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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
132,682 | 3.23355 | 1.34275 | 0.94877 | 1.562 | 64.4 | -0.2214 | -0.0242 | 0.1972 | 1,098.3551 | 0.089745 | -497.91478 | -497.907657 | -497.906713 | -497.946211 | 27.788 | OC1=CC(F)=CN=C1O | Oc1cc(F)cnc1O | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 129.09 | 27.5246 | 0.6319 | 3 | 2 |
88,347 | 2.10865 | 1.31417 | 0.89355 | 0.8682 | 87.12 | -0.2591 | 0.0364 | 0.2955 | 1,336.3757 | 0.155818 | -348.667882 | -348.657889 | -348.656945 | -348.702991 | 37.04 | CC1CC1C(C#C)C#C | C#CC(C#C)C1CC1C | false | CCC(CC)C1CC1C | C1CC1 | 118.179 | 38.427 | 1.525 | 0 | 0 |
106,984 | 2.65968 | 1.3517 | 1.12314 | 3.2348 | 72.74 | -0.2432 | -0.0246 | 0.2186 | 1,152.029 | 0.146299 | -439.054198 | -439.045203 | -439.044259 | -439.088152 | 32.965 | CC1N2CC2(CO)C1=O | CC1C(=O)C2(CO)CN12 | false | CCC12CC1C(C)C2C | O=C1CN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
36,153 | 4.01152 | 1.10788 | 0.98606 | 4.948 | 68.5 | -0.2692 | 0.0209 | 0.2901 | 1,179.4496 | 0.124453 | -437.878836 | -437.870962 | -437.870018 | -437.911905 | 28.842 | N#CCC12COCC1O2 | N#CCC12COCC1O2 | true | CCCC12CCCC1C2 | C1OCC2OC12 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
47,600 | 2.2738 | 1.88301 | 1.1656 | 2.2495 | 74.36 | -0.2321 | -0.0221 | 0.21 | 1,066.4473 | 0.160822 | -423.032829 | -423.025113 | -423.024169 | -423.065632 | 29.814 | O=C1COCC2CCC12 | O=C1COCC2CCC12 | true | CC1CCCC2CCC12 | O=C1COCC2CCC12 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
23,084 | 3.37608 | 1.25057 | 1.16161 | 1.5794 | 77.04 | -0.2286 | 0.0131 | 0.2418 | 1,115.8576 | 0.135604 | -417.896475 | -417.888537 | -417.887593 | -417.92878 | 30.66 | CC12C3N1CC2C3=NO | CC12C3CN1C2C3=NO | false | CCC1C2CC3C1C23C | N=C1C2CN3C1C23 | 124.143 | 31.6105 | -0.0971 | 3 | 1 |
123,639 | 4.047 | 1.54264 | 1.21404 | 3.1968 | 74.08 | -0.2207 | 0.0244 | 0.2451 | 983.8403 | 0.12952 | -396.920853 | -396.914568 | -396.913624 | -396.951381 | 25.712 | C1C2NC2C2=C1NN=C2 | c1n[nH]c2c1C1NC1C2 | false | C1CC2CC3CC3C2C1 | c1n[nH]c2c1C1NC1C2 | 121.143 | 31.9564 | -0.0213 | 2 | 2 |
76,977 | 2.50094 | 1.2725 | 1.0931 | 1.6659 | 74.98 | -0.2377 | -0.0421 | 0.1956 | 1,181.6482 | 0.145462 | -439.028251 | -439.019197 | -439.018253 | -439.062428 | 32.468 | CN1C(C=O)C1C1CO1 | CN1C(C=O)C1C1CO1 | true | CCC1C(C)C1C1CC1 | C1NC1C1CO1 | 127.143 | 31.143 | -0.7333 | 3 | 0 |
39,500 | 2.27147 | 1.71146 | 1.16556 | 1.4574 | 81.78 | -0.2184 | 0.0811 | 0.2995 | 1,127.8719 | 0.197192 | -404.306611 | -404.29853 | -404.297586 | -404.338944 | 32.489 | C1C2COCCCCN12 | C1CCN2CC2COC1 | false | C1CCCC2CC2CC1 | C1CCN2CC2COC1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
14,175 | 3.63535 | 1.70653 | 1.65954 | 1.4843 | 74.58 | -0.2425 | 0.0851 | 0.3276 | 914.0268 | 0.177809 | -349.003558 | -348.99569 | -348.994746 | -349.035074 | 30.664 | CC1(C)C2COCC12 | CC1(C)C2COCC21 | false | CC1(C)C2CCCC21 | C1OCC2CC12 | 112.172 | 31.58 | 1.2888 | 1 | 0 |
110,829 | 3.14755 | 1.06105 | 0.95791 | 0.1391 | 93.21 | -0.2454 | 0.0845 | 0.3299 | 1,412.5374 | 0.228179 | -352.33719 | -352.327229 | -352.326285 | -352.371474 | 38.892 | CCC1C2CC(C)(C)C12 | CCC1C2CC(C)(C)C12 | true | CCC1C2CC(C)(C)C12 | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
36,521 | 3.96853 | 0.97587 | 0.8298 | 0.5669 | 77.8 | -0.2378 | 0.0548 | 0.2926 | 1,378.3355 | 0.158993 | -422.98725 | -422.978586 | -422.977642 | -423.020895 | 32.763 | C#CCC1COCCO1 | C#CCC1COCCO1 | true | CCCC1CCCCC1 | C1COCCO1 | 126.155 | 34.009 | 0.4251 | 2 | 0 |
28,635 | 5.69365 | 1.00668 | 0.85999 | 6.2229 | 83.73 | -0.2701 | -0.0625 | 0.2076 | 1,282.056 | 0.114386 | -379.751813 | -379.743989 | -379.743045 | -379.784983 | 28.287 | CC1=CN=C(C=C1)C#N | Cc1ccc(C#N)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 118.139 | 33.689 | 1.2617 | 2 | 0 |
88,841 | 2.78278 | 1.14534 | 0.92876 | 2.0578 | 78.72 | -0.2454 | 0.0722 | 0.3176 | 1,314.7412 | 0.182036 | -424.189221 | -424.179929 | -424.178985 | -424.223607 | 35.42 | OC1CC1C1CCC1O | OC1CCC1C1CC1O | false | CC1CCC1C1CC1C | C1CC(C2CC2)C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
55,201 | 3.36725 | 1.22808 | 0.9926 | 4.4984 | 65.73 | -0.2308 | 0.0255 | 0.2563 | 1,162.1314 | 0.125733 | -471.262041 | -471.253397 | -471.252452 | -471.296147 | 31.725 | NC(=O)C1CN=C(N)O1 | NC(=O)C1CN=C(N)O1 | true | CC1CCC(C(C)C)C1 | C1=NCCO1 | 129.119 | 30.5568 | -1.8148 | 4 | 2 |
71,943 | 2.74036 | 1.91975 | 1.44471 | 1.2864 | 77.19 | -0.2139 | 0.0713 | 0.2852 | 969.5323 | 0.17294 | -403.108798 | -403.101432 | -403.100488 | -403.140292 | 29.887 | CC12CN3CC(OC1)C23 | CC12COC3CN(C1)C32 | false | CC12CCC3CC(C1)C32 | C1OC2CN3CC1C23 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
63,908 | 2.92787 | 1.38261 | 1.2523 | 1.1437 | 87.64 | -0.2146 | 0.0163 | 0.2308 | 1,139.4491 | 0.194937 | -367.198799 | -367.190197 | -367.189253 | -367.2313 | 34.656 | CC1(C)CN2CC2C=C1 | CC1(C)C=CC2CN2C1 | false | CC1(C)CCC2CC2C1 | C1=CC2CN2CC1 | 123.199 | 38.282 | 1.2666 | 1 | 0 |
16,923 | 4.06615 | 2.34168 | 2.13414 | 3.6401 | 52.73 | -0.2628 | -0.0398 | 0.223 | 658.0062 | 0.085656 | -418.491224 | -418.485917 | -418.484973 | -418.520555 | 21.118 | O=C1OC2OC1C=C2 | O=C1OC2C=CC1O2 | false | CC1CC2CCC1C2 | O=C1OC2C=CC1O2 | 112.084 | 23.893 | -0.1757 | 3 | 0 |
100,460 | 3.44212 | 0.61931 | 0.55163 | 2.5659 | 84.76 | -0.2504 | 0.0395 | 0.2899 | 2,025.8201 | 0.178972 | -424.195444 | -424.183841 | -424.182897 | -424.235072 | 40.265 | CC(O)C#CC(C)CO | CC(O)C#CC(C)CO | true | CCC(C)CCC(C)C | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
118,065 | 3.5094 | 0.68354 | 0.60044 | 0.1881 | 86.03 | -0.2567 | 0.0733 | 0.33 | 1,937.8386 | 0.22608 | -426.629968 | -426.618032 | -426.617087 | -426.667599 | 42.828 | CCCC(O)C(C)CO | CCCC(O)C(C)CO | true | CCCC(C)C(C)CC | 132.203 | 37.1646 | 0.7758 | 2 | 2 | |
73,829 | 2.5996 | 1.35534 | 1.0304 | 0.1035 | 93.19 | -0.2067 | 0.034 | 0.2408 | 1,288.9554 | 0.204884 | -351.178 | -351.168396 | -351.167452 | -351.211634 | 37.19 | CC1=C(C)C2CC2(C)C1 | CC1=C(C)C2CC2(C)C1 | true | CC1CC2(C)CC2C1C | C1=CC2CC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
10,254 | 2.15572 | 2.01053 | 1.09254 | 0.602 | 79.34 | -0.2603 | 0.0336 | 0.294 | 1,095.7846 | 0.149826 | -310.604445 | -310.594878 | -310.593934 | -310.638237 | 35.326 | CC(C)C(C#C)C#C | C#CC(C#C)C(C)C | false | CCC(CC)C(C)C | 106.168 | 35.994 | 1.525 | 0 | 0 | |
20,316 | 6.48046 | 1.31837 | 1.10286 | 3.7241 | 63.87 | -0.2549 | -0.0032 | 0.2518 | 991.918 | 0.096168 | -357.608443 | -357.601395 | -357.600451 | -357.640612 | 25.44 | C#CCC1=CNN=N1 | C#CCc1c[nH]nn1 | false | CCCC1CCCC1 | c1c[nH]nn1 | 107.116 | 28.9197 | -0.0196 | 2 | 1 |
77,781 | 2.75338 | 1.37056 | 1.07358 | 3.4934 | 77.86 | -0.2428 | -0.0082 | 0.2346 | 1,130.5181 | 0.122697 | -400.710553 | -400.702144 | -400.7012 | -400.743355 | 32.034 | CC1C2C(=O)NC12C#C | C#CC12NC(=O)C1C2C | false | CCC12CC(C)C1C2C | O=C1NC2CC12 | 121.139 | 32.3607 | -0.2459 | 1 | 1 |
82,611 | 2.3611 | 1.73613 | 1.36051 | 1.258 | 81.52 | -0.2382 | 0.0759 | 0.3141 | 1,060.8244 | 0.183126 | -387.040027 | -387.031471 | -387.030527 | -387.073448 | 32.941 | CC1C2OC3C(C)C3C12 | CC1C2OC3C(C)C3C12 | true | CC1C2CC3C(C)C3C12 | C1C2OC3CC3C12 | 124.183 | 33.969 | 1.2856 | 1 | 0 |
129,889 | 5.52693 | 1.33523 | 1.07656 | 4.4714 | 67.81 | -0.2034 | -0.0173 | 0.1861 | 1,018.17 | 0.092058 | -448.922474 | -448.915855 | -448.914911 | -448.953258 | 25.857 | NC1=CN2C=NOC2=N1 | Nc1cn2cnoc2n1 | false | CC1CC2CCCC2C1 | c1cn2cnoc2n1 | 124.103 | 29.6654 | -0.0955 | 5 | 1 |
86,339 | 2.15633 | 1.39956 | 0.97172 | 1.6579 | 85.65 | -0.2373 | 0.0862 | 0.3235 | 1,315.5445 | 0.204874 | -388.26945 | -388.259693 | -388.258748 | -388.304687 | 36.493 | CC1OC(C)C1C1CC1 | CC1OC(C)C1C1CC1 | true | CC1CC(C)C1C1CC1 | C1CC1C1COC1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
109,675 | 2.52929 | 0.94553 | 0.87599 | 0.0584 | 96.79 | -0.2492 | 0.0781 | 0.3274 | 1,586.279 | 0.249854 | -353.561924 | -353.550192 | -353.549248 | -353.598706 | 43.25 | CCC1C(C)C1(C)CC | CCC1C(C)C1(C)CC | true | CCC1C(C)C1(C)CC | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
30,884 | 2.61515 | 1.29091 | 0.91077 | 1.9715 | 72.93 | -0.1709 | 0.0553 | 0.2262 | 1,264.2119 | 0.135095 | -455.149482 | -455.139631 | -455.138687 | -455.184989 | 34.783 | COC1=C(O)C=C(N)N1 | COc1[nH]c(N)cc1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 128.131 | 33.4219 | 0.3111 | 3 | 3 |
124,782 | 4.23029 | 0.99651 | 0.9383 | 1.1971 | 67.2 | -0.2416 | -0.0122 | 0.2294 | 1,276.0883 | 0.124242 | -471.211011 | -471.202208 | -471.201263 | -471.245127 | 32.088 | CC(O)C1=NC(N)=NO1 | CC(O)c1nc(N)no1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 129.119 | 29.3442 | -0.2949 | 5 | 2 |
118,096 | 2.62412 | 1.02382 | 0.8442 | 1.0921 | 89.99 | -0.2459 | 0.0853 | 0.3312 | 1,530.1319 | 0.226423 | -389.483203 | -389.47219 | -389.471246 | -389.519512 | 40.805 | CCOC(C)C1(C)CC1 | CCOC(C)C1(C)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
95,406 | 2.86777 | 1.16791 | 0.89269 | 0.4018 | 96.45 | -0.2069 | -0.0155 | 0.1914 | 1,402.621 | 0.206845 | -351.182146 | -351.172842 | -351.171898 | -351.21626 | 36.071 | CC1CCC=C(C)C=C1 | CC1=CCCC(C)C=C1 | false | CC1CCCC(C)CC1 | C1=CCCCC=C1 | 122.211 | 41.295 | 2.9188 | 0 | 0 |
28,211 | 4.94431 | 1.25917 | 1.02006 | 0.7872 | 69.36 | -0.178 | 0.0213 | 0.1993 | 1,120.1596 | 0.113013 | -457.753848 | -457.746318 | -457.745374 | -457.785949 | 27.793 | CC1=CC2=C(OCO2)O1 | Cc1cc2c(o1)OCO2 | false | CC1CC2CCCC2C1 | c1cc2c(o1)OCO2 | 126.111 | 29.568 | 1.31672 | 3 | 0 |
16,933 | 3.7805 | 2.2087 | 1.96591 | 3.2001 | 56.22 | -0.2382 | -0.026 | 0.2122 | 716.0845 | 0.109097 | -419.692481 | -419.686623 | -419.685679 | -419.722471 | 22.873 | O=C1CC2COC1O2 | O=C1CC2COC1O2 | true | CC1CC2CCC1C2 | O=C1CC2COC1O2 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
30,002 | 3.35246 | 1.74996 | 1.15842 | 3.5976 | 73.16 | -0.2016 | 0.0129 | 0.2146 | 994.4006 | 0.115159 | -416.836867 | -416.829634 | -416.82869 | -416.869062 | 26.844 | CN1C=CC2=C1OC=N2 | Cn1ccc2ncoc21 | false | CC1CCC2CCCC12 | c1cc2ncoc2[nH]1 | 122.127 | 32.98 | 1.1663 | 3 | 0 |
41,603 | 3.85884 | 1.25382 | 1.12582 | 0.2096 | 89.13 | -0.2153 | 0.0301 | 0.2455 | 1,167.1489 | 0.184781 | -349.93835 | -349.930625 | -349.929681 | -349.971016 | 30.983 | C1CC2C1C21CCC=C1 | C1=CC2(CC1)C1CCC12 | false | C1CCC2(C1)C1CCC12 | C1=CC2(CC1)C1CCC12 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
43,257 | 2.37695 | 2.03273 | 1.18845 | 2.3973 | 70.53 | -0.2504 | -0.0994 | 0.1509 | 971.5786 | 0.101893 | -436.705625 | -436.698355 | -436.697411 | -436.737525 | 27.114 | O=C1C=CC(=O)C11CN1 | O=C1C=CC(=O)C12CN2 | false | CC1CCC(C)C12CC2 | O=C1C=CC(=O)C12CN2 | 123.111 | 29.8877 | -0.9636 | 3 | 1 |
540 | 10.82745 | 1.75781 | 1.61458 | 4.0088 | 48.01 | -0.2477 | 0.0352 | 0.2828 | 722.62 | 0.108023 | -323.647099 | -323.640154 | -323.63921 | -323.678439 | 23.171 | OCCNC=O | O=CNCCO | false | CCCCCC | 89.094 | 21.1525 | -1.2753 | 2 | 2 | |
92,906 | 2.31622 | 1.43592 | 1.08289 | 1.6463 | 86.18 | -0.2409 | 0.0156 | 0.2565 | 1,230.477 | 0.206249 | -388.312031 | -388.302605 | -388.301661 | -388.345429 | 37.112 | CC1CC=CC(O)C1C | CC1CC=CC(O)C1C | true | CC1CCCC(C)C1C | C1=CCCCC1 | 126.199 | 38.0918 | 1.5794 | 1 | 1 |
59,118 | 3.16267 | 1.26127 | 1.0985 | 0.2479 | 88.31 | -0.2422 | 0.0838 | 0.326 | 1,231.0569 | 0.206425 | -351.111023 | -351.102444 | -351.1015 | -351.144151 | 34.323 | CC(C)C1C2C3CC1C23 | CC(C)C1C2CC3C2C31 | false | CC(C)C1C2CC3C2C31 | C1C2CC3C1C23 | 122.211 | 36.905 | 2.1543 | 0 | 0 |
75,823 | 2.6287 | 1.6344 | 1.23523 | 3.2413 | 67.54 | -0.2692 | -0.0054 | 0.2638 | 1,032.4417 | 0.135456 | -458.989558 | -458.981394 | -458.98045 | -459.022155 | 31.147 | CC12CC1OC(=O)C2O | CC12CC1OC(=O)C2O | true | CC1CC2CC2(C)C1C | O=C1CC2CC2O1 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
3,114 | 5.82002 | 2.1466 | 1.85763 | 4.3164 | 62.83 | -0.27 | 0.0185 | 0.2885 | 698.6424 | 0.115034 | -287.430903 | -287.424845 | -287.423901 | -287.460649 | 22.927 | N#CC12CC1CC2 | N#CC12CCC1C2 | false | CCC12CCC1C2 | C1CC2CC12 | 93.129 | 25.387 | 1.31008 | 1 | 0 |
18,288 | 3.19376 | 2.04395 | 1.7453 | 1.5869 | 72.3 | -0.2278 | 0.0102 | 0.238 | 837.8447 | 0.156067 | -347.799169 | -347.792152 | -347.791207 | -347.83013 | 28.024 | OC1C2CCC=CC12 | OC1C2C=CCCC12 | false | CC1C2CCCCC12 | C1=CC2CC2CC1 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
34,756 | 4.79856 | 1.19484 | 1.09177 | 4.3749 | 80.22 | -0.3001 | 0.0298 | 0.3299 | 1,118.3347 | 0.15082 | -364.797341 | -364.790472 | -364.789528 | -364.828609 | 27.647 | N#CC1C2C3CCC2C13 | N#CC1C2C3CCC2C13 | true | CCC1C2C3CCC2C13 | C1CC2C3CC2C13 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
24,710 | 3.84431 | 1.50554 | 1.09752 | 1.2274 | 77.07 | -0.2473 | -0.0253 | 0.222 | 1,042.3482 | 0.128111 | -400.80865 | -400.801917 | -400.800972 | -400.840373 | 25.631 | C1OCC2=CN=CC=C12 | c1cc2c(cn1)COC2 | false | C1CCC2CCCC2C1 | c1cc2c(cn1)COC2 | 121.139 | 32.73 | 1.1118 | 2 | 0 |
21,473 | 8.5733 | 1.28025 | 1.11391 | 2.3391 | 55.27 | -0.2723 | -0.0428 | 0.2296 | 959.8762 | 0.0739 | -426.870571 | -426.864033 | -426.863089 | -426.902635 | 22.047 | N=COC1=NNN=N1 | N=COc1nn[nH]n1 | false | CCCC1CCCC1 | c1nn[nH]n1 | 113.08 | 23.5894 | -0.81443 | 5 | 2 |
598 | 6.06795 | 2.83481 | 2.21906 | 0.8753 | 59.69 | -0.24 | 0.0508 | 0.2907 | 602.7793 | 0.118547 | -233.255379 | -233.248816 | -233.247872 | -233.285091 | 24.264 | CC1CC1C#C | C#CC1CC1C | false | CCC1CC1C | C1CC1 | 80.13 | 26.104 | 1.2756 | 0 | 0 |
87,933 | 3.43684 | 1.14714 | 1.07533 | 3.7322 | 78.05 | -0.2398 | 0.0295 | 0.2693 | 1,204.1605 | 0.159829 | -419.195139 | -419.186795 | -419.185851 | -419.228218 | 31.888 | CN1CC11COC(=N)C1 | CN1CC12COC(=N)C2 | false | CC1CCC2(C1)CC2C | N=C1CC2(CN2)CO1 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
109,951 | 2.13005 | 1.48896 | 1.07173 | 2.0911 | 82.86 | -0.2384 | 0.0685 | 0.307 | 1,238.7371 | 0.193351 | -404.302664 | -404.293033 | -404.292089 | -404.337058 | 35.925 | COC1C(C)CC11CN1 | COC1C(C)CC12CN2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CN2 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
103,168 | 1.97901 | 1.47964 | 1.07808 | 2.2849 | 81.89 | -0.2455 | 0.0586 | 0.3041 | 1,262.1018 | 0.203726 | -425.422646 | -425.412152 | -425.411208 | -425.457562 | 39.582 | CC1CC(C)C1(O)CO | CC1CC(C)C1(O)CO | true | CCC1(C)C(C)CC1C | C1CCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
96,481 | 2.38359 | 1.50629 | 0.99138 | 2.1284 | 82.24 | -0.2364 | 0.0211 | 0.2575 | 1,240.438 | 0.182472 | -424.225824 | -424.21677 | -424.215826 | -424.259684 | 34.36 | CC1OCOCC=C1C | CC1=CCOCOC1C | false | CC1CCCCCC1C | C1=CCOCOC1 | 128.171 | 35.123 | 1.3255 | 2 | 0 |
12,123 | 3.63539 | 1.78359 | 1.7363 | 1.3598 | 75.44 | -0.2122 | 0.0819 | 0.2941 | 891.4777 | 0.164549 | -327.853165 | -327.845418 | -327.844474 | -327.884479 | 30.805 | CC12CC1C1(C)CN21 | CC12CC1C1(C)CN21 | true | CC12CC1C1(C)CC21 | C1C2C1N1CC21 | 109.172 | 31.623 | 0.8529 | 1 | 0 |
64,882 | 2.82853 | 1.13413 | 0.94875 | 3.2563 | 69.66 | -0.2534 | -0.0435 | 0.2099 | 1,251.9087 | 0.131841 | -458.961479 | -458.952083 | -458.951139 | -458.996903 | 32.726 | CC1(CC(O1)C=O)C=O | CC1(C=O)CC(C=O)O1 | false | CCC1CC(C)(CC)C1 | C1COC1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
56,098 | 4.05587 | 0.77423 | 0.65537 | 4.5049 | 74.31 | -0.2535 | -0.0406 | 0.2129 | 1,624.0507 | 0.122028 | -434.103139 | -434.093109 | -434.092164 | -434.140697 | 33.674 | CC(=O)CNC(=N)C#N | CC(=O)CNC(=N)C#N | true | CCC(C)CCC(C)C | 125.131 | 32.0234 | -0.33415 | 3 | 2 | |
23,817 | 3.37132 | 2.29917 | 1.36695 | 2.3205 | 52.92 | -0.267 | -0.081 | 0.186 | 773.906 | 0.059838 | -458.537149 | -458.531185 | -458.530241 | -458.567477 | 21.793 | FC1=CON=CC1=O | O=c1cnocc1F | false | CC1CCCCC1C | O=c1cconc1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
121,874 | 3.8232 | 0.6383 | 0.56676 | 5.1167 | 79.06 | -0.2488 | 0.0194 | 0.2682 | 1,974.8589 | 0.19351 | -441.530943 | -441.520301 | -441.519356 | -441.567816 | 37.975 | CCCCC([NH3+])C([O-])=O | CCCCC([NH3+])C(=O)[O-] | false | CCCCC(C)C(C)C | 131.175 | 31.2081 | -1.463 | 2 | 1 | |
127,293 | 5.41387 | 1.33642 | 1.07932 | 3.5793 | 70.92 | -0.2369 | -0.0202 | 0.2166 | 1,045.2069 | 0.104079 | -432.880255 | -432.873452 | -432.872507 | -432.91193 | 25.24 | CN1C=C2OC=NC2=N1 | Cn1cc2ocnc2n1 | false | CC1CC2CCCC2C1 | c1nc2n[nH]cc2o1 | 123.115 | 30.775 | 0.5613 | 4 | 0 |
71,830 | 2.45118 | 2.08755 | 1.38687 | 1.5321 | 80.16 | -0.2161 | 0.0048 | 0.2209 | 983.7315 | 0.158605 | -385.856991 | -385.849043 | -385.848098 | -385.888806 | 31.92 | CC12OC3C=CC1(C)C23 | CC12C=CC3OC1(C)C32 | false | CC12CCC3CC1(C)C32 | C1=CC2C3OC1C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
114,137 | 4.22134 | 0.86627 | 0.81424 | 1.1474 | 71.48 | -0.252 | 0.0647 | 0.3167 | 1,436.0505 | 0.157883 | -460.110598 | -460.10132 | -460.100376 | -460.145162 | 34.042 | OCC1CC2(CO)OC12 | OCC1CC2(CO)OC12 | true | CCC1CC2(CC)CC12 | C1CC2OC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
41,720 | 3.19008 | 1.68889 | 1.67718 | 1.526 | 80 | -0.2307 | 0.0832 | 0.3139 | 943.9747 | 0.187907 | -387.120909 | -387.114406 | -387.113462 | -387.151368 | 28.168 | C1CC2C3CCC2C1O3 | C1CC2C3CCC2C1O3 | true | C1CC2C3CCC2C1C3 | C1CC2C3CCC2C1O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
52,450 | 6.44132 | 0.46495 | 0.45467 | 3.0194 | 77.21 | -0.2579 | 0.0187 | 0.2765 | 2,321.3661 | 0.15809 | -456.363206 | -456.352666 | -456.351721 | -456.402154 | 34.649 | N=COCCCNC=O | N=COCCCNC=O | true | CCCCCCCCC | 130.147 | 33.4194 | -0.25383 | 3 | 2 | |
61,182 | 3.46092 | 0.8352 | 0.77215 | 2.5008 | 82.03 | -0.264 | 0.0219 | 0.2859 | 1,501.1285 | 0.157611 | -382.04842 | -382.038073 | -382.037128 | -382.083856 | 37.482 | CC(CC#C)C(N)C#N | C#CCC(C)C(N)C#N | false | CCCC(C)C(C)CC | 122.171 | 36.2024 | 0.49668 | 2 | 1 | |
61,748 | 3.70842 | 0.90111 | 0.77833 | 2.9549 | 70.03 | -0.2697 | -0.0645 | 0.2052 | 1,388.6651 | 0.109864 | -453.976951 | -453.967265 | -453.966321 | -454.01299 | 32.105 | CN(CC=O)C(=O)C#N | CN(CC=O)C(=O)C#N | true | CCCC(C)C(C)CC | 126.115 | 29.314 | -0.83272 | 3 | 0 | |
104,829 | 1.85845 | 1.57756 | 1.33981 | 3.1212 | 71.11 | -0.2604 | -0.0019 | 0.2586 | 1,120.7065 | 0.15733 | -460.178539 | -460.168947 | -460.168003 | -460.213055 | 34.227 | CCC1(COC1=O)OC | CCC1(OC)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
129,295 | 2.61515 | 1.84517 | 1.12636 | 2.5404 | 76.15 | -0.2639 | -0.0947 | 0.1692 | 1,007.4682 | 0.101851 | -432.82341 | -432.816035 | -432.815091 | -432.855957 | 27.421 | N=C1ON=CC=CC1=N | N=c1cccnoc1=N | false | CC1CCCCCC1C | N=c1cccnoc1=N | 123.115 | 28.2124 | -0.36646 | 4 | 2 |
14,359 | 4.50208 | 2.33348 | 2.06391 | 1.6134 | 64.14 | -0.255 | 0.0054 | 0.2604 | 691.9437 | 0.12164 | -362.582174 | -362.576849 | -362.575905 | -362.611239 | 22.469 | C1C2CC11OC=NC21 | C1=NC2C3CC2(C3)O1 | false | C1CC2C3CC2(C1)C3 | C1=NC2C3CC2(C3)O1 | 109.128 | 28.82 | 0.5759 | 2 | 0 |
86,310 | 2.13803 | 1.5268 | 1.16077 | 0.3326 | 77.93 | -0.2487 | 0.0632 | 0.3119 | 1,171.8807 | 0.181103 | -424.193613 | -424.184372 | -424.183428 | -424.228048 | 34.211 | CC1OC(C)C11COC1 | CC1OC(C)C12COC2 | false | CC1CC(C)C12CCC2 | C1OCC12COC2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
47,767 | 2.01854 | 1.68829 | 1.23228 | 4.7683 | 72.99 | -0.2515 | -0.0399 | 0.2116 | 1,068.4238 | 0.138075 | -418.040044 | -418.031999 | -418.031054 | -418.072948 | 30.044 | O=C1CCNCC1C#N | N#CC1CNCCC1=O | false | CCC1CCCCC1C | O=C1CCNCC1 | 124.143 | 31.5967 | -0.31142 | 3 | 1 |
13,301 | 4.91926 | 1.28838 | 1.13587 | 4.0279 | 72.91 | -0.2514 | 0.0148 | 0.2662 | 1,047.2244 | 0.143821 | -326.758998 | -326.751571 | -326.750627 | -326.791169 | 27.593 | N#CCC1CC=CC1 | N#CCC1CC=CC1 | true | CCCC1CCCC1 | C1=CCCC1 | 107.156 | 32.094 | 1.86628 | 1 | 0 |
29,909 | 3.26339 | 1.28456 | 0.9325 | 3.1338 | 90.44 | -0.1945 | 0.0204 | 0.215 | 1,242.7974 | 0.146591 | -364.829355 | -364.81998 | -364.819035 | -364.863548 | 34.351 | CN1C=CC(C#C)=C1C | C#Cc1ccn(C)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 119.167 | 38.085 | 1.31482 | 1 | 0 |
60,296 | 5.52095 | 0.49034 | 0.46581 | 1.4878 | 102.71 | -0.2388 | -0.0075 | 0.2313 | 2,351.5834 | 0.179285 | -349.916138 | -349.905239 | -349.904295 | -349.952833 | 39.351 | CC(C)CCC#CC#C | C#CC#CCCC(C)C | false | CCCCCCC(C)C | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
128,047 | 6.79716 | 0.7788 | 0.70275 | 1.4684 | 73.42 | -0.2568 | -0.0218 | 0.235 | 1,543.5958 | 0.111857 | -453.927166 | -453.918917 | -453.917973 | -453.961536 | 28.803 | CN=COC1=NOC=C1 | CN=COc1ccon1 | false | CCCCC1CCCC1 | c1cnoc1 | 126.115 | 31.547 | 0.7115 | 4 | 0 |
131,487 | 3.88027 | 1.13819 | 1.00009 | 2.0685 | 75.09 | -0.2248 | 0.024 | 0.2489 | 1,189.0001 | 0.137945 | -418.008593 | -418.000722 | -417.999778 | -418.04132 | 30.123 | OC1CC1C1=NNC=C1 | OC1CC1c1cc[nH]n1 | false | CC1CC1C1CCCC1 | c1cc(C2CC2)n[nH]1 | 124.143 | 31.9525 | 0.2579 | 2 | 2 |
105,150 | 2.45033 | 1.23853 | 0.96724 | 2.018 | 68.45 | -0.2954 | -0.033 | 0.2624 | 1,185.267 | 0.10052 | -432.848761 | -432.839996 | -432.839051 | -432.882825 | 30.74 | OCC1(NC1C#N)C#N | N#CC1NC1(C#N)CO | false | CCC1CC1(CC)CC | C1CN1 | 123.115 | 27.9665 | -1.26354 | 4 | 2 |
668 | 6.48448 | 3.75961 | 3.55888 | 1.6786 | 45.07 | -0.2374 | 0.0597 | 0.2971 | 442.4333 | 0.096937 | -306.308471 | -306.30339 | -306.302446 | -306.33666 | 19.197 | OC1C2COC12 | OC1C2COC12 | true | CC1C2CCC12 | C1OC2CC12 | 86.09 | 19.2368 | -0.6241 | 2 | 1 |
82,038 | 2.73645 | 1.43111 | 1.25874 | 2.2653 | 69.04 | -0.265 | -0.0446 | 0.2203 | 1,044.9179 | 0.13487 | -458.940021 | -458.931879 | -458.930935 | -458.972605 | 31.496 | OC1C2CC2C1(O)C=O | O=CC1(O)C(O)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
49,821 | 2.70823 | 1.3864 | 1.01532 | 2.6684 | 69.6 | -0.2544 | -0.0442 | 0.2102 | 1,127.1093 | 0.110928 | -453.908274 | -453.899987 | -453.899043 | -453.94173 | 29.954 | N=C1NC(C=O)C11CO1 | N=C1NC(C=O)C12CO2 | false | CCC1CC(C)C12CC2 | N=C1NCC12CO2 | 126.115 | 29.3974 | -1.09663 | 3 | 2 |
7,014 | 8.32324 | 0.93611 | 0.85115 | 5.9469 | 59.95 | -0.3013 | -0.063 | 0.2383 | 1,217.423 | 0.081689 | -377.556731 | -377.548463 | -377.547518 | -377.59138 | 27.074 | O=C(CC#N)CC#N | N#CCC(=O)CC#N | false | CCCC(C)CCC | 108.1 | 25.467 | 0.38286 | 3 | 0 | |
49,392 | 6.74489 | 0.94812 | 0.91985 | 0.4739 | 70.97 | -0.2553 | -0.0447 | 0.2106 | 1,212.3153 | 0.111985 | -420.57099 | -420.563843 | -420.562899 | -420.603121 | 26.816 | O=CC1C2C3C1C2C3=O | O=CC1C2C3C(=O)C2C13 | false | CCC1C2C3C(C)C2C13 | O=C1C2C3CC2C13 | 122.123 | 28.521 | -0.1238 | 2 | 0 |
16,930 | 3.42993 | 2.0943 | 1.87694 | 3.02 | 70.12 | -0.2303 | -0.0075 | 0.2228 | 799.721 | 0.157235 | -347.850696 | -347.844374 | -347.84343 | -347.880997 | 25.875 | O=C1CC2CCC1C2 | O=C1CC2CCC1C2 | true | CC1CC2CCC1C2 | O=C1CC2CCC1C2 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
57,215 | 2.55507 | 1.38614 | 1.04124 | 2.0741 | 71.64 | -0.2305 | 0.0316 | 0.2621 | 1,179.9331 | 0.159267 | -456.356199 | -456.346937 | -456.345993 | -456.3904 | 35.279 | CC1(CN1)C(O)C(N)=O | CC1(C(O)C(N)=O)CN1 | false | CC(C)C(C)C1(C)CC1 | C1CN1 | 130.147 | 31.6089 | -1.8055 | 3 | 3 |
115,394 | 3.11831 | 1.12467 | 1.02072 | 2.2855 | 75.76 | -0.2418 | 0.078 | 0.3197 | 1,292.5475 | 0.181851 | -461.357167 | -461.347905 | -461.346961 | -461.391452 | 34.25 | COC1COC(C)OC1 | COC1COC(C)OC1 | true | CCC1CCC(C)CC1 | C1COCOC1 | 132.159 | 32.163 | 0.3942 | 3 | 0 |
3,645 | 9.68151 | 1.98315 | 1.64599 | 2.8953 | 56.53 | -0.2637 | -0.0382 | 0.2255 | 681.1504 | 0.066972 | -322.133444 | -322.127893 | -322.126949 | -322.162707 | 20.365 | C#CC1=NOC=C1 | C#Cc1ccon1 | false | CCC1CCCC1 | c1cnoc1 | 93.085 | 24.438 | 0.6559 | 2 | 0 |
30,126 | 3.4999 | 1.07731 | 1.01657 | 1.7742 | 85.54 | -0.1986 | 0.0491 | 0.2476 | 1,272.6107 | 0.172642 | -366.039566 | -366.031036 | -366.030092 | -366.073379 | 32.876 | CC1CC1C1=CNC=C1 | CC1CC1c1cc[nH]c1 | false | CC1CC1C1CCCC1 | c1cc(C2CC2)c[nH]1 | 121.183 | 37.3147 | 2.1381 | 0 | 1 |
111,996 | 2.69223 | 1.28006 | 1.1113 | 1.4041 | 83.34 | -0.2225 | 0.0218 | 0.2443 | 1,200.46 | 0.183351 | -387.079615 | -387.070857 | -387.069913 | -387.112741 | 34.054 | CC1C2C=CC(CO)C12 | CC1C2C=CC(CO)C12 | true | CCC1CCC2C(C)C12 | C1=CC2CC2C1 | 124.183 | 35.8598 | 1.0468 | 1 | 1 |
82,220 | 2.46161 | 1.87551 | 1.37842 | 0.8094 | 65.95 | -0.2485 | 0.0632 | 0.3116 | 952.7524 | 0.135853 | -458.92345 | -458.915793 | -458.914849 | -458.955184 | 30.71 | OC1C2OC2C2CC12O | OC1C2OC2C2CC12O | true | CC1C2CC2C2CC12C | C1C2CC2C2OC12 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
65,438 | 2.59007 | 1.14601 | 1.02125 | 3.8139 | 80.2 | -0.2366 | 0.02 | 0.2567 | 1,248.7448 | 0.145112 | -401.927904 | -401.918147 | -401.917203 | -401.963201 | 35.428 | CC1(CC1NC=O)C#C | C#CC1(C)CC1NC=O | false | CCCC1CC1(C)CC | C1CC1 | 123.155 | 34.5447 | 0.1442 | 1 | 1 |
114,580 | 2.11141 | 1.6346 | 1.09689 | 2.5191 | 75.13 | -0.2518 | 0.0053 | 0.2571 | 1,126.4266 | 0.135726 | -417.96136 | -417.952813 | -417.951869 | -417.99497 | 31.099 | COC1CC2NC12C#N | COC1CC2NC21C#N | false | CCC1CC2CC12CC | C1CC2NC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
116,635 | 3.71175 | 0.96003 | 0.83031 | 2.6551 | 86.77 | -0.2378 | 0.0243 | 0.2621 | 1,484.7512 | 0.195503 | -404.375226 | -404.365959 | -404.365015 | -404.410625 | 34.379 | CCN=C1CCCCO1 | CCN=C1CCCCO1 | true | CCCC1CCCCC1 | N=C1CCCCO1 | 127.187 | 37.779 | 1.6053 | 2 | 0 |
47,082 | 3.23566 | 1.55421 | 1.10038 | 2.3832 | 72.39 | -0.2479 | -0.0345 | 0.2134 | 1,046.5403 | 0.127061 | -437.919382 | -437.912302 | -437.911358 | -437.951031 | 27.192 | O=C1NCC2OCC=C12 | O=C1NCC2OCC=C12 | true | CC1CCC2CCCC12 | O=C1NCC2OCC=C12 | 125.127 | 30.8327 | -0.5586 | 2 | 1 |
107,580 | 2.61341 | 1.54004 | 1.12358 | 2.0577 | 78.98 | -0.2384 | -0.0218 | 0.2166 | 1,145.1926 | 0.171234 | -403.160206 | -403.151575 | -403.150631 | -403.193468 | 32.932 | CCC12CN1CCC2=O | CCC12CN1CCC2=O | true | CCC12CC1CCC2C | O=C1CCN2CC12 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
86,398 | 2.61048 | 1.30117 | 0.97809 | 1.8167 | 85.29 | -0.2547 | 0.0745 | 0.3293 | 1,307.7633 | 0.205551 | -388.298262 | -388.288971 | -388.288027 | -388.332339 | 36.023 | CC1CC(C)C2(CO2)C1 | CC1CC(C)C2(CO2)C1 | true | CC1CC(C)C2(CC2)C1 | C1CCC2(C1)CO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
117,529 | 2.26801 | 1.04335 | 0.74858 | 0.9126 | 69.92 | -0.2683 | 0.0093 | 0.2776 | 1,458.476 | 0.134515 | -455.186649 | -455.176451 | -455.175507 | -455.223042 | 35.235 | NC(=O)C(CCO)C#N | N#CC(CCO)C(N)=O | false | CCCC(CC)C(C)C | 128.131 | 30.0002 | -1.00612 | 3 | 2 | |
12,235 | 3.42457 | 1.47708 | 1.1397 | 4.0965 | 65.28 | -0.2434 | 0.038 | 0.2814 | 1,044.2723 | 0.141463 | -401.018045 | -401.009383 | -401.008439 | -401.051596 | 30.858 | CC1C(CO)NC1=O | CC1C(=O)NC1CO | false | CCC1CC(C)C1C | O=C1CCN1 | 115.132 | 28.1805 | -0.8868 | 2 | 2 |
4,914 | 6.60012 | 1.2465 | 1.06326 | 1.4871 | 67.12 | -0.2023 | 0.0362 | 0.2385 | 1,096.4422 | 0.131593 | -379.966686 | -379.958872 | -379.957928 | -379.99899 | 28.858 | CCC1=COC(N)=N1 | CCc1coc(N)n1 | false | CCC1CCC(C)C1 | c1cocn1 | 112.132 | 30.2934 | 0.8192 | 3 | 1 |
98,895 | 3.11432 | 1.15472 | 0.99829 | 4.492 | 69.26 | -0.2343 | 0.0242 | 0.2585 | 1,246.0141 | 0.147902 | -476.246647 | -476.237486 | -476.236542 | -476.282355 | 31.682 | CNC(=O)C1OCCO1 | CNC(=O)C1OCCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 131.131 | 29.7587 | -0.8947 | 3 | 1 |
130,673 | 4.50009 | 1.09542 | 0.93534 | 5.1265 | 60.57 | -0.2609 | -0.0236 | 0.2373 | 1,166.9628 | 0.089667 | -489.876023 | -489.868826 | -489.867882 | -489.908349 | 26.155 | O=C1NC(=NO1)C1CO1 | O=c1[nH]c(C2CO2)no1 | false | CC1CCC(C2CC2)C1 | O=c1[nH]c(C2CO2)no1 | 128.087 | 25.8167 | -0.5658 | 4 | 1 |
92,552 | 3.36763 | 1.28573 | 1.03282 | 0.6765 | 76.22 | -0.2465 | 0.0005 | 0.247 | 1,161.8994 | 0.161176 | -423.013147 | -423.005387 | -423.004442 | -423.045488 | 30.497 | OC1CC2COC2C=C1 | OC1C=CC2OCC2C1 | false | CC1CCC2CCC2C1 | C1=CC2OCC2CC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
69,026 | 2.77926 | 1.42403 | 1.1835 | 4.4629 | 65.15 | -0.2662 | -0.0388 | 0.2275 | 1,025.3269 | 0.088905 | -452.740502 | -452.732724 | -452.73178 | -452.77288 | 28.804 | NC12CC1(OC2=O)C#N | N#CC12CC1(N)C(=O)O2 | false | CCC12CC(C)C1(C)C2 | O=C1OC2CC12 | 124.099 | 25.9714 | -1.09322 | 4 | 1 |
56,064 | 4.49971 | 0.67602 | 0.63336 | 3.1656 | 77.91 | -0.245 | -0.0262 | 0.2188 | 1,754.3711 | 0.133307 | -455.190937 | -455.181001 | -455.180056 | -455.22774 | 33.623 | CC(=O)CN=CNC=O | CC(=O)CN=CNC=O | true | CCCCCCC(C)C | 128.131 | 33.2397 | -0.6503 | 3 | 1 |
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