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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,574 | 3.45469 | 0.89678 | 0.75991 | 7.049 | 78.12 | -0.2545 | 0.0117 | 0.2661 | 1,507.6442 | 0.157594 | -419.249632 | -419.239167 | -419.238223 | -419.286327 | 35.838 | CCN(C)C(=O)CC#N | CCN(C)C(=O)CC#N | true | CCCC(C)C(C)CC | 126.159 | 33.541 | 0.37838 | 2 | 0 | |
91,203 | 2.05046 | 1.66316 | 1.59304 | 3.5607 | 67.46 | -0.2697 | -0.0018 | 0.2679 | 988.8355 | 0.134957 | -458.975556 | -458.967109 | -458.966164 | -459.008607 | 31.39 | CC12C(O)CC1OC2=O | CC12C(=O)OC1CC2O | false | CC1CC2CC(C)C12C | O=C1OC2CCC12 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
46,619 | 2.95292 | 1.61027 | 1.10855 | 3.0034 | 79.26 | -0.2459 | 0.0029 | 0.2488 | 1,081.9024 | 0.150596 | -401.977381 | -401.9701 | -401.969156 | -402.009275 | 28.567 | N=C1OCC2=CCCC12 | N=C1OCC2=CCCC12 | true | CC1CCC2CCCC12 | N=C1OCC2=CCCC12 | 123.155 | 34.4857 | 1.33027 | 2 | 1 |
39,099 | 3.4091 | 1.66661 | 1.43007 | 1.9665 | 73.8 | -0.2417 | 0.0771 | 0.3188 | 952.4465 | 0.162408 | -422.986942 | -422.980244 | -422.9793 | -423.017896 | 27.795 | C1C2COC11COCC21 | C1OC23COCC2C1C3 | false | C1CC2C3CCC2(C1)C3 | C1OC23COCC2C1C3 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
124,223 | 4.80031 | 0.95036 | 0.93466 | 2.743 | 71.58 | -0.2491 | 0.008 | 0.2572 | 1,286.831 | 0.125237 | -434.086749 | -434.07841 | -434.077466 | -434.121606 | 29.88 | CC(=N)OC1=CNN=C1 | CC(=N)Oc1cn[nH]c1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.131 | 32.6164 | 0.78567 | 3 | 2 |
66,394 | 2.30083 | 1.50461 | 1.28608 | 5.2359 | 74.33 | -0.2579 | -0.0301 | 0.2277 | 1,056.8194 | 0.123324 | -400.758962 | -400.750599 | -400.749655 | -400.792058 | 30.743 | CC12C(CC1=O)C2C#N | CC12C(=O)CC1C2C#N | false | CCC1C2CC(C)C12C | O=C1CC2CC12 | 121.139 | 30.324 | 0.73508 | 2 | 0 |
55,788 | 4.65326 | 0.91847 | 0.77517 | 4.0259 | 73.33 | -0.2105 | 0.018 | 0.2285 | 1,410.9471 | 0.136706 | -455.184762 | -455.175919 | -455.174975 | -455.219057 | 31.936 | NC(=O)NC1=CCOC1 | NC(=O)NC1=CCOC1 | true | CC(C)CC1CCCC1 | C1=CCOC1 | 128.131 | 31.6211 | -0.4312 | 2 | 2 |
129,560 | 3.35616 | 1.12511 | 1.04105 | 5.2558 | 67.55 | -0.2679 | -0.0209 | 0.2469 | 1,150.1217 | 0.103466 | -429.044826 | -429.036922 | -429.035978 | -429.078294 | 28.22 | NC(C#N)C1=CNN=N1 | N#CC(N)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 123.119 | 28.9241 | -0.67192 | 4 | 2 |
104,740 | 2.01278 | 1.1743 | 0.99071 | 0.9312 | 92.89 | -0.2369 | 0.0517 | 0.2886 | 1,391.4586 | 0.203249 | -351.122721 | -351.112107 | -351.111163 | -351.15824 | 39.848 | CCC1(CC)CC1C#C | C#CC1CC1(CC)CC | false | CCC1CC1(CC)CC | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
50,031 | 3.18438 | 1.27367 | 1.05728 | 4.1983 | 64.39 | -0.2727 | -0.0303 | 0.2424 | 1,098.1867 | 0.100142 | -473.82791 | -473.820098 | -473.819154 | -473.860895 | 27.655 | O=CN1CC11COC1=O | O=CN1CC12COC2=O | false | CCC1CC12CCC2C | O=C1OCC12CN2 | 127.099 | 26.46 | -1.246 | 3 | 0 |
45,861 | 2.6402 | 1.82172 | 1.2084 | 2.1255 | 70.72 | -0.2542 | -0.0285 | 0.2257 | 994.3072 | 0.127443 | -434.09055 | -434.083211 | -434.082267 | -434.122475 | 28.129 | O=C1NC=NCC11CN1 | O=C1NC=NCC12CN2 | false | CC1CCCCC12CC2 | O=C1NC=NCC12CN2 | 125.131 | 32.2354 | -1.5135 | 3 | 2 |
15,427 | 4.92561 | 0.85108 | 0.78307 | 1.2181 | 83.57 | -0.219 | 0.0892 | 0.3082 | 1,572.7636 | 0.210818 | -330.306256 | -330.296381 | -330.295436 | -330.341481 | 35.623 | CCCC1CN1CC | CCCC1CN1CC | true | CCCC1CC1CC | C1CN1 | 113.204 | 35.943 | 1.4906 | 1 | 0 |
5,074 | 3.2493 | 1.98654 | 1.24525 | 1.1408 | 67.68 | -0.1629 | 0.0596 | 0.2225 | 937.8787 | 0.130251 | -379.950642 | -379.941762 | -379.940818 | -379.983576 | 32.045 | CC1=C(O)NC=C1N | Cc1c(N)c[nH]c1O | false | CC1CCC(C)C1C | c1cc[nH]c1 | 112.132 | 31.6069 | 0.61092 | 2 | 3 |
61,782 | 2.06128 | 1.30715 | 0.84068 | 3.7053 | 76.18 | -0.2544 | 0.0182 | 0.2726 | 1,347.7894 | 0.143604 | -439.040811 | -439.03031 | -439.029365 | -439.076988 | 36.982 | CC(OC=N)C(O)C#C | C#CC(O)C(C)OC=N | false | CCCC(C)C(C)CC | 127.143 | 34.1705 | -0.00733 | 3 | 2 | |
102,991 | 1.9967 | 1.40378 | 1.11866 | 2.2314 | 78.54 | -0.2281 | 0.0359 | 0.264 | 1,202.0552 | 0.155925 | -422.968542 | -422.958431 | -422.957487 | -423.003186 | 37.725 | CCC1(C#C)C(O)C1O | C#CC1(CC)C(O)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
100,485 | 4.59711 | 0.56266 | 0.51946 | 0.7855 | 94.07 | -0.2461 | 0.0425 | 0.2886 | 2,156.9781 | 0.179002 | -349.900952 | -349.889737 | -349.888793 | -349.939564 | 39.517 | CCC(C)C#CCC#C | C#CCC#CC(C)CC | false | CCCCCC(C)CC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
44,685 | 3.37199 | 1.49421 | 1.13918 | 4.8319 | 70.78 | -0.2422 | -0.0041 | 0.2381 | 1,038.4687 | 0.125825 | -437.897208 | -437.889854 | -437.88891 | -437.929316 | 27.987 | O=C1NC2C=CCOC12 | O=C1NC2C=CCOC12 | true | CC1CC2CCCCC12 | O=C1NC2C=CCOC12 | 125.127 | 30.8107 | -0.5602 | 2 | 1 |
69,316 | 3.03219 | 1.3406 | 1.27869 | 3.0655 | 76.22 | -0.2463 | -0.0024 | 0.2439 | 1,102.1515 | 0.156771 | -423.015456 | -423.006491 | -423.005547 | -423.048341 | 34.764 | CC12OC1C(C)(O)C=C2 | CC1(O)C=CC2(C)OC12 | false | CC1(C)CCC2(C)CC12 | C1=CC2OC2C1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
108,051 | 3.68047 | 1.34257 | 1.21013 | 0.6545 | 77.61 | -0.2213 | 0.0595 | 0.2808 | 1,088.8628 | 0.172542 | -403.089971 | -403.082151 | -403.081207 | -403.122296 | 30.947 | OCC12CC3CC(C1)N23 | OCC12CC3CC(C1)N32 | false | CCC12CC3CC(C1)C32 | C1C2CC3CC1N23 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
14,695 | 7.92347 | 0.575 | 0.56471 | 2.7997 | 78.9 | -0.2449 | -0.0262 | 0.2186 | 1,969.7241 | 0.150637 | -347.795322 | -347.785392 | -347.784448 | -347.834172 | 32.918 | CCCC#CCC=O | CCCC#CCC=O | true | CCCCCCCC | 110.156 | 33.365 | 1.3789 | 1 | 0 | |
1,063 | 6.83457 | 1.8199 | 1.57283 | 0.8155 | 62.32 | -0.2185 | 0.0238 | 0.2423 | 799.0433 | 0.126187 | -308.55123 | -308.54462 | -308.543676 | -308.582129 | 24.173 | CCC1=COC=C1 | CCc1ccoc1 | false | CCC1CCCC1 | c1ccoc1 | 96.129 | 28.086 | 1.842 | 1 | 0 |
102,862 | 1.83784 | 1.0876 | 0.73179 | 3.6168 | 74.11 | -0.2596 | -0.0362 | 0.2234 | 1,535.4266 | 0.155326 | -460.198521 | -460.188022 | -460.187077 | -460.236069 | 35.342 | CCC(CC=O)OC=O | CCC(CC=O)OC=O | true | CCCC(CC)CCC | 130.143 | 31.909 | 0.527 | 3 | 0 | |
31,873 | 4.94386 | 1.02007 | 0.85008 | 1.3112 | 71.87 | -0.2362 | -0.0426 | 0.1936 | 1,273.9517 | 0.113857 | -453.995116 | -453.987193 | -453.986248 | -454.028224 | 29.063 | OCC1=CN=C(O)C=N1 | OCc1cnc(O)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 126.115 | 29.6196 | -0.3255 | 4 | 2 |
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 |
65,607 | 3.07822 | 1.26526 | 1.14846 | 0.7004 | 88.21 | -0.2501 | 0.0545 | 0.3046 | 1,181.1634 | 0.181804 | -349.89764 | -349.888779 | -349.887835 | -349.931142 | 34.89 | CC1(CC2CCC12)C#C | C#CC1(C)CC2CCC21 | false | CCC1(C)CC2CCC21 | C1CC2CCC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
3,488 | 5.03366 | 3.65976 | 3.17342 | 0.28 | 51.68 | -0.2448 | 0.068 | 0.3127 | 497.444 | 0.103936 | -344.393241 | -344.388768 | -344.387823 | -344.421219 | 18.624 | C1C2OC3C1OC23 | C1C2OC3C1OC23 | true | C1C2CC3C1CC23 | C1C2OC3C1OC23 | 98.101 | 21.939 | -0.0751 | 2 | 0 |
40,748 | 3.87704 | 1.13731 | 1.0162 | 1.7106 | 75.6 | -0.2272 | 0.0694 | 0.2966 | 1,214.2596 | 0.161233 | -419.119841 | -419.112069 | -419.111125 | -419.152741 | 29.851 | C1NC1C1NC2COC12 | C1NC1C1NC2COC21 | false | C1CC2C1CC2C1CC1 | C1NC1C1NC2COC21 | 126.159 | 32.2424 | -1.3026 | 3 | 2 |
48,057 | 3.59129 | 0.93409 | 0.79404 | 1.8317 | 66.43 | -0.2525 | -0.1218 | 0.1307 | 1,363.0546 | 0.083573 | -456.540887 | -456.531312 | -456.530368 | -456.576911 | 31.798 | O=CC(=O)C(=O)CC#C | C#CCC(=O)C(=O)C=O | false | CCCC(C)C(C)CC | 124.095 | 29.528 | -0.6532 | 3 | 0 | |
61,692 | 2.17257 | 1.26581 | 1.02478 | 3.5564 | 79.75 | -0.2664 | -0.0033 | 0.2631 | 1,232.1462 | 0.119248 | -400.661677 | -400.651698 | -400.650754 | -400.696501 | 36.03 | CC(OC=N)(C#C)C#C | C#CC(C)(C#C)OC=N | false | CCCC(C)(CC)CC | 121.139 | 35.9397 | 0.63517 | 2 | 1 | |
63,024 | 2.29467 | 1.83198 | 1.40566 | 1.916 | 72.01 | -0.2545 | 0.0155 | 0.2701 | 993.9784 | 0.14744 | -439.089011 | -439.080811 | -439.079867 | -439.121391 | 32.299 | CC1(O)C2CC2OC1=N | CC1(O)C(=N)OC2CC21 | false | CC1CC2CC2C1(C)C | N=C1CC2CC2O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
25,369 | 4.01199 | 1.07487 | 0.84775 | 5.3088 | 76.23 | -0.2709 | -0.0961 | 0.1748 | 1,229.7276 | 0.077986 | -435.535399 | -435.528133 | -435.527189 | -435.567692 | 25.835 | O=CC1=CC=C(O1)C#N | N#Cc1ccc(C=O)o1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 121.095 | 28.8105 | 0.96378 | 3 | 0 |
72,842 | 2.62836 | 1.53454 | 1.32555 | 4.5572 | 67.57 | -0.236 | -0.0344 | 0.2016 | 1,013.2269 | 0.135583 | -458.963496 | -458.955518 | -458.954574 | -458.996114 | 30.309 | OC12COC1C(=O)CC2 | O=C1CCC2(O)COC12 | false | CC1CCC2(C)CCC12 | O=C1CCC2COC12 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
57,240 | 2.78234 | 1.24268 | 1.05642 | 3.459 | 75.96 | -0.2831 | -0.0892 | 0.1939 | 1,164.2832 | 0.119915 | -400.734819 | -400.724796 | -400.723852 | -400.769816 | 35.592 | CC(C)(C#C)C(=O)C#N | C#CC(C)(C)C(=O)C#N | false | CCC(C)C(C)(C)CC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
57,308 | 3.08692 | 0.95646 | 0.88031 | 5.8627 | 79.94 | -0.2644 | -0.0332 | 0.2312 | 1,408.9952 | 0.167248 | -403.189536 | -403.178928 | -403.177984 | -403.225653 | 38.101 | CC(C)(C)C(=O)CC#N | CC(C)(C)C(=O)CC#N | true | CCCC(C)C(C)(C)C | 125.171 | 34.692 | 1.51528 | 2 | 0 | |
96,250 | 2.23075 | 1.47015 | 1.01823 | 1.3116 | 86.9 | -0.2361 | 0.0096 | 0.2457 | 1,264.4659 | 0.207599 | -388.28871 | -388.279874 | -388.27893 | -388.321721 | 35.053 | CC1CCC=CCOC1 | CC1CCC=CCOC1 | true | CC1CCCCCCC1 | C1=CCOCCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
55,771 | 4.12149 | 0.99162 | 0.92646 | 3.7347 | 77.13 | -0.2311 | 0.0545 | 0.2856 | 1,319.193 | 0.160076 | -419.217612 | -419.208765 | -419.20782 | -419.251771 | 33.598 | NC(=O)NC12CC1CC2 | NC(=O)NC12CCC1C2 | false | CC(C)CC12CCC1C2 | C1CC2CC12 | 126.159 | 32.7911 | 0.2072 | 1 | 2 |
30,123 | 3.88697 | 1.19761 | 1.05327 | 1.6857 | 72.3 | -0.2266 | -0.0046 | 0.222 | 1,131.8644 | 0.125452 | -437.894352 | -437.886796 | -437.885852 | -437.926806 | 28.744 | OC1CC1C1=CN=CO1 | OC1CC1c1cnco1 | false | CC1CC1C1CCCC1 | c1ncc(C2CC2)o1 | 125.127 | 29.8678 | 0.5228 | 3 | 1 |
75,610 | 1.87357 | 1.83687 | 1.2043 | 1.3558 | 64.37 | -0.2501 | -0.0424 | 0.2077 | 1,062.4013 | 0.1319 | -496.091862 | -496.082046 | -496.081102 | -496.125955 | 35.851 | CC1(O)C(O)C(=O)C1O | CC1(O)C(O)C(=O)C1O | true | CC1C(C)C(C)(C)C1C | O=C1CCC1 | 132.115 | 27.6444 | -1.9581 | 4 | 3 |
27,331 | 3.32485 | 1.36526 | 0.96881 | 3.0485 | 74.35 | -0.1975 | -0.009 | 0.1885 | 1,134.1372 | 0.11425 | -453.976855 | -453.969081 | -453.968137 | -454.008752 | 30.624 | NC1=COC(O)=CC1=N | N=c1cc(O)occ1N | false | CC1CCC(C)C(C)C1 | N=c1ccocc1 | 126.115 | 30.6399 | 0.04687 | 4 | 3 |
77,410 | 2.56092 | 1.66619 | 1.35612 | 2.527 | 72.08 | -0.2305 | 0.0506 | 0.2811 | 1,007.3121 | 0.146385 | -439.009288 | -439.000811 | -438.999867 | -439.041654 | 33.12 | CC12C(O)C1(O)C1CN21 | CC12C(O)C1(O)C1CN12 | false | CC1C2(C)C3CC3C12C | C1C2C1N1CC21 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
102,095 | 2.05503 | 1.36471 | 1.04303 | 2.7873 | 72.69 | -0.2387 | -0.0319 | 0.2068 | 1,239.8006 | 0.155219 | -460.136881 | -460.126756 | -460.125811 | -460.172716 | 35.912 | COC(C=O)C1(O)CC1 | COC(C=O)C1(O)CC1 | true | CCC(CC)C1(C)CC1 | C1CC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
78,759 | 2.55271 | 1.55992 | 1.26594 | 0.906 | 74.76 | -0.2492 | 0.0691 | 0.3182 | 1,063.9622 | 0.157948 | -422.975963 | -422.967453 | -422.966509 | -423.008293 | 33.911 | CC12CC3(O)C(C13)C2O | CC12CC3(O)C(C1O)C23 | false | CC1C2C3C1(C)CC23C | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
37,627 | 2.66908 | 2.12151 | 1.92779 | 0.0988 | 82.73 | -0.244 | 0.0902 | 0.3342 | 874.6644 | 0.188274 | -349.95473 | -349.948676 | -349.947731 | -349.984598 | 27.488 | C1C2C3C4C3C1CCC24 | C1CC2C3CC1C1C2C31 | false | C1CC2C3CC1C1C2C31 | C1CC2C3CC1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
95,561 | 2.32958 | 1.56503 | 1.04528 | 2.7178 | 83.81 | -0.2269 | -0.0114 | 0.2155 | 1,198.8439 | 0.183392 | -387.126775 | -387.117942 | -387.116998 | -387.160238 | 33.888 | CC1CCC=CCC1=O | CC1CCC=CCC1=O | true | CC1CCCCCC1C | O=C1CC=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
24,984 | 4.71259 | 1.27857 | 1.02486 | 5.3992 | 67.93 | -0.1881 | 0.0345 | 0.2226 | 1,093.3236 | 0.11597 | -453.981773 | -453.974727 | -453.973783 | -454.013284 | 26.994 | O=C1NC2=C(CCN2)O1 | O=c1[nH]c2c(o1)CCN2 | false | CC1CC2CCCC2C1 | O=c1[nH]c2c(o1)CCN2 | 126.115 | 31.5224 | -0.0641 | 3 | 2 |
30,170 | 4.41632 | 1.22768 | 0.99689 | 1.4909 | 82.65 | -0.1689 | 0.057 | 0.2259 | 1,198.3293 | 0.162675 | -382.101949 | -382.094137 | -382.093193 | -382.134124 | 31.067 | CC1CC2=C(NC=C2)N1 | CC1Cc2cc[nH]c2N1 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)NCC2 | 122.171 | 37.5814 | 1.3712 | 1 | 2 |
37,091 | 2.17333 | 2.05062 | 1.31975 | 0.7319 | 72.2 | -0.2528 | 0.0702 | 0.323 | 989.2664 | 0.134756 | -421.735914 | -421.728428 | -421.727484 | -421.767754 | 29.467 | C1CC11C2OC2C11CO1 | C1CC12C1OC1C21CO1 | false | C1C2C1C1(CC1)C21CC1 | C1CC12C1OC1C21CO1 | 124.139 | 29.011 | 0.3166 | 2 | 0 |
79,592 | 2.23716 | 1.89648 | 1.25222 | 3.0971 | 76.31 | -0.2499 | -0.0282 | 0.2218 | 1,029.5976 | 0.147524 | -401.900627 | -401.892533 | -401.891588 | -401.93329 | 30.786 | CC1C2C3NC3(C=O)C12 | CC1C2C3NC3(C=O)C12 | true | CCC12CC1C1C(C)C12 | C1C2C1C1NC21 | 123.155 | 31.8627 | -0.2084 | 2 | 1 |
90,785 | 3.86503 | 1.32765 | 1.22082 | 1.4904 | 81.93 | -0.2203 | 0.0917 | 0.312 | 1,124.2569 | 0.183125 | -387.074549 | -387.066437 | -387.065493 | -387.106637 | 32.596 | CC1OC2C3C1CC23C | CC1OC2C3C1CC23C | true | CC1CC2C3C1CC23C | C1OC2C3CC1C32 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
47,370 | 2.29445 | 1.49653 | 1.20102 | 4.5882 | 72.01 | -0.2526 | -0.0305 | 0.2222 | 1,081.6322 | 0.138013 | -418.041829 | -418.033789 | -418.032845 | -418.074811 | 30.125 | O=C1CCNC(C1)C#N | N#CC1CC(=O)CCN1 | false | CCC1CCCC(C)C1 | O=C1CCNCC1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
101,180 | 3.51123 | 0.95315 | 0.88133 | 1.3884 | 86.52 | -0.2582 | 0.0761 | 0.3342 | 1,452.2154 | 0.205934 | -388.238803 | -388.229541 | -388.228597 | -388.273211 | 35.578 | CCC(O)C1C2CC1C2 | CCC(O)C1C2CC1C2 | true | CCC(C)C1C2CC1C2 | C1C2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
125,421 | 4.16547 | 1.11692 | 0.88733 | 4.3506 | 74.52 | -0.2247 | -0.011 | 0.2137 | 1,269.539 | 0.126309 | -430.291316 | -430.282678 | -430.281734 | -430.326437 | 31.098 | CC1=NC(=NN1)C(N)=N | Cc1nc(C(=N)N)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 125.135 | 32.1358 | -0.60281 | 3 | 3 |
660 | 5.07767 | 4.68874 | 2.73815 | 0 | 49.61 | -0.2351 | 0.0954 | 0.3304 | 498.9247 | 0.122092 | -307.560718 | -307.555511 | -307.554567 | -307.589116 | 19.679 | C1COCCO1 | C1COCCO1 | true | C1CCCCC1 | C1COCCO1 | 88.106 | 21.638 | 0.0332 | 2 | 0 |
109,802 | 2.88127 | 1.03875 | 0.91764 | 2.4756 | 79.41 | -0.2379 | 0.0573 | 0.2952 | 1,366.3622 | 0.182563 | -424.18366 | -424.174372 | -424.173428 | -424.218219 | 35.321 | OCC1C(O)C1C1CC1 | OCC1C(O)C1C1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CC1 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
54,126 | 3.52512 | 1.33193 | 1.13434 | 12.6133 | 66.17 | -0.1937 | -0.011 | 0.1826 | 1,061.8856 | 0.124957 | -474.966701 | -474.959108 | -474.958164 | -474.999015 | 28.813 | OC1(C2C[NH2+]C12)C([O-])=O | O=C([O-])C1(O)C2C[NH2+]C21 | false | CC(C)C1(C)C2CCC21 | C1[NH2+]C2CC12 | 129.115 | 24.0272 | -3.9572 | 3 | 2 |
37,721 | 2.99156 | 1.99983 | 1.61689 | 0.0833 | 84.2 | -0.2424 | 0.0901 | 0.3324 | 922.4184 | 0.188207 | -349.94106 | -349.934754 | -349.933809 | -349.971604 | 27.595 | C1C2C3C4CCC2C1C34 | C1CC2C3C4CC(C14)C23 | false | C1CC2C3C4CC(C14)C23 | C1CC2C3C4CC(C14)C23 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
93,947 | 3.83567 | 0.87662 | 0.75974 | 0.1239 | 93.15 | -0.2647 | 0.0858 | 0.3505 | 1,608.5534 | 0.230455 | -352.366946 | -352.357493 | -352.356549 | -352.402266 | 36.523 | CC1CCC(C1)C1CC1 | CC1CCC(C2CC2)C1 | false | CC1CCC(C2CC2)C1 | C1CCC(C2CC2)C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
89,675 | 2.97161 | 1.27892 | 1.0719 | 5.351 | 75.09 | -0.2435 | 0.021 | 0.2645 | 1,137.0553 | 0.136132 | -417.98792 | -417.97923 | -417.978285 | -418.02099 | 32.993 | NC12CC1(CC2O)C#N | N#CC12CC(O)C1(N)C2 | false | CCC12CC(C)C1(C)C2 | C1CC2CC12 | 124.143 | 30.2052 | -0.63782 | 3 | 2 |
13,226 | 8.35556 | 0.84045 | 0.81886 | 5.2698 | 72.97 | -0.2769 | -0.056 | 0.2209 | 1,328.0556 | 0.095699 | -361.422527 | -361.415026 | -361.414082 | -361.455545 | 25.558 | N#CC#CC1CCO1 | N#CC#CC1CCO1 | true | CCCCC1CCC1 | C1COC1 | 107.112 | 27.746 | 0.30228 | 2 | 0 |
41,194 | 2.93471 | 1.78957 | 1.62367 | 1.5924 | 75.74 | -0.2355 | 0.0676 | 0.3031 | 920.03 | 0.161265 | -422.925043 | -422.918306 | -422.917362 | -422.955626 | 28.73 | C1CC23CC(OCO2)C13 | C1OC2CC3(CCC23)O1 | false | C1CC2CC3(C1)CCC23 | C1OC2CC3(CCC23)O1 | 126.155 | 30.897 | 0.9118 | 2 | 0 |
68,452 | 2.38168 | 1.95414 | 1.30762 | 3.6601 | 78.71 | -0.2368 | 0.0372 | 0.274 | 1,023.4709 | 0.17349 | -403.19294 | -403.185009 | -403.184065 | -403.224954 | 31.761 | CC12CC(C1)CNC2=O | CC12CC(CNC1=O)C2 | false | CC1CCC2CC1(C)C2 | O=C1NCC2CC1C2 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
96,149 | 2.80781 | 1.4346 | 1.04233 | 1.9437 | 78.69 | -0.2403 | 0.0841 | 0.3244 | 1,193.3669 | 0.183811 | -424.217061 | -424.208844 | -424.207899 | -424.249493 | 32.707 | CC1CC2CC2OCO1 | CC1CC2CC2OCO1 | true | CC1CCCC2CC2C1 | C1CC2CC2OCO1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
103,393 | 2.44391 | 1.46871 | 1.30341 | 1.8593 | 76.28 | -0.2465 | -0.0012 | 0.2453 | 1,092.5277 | 0.158219 | -419.164115 | -419.155047 | -419.154103 | -419.197604 | 34.21 | CCC1(O)C2CN2C1=N | CCC1(O)C(=N)N2CC21 | false | CCC1(C)C(C)C2CC21 | N=C1CC2CN12 | 126.159 | 33.4615 | -0.19743 | 2 | 2 |
25,034 | 4.08536 | 1.12993 | 0.94538 | 3.9567 | 69.74 | -0.2138 | 0.0111 | 0.2249 | 1,191.4625 | 0.114403 | -453.970415 | -453.962856 | -453.961912 | -454.002976 | 28.145 | O=C1NC=C(O1)C1CN1 | O=c1[nH]cc(C2CN2)o1 | false | CC1CCC(C2CC2)C1 | O=c1[nH]cc(C2CN2)o1 | 126.115 | 30.0724 | -0.3878 | 3 | 2 |
87,200 | 2.89651 | 1.06579 | 1.01234 | 5.7531 | 68.25 | -0.2445 | 0.0269 | 0.2714 | 1,250.3902 | 0.147571 | -476.241359 | -476.232542 | -476.231598 | -476.275228 | 33.516 | [NH3+]C1CC1(O)CC([O-])=O | [NH3+]C1CC1(O)CC(=O)[O-] | false | CC(C)CC1(C)CC1C | C1CC1 | 131.131 | 25.8669 | -3.1283 | 3 | 2 |
117,285 | 4.71431 | 0.67765 | 0.59939 | 5.3849 | 78.68 | -0.2445 | 0.0108 | 0.2553 | 1,858.2408 | 0.17054 | -436.526113 | -436.51565 | -436.514706 | -436.562508 | 37.301 | CCCC(=N)NC(N)=O | CCCC(=N)NC(N)=O | true | CCCC(C)CC(C)C | 129.163 | 35.3538 | 0.43207 | 2 | 3 | |
93,871 | 2.08145 | 1.55675 | 1.12075 | 1.5264 | 82.98 | -0.2523 | 0.0403 | 0.2925 | 1,187.3534 | 0.182099 | -387.075422 | -387.065943 | -387.064999 | -387.109484 | 36.278 | CC1CCC(O)C1C#C | C#CC1C(C)CCC1O | false | CCC1C(C)CCC1C | C1CCCC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
5,817 | 3.46281 | 1.56668 | 1.33 | 0.4425 | 71.25 | -0.2498 | 0.0703 | 0.3201 | 1,009.902 | 0.174112 | -386.139359 | -386.130298 | -386.129354 | -386.17191 | 35.487 | CC1(O)CC(C)(O)C1 | CC1(O)CC(C)(O)C1 | true | CC1(C)CC(C)(C)C1 | C1CCC1 | 116.16 | 30.4816 | 0.2822 | 2 | 2 |
46,137 | 4.78243 | 1.04226 | 0.88688 | 2.6916 | 73.69 | -0.2608 | 0.0073 | 0.2681 | 1,251.6215 | 0.124047 | -437.847137 | -437.83896 | -437.838016 | -437.88015 | 30.511 | N=C1COC(CO1)C#C | C#CC1COC(=N)CO1 | false | CCC1CCC(C)CC1 | N=C1COCCO1 | 125.127 | 32.2517 | 0.01227 | 3 | 1 |
81,762 | 3.32614 | 1.2607 | 1.08269 | 3.1276 | 72.71 | -0.2387 | 0.0188 | 0.2575 | 1,112.8292 | 0.123043 | -437.798267 | -437.789706 | -437.788762 | -437.831579 | 32.547 | OC1C2NC2(C#C)C1O | C#CC12NC1C(O)C2O | false | CCC12CC1C(C)C2C | C1CC2NC12 | 125.127 | 30.5013 | -1.9344 | 3 | 3 |
53,747 | 5.18941 | 0.63569 | 0.59444 | 5.5635 | 77.34 | -0.2498 | -0.0386 | 0.2112 | 1,811.1896 | 0.124339 | -437.857734 | -437.848897 | -437.847952 | -437.893434 | 30.87 | [O-]C(=O)C#CC1CC[NH2+]1 | O=C([O-])C#CC1CC[NH2+]1 | false | CC(C)CCC1CCC1 | C1C[NH2+]C1 | 125.127 | 27.9804 | -2.9246 | 2 | 1 |
92,946 | 2.25285 | 1.57006 | 1.32141 | 4.8603 | 77.06 | -0.2471 | -0.0075 | 0.2395 | 1,056.7927 | 0.149259 | -398.135772 | -398.126977 | -398.126033 | -398.168836 | 33.592 | NC1CC=CC1(N)C#N | N#CC1(N)C=CCC1N | false | CCC1(C)CCCC1C | C1=CCCC1 | 123.159 | 34.2638 | -0.50532 | 3 | 2 |
26,645 | 3.3061 | 1.27815 | 0.92628 | 0.6995 | 77.71 | -0.1857 | 0.0149 | 0.2006 | 1,182.0295 | 0.112914 | -416.806262 | -416.797595 | -416.796651 | -416.839108 | 32.992 | NC1=C(O)NC=C1C#C | C#Cc1c[nH]c(O)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 122.127 | 34.8049 | 0.2838 | 2 | 3 |
76,100 | 2.42522 | 1.24076 | 1.01398 | 1.042 | 82.61 | -0.2382 | 0.0382 | 0.2764 | 1,254.6808 | 0.157143 | -385.821558 | -385.812152 | -385.811208 | -385.85623 | 35.118 | OC1C(C#C)C1C1CC1 | C#CC1C(O)C1C1CC1 | false | CCC1C(C)C1C1CC1 | C1CC1C1CC1 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
68,854 | 2.41565 | 1.79487 | 1.38892 | 2.4098 | 78.3 | -0.2374 | 0.0806 | 0.318 | 1,018.0319 | 0.171677 | -403.12274 | -403.114527 | -403.113582 | -403.154764 | 33.24 | CC12CC1(O)CC1NC21 | CC12CC1(O)CC1NC12 | false | CC12CC3CC3C1(C)C2 | C1C2CC2C2NC12 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
3,959 | 7.69349 | 1.97775 | 1.60752 | 1.6896 | 51.18 | -0.2564 | -0.0018 | 0.2546 | 712.6826 | 0.09239 | -356.688211 | -356.681916 | -356.680972 | -356.719275 | 21.63 | OCC1=NNN=C1 | OCc1cn[nH]n1 | false | CCC1CCCC1 | c1cn[nH]n1 | 99.093 | 22.3055 | -0.703 | 3 | 2 |
91,108 | 2.74581 | 1.78986 | 1.44358 | 1.5871 | 80.1 | -0.2385 | 0.0767 | 0.3152 | 999.834 | 0.185781 | -387.09952 | -387.09215 | -387.091206 | -387.13111 | 30.253 | CC1CC2C3COC1C23 | CC1CC2C3COC1C32 | false | CC1CC2C3CCC1C32 | C1CC2C3COC1C23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
70,266 | 3.73114 | 1.10335 | 0.97373 | 3.8904 | 80.13 | -0.2475 | 0.0313 | 0.2788 | 1,243.2767 | 0.160738 | -382.078693 | -382.070428 | -382.069484 | -382.111378 | 31.892 | CC12CN1CC(C2)C#N | CC12CC(C#N)CN1C2 | false | CCC1CC2CC2(C)C1 | C1CC2CN2C1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
93,695 | 3.15378 | 1.16187 | 1.05944 | 1.8329 | 81.74 | -0.2434 | 0.0765 | 0.3199 | 1,277.2217 | 0.205683 | -425.452494 | -425.443133 | -425.442188 | -425.485734 | 37.257 | CC1CCC(C)(O)CO1 | CC1CCC(C)(O)CO1 | true | CC1CCC(C)(C)CC1 | C1CCOCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
34,015 | 3.07477 | 1.38173 | 1.15421 | 3.6487 | 79.03 | -0.2587 | -0.0169 | 0.2418 | 1,088.8991 | 0.138463 | -380.87195 | -380.864362 | -380.863418 | -380.904063 | 29.371 | N#CC12NC1CCC=C2 | N#CC12C=CCCC1N2 | false | CCC12CCCCC1C2 | C1=CC2NC2CC1 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
9,741 | 3.78308 | 1.63134 | 1.55766 | 3.512 | 61.24 | -0.2422 | -0.0305 | 0.2117 | 884.4507 | 0.128564 | -420.886641 | -420.878556 | -420.877612 | -420.91978 | 28.498 | CC1(OCCO1)C=O | CC1(C=O)OCCO1 | false | CCC1(C)CCCC1 | C1COCO1 | 116.116 | 26.373 | -0.0517 | 3 | 0 |
104,598 | 2.27582 | 1.23389 | 1.0285 | 3.1328 | 71.89 | -0.2425 | 0.0509 | 0.2934 | 1,252.3175 | 0.158616 | -456.363454 | -456.353473 | -456.352529 | -456.398818 | 36.453 | NC(=O)NC1(CO)CC1 | NC(=O)NC1(CO)CC1 | true | CCC1(CC(C)C)CC1 | C1CC1 | 130.147 | 31.7699 | -0.8204 | 2 | 3 |
126,183 | 3.98857 | 1.00023 | 0.86413 | 2.1754 | 66.49 | -0.2941 | -0.0758 | 0.2183 | 1,317.339 | 0.12253 | -471.148978 | -471.140229 | -471.139285 | -471.183362 | 30.81 | CCC(O)C1=NON=N1 | CCC(O)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 129.119 | 27.3438 | -0.092 | 5 | 1 |
63,956 | 2.67901 | 1.64432 | 1.47947 | 1.9385 | 76.75 | -0.2396 | 0.0747 | 0.3143 | 1,008.2328 | 0.184043 | -424.243281 | -424.235267 | -424.234323 | -424.275122 | 32.908 | CC1(O)CC2COC1C2 | CC1(O)CC2COC1C2 | true | CC1(C)CC2CCC1C2 | C1CC2CC1CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
70,820 | 2.38048 | 1.66349 | 1.50886 | 1.6033 | 75.7 | -0.2482 | 0.0689 | 0.3171 | 1,005.1215 | 0.157591 | -422.960275 | -422.951652 | -422.950707 | -422.992612 | 34.106 | CC12CC3(O)C1CC23O | CC12CC3(O)C1CC23O | true | CC12CC3(C)C1CC23C | C1C2C3CC2C13 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
59,493 | 2.21661 | 1.1268 | 0.93383 | 3.989 | 83.49 | -0.233 | 0.029 | 0.2621 | 1,374.5342 | 0.181113 | -383.255155 | -383.245179 | -383.244235 | -383.291265 | 36.519 | CC(C)N1CC1CC#N | CC(C)N1CC1CC#N | true | CCCC1CC1C(C)C | C1CN1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
107,213 | 3.66481 | 1.19695 | 1.07148 | 1.5125 | 81.38 | -0.2408 | 0.0736 | 0.3144 | 1,195.8563 | 0.183974 | -387.064854 | -387.056642 | -387.055698 | -387.097484 | 32.859 | OCC12CC1C1CC1C2 | OCC12CC3CC3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2C2CC12 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
42,170 | 2.39894 | 1.37398 | 0.93535 | 4.0787 | 66.84 | -0.3111 | -0.1185 | 0.1926 | 1,150.1053 | 0.062611 | -414.380336 | -414.37146 | -414.370516 | -414.415046 | 29.809 | O=C(C#N)C(C#C)C#N | C#CC(C#N)C(=O)C#N | false | CCC(C)C(CC)CC | 118.095 | 28.556 | -0.14794 | 3 | 0 | |
117,364 | 2.70292 | 0.93317 | 0.74785 | 2.4175 | 80.5 | -0.2393 | 0.0334 | 0.2727 | 1,575.8624 | 0.182784 | -420.416586 | -420.406536 | -420.405592 | -420.453399 | 35.783 | CCNC(=O)CC1CN1 | CCNC(=O)CC1CN1 | true | CCCC(C)CC1CC1 | C1CN1 | 128.175 | 35.0914 | -0.5156 | 2 | 2 |
109,468 | 2.1086 | 1.57934 | 0.95757 | 3.2687 | 82.03 | -0.2067 | 0.0021 | 0.2088 | 1,259.372 | 0.170621 | -403.209392 | -403.199942 | -403.198998 | -403.243661 | 34.98 | CCC1C(=O)NC=C1C | CCC1C(=O)NC=C1C | true | CCC1C(C)CCC1C | O=C1CC=CN1 | 125.171 | 35.6807 | 1.0462 | 1 | 1 |
110,218 | 2.1736 | 1.3194 | 1.18824 | 1.9923 | 79.16 | -0.2234 | 0.0661 | 0.2895 | 1,225.0815 | 0.180089 | -424.188499 | -424.178627 | -424.177683 | -424.22297 | 36.737 | CCC1C2(O)COC12C | CCC1C2(O)COC12C | true | CCC1C2(C)CCC12C | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
115,239 | 4.07242 | 1.00223 | 0.83626 | 2.5456 | 68.98 | -0.2436 | 0.0224 | 0.266 | 1,328.4635 | 0.149003 | -476.250758 | -476.242192 | -476.241248 | -476.284307 | 31.771 | OCC1CNC(=O)CO1 | O=C1COC(CO)CN1 | false | CCC1CCC(C)CC1 | O=C1COCCN1 | 131.131 | 29.8355 | -1.5063 | 3 | 2 |
30,693 | 3.14014 | 1.21212 | 0.94981 | 1.4526 | 78.35 | -0.1864 | 0.0132 | 0.1996 | 1,262.1367 | 0.159598 | -419.228674 | -419.219572 | -419.218628 | -419.263006 | 32.868 | CCN(C)C1=COC=N1 | CCN(C)c1cocn1 | false | CCC(C)C1CCCC1 | c1cocn1 | 126.159 | 35.447 | 1.1307 | 3 | 0 |
40,604 | 3.80607 | 1.16423 | 1.1081 | 1.7857 | 79.03 | -0.228 | 0.058 | 0.2861 | 1,174.5033 | 0.159198 | -385.783328 | -385.775754 | -385.77481 | -385.81585 | 30.286 | C1CC1C1C2C3OC3C12 | C1CC1C1C2C3OC3C12 | true | C1CC1C1C2C3CC3C12 | C1CC1C1C2C3OC3C12 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
48,580 | 4.01683 | 1.22256 | 1.11601 | 1.3744 | 69.64 | -0.2532 | -0.05 | 0.2031 | 1,076.3041 | 0.125096 | -437.899191 | -437.891787 | -437.890843 | -437.931354 | 28.44 | O=CC12CC(C1)C(=O)N2 | O=CC12CC(C1)C(=O)N2 | true | CCC12CC(C)C(C1)C2 | O=C1NC2CC1C2 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
121,774 | 2.76803 | 0.79164 | 0.64077 | 4.323 | 78.16 | -0.2752 | -0.0197 | 0.2555 | 1,722.8636 | 0.146647 | -398.136499 | -398.126323 | -398.125379 | -398.172834 | 34.84 | CCCNC(C#N)C#N | CCCNC(C#N)C#N | true | CCCCC(CC)CC | 123.159 | 33.3077 | 0.40176 | 3 | 1 | |
98,715 | 2.81795 | 1.13446 | 0.94893 | 1.7956 | 76.33 | -0.2496 | 0.0042 | 0.2538 | 1,283.5723 | 0.133645 | -421.812748 | -421.803327 | -421.802382 | -421.847691 | 33.538 | COC(=O)C1CC1C#C | C#CC1CC1C(=O)OC | false | CCC(C)C1CC1CC | C1CC1 | 124.139 | 32.446 | 0.4287 | 2 | 0 |
56,502 | 2.60795 | 1.23539 | 1.0392 | 1.4717 | 83.33 | -0.2553 | 0.0306 | 0.2859 | 1,227.639 | 0.153851 | -385.822444 | -385.81171 | -385.810766 | -385.857396 | 40.103 | CC(C#C)C(C)(O)C#C | C#CC(C)C(C)(O)C#C | false | CCC(C)C(C)(C)CC | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
21,988 | 5.74297 | 1.75406 | 1.34367 | 1.2847 | 44.83 | -0.336 | -0.1356 | 0.2004 | 772.3848 | 0.035547 | -482.546002 | -482.540123 | -482.539178 | -482.577188 | 19.569 | O=N(=O)C1=NON=N1 | O=[N+]([O-])c1nnon1 | false | CC(C)C1CCCC1 | c1nnon1 | 116.036 | 18.7474 | -0.6272 | 6 | 0 |
110,268 | 3.03637 | 1.25627 | 1.02774 | 1.7289 | 76.81 | -0.2178 | 0.0733 | 0.2911 | 1,231.5403 | 0.169917 | -440.187347 | -440.178415 | -440.17747 | -440.220831 | 33.947 | COC1C2C(O)C1N2C | COC1C2C(O)C1N2C | true | CCC1C2C(C)C1C2C | C1C2CC1N2 | 129.159 | 32.1428 | -0.9415 | 3 | 1 |
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