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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
82,167 | 2.8879 | 1.65255 | 1.31102 | 3.8053 | 70.12 | -0.2366 | 0.0627 | 0.2993 | 1,006.2926 | 0.148066 | -439.039556 | -439.031779 | -439.030835 | -439.071407 | 30.955 | CC12NC1C(O)C1OC21 | CC12NC1C(O)C1OC12 | false | CC1C2CC2C2(C)CC12 | C1C2NC2C2OC12 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
131,492 | 3.932 | 1.2124 | 1.0608 | 1.8687 | 67.49 | -0.2474 | -0.0353 | 0.2121 | 1,108.0625 | 0.11362 | -453.926124 | -453.918849 | -453.917905 | -453.958374 | 27.468 | OC1CC1C1=NOC=N1 | OC1CC1c1ncon1 | false | CC1CC1C1CCCC1 | c1nc(C2CC2)no1 | 126.115 | 27.6628 | -0.0822 | 4 | 1 |
62,764 | 3.54448 | 1.22094 | 1.18811 | 2.4306 | 72.79 | -0.2399 | 0.024 | 0.2639 | 1,105.667 | 0.147277 | -439.087495 | -439.07918 | -439.078236 | -439.120124 | 32.317 | CC1(O)C2CC(=N)OC12 | CC1(O)C2CC(=N)OC21 | false | CC1CC2C(C1)C2(C)C | N=C1CC2CC2O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
21,101 | 3.52023 | 2.05876 | 1.32173 | 3.9318 | 64.49 | -0.2087 | 0.0186 | 0.2273 | 892.4661 | 0.120498 | -392.154407 | -392.146234 | -392.145289 | -392.186906 | 28.971 | CN1N=NC(N)=C1N | Cn1nnc(N)c1N | false | CC1CCC(C)C1C | c1c[nH]nn1 | 113.124 | 29.8278 | -1.0205 | 5 | 2 |
133,490 | 2.72629 | 1.29539 | 1.04705 | 2.2746 | 48.76 | -0.2683 | -0.1147 | 0.1536 | 1,091.9312 | 0.070421 | -604.145143 | -604.136124 | -604.135179 | -604.180466 | 30.119 | CC(=O)C(=O)C(F)(F)F | CC(=O)C(=O)C(F)(F)F | true | CC(C)C(C)C(C)(C)C | 140.06 | 21.743 | 0.7068 | 2 | 0 | |
49,449 | 5.12486 | 1.17837 | 1.12482 | 3.0545 | 70.05 | -0.2384 | 0.0118 | 0.2503 | 1,071.6392 | 0.125481 | -437.832863 | -437.82612 | -437.825176 | -437.864259 | 26.297 | O=CN1C2C3COC2C13 | O=CN1C2C3COC2C31 | false | CCC1C2C3CCC2C13 | C1OC2C3NC2C13 | 125.127 | 28.709 | -0.7758 | 2 | 0 |
9,571 | 4.75816 | 1.33332 | 1.23039 | 0.9121 | 60.75 | -0.3287 | -0.0425 | 0.2862 | 947.9157 | 0.082085 | -377.517979 | -377.51026 | -377.509316 | -377.55012 | 26.818 | CC1(OC1C#N)C#N | CC1(C#N)OC1C#N | false | CCC1CC1(C)CC | C1CO1 | 108.1 | 24.504 | 0.19106 | 3 | 0 |
34,080 | 3.68737 | 1.58813 | 1.37056 | 1.6218 | 75.97 | -0.2334 | -0.0145 | 0.219 | 936.6572 | 0.11201 | -383.403129 | -383.396334 | -383.39539 | -383.433969 | 28.107 | C#CC12OC3C(C=C1)C23 | C#CC12C=CC3C(O1)C32 | false | CCC12CCC3C(C1)C32 | C1=CC2C3OC1C23 | 118.135 | 32.557 | 0.573 | 1 | 0 |
19,785 | 3.12532 | 2.92771 | 1.86655 | 4.8078 | 60.09 | -0.2479 | -0.0087 | 0.2392 | 709.0591 | 0.10933 | -378.68899 | -378.683138 | -378.682194 | -378.718808 | 23.076 | O=C1N2CC2C2CN12 | O=C1N2CC2C2CN12 | true | CC1C2CC2C2CC12 | O=C1N2CC2C2CN12 | 110.116 | 26.384 | -0.5116 | 1 | 0 |
3,449 | 4.25499 | 2.69194 | 1.99803 | 1.5871 | 62.53 | -0.2504 | 0.0798 | 0.3301 | 691.3732 | 0.150654 | -309.718177 | -309.711849 | -309.710905 | -309.748 | 25.221 | OC1CCC2CC12 | OC1CCC2CC12 | true | CC1CCC2CC12 | C1CC2CC2C1 | 98.145 | 26.8378 | 0.7772 | 1 | 1 |
35,505 | 3.15145 | 1.40647 | 1.32334 | 1.6262 | 79.86 | -0.2403 | 0.0493 | 0.2896 | 1,043.7941 | 0.161434 | -385.869036 | -385.861614 | -385.86067 | -385.900744 | 30.259 | C#CC1CC2CC1CO2 | C#CC1CC2CC1CO2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
49,005 | 2.48462 | 1.51449 | 1.11542 | 3.4773 | 73.68 | -0.25 | -0.0412 | 0.2088 | 1,095.2838 | 0.13453 | -421.829079 | -421.820954 | -421.820009 | -421.862412 | 30.177 | O=CC12CCC1C(=O)C2 | O=CC12CCC1C(=O)C2 | true | CCC12CCC1C(C)C2 | O=C1CC2CCC12 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
77,696 | 2.53539 | 1.32275 | 1.1642 | 0.7468 | 82.19 | -0.2356 | 0.0684 | 0.304 | 1,195.0351 | 0.192582 | -404.316957 | -404.30732 | -404.306376 | -404.350681 | 37.607 | CC1C2(CN2)CC1(C)O | CC1C(C)(O)CC12CN2 | false | CC1C(C)(C)CC12CC2 | C1CC2(C1)CN2 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
53,400 | 2.47254 | 1.13443 | 0.84584 | 4.0545 | 77.33 | -0.2626 | -0.0017 | 0.2608 | 1,361.7034 | 0.12278 | -400.710742 | -400.701327 | -400.700383 | -400.747263 | 31.701 | CC#CC1COC1C#N | CC#CC1COC1C#N | true | CCCC1CCC1CC | C1COC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
24,445 | 3.50644 | 1.64782 | 1.16083 | 2.3614 | 70.38 | -0.1817 | 0.0357 | 0.2174 | 1,006.0576 | 0.127944 | -437.898996 | -437.892292 | -437.891348 | -437.930001 | 26.948 | C1COC2=C(N1)C=CO2 | c1cc2c(o1)OCCN2 | false | C1CCC2CCCC2C1 | c1cc2c(o1)OCCN2 | 125.127 | 32.6927 | 1.0839 | 3 | 1 |
65,063 | 2.19423 | 1.73826 | 1.14335 | 1.6968 | 77.92 | -0.238 | 0.0352 | 0.2732 | 1,095.3801 | 0.145639 | -401.86317 | -401.854239 | -401.853294 | -401.896493 | 34.807 | OC1(CC1)C1(CN1)C#C | C#CC1(C2(O)CC2)CN1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CN1 | 123.155 | 33.7505 | -0.5135 | 2 | 2 |
79,702 | 2.57633 | 1.67243 | 1.28683 | 1.5091 | 85.67 | -0.2222 | 0.0927 | 0.315 | 1,094.7427 | 0.19613 | -367.148628 | -367.14055 | -367.139606 | -367.180655 | 33.023 | CC1C2C3CN3C1C2C | CC1C2C(C)C1N1CC21 | false | CC1C2C(C)C1C1CC12 | C1C2CC1N1CC21 | 123.199 | 36.1 | 0.9548 | 1 | 0 |
34,918 | 2.88202 | 1.62048 | 1.30203 | 5.2428 | 74.79 | -0.2536 | 0.0434 | 0.297 | 992.0833 | 0.138928 | -380.850296 | -380.843271 | -380.842327 | -380.881777 | 28.125 | N#CC1C2CC2C2NC12 | N#CC1C2CC2C2NC12 | true | CCC1C2CC2C2CC12 | C1C2CC2C2NC12 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
130,614 | 3.11608 | 1.48495 | 1.00569 | 2.3598 | 73.43 | -0.2544 | -0.0773 | 0.1771 | 1,063.1273 | 0.076646 | -435.441003 | -435.433685 | -435.432741 | -435.473021 | 27.128 | O=C1C=NOC=C1C#C | C#Cc1concc1=O | false | CCC1CCCCC1C | O=c1cconc1 | 121.095 | 30.708 | 0.0161 | 3 | 0 |
123,652 | 4.11133 | 1.56309 | 1.23561 | 3.1489 | 74.04 | -0.1895 | 0.0384 | 0.228 | 973.1515 | 0.129165 | -396.918447 | -396.912043 | -396.911099 | -396.948956 | 26.448 | C1C2NC3=C(C=NN3)C12 | c1n[nH]c2c1C1CC1N2 | false | C1CC2CC3CC3C2C1 | c1n[nH]c2c1C1CC1N2 | 121.143 | 33.3564 | 0.6911 | 2 | 2 |
131,022 | 5.33321 | 1.14656 | 0.94368 | 4.0389 | 65.79 | -0.2612 | -0.1143 | 0.147 | 1,102.4993 | 0.065 | -484.826645 | -484.819559 | -484.818615 | -484.859132 | 24.888 | O=CN1N=CC(=O)N=N1 | O=Cn1ncc(=O)nn1 | false | CCC1CCC(C)CC1 | O=c1cn[nH]nn1 | 126.075 | 26.2355 | -1.9284 | 6 | 0 |
10,394 | 2.35944 | 1.96577 | 1.35907 | 2.3902 | 70.28 | -0.2452 | 0.0727 | 0.3179 | 1,006.4553 | 0.17648 | -386.125787 | -386.11698 | -386.116036 | -386.159178 | 32.528 | CCC1(CO)CCO1 | CCC1(CO)CCO1 | true | CCC1(CC)CCC1 | C1COC1 | 116.16 | 30.6768 | 0.5478 | 2 | 1 |
128,092 | 3.11982 | 1.22491 | 0.89603 | 3.7396 | 81.19 | -0.196 | 0.0263 | 0.2223 | 1,321.9866 | 0.158008 | -419.216406 | -419.206397 | -419.205453 | -419.251696 | 35.066 | CNC1=C(C)C(C)=NO1 | CNc1onc(C)c1C | false | CCC1CCC(C)C1C | c1cnoc1 | 126.159 | 35.5237 | 1.33314 | 3 | 1 |
88,071 | 3.19423 | 1.24657 | 1.16393 | 1.7614 | 82.22 | -0.2521 | 0.0925 | 0.3446 | 1,177.7844 | 0.183319 | -387.078181 | -387.069897 | -387.068953 | -387.110857 | 32.709 | CC1CC11CCC2OC12 | CC1CC12CCC1OC12 | false | CC1CC12CCC1CC12 | C1CC2(CC2)C2OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
127,260 | 4.43696 | 1.05155 | 0.85919 | 3.6035 | 74.47 | -0.2481 | -0.0416 | 0.2066 | 1,310.7339 | 0.123751 | -434.094725 | -434.0859 | -434.084955 | -434.129268 | 30.398 | CN1C=C(N=N1)C(C)=O | CC(=O)c1cn(C)nn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]nn1 | 125.131 | 31.0075 | 0.0177 | 4 | 0 |
100,670 | 2.89433 | 0.95827 | 0.85898 | 1.3649 | 77.8 | -0.2562 | 0.0607 | 0.3169 | 1,447.809 | 0.202412 | -462.553971 | -462.542455 | -462.541511 | -462.59016 | 42.376 | CC(CO)C(C)(O)CO | CC(CO)C(C)(O)CO | true | CCC(C)C(C)(C)CC | 134.175 | 33.9594 | -0.6419 | 3 | 3 | |
126,934 | 3.30259 | 1.01322 | 0.78495 | 3.9448 | 75.63 | -0.2048 | 0.0152 | 0.2201 | 1,436.4634 | 0.148611 | -435.25293 | -435.24397 | -435.243026 | -435.287086 | 33.029 | CCNC1=CON=C1N | CCNc1conc1N | false | CCCC1CCCC1C | c1cnoc1 | 127.147 | 35.0791 | 0.6886 | 4 | 2 |
44,150 | 3.42778 | 1.14146 | 1.04211 | 2.5919 | 69.5 | -0.2517 | 0.0008 | 0.2525 | 1,162.3387 | 0.124599 | -437.845071 | -437.837527 | -437.836583 | -437.877907 | 28.401 | O=C1NC2C(C3CO3)C12 | O=C1NC2C1C2C1CO1 | false | CC1CC2C1C2C1CC1 | O=C1NC2C1C2C1CO1 | 125.127 | 28.6507 | -0.8704 | 2 | 1 |
8,615 | 2.11143 | 2.08816 | 1.43458 | 1.9145 | 70.34 | -0.256 | -0.0401 | 0.2159 | 928.432 | 0.102175 | -345.337252 | -345.32826 | -345.327316 | -345.370644 | 32.024 | CC(C=O)(C#C)C#C | C#CC(C)(C#C)C=O | false | CCC(C)(CC)CC | 106.124 | 31.837 | 0.458 | 1 | 0 | |
117,293 | 4.82658 | 0.67326 | 0.60218 | 5.8391 | 74.89 | -0.2455 | -0.0026 | 0.2429 | 1,846.5651 | 0.157813 | -456.419962 | -456.409496 | -456.408552 | -456.457124 | 36.47 | CCCC(=O)NC(N)=O | CCCC(=O)NC(N)=O | true | CCCC(C)CC(C)C | 130.147 | 32.6341 | -0.0186 | 2 | 2 | |
103,851 | 2.76865 | 1.0987 | 0.91708 | 1.5757 | 86.38 | -0.2554 | 0.086 | 0.3415 | 1,396.6112 | 0.204269 | -388.263409 | -388.253428 | -388.252484 | -388.298289 | 37.392 | CCC1(C)CC1C1CO1 | CCC1(C)CC1C1CO1 | true | CCC1(C)CC1C1CC1 | C1CC1C1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
131,140 | 3.80724 | 1.2816 | 1.04211 | 3.7667 | 68.99 | -0.2575 | -0.0377 | 0.2198 | 1,099.9766 | 0.111637 | -453.905317 | -453.897601 | -453.896656 | -453.937793 | 29.15 | OC1(CC1)C1=CN=NO1 | OC1(c2cnno2)CC1 | false | CC1(C2CCCC2)CC1 | c1nnoc1C1CC1 | 126.115 | 27.4288 | 0.051 | 4 | 1 |
119,937 | 2.494 | 0.96563 | 0.85033 | 1.2099 | 82.31 | -0.2231 | 0.0349 | 0.258 | 1,447.1791 | 0.168114 | -403.072086 | -403.061756 | -403.060812 | -403.107696 | 37.322 | CN1C(CCO)C1C#C | C#CC1C(CCO)N1C | false | CCCC1C(C)C1CC | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
9,998 | 2.4632 | 1.73443 | 1.12587 | 2.1516 | 62.05 | -0.2637 | -0.0504 | 0.2133 | 1,008.533 | 0.092634 | -398.588912 | -398.580497 | -398.579552 | -398.623107 | 28.602 | O=CNC(C=O)C#C | C#CC(C=O)NC=O | false | CCCC(CC)CC | 111.1 | 27.8847 | -1.0669 | 2 | 1 | |
130,094 | 4.80277 | 1.25528 | 1.01512 | 3.0733 | 76.89 | -0.1823 | 0.0515 | 0.2338 | 1,141.482 | 0.140674 | -414.204033 | -414.196609 | -414.195665 | -414.235705 | 29.088 | NC1=NN2CCNC2=C1 | Nc1cc2n(n1)CCN2 | false | CC1CC2CCCC2C1 | c1cc2n(n1)CCN2 | 124.147 | 35.1291 | -0.1092 | 4 | 2 |
82,184 | 2.82925 | 1.60867 | 1.2791 | 3.175 | 77.97 | -0.2328 | 0.0736 | 0.3064 | 1,067.4923 | 0.17119 | -403.114492 | -403.106289 | -403.105344 | -403.1467 | 32.536 | CC1C2OC2C2(C)NC12 | CC1C2OC2C2(C)NC12 | true | CC1C2CC2C2(C)CC12 | C1C2NC2C2OC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
32,743 | 3.25804 | 1.04735 | 0.81627 | 1.6991 | 76.97 | -0.19 | 0.0227 | 0.2127 | 1,407.8687 | 0.148875 | -435.288932 | -435.2798 | -435.278856 | -435.323582 | 32.835 | CCNC1=C(N)N=CO1 | CCNc1ocnc1N | false | CCCC1CCCC1C | c1cocn1 | 127.147 | 35.0791 | 0.6886 | 4 | 2 |
102,347 | 1.84423 | 1.50595 | 1.25411 | 4.2225 | 66.29 | -0.3052 | -0.029 | 0.2761 | 1,104.5119 | 0.109192 | -453.931589 | -453.921403 | -453.920459 | -453.966989 | 34.104 | COC(CO)(C#N)C#N | COC(C#N)(C#N)CO | false | CCC(CC)(CC)CC | 126.115 | 28.0518 | -0.58894 | 4 | 1 | |
108,804 | 3.36849 | 1.06634 | 0.86405 | 3.6348 | 75.19 | -0.2237 | -0.0129 | 0.2108 | 1,347.4661 | 0.147196 | -439.131755 | -439.122667 | -439.121723 | -439.165902 | 33.446 | CCC1=CC(O)C(=O)N1 | CCC1=CC(O)C(=O)N1 | true | CCC1CC(C)C(C)C1 | O=C1CC=CN1 | 127.143 | 32.5235 | -0.229 | 2 | 2 |
101,274 | 2.52166 | 1.1213 | 0.93895 | 0.7993 | 89.45 | -0.2281 | 0.0344 | 0.2625 | 1,374.5326 | 0.19145 | -367.154905 | -367.144596 | -367.143652 | -367.189967 | 38.618 | CCC(C)N1CC1C#C | C#CC1CN1C(C)CC | false | CCC(C)C1CC1CC | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
114,724 | 2.85067 | 1.37751 | 1.09971 | 4.1287 | 74.85 | -0.2473 | -0.026 | 0.2213 | 1,138.4798 | 0.16062 | -423.044234 | -423.036137 | -423.035193 | -423.07724 | 31.307 | OCC1CC2CC2C1=O | O=C1C(CO)CC2CC12 | false | CCC1CC2CC2C1C | O=C1CCC2CC12 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
44,390 | 3.48236 | 1.58813 | 1.39755 | 3.8193 | 74.88 | -0.2358 | -0.0312 | 0.2045 | 957.6984 | 0.150153 | -401.908149 | -401.90158 | -401.900636 | -401.939032 | 27.35 | O=C1CC2C3CN(C3)C12 | O=C1CC2C3CN(C3)C12 | true | CC1CC2C3CC(C3)C12 | O=C1CC2C3CN(C3)C12 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
68,428 | 2.65249 | 1.63566 | 1.26497 | 4.2845 | 75.44 | -0.2373 | 0.0234 | 0.2607 | 1,023.6015 | 0.150469 | -398.110682 | -398.102946 | -398.102002 | -398.142657 | 30.847 | NC12CC(C1)NC2C#N | N#CC1NC2CC1(N)C2 | false | CCC1CC2CC1(C)C2 | C1NC2CC1C2 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
63,445 | 1.85455 | 1.77226 | 1.08335 | 4.2934 | 84.19 | -0.2592 | 0.01 | 0.2692 | 1,163.1372 | 0.144548 | -364.789245 | -364.779504 | -364.77856 | -364.823183 | 36.338 | CC1(C)CC1(C#C)C#N | C#CC1(C#N)CC1(C)C | false | CCC1(CC)CC1(C)C | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
6,015 | 2.52485 | 1.67379 | 1.36004 | 0.5638 | 83.51 | -0.2573 | 0.0612 | 0.3185 | 1,069.2119 | 0.1967 | -313.049159 | -313.038888 | -313.037943 | -313.083162 | 38.911 | CC(C)C(C)(C)C#C | C#CC(C)(C)C(C)C | false | CCC(C)(C)C(C)C | 110.2 | 37.452 | 2.3018 | 0 | 0 | |
51,598 | 3.88041 | 0.71567 | 0.65071 | 4.6927 | 76.3 | -0.25 | -0.0228 | 0.2272 | 1,684.8656 | 0.145088 | -439.069207 | -439.059583 | -439.058639 | -439.105726 | 33.022 | N=COC1CC1CC=O | N=COC1CC1CC=O | true | CCCC1CC1CCC | C1CC1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
104,134 | 2.5677 | 1.34034 | 1.20234 | 3.6303 | 71.5 | -0.2633 | 0.0144 | 0.2777 | 1,142.6097 | 0.15791 | -460.219455 | -460.210356 | -460.209412 | -460.253344 | 33.646 | COC1(C)CCC(=O)O1 | COC1(C)CCC(=O)O1 | true | CCC1(C)CCC(C)C1 | O=C1CCCO1 | 130.143 | 30.74 | 0.686 | 3 | 0 |
54,801 | 2.58415 | 1.61147 | 1.08158 | 0.8519 | 76.14 | -0.2504 | -0.0136 | 0.2368 | 1,104.289 | 0.13559 | -418.009367 | -418.001042 | -418.000098 | -418.04263 | 30.946 | CC(=O)N1C2CC2C1=N | CC(=O)N1C(=N)C2CC21 | false | CC(C)C1C(C)C2CC21 | N=C1NC2CC12 | 124.143 | 32.1417 | 0.21427 | 2 | 1 |
24,772 | 3.55945 | 1.76267 | 1.17888 | 5.6278 | 73.07 | -0.2381 | -0.0976 | 0.1405 | 942.3605 | 0.092163 | -415.656234 | -415.650008 | -415.649063 | -415.686907 | 24.165 | O=C1C=CN2C=CN=C12 | O=C1C=Cn2ccnc21 | false | CC1CCC2CCCC12 | O=C1C=Cn2ccnc21 | 120.111 | 31.8875 | 0.5501 | 3 | 0 |
92,059 | 2.85828 | 1.5713 | 1.10398 | 3.2001 | 77.26 | -0.2258 | 0.0301 | 0.2559 | 1,113.2556 | 0.160724 | -419.195579 | -419.187504 | -419.18656 | -419.228113 | 31.782 | CC1NC2CC2OC1=N | CC1NC2CC2OC1=N | true | CC1CC2CC2CC1C | N=C1CNC2CC2O1 | 126.159 | 33.6024 | 0.11287 | 3 | 2 |
102,794 | 2.67192 | 1.20828 | 0.86047 | 9.807 | 68.68 | -0.2004 | -0.0111 | 0.1893 | 1,271.8033 | 0.135132 | -492.309996 | -492.301442 | -492.300498 | -492.343646 | 31.353 | [NH3+]CC(NC=O)C([O-])=O | [NH3+]CC(NC=O)C(=O)[O-] | false | CCCC(CC)C(C)C | 132.119 | 25.7498 | -3.9072 | 3 | 2 | |
82,396 | 2.39146 | 1.68717 | 1.10649 | 1.7294 | 84.28 | -0.2322 | 0.0293 | 0.2615 | 1,156.2458 | 0.182966 | -387.099003 | -387.090367 | -387.089423 | -387.132036 | 33.649 | CC1C2OC2CC=C1C | CC1=CCC2OC2C1C | false | CC1CCC2CC2C1C | C1=CCC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
45,455 | 2.94066 | 1.61855 | 1.123 | 5.9012 | 70.5 | -0.2329 | -0.0654 | 0.1675 | 1,043.2966 | 0.12574 | -437.914655 | -437.907272 | -437.906328 | -437.946976 | 27.748 | O=C1CC2CCN2C1=O | O=C1CC2CCN2C1=O | true | CC1CC2CCC2C1C | O=C1CC2CCN2C1=O | 125.127 | 29.742 | -0.4399 | 2 | 0 |
40,159 | 3.64022 | 1.11827 | 1.02442 | 0.084 | 89.74 | -0.2565 | 0.0886 | 0.3451 | 1,289.1923 | 0.207318 | -351.146332 | -351.137908 | -351.136964 | -351.180646 | 34.046 | C1CC11CCC2(CC2)C1 | C1CC12CCC1(CC1)C2 | false | C1CC12CCC1(CC1)C2 | C1CC12CCC1(CC1)C2 | 122.211 | 37.185 | 2.7307 | 0 | 0 |
129,109 | 5.06508 | 1.31398 | 1.05012 | 1.8278 | 69.1 | -0.2223 | -0.0061 | 0.2162 | 1,049.0876 | 0.104591 | -432.883111 | -432.876554 | -432.87561 | -432.914168 | 25.505 | N=C1CC2=C(O1)C=NN2 | N=C1Cc2[nH]ncc2O1 | false | CC1CC2CCCC2C1 | N=C1Cc2[nH]ncc2O1 | 123.115 | 30.6464 | 0.32187 | 3 | 2 |
33,388 | 1.53485 | 1.50729 | 1.5042 | 4.3011 | 70.72 | -0.3113 | -0.0238 | 0.2875 | 1,053.4504 | 0.062033 | -377.183477 | -377.174472 | -377.173527 | -377.217265 | 31.451 | C#CC(C#C)(C#N)C#N | C#CC(C#C)(C#N)C#N | true | CCC(CC)(CC)CC | 114.107 | 31.325 | 0.28636 | 2 | 0 | |
127,056 | 5.79631 | 0.74042 | 0.66475 | 3.6674 | 74.76 | -0.2477 | 0.0034 | 0.2511 | 1,659.3462 | 0.147936 | -435.258452 | -435.249437 | -435.248493 | -435.294253 | 31.255 | CCOCC1=CNN=N1 | CCOCc1c[nH]nn1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 127.147 | 31.7127 | 0.3412 | 3 | 1 |
28,829 | 3.46722 | 1.25465 | 0.92183 | 6.3052 | 89.25 | -0.2051 | -0.0617 | 0.1434 | 1,202.2495 | 0.126863 | -400.799298 | -400.791634 | -400.79069 | -400.831484 | 29.902 | NC1=CC=CC(=O)C=C1 | Nc1cccc(=O)cc1 | false | CC1CCCC(C)CC1 | O=c1cccccc1 | 121.139 | 37.1244 | 0.629 | 2 | 1 |
75,279 | 3.04784 | 1.46175 | 1.14593 | 4.2429 | 73.6 | -0.2581 | -0.0029 | 0.2552 | 1,082.7988 | 0.136982 | -421.875163 | -421.867531 | -421.866587 | -421.907432 | 28.982 | CC1=CCC2C1OC2=O | CC1=CCC2C(=O)OC12 | false | CC1CC2C(C)CCC12 | O=C1OC2C=CCC12 | 124.139 | 31.744 | 0.878 | 2 | 0 |
4,597 | 5.68818 | 1.56428 | 1.23628 | 6.0464 | 67.72 | -0.2308 | -0.0556 | 0.1753 | 929.7967 | 0.109199 | -378.792315 | -378.785409 | -378.784465 | -378.823658 | 25.344 | CC1=CNC(=O)N=C1 | Cc1cnc(=O)[nH]c1 | false | CC1CCC(C)CC1 | O=c1nccc[nH]1 | 110.116 | 29.5947 | 0.07832 | 2 | 1 |
54,068 | 2.33311 | 1.25042 | 0.85112 | 5.8209 | 70.13 | -0.2666 | -0.0424 | 0.2242 | 1,295.2344 | 0.107455 | -457.756466 | -457.746739 | -457.745795 | -457.791956 | 33.435 | CC(=O)C(OC=O)C#C | C#CC(OC=O)C(C)=O | false | CCCC(CC)C(C)C | 126.111 | 30.451 | -0.2498 | 3 | 0 | |
7,802 | 3.33248 | 1.93129 | 1.29871 | 2.1796 | 66.37 | -0.2612 | 0.0167 | 0.2779 | 939.6299 | 0.143155 | -401.022865 | -401.015376 | -401.014432 | -401.054699 | 28.167 | CC1OCCC(=N)O1 | CC1OCCC(=N)O1 | true | CC1CCCC(C)C1 | N=C1CCOCO1 | 115.132 | 28.8427 | 0.74657 | 3 | 1 |
131,511 | 3.02739 | 1.54747 | 1.12212 | 3.0527 | 73.81 | -0.2352 | 0.0182 | 0.2534 | 1,061.9251 | 0.139836 | -418.029829 | -418.022417 | -418.021473 | -418.061861 | 28.673 | OC1CCC2=C1C=NN2 | OC1CCc2[nH]ncc21 | false | CC1CCC2CCCC12 | c1n[nH]c2c1CCC2 | 124.143 | 31.8685 | 0.3893 | 2 | 2 |
122,549 | 4.8048 | 0.64375 | 0.61961 | 0.2471 | 93.27 | -0.2485 | 0.0887 | 0.3372 | 1,943.0483 | 0.22928 | -352.335878 | -352.326051 | -352.325106 | -352.371333 | 37.127 | CCCCC1CC2CC12 | CCCCC1CC2CC12 | true | CCCCC1CC2CC12 | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
19,125 | 3.35312 | 1.79032 | 1.35038 | 1.6254 | 70.68 | -0.2599 | 0.0253 | 0.2851 | 931.8485 | 0.128728 | -346.529839 | -346.522062 | -346.521118 | -346.561918 | 29.405 | C#CC1(CO1)C1CC1 | C#CC1(C2CC2)CO1 | false | CCC1(C2CC2)CC1 | C1CC1C1CO1 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
2,536 | 3.33713 | 2.12148 | 1.50122 | 3.4684 | 57.75 | -0.2423 | 0.0243 | 0.2666 | 831.3134 | 0.124754 | -341.827199 | -341.819096 | -341.818152 | -341.859724 | 27.937 | CNC(CO)C#N | CNC(C#N)CO | false | CCC(CC)CC | 100.121 | 25.5465 | -0.90972 | 3 | 2 | |
18,626 | 3.11469 | 2.03203 | 1.71311 | 2.2803 | 64.64 | -0.2429 | -0.0231 | 0.2198 | 825.7191 | 0.13034 | -383.743935 | -383.736655 | -383.735711 | -383.775607 | 27.058 | CC1C2OCC(=O)C12 | CC1C2OCC(=O)C12 | true | CC1CCC2C(C)C12 | O=C1COC2CC12 | 112.128 | 27.401 | 0.2202 | 2 | 0 |
95,392 | 2.20009 | 1.72553 | 1.154 | 1.0772 | 78.25 | -0.2264 | -0.0558 | 0.1706 | 1,111.8811 | 0.160726 | -419.253564 | -419.244843 | -419.243899 | -419.286669 | 33.525 | CC1CCN=C(N)C1=O | CC1CCN=C(N)C1=O | true | CC1CCCC(C)C1C | O=C1C=NCCC1 | 126.159 | 35.2774 | -0.0475 | 3 | 1 |
72,694 | 2.58591 | 1.91333 | 1.59506 | 1.6918 | 81.64 | -0.2441 | 0.0877 | 0.3318 | 958.3651 | 0.184445 | -387.030162 | -387.022898 | -387.021954 | -387.061128 | 31.138 | CC12CC3CC1(CO2)C3 | CC12CC3CC1(CO2)C3 | true | CC12CCC13CC(C2)C3 | C1C2CC3(COC13)C2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
120,758 | 3.07429 | 0.90318 | 0.78368 | 1.7718 | 79.76 | -0.2627 | 0.0772 | 0.3399 | 1,550.1661 | 0.180824 | -424.185481 | -424.175816 | -424.174871 | -424.221093 | 34.727 | CCCC1OC1C1CO1 | CCCC1OC1C1CO1 | true | CCCC1CC1C1CC1 | C1OC1C1CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
94,284 | 2.78842 | 1.40729 | 1.17976 | 0.1431 | 89.27 | -0.2384 | 0.0832 | 0.3216 | 1,179.371 | 0.206792 | -351.117386 | -351.108822 | -351.107878 | -351.150351 | 34.108 | CC1CCC11C2CCC12 | CC1CCC12C1CCC12 | false | CC1CCC12C1CCC12 | C1CC2(C1)C1CCC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
78,642 | 3.29139 | 1.60923 | 1.23285 | 3.0665 | 78.83 | -0.2186 | -0.049 | 0.1696 | 1,032.2003 | 0.146788 | -397.975312 | -397.967472 | -397.966528 | -398.006906 | 31.718 | CN1C2C3C1=NCC23N | CN1C2=NCC3(N)C2C13 | false | CC1C2CCC3(C)C1C23 | C1N=C2NC3C1C23 | 123.159 | 34.2614 | -0.9602 | 3 | 1 |
80,321 | 3.70399 | 1.25143 | 1.19689 | 1.6636 | 74.45 | -0.2184 | -0.0301 | 0.1883 | 1,058.3055 | 0.112376 | -416.756252 | -416.748282 | -416.747338 | -416.788583 | 30.425 | OC1C2NC(=NC12)C#C | C#CC1=NC2C(O)C2N1 | false | CCC1CC2C(C)C2C1 | C1=NC2CC2N1 | 122.127 | 32.9865 | -1.267 | 3 | 2 |
114,576 | 2.56788 | 1.2633 | 0.98644 | 5.3235 | 78.19 | -0.2349 | -0.0022 | 0.2327 | 1,241.5264 | 0.148262 | -398.080173 | -398.071493 | -398.070549 | -398.113837 | 32.019 | CNC1CN2CC12C#N | CNC1CN2CC12C#N | true | CCC1CC2CC12CC | C1CN2CC12 | 123.159 | 32.7647 | -0.83402 | 3 | 1 |
121,138 | 2.94287 | 0.86434 | 0.8015 | 1.6269 | 89.63 | -0.2395 | 0.0783 | 0.3177 | 1,635.8691 | 0.226954 | -389.49021 | -389.47936 | -389.478416 | -389.526509 | 39.869 | CCCC1OCC1(C)C | CCCC1OCC1(C)C | true | CCCC1CCC1(C)C | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
93,877 | 2.40669 | 1.49939 | 1.2065 | 1.8963 | 76.64 | -0.2497 | 0.0357 | 0.2854 | 1,101.9412 | 0.158254 | -422.997393 | -422.9883 | -422.987356 | -423.030998 | 34.501 | CC1OCC(O)C1C#C | C#CC1C(O)COC1C | false | CCC1C(C)CCC1C | C1CCOC1 | 126.155 | 33.7438 | 0.0154 | 2 | 1 |
55,433 | 2.69155 | 1.49915 | 1.00336 | 6.3881 | 70.24 | -0.2407 | -0.0027 | 0.238 | 1,148.7138 | 0.137701 | -455.227359 | -455.218996 | -455.218052 | -455.260847 | 30.971 | NC(=O)N1CCCC1=O | NC(=O)N1CCCC1=O | true | CC(C)C1CCCC1C | O=C1CCCN1 | 128.131 | 30.5304 | -0.3125 | 2 | 1 |
90,823 | 3.53528 | 1.72951 | 1.5177 | 1.836 | 76.82 | -0.2066 | 0.0729 | 0.2795 | 930.0976 | 0.162528 | -382.002998 | -381.996313 | -381.995369 | -382.033879 | 27.578 | CN1CC2C3C4C1C2N34 | CN1CC2C3C1C1C2N31 | false | CC1CC2C3C1C1C2C31 | C1NC2C3C1C1C2N31 | 122.171 | 33.111 | -0.6348 | 2 | 0 |
44,196 | 5.78315 | 1.04523 | 0.96355 | 1.3778 | 62.69 | -0.2711 | -0.0283 | 0.2427 | 1,131.8827 | 0.090133 | -452.735611 | -452.728451 | -452.727507 | -452.767716 | 26.132 | O=C1OC2C(NC12)C#N | N#CC1NC2C(=O)OC12 | false | CCC1CC2C(C)CC12 | O=C1OC2CNC12 | 124.099 | 26.2047 | -1.22422 | 4 | 1 |
101,112 | 3.29664 | 1.04585 | 0.96774 | 0.8713 | 78.56 | -0.2315 | 0.0761 | 0.3076 | 1,315.3984 | 0.181116 | -424.179777 | -424.170257 | -424.169313 | -424.214272 | 35.45 | CC(CO)C12CC1CO2 | CC(CO)C12CC1CO2 | true | CCC(C)C12CCC1C2 | C1OC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
102,482 | 2.21486 | 1.155 | 0.85093 | 3.2333 | 77.34 | -0.2164 | 0.0179 | 0.2343 | 1,434.1046 | 0.181983 | -457.529577 | -457.519121 | -457.518176 | -457.565631 | 37.189 | CNC(CO)C(=N)OC | CNC(CO)C(=N)OC | true | CCC(C)C(CC)CC | 132.163 | 34.6692 | -0.80963 | 4 | 3 | |
38,904 | 3.41342 | 1.46609 | 1.15993 | 0.3854 | 88.41 | -0.2184 | 0.0257 | 0.2441 | 1,114.7963 | 0.186223 | -349.96532 | -349.958152 | -349.957208 | -349.996705 | 30.009 | C1C2CC3CCC=C3C12 | C1=C2C(CC1)CC1CC21 | false | C1CC2CC3CC3C2C1 | C1=C2C(CC1)CC1CC21 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
43,144 | 2.37888 | 2.04354 | 1.67938 | 4.3291 | 73.79 | -0.2282 | -0.0028 | 0.2254 | 900.4068 | 0.151334 | -401.948525 | -401.941874 | -401.940929 | -401.979273 | 27.65 | O=C1C2CCC1C1NC21 | O=C1C2CCC1C1NC21 | true | CC1C2CCC1C1CC21 | O=C1C2CCC1C1NC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
23,834 | 3.42417 | 2.46076 | 1.4318 | 2.4156 | 51.8 | -0.2656 | -0.0832 | 0.1824 | 746.5158 | 0.062127 | -454.770829 | -454.765048 | -454.764104 | -454.800972 | 21.117 | FC1=NC=NNC1=O | O=c1[nH]ncnc1F | false | CC1CCCCC1C | O=c1cncn[nH]1 | 115.067 | 22.6107 | -0.696 | 3 | 1 |
56,731 | 2.06248 | 1.38613 | 1.27571 | 5.7429 | 76.75 | -0.2638 | -0.0323 | 0.2315 | 1,133.4164 | 0.145894 | -401.966333 | -401.957018 | -401.956074 | -402.000462 | 33.849 | CC(C#N)C1(CC1)C=O | CC(C#N)C1(C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
30,205 | 3.69873 | 1.33067 | 1.12619 | 1.4391 | 82.44 | -0.1694 | 0.0512 | 0.2205 | 1,124.6089 | 0.162719 | -382.104099 | -382.0963 | -382.095355 | -382.136088 | 31.318 | CC1CC2=CNC=C2N1 | CC1Cc2c[nH]cc2N1 | false | CC1CC2CCCC2C1 | c1[nH]cc2c1CCN2 | 122.171 | 37.5814 | 1.3712 | 1 | 2 |
48,135 | 2.87617 | 1.28003 | 0.91873 | 3.8022 | 79.41 | -0.2252 | -0.0534 | 0.1719 | 1,259.9036 | 0.1609 | -419.230786 | -419.222128 | -419.221184 | -419.264728 | 31.563 | N=C(C=O)N1CCCC1 | N=C(C=O)N1CCCC1 | true | CCC(C)C1CCCC1 | C1CCNC1 | 126.159 | 34.5977 | 0.25837 | 2 | 1 |
29,486 | 3.2642 | 1.64221 | 1.10001 | 2.6288 | 78.11 | -0.1835 | 0.0215 | 0.205 | 1,055.9222 | 0.126813 | -400.792491 | -400.785139 | -400.784194 | -400.824046 | 28.717 | CC1=COC2=C1NC=C2 | Cc1coc2cc[nH]c12 | false | CC1CCC2CCCC12 | c1cc2occc2[nH]1 | 121.139 | 35.3017 | 2.06932 | 1 | 1 |
68,238 | 2.84888 | 1.86061 | 1.65835 | 2.7996 | 73.49 | -0.2328 | 0.0568 | 0.2897 | 915.3297 | 0.161156 | -422.958017 | -422.951261 | -422.950317 | -422.988661 | 28.847 | CC12CC(O1)C1CC2O1 | CC12CC(O1)C1CC2O1 | true | CC12CC(C1)C1CC2C1 | C1C2OC1C1CC2O1 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
69,712 | 4.00275 | 1.36712 | 1.25548 | 5.8037 | 68.27 | -0.2408 | 0.0125 | 0.2532 | 1,016.3835 | 0.124481 | -437.850907 | -437.843619 | -437.842675 | -437.88251 | 28.411 | CC12NC1C1C2OC1=O | CC12NC1C1C(=O)OC12 | false | CC1CC2C1C1CC21C | O=C1OC2C3NC3C12 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
47,613 | 2.34107 | 1.99435 | 1.2067 | 3.4255 | 71.53 | -0.2218 | 0.0097 | 0.2314 | 1,022.8077 | 0.150017 | -439.097769 | -439.090367 | -439.089423 | -439.129912 | 28.523 | O=C1OCCN2CCC12 | O=C1OCCN2CCC12 | true | CC1CCCC2CCC12 | O=C1OCCN2CCC12 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
102,830 | 1.7055 | 1.49444 | 0.90525 | 4.1916 | 76.44 | -0.2444 | 0.0355 | 0.28 | 1,326.6762 | 0.170427 | -440.292535 | -440.282711 | -440.281767 | -440.327878 | 35.354 | OCC(NC=O)C1CC1 | O=CNC(CO)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
77,669 | 2.18415 | 1.60832 | 1.33851 | 0.2892 | 78.03 | -0.2129 | 0.0698 | 0.2827 | 1,098.4221 | 0.181305 | -424.219334 | -424.20989 | -424.208946 | -424.252737 | 36.034 | CC12CCOC1(C)C2O | CC12CCOC1(C)C2O | true | CC1C2(C)CCCC12C | C1CC2CC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
81,321 | 3.96933 | 1.14488 | 1.06445 | 4.9997 | 81.67 | -0.2293 | -0.0514 | 0.1779 | 1,164.9066 | 0.136992 | -380.826858 | -380.819281 | -380.818336 | -380.858828 | 29.583 | CN1C2CC1C(=C2)C#N | CN1C2C=C(C#N)C1C2 | false | CCC1CC2CC1C2C | C1=CC2CC1N2 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
31,358 | 3.90667 | 1.14606 | 0.89424 | 5.8485 | 77.5 | -0.215 | -0.0167 | 0.1983 | 1,250.7401 | 0.125271 | -437.931141 | -437.922859 | -437.921915 | -437.964417 | 30.27 | CNC1=CC(=O)C=CO1 | CNc1cc(=O)cco1 | false | CCC1CCCC(C)C1 | O=c1ccocc1 | 125.127 | 34.5247 | 0.6815 | 3 | 1 |
37,140 | 3.27255 | 1.68028 | 1.63176 | 0.6089 | 69.5 | -0.2525 | 0.0618 | 0.3143 | 898.2969 | 0.13728 | -421.756867 | -421.750277 | -421.749333 | -421.787544 | 27.171 | C1CC23OC2(C1)C1OC31 | C1CC23OC2(C1)C1OC13 | false | C1CC23CC2(C1)C1CC13 | C1CC23OC2(C1)C1OC13 | 124.139 | 29.059 | 0.4591 | 2 | 0 |
97,834 | 4.03782 | 0.68774 | 0.62469 | 2.949 | 76.33 | -0.2435 | 0.0168 | 0.2603 | 1,735.4826 | 0.12339 | -437.86503 | -437.855599 | -437.854655 | -437.901986 | 32.249 | OCC#CC1CNC1=O | O=C1NCC1C#CCO | false | CCCCC1CCC1C | O=C1CCN1 | 125.127 | 31.3615 | -1.2719 | 2 | 2 |
21,740 | 5.57879 | 2.25676 | 1.60678 | 3.4942 | 56.63 | -0.2361 | -0.0152 | 0.2209 | 703.5414 | 0.074771 | -397.384789 | -397.37966 | -397.378715 | -397.413932 | 20.026 | O1C=CC2=C1ON=C2 | c1cc2cnoc2o1 | false | C1CC2CCCC2C1 | c1cc2cnoc2o1 | 109.084 | 26.275 | 1.4208 | 3 | 0 |
106,105 | 2.95408 | 1.37648 | 1.15752 | 1.5864 | 78.42 | -0.2372 | 0.0732 | 0.3104 | 1,142.0251 | 0.171532 | -403.082115 | -403.073722 | -403.072778 | -403.115172 | 32.457 | CC1C2CC3N1C23CO | CC1C2CC3N1C23CO | true | CCC12C3CC1C2C3C | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
84,950 | 2.77172 | 1.4643 | 1.08803 | 1.9272 | 82.24 | -0.2415 | 0.0051 | 0.2466 | 1,167.5548 | 0.171806 | -403.144238 | -403.135738 | -403.134794 | -403.177411 | 32.695 | CC1C=CCCOC=N1 | CC1C=CCCOC=N1 | true | CC1CCCCCCC1 | C1=CCN=COCC1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.