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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
61,393 | 3.01046 | 0.93819 | 0.86097 | 6.676 | 75.85 | -0.2811 | 0.0271 | 0.3082 | 1,417.2077 | 0.167861 | -440.302194 | -440.291767 | -440.290822 | -440.337865 | 38.645 | CC(C)(O)CC(O)C#N | CC(C)(O)CC(O)C#N | true | CCC(C)CC(C)(C)C | 129.159 | 32.5346 | 0.03188 | 3 | 2 | |
18,617 | 2.95056 | 1.97428 | 1.67054 | 3.2255 | 71.35 | -0.2328 | -0.0096 | 0.2232 | 873.7663 | 0.154828 | -347.830101 | -347.822643 | -347.821699 | -347.861834 | 28.51 | CC1C2CCC(=O)C12 | CC1C2CCC(=O)C12 | true | CC1CCC2C(C)C12 | O=C1CCC2CC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
56,640 | 2.02712 | 1.50705 | 1.14372 | 4.2187 | 71.85 | -0.2642 | 0.0321 | 0.2963 | 1,146.745 | 0.145211 | -439.078024 | -439.068316 | -439.067372 | -439.112512 | 35.855 | CC(C#N)C1(O)CC1O | CC(C#N)C1(O)CC1O | true | CCC(C)C1(C)CC1C | C1CC1 | 127.143 | 30.3506 | -0.35822 | 3 | 2 |
44,214 | 4.19154 | 1.16094 | 1.10617 | 3.4581 | 65.31 | -0.2642 | -0.0103 | 0.2539 | 1,089.4816 | 0.112346 | -457.722655 | -457.715411 | -457.714467 | -457.754951 | 26.874 | O=C1OC2C1C21COC1 | O=C1OC2C1C21COC1 | true | CC1CC2C1C21CCC1 | O=C1OC2C1C21COC1 | 126.111 | 26.622 | -0.4418 | 3 | 0 |
23,331 | 2.17433 | 1.6194 | 1.08143 | 1.7233 | 75.89 | -0.2474 | 0.0171 | 0.2645 | 1,102.4055 | 0.111176 | -416.634557 | -416.626529 | -416.625584 | -416.66723 | 30.614 | ON=C1C2NC1C2C#C | C#CC1C2NC1C2=NO | false | CCC1C2CC1C2CC | N=C1C2CC1N2 | 122.127 | 32.2562 | -0.58 | 3 | 2 |
129,274 | 7.06599 | 0.89497 | 0.80249 | 1.6475 | 56.7 | -0.2708 | -0.0557 | 0.2151 | 1,283.1088 | 0.064284 | -525.812522 | -525.805135 | -525.804191 | -525.845394 | 25.509 | N=C1ON=C(OC=O)O1 | N=c1onc(OC=O)o1 | false | CCCC1CCC(C)C1 | N=c1ocno1 | 130.059 | 21.3157 | -0.71773 | 6 | 1 |
66,707 | 2.80721 | 1.73479 | 1.30424 | 5.1569 | 74.26 | -0.2419 | -0.0096 | 0.2323 | 967.9947 | 0.112201 | -379.564635 | -379.557339 | -379.556395 | -379.596328 | 27.969 | CC12C3C4C1C2(C#N)N34 | CC12C3C4C1C2(C#N)N43 | false | CCC12C3C4C3C1(C)C42 | C12C3C1N1C2C31 | 118.139 | 29.356 | -0.03512 | 2 | 0 |
36,300 | 3.59222 | 1.15668 | 1.09855 | 4.9563 | 77.16 | -0.2475 | -0.0108 | 0.2367 | 1,142.6276 | 0.137262 | -380.856023 | -380.848399 | -380.847455 | -380.888804 | 29.078 | N#CCN1C2CC=CC12 | N#CCN1C2C=CCC21 | false | CCCC1C2CCCC12 | C1=CC2NC2C1 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
80,300 | 2.49128 | 1.51843 | 1.244 | 3.0806 | 67.69 | -0.2537 | 0.0053 | 0.259 | 1,053.2832 | 0.135022 | -458.988579 | -458.980313 | -458.979369 | -459.021284 | 31.489 | CC1C2OC(=O)CC12O | CC1C2OC(=O)CC12O | true | CC1CC2C(C)C2(C)C1 | O=C1CC2CC2O1 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
49,796 | 2.65614 | 1.54656 | 1.00365 | 1.7517 | 79.22 | -0.2262 | -0.0203 | 0.2058 | 1,147.5049 | 0.138327 | -418.063153 | -418.055336 | -418.054392 | -418.095656 | 29.653 | N=CN1C=CCCC1=O | N=CN1C=CCCC1=O | true | CCC1CCCCC1C | O=C1CCC=CN1 | 124.143 | 34.0037 | 0.72957 | 2 | 1 |
31,485 | 3.1492 | 1.11317 | 0.83984 | 2.9336 | 80.77 | -0.1966 | 0.038 | 0.2346 | 1,384.2172 | 0.158836 | -419.259061 | -419.249147 | -419.248203 | -419.29448 | 34.949 | CC1=C(C)N=C(CO)N1 | Cc1nc(CO)[nH]c1C | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 126.159 | 33.9845 | 0.51884 | 2 | 2 |
32,841 | 5.21183 | 0.77359 | 0.71577 | 1.071 | 83.06 | -0.2261 | 0.0144 | 0.2404 | 1,664.3159 | 0.170722 | -403.204396 | -403.194922 | -403.193977 | -403.239718 | 33.89 | CCCC1=NC(C)=CO1 | CCCc1nc(C)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 125.171 | 35.235 | 1.93552 | 2 | 0 |
105,768 | 2.31985 | 1.35358 | 1.11809 | 1.338 | 83.71 | -0.2577 | 0.0485 | 0.3062 | 1,206.4747 | 0.182607 | -387.070321 | -387.060844 | -387.0599 | -387.104852 | 35.858 | OCC1(CCCC1)C#C | C#CC1(CO)CCCC1 | false | CCC1(CC)CCCC1 | C1CCCC1 | 124.183 | 36.8198 | 1.1723 | 1 | 1 |
111,701 | 2.12158 | 1.44453 | 1.04702 | 3.867 | 81.66 | -0.2349 | 0.0058 | 0.2407 | 1,219.2774 | 0.160058 | -382.040923 | -382.032134 | -382.031189 | -382.074765 | 32.763 | CCC1C2CNC12C#N | CCC1C2CNC12C#N | true | CCC1C2CCC12CC | C1NC2CC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
72,612 | 2.1237 | 1.91532 | 1.61788 | 1.2305 | 73.97 | -0.2452 | 0.0777 | 0.3229 | 971.4377 | 0.157565 | -422.976324 | -422.967996 | -422.967052 | -423.008621 | 32.386 | CC12COC1(C)C1OC21 | CC12COC1(C)C1OC12 | false | CC12CCC1(C)C1CC12 | C1OC2C1C1OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
32,999 | 5.04257 | 0.9197 | 0.78609 | 2.6039 | 85.16 | -0.2108 | -0.0317 | 0.1791 | 1,448.2776 | 0.14977 | -398.183832 | -398.175374 | -398.17443 | -398.217769 | 30.884 | CCNC1=NC=CN=C1 | CCNc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 123.159 | 36.1957 | 0.9084 | 3 | 1 |
121,987 | 3.33982 | 0.71139 | 0.65851 | 4.2515 | 81.67 | -0.2446 | 0.0373 | 0.2819 | 1,797.8051 | 0.192071 | -441.513864 | -441.502819 | -441.501874 | -441.551787 | 38.173 | CCOCC(C)NC=O | CCOCC(C)NC=O | true | CCCCC(C)CCC | 131.175 | 35.1547 | 0.1574 | 2 | 1 | |
36,280 | 4.01884 | 1.06573 | 1.00354 | 0.5962 | 85.2 | -0.2259 | 0.0142 | 0.2401 | 1,239.2447 | 0.159809 | -348.682288 | -348.674467 | -348.673523 | -348.714836 | 31.484 | C#CCC1C2CC1C=C2 | C#CCC1C2C=CC1C2 | false | CCCC1C2CCC1C2 | C1=CC2CC1C2 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
11,257 | 5.41296 | 1.28478 | 1.13722 | 1.1849 | 72.05 | -0.2509 | 0.0013 | 0.2522 | 1,034.1281 | 0.130162 | -346.574733 | -346.566996 | -346.566052 | -346.606863 | 29.306 | OC1CC(C=C1)C#C | C#CC1C=CC(O)C1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 108.14 | 32.0868 | 0.5566 | 1 | 1 |
30,532 | 6.82857 | 0.83782 | 0.74982 | 4.0949 | 83.34 | -0.1977 | -0.0165 | 0.1812 | 1,480.5554 | 0.124432 | -434.117841 | -434.108976 | -434.108032 | -434.151797 | 31.561 | CC1=COC(N=CN)=N1 | Cc1coc(N=CN)n1 | false | CCCC1CCC(C)C1 | c1cocn1 | 125.131 | 33.5794 | 0.60152 | 3 | 1 |
1,471 | 6.47102 | 1.26155 | 1.14167 | 4.0941 | 68.29 | -0.3142 | 0.0351 | 0.3493 | 1,053.8927 | 0.159135 | -289.872246 | -289.863729 | -289.862785 | -289.905125 | 30.173 | CCC(C)CC#N | CCC(C)CC#N | true | CCCC(C)CC | 97.161 | 29.685 | 1.94618 | 1 | 0 | |
48,898 | 3.79736 | 1.43679 | 1.37049 | 2.9244 | 65.92 | -0.2564 | -0.0372 | 0.2192 | 943.0557 | 0.112462 | -457.708096 | -457.701474 | -457.70053 | -457.739328 | 25.982 | O=CC12CC3OC1C3O2 | O=CC12CC3OC1C3O2 | true | CCC12CC3CC1C3C2 | C1C2OC3C1OC23 | 126.111 | 26.946 | -0.506 | 3 | 0 |
64,956 | 3.08374 | 1.18802 | 0.99628 | 3.0398 | 77.53 | -0.2474 | -0.0271 | 0.2203 | 1,245.5133 | 0.159301 | -419.174322 | -419.16533 | -419.164386 | -419.208449 | 33.231 | CC1(CN1)C(=O)C1CN1 | CC1(C(=O)C2CN2)CN1 | false | CC(C1CC1)C1(C)CC1 | O=C(C1CN1)C1CN1 | 126.159 | 33.2054 | -1.1108 | 3 | 2 |
1,860 | 5.38382 | 1.95351 | 1.61657 | 1.2877 | 58.18 | -0.2601 | 0.0011 | 0.2611 | 762.9675 | 0.125543 | -345.655745 | -345.648913 | -345.647969 | -345.686551 | 25.757 | OC1CC(O)C=C1 | OC1C=CC(O)C1 | false | CC1CCC(C)C1 | C1=CCCC1 | 100.117 | 25.7706 | -0.3319 | 2 | 2 |
70,532 | 2.59625 | 1.4741 | 1.16205 | 2.7644 | 78.55 | -0.2418 | -0.0207 | 0.2211 | 1,130.5568 | 0.172171 | -403.164688 | -403.156284 | -403.15534 | -403.197719 | 32.526 | CC12CC(=O)CCC1N2 | CC12CC(=O)CCC1N2 | true | CC1CCC2CC2(C)C1 | O=C1CCC2NC2C1 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
38,753 | 2.29441 | 2.23348 | 1.75026 | 1.2496 | 79.13 | -0.2362 | 0.0737 | 0.3099 | 915.5489 | 0.187864 | -387.107085 | -387.10058 | -387.099635 | -387.137541 | 28.323 | C1C2CC3CCC1C2O3 | C1CC2CC3CC1OC23 | false | C1CC2CC3CC1CC23 | C1CC2CC3CC1OC23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
81,455 | 2.86226 | 1.55537 | 1.4224 | 1.702 | 80.54 | -0.2595 | 0.0888 | 0.3483 | 1,036.7585 | 0.185081 | -387.074849 | -387.067469 | -387.066525 | -387.106101 | 30.838 | CC1C2CC1C1OC1C2 | CC1C2CC3OC3C1C2 | false | CC1C2CC3CC3C1C2 | C1C2CC1C1OC1C2 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
123,542 | 4.11876 | 1.55521 | 1.36241 | 2.8786 | 78.04 | -0.2062 | 0.0304 | 0.2367 | 952.1946 | 0.141448 | -380.842798 | -380.836696 | -380.835751 | -380.87317 | 25.586 | C1C2CC1C1=C2NN=C1 | c1n[nH]c2c1C1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1n[nH]c2c1C1CC2C1 | 120.155 | 33.3037 | 1.3843 | 1 | 1 |
109,441 | 2.1556 | 1.44773 | 1.07776 | 2.9532 | 76.7 | -0.2288 | 0.0263 | 0.255 | 1,220.6364 | 0.168303 | -440.303643 | -440.293525 | -440.292581 | -440.338551 | 36.673 | COC1C(=O)NC1(C)C | COC1C(=O)NC1(C)C | true | CCC1C(C)CC1(C)C | O=C1CCN1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
14,480 | 4.03814 | 2.29686 | 2.27482 | 1.4674 | 61.86 | -0.2375 | 0.0862 | 0.3237 | 703.0686 | 0.132003 | -383.737499 | -383.731519 | -383.730575 | -383.767166 | 24.814 | CC12CC3C(O1)C3O2 | CC12CC3C(O1)C3O2 | true | CC12CC3C(C1)C3C2 | C1C2OC3C1C3O2 | 112.128 | 26.258 | 0.5201 | 2 | 0 |
133,550 | 2.96012 | 1.28939 | 1.28926 | 2.2785 | 61.51 | -0.3151 | 0.0958 | 0.4109 | 1,029.557 | 0.121904 | -532.213625 | -532.206178 | -532.205234 | -532.246369 | 28.465 | FC(F)(F)C12CC(C1)C2 | FC(F)(F)C12CC(C1)C2 | true | CC(C)(C)C12CC(C1)C2 | C1C2CC1C2 | 136.116 | 25.829 | 2.3488 | 0 | 0 |
105,790 | 2.76996 | 1.3135 | 1.12929 | 2.4864 | 64.57 | -0.2552 | -0.046 | 0.2092 | 1,113.2221 | 0.134673 | -496.09326 | -496.084544 | -496.0836 | -496.127317 | 31.182 | OCC1(COCO1)C=O | O=CC1(CO)COCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 132.115 | 27.7848 | -1.0793 | 4 | 1 |
132,285 | 2.04157 | 1.81904 | 0.96771 | 2.8272 | 69.92 | -0.2354 | -0.0544 | 0.181 | 1,122.9471 | 0.100206 | -478.020931 | -478.013225 | -478.01228 | -478.053492 | 28.381 | CC1=NC(F)=CC(=N)O1 | Cc1nc(F)cc(=N)o1 | false | CC1CC(C)CC(C)C1 | N=c1ccnco1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
118,060 | 3.25416 | 0.68095 | 0.59509 | 1.3582 | 93.12 | -0.2617 | 0.0792 | 0.3409 | 1,987.6517 | 0.249713 | -390.698556 | -390.686354 | -390.68541 | -390.73685 | 44.013 | CCCC(C)C(C)CO | CCCC(C)C(C)CO | true | CCCC(C)C(C)CC | 130.231 | 40.3218 | 2.051 | 1 | 1 | |
26,553 | 2.37535 | 1.88491 | 1.05558 | 4.1952 | 73.27 | -0.199 | -0.0226 | 0.1764 | 1,056.0531 | 0.114784 | -453.994948 | -453.9871 | -453.986156 | -454.026949 | 30.272 | NC1=C(N)C(=O)C=CO1 | Nc1occc(=O)c1N | false | CC1CCCC(C)C1C | O=c1ccocc1 | 126.115 | 33.8028 | -0.1958 | 4 | 2 |
7,770 | 3.25261 | 1.64299 | 1.16967 | 1.2592 | 76.72 | -0.2404 | 0.0252 | 0.2656 | 1,059.8362 | 0.178008 | -349.026042 | -349.01793 | -349.016986 | -349.058115 | 31.605 | CC1CC(O)CC=C1 | CC1C=CCC(O)C1 | false | CC1CCCC(C)C1 | C1=CCCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
97,695 | 2.97321 | 0.79939 | 0.69508 | 5.4874 | 84.46 | -0.2548 | -0.0024 | 0.2524 | 1,661.3736 | 0.134807 | -380.828871 | -380.819208 | -380.818264 | -380.865707 | 33.675 | CCC#CC1(CN1)C#N | CCC#CC1(C#N)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 120.155 | 34.4137 | 0.26538 | 2 | 1 |
22,652 | 4.5335 | 0.93052 | 0.77718 | 1.4871 | 83.01 | -0.2042 | -0.0811 | 0.1232 | 1,361.8336 | 0.112369 | -453.925097 | -453.91685 | -453.915906 | -453.958156 | 30.241 | ON=C1CNC(C=O)=C1 | O=CC1=CC(=NO)CN1 | false | CCC1CCC(CC)C1 | N=C1C=CNC1 | 126.115 | 31.3712 | -0.4974 | 4 | 2 |
102,828 | 2.58579 | 1.05245 | 0.81411 | 2.6309 | 72.34 | -0.2511 | -0.0412 | 0.21 | 1,397.9303 | 0.156965 | -460.141899 | -460.132383 | -460.131439 | -460.177124 | 33.858 | OCC(CC=O)C1CO1 | O=CCC(CO)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
97,123 | 2.39862 | 1.43055 | 1.03344 | 2.3875 | 77.7 | -0.2388 | 0.0203 | 0.2591 | 1,204.6431 | 0.160085 | -419.170053 | -419.161152 | -419.160208 | -419.204355 | 31.878 | CN=C1OCC1C1CN1 | CN=C1OCC1C1CN1 | true | CCC1CCC1C1CC1 | N=C1OCC1C1CN1 | 126.159 | 34.5917 | -0.3671 | 3 | 1 |
126,686 | 3.15956 | 1.20707 | 0.95242 | 4.4249 | 75.1 | -0.2062 | -0.03 | 0.1762 | 1,244.1381 | 0.146692 | -435.23231 | -435.223251 | -435.222307 | -435.266812 | 32.273 | CCN(C)C1=CON=N1 | CCN(C)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 127.147 | 33.242 | 0.5257 | 4 | 0 |
73,302 | 3.17087 | 1.54537 | 1.34911 | 1.7805 | 74.32 | -0.2358 | 0.0644 | 0.3002 | 1,015.3348 | 0.159018 | -422.997423 | -422.989548 | -422.988604 | -423.029054 | 32.019 | CC12CC3C1C3(O)CO2 | CC12CC3C1C3(O)CO2 | true | CC12CCC3(C)C(C1)C23 | C1OC2CC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
6,685 | 5.19886 | 0.74816 | 0.7305 | 0.7 | 82.53 | -0.247 | 0.0405 | 0.2874 | 1,616.3096 | 0.150539 | -310.613675 | -310.603803 | -310.602859 | -310.650603 | 34.603 | CC(C)C#CCC#C | C#CCC#CC(C)C | false | CCCCCC(C)C | 106.168 | 36.064 | 1.6691 | 0 | 0 | |
58,817 | 3.21476 | 1.26234 | 1.09478 | 1.9847 | 81.13 | -0.2257 | 0.0656 | 0.2913 | 1,196.8845 | 0.180953 | -387.016484 | -387.007744 | -387.0068 | -387.049704 | 34.41 | CC(C)C12CC1C1OC21 | CC(C)C12CC1C1OC12 | false | CC(C)C12CC1C1CC12 | C1C2C1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
112,234 | 2.08356 | 1.42294 | 0.9372 | 3.9641 | 72.13 | -0.2462 | 0.0228 | 0.269 | 1,221.2348 | 0.122451 | -437.862596 | -437.853381 | -437.852437 | -437.897126 | 33.137 | OCC1NC(=O)C1C#C | C#CC1C(=O)NC1CO | false | CCC1CC(C)C1CC | O=C1CCN1 | 125.127 | 31.3395 | -1.2735 | 2 | 2 |
44,555 | 3.587 | 1.56162 | 1.49589 | 6.2789 | 63.8 | -0.249 | 0.06 | 0.309 | 900.0868 | 0.115562 | -453.940685 | -453.934266 | -453.933321 | -453.971513 | 25.752 | O=C1NC2C3NC3C2O1 | O=C1NC2C3NC3C2O1 | true | CC1CC2C(C1)C1CC21 | O=C1NC2C3NC3C2O1 | 126.115 | 27.9044 | -1.1826 | 3 | 2 |
24,770 | 3.51575 | 1.81046 | 1.19506 | 0.7483 | 72.74 | -0.2318 | -0.0994 | 0.1324 | 930.0069 | 0.092455 | -415.675326 | -415.669151 | -415.668207 | -415.705984 | 23.97 | O=C1C=CC2=NC=CN12 | O=C1C=Cc2nccn21 | false | CC1CCC2CCCC12 | O=C1C=Cc2nccn21 | 120.111 | 31.8875 | 0.5501 | 3 | 0 |
133,242 | 3.31729 | 1.35102 | 0.96577 | 0.9903 | 74.07 | -0.213 | -0.0548 | 0.1582 | 1,128.848 | 0.1133 | -458.102667 | -458.095051 | -458.094107 | -458.134832 | 28.811 | CN1N=CC(F)=CC1=N | Cn1ncc(F)cc1=N | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 127.122 | 29.0207 | 0.03867 | 3 | 1 |
14,517 | 3.45349 | 1.94797 | 1.56315 | 1.0459 | 75.1 | -0.2478 | 0.0913 | 0.3391 | 907.4807 | 0.176805 | -348.94245 | -348.934418 | -348.933474 | -348.974941 | 30.827 | COC1(C)C2CC1C2 | COC1(C)C2CC1C2 | true | CCC1(C)C2CC1C2 | C1C2CC1C2 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
16,578 | 3.15363 | 2.62572 | 2.19534 | 1.1868 | 59.02 | -0.2433 | 0.0858 | 0.3291 | 704.6653 | 0.133704 | -420.875167 | -420.86925 | -420.868306 | -420.904998 | 23.605 | C1OC2COCC1O2 | C1OCC2OCC1O2 | false | C1CC2CCC(C1)C2 | C1OCC2OCC1O2 | 116.116 | 25.432 | -0.2419 | 3 | 0 |
21,743 | 5.6289 | 2.43403 | 1.69925 | 3.3974 | 56.08 | -0.2505 | -0.0131 | 0.2374 | 673.6706 | 0.076166 | -393.595215 | -393.590215 | -393.589271 | -393.624257 | 19.268 | O1C=CN2N=CN=C12 | c1nc2occn2n1 | false | C1CC2CCCC2C1 | c1nc2occn2n1 | 109.088 | 25.253 | 0.3223 | 4 | 0 |
5,079 | 3.21773 | 1.919 | 1.22818 | 0.928 | 75.29 | -0.1877 | 0.0594 | 0.2471 | 994.5622 | 0.153921 | -344.029094 | -344.01999 | -344.019046 | -344.06313 | 32.57 | CC1=CNC(N)=C1C | Cc1c[nH]c(N)c1C | false | CC1CCC(C)C1C | c1cc[nH]c1 | 110.16 | 34.6791 | 1.21374 | 1 | 2 |
189 | 9.39188 | 4.18355 | 2.8943 | 4.4195 | 36.02 | -0.253 | 0.0027 | 0.2556 | 406.9334 | 0.050756 | -341.145624 | -341.141349 | -341.140405 | -341.173218 | 15.099 | O=C1OC=CO1 | O=c1occo1 | false | CC1CCCC1 | O=c1occo1 | 86.046 | 17.244 | 0.2328 | 3 | 0 |
42,113 | 2.09299 | 1.72694 | 1.09523 | 1.3455 | 86.19 | -0.2336 | -0.01 | 0.2236 | 1,159.6403 | 0.184422 | -387.079532 | -387.071152 | -387.070208 | -387.112243 | 32.871 | C1COCC=CC=CC1 | C1=CCCCOCC=C1 | false | C1CCCCCCCC1 | C1=CCCCOCC=C1 | 124.183 | 38.333 | 1.9092 | 1 | 0 |
68,765 | 2.5085 | 1.70049 | 1.20692 | 4.21 | 75.87 | -0.2262 | 0.0296 | 0.2557 | 1,073.0952 | 0.159672 | -419.238973 | -419.230105 | -419.229161 | -419.27204 | 33.611 | CC12CNC(=O)C1(C)N2 | CC12CNC(=O)C1(C)N2 | true | CC1CCC2(C)CC12C | O=C1NCC2NC12 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
75,082 | 2.32408 | 1.82706 | 1.03377 | 4.6213 | 70.99 | -0.2418 | -0.0266 | 0.2152 | 1,080.8071 | 0.114237 | -450.174114 | -450.166084 | -450.16514 | -450.206895 | 29.627 | NC1=NCC(=O)N1C=N | N=CN1C(=O)CN=C1N | false | CCC1C(C)CCC1C | O=C1CN=CN1 | 126.119 | 32.1191 | -1.24963 | 4 | 2 |
105,746 | 2.30409 | 1.33551 | 1.14533 | 3.8762 | 84.97 | -0.3053 | 0.0395 | 0.3448 | 1,231.5897 | 0.195412 | -367.256216 | -367.246674 | -367.24573 | -367.290997 | 35.363 | CCC1(CCCC1)C#N | CCC1(C#N)CCCC1 | false | CCC1(CC)CCCC1 | C1CCCC1 | 123.199 | 36.805 | 2.48038 | 1 | 0 |
40,139 | 2.57254 | 1.55058 | 1.26762 | 1.459 | 82.52 | -0.2372 | 0.0716 | 0.3088 | 1,103.6721 | 0.182865 | -387.051194 | -387.042879 | -387.041935 | -387.08424 | 32.503 | C1CC11CCC11CCO1 | C1CC2(CCC23CC3)O1 | false | C1CC2(C1)CCC21CC1 | C1CC2(CCC23CC3)O1 | 124.183 | 34.201 | 1.7195 | 1 | 0 |
85,124 | 1.87788 | 1.65466 | 1.36768 | 2.2525 | 66.97 | -0.2625 | -0.0485 | 0.214 | 1,050.9897 | 0.121279 | -475.026163 | -475.016919 | -475.015975 | -475.060336 | 32.819 | CC1OC(=N)C1(O)C=O | CC1OC(=N)C1(O)C=O | true | CCC1(C)C(C)CC1C | N=C1CCO1 | 129.115 | 29.2875 | -0.68763 | 4 | 2 |
98,780 | 3.9986 | 0.97425 | 0.96149 | 1.6957 | 71.76 | -0.2442 | -0.0349 | 0.2094 | 1,281.1366 | 0.147168 | -439.044475 | -439.036014 | -439.03507 | -439.078521 | 31.259 | OCC(=O)C1CN2CC12 | O=C(CO)C1CN2CC12 | false | CCC(C)C1CC2CC21 | C1CN2CC12 | 127.143 | 30.9438 | -1.1382 | 3 | 1 |
92,971 | 2.44894 | 1.3613 | 1.11321 | 2.9689 | 81.35 | -0.2082 | -0.0158 | 0.1924 | 1,191.4458 | 0.169301 | -403.164026 | -403.154555 | -403.153611 | -403.198933 | 34.299 | CN1CC=CC1C(C)=O | CC(=O)C1C=CCN1C | false | CC(C)C1CCCC1C | C1=CCNC1 | 125.171 | 36.239 | 0.4456 | 2 | 0 |
96,558 | 2.26186 | 1.61253 | 1.15873 | 2.6542 | 74.8 | -0.2461 | 0.0692 | 0.3153 | 1,140.2635 | 0.183114 | -461.354969 | -461.346116 | -461.345172 | -461.38803 | 34.28 | CC1OCCOCC1O | CC1OCCOCC1O | true | CC1CCCCCC1C | C1COCCOC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
114,297 | 2.3397 | 1.60692 | 1.17055 | 3.6652 | 72.66 | -0.2559 | 0.0111 | 0.267 | 1,084.4385 | 0.135779 | -417.953475 | -417.945081 | -417.944137 | -417.986862 | 30.541 | COC1CN2C(C#N)C12 | COC1CN2C(C#N)C12 | true | CCC1CC2C(CC)C12 | C1CN2CC12 | 124.143 | 30.692 | -0.40862 | 3 | 0 |
11,180 | 3.64127 | 1.57917 | 1.43533 | 2.5975 | 66.15 | -0.2428 | -0.0217 | 0.2212 | 906.4205 | 0.118777 | -362.643539 | -362.636137 | -362.635193 | -362.67547 | 27.761 | O=C1CNC(C1)C#C | C#CC1CC(=O)CN1 | false | CCC1CCC(C)C1 | O=C1CCNC1 | 109.128 | 30.2477 | -0.4494 | 2 | 1 |
77,326 | 2.44272 | 1.45452 | 1.11732 | 3.3483 | 78.31 | -0.2413 | 0.0262 | 0.2675 | 1,138.6339 | 0.147543 | -401.963997 | -401.955054 | -401.95411 | -401.997833 | 32.857 | CN1C(CCC1=O)C#C | C#CC1CCC(=O)N1C | false | CCC1CCC(C)C1C | O=C1CCCN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
60,278 | 3.76618 | 0.77856 | 0.75031 | 2.859 | 81.92 | -0.2369 | 0.0663 | 0.3032 | 1,635.3749 | 0.205515 | -425.434345 | -425.424266 | -425.423322 | -425.470475 | 36.66 | CC(O)CC1CCOC1 | CC(O)CC1CCOC1 | true | CC(C)CC1CCCC1 | C1CCOC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
38,758 | 2.41686 | 2.27872 | 1.85541 | 2.4959 | 72.7 | -0.2508 | 0.0781 | 0.3289 | 857.5774 | 0.163698 | -423.0344 | -423.028213 | -423.027269 | -423.064576 | 26.768 | C1C2COC3CC2C1O3 | C1OC2CC3C1CC3O2 | false | C1CC2CC3CC1CC23 | C1OC2CC3C1CC3O2 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
51,178 | 3.74961 | 1.01737 | 0.91028 | 2.6752 | 79.01 | -0.2389 | -0.0224 | 0.2165 | 1,320.8285 | 0.171328 | -403.145482 | -403.136992 | -403.136047 | -403.179422 | 31.983 | O=CCC12CN1CCC2 | O=CCC12CCCN1C2 | false | CCCC12CCCC1C2 | C1CC2CN2C1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
28,206 | 4.63807 | 1.19498 | 0.96876 | 0.5737 | 80.75 | -0.164 | 0.0603 | 0.2243 | 1,218.5435 | 0.149652 | -401.981405 | -401.973246 | -401.972302 | -402.014178 | 30.609 | CC1=CC2=C(N1)OCC2 | Cc1cc2c([nH]1)OCC2 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)OCC2 | 123.155 | 34.7287 | 1.25802 | 1 | 1 |
83,943 | 2.37654 | 1.74877 | 1.51322 | 3.4728 | 67.65 | -0.2401 | -0.0205 | 0.2195 | 946.6825 | 0.137123 | -458.954782 | -458.947259 | -458.946315 | -458.986529 | 29.35 | OC1C2COCC1C2=O | O=C1C2COCC1C2O | false | CC1C2CCCC1C2C | O=C1C2COCC1C2 | 128.127 | 28.8128 | -0.8074 | 3 | 1 |
6,251 | 4.2752 | 1.33009 | 1.03586 | 3.918 | 62.59 | -0.2671 | -0.0777 | 0.1894 | 1,076.6138 | 0.105545 | -415.904301 | -415.895703 | -415.894758 | -415.939102 | 28.731 | CC(=O)NC(=N)C=O | CC(=O)NC(=N)C=O | true | CCC(C)CC(C)C | 114.104 | 27.6074 | -0.70133 | 3 | 2 | |
130,288 | 3.6344 | 1.62935 | 1.12648 | 3.9314 | 65.2 | -0.2259 | 0.0052 | 0.2311 | 979.3957 | 0.091781 | -452.733622 | -452.727078 | -452.726134 | -452.764388 | 25.833 | NC1=NOC2=C1C=CO2 | Nc1noc2occc12 | false | CC1CCC2CCCC12 | c1cc2cnoc2o1 | 124.099 | 30.6874 | 1.003 | 4 | 1 |
64,330 | 2.4676 | 1.41508 | 1.13381 | 4.265 | 79.1 | -0.2336 | 0.0602 | 0.2937 | 1,176.9928 | 0.184097 | -420.474399 | -420.465218 | -420.464274 | -420.508073 | 35.563 | CC1(C)CCNC(=O)N1 | CC1(C)CCNC(=O)N1 | true | CC1CCCC(C)(C)C1 | O=C1NCCCN1 | 128.175 | 35.2304 | 0.4679 | 1 | 2 |
82,354 | 3.34812 | 1.36112 | 1.13329 | 2.388 | 71.96 | -0.2482 | 0.0139 | 0.2621 | 1,070.4977 | 0.13777 | -417.993528 | -417.985767 | -417.984823 | -418.025874 | 29.83 | OC1C2CN2CC1C#N | N#CC1CN2CC2C1O | false | CCC1CC2CC2C1C | C1CC2CN2C1 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
117,677 | 2.06977 | 1.22263 | 1.0006 | 2.6426 | 85.67 | -0.2336 | 0.0785 | 0.3121 | 1,380.0077 | 0.215147 | -405.523963 | -405.513045 | -405.512101 | -405.560367 | 40.079 | CCOC(C)(C)C1CN1 | CCOC(C)(C)C1CN1 | true | CCCC(C)(C)C1CC1 | C1CN1 | 129.203 | 37.4957 | 0.7733 | 2 | 1 |
80,995 | 2.63081 | 1.56983 | 1.23505 | 4.6383 | 75.31 | -0.2569 | 0.0186 | 0.2755 | 1,077.687 | 0.159402 | -423.057638 | -423.049499 | -423.048555 | -423.089847 | 31.993 | CC1C2CC1(C)OC2=O | CC1C2CC1(C)OC2=O | true | CC1CC2(C)CC1C2C | O=C1OC2CC1C2 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
67,230 | 2.68702 | 2.02257 | 1.49469 | 2.4408 | 64.77 | -0.2299 | -0.0209 | 0.209 | 875.0485 | 0.113091 | -457.720622 | -457.713824 | -457.712879 | -457.751623 | 27.158 | OC12C3CC1C(O3)C2=O | O=C1C2OC3CC2C13O | false | CC1C2CC3CC2C31C | O=C1C2OC3CC2C13 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
17,397 | 4.87983 | 1.64306 | 1.53308 | 2.201 | 63.56 | -0.2467 | 0.0702 | 0.3169 | 850.9163 | 0.130527 | -383.668322 | -383.661592 | -383.660648 | -383.699602 | 25.376 | C1OCC11CC2OC12 | C1OCC12CC1OC12 | false | C1CC2(C1)CC1CC12 | C1OCC12CC1OC12 | 112.128 | 26.53 | 0.1741 | 2 | 0 |
25,134 | 3.71452 | 1.27037 | 0.94662 | 4.8129 | 80.68 | -0.2374 | -0.0858 | 0.1516 | 1,142.2403 | 0.089099 | -415.595536 | -415.588074 | -415.58713 | -415.627906 | 27.858 | N=C1OC=CC(=N1)C#C | C#Cc1ccoc(=N)n1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 120.111 | 30.2927 | 0.13537 | 3 | 1 |
81,671 | 3.56138 | 1.3336 | 1.24923 | 3.7581 | 71.3 | -0.2272 | 0.0051 | 0.2323 | 1,061.3053 | 0.149112 | -439.089323 | -439.081858 | -439.080914 | -439.121066 | 29.556 | CC1C2CN1CC(=O)O2 | CC1C2CN1CC(=O)O2 | true | CC1CC2CC(C1)C2C | O=C1CN2CC(C2)O1 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
65,504 | 3.03044 | 1.36093 | 1.16499 | 1.4373 | 81.54 | -0.2543 | 0.0885 | 0.3428 | 1,144.1998 | 0.182125 | -387.037746 | -387.029266 | -387.028321 | -387.070538 | 33.406 | CC1(CC2CC12)C1CO1 | CC1(C2CO2)CC2CC21 | false | CC1(C2CC2)CC2CC21 | C1OC1C1CC2CC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
132,560 | 3.05496 | 1.37496 | 0.95377 | 0.0031 | 72.15 | -0.2249 | -0.0256 | 0.1993 | 1,142.7841 | 0.112502 | -461.989316 | -461.981452 | -461.980508 | -462.022391 | 29.367 | CC1=NC(O)=CC=C1F | Cc1nc(O)ccc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
30,111 | 3.9923 | 1.15362 | 1.0079 | 1.994 | 72.44 | -0.24 | -0.0119 | 0.2281 | 1,174.7287 | 0.124804 | -437.895566 | -437.887774 | -437.88683 | -437.928665 | 28.411 | CC1OC1C1=CN=CO1 | CC1OC1c1cnco1 | false | CC1CC1C1CCCC1 | c1ncc(C2CO2)o1 | 125.127 | 29.791 | 1.1344 | 3 | 0 |
106,494 | 2.34875 | 1.53893 | 1.21873 | 1.1868 | 84.87 | -0.2577 | 0.0766 | 0.3343 | 1,159.9345 | 0.20696 | -388.288948 | -388.280064 | -388.27912 | -388.32223 | 35.279 | CCC12CC(C1)CC2O | CCC12CC(CC1O)C2 | false | CCC12CC(CC1C)C2 | C1CC2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
128,155 | 2.17883 | 1.59598 | 0.96503 | 3.9698 | 72.2 | -0.1993 | 0.0115 | 0.2108 | 1,206.2336 | 0.136679 | -451.296183 | -451.287126 | -451.286182 | -451.330702 | 31.865 | CNC1=C(NN=N1)OC | CNc1nn[nH]c1OC | false | CCC1CCCC1CC | c1c[nH]nn1 | 128.135 | 32.4814 | -0.145 | 4 | 2 |
12,544 | 3.23768 | 1.78512 | 1.22466 | 1.2088 | 76.98 | -0.2408 | 0.0222 | 0.263 | 1,026.2031 | 0.178242 | -349.008063 | -349.000054 | -348.99911 | -349.040488 | 30.487 | CC1COCC=CC1 | CC1CC=CCOC1 | false | CC1CCCCCC1 | C1=CCOCCC1 | 112.172 | 33.74 | 1.599 | 1 | 0 |
84,060 | 3.63663 | 1.21946 | 1.01582 | 3.3053 | 69.24 | -0.2774 | -0.0706 | 0.2067 | 1,113.2979 | 0.101596 | -436.676631 | -436.669268 | -436.668324 | -436.708703 | 27.724 | OC1C=C(C#N)C2OC12 | N#CC1=CC(O)C2OC12 | false | CCC1CC(C)C2CC12 | C1=CC2OC2C1 | 123.111 | 28.3638 | -0.42172 | 3 | 1 |
114,553 | 2.53629 | 1.48866 | 1.15212 | 0.9056 | 85.96 | -0.245 | 0.0894 | 0.3344 | 1,187.6711 | 0.206578 | -388.281721 | -388.272889 | -388.271945 | -388.3148 | 34.807 | COC1CC2CC1(C)C2 | COC1CC2CC1(C)C2 | true | CCC1CC2CC1(C)C2 | C1CC2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
85,577 | 2.84897 | 1.44899 | 1.09227 | 2.7662 | 65.19 | -0.2598 | -0.0454 | 0.2143 | 1,083.2327 | 0.124602 | -475.084811 | -475.076564 | -475.075619 | -475.118375 | 30.116 | CC1NC(=O)OCC1=O | CC1NC(=O)OCC1=O | true | CC1CCC(C)C(C)C1 | O=C1CNC(=O)OC1 | 129.115 | 28.9527 | -0.3162 | 3 | 1 |
44,203 | 3.86125 | 1.17436 | 1.12342 | 2.995 | 73.83 | -0.2362 | -0.0123 | 0.2239 | 1,124.0002 | 0.13545 | -421.791447 | -421.783809 | -421.782865 | -421.824043 | 29.153 | O=C1CC2C1C21CCO1 | O=C1CC2C1C21CCO1 | true | CC1CC2C1C21CCC1 | O=C1CC2C1C21CCO1 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
114,658 | 3.14591 | 1.08009 | 0.98944 | 0.098 | 92.53 | -0.2783 | 0.0932 | 0.3715 | 1,384.4082 | 0.230888 | -352.356782 | -352.347758 | -352.346814 | -352.390133 | 36.061 | CCC1CC2CC1C2C | CCC1CC2CC1C2C | true | CCC1CC2CC1C2C | C1CC2CC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
115,195 | 4.6676 | 0.98541 | 0.84725 | 4.8896 | 72.34 | -0.266 | -0.0512 | 0.2148 | 1,326.196 | 0.135863 | -458.988679 | -458.980246 | -458.979301 | -459.022261 | 30.512 | COC1COC(=O)C=C1 | COC1C=CC(=O)OC1 | false | CCC1CCC(C)CC1 | O=C1C=CCCO1 | 128.127 | 30.896 | 0.1144 | 3 | 0 |
6,253 | 3.91387 | 1.42406 | 1.04566 | 2.0844 | 59.74 | -0.2433 | -0.0945 | 0.1488 | 1,032.4329 | 0.095463 | -431.968421 | -431.960526 | -431.959582 | -432.001051 | 28.041 | NC(=N)NC(=O)C=O | N=C(N)NC(=O)C=O | false | CCC(C)CC(C)C | 115.092 | 26.1208 | -1.80503 | 3 | 3 | |
30,316 | 3.00299 | 1.64269 | 1.12734 | 1.8563 | 74.26 | -0.2188 | 0.0027 | 0.2215 | 1,059.1677 | 0.138812 | -418.02418 | -418.01671 | -418.015766 | -418.056371 | 28.386 | CC1NCC2=C1OC=N2 | CC1NCc2ncoc21 | false | CC1CCC2CCCC12 | c1nc2c(o1)CNC2 | 124.143 | 31.7577 | 0.8388 | 3 | 1 |
113,586 | 2.61435 | 1.24572 | 1.08188 | 0.4069 | 78.92 | -0.2376 | 0.0815 | 0.3191 | 1,231.1452 | 0.182659 | -424.200219 | -424.191213 | -424.190269 | -424.234556 | 33.335 | COC1CC11CCOC1 | COC1CC12CCOC2 | false | CCC1CC12CCCC2 | C1CC2(CC2)CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
37,300 | 2.69154 | 2.0646 | 2.05021 | 1.7274 | 73.19 | -0.2274 | -0.0004 | 0.227 | 814.6078 | 0.13888 | -384.667088 | -384.661113 | -384.660169 | -384.696835 | 26.509 | O1C2C1C1C=CC2C=C1 | C1=CC2C=CC1C1OC21 | false | C1CC2CCC1C1CC21 | C1=CC2C=CC1C1OC21 | 120.151 | 33.921 | 1.1258 | 1 | 0 |
89,523 | 2.25372 | 1.73373 | 1.28796 | 1.2153 | 77.17 | -0.2462 | 0.0672 | 0.3134 | 1,078.2002 | 0.1831 | -424.221569 | -424.213021 | -424.212077 | -424.254473 | 33.677 | CC1CC2(O)COCC12 | CC1CC2(O)COCC12 | true | CC1CC2(C)CCCC12 | C1CC2COCC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
60,641 | 2.55128 | 1.32483 | 1.05208 | 6.0603 | 74.65 | -0.2467 | 0.0288 | 0.2755 | 1,206.1259 | 0.171767 | -440.310822 | -440.301929 | -440.300985 | -440.344844 | 33.046 | CC(C1CC[NH2+]1)C([O-])=O | CC(C(=O)[O-])C1CC[NH2+]1 | false | CC(C)C(C)C1CCC1 | C1C[NH2+]C1 | 129.159 | 29.3684 | -2.2919 | 2 | 1 |
88,691 | 3.17769 | 0.95159 | 0.87335 | 2.5343 | 87.98 | -0.217 | 0.0727 | 0.2897 | 1,477.7124 | 0.204213 | -384.418104 | -384.407885 | -384.40694 | -384.453567 | 38.186 | CN1CC1C1NC1(C)C | CN1CC1C1NC1(C)C | true | CC1CC1C1CC1(C)C | C1NC1C1CN1 | 126.203 | 37.4207 | 0.0508 | 2 | 1 |
110,846 | 2.56428 | 1.36616 | 1.17224 | 0.6771 | 84.95 | -0.2098 | 0.0285 | 0.2384 | 1,189.7167 | 0.182284 | -387.082749 | -387.073819 | -387.072875 | -387.116294 | 33.914 | COC1C2CC(C)=CC12 | COC1C2C=C(C)CC21 | false | CCC1C2CC(C)CC12 | C1=CC2CC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
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