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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
90,741 | 3.2226 | 1.36737 | 1.14417 | 5.1121 | 71.31 | -0.2349 | 0.0091 | 0.2439 | 1,101.1738 | 0.149439 | -439.104272 | -439.096368 | -439.095424 | -439.137363 | 29.761 | CC1NC2C1COC2=O | CC1NC2C(=O)OCC12 | false | CC1CC2C(C)CCC12 | O=C1OCC2CNC12 | 127.143 | 30.8347 | -0.4803 | 3 | 1 |
88,134 | 2.69471 | 1.42991 | 1.07968 | 2.3506 | 72.48 | -0.2221 | -0.0386 | 0.1835 | 1,149.4843 | 0.147392 | -439.081004 | -439.072472 | -439.071528 | -439.114412 | 31.686 | CC1OC11CNCC1=O | CC1OC12CNCC2=O | false | CC1CCCC12CC2C | O=C1CNCC12CO2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
57,087 | 3.3107 | 1.17039 | 0.91156 | 1.2361 | 71.01 | -0.2489 | 0.0141 | 0.2629 | 1,222.2277 | 0.123575 | -437.851488 | -437.842792 | -437.841848 | -437.885593 | 31.313 | OC(C#C)C1COC=N1 | C#CC(O)C1COC=N1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 125.127 | 33.0718 | -0.5924 | 3 | 1 |
104,658 | 1.77646 | 1.2963 | 1.028 | 0.0656 | 96.09 | -0.249 | 0.0763 | 0.3253 | 1,432.2687 | 0.250117 | -353.560051 | -353.548405 | -353.547461 | -353.596397 | 43.228 | CCC1(CC)C(C)C1C | CCC1(CC)C(C)C1C | true | CCC1(CC)C(C)C1C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
32,886 | 5.11718 | 0.73569 | 0.68122 | 1.7451 | 75.86 | -0.1826 | 0.0458 | 0.2284 | 1,616.3295 | 0.147477 | -439.109336 | -439.099853 | -439.098909 | -439.144425 | 34.372 | OCCC1=CC(O)=CN1 | OCCc1cc(O)c[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 127.143 | 33.2473 | 0.2551 | 2 | 3 |
64,874 | 3.47292 | 0.96702 | 0.8948 | 3.7859 | 75.75 | -0.2593 | 0.0079 | 0.2672 | 1,320.5552 | 0.135374 | -418.031757 | -418.02266 | -418.021716 | -418.066812 | 31.874 | CC1(CN(C1)C=O)C#N | CC1(C#N)CN(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CNC1 | 124.143 | 31.357 | -0.01172 | 2 | 0 |
70,339 | 2.20513 | 2.09596 | 1.35436 | 3.2817 | 74.03 | -0.2532 | 0.0706 | 0.3238 | 1,008.4441 | 0.157869 | -423.006787 | -422.998582 | -422.997638 | -423.038889 | 32.417 | CC12OC1CC1OC21C | CC12OC1CC1OC12C | false | CC12CC1CC1CC12C | C1C2OC2C2OC12 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
4,664 | 5.52366 | 1.40044 | 1.12501 | 4.4861 | 63.44 | -0.254 | -0.0521 | 0.2019 | 991.5059 | 0.095266 | -398.649091 | -398.641945 | -398.641 | -398.680907 | 24.925 | CC1=NC(C=O)=CO1 | Cc1nc(C=O)co1 | false | CCC1CCC(C)C1 | c1cocn1 | 111.1 | 26.6275 | 0.79552 | 3 | 0 |
103,613 | 2.7943 | 1.19206 | 1.02215 | 1.9317 | 71.93 | -0.2374 | -0.0355 | 0.2019 | 1,238.5413 | 0.156018 | -460.162789 | -460.152734 | -460.15179 | -460.197707 | 36.48 | CCC1(O)CC(O)C1=O | CCC1(O)CC(O)C1=O | true | CCC1(C)CC(C)C1C | O=C1CCC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
39,306 | 2.60522 | 2.0451 | 1.78583 | 1.1811 | 72.15 | -0.2341 | 0.0792 | 0.3133 | 874.2883 | 0.163714 | -423.02013 | -423.013815 | -423.01287 | -423.050555 | 26.819 | C1OC2CCC3OC2C13 | C1CC2OCC3C1OC23 | false | C1CC2CCC3C1CC23 | C1CC2OCC3C1OC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
82,463 | 3.28895 | 1.62965 | 1.40868 | 2.7108 | 70.18 | -0.2289 | 0.0558 | 0.2847 | 962.9533 | 0.149214 | -439.025379 | -439.018263 | -439.017319 | -439.05644 | 29.491 | CC12NC3C1OC2C3O | CC12NC3C(O)C1OC32 | false | CC1C2CC3(C)C1CC23 | C1C2NC3C1OC23 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
15,449 | 3.32719 | 2.08095 | 1.40236 | 3.8449 | 66.02 | -0.242 | -0.0133 | 0.2288 | 844.2164 | 0.095961 | -357.62055 | -357.613386 | -357.612441 | -357.652166 | 26.395 | N=C1NC=NC1C#C | C#CC1N=CNC1=N | false | CCC1CCCC1C | N=C1CN=CN1 | 107.116 | 31.9754 | -0.40303 | 2 | 2 |
45,339 | 2.52396 | 1.78237 | 1.18418 | 4.8309 | 70.57 | -0.2487 | -0.0352 | 0.2135 | 1,015.2529 | 0.125313 | -437.909719 | -437.902353 | -437.901409 | -437.942232 | 27.896 | N=C1OCC2CC(=O)C12 | N=C1OCC2CC(=O)C12 | true | CC1CCC2CC(C)C12 | N=C1OCC2CC(=O)C12 | 125.127 | 30.2827 | 0.19907 | 3 | 1 |
70,669 | 2.51551 | 1.6389 | 1.18609 | 3.3467 | 68.27 | -0.2517 | -0.0316 | 0.2201 | 1,052.7517 | 0.133912 | -458.957036 | -458.948595 | -458.947651 | -458.99042 | 30.748 | CC12OC1COC2C=O | CC12OC1COC2C=O | true | CCC1CCC2CC12C | C1OCC2OC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
124,131 | 3.73713 | 0.98599 | 0.78791 | 2.8762 | 90.1 | -0.2181 | -0.0096 | 0.2085 | 1,437.0421 | 0.136151 | -380.878578 | -380.869231 | -380.868287 | -380.915354 | 31.821 | CC#CC1=CC=NN1C | CC#Cc1ccnn1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 120.155 | 35.76 | 0.7915 | 2 | 0 |
123,046 | 6.47141 | 0.52078 | 0.506 | 2.3205 | 83.63 | -0.2455 | 0.0729 | 0.3183 | 2,243.9636 | 0.204283 | -425.399048 | -425.388589 | -425.387644 | -425.436287 | 36.403 | CCCCOC1COC1 | CCCCOC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
73,347 | 2.62874 | 1.94326 | 1.51151 | 2.3877 | 64.26 | -0.2517 | -0.0094 | 0.2424 | 883.2489 | 0.112761 | -457.74397 | -457.736981 | -457.736037 | -457.775156 | 27.651 | OC12COC3C(C13)C2=O | O=C1C2C3OCC1(O)C32 | false | CC1C2C3CCC1(C)C32 | O=C1C2COC3C1C23 | 126.111 | 26.6768 | -1.055 | 3 | 1 |
31,034 | 2.53991 | 1.23557 | 0.88056 | 1.9141 | 75.97 | -0.1879 | 0.0389 | 0.2268 | 1,321.8176 | 0.146926 | -439.117456 | -439.108022 | -439.107078 | -439.15183 | 34.685 | CCC1=C(N)OC(O)=C1 | CCc1cc(O)oc1N | false | CCC1CC(C)CC1C | c1ccoc1 | 127.143 | 34.1632 | 1.1298 | 3 | 2 |
64,907 | 2.06462 | 1.69503 | 1.10064 | 2.1917 | 74.57 | -0.2454 | 0.0152 | 0.2606 | 1,095.8312 | 0.106783 | -420.520601 | -420.510838 | -420.509893 | -420.554563 | 36.302 | OC1(CC1(O)C#C)C#C | C#CC1(O)CC1(O)C#C | false | CCC1(C)CC1(C)CC | C1CC1 | 122.123 | 32.1826 | -0.8813 | 2 | 2 |
67,022 | 2.14723 | 2.11137 | 1.58855 | 1.6163 | 82.87 | -0.2213 | 0.0073 | 0.2286 | 975.2137 | 0.171147 | -365.980422 | -365.972405 | -365.971461 | -366.012166 | 32.509 | CC12C3C=CC1(C)CN23 | CC12C=CC3N(C1)C32C | false | CC12CCC3C(C1)C32C | C1=CC2C3C1CN23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
99,956 | 2.16558 | 1.40722 | 1.07394 | 2.2025 | 65.51 | -0.2455 | -0.0841 | 0.1615 | 1,160.6998 | 0.13117 | -496.104798 | -496.094443 | -496.093498 | -496.140297 | 36.234 | CC(O)(CO)C(=O)C=O | CC(O)(CO)C(=O)C=O | true | CCC(C)C(C)(C)CC | 132.115 | 28.7806 | -1.5023 | 4 | 2 | |
123,265 | 10.61721 | 0.37946 | 0.37148 | 1.2468 | 81.46 | -0.2505 | 0.0773 | 0.3278 | 2,896.6356 | 0.202475 | -462.531671 | -462.519776 | -462.518832 | -462.570935 | 39.356 | COCCOCCCO | COCCOCCCO | true | CCCCCCCCC | 134.175 | 34.3978 | 0.0318 | 3 | 1 | |
23,453 | 2.81603 | 1.22828 | 1.10757 | 1.0866 | 82.69 | -0.2257 | 0.0152 | 0.2409 | 1,200.4947 | 0.171436 | -403.115785 | -403.107078 | -403.106134 | -403.149088 | 33.519 | CC1C2CCC(=NO)C12 | CC1C2CCC(=NO)C12 | true | CCC1CCC2C(C)C12 | N=C1CCC2CC12 | 125.171 | 34.5995 | 1.4925 | 2 | 1 |
33,517 | 2.19695 | 1.57313 | 1.19873 | 0.7751 | 84.59 | -0.248 | 0.0161 | 0.2641 | 1,101.185 | 0.134026 | -347.490589 | -347.481914 | -347.48097 | -347.523748 | 33.437 | C#CC1(CC=CC1)C#C | C#CC1(C#C)CC=CC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 116.163 | 38.473 | 1.5892 | 0 | 0 |
127,528 | 4.01976 | 1.17586 | 0.91502 | 1.4061 | 79.48 | -0.2136 | -0.0439 | 0.1697 | 1,205.3732 | 0.099877 | -432.841354 | -432.832867 | -432.831923 | -432.875334 | 30.096 | CN1N=C(OC1=N)C#C | C#Cc1nn(C)c(=N)o1 | false | CCC1CC(C)C(C)C1 | N=c1[nH]nco1 | 123.115 | 29.2637 | -0.52613 | 4 | 1 |
98,914 | 7.76966 | 0.57554 | 0.53943 | 6.4546 | 76.62 | -0.2889 | -0.0433 | 0.2457 | 1,904.9338 | 0.098853 | -436.702438 | -436.69291 | -436.691966 | -436.738801 | 31.372 | COC(=O)CC#CC#N | COC(=O)CC#CC#N | true | CCCCCC(C)CC | 123.111 | 30.022 | 0.07648 | 3 | 0 | |
75,624 | 2.14507 | 1.73325 | 1.09042 | 2.6544 | 74.2 | -0.2333 | 0.0243 | 0.2576 | 1,126.9532 | 0.145849 | -439.081286 | -439.071851 | -439.070906 | -439.115755 | 33.672 | CN1C(=O)C(O)C11CC1 | CN1C(=O)C(O)C12CC2 | false | CC1C(C)C2(CC2)C1C | O=C1CC2(CC2)N1 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
8,284 | 6.97328 | 0.95237 | 0.94055 | 3.9851 | 71.63 | -0.2229 | 0.0271 | 0.25 | 1,267.4133 | 0.154005 | -381.11884 | -381.11048 | -381.109536 | -381.152402 | 29.887 | CN1CC(C1)NC=O | CN1CC(NC=O)C1 | false | CCCC1CC(C)C1 | C1CNC1 | 114.148 | 30.4847 | -0.9536 | 2 | 1 |
113,609 | 3.5326 | 0.71025 | 0.62437 | 5.3703 | 82.13 | -0.2683 | -0.0503 | 0.218 | 1,689.2786 | 0.112542 | -416.756752 | -416.747837 | -416.746892 | -416.79157 | 31.35 | OCC1NC1C#CC#N | N#CC#CC1NC1CO | false | CCCCC1CC1CC | C1CN1 | 122.127 | 31.1865 | -1.15392 | 3 | 2 |
85,737 | 3.29511 | 1.18409 | 1.01225 | 1.8968 | 84.8 | -0.2346 | 0.0598 | 0.2944 | 1,240.3201 | 0.171582 | -365.971243 | -365.962675 | -365.961731 | -366.004208 | 33.665 | CC1CC(C#C)C2NC12 | C#CC1CC(C)C2NC12 | false | CCC1CC(C)C2CC12 | C1CC2NC2C1 | 121.183 | 36.8157 | 0.616 | 1 | 1 |
6,171 | 3.61074 | 1.42039 | 1.29233 | 3.2114 | 66.32 | -0.2423 | 0.0254 | 0.2678 | 1,001.8499 | 0.140564 | -401.025593 | -401.016793 | -401.015849 | -401.058526 | 32.878 | CC1(O)CC1C(N)=O | CC1(O)CC1C(N)=O | true | CC(C)C1CC1(C)C | C1CC1 | 115.132 | 27.9252 | -0.7574 | 2 | 2 |
7,979 | 2.81961 | 1.95648 | 1.46593 | 1.7902 | 67.58 | -0.244 | -0.0248 | 0.2192 | 928.1301 | 0.152609 | -384.974642 | -384.966397 | -384.965453 | -385.007501 | 30.436 | CC1CC(=O)C(C)O1 | CC1CC(=O)C(C)O1 | true | CC1CC(C)C(C)C1 | O=C1CCOC1 | 114.144 | 29.633 | 0.7528 | 2 | 0 |
63,391 | 2.50734 | 1.36586 | 1.06756 | 2.0921 | 79.2 | -0.2388 | -0.0266 | 0.2122 | 1,221.6695 | 0.178271 | -424.239789 | -424.229595 | -424.228651 | -424.274838 | 37.629 | CC1(C)CC(C)(O1)C=O | CC1(C)CC(C)(C=O)O1 | false | CCC1(C)CC(C)(C)C1 | C1COC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
71,128 | 2.84676 | 1.9151 | 1.60921 | 1.1846 | 72.72 | -0.221 | 0.0835 | 0.3046 | 920.7254 | 0.161156 | -423.031654 | -423.024464 | -423.02352 | -423.062919 | 29.484 | CC12CCC3C(O1)C3O2 | CC12CCC3C(O1)C3O2 | true | CC12CCC3C(C1)C3C2 | C1CC2C3OC1OC23 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
4,646 | 6.48989 | 1.33668 | 1.11612 | 7.5782 | 67.88 | -0.2429 | -0.0154 | 0.2275 | 998.4585 | 0.097363 | -357.709319 | -357.702208 | -357.701264 | -357.740992 | 25.368 | CC1=NC(=CN1)C#N | Cc1nc(C#N)c[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 107.116 | 28.0397 | 0.5898 | 2 | 1 |
102,795 | 2.03571 | 1.80296 | 1.26465 | 2.8487 | 64.28 | -0.257 | 0.0116 | 0.2686 | 1,041.6503 | 0.137537 | -492.315854 | -492.307298 | -492.306354 | -492.349284 | 31.586 | [NH3+]CC(OC=N)C([O-])=O | N=COC(C[NH3+])C(=O)[O-] | false | CCCC(CC)C(C)C | 132.119 | 26.4188 | -3.02953 | 4 | 2 | |
95,580 | 2.27436 | 1.56411 | 1.12442 | 2.3783 | 82.69 | -0.2381 | 0.0201 | 0.2582 | 1,181.3225 | 0.195032 | -404.363459 | -404.354258 | -404.353314 | -404.397267 | 35.096 | CC1CCN=COC1C | CC1CCN=COC1C | true | CC1CCCCCC1C | C1=NCCCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
106,469 | 3.18854 | 1.4401 | 1.25728 | 2.0716 | 74.81 | -0.2374 | 0.003 | 0.2404 | 1,054.2174 | 0.160621 | -423.00985 | -423.002184 | -423.00124 | -423.041778 | 30.949 | OCC12CC(O1)C=CC2 | OCC12CC=CC(C1)O2 | false | CCC12CCCC(C1)C2 | C1=CC2CC(C1)O2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
70,079 | 2.65262 | 1.82586 | 1.37155 | 3.2036 | 76.56 | -0.2395 | -0.0053 | 0.2342 | 985.4994 | 0.148923 | -401.913047 | -401.905677 | -401.904733 | -401.94442 | 29.866 | CC12NC1C=CC1OC21 | CC12NC1C=CC1OC12 | false | CC12CC1CCC1CC12 | C1=CC2OC2C2NC12 | 123.155 | 33.1297 | 0.0541 | 2 | 1 |
81,775 | 2.10113 | 1.65317 | 1.26741 | 1.0877 | 85.44 | -0.2363 | 0.071 | 0.3074 | 1,155.3984 | 0.203454 | -388.274749 | -388.264734 | -388.26379 | -388.308399 | 39.141 | CC1C2CC2(C)C1(C)O | CC1C2CC2(C)C1(C)O | true | CC1C2CC2(C)C1(C)C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
4,330 | 3.95631 | 2.0406 | 1.34623 | 3.7566 | 61.1 | -0.2335 | -0.0517 | 0.1818 | 825.5774 | 0.085662 | -414.701113 | -414.694907 | -414.693962 | -414.731651 | 23.54 | OC1=NC(=N)OC=C1 | N=c1nc(O)cco1 | false | CC1CCCC(C)C1 | N=c1nccco1 | 112.088 | 24.0225 | -0.14033 | 4 | 2 |
28,645 | 5.8525 | 1.02953 | 0.88028 | 4.8761 | 80.14 | -0.2723 | -0.0823 | 0.1899 | 1,242.3167 | 0.102293 | -395.796663 | -395.788954 | -395.78801 | -395.829675 | 27.456 | CC1=NC=C(N=C1)C#N | Cc1cnc(C#N)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 119.127 | 31.484 | 0.6567 | 3 | 0 |
114,699 | 3.7664 | 1.15531 | 1.08704 | 1.2713 | 71.29 | -0.2382 | 0.0766 | 0.3148 | 1,179.9424 | 0.158504 | -460.141746 | -460.133141 | -460.132197 | -460.17477 | 32.977 | COC1CC2(O)CC2O1 | COC1CC2(O)CC2O1 | true | CCC1CC2CC2(C)C1 | C1CC2CC2O1 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
41,616 | 3.94475 | 1.2356 | 1.12509 | 1.9618 | 74.71 | -0.2352 | 0.0747 | 0.3099 | 1,124.0912 | 0.160821 | -422.976247 | -422.968711 | -422.967767 | -423.008776 | 29.115 | C1OC2C1C21CCOC1 | C1CC2(CO1)C1COC12 | false | C1CCC2(C1)C1CCC12 | C1CC2(CO1)C1COC12 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
25,395 | 3.74011 | 1.24492 | 0.93402 | 0.6803 | 68.61 | -0.2726 | -0.1202 | 0.1524 | 1,124.3857 | 0.07725 | -472.66938 | -472.662217 | -472.661273 | -472.701506 | 25.612 | O=CC1=CN=CC(=O)O1 | O=Cc1cncc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1cncco1 | 125.083 | 28.1605 | -0.1527 | 4 | 0 |
82,257 | 3.13253 | 1.3755 | 1.05865 | 1.8089 | 87.22 | -0.223 | -0.0238 | 0.1992 | 1,143.9176 | 0.147792 | -364.76827 | -364.760063 | -364.759118 | -364.800726 | 32.246 | CC1C2NC2C=C1C#C | C#CC1=CC2NC2C1C | false | CCC1CC2CC2C1C | C1=CC2NC2C1 | 119.167 | 36.7917 | 0.5361 | 1 | 1 |
52,315 | 4.58805 | 0.75774 | 0.71027 | 3.3582 | 78.03 | -0.2573 | 0.0214 | 0.2787 | 1,616.0834 | 0.171803 | -440.283205 | -440.273979 | -440.273035 | -440.319413 | 32.258 | N=COCC1CCOC1 | N=COCC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 129.159 | 33.6617 | 0.64657 | 3 | 1 |
131,125 | 4.06193 | 1.05518 | 1.00455 | 3.6857 | 61.32 | -0.2844 | -0.0664 | 0.2181 | 1,149.1985 | 0.087467 | -489.854925 | -489.84709 | -489.846146 | -489.888495 | 27.409 | OC(C=O)C1=CN=NO1 | O=CC(O)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 128.087 | 25.3218 | -0.6981 | 5 | 1 |
10,510 | 2.77015 | 1.74182 | 1.25324 | 3.4346 | 61.9 | -0.2693 | 0.0054 | 0.2747 | 977.8848 | 0.128337 | -420.875613 | -420.867143 | -420.866198 | -420.908865 | 30.124 | OCC1(CC1)OC=O | O=COC1(CO)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 116.116 | 26.1998 | -0.3157 | 3 | 1 |
40,168 | 3.01847 | 1.58889 | 1.40599 | 1.2677 | 82.07 | -0.2281 | 0.0822 | 0.3102 | 1,026.9021 | 0.184972 | -387.066102 | -387.058794 | -387.05785 | -387.097483 | 30.716 | C1CC11OCC2CC1C2 | C1OC2(CC2)C2CC1C2 | false | C1CC2(CC2)C2CC1C2 | C1OC2(CC2)C2CC1C2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
18,645 | 2.87741 | 2.22215 | 1.8399 | 2.1278 | 66.65 | -0.236 | 0.0732 | 0.3092 | 822.4282 | 0.155215 | -384.93091 | -384.923759 | -384.922815 | -384.96183 | 28.45 | CC1OCC2C(O)C12 | CC1OCC2C(O)C12 | true | CC1CCC2C(C)C12 | C1OCC2CC12 | 114.144 | 28.4008 | 0.012 | 2 | 1 |
20,970 | 4.71304 | 1.62527 | 1.23693 | 3.965 | 68.08 | -0.1945 | 0.0068 | 0.2013 | 955.738 | 0.131723 | -376.088443 | -376.080629 | -376.079685 | -376.120788 | 28.035 | CN(C)C1=CNN=N1 | CN(C)c1c[nH]nn1 | false | CC(C)C1CCCC1 | c1c[nH]nn1 | 112.136 | 30.7097 | -0.1293 | 3 | 1 |
119,373 | 3.18655 | 0.93751 | 0.83238 | 1.6368 | 82.8 | -0.2234 | 0.076 | 0.2995 | 1,469.0718 | 0.194038 | -404.26561 | -404.256151 | -404.255207 | -404.30036 | 35.388 | CC1N2CC1(CCO)C2 | CC1N2CC1(CCO)C2 | true | CCCC12CC(C1)C2C | C1C2CN1C2 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
102,114 | 2.20869 | 1.28071 | 0.8934 | 3.0302 | 73.44 | -0.2471 | -0.0366 | 0.2106 | 1,327.5478 | 0.154994 | -460.131348 | -460.121116 | -460.120172 | -460.167708 | 35.186 | COC(C=O)C1OC1C | COC(C=O)C1OC1C | true | CCC(CC)C1CC1C | C1CO1 | 130.143 | 31.196 | -0.0124 | 3 | 0 |
15,916 | 3.58738 | 1.87101 | 1.51862 | 1.3202 | 70.9 | -0.2476 | 0.0293 | 0.2769 | 865.9848 | 0.130068 | -346.534445 | -346.527215 | -346.526271 | -346.565952 | 27.636 | C#CC12CCC1OC2 | C#CC12CCC1OC2 | true | CCC12CCC1CC2 | C1CC2OCC12 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
23,330 | 2.25579 | 1.57247 | 1.08645 | 4.2383 | 74.19 | -0.2534 | 0.0129 | 0.2663 | 1,096.4489 | 0.112735 | -416.713879 | -416.706165 | -416.70522 | -416.74635 | 29.099 | ON=C1C2CC1C2C#N | N#CC1C2CC1C2=NO | false | CCC1C2CC1C2CC | N=C1C2CC1C2 | 122.127 | 29.9215 | 0.60608 | 3 | 1 |
117,415 | 3.64088 | 0.70307 | 0.65462 | 3.5283 | 80.38 | -0.2437 | 0.0371 | 0.2808 | 1,775.7344 | 0.157379 | -419.211339 | -419.200637 | -419.199693 | -419.249253 | 37.267 | CCNC(=O)NCC#C | C#CCNC(=O)NCC | false | CCCCC(C)CCC | 126.159 | 35.9084 | -0.0613 | 1 | 2 | |
130,496 | 4.2415 | 1.69505 | 1.21106 | 0.6199 | 64.28 | -0.2696 | -0.1239 | 0.1456 | 886.7179 | 0.068273 | -447.66347 | -447.657856 | -447.656912 | -447.693562 | 21.526 | O1N=C2C=NN=CC2=N1 | c1nncc2nonc12 | false | C1CCC2CCCC2C1 | c1nncc2nonc12 | 122.087 | 27.394 | 0.0128 | 5 | 0 |
112,145 | 3.28326 | 1.13249 | 0.87342 | 3.0598 | 67.86 | -0.2629 | -0.074 | 0.1888 | 1,259.844 | 0.123923 | -475.04592 | -475.037521 | -475.036577 | -475.079886 | 30.579 | OCC1CC(=O)C(=N)O1 | N=C1OC(CO)CC1=O | false | CCC1CC(C)C(C)C1 | N=C1OCCC1=O | 129.115 | 29.3095 | -0.68603 | 4 | 2 |
81,749 | 3.09061 | 1.25044 | 1.05628 | 3.5597 | 81.69 | -0.2506 | 0.0122 | 0.2628 | 1,191.5114 | 0.159311 | -382.050299 | -382.041411 | -382.040467 | -382.083585 | 33.519 | CC1C2NC2(C#N)C1C | CC1C(C)C2(C#N)NC12 | false | CCC12CC1C(C)C2C | C1CC2NC12 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
50,771 | 2.5874 | 1.36894 | 1.05623 | 3.3606 | 76.44 | -0.2399 | 0.0267 | 0.2666 | 1,180.4353 | 0.17333 | -440.310981 | -440.302586 | -440.301642 | -440.344479 | 31.585 | O=CN1CCCOCC1 | O=CN1CCCOCC1 | true | CCC1CCCCCC1 | C1CNCCOC1 | 129.159 | 33.073 | -0.1349 | 2 | 0 |
104,928 | 2.20126 | 1.32087 | 1.00273 | 3.0663 | 87.71 | -0.2429 | -0.0155 | 0.2274 | 1,321.0849 | 0.202833 | -388.303862 | -388.293224 | -388.29228 | -388.339025 | 39.556 | CCC1(CC1(C)C)C=O | CCC1(C=O)CC1(C)C | false | CCC1(CC)CC1(C)C | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
91,199 | 2.46489 | 1.85069 | 1.46062 | 1.6406 | 70.96 | -0.2489 | 0.0131 | 0.262 | 953.2757 | 0.150106 | -439.080017 | -439.072561 | -439.071617 | -439.11208 | 29.294 | OC1CC2N=COCC12 | OC1CC2N=COCC12 | true | CC1CC2CCCCC12 | C1=NC2CCC2CO1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
4,830 | 4.56009 | 1.31306 | 1.09297 | 1.3875 | 76.38 | -0.177 | 0.0544 | 0.2315 | 1,120.3562 | 0.155196 | -344.025028 | -344.016516 | -344.015571 | -344.05836 | 31.278 | CCC1=CC=C(N)N1 | CCc1ccc(N)[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 110.16 | 34.5831 | 1.1593 | 1 | 2 |
101,483 | 2.61166 | 1.10336 | 0.95063 | 1.0825 | 88.89 | -0.2485 | 0.0794 | 0.328 | 1,416.8623 | 0.229381 | -389.504771 | -389.494573 | -389.493629 | -389.540766 | 37.778 | COC(C)C1CCCC1 | COC(C)C1CCCC1 | true | CCC(C)C1CCCC1 | C1CCCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
94,073 | 4.22557 | 0.91965 | 0.79393 | 3.7641 | 79.38 | -0.2753 | 0.039 | 0.3143 | 1,411.3256 | 0.172818 | -403.18947 | -403.180806 | -403.179861 | -403.222655 | 33.329 | OC1CCC(CC1)C#N | N#CC1CCC(O)CC1 | false | CCC1CCC(C)CC1 | C1CCCCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
58,095 | 2.28162 | 1.40399 | 1.10912 | 4.7253 | 70.59 | -0.2515 | 0.0072 | 0.2587 | 1,176.4949 | 0.169601 | -477.464906 | -477.454996 | -477.454052 | -477.499155 | 37.462 | CC(O)C(C)([NH3+])C([O-])=O | CC(O)C(C)([NH3+])C(=O)[O-] | false | CC(C)C(C)(C)C(C)C | 133.147 | 27.9809 | -2.8823 | 3 | 2 | |
4,585 | 5.89934 | 1.57942 | 1.24874 | 2.4226 | 69.41 | -0.1938 | -0.0258 | 0.168 | 915.2445 | 0.110392 | -374.963639 | -374.956673 | -374.955729 | -374.994417 | 26.866 | NC1=CN=C(N)N=C1 | Nc1cnc(N)nc1 | false | CC1CCC(C)CC1 | c1cncnc1 | 110.12 | 30.8568 | -0.359 | 4 | 2 |
4,359 | 4.17317 | 1.83212 | 1.28323 | 1.1739 | 66.24 | -0.2563 | -0.0246 | 0.2317 | 899.3134 | 0.109262 | -378.800302 | -378.793489 | -378.792545 | -378.831578 | 25.189 | CC1=NC=NC(O)=C1 | Cc1cc(O)ncn1 | false | CC1CCCC(C)C1 | c1cncnc1 | 110.116 | 28.4338 | 0.49062 | 3 | 1 |
59,551 | 2.53896 | 1.32776 | 1.03895 | 1.4494 | 78.26 | -0.2405 | 0.068 | 0.3085 | 1,231.1407 | 0.180996 | -424.193836 | -424.184377 | -424.183433 | -424.227773 | 36.451 | CC(O)C1CC2CC12O | CC(O)C1CC2CC21O | false | CC(C)C1CC2CC21C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
127,424 | 2.3256 | 1.57661 | 0.96006 | 1.5619 | 84.45 | -0.1979 | 0.0361 | 0.234 | 1,257.8878 | 0.170213 | -399.361466 | -399.350876 | -399.349932 | -399.397769 | 36.602 | CN1N=C(C)C(N)=C1C | Cc1nn(C)c(C)c1N | false | CC1CC(C)C(C)C1C | c1cn[nH]c1 | 125.175 | 37.0944 | 0.61914 | 3 | 1 |
126,537 | 3.27168 | 0.99781 | 0.81097 | 1.8538 | 78.11 | -0.2142 | 0.0312 | 0.2454 | 1,437.3548 | 0.160254 | -419.240269 | -419.231065 | -419.23012 | -419.274907 | 33.776 | CCCC1=CNN=C1O | CCCc1c[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.159 | 34.2475 | 1.0678 | 2 | 2 |
108,739 | 3.14454 | 1.21044 | 0.93457 | 1.9768 | 73.89 | -0.2652 | -0.0871 | 0.1781 | 1,229.5584 | 0.124728 | -437.976162 | -437.967766 | -437.966822 | -438.009712 | 30.555 | CCC1=CC(=O)NC1=O | CCC1=CC(=O)NC1=O | true | CCC1CC(C)CC1C | O=C1C=CC(=O)N1 | 125.127 | 31.5237 | -0.0208 | 2 | 1 |
107,980 | 2.69977 | 1.43907 | 1.38845 | 1.5111 | 79.85 | -0.239 | 0.0887 | 0.3277 | 1,083.5193 | 0.169762 | -403.052455 | -403.043804 | -403.04286 | -403.0856 | 32.953 | COC12CN3C1CC23C | COC12CN3C1CC32C | false | CCC12CC3C1CC32C | C1C2C3CN2C13 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
14,039 | 4.42387 | 1.57378 | 1.4567 | 0.1406 | 80.51 | -0.2301 | 0.0294 | 0.2595 | 959.5289 | 0.179129 | -311.87388 | -311.866606 | -311.865662 | -311.905406 | 28.81 | C1CC2(C1)CCC=C2 | C1=CC2(CC1)CCC2 | false | C1CCC2(C1)CCC2 | C1=CC2(CC1)CCC2 | 108.184 | 34.658 | 2.5067 | 0 | 0 |
66,098 | 2.55299 | 1.49509 | 1.31892 | 3.4467 | 78.4 | -0.2545 | 0.0373 | 0.2919 | 1,061.9733 | 0.161164 | -382.081332 | -382.07315 | -382.072206 | -382.113755 | 31.938 | CC1(CCC2NC12)C#N | CC1(C#N)CCC2NC21 | false | CCC1(C)CCC2CC21 | C1CC2NC2C1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
8,864 | 2.61983 | 1.67787 | 1.09292 | 4.6318 | 67.45 | -0.2478 | -0.0804 | 0.1673 | 1,071.2862 | 0.128413 | -379.929336 | -379.920024 | -379.91908 | -379.964275 | 31.592 | CNC(C)C(=O)C#N | CNC(C)C(=O)C#N | true | CCC(C)C(C)CC | 112.132 | 29.1417 | -0.31302 | 3 | 1 | |
104,751 | 2.23937 | 1.30036 | 0.96177 | 6.1254 | 76.72 | -0.2656 | 0.0195 | 0.285 | 1,268.4729 | 0.158193 | -419.192851 | -419.182911 | -419.181967 | -419.227926 | 35.587 | CCC1(CO)NC1C#N | CCC1(CO)NC1C#N | true | CCC1CC1(CC)CC | C1CN1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
37,740 | 3.44152 | 1.94295 | 1.50937 | 0.8175 | 70.26 | -0.2316 | 0.0776 | 0.3092 | 869.9264 | 0.137923 | -421.723429 | -421.717327 | -421.716383 | -421.753535 | 26.063 | C1CC23OC4C2C(O1)C34 | C1CC23OC4C2C(O1)C43 | false | C1CC2C3C4CC3(C1)C24 | C1CC23OC4C2C(O1)C43 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
41,028 | 3.29071 | 1.78778 | 1.51419 | 1.4992 | 83.84 | -0.2019 | 0.0624 | 0.2642 | 947.1157 | 0.172913 | -365.858169 | -365.851424 | -365.85048 | -365.88876 | 29.107 | C1CC23C4CC2(C4)CN13 | C1CC23C4CC2(C4)CN13 | true | C1CC23C1CC21CC3C1 | C1CC23C4CC2(C4)CN13 | 121.183 | 34.078 | 0.8545 | 1 | 0 |
47,746 | 2.53157 | 1.77259 | 1.18053 | 3.8987 | 72.58 | -0.2288 | 0.0119 | 0.2407 | 1,050.4728 | 0.149744 | -439.103207 | -439.095488 | -439.094544 | -439.135513 | 30.047 | O=C1OCCNC11CC1 | O=C1OCCNC12CC2 | false | CC1CCCCC12CC2 | O=C1OCCNC12CC2 | 127.143 | 30.9267 | -0.3346 | 3 | 1 |
72,950 | 2.6508 | 1.50752 | 1.20838 | 1.3737 | 75.43 | -0.2266 | 0.0362 | 0.2628 | 1,066.2515 | 0.132721 | -421.737121 | -421.728189 | -421.727245 | -421.77009 | 34.116 | CC1(C#C)C2OCC12O | C#CC1(C)C2OCC21O | false | CCC1(C)C2CCC21C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
37,549 | 4.2298 | 1.70378 | 1.46922 | 1.5373 | 69.29 | -0.2271 | 0.0053 | 0.2325 | 864.5987 | 0.113957 | -416.673248 | -416.667339 | -416.666395 | -416.703311 | 24.532 | C1N=CN2C3C4OC3C124 | C1=NCC23C4OC2C4N13 | false | C1CC2C3C4CC3C24C1 | C1=NCC23C4OC2C4N13 | 122.127 | 30.378 | -0.7677 | 3 | 0 |
7,699 | 3.88552 | 1.86029 | 1.26096 | 6.9905 | 68.16 | -0.2073 | -0.0043 | 0.203 | 896.7107 | 0.110101 | -378.780318 | -378.773503 | -378.772559 | -378.811015 | 26.525 | [NH2+]=C1[CH-]C(=O)C=CN1 | [NH2+]=c1[cH-]c(=O)cc[nH]1 | false | CC1CCCC(C)C1 | [NH2+]=c1[cH-]c(=O)cc[nH]1 | 110.116 | 27.7161 | -2.2464 | 1 | 2 |
90,300 | 2.87023 | 1.67786 | 1.35515 | 1.1647 | 84.52 | -0.2235 | 0.0141 | 0.2377 | 1,021.6029 | 0.173216 | -365.965077 | -365.957607 | -365.956663 | -365.996606 | 30.685 | CC1CC2=CC3NC3C12 | CC1CC2=CC3NC3C21 | false | CC1CC2CC3CC3C12 | C1=C2CCC2C2NC12 | 121.183 | 36.0657 | 0.9228 | 1 | 1 |
26,791 | 3.69167 | 1.08789 | 0.8447 | 5.7947 | 79.52 | -0.2067 | -0.0119 | 0.1947 | 1,285.9662 | 0.112984 | -416.867826 | -416.85907 | -416.858126 | -416.901603 | 31.447 | CC1=C(O)NC(=C1)C#N | Cc1cc(C#N)[nH]c1O | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 122.127 | 31.9095 | 0.9004 | 2 | 2 |
63,262 | 2.04996 | 1.4731 | 1.34777 | 3.7456 | 82.39 | -0.2365 | 0.0435 | 0.2801 | 1,154.9733 | 0.191268 | -404.390784 | -404.380225 | -404.379281 | -404.425949 | 39.521 | CC1(C)NC(=O)C1(C)C | CC1(C)NC(=O)C1(C)C | true | CC1CC(C)(C)C1(C)C | O=C1CCN1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
93,236 | 2.70608 | 1.31484 | 0.93916 | 3.6171 | 79.52 | -0.2123 | 0.0303 | 0.2427 | 1,285.7172 | 0.18419 | -420.452517 | -420.443282 | -420.442338 | -420.486432 | 35.028 | CC1CNC(=O)C(C)N1 | CC1CNC(=O)C(C)N1 | true | CC1CCC(C)C(C)C1 | O=C1CNCCN1 | 128.175 | 35.0694 | -0.5172 | 2 | 2 |
95,938 | 2.10466 | 1.56085 | 1.1963 | 3.2975 | 71.38 | -0.254 | -0.0244 | 0.2297 | 1,112.5179 | 0.157703 | -460.167868 | -460.158527 | -460.157583 | -460.202795 | 33.952 | CC1(COCC1O)C=O | CC1(C=O)COCC1O | false | CCC1(C)CCCC1C | C1CCOC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
38,506 | 3.63594 | 1.42213 | 1.12848 | 1.9861 | 80.8 | -0.2144 | 0.0242 | 0.2385 | 1,096.3301 | 0.162058 | -385.886308 | -385.879116 | -385.878171 | -385.917932 | 28.615 | C1C2CC3=C(COC3)C12 | C1OCC2=C1CC1CC21 | false | C1CC2CC3CC3C2C1 | C1OCC2=C1CC1CC21 | 122.167 | 34.059 | 1.353 | 1 | 0 |
35,334 | 5.49686 | 0.8437 | 0.83645 | 2.4841 | 76.64 | -0.2587 | 0.0232 | 0.282 | 1,378.7331 | 0.14818 | -401.928606 | -401.920332 | -401.919388 | -401.962535 | 30.307 | N#CC1CC2(COC2)C1 | N#CC1CC2(COC2)C1 | true | CCC1CC2(CCC2)C1 | C1CC2(C1)COC2 | 123.155 | 31.589 | 0.93658 | 2 | 0 |
35,361 | 3.18588 | 1.41835 | 1.21084 | 4.4295 | 69.85 | -0.2714 | -0.0194 | 0.252 | 1,025.0828 | 0.11439 | -416.788523 | -416.781396 | -416.780452 | -416.820415 | 26.926 | N#CC1OC2=NCCC12 | N#CC1OC2=NCCC21 | false | CCC1CC2CCCC12 | C1CC2COC2=N1 | 122.127 | 30.895 | 0.32718 | 3 | 0 |
60,724 | 3.3446 | 1.09095 | 0.85168 | 2.52 | 68.62 | -0.2546 | -0.0866 | 0.168 | 1,304.5045 | 0.121173 | -475.085827 | -475.075978 | -475.075034 | -475.121981 | 33.309 | CN(C=O)C(=O)C(C)=O | CC(=O)C(=O)N(C)C=O | false | CCC(C)C(C)C(C)C | 129.115 | 29.515 | -0.8098 | 3 | 0 | |
27,195 | 3.33588 | 1.54548 | 1.07014 | 0.7601 | 83.93 | -0.1966 | -0.0022 | 0.1944 | 1,099.1067 | 0.137697 | -384.7348 | -384.727416 | -384.726472 | -384.766578 | 28.791 | CC1=C2C=CCC2=CO1 | Cc1occ2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cocc2C1 | 120.151 | 36.183 | 2.15732 | 1 | 0 |
24,288 | 4.06823 | 1.54962 | 1.22539 | 1.9271 | 74.6 | -0.192 | 0.0266 | 0.2185 | 979.776 | 0.127969 | -400.747319 | -400.740998 | -400.740053 | -400.77774 | 26.501 | C1C2NC3=COC=C3C12 | c1occ2c1NC1CC21 | false | C1CC2CC3CC3C2C1 | c1occ2c1NC1CC21 | 121.139 | 33.4767 | 1.561 | 2 | 1 |
13,757 | 3.72975 | 1.42853 | 1.2281 | 5.2615 | 56.45 | -0.2526 | -0.0425 | 0.2101 | 964.7016 | 0.093291 | -435.74582 | -435.73769 | -435.736746 | -435.77958 | 27.817 | NC(=O)C1OC1C=O | NC(=O)C1OC1C=O | true | CCC1CC1C(C)C | C1CO1 | 115.088 | 23.9194 | -1.562 | 3 | 1 |
54,553 | 3.10007 | 1.53692 | 1.18952 | 1.9209 | 76.28 | -0.2229 | -0.0279 | 0.195 | 1,060.9858 | 0.146691 | -401.865724 | -401.857677 | -401.856732 | -401.8996 | 30.239 | CC(=O)C12CN3C1CC23 | CC(=O)C12CN3C1CC32 | false | CC(C)C12CC3C1CC32 | C1C2C3CN2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
27,778 | 2.07544 | 1.84273 | 0.98215 | 4.0075 | 73.53 | -0.2277 | -0.0359 | 0.1918 | 1,140.5933 | 0.112712 | -454.034866 | -454.026551 | -454.025607 | -454.06772 | 30.711 | CC1=CC(=O)OC(N)=N1 | Cc1cc(=O)oc(N)n1 | false | CC1CC(C)CC(C)C1 | O=c1ccnco1 | 126.115 | 31.9224 | -0.07458 | 4 | 1 |
15,881 | 2.80591 | 1.79648 | 1.25479 | 3.4402 | 67.89 | -0.2476 | -0.0286 | 0.219 | 998.0618 | 0.152819 | -384.947539 | -384.939157 | -384.938213 | -384.980561 | 30.93 | CC1CC(=O)C1CO | CC1CC(=O)C1CO | true | CCC1C(C)CC1C | O=C1CCC1 | 114.144 | 29.3638 | 0.2038 | 2 | 1 |
44,239 | 4.14849 | 1.24272 | 1.1472 | 2.4004 | 64.95 | -0.278 | -0.001 | 0.277 | 1,050.1779 | 0.112529 | -457.743394 | -457.736331 | -457.735386 | -457.775264 | 26.94 | O=C1OC2C1CC21CO1 | O=C1OC2C1CC21CO1 | true | CC1CC2C1CC21CC1 | O=C1OC2C1CC21CO1 | 126.111 | 26.67 | -0.2993 | 3 | 0 |
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