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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7,457 | 2.81139 | 1.34244 | 1.13986 | 1.477 | 81.16 | -0.2591 | 0.067 | 0.3261 | 1,222.0303 | 0.220836 | -351.419634 | -351.408941 | -351.407996 | -351.454454 | 39.778 | CC(C)C(O)C(C)C | CC(C)C(O)C(C)C | true | CC(C)C(C)C(C)C | 116.204 | 35.6828 | 1.6593 | 1 | 1 | |
91,738 | 3.17395 | 1.338 | 1.25667 | 1.9766 | 76.34 | -0.2463 | 0.0767 | 0.3231 | 1,107.9349 | 0.185242 | -424.244653 | -424.236803 | -424.235859 | -424.276736 | 32.054 | CC1CC2OC1CC2O | CC1CC2OC1CC2O | true | CC1CC2CC1CC2C | C1CC2CCC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
105,989 | 2.61828 | 1.55303 | 1.18615 | 0.2701 | 86.21 | -0.2122 | 0.0874 | 0.2996 | 1,146.7202 | 0.181084 | -349.857048 | -349.848375 | -349.847431 | -349.890182 | 33.83 | CCC12C3C4C3C1(C)C24 | CCC12C3C4C3C1(C)C42 | false | CCC12C3C4C3C1(C)C42 | C12C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
128,026 | 5.04559 | 0.95307 | 0.80563 | 3.863 | 74.88 | -0.2402 | -0.0223 | 0.2179 | 1,369.4205 | 0.113391 | -450.124825 | -450.116662 | -450.115717 | -450.158468 | 28.649 | CN=CNC1=NC=NO1 | CN=CNc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 126.119 | 32.3367 | 0.1396 | 4 | 1 |
74,005 | 2.40986 | 1.54253 | 1.15925 | 0.2621 | 93.69 | -0.2106 | 0.0284 | 0.2389 | 1,196.911 | 0.205992 | -351.156631 | -351.147581 | -351.146637 | -351.189735 | 35.719 | CC1=C2CCC2(C)CC1 | CC1=C2CCC2(C)CC1 | true | CC1CCC2(C)CCC12 | C1=C2CCC2CC1 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
54,440 | 3.51487 | 1.21017 | 1.0411 | 3.41 | 70.25 | -0.2572 | -0.0453 | 0.2119 | 1,145.5462 | 0.122296 | -437.8865 | -437.878117 | -437.877173 | -437.919942 | 30.745 | CC(=O)C12CN1C(=O)C2 | CC(=O)C12CC(=O)N1C2 | false | CC1CC2(C(C)C)CC12 | O=C1CC2CN12 | 125.127 | 29.742 | -0.4399 | 2 | 0 |
112,870 | 3.25342 | 1.10649 | 0.88321 | 5.1868 | 76.06 | -0.2497 | 0.0229 | 0.2727 | 1,336.6997 | 0.172431 | -440.342438 | -440.333546 | -440.332602 | -440.376123 | 33.723 | CC1CC(CO)C(=O)N1 | CC1CC(CO)C(=O)N1 | true | CCC1CC(C)CC1C | O=C1CCCN1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
113,534 | 3.91436 | 0.96917 | 0.86707 | 3.446 | 62.56 | -0.2808 | -0.022 | 0.2588 | 1,294.163 | 0.111257 | -494.885172 | -494.876873 | -494.875929 | -494.918835 | 29.561 | OCC1OC11COC1=O | O=C1OCC12OC2CO | false | CCC1CC12CCC2C | O=C1OCC12CO2 | 130.099 | 25.6488 | -1.3269 | 4 | 1 |
9,913 | 4.49236 | 0.97294 | 0.92119 | 0.8418 | 79.87 | -0.2491 | 0.0853 | 0.3344 | 1,390.4564 | 0.198321 | -350.193179 | -350.183444 | -350.1825 | -350.228029 | 35.223 | CCOCC1(C)CC1 | CCOCC1(C)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 114.188 | 33.834 | 1.823 | 1 | 0 |
35,936 | 2.3159 | 1.52359 | 1.29078 | 3.3812 | 76.74 | -0.2521 | 0.0011 | 0.2533 | 1,070.1772 | 0.149092 | -401.960346 | -401.952171 | -401.951227 | -401.99326 | 30.81 | N#CC1CC=CCCO1 | N#CC1CC=CCCO1 | true | CCC1CCCCCC1 | C1=CCCOCC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
59,655 | 2.23964 | 1.26603 | 1.01224 | 1.3454 | 88.83 | -0.2507 | 0.0739 | 0.3246 | 1,350.1784 | 0.226808 | -389.496104 | -389.485445 | -389.484501 | -389.530927 | 41.088 | CC(C)C1CCC1(C)O | CC(C)C1CCC1(C)O | true | CC(C)C1CCC1(C)C | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
22,714 | 4.58678 | 0.96618 | 0.87899 | 2.6654 | 73.8 | -0.2566 | -0.0266 | 0.23 | 1,256.4287 | 0.100604 | -432.782209 | -432.774354 | -432.77341 | -432.814824 | 29.293 | ON=C1CC2(NC12)C#N | N#CC12CC(=NO)C1N2 | false | CCC1CC2(CC)CC12 | N=C1CC2NC12 | 123.115 | 29.1062 | -0.54552 | 4 | 2 |
129,084 | 3.14099 | 1.53538 | 1.14829 | 2.8476 | 66.6 | -0.2864 | -0.112 | 0.1744 | 988.5749 | 0.076991 | -468.76683 | -468.759569 | -468.758625 | -468.799309 | 26.117 | N=C1C=NOC(=O)C=N1 | N=c1cnoc(=O)cn1 | false | CC1CCCC(C)CC1 | N=c1cnoc(=O)cn1 | 125.087 | 26.4227 | -1.09073 | 5 | 1 |
29,792 | 2.49446 | 1.53918 | 0.96083 | 1.9247 | 68.51 | -0.1718 | 0.0455 | 0.2172 | 1,162.3343 | 0.122819 | -475.03374 | -475.024219 | -475.023275 | -475.067775 | 34.45 | CN1C=C(O)C(O)=C1O | Cn1cc(O)c(O)c1O | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 129.115 | 30.4074 | 0.1419 | 4 | 3 |
65,916 | 2.8256 | 1.26841 | 1.10409 | 1.5469 | 84.97 | -0.2411 | 0.0826 | 0.3237 | 1,236.7841 | 0.206016 | -388.26756 | -388.258421 | -388.257477 | -388.301528 | 34.929 | CC1(CCC1)C1CCO1 | CC1(C2CCO2)CCC1 | false | CC1(C2CCC2)CCC1 | C1CC(C2CCO2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
74,280 | 2.42221 | 1.33244 | 1.07845 | 1.2304 | 89.02 | -0.2349 | 0.0265 | 0.2614 | 1,274.8553 | 0.20502 | -388.312393 | -388.302751 | -388.301807 | -388.346039 | 37.386 | CC1=CC(C)(C)COC1 | CC1=CC(C)(C)COC1 | true | CC1CCCC(C)(C)C1 | C1=CCOCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
25,304 | 3.26256 | 1.39094 | 0.97518 | 0.8979 | 72.21 | -0.2326 | -0.102 | 0.1306 | 1,116.1701 | 0.101331 | -436.742131 | -436.73456 | -436.733616 | -436.774961 | 27.406 | O=CC(=O)N1C=CC=C1 | O=CC(=O)n1cccc1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 123.111 | 31.1225 | 0.3272 | 3 | 0 |
51,685 | 4.13861 | 0.98686 | 0.92047 | 0.9646 | 70.89 | -0.2627 | 0.0086 | 0.2713 | 1,271.5813 | 0.137333 | -455.190239 | -455.181838 | -455.180894 | -455.224649 | 30.273 | N=C1CC(CO1)NC=O | N=C1CC(NC=O)CO1 | false | CCCC1CCC(C)C1 | N=C1CCCO1 | 128.131 | 31.2834 | -0.50143 | 3 | 2 |
75,575 | 2.25118 | 1.45073 | 1.0828 | 0.2287 | 93.54 | -0.2201 | 0.0249 | 0.245 | 1,251.1965 | 0.207442 | -351.169491 | -351.160509 | -351.159565 | -351.203103 | 35.311 | CC1=CCCCC=CC1 | CC1=CCCCC=CC1 | true | CC1CCCCCCC1 | C1=CCCCC=CC1 | 122.211 | 41.365 | 3.0629 | 0 | 0 |
49,794 | 2.4508 | 1.57948 | 1.03224 | 3.362 | 72.76 | -0.2505 | -0.0267 | 0.2238 | 1,116.807 | 0.124054 | -437.905029 | -437.896784 | -437.89584 | -437.939535 | 29.419 | N=C1OCC=CC1C=O | N=C1OCC=CC1C=O | true | CCC1CCCCC1C | N=C1CC=CCO1 | 125.127 | 32.3727 | 0.36517 | 3 | 1 |
119,289 | 2.40886 | 1.1983 | 0.95005 | 3.4412 | 80.09 | -0.2737 | 0.0188 | 0.2925 | 1,336.566 | 0.169686 | -403.149494 | -403.139877 | -403.138933 | -403.184419 | 34.836 | CCOC1(CCC1)C#N | CCOC1(C#N)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 125.171 | 33.821 | 1.46918 | 2 | 0 |
17,066 | 3.99201 | 1.54767 | 1.31703 | 2.1711 | 61.59 | -0.2373 | 0.0582 | 0.2955 | 954.6529 | 0.12876 | -420.778479 | -420.770784 | -420.76984 | -420.810674 | 28.263 | COC1C2OC1C2O | COC1C2OC1C2O | true | CCC1C2CC1C2C | C1C2CC1O2 | 116.116 | 25.4648 | -0.8567 | 3 | 1 |
123,577 | 3.96853 | 1.62268 | 1.25704 | 1.0815 | 74.17 | -0.2139 | 0.0192 | 0.2331 | 960.4199 | 0.128769 | -396.916825 | -396.910489 | -396.909545 | -396.947299 | 26.015 | C1C2CC3=NNC=C3N12 | c1[nH]nc2c1N1CC1C2 | false | C1CC2CC3CC3C2C1 | c1[nH]nc2c1N1CC1C2 | 121.143 | 33.4257 | 0.1544 | 2 | 1 |
82,412 | 2.45284 | 1.8426 | 1.21309 | 4.6381 | 67.97 | -0.2676 | 0.0119 | 0.2795 | 1,022.8526 | 0.136174 | -458.985824 | -458.977912 | -458.976968 | -459.018586 | 29.592 | CC1C2OC2COC1=O | CC1C(=O)OCC2OC21 | false | CC1CCC2CC2C1C | O=C1CC2OC2CO1 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
128,694 | 2.64905 | 1.63235 | 1.01645 | 4.5493 | 78.93 | -0.1961 | -0.014 | 0.1822 | 1,123.5033 | 0.126233 | -434.068241 | -434.060225 | -434.059281 | -434.100824 | 30.048 | COC1=NNC=CC1=N | COc1n[nH]ccc1=N | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 125.131 | 30.9944 | -0.10223 | 3 | 2 |
67,341 | 2.80324 | 1.95458 | 1.34913 | 2.9821 | 76.01 | -0.2396 | -0.0231 | 0.2165 | 959.1864 | 0.14852 | -401.908175 | -401.900807 | -401.899863 | -401.939871 | 29.3 | CC12C3CN1C3CC2=O | CC12C(=O)CC3C1CN32 | false | CC1CC2C3CC2C13C | O=C1CC2C3CN2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
64,574 | 2.65502 | 1.51246 | 1.25611 | 3.9936 | 67.56 | -0.2433 | -0.0573 | 0.186 | 1,015.9511 | 0.110809 | -457.754955 | -457.746975 | -457.746031 | -457.787591 | 29.759 | OC1(C=O)C2CC2C1=O | O=CC1(O)C(=O)C2CC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2CC12 | 126.111 | 27.6178 | -0.8648 | 3 | 1 |
110,103 | 1.71605 | 1.34852 | 0.95418 | 1.3908 | 86.91 | -0.216 | 0.0721 | 0.2881 | 1,410.0091 | 0.214442 | -405.520912 | -405.509608 | -405.508664 | -405.557295 | 41.217 | CCN1C(CO)C1(C)C | CCN1C(CO)C1(C)C | true | CCC1C(CC)C1(C)C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
115,163 | 2.47853 | 1.3405 | 1.06159 | 0.9361 | 71.17 | -0.259 | -0.0387 | 0.2203 | 1,196.6087 | 0.157966 | -460.182956 | -460.173862 | -460.172918 | -460.216973 | 33.61 | CCC1OCC(=O)C1O | CCC1OCC(=O)C1O | true | CCC1CCC(C)C1C | O=C1CCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
63,666 | 3.38701 | 0.90382 | 0.87152 | 3.1966 | 80.22 | -0.2642 | 0.0118 | 0.276 | 1,435.0911 | 0.168457 | -403.140542 | -403.130535 | -403.129591 | -403.175998 | 36.247 | CC1(C)CC1OCC#N | CC1(C)CC1OCC#N | true | CCCCC1CC1(C)C | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
88,058 | 2.23332 | 1.34682 | 1.03079 | 2.0554 | 80.88 | -0.2417 | -0.0284 | 0.2134 | 1,243.5498 | 0.169576 | -403.125568 | -403.116289 | -403.115345 | -403.160503 | 33.955 | CC1NC11CCC1C=O | CC1NC12CCC2C=O | false | CCC1CCC12CC2C | C1CC2(C1)CN2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
1,053 | 7.9364 | 2.20291 | 1.74328 | 0.2234 | 51.5 | -0.2226 | 0.0234 | 0.246 | 681.0569 | 0.091378 | -360.53692 | -360.530866 | -360.529922 | -360.566989 | 21.224 | COC1=NC=CO1 | COc1ncco1 | false | CCC1CCCC1 | c1cocn1 | 99.089 | 23.055 | 0.6832 | 3 | 0 |
28,722 | 5.58519 | 0.93514 | 0.80505 | 6.5856 | 77.02 | -0.1994 | 0.0004 | 0.1998 | 1,368.7567 | 0.125035 | -434.13251 | -434.123751 | -434.122807 | -434.166912 | 30.995 | CC1=NC=C(NC=O)N1 | Cc1ncc(NC=O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 125.131 | 33.0114 | 0.28642 | 2 | 2 |
3,984 | 6.13298 | 0.79579 | 0.7401 | 2.2509 | 69.61 | -0.2463 | -0.0258 | 0.2205 | 1,466.419 | 0.138576 | -400.973076 | -400.963491 | -400.962547 | -401.008934 | 32.368 | CC(CCC=O)=NO | CC(CCC=O)=NO | true | CCCCC(C)CC | 115.132 | 30.1935 | 0.8156 | 3 | 1 | |
44,271 | 3.23042 | 1.52021 | 1.2272 | 2.6103 | 57.82 | -0.2654 | -0.0661 | 0.1994 | 959.7963 | 0.089303 | -493.722563 | -493.71563 | -493.714685 | -493.754526 | 25.356 | O=C1OC2C1OCC2=O | O=C1COC2C(=O)OC12 | false | CC1CC2C(C)CCC12 | O=C1COC2C(=O)OC12 | 128.083 | 24.627 | -1.1203 | 4 | 0 |
79,515 | 3.18892 | 1.62197 | 1.28151 | 2.4341 | 72.37 | -0.2368 | -0.0221 | 0.2147 | 985.8085 | 0.137645 | -421.799636 | -421.792679 | -421.791735 | -421.83103 | 27.842 | OC1C2C3CC2C3C1=O | O=C1C(O)C2C3CC2C13 | false | CC1C(C)C2C3CC2C13 | O=C1CC2C3CC2C13 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
24,909 | 4.95925 | 1.34946 | 1.06781 | 3.7277 | 68.99 | -0.2064 | 0.0049 | 0.2114 | 1,037.2067 | 0.104015 | -432.898393 | -432.891741 | -432.890797 | -432.929487 | 25.938 | N=C1CC2=C(NC=N2)O1 | N=C1Cc2nc[nH]c2O1 | false | CC1CC2CCCC2C1 | N=C1Cc2nc[nH]c2O1 | 123.115 | 30.6464 | 0.32187 | 3 | 2 |
20,482 | 3.7323 | 2.00262 | 1.31886 | 3.3544 | 56.63 | -0.227 | -0.0914 | 0.1356 | 814.5421 | 0.059975 | -450.577972 | -450.571292 | -450.570348 | -450.609478 | 22.5 | C1OC2=C(O1)N=NO2 | C1Oc2nnoc2O1 | false | C1CC2CCCC2C1 | C1Oc2nnoc2O1 | 114.06 | 20.421 | -0.2017 | 5 | 0 |
76,381 | 2.49122 | 1.19565 | 1.14335 | 5.4338 | 72.27 | -0.2426 | 0.0265 | 0.2691 | 1,198.5324 | 0.15977 | -456.366458 | -456.356941 | -456.355997 | -456.400446 | 35.691 | CC1C([NH3+])C1(N)C([O-])=O | CC1C([NH3+])C1(N)C(=O)[O-] | false | CC(C)C1(C)C(C)C1C | C1CC1 | 130.147 | 27.7655 | -3.306 | 3 | 2 |
62,536 | 2.70472 | 1.30465 | 1.08906 | 1.237 | 75.52 | -0.2379 | -0.0328 | 0.2051 | 1,150.4359 | 0.131779 | -421.796178 | -421.786603 | -421.785658 | -421.830505 | 35.282 | CC1(O)C(CC1=O)C#C | C#CC1CC(=O)C1(C)O | false | CCC1CC(C)C1(C)C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
84,862 | 2.56486 | 1.66867 | 1.07561 | 3.2479 | 81.98 | -0.2182 | -0.0282 | 0.19 | 1,117.8433 | 0.148916 | -401.987308 | -401.978875 | -401.977931 | -402.02092 | 31.2 | CN1C=CCC=CC1=O | CN1C=CCC=CC1=O | true | CC1CCCCCC1C | O=C1C=CCC=CN1 | 123.155 | 35.667 | 0.9184 | 1 | 0 |
81,789 | 2.1323 | 1.92752 | 1.22645 | 2.8813 | 71.74 | -0.2345 | 0.0651 | 0.2996 | 1,047.2022 | 0.146584 | -439.014952 | -439.006527 | -439.005583 | -439.047686 | 32.379 | CC12NC1C(O)C21CO1 | CC12NC1C(O)C21CO1 | true | CC1C2CC2(C)C12CC2 | C1OC12CC1NC12 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
61,105 | 2.45141 | 1.24649 | 1.03251 | 6.6505 | 72.4 | -0.2862 | -0.018 | 0.2682 | 1,165.2566 | 0.09875 | -395.698317 | -395.688818 | -395.687874 | -395.732738 | 33.542 | NC(CC#N)(C#C)C#N | C#CC(N)(C#N)CC#N | false | CCCC(C)(CC)CC | 119.127 | 31.5944 | -0.24564 | 3 | 1 | |
43,173 | 2.20458 | 1.78152 | 1.73951 | 2.7735 | 73.96 | -0.2079 | -0.0106 | 0.1973 | 948.4965 | 0.16387 | -419.213965 | -419.206707 | -419.205763 | -419.24541 | 29.397 | O=C1C2CCNC1CN2 | O=C1C2CCNC1CN2 | true | CC1C2CCCC1CC2 | O=C1C2CCNC1CN2 | 126.159 | 33.2054 | -1.1108 | 3 | 2 |
126,383 | 2.76858 | 1.48169 | 0.97658 | 1.3553 | 75.41 | -0.2584 | -0.086 | 0.1724 | 1,166.477 | 0.123976 | -434.051266 | -434.043033 | -434.042089 | -434.084778 | 29.933 | CCC1=NC=NOC1=N | CCc1ncnoc1=N | false | CCC1CCCCC1C | N=c1cncno1 | 125.131 | 29.5307 | 0.11147 | 4 | 1 |
130,242 | 3.26962 | 1.48989 | 1.02417 | 2.1096 | 65.67 | -0.2383 | -0.0609 | 0.1773 | 1,057.8027 | 0.090253 | -486.079788 | -486.072106 | -486.071162 | -486.112098 | 28.864 | NC1=NOC(=N)NC1=O | N=c1[nH]c(=O)c(N)no1 | false | CC1CCC(C)C(C)C1 | N=c1[nH]c(=O)cno1 | 128.091 | 27.3908 | -1.57543 | 5 | 3 |
49,591 | 2.85514 | 1.4472 | 1.16242 | 3.0907 | 78.37 | -0.24 | -0.0152 | 0.2248 | 1,093.4126 | 0.160644 | -385.875445 | -385.867902 | -385.866958 | -385.90774 | 30.01 | O=CC1C2CC2C2CC12 | O=CC1C2CC2C2CC12 | true | CCC1C2CC2C2CC12 | C1C2CC2C2CC12 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
98,569 | 4.13121 | 1.02168 | 0.83445 | 1.5328 | 76.36 | -0.2204 | -0.0241 | 0.1963 | 1,378.4626 | 0.149686 | -435.318187 | -435.30919 | -435.308245 | -435.352605 | 31.857 | CNC(=O)C1=NCCN1 | CNC(=O)C1=NCCN1 | true | CCC(C)C1CCCC1 | C1=NCCN1 | 127.147 | 34.3714 | -1.2659 | 3 | 2 |
107,988 | 2.86087 | 1.457 | 1.28849 | 1.9133 | 81.4 | -0.222 | 0.0801 | 0.3021 | 1,106.2942 | 0.183509 | -387.048825 | -387.040815 | -387.039871 | -387.081378 | 31.796 | CCC12OC3C1CCC23 | CCC12OC3C1CCC32 | false | CCC12CC3C1CCC32 | C1CC2C3OC2C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
19,726 | 3.95823 | 2.36768 | 2.18996 | 1.1993 | 61.73 | -0.246 | 0.0862 | 0.3322 | 691.9173 | 0.13383 | -383.71879 | -383.713344 | -383.7124 | -383.748006 | 23.044 | C1OC2CC1C1OC21 | C1OC2CC1C1OC21 | true | C1CC2CC1C1CC21 | C1OC2CC1C1OC21 | 112.128 | 26.508 | 0.1725 | 2 | 0 |
96,510 | 2.36221 | 1.57713 | 1.09048 | 3.3037 | 71.63 | -0.244 | -0.0306 | 0.2134 | 1,139.4166 | 0.159488 | -460.16931 | -460.160531 | -460.159586 | -460.203096 | 32.153 | CC1COCOCC1=O | CC1COCOCC1=O | true | CC1CCCCCC1C | O=C1CCOCOC1 | 130.143 | 30.942 | 0.1959 | 3 | 0 |
57,948 | 3.22685 | 1.01048 | 0.78318 | 2.2382 | 81.64 | -0.2372 | 0.0138 | 0.251 | 1,476.1129 | 0.169888 | -436.514543 | -436.50378 | -436.502835 | -436.551525 | 37.11 | CN(C)C(=O)NC(C)=N | CC(=N)NC(=O)N(C)C | false | CC(C)CC(C)C(C)C | 129.163 | 35.6194 | 0.25477 | 2 | 2 | |
33,015 | 5.03491 | 0.90019 | 0.77106 | 3.4465 | 81.79 | -0.2476 | -0.0176 | 0.23 | 1,457.6374 | 0.149146 | -401.994812 | -401.986436 | -401.985492 | -402.029185 | 30.059 | COCC1=CC=NC=C1 | COCc1ccncc1 | false | CCCC1CCCCC1 | c1ccncc1 | 123.155 | 34.95 | 1.228 | 2 | 0 |
19,670 | 4.90906 | 1.83274 | 1.7135 | 1.7583 | 69.88 | -0.2297 | 0.0272 | 0.2569 | 788.6831 | 0.119425 | -325.406282 | -325.399984 | -325.39904 | -325.436457 | 25.331 | C#CC1C2C3CN1C23 | C#CC1C2C3CN1C32 | false | CCC1C2CC3C1C23 | C1C2C3CN1C23 | 105.14 | 30.095 | -0.068 | 1 | 0 |
52,689 | 2.96104 | 0.88036 | 0.71018 | 1.8237 | 87.74 | -0.2369 | 0.0551 | 0.292 | 1,640.7986 | 0.180628 | -387.054804 | -387.0443 | -387.043356 | -387.092648 | 36.303 | CC#CC(C)C1CCO1 | CC#CC(C)C1CCO1 | true | CCCC(C)C1CCC1 | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
1,878 | 5.8367 | 2.25619 | 1.73848 | 2.9586 | 50.43 | -0.2728 | 0.0037 | 0.2765 | 698.5175 | 0.101746 | -381.635881 | -381.629515 | -381.628571 | -381.666299 | 22.667 | CC1OCC(=O)O1 | CC1OCC(=O)O1 | true | CC1CCC(C)C1 | O=C1COCO1 | 102.089 | 21.506 | -0.0942 | 3 | 0 |
73,701 | 2.72693 | 1.91903 | 1.32826 | 0.9953 | 74.49 | -0.2382 | 0.074 | 0.3122 | 981.8984 | 0.160333 | -422.961188 | -422.953912 | -422.952968 | -422.992448 | 29.658 | CC12COCC3C1OC23 | CC12COCC3C1OC32 | false | CC12CCCC3C1CC32 | C1OCC2C3OC2C13 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
111,867 | 2.37999 | 1.50287 | 1.17051 | 3.3528 | 70.35 | -0.2392 | 0.0637 | 0.3029 | 1,108.5945 | 0.159292 | -460.131853 | -460.123161 | -460.122217 | -460.165529 | 32.916 | OCC1C2OCCC12O | OCC1C2OCCC12O | true | CCC1C2CCCC12C | C1CC2CC2O1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
92,058 | 2.86409 | 1.53221 | 1.08764 | 3.7236 | 76.41 | -0.2172 | 0.0332 | 0.2504 | 1,122.4644 | 0.161313 | -419.227032 | -419.218873 | -419.217929 | -419.259632 | 32.028 | CC1NC2CC2NC1=O | CC1NC2CC2NC1=O | true | CC1CC2CC2CC1C | O=C1CNC2CC2N1 | 126.159 | 32.9334 | -0.7648 | 2 | 2 |
130,405 | 3.03603 | 1.33527 | 0.95128 | 5.8435 | 67.96 | -0.1925 | 0.0273 | 0.2198 | 1,175.832 | 0.126044 | -471.209154 | -471.200398 | -471.199454 | -471.242409 | 32.363 | [NH3+]CC1=C([O-])C(O)=NN1 | [NH3+]Cc1[nH]nc(O)c1[O-] | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 129.119 | 26.2906 | -2.0692 | 3 | 3 |
132,975 | 3.28241 | 1.42093 | 0.99788 | 7.5185 | 67.68 | -0.2418 | -0.0307 | 0.211 | 1,092.0716 | 0.101371 | -478.029557 | -478.021823 | -478.020879 | -478.062604 | 27.725 | CN1C=CC(=O)N=C1F | Cn1ccc(=O)nc1F | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 128.106 | 29.436 | -0.0806 | 3 | 0 |
55,506 | 3.59011 | 0.9895 | 0.77977 | 3.0036 | 68.89 | -0.2538 | -0.0647 | 0.189 | 1,398.2513 | 0.12331 | -471.279085 | -471.269446 | -471.268502 | -471.314449 | 33.869 | CC(=O)C(=N)NC(N)=O | CC(=O)C(=N)NC(N)=O | true | CC(C)CC(C)C(C)C | 129.119 | 31.1268 | -0.77903 | 3 | 3 | |
117,935 | 2.74076 | 0.74719 | 0.66505 | 3.1033 | 83.32 | -0.2603 | -0.0224 | 0.2379 | 1,808.2389 | 0.202758 | -425.454183 | -425.442898 | -425.441954 | -425.49189 | 39.804 | CCCC(C)C(=O)CO | CCCC(C)C(=O)CO | true | CCCC(C)C(C)CC | 130.187 | 36.1648 | 0.984 | 2 | 1 | |
133,771 | 2.04442 | 1.62649 | 1.23002 | 1.366 | 61.2 | -0.2349 | 0.0936 | 0.3285 | 1,064.6621 | 0.131833 | -549.496924 | -549.48794 | -549.486996 | -549.53087 | 33.187 | CNC1(CC1)C(F)(F)F | CNC1(C(F)(F)F)CC1 | false | CCC1(C(C)(C)C)CC1 | C1CC1 | 139.12 | 27.0797 | 1.3007 | 1 | 1 |
90,937 | 3.09485 | 1.4793 | 1.43112 | 2.2109 | 74.47 | -0.2143 | 0.07 | 0.2843 | 1,029.4544 | 0.158957 | -422.986452 | -422.978554 | -422.97761 | -423.018457 | 31.086 | CC1OC2C3OC1C23C | CC1OC2C3OC1C23C | true | CC1CC2C3CC1C23C | C1OC2C3OC1C23 | 126.155 | 31.103 | 0.561 | 2 | 0 |
104,381 | 2.58973 | 1.51097 | 1.20563 | 3.5745 | 67.4 | -0.2439 | -0.0021 | 0.2418 | 1,069.4027 | 0.149192 | -476.259372 | -476.250893 | -476.249949 | -476.292254 | 32.227 | NC1(CO)CCOC1=O | NC1(CO)CCOC1=O | true | CCC1(C)CCCC1C | O=C1CCCO1 | 131.131 | 29.5802 | -1.3769 | 4 | 2 |
119,430 | 2.94096 | 1.13839 | 0.95212 | 2.4681 | 84.12 | -0.2112 | 0.076 | 0.2873 | 1,348.5291 | 0.193369 | -404.301817 | -404.292121 | -404.291176 | -404.336342 | 36.009 | COCC12CCC1(C)N2 | COCC12CCC1(C)N2 | true | CCCC12CCC1(C)C2 | C1CC2NC12 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
53,069 | 5.36236 | 0.76208 | 0.67281 | 4.181 | 86.3 | -0.2104 | -0.0267 | 0.1837 | 1,626.9139 | 0.123402 | -400.781128 | -400.772079 | -400.771135 | -400.817651 | 31.832 | CC#CC1=CCC(=O)N1 | CC#CC1=CCC(=O)N1 | true | CCCC1CCC(C)C1 | O=C1CC=CN1 | 121.139 | 34.2927 | 0.4135 | 1 | 1 |
84,795 | 2.55273 | 1.49003 | 1.02597 | 3.5755 | 81.4 | -0.23 | 0.0109 | 0.2409 | 1,198.4277 | 0.170632 | -403.198891 | -403.18972 | -403.188776 | -403.232772 | 34.012 | CC1C=CCN1C(C)=O | CC(=O)N1CC=CC1C | false | CC(C)C1CCCC1C | C1=CCNC1 | 125.171 | 35.989 | 0.7932 | 1 | 0 |
28,291 | 5.1167 | 1.22941 | 1.0035 | 4.2433 | 82.82 | -0.2124 | -0.0095 | 0.2029 | 1,158.109 | 0.138824 | -380.922686 | -380.915441 | -380.914497 | -380.954233 | 28.213 | CC1=CN2C=NC=C2C1 | CC1=Cn2cncc2C1 | false | CC1CC2CCCC2C1 | C1=Cn2cncc2C1 | 120.155 | 35.878 | 1.3 | 2 | 0 |
37,567 | 3.64263 | 1.60881 | 1.37954 | 1.9642 | 82.65 | -0.2172 | 0.0795 | 0.2966 | 995.6721 | 0.173648 | -365.905591 | -365.898748 | -365.897804 | -365.936824 | 28.576 | C1C2N3C1C21CCCC31 | C1CC2N3C4CC3C24C1 | false | C1CC2C3C4CC3C24C1 | C1CC2N3C4CC3C24C1 | 121.183 | 34.104 | 0.9954 | 1 | 0 |
76,587 | 3.35178 | 0.81064 | 0.77601 | 1.1318 | 93.65 | -0.2302 | -0.0161 | 0.2141 | 1,526.0771 | 0.132716 | -384.62258 | -384.612656 | -384.611712 | -384.65781 | 35.699 | CC1C(O)C1C#CC#C | C#CC#CC1C(C)C1O | false | CCCCC1C(C)C1C | C1CC1 | 120.151 | 35.2698 | 0.2498 | 1 | 1 |
45,038 | 2.3991 | 1.70301 | 1.14411 | 2.434 | 69.88 | -0.2448 | -0.0418 | 0.2029 | 1,042.8387 | 0.124182 | -437.897007 | -437.889359 | -437.888415 | -437.930313 | 28.828 | O=C1CN2CC2C(=O)C1 | O=C1CC(=O)C2CN2C1 | false | CC1CC(C)C2CC2C1 | O=C1CC(=O)C2CN2C1 | 125.127 | 29.992 | -0.7875 | 3 | 0 |
2,662 | 11.93188 | 0.84608 | 0.83282 | 2.0238 | 59.76 | -0.2539 | -0.0331 | 0.2209 | 1,294.1033 | 0.098908 | -344.423318 | -344.415038 | -344.414094 | -344.457951 | 26.652 | OCC#CCC=O | O=CCC#CCO | false | CCCCCCC | 98.101 | 25.5428 | -0.4289 | 2 | 1 | |
78,880 | 2.56787 | 2.0906 | 1.4602 | 1.5814 | 76.56 | -0.2184 | 0.078 | 0.2964 | 942.2816 | 0.160236 | -385.846835 | -385.839441 | -385.838497 | -385.878083 | 30.653 | CC12C3C4C(C4C1O)C23 | CC12C(O)C3C4C3C1C42 | false | CC1C2C3C2C2C3C12C | C1C2C3C2C2C1C32 | 122.167 | 31.5638 | 0.489 | 1 | 1 |
102,455 | 1.98361 | 1.40594 | 0.92077 | 2.7516 | 78.07 | -0.2451 | -0.0707 | 0.1744 | 1,322.8717 | 0.168617 | -440.321499 | -440.311004 | -440.310059 | -440.357787 | 36.51 | CCN(CC)C(=O)C=O | CCN(CC)C(=O)C=O | true | CCC(C)C(CC)CC | 129.159 | 33.992 | 0.0537 | 2 | 0 | |
52,255 | 4.51884 | 0.80222 | 0.76921 | 4.2853 | 76.43 | -0.2658 | 0.0105 | 0.2763 | 1,499.2643 | 0.159074 | -423.014615 | -423.006021 | -423.005077 | -423.049351 | 31.308 | O=COCC1CC2CC12 | O=COCC1CC2CC12 | true | CCCCC1CC2CC12 | C1CC2CC12 | 126.155 | 31.72 | 0.8154 | 2 | 0 |
35,335 | 3.8718 | 1.08172 | 0.98297 | 2.6162 | 72.28 | -0.2578 | 0.0087 | 0.2666 | 1,201.8953 | 0.136697 | -417.970083 | -417.961981 | -417.961036 | -418.003636 | 29.722 | N#CC1CC2(COC2)N1 | N#CC1CC2(COC2)N1 | true | CCC1CC2(CCC2)C1 | C1CC2(COC2)N1 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
83,308 | 2.36908 | 1.48931 | 1.25505 | 2.5594 | 81.56 | -0.243 | -0.0157 | 0.2273 | 1,118.0478 | 0.183142 | -387.103184 | -387.094363 | -387.093419 | -387.136975 | 33.11 | CC1C2CCC(C=O)C12 | CC1C2CCC(C=O)C12 | true | CCC1CCC2C(C)C12 | C1CC2CC2C1 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
67,881 | 2.85325 | 2.10726 | 1.4068 | 3.4538 | 71.9 | -0.2237 | 0.0187 | 0.2423 | 910.2891 | 0.137034 | -417.953957 | -417.946648 | -417.945704 | -417.985412 | 29.036 | CC12N=CNC3C1OC23 | CC12N=CNC3C1OC32 | false | CC12CCCC3C1CC32 | C1=NC2C3OC2C3N1 | 124.143 | 32.4817 | -0.4738 | 3 | 1 |
121,826 | 3.32566 | 0.88251 | 0.83571 | 3.8744 | 76 | -0.2441 | -0.0202 | 0.2239 | 1,477.7306 | 0.178536 | -461.364411 | -461.353572 | -461.352628 | -461.400817 | 38.486 | COCCC(C)(O)C=O | COCCC(C)(O)C=O | true | CCCCC(C)(C)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
34,316 | 3.41247 | 1.47275 | 1.32118 | 3.8667 | 68.35 | -0.2675 | 0.0074 | 0.2749 | 973.7611 | 0.126383 | -437.891786 | -437.884839 | -437.883894 | -437.923077 | 27.343 | N#CC12COC(CO1)C2 | N#CC12COC(CO1)C2 | true | CCC12CCC(CC1)C2 | C1OC2COC1C2 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
10,645 | 2.67574 | 1.85563 | 1.34776 | 2.2335 | 67.92 | -0.2416 | 0.0262 | 0.2678 | 953.0886 | 0.12706 | -383.669336 | -383.660606 | -383.659662 | -383.702201 | 32.103 | COC1(CC1O)C#C | C#CC1(OC)CC1O | false | CCC1(CC)CC1C | C1CC1 | 112.128 | 29.1968 | -0.2306 | 2 | 1 |
93,672 | 2.44673 | 1.36971 | 1.17984 | 1.8943 | 80.8 | -0.2509 | 0.0629 | 0.3137 | 1,199.849 | 0.204253 | -425.440969 | -425.430733 | -425.429789 | -425.475424 | 39.257 | CC1CCC(C)(O)C1O | CC1CCC(C)(O)C1O | true | CC1CCC(C)(C)C1C | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
129,127 | 2.88972 | 1.71897 | 1.08029 | 2.9377 | 66.27 | -0.2751 | -0.1248 | 0.1503 | 996.1843 | 0.077862 | -464.961718 | -464.954441 | -464.953497 | -464.994724 | 25.516 | N=C1N=CN=NN1C=O | N=c1ncnnn1C=O | false | CCC1CCCCC1C | N=c1ncnn[nH]1 | 125.091 | 25.8202 | -1.80913 | 6 | 1 |
91,081 | 3.34696 | 1.49078 | 1.32458 | 2.0875 | 77.48 | -0.2346 | -0.0038 | 0.2308 | 1,020.7652 | 0.148975 | -401.881985 | -401.874658 | -401.873714 | -401.913631 | 29.205 | CC1OC2C3NC3C=C12 | CC1OC2C1=CC1NC12 | false | CC1CC2C1CC1CC12 | C1=C2COC2C2NC12 | 123.155 | 33.1297 | 0.0541 | 2 | 1 |
8,025 | 3.42365 | 2.14975 | 1.60115 | 4.4305 | 57.36 | -0.2603 | -0.0138 | 0.2466 | 800.1754 | 0.106631 | -419.674161 | -419.667347 | -419.666403 | -419.705106 | 25.321 | CC12COC1C(=O)O2 | CC12COC1C(=O)O2 | true | CC1CC2(C)CCC12 | O=C1OC2COC12 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
28,217 | 4.73317 | 1.22336 | 0.99215 | 1.6367 | 76.01 | -0.2123 | 0.0088 | 0.2211 | 1,179.084 | 0.138362 | -418.031589 | -418.023668 | -418.022724 | -418.064736 | 28.768 | CC1=NC2=C(CNC2)O1 | Cc1nc2c(o1)CNC2 | false | CC1CC2CCCC2C1 | c1nc2c(o1)CNC2 | 124.143 | 31.7837 | 0.58622 | 3 | 1 |
95,930 | 2.27147 | 1.52415 | 1.30828 | 4.2511 | 71.57 | -0.247 | 0.0222 | 0.2692 | 1,057.7927 | 0.149426 | -435.261681 | -435.252791 | -435.251847 | -435.295103 | 33.316 | NC1COCC1(N)C#N | N#CC1(N)COCC1N | false | CCC1(C)CCCC1C | C1CCOC1 | 127.147 | 31.3258 | -1.43502 | 4 | 2 |
129,723 | 2.43019 | 1.92485 | 1.0747 | 0.8137 | 73.47 | -0.1952 | -0.0464 | 0.1487 | 1,023.0386 | 0.102811 | -466.178105 | -466.170405 | -466.16946 | -466.209911 | 29.999 | NC1=C(O)N=NNC1=N | N=c1[nH]nnc(O)c1N | false | CC1CCCC(C)C1C | N=c1ccnn[nH]1 | 127.107 | 28.3146 | -1.42803 | 5 | 4 |
68,892 | 2.41679 | 1.83363 | 1.27455 | 2.1002 | 76.92 | -0.2169 | 0.0128 | 0.2297 | 1,036.0461 | 0.158142 | -423.01141 | -423.002926 | -423.001982 | -423.043723 | 33.682 | CC12CC1(O)C=CCO2 | CC12CC1(O)C=CCO2 | true | CC12CCCCC1(C)C2 | C1=CC2CC2OC1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
107,184 | 3.30521 | 1.17114 | 1.02077 | 2.9201 | 79.67 | -0.2083 | 0.0587 | 0.267 | 1,268.4803 | 0.168432 | -403.045377 | -403.036531 | -403.035587 | -403.078798 | 33.976 | CCC12OC1C1C2N1C | CCC12OC1C1C2N1C | true | CCC12CC1C1C(C)C12 | N1C2C1C1OC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
68,302 | 3.04727 | 1.22779 | 1.04526 | 1.6659 | 83.66 | -0.231 | 0.0962 | 0.3273 | 1,242.9865 | 0.181861 | -387.016369 | -387.007857 | -387.006913 | -387.049571 | 33.386 | CC12CC(O1)C2C1CC1 | CC12CC(O1)C2C1CC1 | true | CC12CC(C1)C2C1CC1 | C1CC1C1C2CC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
126,030 | 3.006 | 1.75307 | 1.16014 | 2.6802 | 74.17 | -0.2129 | 0.034 | 0.247 | 1,032.6603 | 0.138971 | -418.026853 | -418.019503 | -418.018559 | -418.058892 | 27.983 | CC1COC2=CC=NN12 | CC1COc2ccnn21 | false | CC1CCC2CCCC12 | c1cc2n(n1)CCO2 | 124.143 | 32.433 | 0.8365 | 3 | 0 |
32,259 | 2.5004 | 1.64232 | 1.00359 | 0.6559 | 83.4 | -0.2218 | -0.0104 | 0.2114 | 1,174.4793 | 0.148805 | -402.019828 | -402.011372 | -402.010428 | -402.052949 | 31.237 | COC1=NC=CC=C1C | COc1ncccc1C | false | CCC1CCCCC1C | c1ccncc1 | 123.155 | 35.526 | 1.39862 | 2 | 0 |
78,358 | 2.60712 | 1.35892 | 1.08595 | 1.4172 | 87.07 | -0.2202 | 0.0877 | 0.3078 | 1,238.4512 | 0.1935 | -367.160676 | -367.151615 | -367.15067 | -367.193879 | 35.386 | CC1C2N1C(C)C21CC1 | CC1C2N1C(C)C21CC1 | true | CC1C2C(C)C3(CC3)C12 | C1C2N1CC21CC1 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
67,569 | 2.92628 | 2.03961 | 1.51255 | 0.7295 | 73.87 | -0.2287 | 0.0631 | 0.2918 | 903.7011 | 0.148958 | -401.850691 | -401.843977 | -401.843033 | -401.881329 | 28.147 | CC12C3OC3C3C1CN23 | CC12C3CN1C3C1OC12 | false | CC12C3CC3C3C1CC32 | C1C2C3C4OC4C2N13 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
60,870 | 2.61472 | 1.40174 | 1.03608 | 4.1473 | 72.94 | -0.2651 | -0.0546 | 0.2105 | 1,143.9896 | 0.134574 | -417.999163 | -417.989955 | -417.989011 | -418.033502 | 32.85 | CC(C=O)C1(CN1)C#N | CC(C=O)C1(C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
108,422 | 2.58021 | 1.59019 | 1.2252 | 1.021 | 83.07 | -0.2338 | 0.0255 | 0.2593 | 1,109.686 | 0.18307 | -387.082499 | -387.074063 | -387.073118 | -387.115571 | 32.793 | COC12CCC1C=CC2 | COC12CC=CC1CC2 | false | CCC12CCCC1CC2 | C1=CC2CCC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
29,863 | 3.19687 | 1.36631 | 0.9639 | 6.0408 | 83.2 | -0.1855 | -0.007 | 0.1785 | 1,185.6454 | 0.138021 | -418.067074 | -418.058727 | -418.057782 | -418.100363 | 31.574 | CN1C=CC(=O)C(N)=C1 | Cn1ccc(=O)c(N)c1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 124.143 | 36.0954 | -0.0325 | 3 | 1 |
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