CC21 | C1CC2CC12 | 125.171 | 33.829 | 0.483 | 1 | 0 |
55,068 | 3.75342 | 0.81539 | 0.75356 | 5.1028 | 75.37 | -0.2416 | -0.032 | 0.2096 | 1,526.4818 | 0.144706 | -439.084222 | -439.074504 | -439.07356 | -439.120243 | 33.692 | CC(=O)C1NC1CC=O | CC(=O)C1NC1CC=O | true | CCCC1CC1C(C)C | C1CN1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
6,766 | 7.28262 | 0.70669 | 0.65466 | 1.2169 | 65.85 | -0.2668 | 0.0183 | 0.2852 | 1,665.0118 | 0.151074 | -422.110686 | -422.100708 | -422.099764 | -422.147328 | 32.921 | CC(=O)OCCCO | CC(=O)OCCCO | true | CCCCCC(C)C | 118.132 | 28.3358 | -0.0681 | 3 | 1 | |
70,987 | 3.23371 | 1.62211 | 1.48216 | 1.5772 | 76.95 | -0.2205 | -0.0073 | 0.2132 | 961.3429 | 0.147268 | -401.79472 | -401.787428 | -401.786484 | -401.825787 | 30.32 | CC12NC3(COC13)C=C2 | CC12C=CC3(COC13)N2 | false | CC12CCC3(CCC13)C2 | C1=CC23COC2C1N3 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
124,575 | 4.12647 | 0.90481 | 0.867 | 2.9548 | 73.45 | -0.3112 | -0.068 | 0.2432 | 1,392.4382 | 0.146046 | -435.227862 | -435.218913 | -435.217969 | -435.262798 | 31.961 | CC(C)CC1=NON=N1 | CC(C)Cc1nnon1 | false | CC(C)CC1CCCC1 | c1nnon1 | 127.147 | 30.635 | 0.6631 | 4 | 0 |
34,652 | 3.60097 | 1.16031 | 0.91838 | 1.1658 | 87.8 | -0.2196 | -0.0454 | 0.1742 | 1,247.0416 | 0.135787 | -384.656084 | -384.647887 | -384.646943 | -384.688978 | 31.292 | C#CC1=CCOCC=C1 | C#CC1=CCOCC=C1 | true | CCC1CCCCCC1 | C1=CCOCC=C1 | 120.151 | 36.875 | 1.1324 | 1 | 0 |
108,649 | 2.22411 | 1.57526 | 0.93823 | 4.0454 | 72.75 | -0.2588 | -0.0294 | 0.2294 | 1,201.9878 | 0.13494 | -459.01586 | -459.006696 | -459.005752 | -459.051015 | 32.191 | CC1=C(CO)C(=O)OC1 | CC1=C(CO)C(=O)OC1 | true | CCC1C(C)CCC1C | O=C1C=CCO1 | 128.127 | 30.7448 | -0.148 | 3 | 1 |
82,481 | 3.15895 | 1.41813 | 1.32289 | 0.1425 | 88.8 | -0.2512 | 0.0851 | 0.3364 | 1,117.8266 | 0.206904 | -351.128569 | -351.120343 | -351.119398 | -351.16059 | 33.901 | CC1C2CC3(C)CC1C23 | CC1C2CC3(C)CC1C23 | true | CC1C2CC3(C)CC1C23 | C1C2CC3CC1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
125,314 | 3.61613 | 1.15268 | 0.8788 | 3.754 | 73.94 | -0.2428 | -0.0379 | 0.2049 | 1,247.1341 | 0.112746 | -453.991956 | -453.983723 | -453.982779 | -454.025052 | 29.803 | CC1=CN(C=O)N=C1O | Cc1cn(C=O)nc1O | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 126.115 | 30.7773 | -0.06458 | 4 | 1 |
354 | 9.85085 | 2.21586 | 1.83111 | 3.7361 | 49.61 | -0.2388 | -0.0681 | 0.1707 | 643.2539 | 0.095538 | -302.558547 | -302.551612 | -302.550668 | -302.589229 | 22.92 | CNC(=N)C=O | CNC(=N)C=O | true | CCC(C)CC | 86.094 | 22.8504 | -0.61803 | 2 | 2 | |
67,188 | 3.11511 | 1.54939 | 1.49485 | 4.1595 | 60.98 | -0.2334 | 0.0004 | 0.2338 | 905.9001 | 0.101607 | -473.791114 | -473.784311 | -473.783366 | -473.822071 | 27.137 | OC12C3NC(=O)C1OC23 | O=C1NC2C3OC1C23O | false | CC1CC2C3CC1C23C | O=C1NC2C3OC1C23 | 127.099 | 25.5415 | -2.0031 | 3 | 2 |
86,734 | 3.70726 | 1.07596 | 0.88786 | 1.1214 | 80.12 | -0.2381 | -0.0162 | 0.2219 | 1,334.0841 | 0.159506 | -419.264524 | -419.255369 | -419.254425 | -419.2991 | 32.938 | CC1CN(C=N1)C(C)=O | CC(=O)N1C=NC(C)C1 | false | CC1CCC(C(C)C)C1 | C1=NCCN1 | 126.159 | 35.341 | 0.2653 | 2 | 0 |
50,786 | 10.52326 | 0.42126 | 0.4163 | 2.362 | 80.61 | -0.261 | -0.0383 | 0.2227 | 2,435.9616 | 0.121446 | -400.746724 | -400.736605 | -400.735661 | -400.7855 | 33.089 | O=CCC#CCCC#N | N#CCCC#CCC=O | false | CCCCCCCCC | 121.139 | 33.304 | 0.88258 | 2 | 0 | |
80,096 | 2.2088 | 1.72542 | 1.37498 | 1.3271 | 82.93 | -0.2326 | 0.0147 | 0.2473 | 1,066.0756 | 0.184067 | -387.092102 | -387.083743 | -387.082799 | -387.124542 | 33.555 | CC1CC=CC2C(O)C12 | CC1CC=CC2C(O)C12 | true | CC1CCCC2C(C)C12 | C1=CC2CC2CC1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
128,869 | 9.91092 | 0.67689 | 0.63361 | 5.0359 | 81.62 | -0.2726 | -0.0747 | 0.1979 | 1,577.5874 | 0.068779 | -410.578662 | -410.571603 | -410.570659 | -410.611047 | 24.704 | N#CC#CC1=NNN=C1 | N#CC#Cc1cn[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]n1 | 118.099 | 28.8737 | -0.32022 | 3 | 1 |
112,280 | 2.45484 | 1.24269 | 0.90884 | 2.6762 | 65.17 | -0.2602 | -0.0095 | 0.2506 | 1,274.5293 | 0.134268 | -496.101219 | -496.091935 | -496.090991 | -496.136062 | 32.348 | COC1C(CO)OC1=O | COC1C(=O)OC1CO | false | CCC1CC(C)C1CC | O=C1CCO1 | 132.115 | 27.7628 | -1.0809 | 4 | 1 |
20,184 | 3.32242 | 2.58423 | 1.98714 | 1.44 | 70.24 | -0.2339 | 0.0888 | 0.3227 | 751.1113 | 0.157439 | -347.775915 | -347.769914 | -347.76897 | -347.805626 | 25.093 | C1C2C3COCC1C23 | C1OCC2C3CC1C23 | false | C1CC2CC3C(C1)C23 | C1OCC2C3CC1C23 | 110.156 | 29.396 | 0.8987 | 1 | 0 |
93,617 | 2.63121 | 1.35482 | 1.06382 | 2.4324 | 73.84 | -0.2503 | -0.0372 | 0.2131 | 1,149.8262 | 0.134764 | -421.818153 | -421.80951 | -421.808566 | -421.851919 | 32.52 | OC1CCC(C#C)C1=O | C#CC1CCC(O)C1=O | false | CCC1CCC(C)C1C | O=C1CCCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
97,440 | 4.26255 | 0.61661 | 0.55645 | 0.7215 | 81.6 | -0.2511 | -0.0313 | 0.2199 | 1,988.2084 | 0.166937 | -440.290797 | -440.27989 | -440.278946 | -440.328598 | 36.677 | CN=COCC(C)C=O | CN=COCC(C)C=O | true | CCCCCC(C)CC | 129.159 | 35.596 | 0.4961 | 3 | 0 | |
100,899 | 2.49306 | 1.03673 | 0.8502 | 3.2918 | 74.2 | -0.2517 | 0.024 | 0.2756 | 1,407.6794 | 0.155887 | -460.103911 | -460.093415 | -460.092471 | -460.139613 | 37.599 | COC(C#C)C(O)CO | C#CC(OC)C(O)CO | false | CCC(C)C(CC)CC | 130.143 | 32.7226 | -1.0122 | 3 | 2 | |
118,887 | 3.13442 | 1.05593 | 0.94958 | 2.3382 | 82.36 | -0.2298 | 0.0809 | 0.3108 | 1,357.0468 | 0.193256 | -404.289124 | -404.279652 | -404.278707 | -404.323519 | 35.445 | COCC1(C)CN2CC12 | COCC1(C)CN2CC21 | false | CCCC1(C)CC2CC21 | C1CN2CC12 | 127.187 | 35.344 | 0.3369 | 2 | 0 |
15,544 | 2.87314 | 2.16678 | 1.49274 | 3.901 | 65.57 | -0.267 | -0.0053 | 0.2618 | 848.9116 | 0.120017 | -362.684578 | -362.677339 | -362.676394 | -362.716247 | 26.99 | OC1C=CCC1C#N | N#CC1CC=CC1O | false | CCC1CCCC1C | C1=CCCC1 | 109.128 | 28.8668 | 0.44698 | 2 | 1 |
114,028 | 4.60107 | 0.59073 | 0.56476 | 1.3579 | 73.79 | -0.2553 | -0.0265 | 0.2289 | 1,917.2239 | 0.156413 | -460.142048 | -460.131977 | -460.131033 | -460.179141 | 34.549 | OCC1OC1CCC=O | O=CCCC1OC1CO | false | CCCCC1CC1CC | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
28,989 | 3.0595 | 1.51403 | 1.01282 | 3.4122 | 79.08 | -0.2447 | -0.0516 | 0.193 | 1,081.3569 | 0.103525 | -399.639536 | -399.632408 | -399.631464 | -399.671112 | 27.459 | OC1=CC=CC=C1C#N | N#Cc1ccccc1O | false | CCC1CCCCC1C | c1ccccc1 | 119.123 | 32.8218 | 1.26388 | 2 | 1 |
89,143 | 2.1 | 1.72774 | 1.15965 | 2.4991 | 73.98 | -0.2208 | 0.0242 | 0.245 | 1,081.6901 | 0.135027 | -417.964231 | -417.955583 | -417.954638 | -417.997224 | 32.357 | CN1CC2(O)C(C#N)C12 | CN1CC2(O)C(C#N)C12 | true | CCC1C2C(C)CC12C | C1NC2CC12 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
83,183 | 3.22555 | 1.34452 | 1.17352 | 2.1175 | 67.68 | -0.2333 | -0.0206 | 0.2126 | 1,063.7061 | 0.136386 | -458.957651 | -458.950022 | -458.949078 | -458.989928 | 29.79 | OC1C2CC(=O)COC12 | O=C1COC2C(O)C2C1 | false | CC1CCC2C(C)C2C1 | O=C1COC2CC2C1 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
94,360 | 2.81037 | 1.15104 | 0.99551 | 3.9966 | 74.55 | -0.241 | -0.0215 | 0.2195 | 1,237.72 | 0.146075 | -439.047131 | -439.038241 | -439.037297 | -439.08111 | 32.751 | OC1CCC11NC1C=O | O=CC1NC12CCC2O | false | CCC1CC12CCC2C | C1CC2(C1)CN2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
126,321 | 4.64384 | 1.02755 | 0.90849 | 1.979 | 80.28 | -0.2224 | -0.0573 | 0.1651 | 1,303.6317 | 0.137218 | -414.220693 | -414.212244 | -414.211299 | -414.254399 | 31.307 | CCC1=CN=C(N)N=N1 | CCc1cnc(N)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 124.147 | 33.6174 | 0.0162 | 4 | 1 |
63,945 | 2.62754 | 1.59225 | 1.4393 | 1.3972 | 83.24 | -0.2484 | 0.0759 | 0.3243 | 1,068.1395 | 0.208247 | -388.317694 | -388.309521 | -388.308577 | -388.349751 | 33.841 | CC1(C)CC2CCC1O2 | CC1(C)CC2CCC1O2 | true | CC1(C)CC2CCC1C2 | C1CC2CCC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
108,131 | 3.03528 | 1.53206 | 1.38423 | 2.1781 | 70.3 | -0.2385 | 0.0588 | 0.2972 | 989.9843 | 0.149711 | -439.015764 | -439.008589 | -439.007645 | -439.047496 | 28.845 | OCC12NC3CC1OC23 | OCC12NC3CC1OC32 | false | CCC12CC3CC1CC32 | C1C2NC3C1OC23 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
127,370 | 2.50329 | 1.8808 | 1.08114 | 3.4918 | 71.79 | -0.2261 | -0.0365 | 0.1897 | 1,042.2923 | 0.115437 | -450.161757 | -450.153983 | -450.153039 | -450.194193 | 28.694 | CN1C=NNC(=O)C1=N | Cn1cn[nH]c(=O)c1=N | false | CC1CCCC(C)C1C | N=c1[nH]cn[nH]c1=O | 126.119 | 29.6834 | -1.41213 | 4 | 2 |
98,918 | 3.08822 | 0.75918 | 0.61401 | 1.0357 | 78.12 | -0.2558 | -0.0728 | 0.183 | 1,714.8988 | 0.121583 | -437.896722 | -437.886396 | -437.885452 | -437.934676 | 33.642 | CNC(=O)CC#CC=O | CNC(=O)CC#CC=O | true | CCCCCC(C)CC | 125.127 | 32.5237 | -0.6752 | 2 | 1 | |
40,282 | 2.93984 | 1.4061 | 1.07067 | 1.6915 | 78.36 | -0.2387 | 0.0059 | 0.2446 | 1,147.8491 | 0.160494 | -423.003238 | -422.995383 | -422.994438 | -423.035774 | 30.668 | C1OC11COCCC=C1 | C1=CC2(COCC1)CO2 | false | C1CCCC2(CC1)CC2 | C1=CC2(COCC1)CO2 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
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 |
30,502 | 4.11606 | 1.21991 | 0.94656 | 4.2889 | 70.13 | -0.2434 | -0.0604 | 0.183 | 1,167.8384 | 0.101186 | -470.042596 | -470.034572 | -470.033628 | -470.076467 | 28.334 | CN=C1OC=NC(O)=N1 | CN=c1nc(O)nco1 | false | CCC1CCCC(C)C1 | N=c1ncnco1 | 127.103 | 27.4498 | -0.6943 | 5 | 1 |
84,081 | 2.34933 | 1.63105 | 1.03603 | 1.3275 | 70.72 | -0.239 | -0.0347 | 0.2043 | 1,134.78 | 0.135433 | -455.18075 | -455.171792 | -455.170848 | -455.214274 | 33.373 | CC1N=C(N)C(O)C1=O | CC1N=C(N)C(O)C1=O | true | CC1CC(C)C(C)C1C | O=C1CC=NC1 | 128.131 | 32.0982 | -1.3243 | 4 | 2 |
96,776 | 2.54745 | 1.56144 | 1.10181 | 2.9039 | 77.1 | -0.2402 | -0.0069 | 0.2332 | 1,120.7946 | 0.13493 | -417.928983 | -417.920777 | -417.919833 | -417.961868 | 30.474 | CN=C1N2CC2C11CO1 | CN=C1N2CC2C12CO2 | false | CCC1C2CC2C12CC2 | N=C1N2CC2C12CO2 | 124.143 | 32.536 | -0.5185 | 2 | 0 |
83,168 | 2.49552 | 1.49039 | 1.39543 | 4.3469 | 74.88 | -0.2587 | 0.0159 | 0.2746 | 1,048.1234 | 0.160429 | -423.057583 | -423.049268 | -423.048323 | -423.090731 | 31.255 | CC1C2COC(=O)CC12 | CC1C2COC(=O)CC12 | true | CC1CCC2C(C)C2C1 | O=C1CC2CC2CO1 | 126.155 | 31.72 | 0.8154 | 2 | 0 |
117,385 | 2.85409 | 0.8488 | 0.69653 | 3.3984 | 79.4 | -0.2285 | 0.0379 | 0.2664 | 1,669.0082 | 0.169224 | -440.288003 | -440.277738 | -440.276794 | -440.32745 | 35.453 | COCC(=O)NC1CC1 | COCC(=O)NC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
31,076 | 2.42837 | 1.35572 | 0.8806 | 2.2354 | 78.45 | -0.1659 | 0.0452 | 0.2112 | 1,306.9128 | 0.146383 | -439.1044 | -439.094694 | -439.09375 | -439.139349 | 34.588 | COC1=C(C)OC(N)=C1 | COc1cc(N)oc1C | false | CCC1CC(C)CC1C | c1ccoc1 | 127.143 | 34.4094 | 1.17882 | 3 | 1 |
8,340 | 4.95256 | 1.39417 | 1.32524 | 1.455 | 69.84 | -0.2383 | 0.0458 | 0.2841 | 957.1543 | 0.129118 | -346.501558 | -346.49424 | -346.493296 | -346.533426 | 28.073 | C#CCC12CC(C1)O2 | C#CCC12CC(C1)O2 | true | CCCC12CC(C1)C2 | C1C2CC1O2 | 108.14 | 30.288 | 0.9411 | 1 | 0 |
116,874 | 4.22253 | 0.56138 | 0.5167 | 3.9176 | 83.26 | -0.2623 | 0.0113 | 0.2735 | 2,123.6478 | 0.144799 | -401.916982 | -401.906318 | -401.905374 | -401.955436 | 35.625 | COCC#CC(C)C#N | COCC#CC(C)C#N | true | CCCCCC(C)CC | 123.155 | 34.429 | 0.79588 | 2 | 0 | |
97,564 | 3.04089 | 0.78181 | 0.66144 | 2.4619 | 77.83 | -0.2419 | 0.0201 | 0.262 | 1,675.7633 | 0.14544 | -439.088467 | -439.077749 | -439.076805 | -439.12625 | 37.051 | CC(C#CCO)C(N)=O | CC(C#CCO)C(N)=O | true | CCCCC(C)C(C)C | 127.143 | 33.2202 | -0.8965 | 2 | 2 | |
98,472 | 2.48409 | 1.2991 | 0.99169 | 1.4776 | 72.54 | -0.2629 | -0.0035 | 0.2594 | 1,265.9845 | 0.156611 | -460.176702 | -460.166742 | -460.165798 | -460.212184 | 34.947 | CCC1(CO1)C(=O)OC | CCC1(C(=O)OC)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
129,452 | 2.9097 | 1.60295 | 1.03356 | 4.3221 | 62 | -0.2447 | -0.0412 | 0.2036 | 1,040.3375 | 0.091792 | -486.111779 | -486.10422 | -486.103276 | -486.143952 | 27.875 | NC(=O)C1=NNN=C1O | NC(=O)c1n[nH]nc1O | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 128.091 | 26.5654 | -1.3908 | 4 | 3 |
108,849 | 3.04137 | 1.17435 | 0.92636 | 2.9977 | 84.93 | -0.2404 | -0.022 | 0.2184 | 1,332.2083 | 0.171026 | -403.193049 | -403.183885 | -403.182941 | -403.227115 | 34.127 | CCC1=CC(C)OC1=N | CCC1=CC(C)OC1=N | true | CCC1CC(C)CC1C | N=C1C=CCO1 | 125.171 | 36.6477 | 1.71877 | 2 | 1 |
892 | 7.22458 | 2.20437 | 1.6968 | 5.6891 | 48.4 | -0.2028 | 0.0398 | 0.2427 | 668.2968 | 0.079953 | -376.617653 | -376.611591 | -376.610647 | -376.647296 | 22.423 | NC1=COC(=O)N1 | Nc1coc(=O)[nH]1 | false | CC1CCC(C)C1 | O=c1[nH]cco1 | 100.077 | 23.7411 | -0.4499 | 3 | 2 |
85,679 | 2.22861 | 1.374 | 1.17013 | 4.8116 | 75.89 | -0.2613 | 0.0028 | 0.2641 | 1,164.3483 | 0.157751 | -419.200539 | -419.190809 | -419.189864 | -419.235225 | 35.693 | CC1OC(C#N)C1(C)N | CC1OC(C#N)C1(C)N | true | CCC1CC(C)C1(C)C | C1COC1 | 126.159 | 32.5404 | 0.01468 | 3 | 1 |
16,351 | 2.69986 | 2.19682 | 1.38465 | 3.4836 | 65.74 | -0.2425 | -0.0379 | 0.2046 | 903.9577 | 0.128683 | -383.725153 | -383.717427 | -383.716483 | -383.757288 | 28.476 | CC1CC(=O)C11CO1 | CC1CC(=O)C12CO2 | false | CC1CC(C)C12CC2 | O=C1CCC12CO2 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
51,406 | 4.36902 | 0.97872 | 0.88054 | 2.8639 | 65.08 | -0.2585 | -0.0323 | 0.2262 | 1,249.5903 | 0.099889 | -473.775401 | -473.767718 | -473.766774 | -473.808598 | 27.83 | O=CNC1C2OC1C2=O | O=CNC1C2OC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1O2 | 127.099 | 26.6557 | -1.5489 | 3 | 1 |
101,736 | 3.32077 | 0.82564 | 0.78552 | 2.272 | 82.88 | -0.2486 | 0.0757 | 0.3243 | 1,596.9162 | 0.204676 | -425.409892 | -425.399761 | -425.398817 | -425.446086 | 37.259 | CC(CO)OC1CCC1 | CC(CO)OC1CCC1 | true | CCC(C)CC1CCC1 | C1CCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
48,749 | 2.62149 | 1.76123 | 1.24969 | 4.7542 | 64.77 | -0.2539 | -0.0884 | 0.1654 | 957.8539 | 0.087812 | -456.561585 | -456.554253 | -456.553309 | -456.593667 | 26.804 | O=CC12OC1C=CC2=O | O=CC12OC1C=CC2=O | true | CCC12CC1CCC2C | O=C1C=CC2OC12 | 124.095 | 27.815 | -0.5382 | 3 | 0 |
124,801 | 2.62312 | 1.48775 | 0.99608 | 1.4496 | 70.64 | -0.2108 | 0.0048 | 0.2156 | 1,158.4569 | 0.137636 | -451.332283 | -451.323537 | -451.322593 | -451.365596 | 32.852 | CC(O)C1=NNN=C1N | CC(O)c1n[nH]nc1N | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 128.135 | 31.4289 | -0.5598 | 4 | 3 |
50,543 | 3.33809 | 1.01976 | 0.88738 | 1.3582 | 79.13 | -0.2216 | -0.0403 | 0.1813 | 1,322.6687 | 0.145116 | -401.884146 | -401.87481 | -401.873866 | -401.919552 | 33.186 | O=CC1CCN1CC#C | C#CCN1CCC1C=O | false | CCCC1CCC1CC | C1CNC1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
58,016 | 4.05224 | 0.74229 | 0.65331 | 4.7822 | 76.3 | -0.2392 | -0.0242 | 0.215 | 1,694.9118 | 0.156548 | -456.381601 | -456.370747 | -456.369803 | -456.419083 | 36.286 | CN(C)C(=O)NCC=O | CN(C)C(=O)NCC=O | true | CCCCC(C)C(C)C | 130.147 | 33.1497 | -0.5435 | 2 | 1 | |
74,619 | 2.56749 | 1.97272 | 1.41151 | 1.321 | 79.95 | -0.2161 | 0.0124 | 0.2285 | 983.1786 | 0.158583 | -385.860015 | -385.852157 | -385.851213 | -385.891728 | 31.767 | CC1=CC2C3OC1(C)C23 | CC1=CC2C3OC1(C)C23 | true | CC1CC2C3CC1(C)C23 | C1=CC2C3OC1C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
99,953 | 2.1293 | 1.41554 | 1.05004 | 2.6486 | 78.84 | -0.2602 | -0.0591 | 0.2011 | 1,226.0849 | 0.153831 | -422.994952 | -422.984126 | -422.983182 | -423.032152 | 38.395 | COC(C)(C)C(=O)C#C | C#CC(=O)C(C)(C)OC | false | CCC(C)C(C)(C)CC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
25,146 | 3.76508 | 1.30165 | 0.96725 | 6.4671 | 65.98 | -0.2955 | -0.111 | 0.1844 | 1,078.9762 | 0.068357 | -447.793497 | -447.786705 | -447.785761 | -447.825226 | 24.337 | O=C1NC=NC(=N1)C#N | N#Cc1nc[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnc[nH]1 | 122.087 | 27.3677 | -0.96342 | 4 | 1 |
94,865 | 2.92641 | 1.77258 | 1.411 | 2.5648 | 75.4 | -0.2359 | 0.076 | 0.3119 | 975.2523 | 0.159811 | -422.940569 | -422.933164 | -422.93222 | -422.972176 | 29.911 | CC1OCC23CC(O2)C13 | CC1OCC23CC(O2)C13 | true | CC1CCC23CC(C2)C13 | C1OCC23CC(O2)C13 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
47,406 | 2.65868 | 1.53162 | 1.18232 | 1.8569 | 75.3 | -0.2394 | -0.0267 | 0.2127 | 1,093.1416 | 0.15997 | -423.035974 | -423.027901 | -423.026957 | -423.068975 | 30.579 | O=C1COCC11CCC1 | O=C1COCC12CCC2 | false | CC1CCCC12CCC2 | O=C1COCC12CCC2 | 126.155 | 32.11 | 0.756 | 2 | 0 |
130,584 | 2.02698 | 0.92836 | 0.66578 | 3.8078 | 60.8 | -0.2923 | -0.0954 | 0.1969 | 1,511.5929 | 0.04774 | -467.66848 | -467.65775 | -467.656806 | -467.710202 | 30.834 | O=C1C=C(ON=N1)C#N | N#Cc1cc(=O)nno1 | false | CCC1CCCC(C)C1 | O=c1cconn1 | 123.071 | 25.283 | -0.69852 | 5 | 0 |
108,378 | 2.28763 | 1.62173 | 1.17909 | 0.6909 | 71.98 | -0.2185 | 0.0643 | 0.2828 | 1,115.2723 | 0.156006 | -460.090998 | -460.081518 | -460.080573 | -460.125101 | 35.074 | COC12COC1C2(C)O | COC12COC1C2(C)O | true | CCC12CCC1C2(C)C | C1OC2CC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
122,136 | 2.91221 | 0.61656 | 0.53857 | 1.4945 | 93.72 | -0.2627 | 0.0764 | 0.3392 | 2,185.9654 | 0.249951 | -390.70048 | -390.688234 | -390.68729 | -390.739266 | 43.409 | CCCCC(CC)CO | CCCCC(CC)CO | true | CCCCC(CC)CC | 130.231 | 40.3918 | 2.1951 | 1 | 1 | |
91,470 | 2.5728 | 1.63809 | 1.22549 | 1.0584 | 81.62 | -0.2422 | 0.0399 | 0.2821 | 1,066.8005 | 0.159112 | -385.842041 | -385.833954 | -385.833009 | -385.874199 | 32.528 | CC1OC2CC1(C2)C#C | C#CC12CC(C1)OC2C | false | CCC12CC(CC1C)C2 | C1OC2CC1C2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
46,335 | 3.18874 | 1.27043 | 1.1744 | 3.0651 | 67.46 | -0.2674 | 0.004 | 0.2714 | 1,090.0876 | 0.137649 | -458.988796 | -458.981124 | -458.98018 | -459.021945 | 28.195 | O=C1OCC11CCOC1 | O=C1OCC12CCOC2 | false | CC1CCC12CCCC2 | O=C1OCC12CCOC2 | 128.127 | 28.828 | -0.0501 | 3 | 0 |
8,055 | 3.3496 | 1.81692 | 1.52346 | 2.6558 | 73.2 | -0.2442 | -0.0262 | 0.218 | 903.646 | 0.153364 | -347.767548 | -347.760006 | -347.759062 | -347.799317 | 28.726 | CC12CC(C1)C2C=O | CC12CC(C1)C2C=O | true | CCC1C2CC1(C)C2 | C1C2CC1C2 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
34,467 | 3.65179 | 1.50922 | 1.26586 | 4.6409 | 73.09 | -0.2291 | 0.0158 | 0.2449 | 979.0847 | 0.127443 | -396.877611 | -396.870824 | -396.86988 | -396.908676 | 27.31 | N#CC12NCC3NC1C23 | N#CC12NCC3NC1C32 | false | CCC12CCC3CC1C32 | C1NC2C3NC1C23 | 121.143 | 30.5484 | -1.17782 | 3 | 2 |
82,780 | 3.01394 | 1.8231 | 1.71036 | 1.4688 | 80.16 | -0.2294 | 0.0796 | 0.309 | 915.6755 | 0.174169 | -365.961222 | -365.95455 | -365.953606 | -365.991892 | 28.431 | CC1C2CN3C4C3C2C14 | CC1C2CN3C4C1C2C43 | false | CC1C2CC3C4C1C2C34 | C1C2CN3C4C1C2C43 | 121.183 | 33.916 | 0.5647 | 1 | 0 |
124,629 | 4.21632 | 0.88795 | 0.84193 | 2.6109 | 82.2 | -0.186 | 0.0306 | 0.2166 | 1,448.7181 | 0.172227 | -399.344186 | -399.33497 | -399.334026 | -399.378919 | 34.452 | CC(C)NC1=CNN=C1 | CC(C)Nc1cn[nH]c1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.175 | 37.3464 | 1.23 | 2 | 2 |
65,671 | 3.77892 | 1.09564 | 0.98061 | 4.1474 | 69.17 | -0.246 | -0.0152 | 0.2308 | 1,202.5894 | 0.133024 | -458.890326 | -458.881922 | -458.880978 | -458.923813 | 31.447 | OC1(CC=O)C2CC1O2 | O=CCC1(O)C2CC1O2 | false | CCCC1(C)C2CC1C2 | C1C2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
80,273 | 2.57347 | 1.53178 | 1.28218 | 3.2597 | 72.78 | -0.2431 | 0.0289 | 0.272 | 1,059.2581 | 0.147235 | -439.087204 | -439.078688 | -439.077744 | -439.120129 | 32.389 | CC12CC(=N)OC1C2O | CC12CC(=N)OC1C2O | true | CC1CC2C(C)C2(C)C1 | N=C1CC2CC2O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
11,458 | 4.03701 | 1.48176 | 1.16359 | 3.3045 | 62.26 | -0.2278 | 0.0477 | 0.2755 | 1,004.4551 | 0.132425 | -417.078624 | -417.070884 | -417.06994 | -417.111202 | 28.47 | NC1=NC(CO)CO1 | NC1=NC(CO)CO1 | true | CCC1CCC(C)C1 | C1=NCCO1 | 116.12 | 28.4482 | -1.3078 | 4 | 2 |
10,391 | 2.86655 | 1.63139 | 1.26429 | 1.9407 | 77.36 | -0.2413 | 0.0726 | 0.3138 | 1,084.5999 | 0.199291 | -350.188989 | -350.179547 | -350.178603 | -350.223859 | 34.175 | CCC1(CC)COC1 | CCC1(CC)COC1 | true | CCC1(CC)CCC1 | C1COC1 | 114.188 | 33.834 | 1.823 | 1 | 0 |
108,386 | 2.38265 | 1.39472 | 1.12252 | 1.749 | 82.31 | -0.2284 | 0.0489 | 0.2773 | 1,184.3054 | 0.157269 | -385.818742 | -385.809675 | -385.80873 | -385.852591 | 34.117 | CCC12OCC1C2C#C | C#CC1C2COC12CC | false | CCC1C2CCC12CC | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
41,371 | 2.55314 | 1.94245 | 1.83742 | 1.6493 | 71.3 | -0.248 | 0.0008 | 0.2488 | 868.3232 | 0.137398 | -421.776049 | -421.769358 | -421.768414 | -421.806832 | 27.257 | C1OC23COC12CC=C3 | C1=CC23COC2(C1)CO3 | false | C1CC23CCC2(C1)CC3 | C1=CC23COC2(C1)CO3 | 124.139 | 31.123 | 0.4843 | 2 | 0 |
9,767 | 3.47009 | 1.39994 | 1.33238 | 0.0402 | 83.9 | -0.2951 | 0.0718 | 0.3669 | 1,108.7684 | 0.224451 | -314.298441 | -314.289284 | -314.28834 | -314.331855 | 35.109 | CCC1(C)CCCC1 | CCC1(C)CCCC1 | true | CCC1(C)CCCC1 | C1CCCC1 | 112.216 | 36.866 | 2.9767 | 0 | 0 |
132,938 | 3.22094 | 1.42579 | 0.98831 | 2.7179 | 66.45 | -0.2473 | -0.0429 | 0.2044 | 1,072.8543 | 0.090385 | -494.055698 | -494.048448 | -494.047504 | -494.087757 | 27.359 | FC1=COC(=N)NC1=N | N=c1[nH]c(=N)c(F)co1 | false | CC1CCC(C)C(C)C1 | N=c1ccoc(=N)[nH]1 | 129.094 | 24.7261 | -0.29426 | 3 | 3 |
111,705 | 2.74364 | 1.17629 | 0.94772 | 0.9786 | 84.09 | -0.232 | 0.031 | 0.263 | 1,302.2635 | 0.157461 | -385.815963 | -385.806891 | -385.805947 | -385.849908 | 34.111 | CCC1C2OCC12C#C | C#CC12COC1C2CC | false | CCC1C2CCC12CC | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
28,163 | 5.21492 | 1.29393 | 1.04344 | 1.2829 | 74.19 | -0.1993 | 0.0206 | 0.2199 | 1,097.6239 | 0.114147 | -420.660546 | -420.653498 | -420.652554 | -420.691975 | 27.145 | CC1=CC2=C(OC=C2)O1 | Cc1cc2ccoc2o1 | false | CC1CC2CCCC2C1 | c1cc2ccoc2o1 | 122.123 | 33.217 | 2.33422 | 2 | 0 |
109,152 | 2.89815 | 1.12002 | 1.02214 | 1.5945 | 83.14 | -0.2369 | 0.0337 | 0.2705 | 1,335.9026 | 0.193005 | -404.394549 | -404.384572 | -404.383628 | -404.430061 | 36.742 | CCC1=NCC(C)(C)O1 | CCC1=NCC(C)(C)O1 | true | CCC1CCC(C)(C)C1 | C1=NCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
48,251 | 1.84351 | 1.47456 | 0.8624 | 2.7237 | 78.37 | -0.247 | -0.0332 | 0.2138 | 1,312.7207 | 0.144252 | -401.884677 | -401.875114 | -401.874169 | -401.919868 | 34.253 | O=CC(CC#C)N1CC1 | C#CCC(C=O)N1CC1 | false | CCCC(CC)C1CC1 | C1CN1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
32,238 | 2.58355 | 1.58572 | 0.98994 | 2.5433 | 81.74 | -0.1886 | 0.0011 | 0.1897 | 1,163.7043 | 0.137597 | -418.070267 | -418.061803 | -418.060858 | -418.103308 | 31.662 | CNC1=NC=CC=C1O | CNc1ncccc1O | false | CCC1CCCCC1C | c1ccncc1 | 124.143 | 35.4485 | 0.8289 | 3 | 2 |
43,831 | 3.0197 | 1.46905 | 1.15108 | 2.2119 | 72.34 | -0.2439 | -0.0172 | 0.2266 | 1,061.0881 | 0.136287 | -421.823944 | -421.816595 | -421.815651 | -421.855872 | 29.041 | O=C1CC2(CO2)C2CC12 | O=C1CC2(CO2)C2CC12 | true | CC1CC2(CC2)C2CC12 | O=C1CC2(CO2)C2CC12 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
82,417 | 2.463 | 1.70587 | 1.1422 | 3.6236 | 79.76 | -0.2217 | 0.0318 | 0.2536 | 1,109.6149 | 0.173078 | -403.182162 | -403.173856 | -403.172912 | -403.215026 | 31.991 | CN1C2CC2CCC1=O | CN1C(=O)CCC2CC21 | false | CC1CCC2CC2C1C | O=C1CCC2CC2N1 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
21,502 | 5.31921 | 1.62187 | 1.2429 | 3.6699 | 56.71 | -0.258 | -0.0338 | 0.2242 | 877.5158 | 0.086652 | -410.880319 | -410.873457 | -410.872513 | -410.911783 | 24.276 | NC(=O)C1=NNN=C1 | NC(=O)c1cn[nH]n1 | false | CC(C)C1CCCC1 | c1cn[nH]n1 | 112.092 | 24.9006 | -1.0964 | 3 | 2 |
106,459 | 2.33465 | 1.76035 | 1.27016 | 1.9667 | 75.73 | -0.2281 | 0.0075 | 0.2356 | 1,053.348 | 0.158801 | -422.982044 | -422.973667 | -422.972723 | -423.014723 | 32.619 | CC1=CC2CC1(CO)O2 | CC1=CC2CC1(CO)O2 | true | CCC12CC(CC1C)C2 | C1=CC2CC1O2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
115,365 | 3.21202 | 1.07174 | 0.95014 | 1.865 | 81.05 | -0.2424 | 0.008 | 0.2504 | 1,337.6863 | 0.182792 | -424.234471 | -424.225366 | -424.224422 | -424.268408 | 34.659 | CCC1OCC(O)C=C1 | CCC1C=CC(O)CO1 | false | CCC1CCC(C)CC1 | C1=CCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
99,002 | 2.91684 | 1.01055 | 0.76206 | 1.9241 | 74.12 | -0.2367 | 0.0085 | 0.2452 | 1,453.3283 | 0.147481 | -472.409045 | -472.399132 | -472.398188 | -472.444792 | 35.064 | COC(=N)NC(=N)CO | COC(=N)NC(=N)CO | true | CCC(C)CC(C)CC | 131.135 | 32.6839 | -0.87326 | 4 | 4 | |
50,438 | 3.04149 | 1.51595 | 1.04541 | 4.8572 | 74.22 | -0.2219 | -0.0118 | 0.2102 | 1,095.6442 | 0.12631 | -434.107604 | -434.099443 | -434.098499 | -434.14126 | 29.603 | N=CN1CC=CNC1=O | N=CN1CC=CNC1=O | true | CCC1CCCCC1C | O=C1NC=CCN1 | 125.131 | 33.1614 | 0.13237 | 2 | 2 |
103,104 | 2.25593 | 1.20462 | 1.16435 | 0.399 | 78.47 | -0.2415 | 0.0343 | 0.2758 | 1,216.0604 | 0.154982 | -422.974819 | -422.964405 | -422.963461 | -423.009949 | 38.308 | CCC1(O)C(O)C1C#C | C#CC1C(O)C1(O)CC | false | CCC1C(C)C1(C)CC | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
118,585 | 2.71648 | 0.69896 | 0.58159 | 1.4462 | 78.84 | -0.2451 | 0.0712 | 0.3162 | 1,913.213 | 0.202747 | -462.537858 | -462.526053 | -462.525109 | -462.576088 | 40.604 | COC(CCO)CCO | COC(CCO)CCO | true | CCCC(CC)CCC | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
44,100 | 4.09761 | 1.16126 | 0.93278 | 2.8721 | 81.94 | -0.2305 | -0.0135 | 0.217 | 1,245.9151 | 0.160875 | -385.945071 | -385.937248 | -385.936303 | -385.977851 | 30.088 | O=C1CC2=C(CCC2)C1 | O=C1CC2=C(CCC2)C1 | true | CC1CC2CCCC2C1 | O=C1CC2=C(CCC2)C1 | 122.167 | 35.118 | 1.8298 | 1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.