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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
72,248 | 2.41518 | 1.72594 | 1.48216 | 0.8538 | 74.75 | -0.2172 | 0.0698 | 0.287 | 999.5866 | 0.159396 | -422.994257 | -422.986217 | -422.985272 | -423.026247 | 31.816 | CC12CC3COC1C23O | CC12CC3COC1C32O | false | CC12CC3CCC1C32C | C1OC2C3CC1C32 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
20,801 | 3.23981 | 1.80945 | 1.23786 | 4.8899 | 67.4 | -0.2172 | 0.0132 | 0.2304 | 974.2525 | 0.131982 | -376.105061 | -376.096996 | -376.096051 | -376.138152 | 28.967 | CCC1=C(N)NN=N1 | CCc1nn[nH]c1N | false | CCC1CCCC1C | c1c[nH]nn1 | 112.136 | 30.1731 | -0.0507 | 3 | 2 |
81,379 | 2.28697 | 1.53264 | 1.21169 | 1.5549 | 84.13 | -0.243 | 0.0727 | 0.3157 | 1,162.988 | 0.207964 | -388.291076 | -388.282523 | -388.281579 | -388.32356 | 34.675 | CC1CCC2CC1C2O | CC1CCC2CC1C2O | true | CC1CCC2CC1C2C | C1CC2CC(C1)C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
96,975 | 4.22652 | 1.09088 | 0.97245 | 2.4923 | 74.94 | -0.2378 | 0.0253 | 0.2631 | 1,243.3208 | 0.146628 | -439.07876 | -439.070082 | -439.069138 | -439.112391 | 32.497 | CN=C1CC2(O)CC2O1 | CN=C1CC2(O)CC2O1 | true | CCC1CC2CC2(C)C1 | N=C1CC2CC2O1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
106,771 | 1.99528 | 1.56074 | 1.11362 | 0.9938 | 86.11 | -0.2376 | 0.0806 | 0.3182 | 1,239.591 | 0.20444 | -388.270557 | -388.260702 | -388.259758 | -388.304754 | 38.032 | CCC12CC1(O)CC2C | CCC12CC1(O)CC2C | true | CCC12CC1(C)CC2C | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
16,350 | 2.65315 | 2.19518 | 1.38831 | 4.2409 | 69.57 | -0.2332 | -0.0259 | 0.2073 | 918.2433 | 0.141365 | -363.843748 | -363.835901 | -363.834957 | -363.87606 | 29.242 | CC1CC(=O)C11CN1 | CC1CC(=O)C12CN2 | false | CC1CC(C)C12CC2 | O=C1CCC12CN2 | 111.144 | 29.5217 | -0.0627 | 2 | 1 |
95,732 | 3.08008 | 1.27265 | 0.96213 | 3.1106 | 70.1 | -0.2599 | 0.0143 | 0.2741 | 1,196.4741 | 0.148667 | -476.214 | -476.205648 | -476.204703 | -476.247012 | 31.607 | OC1COCC(=N)OC1 | N=C1COCC(O)CO1 | false | CC1CCCC(C)CC1 | N=C1COCCCO1 | 131.131 | 30.5045 | -0.62863 | 4 | 2 |
117,398 | 2.16012 | 1.05264 | 0.7172 | 2.1992 | 84.32 | -0.2271 | 0.0115 | 0.2386 | 1,605.7944 | 0.169099 | -436.475813 | -436.465081 | -436.464137 | -436.513634 | 36.897 | CCOC(=N)NC=NC | CCOC(=N)NC=NC | true | CCCCC(C)CCC | 129.163 | 36.9044 | 0.20537 | 3 | 2 | |
3,914 | 8.33522 | 1.99087 | 1.60703 | 4.6533 | 54.63 | -0.2508 | -0.0427 | 0.2081 | 693.134 | 0.080839 | -339.467091 | -339.461501 | -339.460557 | -339.496633 | 19.854 | O=CC1=CNN=C1 | O=Cc1cn[nH]c1 | false | CCC1CCCC1 | c1cn[nH]c1 | 96.089 | 23.9752 | 0.2222 | 2 | 1 |
88,642 | 3.01505 | 1.25732 | 1.08871 | 4.5953 | 71.57 | -0.2658 | 0.0152 | 0.2811 | 1,151.2038 | 0.147875 | -439.084082 | -439.075689 | -439.074745 | -439.117746 | 31.21 | CC1NC1C1CC(=O)O1 | CC1NC1C1CC(=O)O1 | true | CC1CC(C2CC2C)C1 | O=C1CC(C2CN2)O1 | 127.143 | 30.8827 | -0.3378 | 3 | 1 |
12,103 | 3.92267 | 1.21348 | 1.13569 | 0.1859 | 81.82 | -0.2611 | 0.0862 | 0.3473 | 1,183.8962 | 0.200039 | -313.048745 | -313.039984 | -313.03904 | -313.082227 | 33.654 | CC1(CC2CC2)CC1 | CC1(CC2CC2)CC1 | true | CC1(CC2CC2)CC1 | C1CC1CC1CC1 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
35,415 | 2.59993 | 1.57552 | 1.28864 | 0.6445 | 85.16 | -0.2337 | 0.0266 | 0.2602 | 1,057.5237 | 0.160339 | -348.722703 | -348.714862 | -348.713917 | -348.755459 | 31.101 | C#CC1CC2C=CCC12 | C#CC1CC2C=CCC12 | true | CCC1CC2CCCC12 | C1=CC2CCC2C1 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
128,621 | 3.10741 | 1.44569 | 0.99283 | 1.8387 | 69.27 | -0.2486 | -0.0802 | 0.1684 | 1,114.9372 | 0.102514 | -466.167226 | -466.159572 | -466.158628 | -466.199776 | 27.654 | COC1=NC(=N)NN=N1 | COc1nn[nH]c(=N)n1 | false | CCC1CCCC(C)C1 | N=c1ncnn[nH]1 | 127.107 | 26.5844 | -1.31223 | 5 | 2 |
89,569 | 4.69875 | 1.02586 | 0.97775 | 1.3045 | 71.55 | -0.2457 | 0.0222 | 0.268 | 1,222.3785 | 0.148385 | -439.086685 | -439.078741 | -439.077796 | -439.119716 | 30.394 | OC1CC2(C1)CN=CO2 | OC1CC2(CN=CO2)C1 | false | CC1CC2(CCCC2)C1 | C1=NCC2(CCC2)O1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
8,790 | 4.60473 | 1.28733 | 1.01234 | 1.0243 | 59.04 | -0.2552 | -0.1054 | 0.1498 | 1,059.5686 | 0.079477 | -418.445364 | -418.43672 | -418.435776 | -418.479306 | 29.037 | OCC(=O)C(=O)C#C | C#CC(=O)C(=O)CO | false | CCC(C)C(C)CC | 112.084 | 25.9328 | -1.2499 | 3 | 1 | |
34,913 | 2.99307 | 1.62097 | 1.30537 | 3.4184 | 73.18 | -0.2389 | 0.0558 | 0.2947 | 981.2726 | 0.124686 | -400.659727 | -400.652511 | -400.651567 | -400.691347 | 28.708 | C#CC1C2NC2C2OC12 | C#CC1C2NC2C2OC12 | true | CCC1C2CC2C2CC12 | C1C2NC2C2OC12 | 121.139 | 31.6957 | -0.6428 | 2 | 1 |
39,487 | 2.26811 | 1.8959 | 1.28183 | 1.6999 | 76.75 | -0.2408 | -0.0056 | 0.2353 | 1,027.5833 | 0.161264 | -422.99657 | -422.988972 | -422.988028 | -423.028354 | 30.222 | C1CC2OC2C=CCO1 | C1=CC2OC2CCOC1 | false | C1CCCC2CC2CC1 | C1=CC2OC2CCOC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
47,677 | 2.27291 | 1.66434 | 1.06819 | 2.7869 | 74.94 | -0.248 | 0.0029 | 0.2509 | 1,122.3413 | 0.151688 | -435.327258 | -435.319263 | -435.318319 | -435.359918 | 30.791 | N=C1CCCNC(=O)N1 | N=C1CCCNC(=O)N1 | true | CC1CCCCC(C)C1 | N=C1CCCNC(=O)N1 | 127.147 | 33.4951 | 0.05667 | 2 | 3 |
47,708 | 2.25453 | 1.70241 | 1.06236 | 3.1099 | 66.75 | -0.2535 | -0.0345 | 0.2189 | 1,088.4726 | 0.125943 | -475.08189 | -475.074117 | -475.073173 | -475.114626 | 28.909 | O=C1CCOCC(=O)N1 | O=C1CCOCC(=O)N1 | true | CC1CCCCC(C)C1 | O=C1CCOCC(=O)N1 | 129.115 | 28.5857 | -0.9505 | 3 | 1 |
25,918 | 4.52262 | 1.08477 | 0.88133 | 1.7162 | 70.71 | -0.1969 | -0.0185 | 0.1784 | 1,237.9921 | 0.114944 | -450.196547 | -450.188413 | -450.187469 | -450.229345 | 30.653 | NC(=O)N1C=NC(N)=C1 | NC(=O)n1cnc(N)c1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 126.119 | 31.6208 | -0.6079 | 4 | 2 |
83,171 | 3.12866 | 1.39506 | 1.21348 | 5.3861 | 68.03 | -0.2712 | 0.0366 | 0.3078 | 1,061.2956 | 0.136956 | -458.99016 | -458.982391 | -458.981447 | -459.022746 | 29.233 | CC1C2COC(=O)OC12 | CC1C2COC(=O)OC12 | true | CC1CCC2C(C)C2C1 | O=C1OCC2CC2O1 | 128.127 | 28.875 | 0.7877 | 3 | 0 |
129,998 | 5.23101 | 1.28895 | 1.04152 | 7.4727 | 70.54 | -0.2043 | -0.0113 | 0.193 | 1,058.344 | 0.104547 | -429.047332 | -429.040521 | -429.039576 | -429.078316 | 26.695 | NC1=NC2=C(C1)NN=N2 | NC1=Nc2nn[nH]c2C1 | false | CC1CC2CCCC2C1 | C1=Nc2nn[nH]c2C1 | 123.119 | 31.3691 | -0.6505 | 4 | 2 |
22,778 | 3.33396 | 1.01646 | 0.87405 | 1.5519 | 73.31 | -0.2455 | -0.0075 | 0.2379 | 1,344.1295 | 0.145082 | -476.14746 | -476.137898 | -476.136954 | -476.182516 | 34.608 | COC1CC(=NO)C1O | COC1CC(=NO)C1O | true | CCC1CC(CC)C1C | N=C1CCC1 | 131.131 | 30.6423 | -0.4038 | 4 | 2 |
112,956 | 4.31228 | 0.84405 | 0.78061 | 6.5706 | 72.23 | -0.2418 | 0.0208 | 0.2626 | 1,472.9297 | 0.161041 | -456.35385 | -456.344919 | -456.343975 | -456.388268 | 32.743 | NCC1CC([NH2+]1)C([O-])=O | NCC1CC(C(=O)[O-])[NH2+]1 | false | CCC1CC(C(C)C)C1 | C1C[NH2+]C1 | 130.147 | 28.1798 | -3.6007 | 3 | 2 |
20,912 | 3.31585 | 1.96118 | 1.34765 | 3.6554 | 66.2 | -0.2228 | 0.027 | 0.2499 | 917.1566 | 0.133066 | -376.135248 | -376.127504 | -376.126559 | -376.167832 | 27.962 | CCN1N=CN=C1N | CCn1ncnc1N | false | CCC1CCCC1C | c1nc[nH]n1 | 112.136 | 30.1084 | -0.1198 | 4 | 1 |
68,510 | 2.62988 | 1.83559 | 1.42562 | 1.7066 | 75.65 | -0.2342 | 0.0058 | 0.24 | 965.7678 | 0.148951 | -401.918824 | -401.911386 | -401.910442 | -401.950382 | 29.899 | CC12NC(C3CC13)C2=O | CC12NC(C1=O)C1CC12 | false | CC1C2CC1(C)C1CC21 | O=C1C2NC1C1CC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
14,822 | 3.32775 | 1.58225 | 1.15417 | 3.9615 | 69.53 | -0.2452 | 0.0173 | 0.2625 | 1,005.6162 | 0.117907 | -362.633275 | -362.625204 | -362.624259 | -362.667445 | 28.051 | O=CN1CCC1C#C | C#CC1CCN1C=O | false | CCC1CCC1CC | C1CNC1 | 109.128 | 30.008 | -0.1497 | 1 | 0 |
42,121 | 2.11103 | 1.56557 | 0.99603 | 0.8465 | 91.54 | -0.2394 | 0.0474 | 0.2867 | 1,266.7237 | 0.208539 | -351.139557 | -351.130688 | -351.129744 | -351.17259 | 35.008 | C1CCCC#CCCC1 | C1#CCCCCCCC1 | false | C1CCCCCCCC1 | C1#CCCCCCCC1 | 122.211 | 40.095 | 2.7341 | 0 | 0 |
48,755 | 3.20388 | 1.31235 | 1.05943 | 3.5965 | 71.66 | -0.2588 | -0.0338 | 0.225 | 1,112.5701 | 0.124332 | -437.901552 | -437.893913 | -437.892969 | -437.934035 | 28.943 | N=C1CC2(CC2O1)C=O | N=C1CC2(C=O)CC2O1 | false | CCC12CC(C)CC1C2 | N=C1CC2CC2O1 | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
35,173 | 3.50361 | 1.2636 | 1.11103 | 4.3892 | 81.84 | -0.2783 | 0.0321 | 0.3103 | 1,126.0054 | 0.14902 | -364.758525 | -364.751077 | -364.750132 | -364.790548 | 29.449 | N#CC1CC11C2CC1C2 | N#CC1CC12C1CC2C1 | false | CCC1CC12C1CC2C1 | C1C2CC1C21CC1 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
13,456 | 3.24481 | 1.14742 | 1.02566 | 1.2245 | 82.8 | -0.2103 | 0.0788 | 0.2891 | 1,308.9438 | 0.210123 | -330.306524 | -330.296372 | -330.295428 | -330.341741 | 36.57 | CCCN1C(C)C1C | CCCN1C(C)C1C | true | CCCC1C(C)C1C | C1CN1 | 113.204 | 35.921 | 1.489 | 1 | 0 |
56,929 | 2.13466 | 1.30047 | 0.96846 | 4.1598 | 82.28 | -0.2562 | 0.0324 | 0.2887 | 1,270.8328 | 0.145879 | -364.785724 | -364.776241 | -364.775297 | -364.82037 | 34.792 | CC(C#N)C1CC1C#C | C#CC1CC1C(C)C#N | false | CCC(C)C1CC1CC | C1CC1 | 119.167 | 35.207 | 1.41538 | 1 | 0 |
118,751 | 2.89903 | 0.82916 | 0.74917 | 0.1119 | 96.68 | -0.2723 | 0.0811 | 0.3534 | 1,733.8155 | 0.250688 | -353.566252 | -353.555278 | -353.554333 | -353.602288 | 41.6 | CCCC1(C)CC(C)C1 | CCCC1(C)CC(C)C1 | true | CCCC1(C)CC(C)C1 | C1CCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
50,120 | 5.88097 | 0.89357 | 0.84201 | 3.4473 | 79.11 | -0.2283 | -0.0278 | 0.2005 | 1,325.9569 | 0.122666 | -400.67485 | -400.666475 | -400.665531 | -400.708207 | 31.161 | O=CC1CC2(NC12)C#C | C#CC12CC(C=O)C1N2 | false | CCC1CC2(CC)CC12 | C1CC2NC12 | 121.139 | 32.6587 | -0.451 | 2 | 1 |
130,399 | 2.20507 | 1.55226 | 0.94937 | 4.2873 | 73.49 | -0.25 | -0.0464 | 0.2035 | 1,172.0776 | 0.099809 | -432.803295 | -432.794844 | -432.7939 | -432.837056 | 30.307 | NCC1=C(N=NO1)C#C | C#Cc1nnoc1CN | false | CCC1CCCC1CC | c1conn1 | 123.115 | 30.1244 | -0.4904 | 4 | 1 |
8,364 | 5.36283 | 1.20049 | 1.17869 | 1.3186 | 69.14 | -0.2344 | 0.0722 | 0.3066 | 1,092.7227 | 0.152581 | -384.855947 | -384.847987 | -384.847043 | -384.889135 | 28.929 | COCC12CC(C1)O2 | COCC12CC(C1)O2 | true | CCCC12CC(C1)C2 | C1C2CC1O2 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
126,251 | 2.04283 | 1.49592 | 0.9485 | 2.6425 | 78.28 | -0.2236 | 0.0306 | 0.2541 | 1,282.3699 | 0.159734 | -419.219523 | -419.210077 | -419.209133 | -419.254882 | 33.372 | CCC1=C(NN=C1)OC | CCc1cn[nH]c1OC | false | CCC1CCCC1CC | c1cn[nH]c1 | 126.159 | 34.5177 | 0.9807 | 2 | 1 |
11,043 | 4.12771 | 1.72202 | 1.43495 | 2.8572 | 71.71 | -0.2339 | 0.0752 | 0.3092 | 940.5235 | 0.165913 | -365.051879 | -365.044039 | -365.043095 | -365.083541 | 30.187 | CC1OCC2(C)NC12 | CC1OCC2(C)NC12 | true | CC1CCC2(C)CC12 | C1OCC2NC12 | 113.16 | 30.7427 | 0.1356 | 2 | 1 |
71,423 | 4.92722 | 1.16039 | 1.07531 | 3.7702 | 73.03 | -0.2515 | 0.0287 | 0.2802 | 1,116.2307 | 0.124063 | -400.698884 | -400.691376 | -400.690432 | -400.73079 | 28.88 | CC12OC3C1C2C3C#N | CC12OC3C(C#N)C1C32 | false | CCC1C2CC3(C)C1C23 | C1C2OC3C1C23 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
92,886 | 2.43234 | 1.29828 | 1.05432 | 1.3128 | 87.48 | -0.242 | 0.0241 | 0.2661 | 1,279.312 | 0.205245 | -388.317684 | -388.308124 | -388.30718 | -388.351214 | 37.764 | CC1CC=CC(C)(O)C1 | CC1CC=CC(C)(O)C1 | true | CC1CCCC(C)(C)C1 | C1=CCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
77,800 | 2.50839 | 1.41892 | 1.08025 | 3.9271 | 71.95 | -0.2564 | -0.0415 | 0.2149 | 1,122.5401 | 0.122914 | -437.890551 | -437.882198 | -437.881253 | -437.923633 | 30.793 | CC1C2C(=O)NC12C=O | CC1C2C(=O)NC12C=O | true | CCC12CC(C)C1C2C | O=C1NC2CC12 | 125.127 | 29.5917 | -0.6802 | 2 | 1 |
108,758 | 2.83191 | 1.15521 | 0.89725 | 3.6934 | 80.33 | -0.2333 | -0.0417 | 0.1916 | 1,318.2122 | 0.158439 | -423.06869 | -423.059433 | -423.058489 | -423.103428 | 33.917 | CCC1=CC(=O)CC1O | CCC1=CC(=O)CC1O | true | CCC1CC(C)CC1C | O=C1C=CCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
69,361 | 2.97684 | 1.30062 | 1.10681 | 2.8756 | 76.42 | -0.2378 | -0.0303 | 0.2075 | 1,165.7921 | 0.155853 | -423.004729 | -422.995496 | -422.994552 | -423.038673 | 34.445 | CC12CC1C(C)(O2)C=O | CC1(C=O)OC2(C)CC12 | false | CCC1(C)CC2(C)CC12 | C1OC2CC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
60,881 | 1.90308 | 1.45474 | 1.4226 | 3.8898 | 76.47 | -0.2486 | -0.021 | 0.2276 | 1,111.4426 | 0.155852 | -423.038742 | -423.02905 | -423.028106 | -423.073494 | 34.785 | CC(C=O)C1(CC1)C=O | CC(C=O)C1(C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
24,303 | 4.08554 | 1.6523 | 1.28031 | 4.0371 | 70.4 | -0.2214 | 0.0094 | 0.2308 | 932.2185 | 0.116443 | -416.824512 | -416.818386 | -416.817442 | -416.854996 | 24.528 | C1C2OC2C2=NC=CN12 | c1cn2c(n1)C1OC1C2 | false | C1CC2CC3CC3C2C1 | c1cn2c(n1)C1OC1C2 | 122.127 | 29.841 | 0.3366 | 3 | 0 |
49,259 | 2.72255 | 1.35172 | 0.92445 | 4.5009 | 75.86 | -0.2381 | -0.0705 | 0.1676 | 1,200.0845 | 0.125464 | -437.957084 | -437.949246 | -437.948302 | -437.989768 | 29.291 | O=CC1=CCCC(=O)N1 | O=CC1=CCCC(=O)N1 | true | CCC1CCCC(C)C1 | O=C1CCC=CN1 | 125.127 | 31.5237 | -0.0208 | 2 | 1 |
69,005 | 2.9141 | 1.26598 | 1.1461 | 2.7657 | 76.46 | -0.241 | 0.0761 | 0.317 | 1,153.4066 | 0.15843 | -422.968957 | -422.960491 | -422.959547 | -423.002099 | 32.491 | OC12CC1(CC2)C1CO1 | OC12CCC1(C1CO1)C2 | false | CC12CCC1(C1CC1)C2 | C1CC2(C3CO3)CC12 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
43,840 | 3.16671 | 1.57528 | 1.22689 | 4.9663 | 69.26 | -0.2628 | 0.0136 | 0.2764 | 1,009.0751 | 0.124999 | -437.884621 | -437.877518 | -437.876573 | -437.916252 | 27.837 | O=C1OC2(CC2)C2CN12 | O=C1OC2(CC2)C2CN12 | true | CC1CC2(CC2)C2CC12 | O=C1OC2(CC2)C2CN12 | 125.127 | 28.94 | 0.3534 | 2 | 0 |
120,305 | 3.16938 | 1.01034 | 0.91083 | 1.2116 | 79.47 | -0.2357 | 0.0825 | 0.3182 | 1,392.5532 | 0.180825 | -424.185813 | -424.176217 | -424.175273 | -424.220549 | 35.584 | CCOC1C2CCC12O | CCOC1C2CCC21O | false | CCCC1C2CCC12C | C1CC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
118,599 | 1.66335 | 1.18034 | 0.75381 | 3.8573 | 78.11 | -0.2738 | 0.0018 | 0.2756 | 1,527.4913 | 0.158005 | -419.252233 | -419.241906 | -419.240962 | -419.289006 | 35.504 | CCCC(NC=O)C#N | CCCC(C#N)NC=O | false | CCCC(CC)CCC | 126.159 | 33.5087 | 0.42468 | 2 | 1 | |
119,139 | 2.3304 | 1.0265 | 0.84684 | 0.6922 | 81.52 | -0.263 | 0.0692 | 0.3322 | 1,469.4934 | 0.2036 | -425.406514 | -425.395772 | -425.394828 | -425.442452 | 39.888 | CC(O)C1(CCO)CC1 | CC(O)C1(CCO)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
7,848 | 4.45495 | 1.10618 | 0.95348 | 3.8478 | 72.11 | -0.2347 | 0.039 | 0.2737 | 1,235.8055 | 0.164661 | -365.09053 | -365.081271 | -365.080327 | -365.125233 | 33.267 | CC1CC1CC(N)=O | CC1CC1CC(N)=O | true | CC(C)CC1CC1C | C1CC1 | 113.16 | 31.0824 | 0.5178 | 1 | 1 |
48,150 | 2.89148 | 1.07801 | 0.78525 | 3.7529 | 65.81 | -0.2681 | -0.1069 | 0.1612 | 1,316.2429 | 0.07451 | -472.635335 | -472.626547 | -472.625602 | -472.669933 | 29.774 | O=CC(=O)NC(=O)C#C | C#CC(=O)NC(=O)C=O | false | CCC(C)CC(C)CC | 125.083 | 28.0467 | -1.5387 | 3 | 1 | |
95,918 | 2.30445 | 1.51787 | 1.19171 | 2.1195 | 71.84 | -0.263 | 0.0116 | 0.2746 | 1,097.4895 | 0.146854 | -439.098842 | -439.089622 | -439.088678 | -439.133026 | 33.418 | CC1COCC1(O)C#N | CC1COCC1(O)C#N | true | CCC1(C)CCCC1C | C1CCOC1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
88,621 | 3.3986 | 1.07946 | 0.99332 | 1.6128 | 82.54 | -0.229 | 0.0804 | 0.3094 | 1,296.2805 | 0.182609 | -387.027728 | -387.019175 | -387.018231 | -387.06154 | 32.886 | CC1CC1C1C2COC12 | CC1CC1C1C2COC21 | false | CC1CC1C1C2CCC21 | C1CC1C1C2COC21 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
9,910 | 4.54523 | 0.88473 | 0.83846 | 1.7269 | 78.84 | -0.2584 | 0.0875 | 0.3459 | 1,485.9921 | 0.198303 | -350.200035 | -350.190266 | -350.189322 | -350.235102 | 35.268 | CCCCC1(C)CO1 | CCCCC1(C)CO1 | true | CCCCC1(C)CC1 | C1CO1 | 114.188 | 33.882 | 1.9655 | 1 | 0 |
110,915 | 2.32727 | 1.42704 | 1.09909 | 2.7959 | 79.6 | -0.2377 | -0.0251 | 0.2125 | 1,189.9987 | 0.169422 | -403.106798 | -403.097735 | -403.096791 | -403.141386 | 33.189 | CCN1C2CC(C=O)C12 | CCN1C2CC(C=O)C21 | false | CCC1CC2C(CC)C12 | C1CC2NC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
111,190 | 2.75932 | 1.24428 | 0.99673 | 2.4374 | 79.34 | -0.2415 | 0.0171 | 0.2587 | 1,215.8237 | 0.14753 | -401.81756 | -401.809269 | -401.808325 | -401.850661 | 32.024 | OCC1C2CN1C2C#C | C#CC1C2CN1C2CO | false | CCC1C2CC1C2CC | C1C2CN1C2 | 123.155 | 33.6908 | -0.7055 | 2 | 1 |
38,204 | 3.25379 | 1.77862 | 1.44165 | 1.8972 | 79.27 | -0.2332 | 0.006 | 0.2392 | 946.0005 | 0.162579 | -385.866025 | -385.859578 | -385.858634 | -385.89642 | 27.895 | C1C2CC3CC=CC13O2 | C1=CC23CC(CC2C1)O3 | false | C1CC2CC3CC2(C1)C3 | C1=CC23CC(CC2C1)O3 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
39,031 | 3.17363 | 1.80947 | 1.31808 | 2.6177 | 72.55 | -0.2402 | 0.0144 | 0.2547 | 956.4945 | 0.139983 | -417.998423 | -417.991779 | -417.990835 | -418.029309 | 26.712 | C1CC23NC2CN=C3O1 | C1CC23NC2CN=C3O1 | true | C1CC2CCC3CC23C1 | C1CC23NC2CN=C3O1 | 124.143 | 32.5257 | -0.4706 | 3 | 1 |
69,581 | 3.5872 | 1.31657 | 1.18433 | 2.9846 | 82.07 | -0.2282 | 0.0089 | 0.2371 | 1,114.7706 | 0.160452 | -382.025271 | -382.017414 | -382.01647 | -382.057206 | 31.599 | CC12NC1C1(CN1)C=C2 | CC12C=CC3(CN3)C1N2 | false | CC12CCC3(CC3)C1C2 | C1=CC2(CN2)C2NC12 | 122.171 | 35.2024 | -0.3713 | 2 | 2 |
37,648 | 3.19549 | 2.30586 | 2.05052 | 1.7923 | 75.34 | -0.2228 | 0.0728 | 0.2956 | 776.4655 | 0.152382 | -364.743589 | -364.73832 | -364.737376 | -364.772787 | 24.212 | C1C2C3C4C5C1C2C5N34 | C1C2C3C1C1C4C2C3N14 | false | C1C2C3C1C1C4C2C3C14 | C1C2C3C1C1C4C2C3N14 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
49,736 | 2.81221 | 1.31006 | 1.26905 | 4.342 | 69.11 | -0.2393 | -0.0187 | 0.2206 | 1,067.9635 | 0.136972 | -458.948736 | -458.941128 | -458.940184 | -458.981153 | 28.686 | O=CC1C2COCOC12 | O=CC1C2COCOC12 | true | CCC1C2CCCCC12 | C1OCC2CC2O1 | 128.127 | 28.736 | -0.1958 | 3 | 0 |
88,244 | 3.52906 | 0.71882 | 0.62904 | 3.9617 | 82.81 | -0.2537 | 0.0124 | 0.2662 | 1,732.9839 | 0.134956 | -380.829086 | -380.819496 | -380.818552 | -380.865917 | 33.307 | CC1NC1C#CCC#N | CC1NC1C#CCC#N | true | CCCCCC1CC1C | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
132,708 | 5.46889 | 1.02232 | 0.86131 | 3.6035 | 65.86 | -0.2641 | -0.0845 | 0.1796 | 1,186.0415 | 0.077684 | -476.819461 | -476.812538 | -476.811594 | -476.85137 | 24.958 | FC1=CN=C(C=O)N=C1 | O=Cc1ncc(F)cn1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 126.09 | 27.3775 | 0.4282 | 3 | 0 |
124,687 | 3.96709 | 0.92808 | 0.90644 | 3.5358 | 70.9 | -0.2699 | -0.0358 | 0.2341 | 1,320.2301 | 0.134729 | -455.122132 | -455.113145 | -455.112201 | -455.156653 | 31.83 | CC(CO)C1=CN=NO1 | CC(CO)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 128.131 | 29.7988 | 0.1654 | 4 | 1 |
61,366 | 4.17949 | 0.80401 | 0.78154 | 5.3859 | 75.04 | -0.2483 | -0.0742 | 0.1741 | 1,464.3271 | 0.121023 | -437.880806 | -437.870991 | -437.870047 | -437.916754 | 33.565 | CN(CC(=O)C#C)C=O | C#CC(=O)CN(C)C=O | false | CCC(C)CC(C)CC | 125.127 | 32.534 | -0.7231 | 2 | 0 | |
97,613 | 4.00227 | 0.55631 | 0.5135 | 4.0403 | 83.01 | -0.2431 | -0.0235 | 0.2196 | 2,143.6977 | 0.155369 | -423.00657 | -422.995573 | -422.994629 | -423.044925 | 37.153 | CCC#CC(O)CC=O | CCC#CC(O)CC=O | true | CCCCC(C)CCC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
28,303 | 5.36898 | 1.32645 | 1.06366 | 3.5045 | 69.87 | -0.1833 | 0.0312 | 0.2144 | 1,036.4899 | 0.104085 | -432.91364 | -432.906773 | -432.905829 | -432.94452 | 27.319 | OC1=CN2C=CNC2=N1 | Oc1cn2cc[nH]c2n1 | false | CC1CC2CCCC2C1 | c1cn2cc[nH]c2n1 | 123.115 | 31.2075 | 0.368 | 3 | 2 |
99,496 | 2.60685 | 1.07072 | 0.87092 | 1.4439 | 75.23 | -0.2312 | 0.0006 | 0.2318 | 1,396.9856 | 0.14462 | -439.063278 | -439.052733 | -439.051789 | -439.099703 | 36.182 | CNC(C#C)C(=O)OC | C#CC(NC)C(=O)OC | false | CCC(C)C(CC)CC | 127.143 | 33.6967 | -0.6194 | 3 | 1 | |
1,503 | 6.80956 | 1.31033 | 1.11394 | 3.686 | 52.1 | -0.2876 | -0.0886 | 0.1989 | 961.0852 | 0.08802 | -360.524672 | -360.516949 | -360.516005 | -360.557263 | 25.389 | OCCC(=O)C#N | N#CC(=O)CCO | false | CCCC(C)CC | 99.089 | 22.3228 | -0.53852 | 3 | 1 | |
51,611 | 6.33904 | 0.71911 | 0.70496 | 3.3515 | 83.71 | -0.2551 | 0.0258 | 0.2809 | 1,641.1509 | 0.170313 | -403.119737 | -403.110764 | -403.10982 | -403.154745 | 33.212 | N=COC1CC2(CC2)C1 | N=COC1CC2(CC2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CC2 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
99,498 | 2.43119 | 1.0974 | 0.78328 | 3.9863 | 70.26 | -0.2699 | -0.0497 | 0.2202 | 1,411.3507 | 0.133555 | -455.147787 | -455.137684 | -455.13674 | -455.183834 | 34.734 | CNC(C#N)C(=O)CO | CNC(C#N)C(=O)CO | true | CCC(C)C(CC)CC | 128.131 | 30.5535 | -1.34062 | 4 | 2 | |
101,339 | 2.8274 | 0.97362 | 0.81498 | 2.8708 | 86.71 | -0.2348 | 0.0791 | 0.314 | 1,521.6528 | 0.215935 | -405.520392 | -405.509782 | -405.508838 | -405.556072 | 39.411 | CCC1CN1C(C)CO | CCC1CN1C(C)CO | true | CCC(C)C1CC1CC | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
10,670 | 2.8228 | 2.14951 | 1.34779 | 0.7408 | 63.25 | -0.2702 | 0.005 | 0.2752 | 877.6767 | 0.107332 | -378.764338 | -378.756479 | -378.755535 | -378.796616 | 28.597 | NC(=O)C1(CC1)C#N | N#CC1(C(N)=O)CC1 | false | CCC1(C(C)C)CC1 | C1CC1 | 110.116 | 26.4744 | -0.22452 | 2 | 1 |
46,735 | 2.67159 | 1.72402 | 1.3538 | 2.9605 | 77.16 | -0.2238 | -0.0175 | 0.2064 | 1,002.0145 | 0.161084 | -385.886581 | -385.879248 | -385.878304 | -385.918646 | 29.314 | O=C1CCC2C3CC3C12 | O=C1CCC2C3CC3C12 | true | CC1CCC2C3CC3C12 | O=C1CCC2C3CC3C12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
107,709 | 3.38606 | 1.33215 | 1.14314 | 1.1734 | 83.62 | -0.243 | 0.0981 | 0.3411 | 1,166.0565 | 0.181544 | -387.015608 | -387.006944 | -387.006 | -387.048612 | 33.624 | COC12CC3(C)C1CC23 | COC12CC3(C)C1CC32 | false | CCC12CC3(C)C1CC32 | C1C2C3CC2C13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
110,743 | 2.51743 | 1.27615 | 1.07398 | 4.1361 | 75.98 | -0.2691 | 0.0043 | 0.2734 | 1,230.6289 | 0.157679 | -423.035512 | -423.026328 | -423.025384 | -423.069762 | 33.501 | CCC1C2OC(=O)C12C | CCC1C2OC(=O)C12C | true | CCC1C2CC(C)C12C | O=C1OC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
62,963 | 2.08962 | 1.85252 | 1.42058 | 1.4662 | 79.24 | -0.225 | 0.0729 | 0.2979 | 1,035.1395 | 0.169795 | -403.083777 | -403.075137 | -403.074193 | -403.116267 | 34.557 | CC1(O)C2NC2C11CC1 | CC1(O)C2NC2C12CC2 | false | CC1(C)C2CC2C12CC2 | C1CC12CC1NC12 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
105,990 | 2.73393 | 1.58876 | 1.21799 | 1.6974 | 82.08 | -0.2061 | 0.0742 | 0.2803 | 1,109.2537 | 0.1695 | -365.906306 | -365.897765 | -365.89682 | -365.93935 | 32.968 | CCC12C3C4C3C1(C)N24 | CCC12C3C4C3C1(C)N42 | false | CCC12C3C4C3C1(C)C42 | C12C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
114,373 | 2.29993 | 1.27198 | 0.99165 | 3.3895 | 76.75 | -0.2342 | -0.0225 | 0.2118 | 1,264.2657 | 0.157748 | -422.991606 | -422.982767 | -422.981823 | -423.025764 | 32.525 | CCC1OC2C(C=O)C12 | CCC1OC2C(C=O)C12 | true | CCC1CC2C(CC)C12 | C1OC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
62,810 | 2.28082 | 1.52988 | 1.35344 | 1.9465 | 82.86 | -0.2393 | 0.015 | 0.2543 | 1,083.5144 | 0.156322 | -385.791016 | -385.782048 | -385.781104 | -385.824109 | 34.962 | CC1(C)C2CC1(O2)C#C | C#CC12CC(O1)C2(C)C | false | CCC12CC(C1)C2(C)C | C1C2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
65,211 | 3.41778 | 1.23412 | 1.16192 | 0.2881 | 78.45 | -0.2271 | 0.0743 | 0.3014 | 1,150.5811 | 0.171309 | -403.077718 | -403.069478 | -403.068534 | -403.110606 | 32.74 | OC1(CC1)C1CC2CN12 | OC1(C2CC3CN32)CC1 | false | CC1(C2CC3CC32)CC1 | C1CC1C1CC2CN21 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
133,077 | 2.8943 | 1.26807 | 0.88734 | 1.9367 | 77.2 | -0.2082 | -0.0063 | 0.2019 | 1,238.3075 | 0.125265 | -442.097412 | -442.089366 | -442.088422 | -442.130388 | 29.872 | CNC1=NC=CC(F)=C1 | CNc1cc(F)ccn1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 126.134 | 33.7417 | 1.2624 | 2 | 1 |
89,270 | 2.57893 | 1.83831 | 1.37555 | 2.5467 | 66.35 | -0.2469 | 0.0555 | 0.3024 | 949.9705 | 0.135096 | -458.889188 | -458.881634 | -458.88069 | -458.920698 | 30.642 | OC1CC2(O)C3OC3C12 | OC1CC2(O)C3OC3C12 | true | CC1CC2(C)C3CC3C12 | C1CC2C1C1OC21 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
5,999 | 3.42791 | 1.17584 | 1.09941 | 1.9559 | 68 | -0.2553 | 0.0636 | 0.3188 | 1,190.0037 | 0.173739 | -423.261971 | -423.251781 | -423.250837 | -423.296735 | 36.365 | COCC(C)(O)CO | COCC(C)(O)CO | true | CCCC(C)(C)CC | 120.148 | 29.5856 | -0.6239 | 3 | 2 | |
114,134 | 4.75735 | 0.82302 | 0.77002 | 2.0483 | 78.6 | -0.2431 | 0.0679 | 0.311 | 1,509.0607 | 0.182188 | -424.182935 | -424.173449 | -424.172505 | -424.217392 | 35.543 | OCC1CC2(CO)CC12 | OCC1CC2(CO)CC12 | true | CCC1CC2(CC)CC12 | C1CC2CC12 | 128.171 | 32.8186 | -0.0028 | 2 | 2 |
42,063 | 2.36287 | 1.81165 | 1.13963 | 2.1669 | 80.5 | -0.2404 | -0.0263 | 0.2141 | 1,065.9859 | 0.149419 | -401.934567 | -401.926802 | -401.925858 | -401.966675 | 30.141 | C1OC=NCC=CC=C1 | C1=CCN=COCC=C1 | false | C1CCCCCCCC1 | C1=CCN=COCC=C1 | 123.155 | 37.591 | 1.1573 | 2 | 0 |
93,118 | 2.09179 | 1.78774 | 1.28486 | 4.2881 | 72.58 | -0.265 | 0.006 | 0.271 | 1,039.0185 | 0.137288 | -418.039654 | -418.03145 | -418.030506 | -418.072539 | 30.286 | CC1OC=NCC1C#N | CC1OC=NCC1C#N | true | CCC1CCCCC1C | C1=NCCCO1 | 124.143 | 33.009 | 0.57318 | 3 | 0 |
51,444 | 3.24464 | 1.11067 | 0.90539 | 3.902 | 66.07 | -0.2508 | -0.0459 | 0.2049 | 1,227.3258 | 0.109961 | -457.73578 | -457.727545 | -457.726601 | -457.769871 | 28.999 | O=CCC1C2OC2C1=O | O=CCC1C(=O)C2OC12 | false | CCCC1C(C)C2CC12 | O=C1CC2OC12 | 126.111 | 27.839 | -0.4583 | 3 | 0 |
130,913 | 2.75592 | 1.5885 | 1.00768 | 4.2927 | 64.93 | -0.2555 | -0.1048 | 0.1507 | 1,055.2654 | 0.076682 | -472.611342 | -472.604009 | -472.603064 | -472.643993 | 25.981 | O=CC1=NOC=CC1=O | O=Cc1noccc1=O | false | CCC1CCCCC1C | O=c1cconc1 | 125.083 | 28.1605 | -0.1527 | 4 | 0 |
60,968 | 4.13417 | 0.88344 | 0.76826 | 2.5163 | 72.95 | -0.2532 | -0.0379 | 0.2153 | 1,479.4565 | 0.156921 | -460.156853 | -460.147434 | -460.14649 | -460.191986 | 33.899 | CC1CC(O1)C(O)C=O | CC1CC(C(O)C=O)O1 | false | CCC(C)C1CC(C)C1 | C1COC1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
78,566 | 2.33817 | 1.82458 | 1.28413 | 2.6912 | 76.19 | -0.2307 | -0.0038 | 0.2269 | 1,041.045 | 0.1468 | -401.911782 | -401.903611 | -401.902667 | -401.944216 | 31.349 | CC1C2C(=O)C3N1C23C | CC1C2C(=O)C3N1C23C | true | CC1C2C(C)C3C1C23C | O=C1C2CN3C1C23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
20,775 | 3.56577 | 1.98736 | 1.28631 | 2.9457 | 58.53 | -0.3207 | -0.0869 | 0.2338 | 851.6871 | 0.072021 | -393.555885 | -393.549089 | -393.548145 | -393.587344 | 23.486 | CC1=NON=C1C#N | Cc1nonc1C#N | false | CCC1CCCC1C | c1cnon1 | 109.088 | 23.75 | 0.2497 | 4 | 0 |
15,875 | 2.60561 | 1.84436 | 1.25998 | 3.993 | 73.65 | -0.2384 | 0.0244 | 0.2628 | 1,027.1481 | 0.164786 | -365.088076 | -365.07936 | -365.078416 | -365.121578 | 31.426 | CC1CC(C)N1C=O | CC1CC(C)N1C=O | true | CCC1C(C)CC1C | C1CNC1 | 113.16 | 31.444 | 0.6255 | 1 | 0 |
115,273 | 3.41324 | 0.93256 | 0.88931 | 2.0212 | 81.44 | -0.2581 | 0.0654 | 0.3235 | 1,431.9836 | 0.205203 | -425.442079 | -425.432115 | -425.431171 | -425.476948 | 38.178 | CC1(O)CCC(CO)C1 | CC1(O)CCC(CO)C1 | true | CCC1CCC(C)(C)C1 | C1CCCC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
109,853 | 2.97917 | 0.95203 | 0.85318 | 4.0885 | 70.72 | -0.2383 | 0.0253 | 0.2635 | 1,377.764 | 0.14691 | -476.212642 | -476.203117 | -476.202173 | -476.24802 | 34.234 | OCC1C(O)C1NC=O | O=CNC1C(O)C1CO | false | CCCC1C(C)C1CC | C1CC1 | 131.131 | 29.5703 | -1.916 | 3 | 3 |
73,761 | 2.32685 | 1.6491 | 0.97675 | 6.3354 | 75.24 | -0.2324 | -0.0838 | 0.1486 | 1,162.9288 | 0.122628 | -437.957992 | -437.948693 | -437.947749 | -437.992754 | 32.476 | CC1=C(C)C(=O)C(=O)N1 | CC1=C(C)C(=O)C(=O)N1 | true | CC1CC(C)C(C)C1C | O=C1C=CNC1=O | 125.127 | 31.5237 | -0.0208 | 2 | 1 |
3,341 | 4.27867 | 3.12441 | 2.17305 | 1.3507 | 59.84 | -0.2189 | 0.078 | 0.2969 | 639.0353 | 0.13957 | -325.739818 | -325.73398 | -325.733035 | -325.769247 | 22.876 | C1C2COCCN12 | C1CN2CC2CO1 | false | C1CCC2CC2C1 | C1CN2CC2CO1 | 99.133 | 26.18 | -0.2992 | 2 | 0 |
101,869 | 5.2388 | 0.56301 | 0.53371 | 4.5619 | 84.76 | -0.2813 | 0.011 | 0.2923 | 2,087.1706 | 0.191593 | -404.35777 | -404.346677 | -404.345733 | -404.395325 | 38.341 | CCC(C)COCC#N | CCC(C)COCC#N | true | CCCCCC(C)CC | 127.187 | 35.887 | 1.57268 | 2 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.