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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,723 | 2.82664 | 1.48008 | 1.04633 | 6.2459 | 72.31 | -0.2452 | -0.0058 | 0.2394 | 1,120.975 | 0.137569 | -455.176564 | -455.168514 | -455.16757 | -455.209801 | 29.596 | N=C1OCCCN1C=O | N=C1OCCCN1C=O | true | CCC1CCCCC1C | N=C1NCCCO1 | 128.131 | 31.0657 | -0.20013 | 3 | 1 |
59,537 | 2.69747 | 1.20628 | 1.15547 | 1.5493 | 77.77 | -0.2331 | 0.0669 | 0.3 | 1,218.1824 | 0.181256 | -424.182778 | -424.173586 | -424.172642 | -424.216534 | 35.33 | CC(C)C1OC2C(O)C12 | CC(C)C1OC2C(O)C12 | true | CC(C)C1CC2C(C)C12 | C1OC2CC12 | 128.171 | 32.9958 | 0.4005 | 2 | 1 |
29,614 | 3.00905 | 1.30353 | 0.91316 | 4.7002 | 70.16 | -0.2102 | 0.0046 | 0.2148 | 1,191.4298 | 0.114031 | -453.985703 | -453.977548 | -453.976603 | -454.018823 | 29.874 | NC1=COC=C1NC=O | Nc1cocc1NC=O | false | CCCC1CCCC1C | c1ccoc1 | 126.115 | 32.8071 | 0.4301 | 3 | 2 |
59,195 | 2.73411 | 1.06662 | 1.03322 | 1.6259 | 85.82 | -0.2511 | 0.0721 | 0.3232 | 1,343.6766 | 0.205183 | -388.241111 | -388.23171 | -388.230766 | -388.275175 | 36.634 | CC(C)C1C2CC1C2O | CC(C)C1C2CC1C2O | true | CC(C)C1C2CC1C2C | C1C2CC1C2 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
133,628 | 3.6445 | 0.92874 | 0.87893 | 3.4567 | 57.92 | -0.2559 | 0.0744 | 0.3302 | 1,307.9112 | 0.120482 | -569.379214 | -569.370742 | -569.369798 | -569.413927 | 29.97 | FC(F)(F)CC1CCO1 | FC(F)(F)CC1CCO1 | true | CC(C)(C)CC1CCC1 | C1COC1 | 140.104 | 25.029 | 1.7277 | 1 | 0 |
55,081 | 3.74715 | 1.10289 | 1.03168 | 1.5078 | 79.62 | -0.2371 | -0.0191 | 0.218 | 1,255.6509 | 0.169087 | -403.130347 | -403.121017 | -403.120072 | -403.164793 | 34.484 | CC(=O)C1CC2(C)CN12 | CC(=O)C1CC2(C)CN12 | true | CC(C)C1CC2(C)CC12 | C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
59,251 | 2.87504 | 1.48463 | 1.33143 | 1.7551 | 75.17 | -0.2173 | 0.0201 | 0.2374 | 1,052.7651 | 0.159736 | -419.180592 | -419.172257 | -419.171313 | -419.213601 | 31.306 | CN(C)C1C2OC=NC12 | CN(C)C1C2N=COC21 | false | CC(C)C1C2CCCC21 | C1=NC2CC2O1 | 126.159 | 34.628 | -0.2741 | 3 | 0 |
42,317 | 3.68161 | 1.17033 | 1.08854 | 1.5721 | 68.74 | -0.2485 | -0.0703 | 0.1781 | 1,127.0378 | 0.111246 | -457.726452 | -457.71794 | -457.716995 | -457.760916 | 29.623 | O=C(C#C)C1OCCO1 | C#CC(=O)C1OCCO1 | false | CCC(C)C1CCCC1 | C1COCO1 | 126.111 | 29.532 | -0.4384 | 3 | 0 |
107,594 | 2.64348 | 1.65388 | 1.17646 | 3.2875 | 72.46 | -0.2303 | 0.0269 | 0.2571 | 1,069.3543 | 0.148399 | -439.103426 | -439.095053 | -439.094109 | -439.136292 | 31.493 | COC12CC1CNC2=O | COC12CC1CNC2=O | true | CCC12CC1CCC2C | O=C1NCC2CC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
132,527 | 3.14575 | 1.34055 | 0.94546 | 3.5343 | 67.32 | -0.2493 | -0.0303 | 0.219 | 1,128.9262 | 0.100281 | -486.015167 | -486.007694 | -486.006749 | -486.047517 | 27.689 | CC1=CC=C(F)N=C1F | Cc1ccc(F)nc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 129.109 | 28.89 | 1.66822 | 1 | 0 |
200 | 9.27499 | 3.84435 | 2.71784 | 2.18 | 43.23 | -0.2051 | 0.0505 | 0.2555 | 445.8144 | 0.075677 | -301.389192 | -301.38437 | -301.383426 | -301.417032 | 18.016 | OC1=NC=CN1 | Oc1ncc[nH]1 | false | CC1CCCC1 | c1c[nH]cn1 | 84.078 | 20.2525 | 0.1153 | 2 | 2 |
120,570 | 4.21753 | 0.73911 | 0.69123 | 0.8956 | 79.67 | -0.2592 | 0.0273 | 0.2865 | 1,647.1008 | 0.155182 | -422.968131 | -422.957712 | -422.956768 | -423.004031 | 37.211 | CC1(OC1CCO)C#C | C#CC1(C)OC1CCO | false | CCCC1CC1(C)CC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
109,398 | 2.97924 | 1.08353 | 0.85421 | 1.3849 | 80.96 | -0.2369 | 0.0133 | 0.2502 | 1,380.1977 | 0.183654 | -424.221853 | -424.212925 | -424.211981 | -424.255868 | 33.895 | OCC1=CCOCCC1 | OCC1=CCOCCC1 | true | CCC1CCCCCC1 | C1=CCOCCC1 | 128.171 | 35.2218 | 0.7155 | 2 | 1 |
126,849 | 2.13488 | 1.60463 | 0.98388 | 4.0419 | 74.17 | -0.2733 | -0.0756 | 0.1977 | 1,172.6453 | 0.124686 | -434.07877 | -434.070458 | -434.069514 | -434.112398 | 29.331 | CCN1N=NC=C1C=O | CCn1nncc1C=O | false | CCC1CCCC1CC | c1c[nH]nn1 | 125.131 | 31.0835 | 0.1105 | 4 | 0 |
96,654 | 3.79948 | 0.84752 | 0.69887 | 2.8994 | 84.67 | -0.2457 | -0.0573 | 0.1884 | 1,562.2516 | 0.134623 | -414.207402 | -414.197291 | -414.196347 | -414.243966 | 34.612 | CN=C(C)NC(=N)C#N | CN=C(C)NC(=N)C#N | true | CCC(C)CC(C)CC | 124.147 | 35.5084 | 0.12505 | 3 | 2 | |
57,160 | 3.11135 | 1.21763 | 0.88463 | 1.2615 | 81.13 | -0.2538 | -0.0482 | 0.2057 | 1,270.1407 | 0.13395 | -418.002919 | -417.993239 | -417.992294 | -418.038187 | 34.727 | CN(C(C)=N)C(=O)C#C | C#CC(=O)N(C)C(C)=N | false | CCC(C)C(C)C(C)C | 124.143 | 35.0037 | 0.07517 | 2 | 1 | |
19,588 | 4.25139 | 1.99168 | 1.84044 | 1.4666 | 66.61 | -0.2334 | 0.079 | 0.3124 | 789.8373 | 0.144183 | -363.791373 | -363.785134 | -363.78419 | -363.821296 | 25.847 | CC1C2OC1C1NC21 | CC1C2OC1C1NC12 | false | CC1C2CC1C1CC21 | C1C2OC1C1NC21 | 111.144 | 28.5367 | -0.2561 | 2 | 1 |
72,450 | 2.26776 | 2.11549 | 1.48245 | 1.43 | 80.11 | -0.2445 | 0.0747 | 0.3191 | 975.5803 | 0.186093 | -387.093439 | -387.086293 | -387.085349 | -387.124284 | 31.081 | OC12CCC(C1)C1CC21 | OC12CCC(C1)C1CC12 | false | CC12CCC(C1)C1CC12 | C1CC2CC1C1CC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
108,933 | 3.89872 | 0.93664 | 0.85004 | 1.6992 | 91.7 | -0.214 | 0.0204 | 0.2345 | 1,466.6705 | 0.195145 | -367.211335 | -367.202211 | -367.201266 | -367.245737 | 34.665 | CCC1=CC2(CN2)CC1 | CCC1=CC2(CC1)CN2 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CN2 | 123.199 | 38.3417 | 1.4586 | 1 | 1 |
127,201 | 3.29338 | 1.24587 | 0.91856 | 2.6556 | 71.72 | -0.2204 | 0.0094 | 0.2298 | 1,235.5587 | 0.136643 | -451.314986 | -451.305823 | -451.304879 | -451.349647 | 32.296 | CN1C(=N)ON=C1CN | Cn1c(CN)noc1=N | false | CCC1CCC(C)C1C | N=c1[nH]cno1 | 128.135 | 29.2201 | -1.04873 | 5 | 2 |
87,854 | 2.86844 | 1.34793 | 1.20391 | 0.0732 | 88.72 | -0.2525 | 0.0942 | 0.3467 | 1,175.9156 | 0.207406 | -351.150515 | -351.142103 | -351.141159 | -351.183129 | 34.188 | CC1CC11CC2CC2C1 | CC1CC12CC1CC1C2 | false | CC1CC12CC1CC1C2 | C1C2CC3(CC3)CC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
123,467 | 5.52818 | 0.91143 | 0.83169 | 2.2408 | 66.02 | -0.2716 | -0.0259 | 0.2457 | 1,328.8536 | 0.113063 | -453.918016 | -453.910429 | -453.909485 | -453.951883 | 26.784 | C(C1CO1)C1=NOC=N1 | c1nc(CC2CO2)no1 | false | C1CCC(CC2CC2)C1 | c1nc(CC2CO2)no1 | 126.115 | 27.742 | 0.0109 | 4 | 0 |
19,475 | 4.86615 | 1.53347 | 1.46602 | 1.4295 | 64.14 | -0.2346 | 0.0004 | 0.235 | 890.7261 | 0.13093 | -383.676093 | -383.669197 | -383.668253 | -383.707268 | 26.633 | OCC1C2OC1C=C2 | OCC1C2C=CC1O2 | false | CCC1C2CCC1C2 | C1=CC2CC1O2 | 112.128 | 28.3768 | -0.0679 | 2 | 1 |
127,500 | 4.0429 | 1.15025 | 0.90058 | 2.298 | 76.6 | -0.2203 | -0.0353 | 0.185 | 1,213.7656 | 0.100948 | -432.879353 | -432.871022 | -432.870078 | -432.912466 | 30.037 | CN1N=C(NC1=O)C#C | C#Cc1nn(C)c(=O)[nH]1 | false | CCC1CC(C)C(C)C1 | O=c1[nH]cn[nH]1 | 123.115 | 31.7637 | -0.9103 | 3 | 1 |
55,259 | 3.17314 | 1.15669 | 0.95217 | 1.8468 | 74.05 | -0.2369 | -0.0176 | 0.2193 | 1,270.2624 | 0.14623 | -439.134136 | -439.124833 | -439.123888 | -439.169595 | 32.576 | CC(=O)C1COC(C)=N1 | CC(=O)C1COC(C)=N1 | true | CC1CCC(C(C)C)C1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
68,172 | 3.51286 | 1.42969 | 1.21884 | 2.9866 | 73.23 | -0.2565 | 0.0309 | 0.2873 | 1,035.6863 | 0.149259 | -439.089706 | -439.082078 | -439.081134 | -439.121527 | 30.44 | OC12CC(C1)C(=N)OC2 | N=C1OCC2(O)CC1C2 | false | CC1CCC2(C)CC1C2 | N=C1OCC2CC1C2 | 127.143 | 31.3525 | 0.13497 | 3 | 2 |
51,338 | 5.70529 | 0.95908 | 0.92586 | 2.9441 | 69.98 | -0.2523 | 0.0027 | 0.255 | 1,242.8675 | 0.124503 | -437.825691 | -437.818352 | -437.817407 | -437.858873 | 27.141 | O=COC1C2C3C1CN23 | O=COC1C2CN3C2C13 | false | CCCC1C2CC3C1C23 | C1C2CN3C1C23 | 125.127 | 28.709 | -0.7758 | 3 | 0 |
83,817 | 2.11466 | 1.72675 | 1.376 | 1.2136 | 84.34 | -0.2286 | 0.014 | 0.2426 | 1,088.2662 | 0.182432 | -387.084232 | -387.075365 | -387.074421 | -387.117265 | 34.228 | CC1C2OCC=CC12C | CC1C2OCC=CC12C | true | CC1C2CCCCC12C | C1=CC2CC2OC1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
110,619 | 2.97529 | 1.35803 | 1.19119 | 2.1866 | 78.91 | -0.2425 | 0.0868 | 0.3293 | 1,137.3941 | 0.170672 | -403.078391 | -403.069747 | -403.068803 | -403.111616 | 32.915 | COC1C2C3NC3(C)C12 | COC1C2C3NC3(C)C12 | true | CCC1C2C3CC3(C)C12 | C1C2C1C1NC21 | 125.171 | 33.1057 | -0.0085 | 2 | 1 |
50,651 | 3.11928 | 1.12811 | 0.88272 | 0.7035 | 73.15 | -0.2205 | -0.034 | 0.1865 | 1,272.598 | 0.14805 | -439.11083 | -439.10233 | -439.101386 | -439.144694 | 31.144 | O=CC1CNCC(=O)C1 | O=CC1CNCC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CCCNC1 | 127.143 | 32.0477 | -0.6361 | 3 | 1 |
48,051 | 3.21253 | 0.77147 | 0.62447 | 3.1419 | 70.51 | -0.2728 | -0.1193 | 0.1535 | 1,622.2813 | 0.074395 | -435.472751 | -435.463549 | -435.462605 | -435.50967 | 29.697 | O=CC(=O)C#CCC#N | N#CCC#CC(=O)C=O | false | CCCCCC(C)CC | 121.095 | 29.077 | -0.32852 | 3 | 0 | |
133,794 | 3.0015 | 0.85643 | 0.77481 | 2.1123 | 54.19 | -0.2728 | 0.0677 | 0.3406 | 1,430.6486 | 0.118668 | -606.523381 | -606.51363 | -606.512686 | -606.559003 | 34.058 | OCCC(O)C(F)(F)F | OCCC(O)C(F)(F)F | true | CCCC(C)C(C)(C)C | 144.092 | 23.7646 | 0.292 | 2 | 2 | |
59,954 | 2.21277 | 1.17661 | 1.02594 | 2.9619 | 82.29 | -0.2545 | -0.0292 | 0.2253 | 1,346.5844 | 0.202311 | -425.449283 | -425.438376 | -425.437431 | -425.484696 | 40.645 | CC(O)CC(C)(C)C=O | CC(O)CC(C)(C)C=O | true | CCC(C)(C)CC(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
51,767 | 2.23858 | 1.42602 | 0.94761 | 4.7493 | 72.19 | -0.2476 | 0.0014 | 0.249 | 1,204.8599 | 0.122466 | -437.835349 | -437.826482 | -437.825538 | -437.869928 | 31.412 | O=COC1CNC1C#C | C#CC1NCC1OC=O | false | CCCC1CCC1CC | C1CNC1 | 125.127 | 31.5607 | -0.867 | 3 | 1 |
77,235 | 2.93302 | 1.07293 | 0.91816 | 3.3373 | 74 | -0.2291 | -0.0481 | 0.1811 | 1,291.009 | 0.144601 | -439.067925 | -439.058429 | -439.057485 | -439.103705 | 32.862 | CN1C(CC1C=O)C=O | CN1C(C=O)CC1C=O | false | CCC1CC(CC)C1C | C1CNC1 | 127.143 | 32.084 | -0.5431 | 3 | 0 |
101,551 | 2.77064 | 0.85183 | 0.73871 | 3.6824 | 83.06 | -0.2353 | -0.0673 | 0.1679 | 1,614.7637 | 0.180351 | -420.429782 | -420.419047 | -420.418103 | -420.466227 | 38.133 | CCC(C)NC(=N)C=O | CCC(C)NC(=N)C=O | true | CCC(C)CC(C)CC | 128.175 | 36.6794 | 0.55067 | 2 | 2 | |
68,679 | 2.33208 | 1.83544 | 1.50818 | 1.6446 | 68.16 | -0.2536 | -0.0224 | 0.2313 | 957.0604 | 0.135487 | -458.958064 | -458.950194 | -458.94925 | -458.990231 | 29.935 | CC12COCC(O1)C2=O | CC12COCC(O1)C2=O | true | CC1C2CCCC1(C)C2 | O=C1C2COCC1O2 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
104,027 | 3.07101 | 1.11828 | 1.07014 | 0.1612 | 91.25 | -0.2579 | 0.0791 | 0.337 | 1,319.7972 | 0.230046 | -352.364854 | -352.355577 | -352.354633 | -352.398395 | 37.24 | CCC1(C)CC2CC2C1 | CCC1(C)CC2CC2C1 | true | CCC1(C)CC2CC2C1 | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
82,710 | 2.3243 | 2.08951 | 1.60146 | 4.029 | 74.5 | -0.2311 | -0.006 | 0.2251 | 918.5001 | 0.149321 | -401.920456 | -401.913295 | -401.912351 | -401.95183 | 28.565 | CC1C2CN3C2C1C3=O | CC1C2CN3C(=O)C1C23 | false | CC1C2CC3C(C)C1C23 | O=C1C2CC3CN1C32 | 123.155 | 31.645 | 0.0929 | 1 | 0 |
23,800 | 4.00341 | 1.86485 | 1.27223 | 2.2867 | 56.01 | -0.2503 | -0.0691 | 0.1811 | 830.4303 | 0.073566 | -438.719817 | -438.713897 | -438.712953 | -438.75003 | 22.239 | FC1=CC(=O)NN=C1 | O=c1cc(F)cn[nH]1 | false | CC1CCCC(C)C1 | O=c1cccn[nH]1 | 114.079 | 24.8157 | -0.091 | 2 | 1 |
29,567 | 2.40256 | 1.80742 | 1.03146 | 8.0947 | 69.94 | -0.1907 | -0.0115 | 0.1792 | 1,057.297 | 0.101436 | -473.860315 | -473.852328 | -473.851384 | -473.892447 | 30.573 | OC1=CNC=C(O)C1=O | O=c1c(O)c[nH]cc1O | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 127.099 | 30.3923 | -0.2139 | 3 | 3 |
131,374 | 3.62471 | 1.65021 | 1.13396 | 1.9719 | 65.54 | -0.2101 | 0.0027 | 0.2128 | 964.0854 | 0.093295 | -448.952003 | -448.945178 | -448.944234 | -448.983029 | 26.184 | OC1=NNC2=C1NC=N2 | Oc1n[nH]c2nc[nH]c12 | false | CC1CCC2CCCC12 | c1nc2[nH]ncc2[nH]1 | 124.103 | 29.9042 | -0.0084 | 3 | 3 |
128,610 | 2.73928 | 1.24564 | 0.8665 | 4.4501 | 67.52 | -0.2382 | -0.0107 | 0.2275 | 1,280.4364 | 0.123303 | -474.991176 | -474.982322 | -474.981378 | -475.025471 | 31.049 | COC1=CON=C1CO | COc1conc1CO | false | CCC1CCCC1CC | c1cnoc1 | 129.115 | 28.9778 | 0.1755 | 4 | 1 |
13,927 | 3.70878 | 1.79484 | 1.48229 | 4.0841 | 61.61 | -0.2498 | 0.0209 | 0.2706 | 856.6418 | 0.119519 | -399.790369 | -399.783098 | -399.782154 | -399.822482 | 25.872 | O=C1NCC11COC1 | O=C1NCC12COC2 | false | CC1CCC12CCC2 | O=C1NCC12COC2 | 113.116 | 26.2617 | -0.8672 | 2 | 1 |
55,382 | 2.4401 | 1.38905 | 1.0469 | 3.4252 | 81.86 | -0.2274 | 0.0207 | 0.2481 | 1,213.8532 | 0.17109 | -403.208477 | -403.198897 | -403.197952 | -403.243556 | 34.919 | CC1=CCCC1C(N)=O | CC1=CCCC1C(N)=O | true | CC(C)C1CCCC1C | C1=CCCC1 | 125.171 | 35.6754 | 0.828 | 1 | 1 |
124,614 | 2.45718 | 1.39362 | 1.11151 | 4.7613 | 81.16 | -0.2421 | 0.0078 | 0.2499 | 1,202.2259 | 0.170973 | -399.348114 | -399.338753 | -399.337809 | -399.38268 | 34.119 | CC(C)N1N=NC=C1C | Cc1cnnn1C(C)C | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 125.175 | 35.144 | 1.16742 | 3 | 0 |
64,766 | 3.59278 | 1.09615 | 1.02712 | 3.6526 | 77.46 | -0.2609 | 0.0013 | 0.2622 | 1,210.0965 | 0.147576 | -401.978095 | -401.969405 | -401.968461 | -402.011734 | 32.58 | OC1(CC#N)CCC=C1 | N#CCC1(O)C=CCC1 | false | CCCC1(C)CCCC1 | C1=CCCC1 | 123.155 | 33.5538 | 0.98118 | 2 | 1 |
79,367 | 3.07998 | 1.4663 | 1.13935 | 1.6578 | 84.26 | -0.2318 | 0.0233 | 0.2551 | 1,106.3199 | 0.146649 | -364.684054 | -364.676141 | -364.675197 | -364.716122 | 31.456 | CC1C2C3CC2(C#C)N13 | C#CC12CC3C1C(C)N32 | false | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
64,835 | 2.98495 | 1.2709 | 1.20929 | 4.6001 | 73.76 | -0.272 | -0.0505 | 0.2216 | 1,084.1993 | 0.110792 | -420.639182 | -420.631002 | -420.630058 | -420.67182 | 30.923 | CC1(OC(=O)C=C1)C#C | C#CC1(C)C=CC(=O)O1 | false | CCC1(C)CCC(C)C1 | O=C1C=CCO1 | 122.123 | 32.47 | 0.4913 | 2 | 0 |
3,079 | 9.73433 | 1.01065 | 0.96884 | 2.1266 | 65.16 | -0.2311 | 0.0791 | 0.3102 | 1,196.3784 | 0.159372 | -326.93544 | -326.927237 | -326.926293 | -326.968496 | 28.743 | OCCCN1CC1 | OCCCN1CC1 | true | CCCCC1CC1 | C1CN1 | 101.149 | 28.1428 | -0.3156 | 2 | 1 |
108,017 | 3.79704 | 1.51791 | 1.36926 | 1.9487 | 69.83 | -0.2192 | 0.0592 | 0.2784 | 957.5287 | 0.137578 | -417.891693 | -417.88472 | -417.883776 | -417.923067 | 27.852 | OCC12NC3C4C1N4C23 | OCC12NC3C4C1N4C32 | false | CCC12CC3C4C(C31)C42 | N1C2C3C1C1C2N31 | 124.143 | 29.9435 | -1.8621 | 3 | 2 |
2,984 | 4.63289 | 1.99893 | 1.48613 | 3.9166 | 50.79 | -0.2884 | -0.0014 | 0.287 | 767.9309 | 0.088897 | -360.485033 | -360.477952 | -360.477008 | -360.516589 | 24.206 | OC(C#N)C1CO1 | N#CC(O)C1CO1 | false | CCC(C)C1CC1 | C1CO1 | 99.089 | 21.3598 | -0.73032 | 3 | 1 |
13,787 | 3.70748 | 1.39001 | 1.08032 | 4.0789 | 66.57 | -0.2537 | 0.0013 | 0.2549 | 1,094.8886 | 0.140338 | -400.997838 | -400.988882 | -400.987938 | -401.032209 | 31.039 | CC(=O)N1CC1CO | CC(=O)N1CC1CO | true | CCC1CC1C(C)C | C1CN1 | 115.132 | 28.2608 | -0.7906 | 2 | 1 |
54,091 | 1.91869 | 1.62088 | 0.94141 | 2.6824 | 64.37 | -0.2656 | -0.0652 | 0.2004 | 1,175.1475 | 0.111726 | -491.150055 | -491.14108 | -491.140136 | -491.18467 | 31.358 | NC(=O)N(CC=O)C=O | NC(=O)N(C=O)CC=O | false | CCCC(CC)C(C)C | 130.103 | 28.4174 | -1.2776 | 3 | 1 | |
32,727 | 2.88774 | 0.99823 | 0.79031 | 1.6996 | 90.66 | -0.189 | 0.0514 | 0.2404 | 1,530.5255 | 0.19434 | -367.266637 | -367.256592 | -367.255647 | -367.302687 | 36.597 | CCCC1=C(C)C=CN1 | CCCc1[nH]ccc1C | false | CCCC1CCCC1C | c1cc[nH]c1 | 123.199 | 39.5247 | 2.27562 | 0 | 1 |
91,559 | 2.693 | 1.25389 | 1.01803 | 0.6407 | 87.72 | -0.247 | 0.0522 | 0.2992 | 1,256.5537 | 0.181202 | -349.898366 | -349.889095 | -349.888151 | -349.9324 | 35.68 | CC1CC2CC12CC#C | C#CCC12CC1CC2C | false | CCCC12CC1CC2C | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
35,336 | 4.68135 | 0.97865 | 0.93247 | 3.3986 | 69.1 | -0.2645 | -0.0078 | 0.2567 | 1,242.11 | 0.123928 | -437.850052 | -437.842032 | -437.841088 | -437.883782 | 28.869 | N#CC1CC2(COC2)O1 | N#CC1CC2(COC2)O1 | true | CCC1CC2(CCC2)C1 | C1CC2(COC2)O1 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
4,423 | 3.90408 | 2.09504 | 1.3634 | 2.4227 | 61.38 | -0.2308 | -0.044 | 0.1868 | 818.2583 | 0.085896 | -414.706337 | -414.700173 | -414.699229 | -414.736709 | 23.408 | OC1=NC=CC(=N)O1 | N=c1ccnc(O)o1 | false | CC1CCCC(C)C1 | N=c1ccnco1 | 112.088 | 24.0225 | -0.14033 | 4 | 2 |
116,966 | 4.28167 | 0.5753 | 0.55134 | 1.691 | 84.43 | -0.2342 | 0.045 | 0.2791 | 2,032.5771 | 0.16944 | -403.078154 | -403.067856 | -403.066912 | -403.115396 | 35.845 | OCCC#CCN1CC1 | OCCC#CCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 125.171 | 35.9188 | -0.3122 | 2 | 1 |
17,688 | 4.67398 | 1.55451 | 1.51351 | 1.8302 | 71.93 | -0.2295 | 0.0881 | 0.3176 | 915.2453 | 0.154165 | -347.722728 | -347.715751 | -347.714807 | -347.754268 | 27.508 | C1CC1C12CC(C1)O2 | C1CC1C12CC(C1)O2 | true | C1CC1C12CC(C1)C2 | C1CC1C12CC(C1)O2 | 110.156 | 29.562 | 1.3278 | 1 | 0 |
23,763 | 3.31816 | 2.31026 | 1.36198 | 3.2971 | 66.03 | -0.1954 | -0.0313 | 0.164 | 820.0953 | 0.097817 | -402.78862 | -402.78239 | -402.781446 | -402.818915 | 24.341 | FC1=CC=CNC1=N | N=c1[nH]cccc1F | false | CC1CCCCC1C | N=c1cccc[nH]1 | 112.107 | 26.6054 | 0.63327 | 1 | 2 |
124,546 | 2.6011 | 1.28295 | 1.05682 | 0.8796 | 73.77 | -0.2302 | 0.0012 | 0.2314 | 1,207.449 | 0.148271 | -435.282647 | -435.273553 | -435.272609 | -435.31752 | 33.218 | CC(C)C1=NNN=C1O | CC(C)c1n[nH]nc1O | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 127.147 | 32.1365 | 0.6337 | 3 | 2 |
20,075 | 4.96228 | 1.24001 | 1.06576 | 1.8075 | 74.65 | -0.2607 | 0.0825 | 0.3432 | 1,141.3896 | 0.178706 | -348.999669 | -348.991782 | -348.990838 | -349.033102 | 29.17 | C1OC1C1CCCC1 | C1CCC(C2CO2)C1 | false | C1CCC(C2CC2)C1 | C1CCC(C2CO2)C1 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
57,642 | 3.18276 | 0.99068 | 0.94039 | 5.0783 | 72.53 | -0.2931 | 0.0256 | 0.3186 | 1,310.8149 | 0.14517 | -439.072231 | -439.062614 | -439.06167 | -439.107267 | 34.84 | CC(O)(CC1CO1)C#N | CC(O)(C#N)CC1CO1 | false | CCC(C)(C)CC1CC1 | C1CO1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
10,251 | 2.72066 | 2.09592 | 1.18389 | 1.687 | 63.23 | -0.259 | -0.024 | 0.235 | 942.6024 | 0.10853 | -412.090474 | -412.082683 | -412.081739 | -412.122873 | 28.108 | NC(=O)N(C=N)C=N | N=CN(C=N)C(N)=O | false | CCC(CC)C(C)C | 114.108 | 28.9898 | -0.41876 | 3 | 3 | |
77,073 | 2.62405 | 1.28401 | 1.19429 | 2.4546 | 77.1 | -0.251 | 0.0366 | 0.2875 | 1,138.4605 | 0.156249 | -422.983597 | -422.973964 | -422.97302 | -423.017261 | 37.07 | CC1(O)CC(C#C)C1O | C#CC1CC(C)(O)C1O | false | CCC1CC(C)(C)C1C | C1CCC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
87,108 | 2.76284 | 1.21157 | 0.97361 | 2.5432 | 71.24 | -0.2478 | -0.0913 | 0.1565 | 1,214.7487 | 0.132113 | -458.962548 | -458.952825 | -458.951881 | -458.997915 | 34.355 | CC1(CC1O)C(=O)C=O | CC1(C(=O)C=O)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
68,512 | 2.66376 | 1.86664 | 1.43828 | 0.4329 | 68.36 | -0.2508 | -0.0069 | 0.2439 | 925.0914 | 0.124498 | -437.83453 | -437.827304 | -437.82636 | -437.865994 | 28.393 | CC12NC(C3OC13)C2=O | CC12NC(C1=O)C1OC12 | false | CC1C2CC1(C)C1CC21 | O=C1C2NC1C1OC21 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
1,152 | 6.02667 | 2.05106 | 2.04718 | 1.2552 | 57.1 | -0.251 | 0.0715 | 0.3224 | 680.1462 | 0.124842 | -345.602096 | -345.595662 | -345.594718 | -345.63177 | 25.692 | OC12CC(O)(C1)C2 | OC12CC(O)(C1)C2 | true | CC12CC(C)(C1)C2 | C1C2CC1C2 | 100.117 | 23.7506 | -0.3539 | 2 | 2 |
120,956 | 4.42009 | 0.854 | 0.82965 | 2.8225 | 78.08 | -0.2439 | 0.0804 | 0.3243 | 1,455.7333 | 0.183791 | -424.198707 | -424.190221 | -424.189276 | -424.232304 | 32.522 | OCCC1CC2CC1O2 | OCCC1CC2CC1O2 | true | CCCC1CC2CC1C2 | C1CC2CC1O2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
117,486 | 2.37037 | 1.05431 | 0.74618 | 0.7784 | 85.67 | -0.2145 | -0.0521 | 0.1624 | 1,573.1095 | 0.17942 | -420.427385 | -420.416206 | -420.415262 | -420.46531 | 38.793 | CCNC(=NC)C(C)=O | CCNC(=NC)C(C)=O | true | CCCC(CC)C(C)C | 128.175 | 37.7167 | 0.2132 | 2 | 1 | |
46,200 | 3.19721 | 1.59522 | 1.22561 | 4.107 | 72.22 | -0.2665 | 0.0025 | 0.269 | 1,009.372 | 0.13768 | -421.797851 | -421.790899 | -421.789955 | -421.829305 | 27.349 | O=C1OCC11C2CC1C2 | O=C1OCC12C1CC2C1 | false | CC1CCC12C1CC2C1 | O=C1OCC12C1CC2C1 | 124.139 | 29.606 | 0.5694 | 2 | 0 |
20,984 | 3.44412 | 2.15367 | 1.34755 | 3.9791 | 64.44 | -0.2173 | 0.0106 | 0.2279 | 881.2511 | 0.11865 | -395.986176 | -395.978214 | -395.977269 | -396.018936 | 28.031 | CN1C(=N)ON=C1C | Cc1noc(=N)n1C | false | CC1CCC(C)C1C | N=c1[nH]cno1 | 113.12 | 26.0657 | -0.19901 | 4 | 1 |
58,175 | 2.24264 | 1.35902 | 0.93112 | 3.0774 | 67.49 | -0.2766 | -0.099 | 0.1777 | 1,227.2797 | 0.120852 | -475.034179 | -475.024312 | -475.023368 | -475.069319 | 34.789 | CC(O)C(O)C(=O)C#N | CC(O)C(O)C(=O)C#N | true | CCC(C)C(C)C(C)C | 129.115 | 28.3076 | -1.17922 | 4 | 2 | |
57,895 | 3.25898 | 0.90908 | 0.88093 | 2.7788 | 84.78 | -0.2411 | 0.0073 | 0.2485 | 1,500.4152 | 0.191801 | -404.365483 | -404.354854 | -404.35391 | -404.4019 | 37.964 | CC(C)C(=O)N1CC1C | CC(C)C(=O)N1CC1C | true | CC(C)C(C)C1CC1C | C1CN1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
129,845 | 4.06007 | 1.07106 | 0.84809 | 1.5304 | 68.14 | -0.2194 | -0.0091 | 0.2103 | 1,257.2948 | 0.102118 | -470.027951 | -470.020047 | -470.019103 | -470.060702 | 29.12 | NC1=CC(NC=O)=NO1 | Nc1cc(NC=O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 127.103 | 30.6021 | -0.1749 | 4 | 2 |
59,781 | 2.95227 | 1.05874 | 0.82937 | 1.3483 | 88.95 | -0.2402 | 0.0824 | 0.3226 | 1,483.12 | 0.230044 | -389.51103 | -389.501327 | -389.500383 | -389.545582 | 37.493 | CC(C)C1CCCOC1 | CC(C)C1CCCOC1 | true | CC(C)C1CCCCC1 | C1CCOCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
62,455 | 3.50635 | 1.17409 | 1.1592 | 3.4624 | 80.28 | -0.2647 | 0.0313 | 0.296 | 1,147.8706 | 0.161936 | -382.084451 | -382.076149 | -382.075205 | -382.117052 | 32.08 | NC1(C#N)C2CCCC12 | N#CC1(N)C2CCCC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2C1 | 122.171 | 33.3624 | 0.63738 | 2 | 1 |
35,270 | 3.35323 | 0.91194 | 0.80897 | 0.7821 | 86.3 | -0.2285 | 0.0347 | 0.2632 | 1,474.3648 | 0.169612 | -365.928806 | -365.919608 | -365.918664 | -365.963373 | 34.645 | C#CC1CN1CC1CC1 | C#CC1CN1CC1CC1 | true | CCC1CC1CC1CC1 | C1CC1CN1CC1 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
54,595 | 2.67325 | 1.42292 | 1.35631 | 2.9637 | 74.67 | -0.2234 | 0.0364 | 0.2598 | 1,061.7955 | 0.160434 | -419.200706 | -419.192146 | -419.191202 | -419.235482 | 32.071 | NC(=O)C12CCN1CC2 | NC(=O)C12CCN1CC2 | true | CC(C)C12CCC1CC2 | C1CN2CCC12 | 126.159 | 32.7324 | -0.6801 | 2 | 1 |
44,995 | 3.66932 | 1.22292 | 1.05161 | 2.8923 | 70.24 | -0.2581 | -0.047 | 0.2111 | 1,104.5925 | 0.112892 | -416.81727 | -416.809766 | -416.808821 | -416.849554 | 28.393 | O=C1CN2CC2(C1)C#N | N#CC12CC(=O)CN1C2 | false | CCC12CC(C)CC1C2 | O=C1CC2CN2C1 | 122.127 | 29.541 | -0.46282 | 3 | 0 |
42,077 | 2.78977 | 1.71011 | 1.17616 | 2.0154 | 72.2 | -0.2483 | -0.0074 | 0.2409 | 1,018.2053 | 0.125302 | -437.825901 | -437.818185 | -437.817241 | -437.857952 | 29.054 | C1OCC#CCN=CO1 | C1#CCOCOC=NC1 | false | C1CCCCCCCC1 | C1#CCOCOC=NC1 | 125.127 | 33.039 | 0.0224 | 3 | 0 |
85,508 | 2.61499 | 1.31232 | 1.00477 | 2.6682 | 68.82 | -0.2651 | -0.0436 | 0.2215 | 1,176.4243 | 0.134763 | -459.022221 | -459.013575 | -459.012631 | -459.056381 | 31.045 | CC1OC(=O)CC1C=O | CC1OC(=O)CC1C=O | true | CCC1CC(C)CC1C | O=C1CCCO1 | 128.127 | 29.725 | 0.1369 | 3 | 0 |
42,969 | 3.35996 | 1.39797 | 1.06498 | 3.7534 | 78.21 | -0.2398 | -0.0699 | 0.1699 | 1,076.4579 | 0.100858 | -399.510871 | -399.503432 | -399.502488 | -399.542807 | 28.493 | O=C1C2NC2C=C1C#C | C#CC1=CC2NC2C1=O | false | CCC1CC2CC2C1C | O=C1C=CC2NC12 | 119.123 | 32.6347 | -0.5309 | 2 | 1 |
90,496 | 2.20578 | 1.67801 | 1.3781 | 2.3301 | 73.56 | -0.2507 | -0.0594 | 0.1913 | 1,031.417 | 0.146651 | -439.048479 | -439.039943 | -439.038998 | -439.081299 | 32.289 | CC12C(C=O)N1CC2O | CC12C(O)CN1C2C=O | false | CCC1C2CC(C)C12C | C1CN2CC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
31,312 | 2.14002 | 1.52349 | 0.91467 | 1.3324 | 83.72 | -0.1993 | -0.0001 | 0.1992 | 1,224.1815 | 0.124121 | -400.749113 | -400.740334 | -400.73939 | -400.783119 | 32.452 | OCC1=C(NC=C1)C#C | C#Cc1[nH]ccc1CO | false | CCC1CCCC1CC | c1cc[nH]c1 | 121.139 | 34.6505 | 0.4883 | 1 | 2 |
28,838 | 3.52499 | 1.29087 | 0.94559 | 6.2863 | 86.21 | -0.2155 | -0.0734 | 0.142 | 1,162.1784 | 0.114258 | -416.839178 | -416.831473 | -416.830529 | -416.87169 | 29.323 | NC1=CN=CC(=O)C=C1 | Nc1ccc(=O)cnc1 | false | CC1CCCC(C)CC1 | O=c1ccccnc1 | 122.127 | 34.9194 | 0.024 | 3 | 1 |
71,938 | 2.59643 | 1.91082 | 1.43138 | 1.7241 | 80.63 | -0.2383 | 0.0765 | 0.3148 | 996.4003 | 0.184556 | -387.080422 | -387.072915 | -387.071971 | -387.112259 | 30.784 | CC12CC3OC(CC1)C23 | CC12CCC3OC(C1)C32 | false | CC12CCC3CC(C1)C32 | C1CC2OC3CC1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
72,579 | 2.15343 | 1.63771 | 1.4817 | 2.8494 | 80.11 | -0.2538 | 0.0328 | 0.2866 | 1,059.5129 | 0.169984 | -403.154148 | -403.14521 | -403.144266 | -403.187286 | 34.251 | CC12CCC1(C)C(=N)O2 | CC12CCC1(C)C(=N)O2 | true | CC1CC2(C)CCC12C | N=C1OC2CCC12 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
84,628 | 2.32064 | 1.83408 | 1.49239 | 2.7795 | 72.8 | -0.2338 | -0.0176 | 0.2162 | 951.4286 | 0.13733 | -421.832388 | -421.82503 | -421.824086 | -421.86402 | 29.327 | OC1C=CC2CC1C2=O | O=C1C2C=CC(O)C1C2 | false | CC1CCC2CC1C2C | O=C1C2C=CCC1C2 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
98,463 | 2.33048 | 1.28536 | 0.94498 | 2.9073 | 72.04 | -0.2515 | -0.0359 | 0.2156 | 1,295.4773 | 0.156327 | -460.157334 | -460.147465 | -460.146521 | -460.192779 | 35.356 | CCC(=O)C1(CO)CO1 | CCC(=O)C1(CO)CO1 | true | CCC(C)C1(CC)CC1 | C1CO1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
19,722 | 3.76142 | 2.31552 | 2.11661 | 1.9265 | 68.78 | -0.2537 | 0.0899 | 0.3436 | 736.9413 | 0.158024 | -347.802569 | -347.796883 | -347.795939 | -347.831949 | 24.498 | C1CC2CC1C1OC21 | C1CC2CC1C1OC21 | true | C1CC2CC1C1CC21 | C1CC2CC1C1OC21 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
20,133 | 4.69014 | 1.57385 | 1.501 | 1.5729 | 70.62 | -0.2326 | 0.0827 | 0.3154 | 913.7387 | 0.154429 | -347.741122 | -347.734078 | -347.733134 | -347.772504 | 27.569 | C1CC1C1OC2CC12 | C1CC1C1OC2CC21 | false | C1CC1C1CC2CC21 | C1CC1C1OC2CC21 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
84,675 | 2.62798 | 2.05467 | 1.62957 | 2.5114 | 70.64 | -0.2357 | -0.0097 | 0.226 | 875.3041 | 0.138284 | -421.782518 | -421.775871 | -421.774927 | -421.813303 | 27.692 | OC1C=CC2OC3C2C13 | OC1C=CC2OC3C1C23 | false | CC1CCC2CC3C1C23 | C1=CC2OC3C(C1)C23 | 124.139 | 30.7878 | -0.0695 | 2 | 1 |
49,780 | 2.14477 | 1.63502 | 0.98136 | 3.7408 | 79.47 | -0.2172 | -0.0064 | 0.2108 | 1,161.8959 | 0.123938 | -400.744306 | -400.735935 | -400.734991 | -400.778058 | 30.618 | O=CN1C=CCC1C#C | C#CC1CC=CN1C=O | false | CCC1CCCC1CC | C1=CNCC1 | 121.139 | 34.281 | 0.364 | 1 | 0 |
97,105 | 2.541 | 1.36651 | 1.03569 | 0.9293 | 80.44 | -0.237 | 0.0164 | 0.2534 | 1,222.6402 | 0.158147 | -419.166656 | -419.157364 | -419.15642 | -419.201006 | 33.355 | CN=C1OCC11CN1C | CN=C1OCC12CN2C | false | CCC1CCC12CC2C | N=C1OCC12CN2 | 126.159 | 34.672 | -0.2709 | 3 | 0 |
27,719 | 2.98043 | 1.3088 | 0.91064 | 3.6075 | 78.08 | -0.1785 | 0.0133 | 0.1918 | 1,193.6865 | 0.101268 | -432.880925 | -432.872386 | -432.871442 | -432.913635 | 32.238 | NC1=NC(O)=C(N1)C#C | C#Cc1[nH]c(N)nc1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 123.115 | 32.5999 | -0.3212 | 3 | 3 |
89,522 | 2.27645 | 1.71624 | 1.26418 | 2.3512 | 77.26 | -0.2384 | 0.0714 | 0.3098 | 1,089.2229 | 0.182755 | -424.224218 | -424.215537 | -424.214593 | -424.257198 | 33.948 | CC1CC2(O)CCOC12 | CC1CC2(O)CCOC12 | true | CC1CC2(C)CCCC12 | C1CC2CCC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
89,885 | 3.98247 | 0.8681 | 0.80562 | 1.7785 | 70.89 | -0.2603 | -0.0421 | 0.2183 | 1,408.2256 | 0.133056 | -458.931561 | -458.922842 | -458.921897 | -458.965591 | 32.111 | OC1CC2(C1)OC2C=O | O=CC1OC12CC(O)C2 | false | CCC1CC12CC(C)C2 | C1CC2(C1)CO2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
71,595 | 2.04862 | 1.95562 | 1.67408 | 1.5867 | 81.81 | -0.2309 | 0.0824 | 0.3134 | 994.4514 | 0.182983 | -387.061206 | -387.053087 | -387.052143 | -387.093168 | 32.7 | CC12CC3C1OCC23C | CC12COC3C1CC32C | false | CC12CCC3C1CC32C | C1OC2C3CC2C13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
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