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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
27,773 | 1.95441 | 1.76353 | 0.93336 | 5.4529 | 82 | -0.1939 | -0.0145 | 0.1794 | 1,217.6757 | 0.137443 | -418.093086 | -418.084613 | -418.083669 | -418.126011 | 32.403 | CC1=CC(=O)NC(N)=C1 | Cc1cc(N)[nH]c(=O)c1 | false | CC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 124.143 | 36.2121 | 0.26552 | 2 | 2 |
121,609 | 3.30097 | 0.86576 | 0.71019 | 1.7439 | 67.83 | -0.2366 | -0.0257 | 0.2109 | 1,538.1765 | 0.135581 | -492.347 | -492.337086 | -492.336142 | -492.383117 | 34.631 | NC(=O)C(=O)NCCO | NC(=O)C(=O)NCCO | true | CCCCC(C)C(C)C | 132.119 | 29.2899 | -2.4198 | 3 | 3 | |
101,385 | 3.27749 | 0.93804 | 0.76914 | 0.1222 | 93.8 | -0.2335 | 0.0314 | 0.2649 | 1,578.2602 | 0.229326 | -352.379422 | -352.36947 | -352.368526 | -352.414393 | 37.924 | CCC(C)C1CC=CC1 | CCC(C)C1CC=CC1 | true | CCC(C)C1CCCC1 | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
78,017 | 2.80826 | 1.33611 | 1.10015 | 3.3852 | 71.11 | -0.2454 | -0.0336 | 0.2117 | 1,132.5219 | 0.133848 | -458.924602 | -458.91607 | -458.915126 | -458.957692 | 31.908 | CC1OC2(C=O)C(O)C12 | CC1OC2(C=O)C(O)C12 | true | CCC12CC(C)C1C2C | C1OC2CC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
133,231 | 3.1978 | 1.41325 | 0.98611 | 1.467 | 68.25 | -0.2356 | -0.0695 | 0.1661 | 1,091.783 | 0.100889 | -478.009628 | -478.002027 | -478.001083 | -478.042129 | 27.887 | CN1N=C(F)C=CC1=O | Cn1nc(F)ccc1=O | false | CC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 128.106 | 29.436 | -0.0806 | 3 | 0 |
7,556 | 3.36737 | 1.27631 | 1.0609 | 2.4481 | 72.67 | -0.2533 | 0.0836 | 0.337 | 1,201.9705 | 0.173726 | -386.117617 | -386.10785 | -386.106906 | -386.152257 | 34.45 | COCC1(C)OC1C | COCC1(C)OC1C | true | CCCC1(C)CC1C | C1CO1 | 116.16 | 30.828 | 0.8102 | 2 | 0 |
42,089 | 3.82005 | 1.22489 | 1.19537 | 1.4511 | 76.83 | -0.2423 | 0.017 | 0.2593 | 1,116.3883 | 0.16093 | -423.038001 | -423.030219 | -423.029275 | -423.071133 | 29.57 | C1OCC2(CCC=C2)O1 | C1=CC2(CC1)COCO2 | false | C1CCC2(C1)CCCC2 | C1=CC2(CC1)COCO2 | 126.155 | 33.009 | 1.0795 | 2 | 0 |
107,637 | 2.49892 | 1.56624 | 1.16496 | 1.7917 | 70.32 | -0.2318 | 0.0601 | 0.2918 | 1,098.8842 | 0.158375 | -460.125552 | -460.116776 | -460.115832 | -460.158769 | 33.215 | COC12CC1OCC2O | COC12CC1OCC2O | true | CCC12CC1CCC2C | C1CC2CC2O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
109,238 | 2.65004 | 1.36774 | 1.03926 | 2.3278 | 80.94 | -0.2119 | 0.0243 | 0.2362 | 1,205.5352 | 0.170483 | -403.127208 | -403.118242 | -403.117298 | -403.160676 | 34.025 | CC12CN1CC=C2CO | CC12CN1CC=C2CO | true | CCC1CCC2CC12C | C1=CC2CN2C1 | 125.171 | 35.1468 | -0.007 | 2 | 1 |
24,405 | 3.7393 | 1.6749 | 1.17772 | 2.8206 | 74.62 | -0.1827 | -0.0042 | 0.1786 | 977.0436 | 0.116293 | -416.84469 | -416.838092 | -416.837148 | -416.875587 | 26.16 | C1OC2=C(C=C1)N=CN2 | C1=Cc2nc[nH]c2OC1 | false | C1CCC2CCCC2C1 | C1=Cc2nc[nH]c2OC1 | 122.127 | 33.1167 | 0.8153 | 2 | 1 |
106,200 | 3.48391 | 1.52186 | 1.45469 | 0.8067 | 69.7 | -0.2191 | 0.0865 | 0.3056 | 959.676 | 0.136112 | -421.746574 | -421.739527 | -421.738582 | -421.77818 | 27.994 | COC12C3OC4C(C14)C23 | COC12C3OC4C(C41)C32 | false | CCC12C3CC4C(C41)C32 | O1C2C3C2C2C1C32 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
107,801 | 2.49954 | 1.67105 | 1.29967 | 2.0193 | 77.72 | -0.2234 | 0.0719 | 0.2953 | 1,062.6964 | 0.170269 | -403.06878 | -403.06022 | -403.059275 | -403.102081 | 32.628 | COC12CN3C(C13)C2C | COC12CN3C(C1C)C32 | false | CCC12CC3C(C1C)C32 | C1C2CN3C1C23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
38,608 | 3.69732 | 1.71673 | 1.46791 | 2.0573 | 70.07 | -0.2368 | 0.0764 | 0.3132 | 900.8971 | 0.138063 | -421.738522 | -421.732406 | -421.731462 | -421.768733 | 26.108 | C1C2OC3C4OC3C4C12 | C1C2OC3C4OC3C4C12 | true | C1C2CC2C2C3CC2C13 | C1C2OC3C4OC3C4C12 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
68,994 | 2.98171 | 1.34887 | 1.12761 | 2.2282 | 79.92 | -0.2236 | 0.078 | 0.3016 | 1,157.4336 | 0.169736 | -403.070916 | -403.062254 | -403.06131 | -403.104609 | 33.162 | CC12CC1(CO2)N1CC1 | CC12CC1(N1CC1)CO2 | false | CC12CCC1(C1CC1)C2 | C1CN1C12COC1C2 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
130,175 | 3.15675 | 1.50213 | 1.04276 | 2.1127 | 78.87 | -0.1953 | 0.039 | 0.2344 | 1,128.8643 | 0.152137 | -398.159674 | -398.15193 | -398.150986 | -398.191661 | 30.252 | NC1=NNC2=C1CCC2 | Nc1n[nH]c2c1CCC2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1CCC2 | 123.159 | 35.0251 | 0.4806 | 2 | 2 |
115,276 | 3.33095 | 1.0311 | 0.98564 | 1.8825 | 82.01 | -0.239 | 0.0636 | 0.3026 | 1,368.5953 | 0.204352 | -425.444219 | -425.434119 | -425.433174 | -425.479167 | 38.039 | CCC1CC(C)(O)CO1 | CCC1CC(C)(O)CO1 | true | CCC1CCC(C)(C)C1 | C1CCOC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
82,014 | 2.54636 | 1.44605 | 1.31497 | 4.1065 | 73.16 | -0.2349 | 0.021 | 0.2559 | 1,040.771 | 0.13762 | -414.139582 | -414.131114 | -414.13017 | -414.172249 | 32.594 | NC1C2NC2C1(N)C#N | N#CC1(N)C(N)C2NC21 | false | CCC1(C)C(C)C2CC21 | C1CC2NC12 | 124.147 | 31.2185 | -2.11122 | 4 | 3 |
97,191 | 3.81095 | 1.19308 | 0.9375 | 2.812 | 72.59 | -0.2368 | 0.0135 | 0.2504 | 1,215.9497 | 0.125929 | -471.233016 | -471.224797 | -471.223853 | -471.266341 | 29.766 | CN=C1NC(=N)OCO1 | CN=C1NC(=N)OCO1 | true | CCC1CCCC(C)C1 | N=C1NC(=N)OCO1 | 129.119 | 31.2584 | -0.49913 | 4 | 2 |
98,957 | 3.30654 | 0.91737 | 0.749 | 2.9978 | 69.53 | -0.2522 | -0.1116 | 0.1406 | 1,461.9899 | 0.121348 | -475.071878 | -475.061968 | -475.061024 | -475.108633 | 32.987 | CNC(=O)CC(=O)C=O | CNC(=O)CC(=O)C=O | true | CCC(C)CC(C)CC | 129.115 | 29.7547 | -1.1095 | 3 | 1 | |
46,624 | 2.71796 | 1.72442 | 1.15389 | 4.0129 | 74.78 | -0.2209 | -0.0268 | 0.1941 | 1,044.7262 | 0.136894 | -421.847891 | -421.840421 | -421.839477 | -421.880425 | 28.299 | O=C1CCC2=CCOC12 | O=C1CCC2=CCOC12 | true | CC1CCC2CCCC12 | O=C1CCC2=CCOC12 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
3,092 | 3.63289 | 2.33312 | 1.83578 | 3.6991 | 62.39 | -0.2453 | 0.0109 | 0.2562 | 757.3529 | 0.135375 | -325.778444 | -325.770619 | -325.769675 | -325.810257 | 27.489 | CC1C(C)N1C=O | CC1C(C)N1C=O | true | CCC1C(C)C1C | C1CN1 | 99.133 | 26.827 | 0.2354 | 1 | 0 |
67,510 | 2.35945 | 1.7483 | 1.32544 | 4.4011 | 72.61 | -0.2281 | -0.0019 | 0.2262 | 1,010.9195 | 0.133643 | -421.752534 | -421.744524 | -421.74358 | -421.785073 | 30.56 | CC12C3OC3C1C2C=O | CC12C(C=O)C1C1OC12 | false | CCC1C2C3CC3C12C | C1C2C1C1OC21 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
66,933 | 2.12808 | 1.96585 | 1.5019 | 1.6821 | 85.09 | -0.2172 | 0.087 | 0.3041 | 1,036.1972 | 0.193491 | -367.14942 | -367.140658 | -367.139714 | -367.181803 | 35.274 | CC12C3CN(C13)C2(C)C | CC12C3CN(C31)C2(C)C | false | CC1(C)C2CC3C2C31C | C1C2C3CN1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
130,843 | 2.78507 | 1.32465 | 0.89769 | 1.4259 | 71.01 | -0.269 | -0.098 | 0.1709 | 1,172.0843 | 0.090276 | -452.787445 | -452.779908 | -452.778964 | -452.820061 | 26.451 | O=CC1=C(C=O)C=NN1 | O=Cc1cn[nH]c1C=O | false | CCC1CCCC1CC | c1cn[nH]c1 | 124.099 | 29.3627 | 0.0347 | 3 | 1 |
100,189 | 1.9985 | 1.4389 | 1.05709 | 2.6314 | 75.05 | -0.24 | -0.0254 | 0.2146 | 1,242.7606 | 0.177452 | -461.35937 | -461.348137 | -461.347193 | -461.395552 | 40.014 | COC(C)(C=O)C(C)O | COC(C)(C=O)C(C)O | true | CCC(C)(CC)C(C)C | 132.159 | 33.1588 | -0.0288 | 3 | 1 | |
96,630 | 3.24297 | 0.96411 | 0.74735 | 3.2653 | 73.41 | -0.2479 | -0.0566 | 0.1913 | 1,470.4099 | 0.122359 | -471.232235 | -471.222468 | -471.221524 | -471.267687 | 33.694 | CN=C(N)C(=O)OC=N | CN=C(N)C(=O)OC=N | true | CCCC(C)C(C)CC | 129.119 | 32.4221 | -0.87633 | 4 | 2 | |
54,943 | 2.58889 | 1.81036 | 1.32198 | 2.5968 | 67.77 | -0.2441 | 0.0154 | 0.2595 | 973.3285 | 0.138653 | -455.146891 | -455.13953 | -455.138586 | -455.178575 | 29.052 | [O-]C(=O)C1CN(C1)C=[NH2+] | [NH2+]=CN1CC(C(=O)[O-])C1 | false | CCC1CC(C(C)C)C1 | C1CNC1 | 128.131 | 28.0594 | -3.5445 | 2 | 1 |
19,433 | 3.96367 | 1.94144 | 1.62226 | 1.0312 | 67.62 | -0.2458 | 0.0782 | 0.324 | 831.753 | 0.144227 | -363.828509 | -363.821951 | -363.821007 | -363.859049 | 26.171 | C1NC11CCC2OC12 | C1CC2(CN2)C2OC12 | false | C1CC2(CC2)C2CC12 | C1CC2(CN2)C2OC12 | 111.144 | 28.6287 | -0.1104 | 2 | 1 |
67,260 | 2.64071 | 2.16276 | 1.70852 | 1.7275 | 77.11 | -0.2338 | 0.0818 | 0.3156 | 885.1447 | 0.161569 | -385.838197 | -385.831681 | -385.830737 | -385.868629 | 27.847 | CC12C3CC1C1C3OC21 | CC12C3CC1C1C3OC12 | false | CC12C3CC1C1C3CC12 | C1C2C3OC4C2C1C34 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
96,387 | 1.95236 | 1.61804 | 1.16611 | 3.8832 | 85.12 | -0.3025 | 0.037 | 0.3395 | 1,186.5635 | 0.196536 | -367.264312 | -367.255471 | -367.254527 | -367.297474 | 34.372 | CC1CCCCC1C#N | CC1CCCCC1C#N | true | CCC1CCCCC1C | C1CCCCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
71,969 | 2.76036 | 1.70479 | 1.2296 | 4.4791 | 77.88 | -0.2356 | 0.0072 | 0.2428 | 1,018.4725 | 0.136974 | -380.817649 | -380.810021 | -380.809076 | -380.849517 | 29.84 | CC12CC3NC1(C#N)C23 | CC12CC3NC1(C#N)C32 | false | CCC12CC3CC1(C)C32 | C1C2NC3C1C23 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
101,857 | 2.45946 | 0.88764 | 0.75069 | 3.4315 | 83.71 | -0.2401 | 0.037 | 0.277 | 1,648.307 | 0.190729 | -441.470647 | -441.459443 | -441.458498 | -441.508095 | 38.655 | COC(C)COC=NC | CN=COCC(C)OC | false | CCCCCC(C)CC | 131.175 | 36.839 | 0.696 | 3 | 0 | |
17,404 | 4.37785 | 1.53392 | 1.49899 | 1.0549 | 68.49 | -0.2408 | 0.0749 | 0.3158 | 917.2351 | 0.141769 | -363.792541 | -363.785265 | -363.78432 | -363.823909 | 28.047 | CC1NC11CC2OC12 | CC1NC12CC1OC12 | false | CC1CC12CC1CC12 | C1NC12CC1OC12 | 111.144 | 28.6067 | -0.112 | 2 | 1 |
130,195 | 3.58782 | 1.75246 | 1.18004 | 5.3948 | 64.97 | -0.2164 | -0.006 | 0.2105 | 937.2585 | 0.092926 | -445.102308 | -445.095481 | -445.094537 | -445.133363 | 26.012 | NC1=NNC2=NN=CN12 | Nc1n[nH]c2nncn12 | false | CC1CCC2CCCC12 | c1nnc2[nH]ncn12 | 124.107 | 29.5451 | -0.9654 | 5 | 2 |
12,495 | 3.38707 | 1.93388 | 1.3298 | 2.665 | 61.2 | -0.2391 | -0.0259 | 0.2132 | 897.8043 | 0.130938 | -420.877321 | -420.870071 | -420.869127 | -420.909582 | 26.713 | O=C1COCCOC1 | O=C1COCCOC1 | true | CC1CCCCCC1 | O=C1COCCOC1 | 116.116 | 26.645 | -0.3977 | 3 | 0 |
132,930 | 3.12256 | 1.34809 | 0.94159 | 2.9973 | 61.28 | -0.2263 | -0.0496 | 0.1767 | 1,084.3265 | 0.077315 | -521.930065 | -521.923142 | -521.922197 | -521.961628 | 26.251 | FC1=CNC(=O)C=C1F | O=c1cc(F)c(F)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 131.081 | 26.9787 | 0.6531 | 1 | 1 |
127,725 | 3.32927 | 1.45951 | 1.02758 | 0.4151 | 77.55 | -0.244 | -0.0807 | 0.1633 | 1,131.148 | 0.124571 | -430.238988 | -430.230654 | -430.229709 | -430.272111 | 30.253 | CN1N=NC(C)=NC1=N | Cc1nnn(C)c(=N)n1 | false | CC1CCC(C)C(C)C1 | N=c1ncnn[nH]1 | 125.135 | 29.3897 | -1.00201 | 5 | 1 |
63,884 | 2.74333 | 1.62662 | 1.35697 | 2.6372 | 75.09 | -0.2258 | -0.0166 | 0.2092 | 1,020.3686 | 0.158081 | -423.023137 | -423.014841 | -423.013897 | -423.055455 | 32.667 | CC1(C)OC2CC1C2=O | CC1(C)OC2CC1C2=O | true | CC1C2CC1C(C)(C)C2 | O=C1C2COC1C2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
70,479 | 3.31163 | 0.95984 | 0.85152 | 4.0291 | 80.84 | -0.2321 | -0.0139 | 0.2182 | 1,401.8612 | 0.169636 | -403.118529 | -403.109371 | -403.108427 | -403.153176 | 33.735 | CC12NC1CC2CC=O | CC12NC1CC2CC=O | true | CCCC1CC2CC12C | C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
62,404 | 2.36127 | 1.52818 | 1.35707 | 3.1028 | 79.24 | -0.2364 | -0.0205 | 0.2159 | 1,047.8927 | 0.133703 | -384.645631 | -384.636984 | -384.63604 | -384.678575 | 32.9 | CC1(C#C)C2CC2C1=O | C#CC1(C)C(=O)C2CC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
43,763 | 4.68404 | 1.04351 | 0.97279 | 4.3016 | 76.88 | -0.2444 | -0.0069 | 0.2375 | 1,236.3454 | 0.147609 | -401.916794 | -401.908832 | -401.907888 | -401.949862 | 30.584 | O=C1CC2(CN12)C1CC1 | O=C1CC2(C3CC3)CN12 | false | CC1CC2(C3CC3)CC12 | O=C1CC2(C3CC3)CN12 | 123.155 | 31.785 | 0.3811 | 1 | 0 |
63,899 | 2.40142 | 1.70409 | 1.37781 | 1.91 | 75.19 | -0.2394 | -0.021 | 0.2185 | 1,030.5939 | 0.157622 | -423.042789 | -423.034096 | -423.033152 | -423.075882 | 33.347 | CC1(C)OC2CC2C1=O | CC1(C)OC2CC2C1=O | true | CC1C2CC2CC1(C)C | O=C1COC2CC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
113,828 | 3.84786 | 0.82077 | 0.73142 | 1.3052 | 91.78 | -0.2156 | 0.0859 | 0.3015 | 1,672.7404 | 0.216418 | -368.37243 | -368.362211 | -368.361267 | -368.408369 | 38.016 | CCN1CC1C1CC1C | CCN1CC1C1CC1C | true | CCC1CC1C1CC1C | C1CC1C1CN1 | 125.215 | 38.306 | 1.3465 | 1 | 0 |
29,031 | 2.58234 | 1.75373 | 1.16212 | 1.7642 | 83.97 | -0.2357 | -0.0871 | 0.1485 | 1,047.12 | 0.125461 | -396.94101 | -396.933188 | -396.932244 | -396.973416 | 29.302 | CC1=CN=CC=NC1=N | Cc1cnccnc1=N | false | CC1CCCCCC1C | N=c1ccnccn1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
94,859 | 3.21575 | 1.29162 | 1.15935 | 3.545 | 70.87 | -0.2409 | 0.0595 | 0.3004 | 1,115.6204 | 0.159344 | -460.139735 | -460.131407 | -460.130463 | -460.17315 | 31.301 | OC1COC2(COC2)C1 | OC1COC2(COC2)C1 | true | CC1CCC2(CCC2)C1 | C1COC2(C1)COC2 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
10,709 | 2.45344 | 2.04684 | 1.42049 | 2.8384 | 67.89 | -0.2364 | 0.0282 | 0.2646 | 951.1726 | 0.153961 | -381.139892 | -381.131245 | -381.130301 | -381.173008 | 32.098 | CCC1(CN1)C(N)=O | CCC1(C(N)=O)CN1 | false | CCC1(C(C)C)CC1 | C1CN1 | 114.148 | 30.2191 | -0.7763 | 2 | 2 |
32,816 | 3.24162 | 1.09485 | 0.84768 | 2.735 | 79.74 | -0.2084 | 0.0333 | 0.2417 | 1,372.0868 | 0.159607 | -419.240685 | -419.231317 | -419.230373 | -419.275653 | 33.224 | COCC1=C(C)NC=N1 | COCc1nc[nH]c1C | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.159 | 34.0377 | 0.86452 | 2 | 1 |
105,654 | 1.95624 | 1.42968 | 1.22371 | 5.7367 | 72.63 | -0.2536 | 0.0116 | 0.2652 | 1,141.419 | 0.148368 | -435.237357 | -435.227981 | -435.227037 | -435.271967 | 34.149 | NC1CNC1(CO)C#N | N#CC1(CO)NCC1N | false | CCC1(CC)CCC1C | C1CNC1 | 127.147 | 31.4079 | -1.82842 | 4 | 3 |
52,585 | 2.02522 | 1.06984 | 0.7296 | 0.7887 | 90.41 | -0.2458 | 0.0424 | 0.2883 | 1,582.7953 | 0.156209 | -348.678189 | -348.667848 | -348.666903 | -348.715178 | 36.556 | CC#CC(C#C)C1CC1 | C#CC(C#CC)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
126,585 | 5.40704 | 0.65652 | 0.6285 | 3.707 | 78.17 | -0.2664 | -0.036 | 0.2304 | 1,802.6472 | 0.158562 | -419.198094 | -419.18898 | -419.188036 | -419.233445 | 32.332 | CCCCC1=CON=N1 | CCCCc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 126.159 | 32.91 | 1.4122 | 3 | 0 |
89,204 | 2.43743 | 1.61684 | 1.28224 | 3.7453 | 77.71 | -0.2308 | 0.0249 | 0.2557 | 1,078.3211 | 0.158563 | -419.187547 | -419.178794 | -419.177849 | -419.220546 | 33.485 | CC1OC2(C)C1NC2=N | CC1OC2(C)C(=N)NC12 | false | CC1CC2(C)C(C)CC12 | N=C1NC2COC12 | 126.159 | 33.6024 | 0.11287 | 2 | 2 |
43,552 | 2.53337 | 1.53214 | 1.09476 | 2.3061 | 60.15 | -0.3014 | -0.0444 | 0.257 | 1,035.0006 | 0.076465 | -472.61568 | -472.608202 | -472.607258 | -472.648193 | 26.495 | O=C1OC(C#N)C11CO1 | N#CC1OC(=O)C12CO2 | false | CCC1CC(C)C12CC2 | O=C1OCC12CO2 | 125.083 | 24.176 | -0.79562 | 4 | 0 |
132,871 | 3.04572 | 1.36306 | 0.9432 | 4.3446 | 76.3 | -0.1762 | -0.0285 | 0.1477 | 1,153.837 | 0.114301 | -458.125113 | -458.117311 | -458.116367 | -458.157225 | 30.298 | NC1=CNC(=N)C(F)=C1 | N=c1[nH]cc(N)cc1F | false | CC1CCC(C)C(C)C1 | N=c1cccc[nH]1 | 127.122 | 31.0178 | 0.21547 | 2 | 3 |
23,222 | 3.58191 | 1.32161 | 1.13317 | 1.1623 | 82.92 | -0.22 | -0.0311 | 0.1889 | 1,101.5439 | 0.150218 | -401.90884 | -401.901641 | -401.900697 | -401.940195 | 29.551 | ON=C1C=CC2CC1C2 | ON=C1C=CC2CC1C2 | true | CCC1CCC2CC1C2 | N=C1C=CC2CC1C2 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
80,400 | 2.77769 | 1.26108 | 1.15102 | 0.1162 | 91.58 | -0.2548 | 0.0735 | 0.3282 | 1,257.0359 | 0.229604 | -352.367458 | -352.358047 | -352.357102 | -352.400917 | 37.833 | CC1C2CC(C)(C)CC12 | CC1C2CC(C)(C)CC12 | true | CC1C2CC(C)(C)CC12 | C1CC2CC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
129,580 | 5.10401 | 1.08084 | 0.89319 | 5.4881 | 71.69 | -0.2268 | -0.0227 | 0.2042 | 1,209.3271 | 0.103068 | -466.209771 | -466.201977 | -466.201033 | -466.242598 | 29.009 | NC(N)=NC1=NC=NO1 | NC(N)=Nc1ncno1 | false | CC(C)CC1CCCC1 | c1ncon1 | 127.107 | 29.7678 | -1.0255 | 4 | 2 |
11,801 | 3.49096 | 1.75637 | 1.32378 | 1.8996 | 65.02 | -0.2431 | -0.0283 | 0.2149 | 925.673 | 0.128241 | -383.726141 | -383.718356 | -383.717412 | -383.75842 | 28.699 | CC1C(=O)CC11CO1 | CC1C(=O)CC12CO2 | false | CC1CC2(CC2)C1C | O=C1CC2(CO2)C1 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
128,873 | 9.94691 | 0.67305 | 0.63039 | 2.5582 | 76.82 | -0.3009 | -0.1048 | 0.1961 | 1,566.1526 | 0.05475 | -430.404824 | -430.397847 | -430.396903 | -430.437178 | 24.17 | N#CC#CC1=NON=C1 | N#CC#Cc1cnon1 | false | CCCCC1CCCC1 | c1cnon1 | 119.083 | 26.789 | -0.05532 | 4 | 0 |
88,527 | 3.21014 | 1.30253 | 1.15659 | 1.6659 | 83.28 | -0.2326 | 0.0822 | 0.3148 | 1,163.3267 | 0.182527 | -387.013603 | -387.005345 | -387.0044 | -387.046434 | 32.849 | CC1CC1C12CC(C1)O2 | CC1CC1C12CC(C1)O2 | true | CC1CC1C12CC(C1)C2 | C1CC1C12CC(C1)O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
109,476 | 2.15879 | 1.59992 | 0.95993 | 1.2366 | 73.76 | -0.2602 | -0.0415 | 0.2187 | 1,210.9726 | 0.147124 | -439.127039 | -439.118238 | -439.117294 | -439.161382 | 32.017 | CCC1C(=N)OCC1=O | CCC1C(=N)OCC1=O | true | CCC1C(C)CCC1C | N=C1CC(=O)CO1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
96,002 | 2.2556 | 1.62426 | 1.21237 | 1.3202 | 77.66 | -0.2432 | 0.082 | 0.3253 | 1,125.5192 | 0.183297 | -424.211822 | -424.203099 | -424.202155 | -424.245602 | 32.819 | CC1CCOC1C1CO1 | CC1CCOC1C1CO1 | true | CC1CCCC1C1CC1 | C1COC(C2CO2)C1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
38,713 | 2.55955 | 1.98542 | 1.56537 | 1.1791 | 81.16 | -0.2359 | 0.0799 | 0.3159 | 950.8204 | 0.186565 | -387.072717 | -387.065868 | -387.064924 | -387.103353 | 29.726 | C1C2CC3CC12CCO3 | C1CC23CC(CC2C3)O1 | false | C1CC2CC3CC3(C1)C2 | C1CC23CC(CC2C3)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
133,318 | 2.38664 | 1.83671 | 1.03858 | 2.6829 | 61.32 | -0.2409 | -0.0419 | 0.199 | 1,006.2977 | 0.077014 | -518.065488 | -518.058319 | -518.057375 | -518.097064 | 27.107 | NC1=C(F)C(F)=CN=N1 | Nc1nncc(F)c1F | false | CC1CCCC(C)C1C | c1ccnnc1 | 131.085 | 26.3604 | 0.337 | 3 | 1 |
111,893 | 2.71703 | 1.22621 | 0.94541 | 1.4504 | 88.79 | -0.2233 | 0.0216 | 0.245 | 1,345.2546 | 0.194835 | -367.205962 | -367.196872 | -367.195928 | -367.239679 | 34.93 | CCC1C=C(C)C2NC12 | CCC1C=C(C)C2NC12 | true | CCC1CC(C)C2CC12 | C1=CC2NC2C1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
58,562 | 2.0873 | 1.44235 | 1.17737 | 2.7926 | 81.44 | -0.2534 | 0.0688 | 0.3222 | 1,216.0945 | 0.203247 | -425.4186 | -425.408081 | -425.407137 | -425.453278 | 40.039 | CC(C)C1(O)CCC1O | CC(C)C1(O)CCC1O | true | CC(C)C1(C)CCC1C | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
119,290 | 2.13237 | 1.31161 | 0.95778 | 2.4083 | 76.8 | -0.2407 | 0.0176 | 0.2583 | 1,301.3077 | 0.158338 | -419.183523 | -419.173976 | -419.173032 | -419.218572 | 34.048 | CCOC1(CNC1)C#N | CCOC1(C#N)CNC1 | false | CCCC1(CC)CCC1 | C1CNC1 | 126.159 | 32.8397 | -0.11152 | 3 | 1 |
110,228 | 2.08846 | 1.56544 | 1.05508 | 3.5478 | 72.55 | -0.245 | 0.0034 | 0.2484 | 1,168.7895 | 0.146977 | -439.07667 | -439.067817 | -439.066872 | -439.110463 | 33.097 | CC12NC(=O)C1C2CO | CC12NC(=O)C1C2CO | true | CCC1C2C(C)CC12C | O=C1NC2CC12 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
39,153 | 3.03318 | 2.16229 | 1.50661 | 4.0087 | 70.78 | -0.2321 | 0.0159 | 0.2481 | 872.7407 | 0.140394 | -417.989239 | -417.983065 | -417.982121 | -418.019656 | 25.292 | C1C2COC3=NCC1N23 | C1N=C2OCC3CC1N23 | false | C1CC2CC3CCC1C23 | C1N=C2OCC3CC1N23 | 124.143 | 32.286 | -0.1709 | 3 | 0 |
72,121 | 2.33589 | 2.1956 | 1.69533 | 0.1304 | 85.73 | -0.2278 | 0.02 | 0.2478 | 934.1147 | 0.185969 | -349.954541 | -349.947651 | -349.946707 | -349.985105 | 30.127 | CC12CC3CC1C=CC23 | CC12CC3CC1C=CC32 | false | CC12CC3CC1CCC32 | C1=CC2C3CC1C2C3 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
84,510 | 2.98125 | 1.63822 | 1.40474 | 1.9987 | 78.94 | -0.221 | 0.0047 | 0.2257 | 999.7034 | 0.160205 | -385.838219 | -385.830768 | -385.829824 | -385.869635 | 30.37 | CC1C=CC23CC12CO3 | CC1C=CC23CC12CO3 | true | CC1CCC23CCC12C3 | C1=CC23CC2(C1)CO3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
99,550 | 2.1845 | 1.26598 | 0.85381 | 5.8386 | 77.23 | -0.2672 | 0.0071 | 0.2743 | 1,344.9008 | 0.146616 | -398.145556 | -398.135351 | -398.134407 | -398.181228 | 35.41 | CNC(C#N)C(C)C#N | CNC(C#N)C(C)C#N | true | CCC(C)C(CC)CC | 123.159 | 33.2377 | 0.25766 | 3 | 1 | |
15,823 | 5.18888 | 1.03176 | 0.89582 | 1.7821 | 66.23 | -0.2478 | 0.0059 | 0.2537 | 1,264.0569 | 0.140775 | -400.989929 | -400.981066 | -400.980121 | -401.024567 | 30.46 | OCCC(=O)N1CC1 | O=C(CCO)N1CC1 | false | CCCC(C)C1CC1 | C1CN1 | 115.132 | 28.2828 | -0.789 | 2 | 1 |
58,146 | 2.04845 | 1.3602 | 1.27742 | 2.2554 | 76.21 | -0.2144 | -0.0423 | 0.1721 | 1,163.049 | 0.16615 | -440.279543 | -440.268853 | -440.267909 | -440.315036 | 37.918 | CN(C)C(C)(C=O)C=O | CN(C)C(C)(C=O)C=O | true | CCC(C)(CC)C(C)C | 129.159 | 34.22 | -0.2955 | 3 | 0 | |
133,656 | 2.45462 | 1.14981 | 1.0798 | 1.718 | 60.6 | -0.2875 | 0.0626 | 0.3501 | 1,207.689 | 0.141979 | -570.603401 | -570.593533 | -570.592588 | -570.638365 | 35.879 | CC(C)C(O)C(F)(F)F | CC(C)C(O)C(F)(F)F | true | CC(C)C(C)C(C)(C)C | 142.12 | 26.8998 | 1.5656 | 1 | 1 | |
30,140 | 3.77326 | 1.05775 | 1.03345 | 1.9611 | 74.48 | -0.2248 | 0.0129 | 0.2377 | 1,216.099 | 0.136148 | -421.834532 | -421.826593 | -421.825649 | -421.867618 | 29.687 | CC1OC1C1=COC=C1 | CC1OC1c1ccoc1 | false | CC1CC1C1CCCC1 | c1cc(C2CO2)co1 | 124.139 | 31.996 | 1.7394 | 2 | 0 |
75,542 | 2.20595 | 1.66622 | 1.19568 | 1.6982 | 80.61 | -0.238 | 0.0185 | 0.2565 | 1,133.3526 | 0.181858 | -424.240208 | -424.231004 | -424.230059 | -424.273394 | 35.892 | CC1=CCOCC1(C)O | CC1=CCOCC1(C)O | true | CC1CCCCC1(C)C | C1=CCOCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
39,698 | 3.78186 | 1.68096 | 1.53821 | 1.9269 | 73.89 | -0.2237 | 0.0751 | 0.2989 | 896.8565 | 0.137652 | -384.615773 | -384.609628 | -384.608684 | -384.646007 | 26.36 | C1OC11C2C3C2C2C3C12 | C1OC12C1C3C1C1C3C12 | false | C1CC12C1C3C1C1C3C12 | C1OC12C1C3C1C1C3C12 | 120.151 | 29.623 | 0.507 | 1 | 0 |
71,962 | 2.71554 | 1.84591 | 1.60304 | 1.2662 | 80.29 | -0.2497 | 0.0831 | 0.3329 | 948.3817 | 0.186151 | -387.108426 | -387.101458 | -387.100514 | -387.139131 | 30.328 | OC12CC3CC(CC13)C2 | OC12CC3CC(C1)C2C3 | false | CC12CC3CC(C1)C2C3 | C1C2CC3CC1C3C2 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
112,111 | 2.99633 | 1.37139 | 0.97731 | 4.7791 | 70.74 | -0.2582 | -0.0074 | 0.2508 | 1,166.7627 | 0.136713 | -458.999184 | -458.991003 | -458.990059 | -459.033112 | 30.155 | OCC1C=CCOC1=O | O=C1OCC=CC1CO | false | CCC1CCCCC1C | O=C1CC=CCO1 | 128.127 | 30.6748 | -0.2921 | 3 | 1 |
10,661 | 3.03698 | 1.6192 | 1.29762 | 4.1042 | 62.37 | -0.2569 | -0.0319 | 0.225 | 962.1 | 0.128491 | -420.861518 | -420.853046 | -420.852102 | -420.894393 | 30.667 | OCC1(CC1O)C=O | O=CC1(CO)CC1O | false | CCC1(CC)CC1C | C1CC1 | 116.116 | 26.2066 | -1.0714 | 3 | 2 |
101,025 | 2.05557 | 1.22344 | 0.93736 | 1.6282 | 81.54 | -0.2594 | 0.0633 | 0.3227 | 1,387.042 | 0.20383 | -425.410078 | -425.399388 | -425.398444 | -425.446222 | 39.7 | CCC(O)C1(CO)CC1 | CCC(O)C1(CO)CC1 | true | CCC(C)C1(CC)CC1 | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
8,099 | 2.83397 | 1.99288 | 1.47175 | 4.1135 | 66.11 | -0.2359 | -0.0074 | 0.2286 | 888.3792 | 0.128667 | -383.727546 | -383.71968 | -383.718735 | -383.75948 | 29.578 | CC1C2C(=O)CC12O | CC1C2C(=O)CC12O | true | CC1CC2(C)C(C)C12 | O=C1CC2CC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
20,605 | 3.30195 | 2.04895 | 1.27846 | 3.7926 | 64.66 | -0.203 | 0.0324 | 0.2354 | 911.8096 | 0.119452 | -395.984621 | -395.976483 | -395.975539 | -396.01682 | 29.862 | CC1=C(N)ON=C1N | Cc1c(N)noc1N | false | CC1CCC(C)C1C | c1cnoc1 | 113.12 | 30.0648 | 0.14742 | 4 | 2 |
30,199 | 2.73608 | 1.63295 | 1.08572 | 2.8668 | 75.53 | -0.1938 | 0.0578 | 0.2515 | 1,094.909 | 0.137686 | -418.01922 | -418.01133 | -418.010385 | -418.051933 | 29.877 | CC1CC2=CN=C(O)N12 | CC1Cc2cnc(O)n21 | false | CC1CCC2CC(C)C12 | c1ncn2c1CC2 | 124.143 | 32.3068 | 0.7058 | 3 | 1 |
130,332 | 3.25883 | 1.39874 | 1.00596 | 5.2544 | 67.86 | -0.2253 | -0.0319 | 0.1934 | 1,094.2128 | 0.103048 | -466.148941 | -466.141381 | -466.140437 | -466.181216 | 28.492 | NC1=NON=C1NC=N | N=CNc1nonc1N | false | CCCC1CCCC1C | c1cnon1 | 127.107 | 31.1168 | -0.32923 | 5 | 3 |
77,777 | 2.60466 | 1.44534 | 1.09783 | 2.5531 | 79.82 | -0.253 | -0.0049 | 0.2481 | 1,122.2756 | 0.122287 | -400.688381 | -400.679948 | -400.679004 | -400.721323 | 31.915 | CC1C2C(=N)OC12C#C | C#CC12OC(=N)C1C2C | false | CCC12CC(C)C1C2C | N=C1OC2CC12 | 121.139 | 33.0297 | 0.63177 | 2 | 1 |
3,153 | 4.5324 | 2.76917 | 1.98829 | 2.9514 | 51.04 | -0.2739 | -0.0074 | 0.2665 | 631.1622 | 0.091204 | -360.503577 | -360.497732 | -360.496788 | -360.533302 | 21.158 | O=C1OCC11CN1 | O=C1OCC12CN2 | false | CC1CCC12CC2 | O=C1OCC12CN2 | 99.089 | 21.6927 | -1.1148 | 3 | 1 |
14,655 | 14.8078 | 0.58586 | 0.57754 | 2.5951 | 71.43 | -0.2563 | -0.0352 | 0.2211 | 1,862.6791 | 0.13869 | -400.997276 | -400.987622 | -400.986677 | -401.033779 | 31.247 | CN=COCCC=O | CN=COCCC=O | true | CCCCCCCC | 115.132 | 31.049 | 0.2501 | 3 | 0 | |
87,244 | 3.55814 | 0.81949 | 0.81096 | 4.272 | 77.34 | -0.2474 | 0.0331 | 0.2805 | 1,493.4212 | 0.169248 | -440.294365 | -440.284239 | -440.283295 | -440.330514 | 36.526 | CC1(CNC=O)CC1O | CC1(CNC=O)CC1O | true | CCCCC1(C)CC1C | C1CC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
70,551 | 2.54463 | 1.56132 | 1.16118 | 2.9285 | 78.78 | -0.2205 | -0.0093 | 0.2113 | 1,112.3701 | 0.171765 | -403.158497 | -403.150191 | -403.149246 | -403.191179 | 32.923 | CC12CC1NCC(=O)C2 | CC12CC(=O)CNC1C2 | false | CC1CCC2CC2(C)C1 | O=C1CNC2CC2C1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
39,210 | 2.64636 | 1.89555 | 1.43657 | 2.2635 | 77.53 | -0.2222 | 0.0794 | 0.3015 | 971.1141 | 0.174528 | -403.103016 | -403.096134 | -403.09519 | -403.133852 | 29.016 | C1C2C3CC(CCN12)O3 | C1CN2CC2C2CC1O2 | false | C1CC2CC2C2CC1C2 | C1CN2CC2C2CC1O2 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
60,581 | 3.71189 | 0.97789 | 0.86713 | 2.3238 | 75.98 | -0.2267 | 0.0785 | 0.3052 | 1,380.156 | 0.169605 | -440.218802 | -440.209488 | -440.208544 | -440.253315 | 34.435 | CN1CC1C(O)C1CO1 | CN1CC1C(O)C1CO1 | true | CC1CC1C(C)C1CC1 | C1NC1CC1CO1 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
29,895 | 3.34122 | 1.45424 | 1.01967 | 4.2408 | 71.54 | -0.2544 | -0.0411 | 0.2133 | 1,095.2841 | 0.115456 | -450.198337 | -450.190583 | -450.189638 | -450.230899 | 28.553 | CN1C=NC(=O)NC1=N | Cn1cnc(=O)[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1[nH]cnc(=O)[nH]1 | 126.119 | 29.6834 | -1.41213 | 4 | 2 |
77,509 | 2.46957 | 1.55705 | 1.39917 | 1.4187 | 83.04 | -0.2331 | 0.0037 | 0.2367 | 1,079.3242 | 0.181753 | -387.07194 | -387.063216 | -387.062272 | -387.104339 | 35.279 | CC12CC(C)(C=C1)C2O | CC12C=CC(C)(C1)C2O | false | CC1C2(C)CCC1(C)C2 | C1=CC2CC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
33,940 | 3.26055 | 1.41869 | 1.23102 | 1.1927 | 82.49 | -0.2291 | 0.0334 | 0.2625 | 1,063.1123 | 0.148911 | -364.749015 | -364.741554 | -364.74061 | -364.780541 | 30.701 | C#CC12NC1CC1CC21 | C#CC12NC1CC1CC12 | false | CCC12CC1CC1CC12 | C1C2CC2C2NC12 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
110,559 | 3.37739 | 1.18897 | 1.05765 | 1.5408 | 87.26 | -0.2229 | 0.0908 | 0.3136 | 1,267.7521 | 0.193749 | -367.129301 | -367.12056 | -367.119615 | -367.162492 | 34.158 | CCC1C2C3CC2(C)N13 | CCC1C2C3CC2(C)N13 | true | CCC1C2C3CC2(C)C13 | C1C2C3CN2C13 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
32,596 | 2.81163 | 1.25562 | 0.93064 | 1.888 | 75.44 | -0.17 | 0.0604 | 0.2304 | 1,271.1128 | 0.148571 | -435.310571 | -435.301281 | -435.300337 | -435.345204 | 34.213 | CCN1C=C(N)N=C1O | CCn1cc(N)nc1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 127.147 | 33.9782 | 0.1908 | 4 | 2 |
95,455 | 3.04553 | 1.29278 | 1.00352 | 2.6937 | 83 | -0.2159 | 0.014 | 0.2299 | 1,220.1512 | 0.172669 | -403.130946 | -403.122426 | -403.121482 | -403.164241 | 32.662 | OC1CCC=C1C1CN1 | OC1CCC=C1C1CN1 | true | CC1CCCC1C1CC1 | C1=C(C2CN2)CCC1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
126,633 | 4.9819 | 0.8389 | 0.75776 | 1.8575 | 71.53 | -0.2554 | -0.0204 | 0.2351 | 1,501.9647 | 0.136962 | -451.323058 | -451.314458 | -451.313514 | -451.357387 | 30.635 | CCCN1N=NC(O)=N1 | CCCn1nnc(O)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 128.135 | 29.7728 | -0.2113 | 5 | 1 |
99,236 | 4.3979 | 0.833 | 0.76757 | 4.3437 | 67.26 | -0.24 | 0.0218 | 0.2618 | 1,484.5177 | 0.135359 | -492.35748 | -492.347517 | -492.346573 | -492.393743 | 34.255 | CNC(=O)OCC(N)=O | CNC(=O)OCC(N)=O | true | CCC(C)CCC(C)C | 132.119 | 29.6021 | -1.1723 | 3 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.