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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
112,664 | 3.20414 | 1.06567 | 0.85133 | 3.2614 | 75.49 | -0.2417 | 0.012 | 0.2537 | 1,390.9551 | 0.171626 | -440.337161 | -440.327865 | -440.326921 | -440.371503 | 34.239 | CCC1CC(N)C(=O)O1 | CCC1CC(N)C(=O)O1 | true | CCC1CC(C)C(C)C1 | O=C1CCCO1 | 129.159 | 32.7634 | 0.0392 | 3 | 1 |
22,977 | 2.63192 | 1.09467 | 0.86639 | 1.9695 | 77.86 | -0.243 | 0.0039 | 0.2469 | 1,377.2481 | 0.169648 | -440.221714 | -440.211948 | -440.211004 | -440.257428 | 34.846 | CCC(=NO)C1COC1 | CCC(=NO)C1COC1 | true | CCC(CC)C1CCC1 | C1COC1 | 129.159 | 33.8215 | 0.873 | 3 | 1 |
56,559 | 2.8522 | 1.07589 | 0.92746 | 5.0231 | 69.41 | -0.2624 | 0.0047 | 0.2671 | 1,275.4136 | 0.133885 | -455.187776 | -455.177462 | -455.176518 | -455.223573 | 36.094 | CC(C(O)C#N)C(N)=O | CC(C(N)=O)C(O)C#N | false | CCC(C)C(C)C(C)C | 128.131 | 29.9782 | -1.00772 | 3 | 2 | |
114,958 | 3.62662 | 1.01242 | 0.86961 | 2.3237 | 74.51 | -0.2166 | 0.0636 | 0.2802 | 1,388.7252 | 0.159439 | -456.361915 | -456.352428 | -456.351484 | -456.396815 | 33.396 | CNC1=NCC(OC)O1 | CNC1=NCC(OC)O1 | true | CCC1CCC(CC)C1 | C1=NCCO1 | 130.147 | 33.2437 | -0.4355 | 4 | 1 |
128,680 | 3.22091 | 1.24278 | 0.91068 | 1.0627 | 76.27 | -0.2009 | 0.0364 | 0.2373 | 1,278.2567 | 0.147842 | -435.280023 | -435.270141 | -435.269197 | -435.315131 | 34.529 | COC1=NNC(C)=C1N | COc1n[nH]c(C)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.147 | 34.2891 | 0.30892 | 3 | 2 |
49,100 | 2.02332 | 1.58797 | 0.89972 | 3.2881 | 81.65 | -0.2486 | -0.0847 | 0.164 | 1,211.9154 | 0.110757 | -420.609769 | -420.601161 | -420.600217 | -420.643932 | 30.201 | O=CC1=C(COC1)C#C | C#CC1=C(C=O)COC1 | false | CCC1CCCC1CC | C1=CCOC1 | 122.123 | 32.742 | 0.1453 | 2 | 0 |
65,402 | 3.39578 | 0.96941 | 0.92564 | 3.0361 | 74.72 | -0.2422 | -0.0211 | 0.2212 | 1,316.8615 | 0.146064 | -439.044843 | -439.035824 | -439.03488 | -439.079048 | 33.249 | OC1(CC1C=O)C1CN1 | O=CC1CC1(O)C1CN1 | false | CCC1CC1(C)C1CC1 | C1CC1C1CN1 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
41,546 | 4.17832 | 1.61927 | 1.51938 | 1.2784 | 74.25 | -0.2365 | 0.0731 | 0.3095 | 910.2903 | 0.150918 | -401.861327 | -401.855298 | -401.854353 | -401.891504 | 25.645 | C1OC2C1N1C3CC1C23 | C1OC2C3C4CC3N4C12 | false | C1CC2C1C1C3CC1C23 | C1OC2C3C4CC3N4C12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
27,032 | 3.02978 | 1.33576 | 0.92705 | 2.5331 | 67.72 | -0.2044 | -0.0078 | 0.1966 | 1,138.2098 | 0.076046 | -472.643068 | -472.634879 | -472.633935 | -472.675821 | 29.806 | OC1=C(NC(=O)O1)C#C | C#Cc1[nH]c(=O)oc1O | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 125.083 | 28.9285 | -0.3452 | 3 | 2 |
99,843 | 2.01384 | 1.2319 | 1.17308 | 3.173 | 81.67 | -0.2802 | 0.031 | 0.3112 | 1,268.0098 | 0.191783 | -404.37057 | -404.359598 | -404.358654 | -404.406127 | 40.229 | CC(C)C(C)(CO)C#N | CC(C)C(C)(C#N)CO | false | CCC(C)(CC)C(C)C | 127.187 | 35.6438 | 1.16458 | 2 | 1 | |
24,934 | 4.67557 | 1.27125 | 1.012 | 2.3233 | 71.69 | -0.2226 | -0.025 | 0.1976 | 1,092.6505 | 0.114323 | -420.679543 | -420.672749 | -420.671805 | -420.711039 | 26.426 | O=C1CC2=C(C1)C=CO2 | O=C1Cc2ccoc2C1 | false | CC1CC2CCCC2C1 | O=C1Cc2ccoc2C1 | 122.123 | 31.123 | 0.9473 | 2 | 0 |
76,756 | 2.34897 | 1.59653 | 1.3596 | 2.4173 | 77.58 | -0.2431 | 0.0614 | 0.3045 | 1,084.584 | 0.182075 | -424.202656 | -424.193741 | -424.192797 | -424.235917 | 34.603 | CC1C(O)C2(C)OCC12 | CC1C(O)C2(C)OCC12 | true | CC1C(C)C2(C)CCC12 | C1CC2OCC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
127,180 | 4.3425 | 1.09361 | 0.87848 | 3.7484 | 67.01 | -0.247 | -0.0538 | 0.1932 | 1,211.473 | 0.100494 | -469.996292 | -469.988332 | -469.987388 | -470.029721 | 27.945 | CN(C=O)C1=CON=N1 | CN(C=O)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 127.103 | 28.765 | -0.3378 | 4 | 0 |
78,798 | 2.17788 | 1.89222 | 1.65598 | 0.9931 | 69.26 | -0.2366 | 0.0108 | 0.2474 | 917.3373 | 0.124997 | -433.994042 | -433.986317 | -433.985373 | -434.025864 | 30.355 | NC1C2C3N2C(=N)C13O | N=C1N2C3C(N)C1(O)C32 | false | CC1C2C3C(C)C1(C)C23 | N=C1C2CC3C2N13 | 125.131 | 30.0669 | -1.89793 | 3 | 3 |
124,325 | 4.55119 | 1.1027 | 0.8925 | 0.4634 | 66.86 | -0.2451 | -0.0635 | 0.1815 | 1,213.1154 | 0.100476 | -470.030945 | -470.022899 | -470.021955 | -470.064042 | 28.914 | CC(=O)N1C=C(O)N=N1 | CC(=O)n1cc(O)nn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]nn1 | 127.103 | 27.9873 | -0.3562 | 5 | 1 |
16,880 | 4.21959 | 1.93664 | 1.46389 | 3.6145 | 61.57 | -0.2332 | 0.0239 | 0.2571 | 829.925 | 0.120813 | -399.811024 | -399.804478 | -399.803534 | -399.841744 | 25.372 | O=C1COC2CC2N1 | O=C1COC2CC2N1 | true | CC1CCC2CC2C1 | O=C1COC2CC2N1 | 113.116 | 26.2877 | -0.7263 | 2 | 1 |
95,406 | 2.86777 | 1.16791 | 0.89269 | 0.4018 | 96.45 | -0.2069 | -0.0155 | 0.1914 | 1,402.621 | 0.206845 | -351.182146 | -351.172842 | -351.171898 | -351.21626 | 36.071 | CC1CCC=C(C)C=C1 | CC1=CCCC(C)C=C1 | false | CC1CCCC(C)CC1 | C1=CCCCC=C1 | 122.211 | 41.295 | 2.9188 | 0 | 0 |
17,093 | 4.82961 | 1.64292 | 1.57691 | 3.579 | 68.29 | -0.2476 | 0.0286 | 0.2762 | 841.672 | 0.134143 | -342.763211 | -342.756991 | -342.756047 | -342.793562 | 24.56 | N#CC1CN2CC1C2 | N#CC1CN2CC1C2 | true | CCC1CC2CC1C2 | C1CN2CC1C2 | 108.144 | 29.033 | 0.07158 | 2 | 0 |
89,261 | 2.41129 | 1.88024 | 1.34962 | 2.8586 | 78.54 | -0.2262 | 0.0745 | 0.3007 | 1,032.728 | 0.170383 | -403.078283 | -403.070071 | -403.069127 | -403.110382 | 32.812 | CC1OC2(C)C3NC3C12 | CC1OC2(C)C3NC3C12 | true | CC1CC2(C)C3CC3C12 | C1OC2C1C1NC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
52,325 | 4.3985 | 0.74039 | 0.71193 | 2.5086 | 72.73 | -0.2524 | -0.0314 | 0.221 | 1,597.2575 | 0.157591 | -460.158157 | -460.148817 | -460.147873 | -460.194596 | 32.02 | O=CCOC1CCOC1 | O=CCOC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
90,483 | 3.78065 | 1.02668 | 0.97213 | 1.0476 | 87.82 | -0.2332 | 0.0908 | 0.324 | 1,349.0135 | 0.194608 | -367.150806 | -367.142187 | -367.141243 | -367.184252 | 33.579 | CC1CC2C1C2N1CC1 | CC1CC2C1C2N1CC1 | true | CC1CC2C1C2C1CC1 | C1CC2C1C2N1CC1 | 123.199 | 36.122 | 0.9564 | 1 | 0 |
127,159 | 4.39424 | 1.10397 | 0.88723 | 2.8937 | 77.63 | -0.2189 | -0.0134 | 0.2054 | 1,244.6798 | 0.125107 | -434.060392 | -434.051975 | -434.051031 | -434.094864 | 29.765 | CN(C=N)C1=CC=NO1 | CN(C=N)c1ccno1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 125.131 | 33.6897 | 0.71787 | 3 | 1 |
110,469 | 3.9058 | 1.38437 | 1.24423 | 3.0805 | 72.87 | -0.2221 | 0.0732 | 0.2952 | 1,029.2439 | 0.149464 | -401.878762 | -401.871674 | -401.87073 | -401.910358 | 28.404 | OCC1C2C3C2N2C3C12 | OCC1C2C3C2N2C1C32 | false | CCC1C2C3C2C2C1C32 | C1C2C3C2N2C1C32 | 123.155 | 30.7588 | -0.7105 | 2 | 1 |
32,203 | 2.6327 | 1.41441 | 0.99271 | 1.6043 | 90.63 | -0.1968 | 0.0105 | 0.2073 | 1,236.8734 | 0.173258 | -366.089015 | -366.080404 | -366.07946 | -366.121934 | 33.806 | CCC1=CC=CC=C1N | CCc1ccccc1N | false | CCC1CCCCC1C | c1ccccc1 | 121.183 | 40.2324 | 1.8312 | 1 | 1 |
113,735 | 2.56331 | 1.08591 | 0.90365 | 2.8371 | 83.65 | -0.2337 | 0.0312 | 0.2649 | 1,402.3554 | 0.181311 | -383.257748 | -383.247631 | -383.246687 | -383.293338 | 36.473 | CCN1CC1C(C)C#N | CCN1CC1C(C)C#N | true | CCC(C)C1CC1CC | C1CN1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
115,224 | 4.09752 | 0.96931 | 0.82706 | 4.0959 | 72.51 | -0.261 | 0.0093 | 0.2704 | 1,380.6504 | 0.159293 | -460.194386 | -460.18539 | -460.184445 | -460.228963 | 32.277 | COC1CCC(=O)OC1 | COC1CCC(=O)OC1 | true | CCC1CCC(C)CC1 | O=C1CCCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
24,615 | 4.80861 | 0.96306 | 0.90852 | 3.1084 | 77.98 | -0.2065 | 0.0366 | 0.2431 | 1,300.4365 | 0.150091 | -401.957085 | -401.949223 | -401.948279 | -401.990929 | 29.313 | C1OCC1C1=CNC=C1 | c1cc(C2COC2)c[nH]1 | false | C1CCC(C2CCC2)C1 | c1cc(C2COC2)c[nH]1 | 123.155 | 34.3527 | 1.1285 | 1 | 1 |
93,463 | 3.01227 | 1.38755 | 0.98019 | 2.2097 | 76.19 | -0.2286 | -0.0029 | 0.2257 | 1,179.0541 | 0.150009 | -435.326536 | -435.318048 | -435.317104 | -435.359847 | 31.581 | CN1CCC(=O)NC1=N | CN1CCC(=O)NC1=N | true | CC1CCC(C)C(C)C1 | N=C1NCCC(=O)N1 | 127.147 | 33.1164 | -0.62713 | 2 | 2 |
61,472 | 2.57514 | 0.88938 | 0.81931 | 3.6679 | 85.41 | -0.2673 | 0.0304 | 0.2976 | 1,516.9181 | 0.168327 | -366.005333 | -365.994754 | -365.99381 | -366.041417 | 38 | CC(CC(C)C#N)C#C | C#CC(C)CC(C)C#N | false | CCC(C)CC(C)CC | 121.183 | 37.391 | 1.80548 | 1 | 0 | |
20,603 | 3.28264 | 2.01468 | 1.26466 | 3.0329 | 68.07 | -0.1892 | 0.0482 | 0.2374 | 932.2218 | 0.131994 | -376.124265 | -376.115641 | -376.114696 | -376.157053 | 31.191 | CC1=C(N)NN=C1N | Cc1c(N)n[nH]c1N | false | CC1CCC(C)C1C | c1cn[nH]c1 | 112.136 | 32.1495 | -0.11748 | 3 | 3 |
49,745 | 3.70238 | 1.45255 | 1.34595 | 3.4171 | 67.16 | -0.2306 | -0.0772 | 0.1534 | 938.6701 | 0.098529 | -436.54388 | -436.536908 | -436.535964 | -436.575767 | 26.573 | O=CC1N=C2OC3C1C23 | O=CC1N=C2OC3C2C13 | false | CCC1CC2CC3C1C23 | C1N=C2OC3C1C23 | 123.111 | 29.14 | -0.3892 | 3 | 0 |
119,965 | 2.79735 | 0.76739 | 0.71008 | 1.3296 | 89.71 | -0.2586 | 0.0756 | 0.3342 | 1,760.2045 | 0.227329 | -389.479405 | -389.46807 | -389.467126 | -389.5165 | 40.841 | CCC1C(C)C1CCO | CCC1C(C)C1CCO | true | CCCC1C(C)C1CC | C1CC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
52,104 | 4.07109 | 0.91382 | 0.88612 | 3.6317 | 78.06 | -0.2508 | 0.029 | 0.2798 | 1,379.8318 | 0.159887 | -419.159414 | -419.150725 | -419.149781 | -419.193972 | 31.726 | N=COCC12CCC1N2 | N=COCC12CCC1N2 | true | CCCCC12CCC1C2 | C1CC2NC12 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
56,199 | 4.57055 | 0.73314 | 0.67836 | 2.2482 | 72.62 | -0.2511 | 0.0124 | 0.2636 | 1,661.8228 | 0.157481 | -460.175744 | -460.16594 | -460.164995 | -460.213147 | 32.93 | CC(=O)OCC1COC1 | CC(=O)OCC1COC1 | true | CC(C)CCC1CCC1 | C1COC1 | 130.143 | 30.942 | 0.1959 | 3 | 0 |
69,439 | 2.75729 | 1.31467 | 1.23375 | 4.8251 | 78.96 | -0.252 | 0.0282 | 0.2801 | 1,122.1862 | 0.160502 | -382.076747 | -382.068504 | -382.06756 | -382.109429 | 31.897 | CC12CN1C(CC2)C#N | CC12CCC(C#N)N1C2 | false | CCC1CCC2(C)CC12 | C1CC2CN2C1 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
127,887 | 3.92266 | 1.21876 | 0.94726 | 5.2383 | 77.85 | -0.2258 | -0.0594 | 0.1664 | 1,194.6123 | 0.113327 | -446.28087 | -446.27257 | -446.271626 | -446.313922 | 30.541 | CN=C1N=NNC(N)=N1 | CN=c1nn[nH]c(N)n1 | false | CCC1CCCC(C)C1 | N=c1nc[nH]nn1 | 126.123 | 30.0771 | -1.6876 | 5 | 2 |
41,559 | 2.85261 | 1.81091 | 1.75453 | 0.1689 | 84.33 | -0.2332 | 0.0199 | 0.2532 | 927.6395 | 0.18718 | -349.949639 | -349.943153 | -349.942209 | -349.980027 | 28.66 | C1CC2C1C1CC2C=C1 | C1=CC2CC1C1CCC21 | false | C1CC2CC1C1CCC21 | C1=CC2CC1C1CCC21 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
74,401 | 2.74133 | 1.48997 | 1.1519 | 1.3147 | 84.37 | -0.2155 | 0.0212 | 0.2368 | 1,153.9323 | 0.181008 | -387.072576 | -387.063484 | -387.06254 | -387.105485 | 35.917 | CC1=CC2(C)CC1(O)C2 | CC1=CC2(C)CC1(O)C2 | true | CC1CC2(C)CC1(C)C2 | C1=CC2CC1C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
59,556 | 2.61502 | 1.3407 | 1.04945 | 0.988 | 71.25 | -0.2356 | 0.0599 | 0.2955 | 1,190.4078 | 0.156626 | -460.109195 | -460.09989 | -460.098946 | -460.14311 | 35.166 | CC(O)C1OC2CC12O | CC(O)C1OC2CC21O | false | CC(C)C1CC2CC21C | C1OC2CC12 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
45,316 | 2.82933 | 1.73242 | 1.35961 | 3.2455 | 70.24 | -0.2374 | 0.0113 | 0.2487 | 954.2516 | 0.126961 | -434.060924 | -434.053606 | -434.052662 | -434.093113 | 27.748 | N=C1NC2CN=COC12 | N=C1NC2CN=COC12 | true | CC1CC2CCCCC12 | N=C1NC2CN=COC12 | 125.131 | 32.8824 | -0.63743 | 3 | 2 |
76,120 | 3.07482 | 1.28053 | 1.0854 | 2.2626 | 85.62 | -0.2253 | 0.0516 | 0.2769 | 1,194.1324 | 0.169226 | -365.942663 | -365.933347 | -365.932403 | -365.97619 | 35.727 | CC1C(C#C)C2NC12C | C#CC1C(C)C2(C)NC12 | false | CCC1C(C)C2(C)CC12 | C1CC2NC12 | 121.183 | 36.8157 | 0.616 | 1 | 1 |
92,445 | 2.1411 | 1.65643 | 1.37148 | 0.1508 | 90.72 | -0.2793 | 0.0761 | 0.3554 | 1,144.9293 | 0.232646 | -352.389003 | -352.380521 | -352.379577 | -352.421359 | 35.052 | CC1CC2CCC1C2C | CC1CC2CCC1C2C | true | CC1CC2CCC1C2C | C1CC2CCC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
33,205 | 3.77785 | 0.89005 | 0.87209 | 0.9169 | 74.48 | -0.2457 | -0.005 | 0.2406 | 1,422.8983 | 0.147721 | -439.108379 | -439.099554 | -439.09861 | -439.144019 | 30.918 | CCOCC1=NC=CO1 | CCOCc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 127.143 | 31.833 | 1.2111 | 3 | 0 |
39,122 | 3.84265 | 1.09563 | 1.03233 | 1.7956 | 74.91 | -0.2494 | 0.0753 | 0.3246 | 1,215.7387 | 0.159337 | -422.961865 | -422.953787 | -422.952843 | -422.995729 | 30.075 | C1CC2(OC12)C1COC1 | C1OCC1C12CCC1O2 | false | C1CC(C23CCC2C3)C1 | C1OCC1C12CCC1O2 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
103,047 | 2.4685 | 1.46846 | 1.10799 | 5.1906 | 80.02 | -0.2533 | 0.0228 | 0.2761 | 1,155.5372 | 0.159476 | -382.037647 | -382.028962 | -382.028018 | -382.07104 | 32.688 | CCC1(C#N)C2CCN12 | CCC1(C#N)C2CCN21 | false | CCC1(CC)C2CCC21 | C1CN2CC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
4,252 | 4.05236 | 2.12156 | 1.39252 | 3.9379 | 56.4 | -0.2732 | -0.0598 | 0.2134 | 788.7318 | 0.07427 | -430.782444 | -430.776268 | -430.775324 | -430.813289 | 22.374 | N=C1OC(=O)NC=N1 | N=c1nc[nH]c(=O)o1 | false | CC1CCCC(C)C1 | N=c1nc[nH]c(=O)o1 | 113.076 | 22.9784 | -1.15763 | 4 | 2 |
47,207 | 2.68491 | 1.75611 | 1.14958 | 4.5645 | 72.97 | -0.2448 | -0.0076 | 0.2372 | 1,031.8857 | 0.125746 | -437.905394 | -437.897857 | -437.896913 | -437.937709 | 28.717 | O=C1NCC=CC11CO1 | O=C1NCC=CC12CO2 | false | CC1CCCCC12CC2 | O=C1NCC=CC12CO2 | 125.127 | 30.8327 | -0.5586 | 2 | 1 |
97,212 | 2.79507 | 1.27523 | 0.89035 | 3.0136 | 78.09 | -0.256 | -0.0317 | 0.2244 | 1,299.9512 | 0.134624 | -455.155922 | -455.146374 | -455.14543 | -455.192003 | 31.679 | CN=C1OCOC1=NC | CN=C1OCOC1=NC | true | CCC1CCCC1CC | N=C1OCOC1=N | 128.131 | 33.755 | 0.0473 | 4 | 0 |
87,442 | 4.38115 | 1.26098 | 1.1506 | 1.806 | 76.11 | -0.2254 | 0.0812 | 0.3065 | 1,094.2337 | 0.146825 | -401.807914 | -401.800558 | -401.799614 | -401.839554 | 29.411 | CN1CC11C2C3OC2C13 | CN1CC12C1C3OC1C32 | false | CC1CC12C1C3CC1C32 | C1NC12C1C3OC1C32 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
90,304 | 3.55998 | 1.47224 | 1.18784 | 2.1659 | 78.76 | -0.2207 | -0.008 | 0.2127 | 1,061.0282 | 0.148268 | -401.876824 | -401.869485 | -401.86854 | -401.90841 | 29.091 | CN1CC2=CC3OC3C12 | CN1CC2=CC3OC3C21 | false | CC1CC2CC3CC3C12 | C1=C2CNC2C2OC12 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
30,099 | 3.71453 | 1.18291 | 1.16512 | 3.0023 | 75.64 | -0.2141 | 0.0082 | 0.2223 | 1,123.2816 | 0.136823 | -418.007238 | -417.999326 | -417.998382 | -418.041098 | 29.295 | CC1CN1C1=CN=CO1 | CC1CN1c1cnco1 | false | CC1CC1C1CCCC1 | c1ncc(N2CC2)o1 | 124.143 | 33.311 | 0.8831 | 3 | 0 |
6,279 | 3.45608 | 1.06432 | 1.01081 | 4.5632 | 76.44 | -0.2404 | 0.0321 | 0.2724 | 1,278.3944 | 0.175498 | -345.197181 | -345.187326 | -345.186382 | -345.232469 | 35.256 | CC(C)NC(C)C#N | CC(C)NC(C)C#N | true | CCC(C)CC(C)C | 112.176 | 33.3467 | 0.89648 | 2 | 1 | |
73,155 | 2.62244 | 1.65925 | 1.39302 | 1.2976 | 75.28 | -0.2303 | 0.0638 | 0.2941 | 1,021.1914 | 0.157834 | -422.971944 | -422.963741 | -422.962797 | -423.004464 | 31.934 | CC12OCC1OC21CC1 | CC12OCC1OC21CC1 | true | CC12CCC1CC21CC1 | C1OC2C1OC21CC1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
73,568 | 2.17513 | 2.05978 | 1.54002 | 2.424 | 77.2 | -0.2188 | 0.0793 | 0.2981 | 974.5366 | 0.17291 | -403.106445 | -403.098836 | -403.097892 | -403.138079 | 30.857 | CC12CCOC1C1NC21 | CC12CCOC1C1NC12 | false | CC12CCCC1C1CC12 | C1CC2C3NC3C2O1 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
66,480 | 2.92384 | 1.74203 | 1.38598 | 1.7731 | 82.07 | -0.2113 | 0.0831 | 0.2944 | 1,017.7881 | 0.171342 | -365.929748 | -365.922076 | -365.921132 | -365.961282 | 31.295 | CC12C3C1C1(C)CN3C21 | CC12CN3C4C1C4(C)C32 | false | CC12CC3C4C1C4(C)C32 | C1C2C3C4C2N1C34 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
5,512 | 3.40703 | 1.93873 | 1.24532 | 4.6893 | 73.21 | -0.2248 | -0.042 | 0.1828 | 925.4437 | 0.119932 | -362.712795 | -362.705464 | -362.70452 | -362.744516 | 26.521 | CN1C=CC=C1C=O | Cn1cccc1C=O | false | CCC1CCCC1C | c1cc[nH]c1 | 109.128 | 30.8005 | 0.8376 | 2 | 0 |
81,892 | 3.06752 | 1.23617 | 1.03891 | 2.6494 | 81.63 | -0.2379 | -0.033 | 0.2049 | 1,218.4272 | 0.169983 | -403.125953 | -403.116857 | -403.115912 | -403.15944 | 34.192 | CC1C2NC2(C=O)C1C | CC1C(C)C2(C=O)NC12 | false | CCC12CC1C(C)C2C | C1CC2NC12 | 125.171 | 34.0467 | 0.1817 | 2 | 1 |
52,238 | 5.13507 | 0.67871 | 0.65502 | 3.0087 | 83.76 | -0.2454 | -0.0179 | 0.2275 | 1,727.2101 | 0.18188 | -387.07039 | -387.06133 | -387.060385 | -387.105487 | 33.333 | O=CCCC1CC2CC12 | O=CCCC1CC2CC12 | true | CCCCC1CC2CC12 | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
62,608 | 2.93403 | 1.74314 | 1.51406 | 1.6942 | 81.64 | -0.2102 | 0.0013 | 0.2115 | 973.8361 | 0.171886 | -365.97659 | -365.968936 | -365.967992 | -366.007952 | 31.638 | CC1(C)C2C3C=CC1N23 | CC1(C)C2C=CC3C1N32 | false | CC1(C)C2CCC3C2C31 | C1=CC2C3CC1N23 | 121.183 | 36.124 | 1.0174 | 1 | 0 |
111,568 | 3.31775 | 1.50768 | 1.27422 | 0.6165 | 70.87 | -0.2209 | 0.0607 | 0.2816 | 1,026.6106 | 0.148983 | -438.996425 | -438.989211 | -438.988266 | -439.028289 | 28.377 | COC1C2NC3C2OC13 | COC1C2NC3C2OC31 | false | CCC1C2CC3C1CC23 | C1C2NC3C1OC23 | 127.143 | 30.1697 | -0.8772 | 3 | 1 |
41,465 | 3.3625 | 1.76487 | 1.35635 | 3.273 | 69.58 | -0.2421 | 0.0009 | 0.243 | 933.9119 | 0.125969 | -437.833063 | -437.826371 | -437.825427 | -437.864088 | 26.425 | C1OC23CCN=C2OC13 | C1CC23OCC2OC3=N1 | false | C1CC2CC3CCC23C1 | C1CC23OCC2OC3=N1 | 125.127 | 30.475 | -0.0436 | 3 | 0 |
104,511 | 2.53051 | 1.14575 | 0.92209 | 4.1852 | 83.28 | -0.2563 | 0.0242 | 0.2805 | 1,352.8397 | 0.1814 | -383.270463 | -383.260242 | -383.259298 | -383.306262 | 36.986 | CCC1(CC#N)NC1C | CCC1(CC#N)NC1C | true | CCCC1(CC)CC1C | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
45,045 | 2.49938 | 1.79347 | 1.25227 | 2.8037 | 79.53 | -0.2392 | -0.0147 | 0.2245 | 1,041.5677 | 0.160379 | -385.903592 | -385.895963 | -385.895019 | -385.935678 | 30.591 | O=C1CC2CC2C11CC1 | O=C1CC2CC2C12CC2 | false | CC1CC2CC2C12CC2 | O=C1CC2CC2C12CC2 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
36,382 | 5.76773 | 0.65774 | 0.63446 | 3.6115 | 82.85 | -0.2705 | 0.0306 | 0.301 | 1,715.4056 | 0.146124 | -364.779571 | -364.770084 | -364.76914 | -364.81496 | 34.166 | C#CCC1CC1CC#N | C#CCC1CC1CC#N | true | CCCC1CC1CCC | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
10,617 | 2.95089 | 1.57996 | 1.24447 | 3.3604 | 64.44 | -0.2454 | 0.0565 | 0.3019 | 1,011.4445 | 0.152419 | -422.043078 | -422.034108 | -422.033163 | -422.076302 | 33.113 | OCC1(CO)CC1O | OCC1(CO)CC1O | true | CCC1(CC)CC1C | C1CC1 | 118.132 | 27.2284 | -1.278 | 3 | 3 |
2,051 | 4.93725 | 2.70448 | 1.81524 | 3.1864 | 60.36 | -0.2516 | 0.0079 | 0.2595 | 678.3845 | 0.114916 | -324.592221 | -324.585863 | -324.584919 | -324.62347 | 22.802 | N=C1CC=CCO1 | N=C1CC=CCO1 | true | CC1CCCCC1 | N=C1CC=CCO1 | 97.117 | 27.4357 | 0.94017 | 2 | 1 |
13,884 | 3.69832 | 1.37542 | 1.29609 | 1.4708 | 77.86 | -0.2375 | 0.0811 | 0.3186 | 1,095.0834 | 0.200641 | -350.224024 | -350.215052 | -350.214107 | -350.25822 | 33.081 | CC(C)C1CCCO1 | CC(C)C1CCCO1 | true | CC(C)C1CCCC1 | C1CCOC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
120,672 | 4.66718 | 0.71609 | 0.67616 | 1.1804 | 75.99 | -0.2437 | 0.0576 | 0.3014 | 1,671.2178 | 0.170321 | -440.223611 | -440.214222 | -440.213278 | -440.258727 | 33.854 | OCCC1NC11COC1 | OCCC1NC12COC2 | false | CCCC1CC12CCC2 | C1NC12COC2 | 129.159 | 32.1765 | -0.8904 | 3 | 2 |
124,993 | 3.13742 | 0.99466 | 0.79473 | 3.5589 | 71.71 | -0.2575 | -0.032 | 0.2256 | 1,404.6849 | 0.134262 | -455.128892 | -455.11955 | -455.118606 | -455.164455 | 32.207 | CC1=C(CCO)ON=N1 | Cc1nnoc1CCO | false | CCCC1CCCC1C | c1conn1 | 128.131 | 29.8248 | -0.08718 | 4 | 1 |
2,117 | 3.75679 | 3.2632 | 1.79525 | 5.6629 | 56.69 | -0.2387 | -0.0521 | 0.1866 | 668.1231 | 0.103416 | -340.663148 | -340.656855 | -340.655911 | -340.693538 | 22.866 | N=C1NCCC1=O | N=C1NCCC1=O | true | CC1CCCC1C | N=C1NCCC1=O | 98.105 | 25.3534 | -0.47393 | 2 | 2 |
90,389 | 2.14367 | 1.55058 | 1.31093 | 4.3027 | 73.2 | -0.2379 | 0.0309 | 0.2688 | 1,059.9086 | 0.13527 | -417.968123 | -417.959458 | -417.958514 | -418.001087 | 32.67 | CC1NC2C(C#N)C12O | CC1NC2C(C#N)C12O | true | CCC1C2CC(C)C12C | C1NC2CC12 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
2,184 | 3.37617 | 2.7709 | 1.95842 | 2.1808 | 57.04 | -0.25 | -0.0271 | 0.2229 | 700.6485 | 0.123459 | -345.659998 | -345.652546 | -345.651602 | -345.691388 | 26.758 | CC1CC(=O)C1O | CC1CC(=O)C1O | true | CC1CC(C)C1C | O=C1CCC1 | 100.117 | 24.7948 | -0.0438 | 2 | 1 |
132,292 | 1.96566 | 1.88509 | 0.96275 | 1.7778 | 71.03 | -0.2002 | -0.0135 | 0.1867 | 1,114.5402 | 0.102789 | -474.207133 | -474.199646 | -474.198702 | -474.238964 | 29.21 | NC1=CC(=N)NC(F)=N1 | N=c1cc(N)nc(F)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ccnc[nH]1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
83,907 | 2.40836 | 1.53208 | 1.21435 | 3.2236 | 78.01 | -0.224 | 0.0214 | 0.2454 | 1,081.7423 | 0.150594 | -398.120631 | -398.112519 | -398.111575 | -398.153097 | 31.418 | NC1C2CCNC12C#N | N#CC12NCCC1C2N | false | CCC12CCCC1C2C | C1CC2CC2N1 | 123.159 | 32.4291 | -0.80082 | 3 | 2 |
96,604 | 2.26099 | 1.47704 | 1.02373 | 2.4144 | 74.76 | -0.2386 | 0.0626 | 0.3012 | 1,209.4176 | 0.183463 | -461.34034 | -461.331442 | -461.330498 | -461.373822 | 34.016 | OC1COCCCOC1 | OC1COCCCOC1 | true | CC1CCCCCCC1 | C1COCCCOC1 | 132.159 | 32.2618 | -0.2158 | 3 | 1 |
4,580 | 5.84594 | 1.56079 | 1.24134 | 1.2359 | 67.81 | -0.2381 | -0.0442 | 0.1939 | 928.1787 | 0.108769 | -378.787945 | -378.781086 | -378.780142 | -378.819185 | 25.468 | CC1=NC=C(O)N=C1 | Cc1cnc(O)cn1 | false | CC1CCC(C)CC1 | c1cnccn1 | 110.116 | 28.4338 | 0.49062 | 3 | 1 |
119,864 | 3.38342 | 0.99694 | 0.78132 | 2.899 | 76.21 | -0.2433 | -0.0179 | 0.2254 | 1,441.7562 | 0.147337 | -439.123338 | -439.114129 | -439.113184 | -439.15834 | 32.264 | COCC1=CCNC1=O | COCC1=CCNC1=O | true | CCCC1CCCC1C | O=C1C=CCN1 | 127.143 | 32.9687 | -0.311 | 2 | 1 |
74,485 | 3.23576 | 1.24148 | 0.97075 | 3.6628 | 82.89 | -0.2349 | -0.0457 | 0.1892 | 1,224.1422 | 0.147641 | -401.968869 | -401.960428 | -401.959484 | -402.00223 | 31.672 | CC1=CC2(CN2)CC1=O | CC1=CC2(CN2)CC1=O | true | CC1CC2(CC2)CC1C | O=C1C=CC2(CN2)C1 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
102,312 | 2.38257 | 0.91728 | 0.77442 | 0.7723 | 89.11 | -0.2616 | 0.038 | 0.2996 | 1,621.1587 | 0.201784 | -388.253829 | -388.242431 | -388.241487 | -388.290894 | 40.997 | COC(CC(C)C)C#C | C#CC(CC(C)C)OC | false | CCC(CC)CC(C)C | 126.199 | 39.085 | 1.6807 | 1 | 0 | |
74,203 | 2.91031 | 1.39132 | 0.9648 | 2.7109 | 77.48 | -0.2339 | -0.0761 | 0.1578 | 1,153.4344 | 0.125321 | -437.954839 | -437.946777 | -437.945833 | -437.987499 | 30.686 | NC1=CC(=O)CCC1=O | NC1=CC(=O)CCC1=O | true | CC1CCC(C)C(C)C1 | O=C1C=CC(=O)CC1 | 125.127 | 31.5184 | -0.239 | 3 | 1 |
49,133 | 3.47393 | 1.14819 | 0.88234 | 2.4876 | 78.11 | -0.2328 | -0.09 | 0.1428 | 1,239.5621 | 0.125451 | -437.93851 | -437.930644 | -437.9297 | -437.97114 | 29.415 | O=CC1=CC(=O)CCN1 | O=CC1=CC(=O)CCN1 | true | CCC1CCCC(C)C1 | O=C1C=CNCC1 | 125.127 | 31.7737 | -0.3684 | 3 | 1 |
31,923 | 6.40734 | 0.89314 | 0.7877 | 2.3971 | 76.41 | -0.2377 | -0.0386 | 0.1991 | 1,357.4393 | 0.099857 | -436.681141 | -436.672654 | -436.671709 | -436.716069 | 29.766 | OCC1=NC=C(O1)C#C | C#Cc1cnc(CO)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 123.111 | 30.3608 | 0.1482 | 3 | 1 |
27,701 | 2.91913 | 1.34266 | 0.92549 | 4.2544 | 75.04 | -0.222 | -0.0336 | 0.1885 | 1,189.5107 | 0.101645 | -432.928447 | -432.920084 | -432.91914 | -432.961739 | 30.005 | CC1=NC(N)=C(O1)C#N | Cc1nc(N)c(C#N)o1 | false | CCC1CC(C)CC1C | c1cocn1 | 123.115 | 30.3674 | 0.4369 | 4 | 1 |
110,085 | 2.08383 | 1.42933 | 1.11183 | 5.1731 | 72.04 | -0.2562 | -0.0033 | 0.2529 | 1,139.6799 | 0.123564 | -434.034031 | -434.024913 | -434.023968 | -434.06832 | 32.086 | OCC1C(C#N)N1C=N | N#CC1C(CO)N1C=N | false | CCC1C(CC)C1CC | C1CN1 | 125.131 | 30.8975 | -0.83785 | 3 | 2 |
75,325 | 2.42956 | 1.64915 | 1.38929 | 3.2778 | 77.59 | -0.2271 | -0.0134 | 0.2137 | 1,024.991 | 0.149112 | -401.951281 | -401.943634 | -401.942689 | -401.983201 | 30.043 | CC1=CCC2NC1C2=O | CC1=CCC2NC1C2=O | true | CC1CCC2CC1C2C | O=C1C2C=CCC1N2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.