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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4,293 | 4.26462 | 2.03656 | 1.37834 | 5.8079 | 56.15 | -0.2572 | -0.0456 | 0.2117 | 797.543 | 0.074002 | -430.750178 | -430.744028 | -430.743084 | -430.780795 | 22.611 | OC1=NC(=N)N=CO1 | N=c1ncoc(O)n1 | false | CC1CCCC(C)C1 | N=c1ncocn1 | 113.076 | 21.8175 | -0.74533 | 5 | 2 |
115,718 | 2.57085 | 1.20169 | 0.98313 | 2.3791 | 82.33 | -0.2485 | 0.0717 | 0.3202 | 1,337.271 | 0.204953 | -425.410452 | -425.400446 | -425.399501 | -425.445219 | 37.428 | COC1CCC1C(C)O | COC1CCC1C(C)O | true | CCC1CCC1C(C)C | C1CCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
50,989 | 1.91442 | 1.63733 | 1.06444 | 5.0163 | 72.32 | -0.2601 | -0.0423 | 0.2178 | 1,146.7782 | 0.134734 | -418.000478 | -417.991364 | -417.99042 | -418.0352 | 32.273 | O=CCC1(CC#N)CN1 | N#CCC1(CC=O)CN1 | false | CCCC1(CCC)CC1 | C1CN1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
115,819 | 2.97475 | 1.12236 | 0.92373 | 1.3925 | 86.51 | -0.2195 | 0.0888 | 0.3084 | 1,385.4853 | 0.205698 | -388.295373 | -388.286076 | -388.285132 | -388.330701 | 35.594 | CCC1CCC2(CC2)O1 | CCC1CCC2(CC2)O1 | true | CCC1CCC2(CC2)C1 | C1COC2(C1)CC2 | 126.199 | 36.363 | 2.108 | 1 | 0 |
47,010 | 2.77387 | 1.8917 | 1.49437 | 4.6898 | 60 | -0.2547 | -0.0044 | 0.2503 | 885.455 | 0.114939 | -494.927674 | -494.92097 | -494.920026 | -494.959015 | 25.507 | O=C1OCC2COC1O2 | O=C1OCC2COC1O2 | true | CC1CCC2CCC1C2 | O=C1OCC2COC1O2 | 130.099 | 25.572 | -0.7153 | 4 | 0 |
83,184 | 2.80579 | 1.49619 | 1.2566 | 2.6031 | 72.56 | -0.2518 | 0.0227 | 0.2744 | 1,047.2451 | 0.149392 | -439.081217 | -439.073464 | -439.07252 | -439.113562 | 30.46 | OC1C2CCC(=N)OC12 | N=C1CCC2C(O)C2O1 | false | CC1CCC2C(C)C2C1 | N=C1CCC2CC2O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
127,536 | 4.74825 | 1.27199 | 1.02936 | 1.5038 | 77.56 | -0.1979 | 0.0056 | 0.2035 | 1,146.3747 | 0.139648 | -414.187459 | -414.179816 | -414.178872 | -414.219914 | 28.387 | CN1N=C2CCNC2=N1 | Cn1nc2c(n1)NCC2 | false | CC1CC2CCCC2C1 | C1Cc2n[nH]nc2N1 | 124.147 | 33.1967 | -0.2169 | 4 | 1 |
97,299 | 3.47531 | 1.092 | 0.83954 | 1.1248 | 82.75 | -0.2317 | -0.0183 | 0.2135 | 1,351.8339 | 0.137211 | -414.214843 | -414.206441 | -414.205497 | -414.248199 | 30.467 | CN=CN1C=NCC1=N | CN=CN1C=NCC1=N | true | CCCC1CCCC1C | N=C1CN=CN1 | 124.147 | 37.3407 | -0.03433 | 3 | 1 |
79,285 | 3.03103 | 1.66499 | 1.50225 | 2.7275 | 66.94 | -0.2223 | -0.0193 | 0.2029 | 907.7988 | 0.127547 | -437.887876 | -437.881363 | -437.880418 | -437.918624 | 26.84 | OC1C2C3NC1C(=O)C23 | O=C1C2NC3C1C3C2O | false | CC1C2CC3C1C3C2C | O=C1C2CC3C(N2)C13 | 125.127 | 28.7055 | -1.4836 | 3 | 2 |
7,877 | 3.86696 | 1.83408 | 1.25358 | 1.9621 | 62.53 | -0.266 | -0.087 | 0.179 | 896.2212 | 0.095907 | -398.688281 | -398.681108 | -398.680164 | -398.719898 | 25.832 | CC1=CC(=O)NC1=O | CC1=CC(=O)NC1=O | true | CC1CC(C)C(C)C1 | O=C1C=CC(=O)N1 | 111.1 | 26.9067 | -0.4109 | 2 | 1 |
111,038 | 2.82647 | 1.22007 | 0.98998 | 2.5434 | 73.81 | -0.2691 | 0.0094 | 0.2785 | 1,196.5571 | 0.137282 | -417.928414 | -417.920375 | -417.919431 | -417.961489 | 30.25 | OCC1N2CC1(C2)C#N | N#CC12CN(C1)C2CO | false | CCC1C2CC1(CC)C2 | C1C2CN1C2 | 124.143 | 30.4928 | -0.81352 | 3 | 1 |
36,293 | 3.84669 | 1.09159 | 1.02869 | 4.5206 | 79.54 | -0.2334 | 0.027 | 0.2604 | 1,215.1601 | 0.161676 | -382.048685 | -382.041035 | -382.040091 | -382.081252 | 29.96 | N#CCN1C2CC1CC2 | N#CCN1C2CCC1C2 | false | CCCC1C2CCC1C2 | C1CC2CC1N2 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
57,241 | 2.78191 | 1.24488 | 1.05858 | 6.1207 | 76 | -0.2832 | -0.0786 | 0.2046 | 1,163.2256 | 0.120289 | -400.741511 | -400.731558 | -400.730613 | -400.776525 | 35.289 | CC(C)(C#N)C(=O)C#C | C#CC(=O)C(C)(C)C#N | false | CCC(C)C(C)(C)CC | 121.139 | 33.234 | 0.73848 | 2 | 0 |
|
64,520 | 2.88591 | 1.71246 | 1.39838 | 2.0517 | 71.18 | -0.2411 | -0.0271 | 0.214 | 954.3459 | 0.134212 | -421.762736 | -421.754963 | -421.754018 | -421.794974 | 29.802 | CC1(C=O)C2C3OC1C23 | CC1(C=O)C2OC3C2C31 | false | CCC1(C)C2CC3C2C31 | C1C2OC3C1C23 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
59,653 | 3.3117 | 1.0683 | 0.97302 | 2.8324 | 74.58 | -0.2487 | 0.0823 | 0.331 | 1,316.055 | 0.181408 | -461.372911 | -461.363209 | -461.362265 | -461.407858 | 35.654 | CC(O)C1OCC(C)O1 | CC1COC(C(C)O)O1 | false | CC1CCC(C(C)C)C1 | C1COCO1 | 132.159 | 31.9678 | 0.1286 | 3 | 1 |
9,001 | 4.63511 | 0.99986 | 0.8686 | 1.4014 | 57.91 | -0.2635 | -0.0906 | 0.1729 | 1,226.8773 | 0.092949 | -435.774192 | -435.765827 | -435.764882 | -435.808644 | 27.525 | O=CCNC(=O)C=O | O=CCNC(=O)C=O | true | CCCCC(C)CC | 115.088 | 25.1377 | -1.4996 | 3 | 1 |
|
18,981 | 4.09713 | 2.1377 | 1.73393 | 2.2176 | 70.27 | -0.2286 | 0.0721 | 0.3007 | 798.3166 | 0.156909 | -347.752117 | -347.746121 | -347.745177 | -347.7819 | 25.098 | C1CC2C3OC2C3C1 | C1CC2C3OC2C3C1 | true | C1CC2C3CC2C3C1 | C1CC2C3OC2C3C1 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
123,615 | 4.17031 | 1.57972 | 1.25089 | 3.865 | 70.23 | -0.2302 | -0.0069 | 0.2234 | 946.9486 | 0.116826 | -412.947701 | -412.941545 | -412.940601 | -412.97815 | 24.749 | C1C2N1CC1=C2N=NN1 | C1c2[nH]nnc2C2CN12 | false | C1CC2CC3CC3C2C1 | C1c2[nH]nnc2C2CN12 | 122.131 | 29.5337 | -0.325 | 3 | 1 |
112,794 | 1.9476 | 1.43599 | 0.98919 | 2.1571 | 79.29 | -0.2459 | -0.0292 | 0.2167 | 1,297.0983 | 0.179821 | -424.225959 | -424.215901 | -424.214957 | -424.26198 | 35.808 | CCC1OC(C)C1C=O | CCC1OC(C)C1C=O | true | CCC1CC(C)C1CC | C1COC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
10,838 | 4.89874 | 1.52011 | 1.21789 | 5.9449 | 61.43 | -0.2778 | 0.0412 | 0.3191 | 969.2532 | 0.131307 | -420.926725 | -420.919205 | -420.918261 | -420.958908 | 27.085 | CC1COC(=O)OC1 | CC1COC(=O)OC1 | true | CC1CCC(C)CC1 | O=C1OCCCO1 | 116.116 | 26.464 | 0.7893 | 3 | 0 |
51,689 | 3.62918 | 0.98885 | 0.83595 | 1.1373 | 67.27 | -0.2606 | -0.0378 | 0.2228 | 1,326.003 | 0.12324 | -475.04046 | -475.03193 | -475.030986 | -475.075504 | 29.633 | N=C1COC(CC=O)O1 | N=C1COC(CC=O)O1 | true | CCCC1CCC(C)C1 | N=C1COCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
44,139 | 3.3125 | 1.09841 | 1.00482 | 3.2435 | 80.75 | -0.2376 | -0.0079 | 0.2296 | 1,255.4081 | 0.159383 | -385.864475 | -385.856459 | -385.855515 | -385.89772 | 31.081 | O=C1CC2C(C3CC3)C12 | O=C1CC2C1C2C1CC1 | false | CC1CC2C1C2C1CC1 | O=C1CC2C1C2C1CC1 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
43,866 | 3.51788 | 1.04607 | 0.90521 | 4.0525 | 74.77 | -0.258 | -0.0379 | 0.2202 | 1,255.2889 | 0.123027 | -400.756963 | -400.748784 | -400.74784 | -400.790568 | 30.423 | O=C1CC2(CC2C#N)C1 | N#CC1CC12CC(=O)C2 | false | CCC1CC12CC(C)C2 | O=C1CC2(CC2)C1 | 121.139 | 30.394 | 0.87918 | 2 | 0 |
132,182 | 3.2887 | 1.42899 | 0.99615 | 4.058 | 55.64 | -0.2657 | -0.0499 | 0.2158 | 1,032.5349 | 0.065904 | -533.831511 | -533.82469 | -533.823746 | -533.863111 | 25.241 | OC1=NC(=O)C(F)=CO1 | O=c1nc(O)occ1F | false | CC1CCC(C)C(C)C1 | O=c1ccocn1 | 131.062 | 24.3958 | -0.1205 | 4 | 1 |
74,810 | 3.45346 | 1.2049 | 1.03929 | 1.2683 | 89.21 | -0.2144 | 0.0221 | 0.2364 | 1,263.6401 | 0.195295 | -367.22061 | -367.211833 | -367.210889 | -367.253353 | 34.942 | CC1=CC2NC2(C)CC1 | CC1=CC2NC2(C)CC1 | true | CC1CCC2(C)CC2C1 | C1=CC2NC2CC1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
84,776 | 2.34934 | 1.54851 | 1.23464 | 3.0292 | 73.79 | -0.2471 | 0.0017 | 0.2488 | 1,062.2346 | 0.136415 | -418.018901 | -418.010274 | -418.00933 | -418.051889 | 32.853 | NC1C=CCC1(O)C#N | N#CC1(O)CC=CC1N | false | CCC1(C)CCCC1C | C1=CCCC1 | 124.143 | 32.2952 | -0.47172 | 3 | 2 |
129,963 | 3.23971 | 1.48229 | 1.01788 | 3.3059 | 70.29 | -0.2068 | -0.0314 | 0.1755 | 1,079.1116 | 0.102779 | -466.228264 | -466.220347 | -466.219403 | -466.260204 | 30.714 | NC1=NC(=[NH2+])[N-]N=C1O | Nc1nc(=[NH2+])[n-]nc1O | false | CC1CCC(C)C(C)C1 | [NH2+]=c1nccn[n-]1 | 127.107 | 26.4896 | -3.6186 | 4 | 3 |
45,241 | 3.45474 | 1.70298 | 1.53224 | 4.3299 | 71.19 | -0.2339 | 0.0056 | 0.2395 | 896.5167 | 0.140911 | -418.002656 | -417.996621 | -417.995677 | -418.032851 | 25.703 | O=C1NC2CN3CC2C13 | O=C1NC2CN3CC2C13 | true | CC1CC2CC3CC2C13 | O=C1NC2CN3CC2C13 | 124.143 | 30.7817 | -1.2012 | 2 | 1 |
50,818 | 3.65174 | 0.99752 | 0.86273 | 5.8086 | 72.15 | -0.2419 | -0.0201 | 0.2218 | 1,330.9471 | 0.136325 | -455.14639 | -455.137647 | -455.136703 | -455.18163 | 30.532 | N=C(NC=O)C1CCO1 | N=C(NC=O)C1CCO1 | true | CCCC(C)C1CCC1 | C1COC1 | 128.131 | 31.2834 | -0.50143 | 3 | 2 |
7,967 | 3.76144 | 1.64991 | 1.19787 | 3.7679 | 68.96 | -0.2417 | -0.0485 | 0.1932 | 984.6653 | 0.130106 | -383.783498 | -383.775755 | -383.774811 | -383.815613 | 28.657 | CC1=CC(=O)C(O)C1 | CC1=CC(=O)C(O)C1 | true | CC1CC(C)C(C)C1 | O=C1C=CCC1 | 112.128 | 29.3878 | 0.2664 | 2 | 1 |
60,064 | 2.84647 | 1.03806 | 0.90402 | 0.9935 | 82.14 | -0.2387 | 0.0698 | 0.3085 | 1,419.6283 | 0.203488 | -425.417361 | -425.406934 | -425.405989 | -425.453119 | 38.647 | CC(O)CC1(C)CCO1 | CC(O)CC1(C)CCO1 | true | CC(C)CC1(C)CCC1 | C1COC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
67,375 | 2.58223 | 1.77647 | 1.7214 | 2.145 | 74.39 | -0.2396 | 0.0201 | 0.2597 | 924.4678 | 0.149951 | -401.933754 | -401.926595 | -401.925651 | -401.964984 | 28.669 | CC12C3CC1N=COC23 | CC12C3CC1C2OC=N3 | false | CC12C3CCCC1C2C3 | C1=NC2CC3C(O1)C23 | 123.155 | 33.367 | 0.8219 | 2 | 0 |
45,365 | 2.65053 | 1.64326 | 1.48682 | 1.9784 | 73.39 | -0.2398 | -0.0162 | 0.2236 | 978.9964 | 0.162285 | -423.07249 | -423.06525 | -423.064306 | -423.10444 | 28.898 | O=C1CC2CCC(C1)O2 | O=C1CC2CCC(C1)O2 | true | CC1CC2CCC(C1)C2 | O=C1CC2CCC(C1)O2 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
115,739 | 2.77212 | 1.05921 | 0.83232 | 2.265 | 79.21 | -0.2395 | 0.0707 | 0.3102 | 1,419.9919 | 0.182217 | -424.182891 | -424.173493 | -424.172548 | -424.218064 | 34.274 | OCC1COC1C1CC1 | OCC1COC1C1CC1 | true | CCC1CCC1C1CC1 | C1CC(C2CC2)O1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
59,076 | 1.94525 | 1.54653 | 1.24117 | 4.7028 | 76.11 | -0.2314 | 0.0221 | 0.2535 | 1,131.9399 | 0.159109 | -419.200599 | -419.191059 | -419.190115 | -419.234671 | 35.683 | CC(O)C1C(N)C1C#N | CC(O)C1C(N)C1C#N | true | CCC1C(C)C1C(C)C | C1CC1 | 126.159 | 32.2492 | -0.53592 | 3 | 2 |
27,601 | 3.41854 | 1.20742 | 0.89227 | 3.6732 | 79.53 | -0.2455 | -0.0515 | 0.1941 | 1,197.87 | 0.103272 | -399.636129 | -399.628911 | -399.627966 | -399.667819 | 27.788 | OC1=CC(=CC=C1)C#N | N#Cc1cccc(O)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 119.123 | 32.8218 | 1.26388 | 2 | 1 |
8,051 | 3.54835 | 1.82176 | 1.51066 | 1.7942 | 71.39 | -0.2523 | 0.0469 | 0.2991 | 873.4813 | 0.129708 | -346.519286 | -346.511968 | -346.511024 | -346.550453 | 28.838 | OC12CC(C1)C2C#C | C#CC1C2CC1(O)C2 | false | CCC1C2CC1(C)C2 | C1C2CC1C2 | 108.14 | 29.9968 | 0.3905 | 1 | 1 |
32,059 | 3.63231 | 1.14182 | 0.87872 | 1.9799 | 78.59 | -0.2062 | -0.0524 | 0.1538 | 1,254.9958 | 0.126482 | -434.090666 | -434.08269 | -434.081746 | -434.123512 | 29.953 | OCC1=CN=CC(=N)N1 | N=c1cncc(CO)[nH]1 | false | CCC1CCCC(C)C1 | N=c1cncc[nH]1 | 125.131 | 30.3652 | -0.61853 | 3 | 3 |
73,281 | 2.33178 | 1.67511 | 1.34951 | 1.4252 | 77.51 | -0.2405 | 0.0774 | 0.3179 | 1,059.5146 | 0.184343 | -424.22119 | -424.213123 | -424.212179 | -424.253262 | 32.637 | OC12CCC1CCOC2 | OC12CCC1CCOC2 | true | CC12CCCCC1CC2 | C1CC2CCC2CO1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
100,116 | 3.44703 | 0.82373 | 0.81723 | 1.673 | 89.24 | -0.2619 | 0.0747 | 0.3366 | 1,594.6413 | 0.226399 | -389.479114 | -389.468134 | -389.46719 | -389.515583 | 40.73 | CCC(C)(C)CC1CO1 | CCC(C)(C)CC1CO1 | true | CCC(C)(C)CC1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
26,829 | 3.5196 | 1.07678 | 0.82879 | 3.6867 | 81.85 | -0.2043 | -0.0401 | 0.1642 | 1,319.7754 | 0.123481 | -437.942195 | -437.93318 | -437.932236 | -437.976462 | 32.184 | CC1=C(O)C=C(N1)C=O | Cc1[nH]c(C=O)cc1O | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 125.127 | 32.582 | 0.84122 | 2 | 2 |
25,494 | 4.09814 | 0.97622 | 0.8532 | 2.6404 | 83.42 | -0.2415 | -0.0297 | 0.2118 | 1,333.9023 | 0.137151 | -384.769254 | -384.761309 | -384.760365 | -384.803747 | 29.123 | O=CCC1=CC=CC=C1 | O=CCc1ccccc1 | false | CCCC1CCCCC1 | c1ccccc1 | 120.151 | 36.21 | 1.428 | 1 | 0 |
79,610 | 2.35918 | 1.79581 | 1.44898 | 3.1535 | 71.76 | -0.2414 | -0.0391 | 0.2023 | 971.5728 | 0.136246 | -421.808103 | -421.800555 | -421.799611 | -421.840141 | 29.236 | CC1C2C3OC3C(=O)C12 | CC1C2C(=O)C3OC3C12 | false | CC1C2CC2C2C(C)C12 | O=C1C2CC2C2OC12 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
63,031 | 3.29472 | 1.22086 | 1.15686 | 1.5486 | 87.07 | -0.2183 | 0.0793 | 0.2976 | 1,207.9904 | 0.193461 | -367.157934 | -367.149024 | -367.148079 | -367.190783 | 35.452 | CC1(C)C2N1CC21CC1 | CC1(C)C2N1CC21CC1 | true | CC1(C)C2CC3(CC3)C21 | C1C2N1CC21CC1 | 123.199 | 36.24 | 1.243 | 1 | 0 |
98,767 | 3.96557 | 1.09834 | 0.95136 | 3.5253 | 77.53 | -0.2269 | 0.0576 | 0.2844 | 1,279.7912 | 0.159731 | -419.201484 | -419.192512 | -419.191568 | -419.235861 | 32.557 | CNC(=O)N1CC2CC12 | CNC(=O)N1CC2CC21 | false | CCC(C)C1CC2CC21 | C1NC2CC12 | 126.159 | 33.0567 | 0.0299 | 1 | 1 |
130,169 | 3.38917 | 1.57396 | 1.08366 | 1.9043 | 78.28 | -0.1896 | 0.0028 | 0.1925 | 1,059.8174 | 0.128055 | -396.952259 | -396.945026 | -396.944082 | -396.983537 | 28.825 | NC1=NNC2=C1C=CC2 | Nc1n[nH]c2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cn[nH]c2C1 | 121.143 | 35.7381 | 0.5612 | 2 | 2 |
11,369 | 4.40107 | 1.4029 | 1.11644 | 3.5403 | 64.01 | -0.2183 | -0.0065 | 0.2118 | 1,020.6427 | 0.119334 | -399.842402 | -399.834843 | -399.833899 | -399.874568 | 27.867 | OCC1=CCC(=O)N1 | O=C1CC=C(CO)N1 | false | CCC1CCC(C)C1 | O=C1CC=CN1 | 113.116 | 27.9285 | -0.6175 | 2 | 2 |
10,232 | 2.73771 | 1.16772 | 0.91252 | 2.1473 | 67.73 | -0.2487 | 0.0692 | 0.3179 | 1,305.0978 | 0.174844 | -423.254516 | -423.244375 | -423.243431 | -423.290238 | 35.126 | COC(CO)CCO | COC(CO)CCO | true | CCCC(CC)CC | 120.148 | 29.5856 | -0.6239 | 3 | 2 |
|
76,246 | 2.11076 | 1.43408 | 1.00316 | 2.6195 | 80.69 | -0.2374 | -0.0283 | 0.2092 | 1,237.6405 | 0.143846 | -401.905868 | -401.896166 | -401.895222 | -401.940498 | 35.085 | CC1N(C)C(C#C)C1=O | C#CC1C(=O)C(C)N1C | false | CCC1C(C)C(C)C1C | O=C1CNC1 | 123.155 | 34.853 | -0.1088 | 2 | 0 |
65,678 | 4.14882 | 1.01376 | 0.95628 | 3.4481 | 74.21 | -0.2453 | 0.0173 | 0.2626 | 1,266.8717 | 0.146054 | -439.027623 | -439.018984 | -439.01804 | -439.061134 | 32.053 | CC1(OC=N)C2COC12 | CC1(OC=N)C2COC21 | false | CCCC1(C)C2CCC21 | C1OC2CC12 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
44,333 | 3.1627 | 1.91384 | 1.53522 | 3.5659 | 72.34 | -0.2215 | 0.0005 | 0.2221 | 869.068 | 0.127843 | -400.779636 | -400.773388 | -400.772444 | -400.809989 | 26.209 | O=C1NC2C3C=CC1C23 | O=C1NC2C3C=CC1C32 | false | CC1CC2C3CCC1C32 | O=C1NC2C3C=CC1C32 | 121.139 | 31.5407 | -0.0832 | 1 | 1 |
95,463 | 2.92038 | 1.10426 | 0.84074 | 3.4688 | 77.9 | -0.2584 | 0.0034 | 0.2619 | 1,339.0777 | 0.148077 | -401.978982 | -401.970169 | -401.969225 | -402.013397 | 32.205 | OC1CCC=C1CC#N | N#CCC1=CCCC1O | false | CCCC1CCCC1C | C1=CCCC1 | 123.155 | 33.5538 | 0.98118 | 2 | 1 |
113,224 | 2.82239 | 1.04445 | 0.91273 | 2.893 | 79.06 | -0.2515 | 0.0803 | 0.3317 | 1,399.3336 | 0.179712 | -424.192138 | -424.182162 | -424.181218 | -424.227467 | 36.144 | CCC1OC1(C)C1CO1 | CCC1OC1(C)C1CO1 | true | CCC1CC1(C)C1CC1 | C1OC1C1CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
128,188 | 4.4423 | 0.95959 | 0.79397 | 4.2472 | 82.68 | -0.2045 | 0.0036 | 0.2081 | 1,391.0633 | 0.124873 | -396.909774 | -396.901059 | -396.900115 | -396.94322 | 32.228 | CNC1=CC(=NN1)C#C | C#Cc1cc(NC)[nH]n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 121.143 | 36.0694 | 0.4327 | 2 | 2 |
48,298 | 3.18582 | 0.86261 | 0.70425 | 2.9778 | 64.57 | -0.3002 | -0.0714 | 0.2288 | 1,468.0382 | 0.085829 | -452.741402 | -452.732039 | -452.731095 | -452.777576 | 30.285 | O=CC(OCC#N)C#N | N#CCOC(C#N)C=O | false | CCCCC(CC)CC | 124.099 | 27.03 | -0.38234 | 4 | 0 |
|
113,069 | 2.05007 | 1.11603 | 0.89434 | 2.6069 | 81.7 | -0.2574 | 0.0732 | 0.3306 | 1,427.9637 | 0.204534 | -425.401731 | -425.391225 | -425.390281 | -425.4373 | 38.601 | CC1C(CO)CC1CO | CC1C(CO)CC1CO | true | CCC1CC(CC)C1C | C1CCC1 | 130.187 | 34.9326 | 0.2432 | 2 | 2 |
42,076 | 2.64157 | 1.66307 | 1.1333 | 2.902 | 79.42 | -0.2341 | 0.006 | 0.2401 | 1,081.614 | 0.149046 | -401.908428 | -401.900394 | -401.89945 | -401.940716 | 30.801 | C1COC=NCC#CC1 | C1#CCN=COCCC1 | false | C1CCCCCCCC1 | C1#CCN=COCCC1 | 123.155 | 36.321 | 0.8285 | 2 | 0 |
64,000 | 3.1238 | 1.12929 | 1.01599 | 2.7937 | 78.64 | -0.2314 | -0.0666 | 0.1648 | 1,250.9726 | 0.158555 | -419.241745 | -419.232702 | -419.231758 | -419.275344 | 33.9 | CC1(C)CN=C(N1)C=O | CC1(C)CN=C(C=O)N1 | false | CCC1CCC(C)(C)C1 | C1=NCCN1 | 126.159 | 35.5807 | -0.0344 | 3 | 1 |
107,763 | 3.55955 | 1.42098 | 1.37994 | 1.3754 | 76.59 | -0.2252 | 0.0812 | 0.3064 | 1,028.0116 | 0.173397 | -403.131022 | -403.123571 | -403.122627 | -403.162956 | 30.064 | COC12CC3C(C1)N3C2 | COC12CC3C(C1)N3C2 | true | CCC12CC3C(C1)C3C2 | C1C2CC3C1N3C2 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
131,299 | 4.02746 | 1.02259 | 0.91767 | 3.2321 | 65.23 | -0.2519 | -0.0249 | 0.227 | 1,216.4507 | 0.090788 | -448.93225 | -448.924587 | -448.923643 | -448.965664 | 27.145 | OC1=NN(CC#N)N=C1 | N#CCn1ncc(O)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 124.103 | 27.2998 | -0.49272 | 5 | 1 |
105,384 | 2.64099 | 1.22105 | 0.98672 | 4.9098 | 76.75 | -0.2478 | 0.0132 | 0.261 | 1,265.8011 | 0.170104 | -440.29736 | -440.287724 | -440.286779 | -440.331882 | 35.681 | CC1CC1(CO)NC=O | CC1CC1(CO)NC=O | true | CCCC1(CC)CC1C | C1CC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
9,856 | 4.45858 | 0.97054 | 0.93493 | 0.2312 | 83.6 | -0.2409 | 0.0593 | 0.3002 | 1,361.1646 | 0.174917 | -311.841789 | -311.832108 | -311.831164 | -311.877438 | 34.454 | CC#CCC1(C)CC1 | CC#CCC1(C)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 108.184 | 35.408 | 2.1999 | 0 | 0 |
642 | 7.87479 | 2.95258 | 2.68219 | 1.8251 | 53.32 | -0.241 | 0.0696 | 0.3106 | 534.4491 | 0.120166 | -270.389803 | -270.384161 | -270.383217 | -270.418893 | 20.683 | C1CC11COC1 | C1CC12COC2 | false | C1CC2(C1)CC2 | C1CC12COC2 | 84.118 | 22.486 | 0.7968 | 1 | 0 |
10,673 | 2.95986 | 2.03212 | 1.37868 | 2.3895 | 60.51 | -0.2533 | -0.0012 | 0.2521 | 869.5698 | 0.093399 | -398.569287 | -398.561405 | -398.56046 | -398.601493 | 28.939 | NC(=O)C1(CO1)C#C | C#CC1(C(N)=O)CO1 | false | CCC1(C(C)C)CC1 | C1CO1 | 111.1 | 26.7104 | -1.1261 | 2 | 1 |
53,099 | 2.27078 | 1.14772 | 0.95235 | 2.9745 | 82.83 | -0.2413 | 0.0024 | 0.2437 | 1,324.158 | 0.133704 | -380.827653 | -380.817694 | -380.81675 | -380.864106 | 34.082 | CC#CC1C(C#N)N1C | CC#CC1C(C#N)N1C | true | CCCC1C(C)C1CC | C1CN1 | 120.155 | 34.402 | 0.21588 | 2 | 0 |
70,751 | 2.39837 | 1.58044 | 1.17215 | 1.7948 | 81.38 | -0.2326 | 0.0788 | 0.3114 | 1,145.7508 | 0.196344 | -404.33216 | -404.323768 | -404.322824 | -404.36457 | 33.673 | CC12COCCCC1N2 | CC12COCCCC1N2 | true | CC12CCCCCC1C2 | C1COCC2NC2C1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
67,620 | 2.67657 | 1.81613 | 1.44471 | 1.5766 | 82.06 | -0.2151 | 0.0891 | 0.3042 | 1,008.7367 | 0.171557 | -365.975864 | -365.968079 | -365.967135 | -366.007523 | 31.559 | CC12C3CC4N1C4(C)C23 | CC12C3CC4N1C4(C)C32 | false | CC12C3CC4C1C4(C)C32 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
107,132 | 2.77178 | 1.2804 | 1.13454 | 1.9466 | 82.21 | -0.2207 | 0.0714 | 0.2921 | 1,219.6724 | 0.180608 | -387.027168 | -387.018146 | -387.017201 | -387.060697 | 34.975 | CCC12OC1C1(C)CC21 | CCC12OC1C1(C)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
95,302 | 2.55473 | 1.65303 | 1.43251 | 1.3983 | 83.09 | -0.2382 | 0.0729 | 0.3111 | 1,062.3875 | 0.209746 | -388.325245 | -388.317393 | -388.316449 | -388.357058 | 32.458 | CC1CCC2CCC1O2 | CC1CCC2CCC1O2 | true | CC1CCC2CCC1C2 | C1CC2CCC(C1)O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
101,454 | 3.43308 | 0.97473 | 0.80929 | 1.6994 | 75.38 | -0.2497 | 0.0183 | 0.268 | 1,411.1964 | 0.171204 | -440.295277 | -440.285922 | -440.284977 | -440.33007 | 33.87 | CC(CO)C1COC=N1 | CC(CO)C1COC=N1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 129.159 | 34.4818 | 0.0419 | 3 | 1 |
57,030 | 2.23929 | 1.45236 | 1.24482 | 3.1343 | 69.36 | -0.2699 | 0.0049 | 0.2748 | 1,074.5123 | 0.12543 | -434.065547 | -434.057023 | -434.056079 | -434.09912 | 30.906 | NC(C#N)C1COC1=N | N#CC(N)C1COC1=N | false | CCC(C)C1CCC1C | N=C1CCO1 | 125.131 | 30.7571 | -0.53905 | 4 | 2 |
43,482 | 2.38661 | 1.93778 | 1.18446 | 0.9905 | 67.93 | -0.2589 | -0.0203 | 0.2386 | 992.2087 | 0.115134 | -453.972578 | -453.965512 | -453.964568 | -454.004488 | 26.747 | N=C1NC(=O)C2COC12 | N=C1NC(=O)C2COC12 | true | CC1CC(C)C2CCC12 | N=C1NC(=O)C2COC12 | 126.115 | 29.0994 | -0.89153 | 3 | 2 |
41,971 | 2.49228 | 2.05371 | 1.64317 | 0.4379 | 76.66 | -0.2203 | 0.0817 | 0.302 | 922.7674 | 0.175496 | -403.13426 | -403.127463 | -403.126519 | -403.165212 | 28.228 | C1CC2COCC3C1N23 | C1CC2C3COCC1N23 | false | C1CC2CCC3C(C1)C23 | C1CC2C3COCC1N23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
29,746 | 3.43081 | 1.26332 | 0.93132 | 7.3121 | 79.68 | -0.2144 | -0.0469 | 0.1675 | 1,193.6287 | 0.125127 | -434.106984 | -434.098348 | -434.097404 | -434.140304 | 31.036 | CN1C(N)=CN=C1C=O | Cn1c(N)cnc1C=O | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 125.131 | 33.0079 | -0.1852 | 4 | 1 |
73,913 | 2.91214 | 1.3979 | 1.0255 | 5.4602 | 81.84 | -0.2468 | -0.039 | 0.2079 | 1,147.7312 | 0.137278 | -380.882176 | -380.874152 | -380.873208 | -380.914723 | 30.334 | CC1=C(CC2NC12)C#N | CC1=C(C#N)CC2NC12 | false | CCC1CC2CC2C1C | C1=CC2NC2C1 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
60,447 | 3.76475 | 0.58407 | 0.52741 | 0.9602 | 94.42 | -0.245 | 0.0833 | 0.3283 | 2,246.69 | 0.248692 | -390.704454 | -390.692245 | -390.691301 | -390.74305 | 43.769 | CC(C)CCOC(C)C | CC(C)CCOC(C)C | true | CC(C)CCCC(C)C | 130.231 | 40.543 | 2.4575 | 1 | 0 |
|
102,113 | 2.03477 | 1.3578 | 0.99202 | 2.8824 | 76.5 | -0.2361 | -0.0207 | 0.2154 | 1,283.3085 | 0.168007 | -440.247015 | -440.236738 | -440.235794 | -440.28297 | 35.949 | COC(C=O)C1NC1C | COC(C=O)C1NC1C | true | CCC(CC)C1CC1C | C1CN1 | 129.159 | 33.2467 | -0.4394 | 3 | 1 |
4,347 | 3.61887 | 1.92683 | 1.2772 | 0.7892 | 74.63 | -0.2389 | -0.0432 | 0.1957 | 949.4839 | 0.131177 | -342.850759 | -342.842997 | -342.842053 | -342.88381 | 27.475 | CC1=CN=CC(C)=N1 | Cc1cncc(C)n1 | false | CC1CCCC(C)C1 | c1cnccn1 | 108.144 | 31.506 | 1.09344 | 2 | 0 |
50,346 | 3.2642 | 1.40402 | 1.32371 | 2.7414 | 66.91 | -0.2526 | -0.0358 | 0.2167 | 1,002.7385 | 0.137175 | -458.973128 | -458.965934 | -458.964989 | -459.005453 | 27.543 | O=CC1OC2CC1CO2 | O=CC1OC2CC1CO2 | true | CCC1CC2CCC1C2 | C1OC2CC1CO2 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
102,145 | 1.87118 | 1.33071 | 0.90529 | 3.1924 | 82.17 | -0.2405 | 0.0264 | 0.2669 | 1,363.8931 | 0.167807 | -403.145508 | -403.13476 | -403.133816 | -403.182915 | 37.8 | CCN(CC#C)C(C)=O | C#CCN(CC)C(C)=O | false | CCCC(CC)C(C)C | 125.171 | 36.761 | 0.488 | 1 | 0 |
|
16,686 | 3.05538 | 2.29421 | 1.88538 | 3.0731 | 56.7 | -0.2311 | -0.0197 | 0.2113 | 743.8815 | 0.107326 | -419.659993 | -419.653477 | -419.652533 | -419.690568 | 25.116 | OC1C2CC(=O)C1O2 | O=C1CC2OC1C2O | false | CC1CC2CC1C2C | O=C1CC2CC1O2 | 114.1 | 24.2918 | -0.9125 | 3 | 1 |
15,199 | 5.81837 | 0.80199 | 0.77247 | 2.2285 | 72.84 | -0.2593 | 0.0833 | 0.3426 | 1,522.9648 | 0.176219 | -386.111539 | -386.102387 | -386.101443 | -386.14667 | 32.49 | OCCOCC1CC1 | OCCOCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 116.16 | 30.6288 | 0.4053 | 2 | 1 |
43,092 | 3.41293 | 1.74478 | 1.63829 | 2.2593 | 63.11 | -0.2377 | -0.0349 | 0.2028 | 842.8273 | 0.115204 | -457.768339 | -457.762386 | -457.761441 | -457.798649 | 24.367 | O=C1C2CC3OC2C1O3 | O=C1C2CC3OC1C2O3 | false | CC1C2CC3CC1C2C3 | O=C1C2CC3OC1C2O3 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
15,670 | 3.28042 | 1.88575 | 1.33395 | 1.4122 | 69.13 | -0.245 | 0.0179 | 0.2629 | 945.3933 | 0.154025 | -384.935798 | -384.927794 | -384.92685 | -384.968507 | 29.844 | COC1CC=CC1O | COC1CC=CC1O | true | CCC1CCCC1C | C1=CCCC1 | 114.144 | 30.5608 | 0.3222 | 2 | 1 |
68,161 | 3.28883 | 1.37065 | 1.1679 | 3.1645 | 81.94 | -0.2317 | -0.0044 | 0.2272 | 1,125.8658 | 0.183866 | -387.121822 | -387.113665 | -387.112721 | -387.154278 | 32.64 | CC12CC(C1)C(=O)CC2 | CC12CCC(=O)C(C1)C2 | false | CC1CCC2(C)CC1C2 | O=C1CCC2CC1C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
121,796 | 3.3152 | 0.70702 | 0.6704 | 2.4661 | 79.95 | -0.2658 | 0.0343 | 0.3002 | 1,731.0011 | 0.180926 | -420.413939 | -420.402934 | -420.401989 | -420.450387 | 39.315 | CC(N)(CCCO)C#N | CC(N)(C#N)CCCO | false | CCCCC(C)(C)CC | 128.175 | 34.5252 | -0.00012 | 3 | 2 |
|
41,311 | 3.04683 | 2.10736 | 1.75349 | 1.6659 | 76.96 | -0.2295 | 0.0592 | 0.2888 | 855.1983 | 0.162696 | -385.787371 | -385.781334 | -385.78039 | -385.817194 | 26.981 | C1OC23CC4CC2CC134 | C1C2CC34OCC23CC14 | false | C1C2CC34CCC23CC14 | C1C2CC34OCC23CC14 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
95,204 | 2.26011 | 1.76069 | 1.33873 | 2.7934 | 77.01 | -0.2537 | 0.0739 | 0.3276 | 1,061.5376 | 0.18427 | -424.231562 | -424.223284 | -424.222339 | -424.263898 | 33.097 | CC1C2OC2CCC1O | CC1C(O)CCC2OC21 | false | CC1CCC2CC2C1C | C1CCC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
115,798 | 3.67401 | 1.00862 | 0.90096 | 1.1887 | 85.19 | -0.2491 | 0.0832 | 0.3323 | 1,397.1254 | 0.206309 | -388.297938 | -388.288746 | -388.287802 | -388.331478 | 36.267 | CCC1CCC2(O)CC12 | CCC1CCC2(O)CC12 | true | CCC1CCC2(C)CC12 | C1CC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
99,883 | 2.31008 | 1.29343 | 1.04177 | 2.4856 | 76.9 | -0.2631 | 0.0376 | 0.3007 | 1,220.6306 | 0.156267 | -422.962019 | -422.952178 | -422.951234 | -422.996504 | 36.566 | CC(CO)(C#C)C1CO1 | C#CC(C)(CO)C1CO1 | false | CCC(C)(CC)C1CC1 | C1CO1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
8,217 | 5.05653 | 1.0665 | 0.96845 | 2.4479 | 75.55 | -0.241 | -0.0078 | 0.2332 | 1,267.6588 | 0.175663 | -349.021331 | -349.012376 | -349.011432 | -349.056096 | 32.009 | CC(=O)CC1CCC1 | CC(=O)CC1CCC1 | true | CC(C)CC1CCC1 | C1CCC1 | 112.172 | 32.639 | 1.7656 | 1 | 0 |
68,914 | 2.33683 | 1.85304 | 1.26388 | 2.2586 | 79.17 | -0.2377 | 0.0303 | 0.268 | 1,061.1033 | 0.171066 | -403.157753 | -403.149178 | -403.148234 | -403.190396 | 33.395 | CC12CC1(C)OC=NC2 | CC12CN=COC1(C)C2 | false | CC12CCCCC1(C)C2 | C1=NCC2CC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
54,732 | 3.05188 | 1.43083 | 1.39769 | 2.5163 | 70.84 | -0.2295 | 0.0221 | 0.2516 | 997.5727 | 0.136018 | -417.937128 | -417.929147 | -417.928203 | -417.969715 | 30.819 | NC(=O)C1C2C3CC3N12 | NC(=O)C1C2C3CC3N12 | true | CC(C)C1C2C3CC3C12 | C1C2C1N1CC21 | 124.143 | 30.5044 | -1.0734 | 2 | 1 |
51,158 | 3.16465 | 1.24088 | 0.98871 | 5.2646 | 63.99 | -0.2632 | -0.0169 | 0.2463 | 1,139.9574 | 0.099739 | -473.821402 | -473.813489 | -473.812545 | -473.85504 | 28.253 | O=COC12CC1NC2=O | O=COC12CC1NC2=O | true | CCCC12CC1CC2C | O=C1NC2CC12 | 127.099 | 26.4277 | -1.1997 | 3 | 1 |
33,535 | 2.34567 | 1.53048 | 1.16862 | 2.482 | 77.94 | -0.2455 | 0.0304 | 0.2759 | 1,110.5499 | 0.146114 | -401.849105 | -401.840387 | -401.839443 | -401.883006 | 32.364 | C#CC1(COC1)N1CC1 | C#CC1(N2CC2)COC1 | false | CCC1(C2CC2)CCC1 | C1OCC1N1CC1 | 123.155 | 33.956 | -0.2958 | 2 | 0 |
39,201 | 2.71844 | 2.23358 | 1.8849 | 2.3565 | 70.25 | -0.2327 | -0.0065 | 0.2262 | 812.0611 | 0.139697 | -421.800209 | -421.794347 | -421.793403 | -421.83005 | 25.322 | C1OC2C=CC3C1OC23 | C1=CC2C3COC1C2O3 | false | C1CC2CCC3C1CC23 | C1=CC2C3COC1C2O3 | 124.139 | 31.031 | 0.3386 | 2 | 0 |
51,470 | 2.93284 | 1.19234 | 1.08209 | 2.6821 | 78.35 | -0.2275 | -0.0239 | 0.2035 | 1,202.2347 | 0.171703 | -403.136903 | -403.128343 | -403.127398 | -403.171346 | 31.557 | O=CCC1C2CCCN12 | O=CCC1C2CCCN12 | true | CCCC1C2CCCC12 | C1CC2CN2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
52,469 | 4.46641 | 0.58228 | 0.51679 | 3.8694 | 93.78 | -0.2599 | -0.1108 | 0.1492 | 2,018.6433 | 0.085406 | -419.396451 | -419.386673 | -419.385729 | -419.43457 | 31.387 | CC#CC#CC(=O)C=O | CC#CC#CC(=O)C=O | true | CCCCCC(C)CC | 120.107 | 32.297 | -0.2189 | 2 | 0 |
|
56,582 | 3.63564 | 0.98678 | 0.90261 | 4.9073 | 72.11 | -0.2848 | 0.0353 | 0.3201 | 1,309.1987 | 0.146395 | -439.073957 | -439.064633 | -439.063689 | -439.108398 | 33.764 | CC(C#N)C(O)C1CO1 | CC(C#N)C(O)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
109,050 | 3.55978 | 1.12516 | 0.97634 | 1.0914 | 85.26 | -0.2148 | 0.0193 | 0.2341 | 1,298.9968 | 0.183427 | -387.082328 | -387.07375 | -387.072806 | -387.115667 | 33.24 | CCC1=CC2CC2OC1 | CCC1=CC2CC2OC1 | true | CCC1CCC2CC2C1 | C1=CC2CC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
Subsets and Splits