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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
49,240 | 3.57934 | 1.20681 | 0.98602 | 5.5796 | 83.02 | -0.2071 | -0.0205 | 0.1865 | 1,192.2644 | 0.150008 | -401.969797 | -401.962081 | -401.961136 | -402.002111 | 30.067 | O=CC1=CNC2CC2C1 | O=CC1=CNC2CC2C1 | true | CCC1CCC2CC2C1 | C1=CNC2CC2C1 | 123.155 | 33.7947 | 0.451 | 2 | 1 |
116,397 | 2.52579 | 1.35818 | 0.97712 | 3.6415 | 83.24 | -0.2297 | 0.0362 | 0.2659 | 1,287.1319 | 0.196211 | -404.407083 | -404.397885 | -404.396941 | -404.441753 | 34.3 | CCN1CCCCC1=O | CCN1CCCCC1=O | true | CCC1CCCCC1C | O=C1CCCCN1 | 127.187 | 36.105 | 1.0188 | 1 | 0 |
91,917 | 2.41723 | 1.44601 | 1.01769 | 2.1447 | 81.23 | -0.243 | 0.0682 | 0.3113 | 1,234.4973 | 0.196524 | -404.345123 | -404.336511 | -404.335567 | -404.378004 | 34.38 | CC1CC2NC2C(O)C1 | CC1CC(O)C2NC2C1 | false | CC1CC(C)C2CC2C1 | C1CCC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
7,444 | 3.01642 | 1.42552 | 1.24247 | 3.4304 | 76.07 | -0.2311 | 0.0371 | 0.2682 | 1,119.7059 | 0.18635 | -366.302986 | -366.292738 | -366.291793 | -366.338405 | 36.247 | CC(C)N(C)C(C)=O | CC(=O)N(C)C(C)C | false | CC(C)C(C)C(C)C | 115.176 | 33.58 | 0.8731 | 1 | 0 | |
106,276 | 2.6045 | 1.22357 | 0.99582 | 0.1295 | 93.95 | -0.2742 | 0.0894 | 0.3635 | 1,364.7506 | 0.227885 | -352.32849 | -352.318384 | -352.31744 | -352.363023 | 38.942 | CCC12CC(C)(C1)C2C | CCC12CC(C)(C1)C2C | true | CCC12CC(C)(C1)C2C | C1C2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
2,645 | 7.10642 | 0.94254 | 0.84523 | 0.291 | 73.3 | -0.2384 | 0.0491 | 0.2875 | 1,354.1388 | 0.122038 | -271.336383 | -271.327125 | -271.32618 | -271.3734 | 29.477 | CC#CCC#CC | CC#CCC#CC | true | CCCCCCC | 92.141 | 31.517 | 1.4231 | 0 | 0 | |
6,003 | 2.67004 | 1.76365 | 1.52345 | 4.119 | 61.84 | -0.2625 | -0.0415 | 0.221 | 911.9746 | 0.114811 | -399.825859 | -399.816594 | -399.815649 | -399.860374 | 32.256 | CC(=O)C(C)(O)C#N | CC(=O)C(C)(O)C#N | true | CCC(C)(C)C(C)C | 113.116 | 26.9178 | -0.15002 | 3 | 1 | |
52,283 | 4.31491 | 0.70427 | 0.63704 | 2.454 | 71.27 | -0.253 | -0.0436 | 0.2094 | 1,671.8101 | 0.132878 | -458.964154 | -458.954934 | -458.95399 | -458.999995 | 31.522 | O=CCCC1OCC1=O | O=CCCC1OCC1=O | true | CCCCC1CCC1C | O=C1COC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
28,603 | 4.82714 | 1.01522 | 0.87954 | 0.97 | 77.08 | -0.1653 | 0.0633 | 0.2286 | 1,292.9815 | 0.136758 | -418.002146 | -417.993829 | -417.992885 | -418.035355 | 31.507 | OC1=CC=C(N1)N1CC1 | Oc1ccc(N2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(N2CC2)c1 | 124.143 | 34.6705 | 0.5403 | 2 | 2 |
17,883 | 2.82095 | 2.33454 | 2.16902 | 1.7523 | 70.87 | -0.2321 | 0.0057 | 0.2379 | 781.8903 | 0.155664 | -347.791965 | -347.785268 | -347.784324 | -347.822322 | 27.194 | CC1C2CC=CC1O2 | CC1C2C=CCC1O2 | false | CC1C2CCCC1C2 | C1=CC2CC(C1)O2 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
34,648 | 3.57783 | 1.18523 | 0.91508 | 3.7251 | 75.53 | -0.2672 | -0.0526 | 0.2145 | 1,193.9085 | 0.113838 | -416.818199 | -416.810223 | -416.809279 | -416.851574 | 28.435 | N#CC1=CCOC=NC1 | N#CC1=CCOC=NC1 | true | CCC1CCCCCC1 | C1=CCOC=NC1 | 122.127 | 33.007 | 0.49488 | 3 | 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 |
11,566 | 4.48917 | 0.9269 | 0.87584 | 1.6359 | 78.89 | -0.2618 | 0.0824 | 0.3442 | 1,423.906 | 0.198649 | -350.192193 | -350.182509 | -350.181565 | -350.227423 | 34.827 | CCC(C)CC1CO1 | CCC(C)CC1CO1 | true | CCC(C)CC1CC1 | C1CO1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
53,163 | 5.55335 | 0.87425 | 0.87086 | 1.6325 | 83.29 | -0.2375 | -0.0089 | 0.2286 | 1,393.9893 | 0.135226 | -384.611918 | -384.603684 | -384.60274 | -384.646523 | 30.384 | CC#CC1C2OC1C=C2 | CC#CC1C2C=CC1O2 | false | CCCC1C2CCC1C2 | C1=CC2CC1O2 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
106,564 | 1.96623 | 1.58813 | 1.18332 | 1.5098 | 83.2 | -0.2357 | 0.0842 | 0.3199 | 1,206.3713 | 0.192944 | -404.268191 | -404.258437 | -404.257493 | -404.302694 | 36.211 | COC12CN(C1C)C2C | COC12CN(C1C)C2C | true | CCC12CC(C1C)C2C | C1C2CN1C2 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
102,000 | 2.25984 | 1.03224 | 0.932 | 2.8249 | 77.91 | -0.2542 | -0.0756 | 0.1786 | 1,360.6843 | 0.131426 | -421.813528 | -421.803233 | -421.802289 | -421.85072 | 35.047 | CCC(C=O)C(=O)C#C | C#CC(=O)C(C=O)CC | false | CCC(C)C(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
116,750 | 5.53138 | 0.62326 | 0.56764 | 1.3174 | 77.67 | -0.25 | -0.0168 | 0.2332 | 1,955.2697 | 0.157205 | -456.369682 | -456.359135 | -456.35819 | -456.406689 | 36.053 | CCN=COC(=O)CN | CCN=COC(=O)CN | true | CCCCCC(C)CC | 130.147 | 34.1794 | -0.4635 | 4 | 1 | |
67,270 | 2.65109 | 2.23909 | 1.72659 | 0.6055 | 69.66 | -0.2412 | 0.0727 | 0.3139 | 838.8273 | 0.138091 | -421.762549 | -421.756394 | -421.75545 | -421.792626 | 26.583 | OC12C3CC4C3C1OC24 | OC12C3CC4C3C1OC42 | false | CC12C3CC1C1C3CC12 | C1C2C3OC4C2C1C34 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
30,175 | 4.44137 | 1.29697 | 1.05188 | 4.6141 | 74.57 | -0.1863 | 0.0277 | 0.214 | 1,122.6659 | 0.138749 | -418.039308 | -418.031816 | -418.030872 | -418.071539 | 28.734 | CC1CC2=C(O1)N=CN2 | CC1Cc2[nH]cnc2O1 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)CCO2 | 124.143 | 32.3817 | 0.7331 | 2 | 1 |
97,412 | 4.95419 | 0.88609 | 0.81906 | 1.8711 | 79 | -0.2381 | 0.0247 | 0.2629 | 1,444.8366 | 0.159154 | -419.154479 | -419.145842 | -419.144898 | -419.18843 | 31.737 | CN=COC1CN2CC12 | CN=COC1CN2CC12 | true | CCCCC1CC2CC12 | C1CN2CC12 | 126.159 | 34.65 | -0.2725 | 3 | 0 |
33,365 | 5.71286 | 0.69552 | 0.66827 | 3.8811 | 76.1 | -0.2848 | -0.0568 | 0.228 | 1,589.7018 | 0.101656 | -436.659398 | -436.65133 | -436.650386 | -436.693621 | 27.861 | N#CC#CC1COCO1 | N#CC#CC1COCO1 | true | CCCCC1CCCC1 | C1COCO1 | 123.111 | 29.081 | -0.11372 | 3 | 0 |
109,471 | 1.97402 | 1.82126 | 1.0351 | 3.1654 | 77.62 | -0.2376 | -0.0067 | 0.2309 | 1,182.057 | 0.159226 | -419.275643 | -419.266472 | -419.265527 | -419.309901 | 33.304 | CCN1C(=O)CN=C1C | CCN1C(=O)CN=C1C | true | CCC1C(C)CCC1C | O=C1CN=CN1 | 126.159 | 35.363 | 0.2669 | 2 | 0 |
49,950 | 2.3183 | 1.28121 | 0.98874 | 3.2499 | 66.42 | -0.2912 | -0.081 | 0.2102 | 1,154.0109 | 0.075897 | -431.651057 | -431.642698 | -431.641754 | -431.684738 | 28.732 | O=CC1NC1(C#N)C#N | N#CC1(C#N)NC1C=O | false | CCC1CC1(CC)CC | C1CN1 | 121.099 | 26.9447 | -1.05694 | 4 | 1 |
89,469 | 2.11204 | 1.58418 | 1.45709 | 2.1655 | 78.22 | -0.2339 | 0.0658 | 0.2997 | 1,089.4562 | 0.18042 | -424.209052 | -424.199691 | -424.198747 | -424.242586 | 36.127 | CC1OC2(C)CCC12O | CC1OC2(C)CCC12O | true | CC1CC2(C)CCC12C | C1CC2OCC12 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
74,787 | 3.24652 | 1.4897 | 1.4709 | 4.98 | 65.9 | -0.2377 | -0.0062 | 0.2315 | 936.6481 | 0.115738 | -453.98764 | -453.980899 | -453.979954 | -454.018595 | 27.087 | NC1=NC2CC1OC2=O | NC1=NC2CC1OC2=O | true | CC1CC2CC1CC2C | O=C1OC2C=NC1C2 | 126.115 | 29.9074 | -0.9587 | 4 | 1 |
59,669 | 2.69124 | 1.21013 | 1.08399 | 1.7627 | 78.16 | -0.2517 | 0.069 | 0.3206 | 1,244.513 | 0.180508 | -424.188389 | -424.178933 | -424.177988 | -424.222719 | 35.106 | CC(C)C1OCC11CO1 | CC(C)C1OCC12CO2 | false | CC(C)C1CCC12CC2 | C1OCC12CO2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
94,240 | 3.08198 | 1.12596 | 1.0484 | 3.6707 | 75.74 | -0.2505 | 0.0226 | 0.2732 | 1,239.8049 | 0.169136 | -440.297616 | -440.287824 | -440.28688 | -440.332454 | 35.513 | CC1OCC1(C)NC=O | CC1OCC1(C)NC=O | true | CCCC1(C)CCC1C | C1COC1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
101,503 | 5.65297 | 0.54447 | 0.52038 | 2.2315 | 94.49 | -0.2402 | -0.0096 | 0.2307 | 2,069.3821 | 0.155807 | -385.837323 | -385.826638 | -385.825694 | -385.87356 | 38.122 | CC(CO)CC#CC#C | C#CC#CCC(C)CO | false | CCCCCC(C)CC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
1,904 | 6.26209 | 2.14472 | 1.89435 | 3.2317 | 54.64 | -0.2432 | -0.0269 | 0.2164 | 680.5569 | 0.100141 | -344.433943 | -344.427581 | -344.426636 | -344.464028 | 23.552 | CC12CC(=O)C1O2 | CC12CC(=O)C1O2 | true | CC1CC2(C)CC12 | O=C1CC2OC12 | 98.101 | 22.902 | 0.1167 | 2 | 0 |
77,544 | 2.95813 | 1.30103 | 1.06899 | 4.1056 | 78.04 | -0.2786 | 0.0257 | 0.3043 | 1,148.2507 | 0.147377 | -401.920838 | -401.912302 | -401.911358 | -401.953659 | 32.823 | CC1C2(O)CC1(C2)C#N | CC1C2(O)CC1(C#N)C2 | false | CCC12CC(C)(C1)C2C | C1C2CC1C2 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
111,436 | 2.88633 | 1.54514 | 1.22604 | 2.459 | 78.07 | -0.2303 | 0.0646 | 0.2949 | 1,083.1264 | 0.172534 | -403.097607 | -403.089703 | -403.088759 | -403.130097 | 31.133 | COC1C2CC2C2NC12 | COC1C2CC2C2NC21 | false | CCC1C2CC2C2CC12 | C1C2CC2C2NC12 | 125.171 | 33.1057 | -0.0085 | 2 | 1 |
46,148 | 4.13612 | 1.00973 | 0.86728 | 2.462 | 73.13 | -0.2357 | -0.0347 | 0.201 | 1,280.0167 | 0.137684 | -418.038034 | -418.029887 | -418.028943 | -418.071143 | 30.375 | O=C1CCC(NC1)C#N | N#CC1CCC(=O)CN1 | false | CCC1CCC(C)CC1 | O=C1CCCNC1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
54,871 | 3.24005 | 1.47278 | 1.17317 | 2.161 | 68.79 | -0.2394 | -0.0136 | 0.2258 | 1,029.4786 | 0.126166 | -434.07983 | -434.072105 | -434.07116 | -434.112857 | 29.052 | NC(=O)C1N=CN2CC12 | NC(=O)C1N=CN2CC12 | true | CC(C)C1CCC2CC21 | C1=NCC2CN12 | 125.131 | 31.9684 | -1.4336 | 3 | 1 |
12,437 | 3.06576 | 1.99799 | 1.351 | 2.6852 | 73 | -0.2362 | -0.0112 | 0.225 | 929.2497 | 0.155631 | -347.836759 | -347.829303 | -347.828359 | -347.868884 | 28.205 | O=C1CCC=CCC1 | O=C1CCC=CCC1 | true | CC1CCCCCC1 | O=C1CCC=CCC1 | 110.156 | 32.615 | 1.6857 | 1 | 0 |
10,163 | 3.22919 | 1.1729 | 0.90568 | 4.3307 | 66.73 | -0.2472 | -0.0447 | 0.2025 | 1,262.0826 | 0.138265 | -400.997393 | -400.987764 | -400.98682 | -401.033478 | 31.835 | CCNC(C=O)C=O | CCNC(C=O)C=O | true | CCCC(CC)CC | 115.132 | 29.5927 | -0.6377 | 3 | 1 | |
131,271 | 5.73184 | 0.98367 | 0.89266 | 3.3008 | 67.52 | -0.2272 | 0.0152 | 0.2424 | 1,250.8863 | 0.115623 | -450.127842 | -450.120295 | -450.11935 | -450.160487 | 28.045 | OC1=NC(=NN1)C1CN1 | Oc1nc(C2CN2)n[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CN2)n[nH]1 | 126.119 | 28.7912 | -0.8454 | 4 | 3 |
63,518 | 3.12806 | 1.35014 | 1.33428 | 2.4807 | 80.04 | -0.2317 | 0.074 | 0.3058 | 1,081.2456 | 0.1704 | -403.045571 | -403.037288 | -403.036343 | -403.077906 | 33.175 | CC1(O)CC11C2CN1C2 | CC1(O)CC12C1CN2C1 | false | CC1(C)CC12C1CC2C1 | C1C2CN1C21CC1 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
25,405 | 3.14345 | 1.48297 | 1.00761 | 6.9515 | 76.34 | -0.2347 | -0.0757 | 0.159 | 1,084.5833 | 0.102717 | -436.766157 | -436.758913 | -436.757969 | -436.798218 | 27.008 | O=CC1=CC=CNC1=O | O=Cc1ccc[nH]c1=O | false | CCC1CCCCC1C | O=c1cccc[nH]1 | 123.111 | 32.4502 | 0.1874 | 2 | 1 |
76,368 | 2.09398 | 1.46576 | 1.19768 | 4.6976 | 70.06 | -0.2539 | 0.0067 | 0.2606 | 1,078.0027 | 0.097564 | -436.628187 | -436.618915 | -436.617971 | -436.6621 | 33.368 | OC1C(O)C1(C#C)C#N | C#CC1(C#N)C(O)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 123.111 | 28.8926 | -1.13502 | 3 | 2 |
21,704 | 8.59123 | 1.19366 | 1.04804 | 6.6719 | 66.92 | -0.2262 | -0.0431 | 0.1832 | 1,026.8511 | 0.083944 | -410.828472 | -410.821199 | -410.820254 | -410.860469 | 25.211 | NC=NC1=CN=NO1 | NC=Nc1cnno1 | false | CCCC1CCCC1 | c1conn1 | 112.092 | 26.6374 | -0.3119 | 4 | 1 |
122,711 | 4.91186 | 0.51497 | 0.48293 | 1.2404 | 81.29 | -0.247 | -0.0252 | 0.2218 | 2,211.323 | 0.157746 | -456.356644 | -456.346341 | -456.345397 | -456.393845 | 34.737 | COCCN=CNC=O | COCCN=CNC=O | true | CCCCCCCCC | 130.147 | 34.4347 | -0.5929 | 3 | 1 | |
96,884 | 3.4797 | 1.06814 | 0.95824 | 2.8976 | 75.16 | -0.2501 | 0.0315 | 0.2817 | 1,286.1441 | 0.146611 | -439.054516 | -439.04568 | -439.044736 | -439.089096 | 31.381 | CN=C1CC(O1)C1CO1 | CN=C1CC(C2CO2)O1 | false | CCC1CC(C2CC2)C1 | N=C1CC(C2CO2)O1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
132,063 | 2.36962 | 1.88097 | 1.04921 | 6.3968 | 66.25 | -0.2174 | -0.0388 | 0.1786 | 1,024.9105 | 0.089206 | -497.903137 | -497.895668 | -497.894723 | -497.934962 | 28.459 | NC1=C(F)C(=O)OC=C1 | Nc1ccoc(=O)c1F | false | CC1CCCC(C)C1C | O=c1cccco1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
9,488 | 2.96524 | 1.66616 | 1.5586 | 4.4331 | 68.31 | -0.2742 | 0.0096 | 0.2838 | 930.5266 | 0.14092 | -363.863597 | -363.855122 | -363.854178 | -363.896918 | 30.504 | CC1COC1(C)C#N | CC1COC1(C)C#N | true | CCC1(C)CCC1C | C1COC1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
132,730 | 2.38425 | 1.78488 | 1.03378 | 2.794 | 73.36 | -0.2607 | -0.0339 | 0.2268 | 1,095.1642 | 0.124081 | -442.110148 | -442.101911 | -442.100967 | -442.143282 | 29.854 | CC1=C(C)C(F)=NC=N1 | Cc1ncnc(F)c1C | false | CC1CCCC(C)C1C | c1cncnc1 | 126.134 | 31.464 | 1.23254 | 2 | 0 |
78,547 | 2.40699 | 1.56037 | 1.25552 | 2.2693 | 68.46 | -0.2025 | 0.0721 | 0.2746 | 1,043.0248 | 0.133363 | -458.864966 | -458.856481 | -458.855537 | -458.897276 | 33.711 | OC1C2C3(O)CC3C12O | OC1C2C3(O)CC3C12O | true | CC1C2C3(C)CC3C12C | C1C2C1C1CC21 | 128.127 | 27.5034 | -1.5272 | 3 | 3 |
41,205 | 2.82383 | 1.77374 | 1.57981 | 2.7381 | 75.64 | -0.2397 | 0.0493 | 0.289 | 934.5581 | 0.161331 | -422.900237 | -422.89336 | -422.892416 | -422.931201 | 28.475 | C1OC2C3CC12COC3 | C1OCC23COC2C1C3 | false | C1CC2CC3(C1)CCC23 | C1OCC23COC2C1C3 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
87,431 | 4.12075 | 1.21598 | 1.10853 | 0.1025 | 88.15 | -0.249 | 0.0971 | 0.3461 | 1,188.8626 | 0.182855 | -349.86211 | -349.854343 | -349.853399 | -349.894113 | 31.611 | CC1CC11C2C3CC2C13 | CC1CC12C1C3CC1C32 | false | CC1CC12C1C3CC1C32 | C1C2C3C1C2C31CC1 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
106,833 | 2.783 | 1.13946 | 0.9356 | 2.1616 | 79.05 | -0.2491 | 0.0723 | 0.3214 | 1,343.2131 | 0.180895 | -424.19686 | -424.187173 | -424.186229 | -424.231824 | 35.821 | CCC12CCC1(CO)O2 | CCC12CCC1(CO)O2 | true | CCC12CCC1(CC)C2 | C1CC2OC12 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
41,262 | 3.31559 | 1.87921 | 1.47211 | 1.5068 | 81.7 | -0.2006 | 0.0749 | 0.2755 | 941.5769 | 0.174096 | -365.92968 | -365.923176 | -365.922232 | -365.960054 | 28.171 | C1CC23CC4CN(C12)C34 | C1CC23CC4CN(C12)C43 | false | C1C2CC34CCC3C1C24 | C1CC23CC4CN(C12)C43 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
110,221 | 2.11662 | 1.37472 | 1.26524 | 1.545 | 79.6 | -0.2288 | 0.0687 | 0.2975 | 1,187.9261 | 0.180029 | -424.186442 | -424.176449 | -424.175504 | -424.221001 | 36.75 | COC1C2(C)CCC12O | COC1C2(C)CCC12O | true | CCC1C2(C)CCC12C | C1CC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
126,642 | 4.94352 | 0.79464 | 0.72662 | 1.3704 | 76.74 | -0.2132 | -0.0176 | 0.1957 | 1,566.5352 | 0.147639 | -431.415863 | -431.406488 | -431.405544 | -431.451333 | 32.792 | CCCN=C1NN=NN1 | CCCN=c1[nH]nn[nH]1 | false | CCCCC1CCCC1 | N=c1[nH]nn[nH]1 | 127.151 | 31.4544 | -0.5565 | 3 | 2 |
38,838 | 2.55192 | 1.91805 | 1.64498 | 1.6168 | 79.74 | -0.242 | 0.0762 | 0.3182 | 945.5473 | 0.187148 | -387.096412 | -387.089583 | -387.088638 | -387.127249 | 29.188 | C1C2CC3COC(C3)C12 | C1OC2CC1CC1CC12 | false | C1CC2CC1CC1CC21 | C1OC2CC1CC1CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
62,814 | 2.28375 | 1.5535 | 1.36616 | 5.1513 | 77.26 | -0.2533 | 0.0123 | 0.2656 | 1,047.932 | 0.148702 | -398.065934 | -398.057485 | -398.056541 | -398.098651 | 32.669 | CC1(N)C2CC1(N2)C#N | CC1(N)C2CC1(C#N)N2 | false | CCC12CC(C1)C2(C)C | C1C2CC1N2 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
95,512 | 2.1905 | 1.63274 | 1.3673 | 1.9288 | 82 | -0.2432 | 0.0297 | 0.2729 | 1,100.4534 | 0.194489 | -404.3739 | -404.364719 | -404.363775 | -404.407051 | 35.906 | CC1COC=NC1(C)C | CC1COC=NC1(C)C | true | CC1CCCCC1(C)C | C1=NCCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
97,486 | 10.10812 | 0.42619 | 0.42065 | 1.3015 | 93.24 | -0.2434 | -0.0329 | 0.2105 | 2,474.4561 | 0.110451 | -420.538887 | -420.529349 | -420.528405 | -420.575998 | 32.154 | OCC#CC#CC1CO1 | OCC#CC#CC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 122.123 | 32.3778 | -0.6157 | 2 | 1 |
63,161 | 2.97397 | 1.42646 | 1.34427 | 1.004 | 72.24 | -0.2281 | 0.0188 | 0.2469 | 1,026.0238 | 0.148013 | -439.077993 | -439.069698 | -439.068753 | -439.11055 | 31.725 | CC1(O)C2COC=NC12 | CC1(O)C2COC=NC21 | false | CC1(C)C2CCCCC21 | C1=NC2CC2CO1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
52,874 | 1.99857 | 1.13795 | 0.91846 | 1.9462 | 87.87 | -0.2444 | 0.0338 | 0.2782 | 1,442.4018 | 0.17878 | -387.055594 | -387.044677 | -387.043732 | -387.093305 | 38.444 | CC#CC1(CO1)C(C)C | CC#CC1(C(C)C)CO1 | false | CCCC1(C(C)C)CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
89,284 | 2.27461 | 1.77881 | 1.19035 | 3.6704 | 79.17 | -0.2331 | 0.001 | 0.2342 | 1,104.1552 | 0.170056 | -403.155148 | -403.146413 | -403.145468 | -403.188193 | 33.71 | CC1CC2(C)CC(=O)N12 | CC1CC2(C)CC(=O)N12 | true | CC1CC2(C)CC(C)C12 | O=C1CC2CCN12 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
17,291 | 3.07965 | 2.5699 | 1.92153 | 0.6116 | 66.88 | -0.2307 | 0.0513 | 0.282 | 766.3195 | 0.142712 | -363.783327 | -363.776673 | -363.775729 | -363.813634 | 26.758 | CC12COC1C1CN21 | CC12COC1C1CN12 | false | CC12CCC1C1CC12 | C1OC2C1N1CC21 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
61,655 | 4.04804 | 0.77994 | 0.69301 | 1.4398 | 84.43 | -0.2456 | 0.0504 | 0.2961 | 1,627.7818 | 0.180774 | -387.034834 | -387.024928 | -387.023984 | -387.070411 | 35.969 | CC(CC1COC1)C#C | C#CC(C)CC1COC1 | false | CCC(C)CC1CCC1 | C1COC1 | 124.183 | 36.923 | 1.2922 | 1 | 0 |
81,780 | 2.14916 | 1.68537 | 1.29311 | 1.666 | 78.21 | -0.2446 | 0.0691 | 0.3137 | 1,110.1371 | 0.17902 | -424.20326 | -424.193364 | -424.192419 | -424.236966 | 37.806 | CC1C2OC2(C)C1(C)O | CC1C2OC2(C)C1(C)O | true | CC1C2CC2(C)C1(C)C | C1CC2OC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
43,607 | 2.31642 | 1.36816 | 1.00397 | 2.0082 | 78.03 | -0.2507 | -0.0328 | 0.2179 | 1,174.0278 | 0.108166 | -383.421864 | -383.412922 | -383.411978 | -383.457009 | 33.305 | O=C1CC(C1)(C#C)C#C | C#CC1(C#C)CC(=O)C1 | false | CCC1(CC)CC(C)C1 | O=C1CCC1 | 118.135 | 34.34 | 0.6021 | 1 | 0 |
26,285 | 3.55625 | 1.24346 | 0.93328 | 3.5315 | 88.52 | -0.1956 | -0.0087 | 0.1869 | 1,254.3969 | 0.161382 | -382.117255 | -382.108674 | -382.10773 | -382.15085 | 31.698 | CN(C)C1=CN=CC=C1 | CN(C)c1cccnc1 | false | CC(C)C1CCCCC1 | c1ccncc1 | 122.171 | 38.564 | 1.1476 | 2 | 0 |
91,468 | 2.56731 | 1.69703 | 1.24761 | 4.5874 | 75.7 | -0.271 | -0.0004 | 0.2706 | 1,035.4696 | 0.148684 | -401.946572 | -401.938784 | -401.93784 | -401.978632 | 30.504 | CC1CC2CC1(O2)C#N | CC1CC2CC1(C#N)O2 | false | CCC12CC(CC1C)C2 | C1CC2CC1O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
123,287 | 10.09263 | 0.69054 | 0.64632 | 1.027 | 84.4 | -0.2596 | -0.0714 | 0.1882 | 1,572.7024 | 0.06546 | -414.346822 | -414.339452 | -414.338507 | -414.379382 | 26.226 | C#CC#CC1=NOC=N1 | C#CC#Cc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 118.095 | 30.009 | 0.0543 | 3 | 0 |
48,256 | 1.92022 | 1.42841 | 0.94943 | 3.4794 | 79.52 | -0.2363 | 0.0178 | 0.2541 | 1,266.8754 | 0.145968 | -401.910226 | -401.900925 | -401.899981 | -401.945221 | 33.796 | O=CN(CC#C)C1CC1 | C#CCN(C=O)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
107,463 | 2.59931 | 1.38781 | 1.19875 | 3.6611 | 74.48 | -0.2334 | 0.0603 | 0.2937 | 1,132.731 | 0.169706 | -440.233789 | -440.224619 | -440.223675 | -440.267096 | 35.515 | CC1(O)CN2CC12CO | CC1(O)CN2CC21CO | false | CCC12CC1CC2(C)C | C1CN2CC12 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
96,597 | 2.07527 | 1.36783 | 0.96169 | 1.4203 | 88.02 | -0.2557 | 0.0792 | 0.3349 | 1,343.0283 | 0.231958 | -389.503685 | -389.494502 | -389.493558 | -389.536986 | 36.894 | OC1CCCCCCC1 | OC1CCCCCCC1 | true | CC1CCCCCCC1 | C1CCCCCCC1 | 128.215 | 38.3258 | 2.0916 | 1 | 1 |
110,719 | 3.08158 | 1.46634 | 1.39629 | 1.0097 | 79.25 | -0.2215 | 0.0001 | 0.2216 | 1,032.717 | 0.160491 | -385.864794 | -385.857257 | -385.856313 | -385.896772 | 30.246 | COC1C2C=CC1C=C2 | COC1C2C=CC1C=C2 | true | CCC1C2CCC1CC2 | C1=CC2C=CC1C2 | 122.167 | 36.057 | 1.3734 | 1 | 0 |
12,788 | 3.56137 | 1.59902 | 1.3561 | 1.5679 | 71.95 | -0.2288 | 0.0754 | 0.3043 | 999.2207 | 0.164559 | -365.010151 | -365.001785 | -365.000841 | -365.042855 | 30.871 | COC1CN2CC12C | COC1CN2CC12C | true | CCC1CC2CC12C | C1CN2CC12 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
49,904 | 3.76025 | 1.05505 | 0.90634 | 6.2507 | 72.11 | -0.2725 | -0.0444 | 0.2281 | 1,235.5221 | 0.101216 | -432.891922 | -432.883624 | -432.88268 | -432.925691 | 28.706 | N=CN1CC(C#N)C1=O | N#CC1CN(C=N)C1=O | false | CCC1CC(CC)C1C | O=C1CCN1 | 123.115 | 29.5997 | -0.42455 | 3 | 1 |
43,369 | 2.84747 | 1.66857 | 1.26526 | 4.4815 | 78.6 | -0.2144 | -0.0289 | 0.1855 | 1,021.3101 | 0.149417 | -401.975931 | -401.968236 | -401.967292 | -402.008015 | 30.185 | O=C1C=CNC11CCC1 | O=C1C=CNC12CCC2 | false | CC1CCCC12CCC2 | O=C1C=CNC12CCC2 | 123.155 | 33.8647 | 0.5951 | 2 | 1 |
60,945 | 2.86763 | 1.18887 | 1.02803 | 2.8493 | 79.48 | -0.2457 | -0.0218 | 0.2239 | 1,240.1301 | 0.169407 | -403.108018 | -403.098985 | -403.098041 | -403.142719 | 33.277 | CC(C=O)N1C2CCC12 | CC(C=O)N1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2NC12 | 125.171 | 34.175 | 0.4204 | 2 | 0 |
9,923 | 3.25155 | 1.4971 | 1.45412 | 4.9009 | 66.01 | -0.2493 | 0.0295 | 0.2787 | 942.0939 | 0.130154 | -379.913551 | -379.904983 | -379.904039 | -379.946365 | 31.158 | CC1(C#N)C(N)C1O | CC1(C#N)C(N)C1O | true | CCC1(C)C(C)C1C | C1CC1 | 112.132 | 27.7022 | -0.78192 | 3 | 2 |
33,457 | 2.47848 | 1.42923 | 1.13403 | 1.3431 | 77.92 | -0.2426 | 0.031 | 0.2736 | 1,139.7088 | 0.146804 | -401.862566 | -401.853794 | -401.85285 | -401.896773 | 32.35 | C#CC1(CN1)C1CCO1 | C#CC1(C2CCO2)CN1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CN2)O1 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
61,496 | 2.97235 | 0.85632 | 0.7776 | 3.393 | 73.64 | -0.2852 | -0.049 | 0.2362 | 1,497.2279 | 0.145073 | -439.113584 | -439.103627 | -439.102683 | -439.149269 | 34.963 | CC(CC(O)C=O)C#N | CC(C#N)CC(O)C=O | false | CCC(C)CC(C)CC | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
7,317 | 3.98495 | 1.22297 | 0.95239 | 2.829 | 76.15 | -0.2409 | -0.013 | 0.2279 | 1,221.4162 | 0.152044 | -381.15956 | -381.150105 | -381.149161 | -381.193771 | 32.827 | CN=CN(C)C(C)=O | CN=CN(C)C(C)=O | true | CCCC(C)C(C)C | 114.148 | 32.86 | 0.1228 | 2 | 0 | |
81,915 | 2.17307 | 1.97846 | 1.26013 | 3.8776 | 71.1 | -0.2457 | -0.0049 | 0.2409 | 1,022.7069 | 0.147843 | -439.090586 | -439.082308 | -439.081363 | -439.123394 | 31.622 | CC1C(O)C2CN2C1=O | CC1C(=O)N2CC2C1O | false | CC1C(C)C2CC2C1C | O=C1CCC2CN12 | 127.143 | 30.6718 | -0.7922 | 2 | 1 |
57,682 | 2.98616 | 0.81855 | 0.75349 | 3.7331 | 85.56 | -0.271 | 0.0329 | 0.3039 | 1,573.1766 | 0.167907 | -366.003409 | -365.992806 | -365.991861 | -366.039201 | 38.499 | CC(C)(CCC#C)C#N | C#CCCC(C)(C)C#N | false | CCCCC(C)(C)CC | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
28,020 | 5.87405 | 0.8784 | 0.7714 | 3.2868 | 80.92 | -0.2123 | 0.0337 | 0.246 | 1,446.3337 | 0.135447 | -380.888442 | -380.879392 | -380.878448 | -380.923148 | 32.761 | CC1=NC(CC#C)=CN1 | C#CCc1c[nH]c(C)n1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 120.155 | 35.8617 | 0.89382 | 1 | 1 |
70,244 | 2.9503 | 1.29436 | 1.20022 | 2.7507 | 81.52 | -0.2274 | 0.0619 | 0.2893 | 1,176.3156 | 0.194304 | -404.352964 | -404.343959 | -404.343015 | -404.385661 | 36.267 | CC12CC(C)(O)CC1N2 | CC1(O)CC2NC2(C)C1 | false | CC1(C)CC2CC2(C)C1 | C1CC2NC2C1 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
71,700 | 3.58948 | 1.50103 | 1.36802 | 1.8312 | 81.63 | -0.2158 | 0.0819 | 0.2977 | 1,038.8353 | 0.171654 | -365.971474 | -365.963753 | -365.962809 | -366.003 | 31.47 | CC12CC3N4C1C2C34C | CC12CC3N4C1C2C34C | true | CC12CC3C4C1C2C34C | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
44,477 | 3.76666 | 1.60958 | 1.4944 | 3.0932 | 75.74 | -0.2509 | 0.0311 | 0.282 | 929.0558 | 0.152269 | -401.959484 | -401.953346 | -401.952401 | -401.989757 | 26.331 | N=C1OC2C3CC2C1C3 | N=C1OC2C3CC1C2C3 | false | CC1CC2C3CC1C2C3 | N=C1OC2C3CC1C2C3 | 123.155 | 32.3037 | 1.01847 | 2 | 1 |
37,396 | 2.76274 | 2.17737 | 1.75168 | 1.8586 | 76.59 | -0.2555 | 0.0806 | 0.3361 | 859.3996 | 0.163182 | -385.838847 | -385.832876 | -385.831931 | -385.868702 | 26.611 | C1C2C3OC3C3CC2C13 | C1C2C3CC2C2OC2C13 | false | C1C2C1C1CC3C1CC23 | C1C2C3CC2C2OC2C13 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
32,649 | 1.98259 | 1.8538 | 1.03217 | 3.9957 | 84.84 | -0.2152 | -0.013 | 0.2023 | 1,153.3406 | 0.136313 | -380.882194 | -380.873591 | -380.872647 | -380.916036 | 31.729 | CCN1C=CN=C1C#C | C#Cc1nccn1CC | false | CCC1CCCC1CC | c1c[nH]cn1 | 120.155 | 35.836 | 0.8843 | 2 | 0 |
81,314 | 2.41704 | 1.77569 | 1.64771 | 4.3743 | 60.37 | -0.2484 | -0.005 | 0.2433 | 893.3696 | 0.113489 | -494.904123 | -494.896908 | -494.895964 | -494.93576 | 27.504 | OC1C2COC(=O)C1O2 | O=C1OCC2OC1C2O | false | CC1CCC2CC1C2C | O=C1OCC2CC1O2 | 130.099 | 25.6268 | -1.3285 | 4 | 1 |
79,921 | 2.23239 | 1.51555 | 1.18198 | 0.2862 | 91.72 | -0.2111 | 0.0255 | 0.2365 | 1,214.479 | 0.205653 | -351.137211 | -351.128094 | -351.12715 | -351.170265 | 36.114 | CC1C2C=C(C)C1C2C | CC1=CC2C(C)C1C2C | false | CC1CC2C(C)C1C2C | C1=CC2CC1C2 | 122.211 | 39.065 | 2.4645 | 0 | 0 |
116,473 | 2.58722 | 1.29836 | 1.01223 | 2.7475 | 74.09 | -0.2483 | 0.0698 | 0.3181 | 1,235.1509 | 0.183976 | -461.367832 | -461.358987 | -461.358043 | -461.401104 | 34.388 | OCC1OCCCC1O | OCC1OCCCC1O | true | CCC1CCCCC1C | C1CCOCC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
72,838 | 2.58886 | 1.51084 | 1.31896 | 3.7791 | 71.1 | -0.2216 | -0.0191 | 0.2025 | 1,035.7596 | 0.148204 | -439.084364 | -439.076257 | -439.075313 | -439.117042 | 31.308 | OC12CNC1C(=O)CC2 | O=C1CCC2(O)CNC12 | false | CC1CCC2(C)CCC12 | O=C1CCC2CNC12 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
120,100 | 4.04397 | 0.95935 | 0.87981 | 2.2095 | 79.52 | -0.2113 | 0.0701 | 0.2814 | 1,387.179 | 0.170505 | -403.034689 | -403.026215 | -403.02527 | -403.068244 | 32.37 | COCC1C2C3NC3C12 | COCC1C2C3NC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1NC21 | 125.171 | 33.0577 | -0.151 | 2 | 1 |
131,491 | 3.91682 | 1.13439 | 0.99636 | 2.0638 | 71.17 | -0.2491 | -0.0067 | 0.2425 | 1,173.8971 | 0.124943 | -437.859554 | -437.851938 | -437.850994 | -437.892131 | 28.925 | OC1CC1C1=NOC=C1 | OC1CC1c1ccon1 | false | CC1CC1C1CCCC1 | c1cc(C2CC2)no1 | 125.127 | 29.8678 | 0.5228 | 3 | 1 |
44,344 | 3.90093 | 1.60143 | 1.30378 | 3.4267 | 78.13 | -0.2414 | -0.0492 | 0.1922 | 954.8218 | 0.125875 | -400.670543 | -400.664003 | -400.663059 | -400.701329 | 26.849 | N=C1OC2C3CC(=C1)C23 | N=C1C=C2CC3C(O1)C23 | false | CC1CC2CC3C(C1)C23 | N=C1C=C2CC3C(O1)C23 | 121.139 | 32.2797 | 0.93857 | 2 | 1 |
35,932 | 2.49807 | 1.53748 | 1.32092 | 1.3125 | 70.8 | -0.2492 | 0.0077 | 0.2569 | 1,017.6777 | 0.124631 | -437.840967 | -437.832961 | -437.832017 | -437.873736 | 29.85 | C#CC1CN=COCO1 | C#CC1CN=COCO1 | true | CCC1CCCCCC1 | C1=NCCOCO1 | 125.127 | 33.017 | 0.0208 | 3 | 0 |
56,437 | 2.27763 | 1.48136 | 0.95156 | 2.7342 | 79.13 | -0.243 | 0.0028 | 0.2458 | 1,235.6625 | 0.144983 | -401.912032 | -401.902373 | -401.901429 | -401.947665 | 34.615 | CC(C#C)C(=O)N1CC1 | C#CC(C)C(=O)N1CC1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 123.155 | 34.577 | 0.0979 | 1 | 0 |
68,846 | 2.33876 | 1.82261 | 1.39023 | 1.3976 | 85.1 | -0.2137 | 0.0848 | 0.2985 | 1,056.8691 | 0.194844 | -367.194501 | -367.18604 | -367.185096 | -367.226695 | 34.359 | CC12CC1(C)N1CC1C2 | CC12CC3CN3C1(C)C2 | false | CC12CC3CC3C1(C)C2 | C1C2CC2N2CC12 | 123.199 | 36.24 | 1.243 | 1 | 0 |
13,577 | 4.14291 | 1.31299 | 1.25807 | 3.6176 | 66.59 | -0.269 | -0.0716 | 0.1974 | 1,003.0092 | 0.103977 | -382.494244 | -382.486064 | -382.485119 | -382.527234 | 28.924 | CC1OC1C(=O)C#C | C#CC(=O)C1OC1C | false | CCC(C)C1CC1C | C1CO1 | 110.112 | 28.175 | -0.024 | 2 | 0 |
48,213 | 2.02025 | 1.45814 | 0.92046 | 3.8033 | 72.95 | -0.2514 | -0.0298 | 0.2215 | 1,259.5903 | 0.14522 | -439.023372 | -439.014251 | -439.013307 | -439.058754 | 32.012 | O=CC(C1CO1)N1CC1 | O=CC(C1CO1)N1CC1 | true | CCC(C1CC1)C1CC1 | C1OC1CN1CC1 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
27,563 | 3.54371 | 1.18701 | 0.89408 | 1.4865 | 89.47 | -0.2536 | -0.0483 | 0.2053 | 1,258.0679 | 0.124678 | -363.650651 | -363.642487 | -363.641543 | -363.68383 | 30.444 | CC1=CC(=CC=N1)C#C | C#Cc1ccnc(C)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 117.151 | 36.909 | 1.37132 | 1 | 0 |
89,109 | 5.51119 | 0.55806 | 0.53325 | 3.1521 | 81.23 | -0.2547 | -0.0258 | 0.2289 | 2,067.1728 | 0.179137 | -424.208829 | -424.198301 | -424.197357 | -424.246353 | 36.203 | CC1CC1COCC=O | CC1CC1COCC=O | true | CCCCCC1CC1C | C1CC1 | 128.171 | 34.154 | 0.8579 | 2 | 0 |
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