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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
104,304 | 2.77903 | 1.24716 | 1.17739 | 1.5326 | 87.58 | -0.2257 | 0.0781 | 0.3038 | 1,232.0128 | 0.218501 | -368.40563 | -368.396475 | -368.395531 | -368.438896 | 36.423 | CCC1(C)CCN2CC12 | CCC1(C)CCN2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CN2C1 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
53,991 | 1.91306 | 1.64716 | 1.22824 | 5.4092 | 69.12 | -0.2507 | -0.0245 | 0.2262 | 1,071.85 | 0.108626 | -453.904191 | -453.894371 | -453.893426 | -453.939023 | 35.39 | NC(=N)C(O)(C=O)C#C | C#CC(O)(C=O)C(=N)N | false | CCC(C)(CC)C(C)C | 126.115 | 31.7609 | -1.51443 | 3 | 3 | |
103,114 | 2.20284 | 1.31282 | 1.26728 | 5.1473 | 73.6 | -0.2519 | 0.0255 | 0.2775 | 1,143.2361 | 0.144825 | -439.068851 | -439.058963 | -439.058019 | -439.103396 | 35.573 | COC1(C)C(O)C1C#N | COC1(C)C(O)C1C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
85,955 | 2.67552 | 1.12841 | 1.03636 | 3.2566 | 82.36 | -0.2407 | 0.031 | 0.2717 | 1,312.2156 | 0.192706 | -404.385936 | -404.375661 | -404.374717 | -404.421632 | 38.36 | CC1CC(C)(C1)C(N)=O | CC1CC(C)(C(N)=O)C1 | false | CC1CC(C)(C(C)C)C1 | C1CCC1 | 127.187 | 35.6994 | 0.9079 | 1 | 1 |
114,495 | 2.78187 | 1.33412 | 1.03978 | 2.3683 | 80.5 | -0.2051 | -0.0257 | 0.1794 | 1,213.0945 | 0.170237 | -403.125583 | -403.11686 | -403.115916 | -403.159428 | 32.665 | CCN1CC2CC(=O)C12 | CCN1CC2CC(=O)C21 | false | CCC1CC2CC(C)C12 | O=C1CC2CNC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
69,018 | 2.9081 | 1.35167 | 1.12429 | 1.4887 | 72.62 | -0.2594 | -0.0456 | 0.2138 | 1,082.106 | 0.11146 | -416.797035 | -416.788711 | -416.787767 | -416.830103 | 30.445 | CC12NC1(CC2=O)C#N | CC12NC1(C#N)CC2=O | false | CCC12CC(C)C1(C)C2 | O=C1CC2NC12 | 122.127 | 29.5087 | -0.41652 | 3 | 1 |
86,953 | 2.66505 | 1.24613 | 1.16242 | 4.0521 | 65.4 | -0.2685 | 0.0009 | 0.2694 | 1,123.5513 | 0.134903 | -496.100977 | -496.092425 | -496.091481 | -496.134369 | 31.868 | OC1CC(OC=O)C1O | O=COC1CC(O)C1O | false | CCCC1CC(C)C1C | C1CCC1 | 132.115 | 27.5676 | -1.3465 | 4 | 2 |
41,538 | 2.89791 | 1.55505 | 1.10768 | 1.8835 | 77.56 | -0.2325 | 0.0115 | 0.2439 | 1,100.2933 | 0.16098 | -422.998793 | -422.99105 | -422.990106 | -423.031512 | 29.726 | C1OC2CCOCC=C12 | C1=C2COC2CCOC1 | false | C1CCC2CCC2CC1 | C1=C2COC2CCOC1 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
17,467 | 4.43836 | 1.98248 | 1.67918 | 3.3067 | 63.01 | -0.2593 | 0.0595 | 0.3188 | 799.8612 | 0.130398 | -383.709925 | -383.703305 | -383.702361 | -383.74031 | 26.202 | CC12CC3OC3C1O2 | CC12CC3OC3C1O2 | true | CC12CC3CC3C1C2 | C1C2OC2C2OC12 | 112.128 | 26.556 | 0.315 | 2 | 0 |
69,159 | 2.09397 | 1.66629 | 1.35028 | 3.3054 | 83.03 | -0.2306 | -0.0048 | 0.2258 | 1,101.0282 | 0.180452 | -387.097457 | -387.087944 | -387.087 | -387.130936 | 36.459 | CC12CC1C(=O)C2(C)C | CC1(C)C(=O)C2CC21C | false | CC1C2CC2(C)C1(C)C | O=C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
109,864 | 1.85258 | 1.60221 | 1.03728 | 0.2572 | 92.62 | -0.2397 | 0.0823 | 0.3221 | 1,317.5342 | 0.228061 | -352.343021 | -352.33284 | -352.331896 | -352.377593 | 39.082 | CCC1C(C)C2CC12C | CCC1C(C)C2CC12C | true | CCC1C(C)C2CC12C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
26,444 | 3.90027 | 1.06756 | 1.06529 | 2.0034 | 64.6 | -0.2513 | -0.0527 | 0.1985 | 1,146.1267 | 0.100607 | -473.852113 | -473.844306 | -473.843362 | -473.885756 | 27.664 | OC(C=O)C1=NC=CO1 | O=CC(O)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 127.099 | 27.5268 | -0.0931 | 4 | 1 |
19,068 | 3.49947 | 2.42294 | 2.03288 | 1.7876 | 69.54 | -0.2602 | 0.0866 | 0.3468 | 748.0927 | 0.157352 | -347.784954 | -347.779091 | -347.778147 | -347.814474 | 25.019 | C1C2CC1C1OC1C2 | C1C2CC1C1OC1C2 | true | C1C2CC1C1CC1C2 | C1C2CC1C1OC1C2 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
119,886 | 4.20001 | 0.84462 | 0.73095 | 1.7641 | 84.61 | -0.2379 | 0.0349 | 0.2728 | 1,630.279 | 0.195051 | -404.381492 | -404.372018 | -404.371074 | -404.416821 | 34.627 | CCCC1=NCCCO1 | CCCC1=NCCCO1 | true | CCCC1CCCCC1 | C1=NCCCO1 | 127.187 | 37.779 | 1.6053 | 2 | 0 |
51,326 | 4.24743 | 1.25339 | 1.14205 | 1.1008 | 68.84 | -0.2359 | 0.0263 | 0.2622 | 1,070.449 | 0.124822 | -437.809054 | -437.801946 | -437.801002 | -437.841295 | 27.245 | N=COC1C2C3OC1C23 | N=COC1C2OC3C1C23 | false | CCCC1C2CC3C1C23 | C1C2OC3C1C23 | 125.127 | 29.2977 | 0.00567 | 3 | 1 |
24,580 | 4.7636 | 0.95319 | 0.90799 | 1.8212 | 87.2 | -0.192 | 0.0469 | 0.2389 | 1,357.6187 | 0.173815 | -366.040947 | -366.032912 | -366.031967 | -366.074955 | 31.106 | C1CC(C1)C1=CC=CN1 | c1c[nH]c(C2CCC2)c1 | false | C1CCC(C2CCC2)C1 | c1c[nH]c(C2CCC2)c1 | 121.183 | 37.3847 | 2.2822 | 0 | 1 |
96,903 | 4.55693 | 0.98846 | 0.90027 | 3.0252 | 85.45 | -0.241 | -0.0031 | 0.2379 | 1,315.6531 | 0.133972 | -380.790475 | -380.781754 | -380.78081 | -380.823821 | 32.677 | CN=C1CC2(CN12)C#C | C#CC12CC(=NC)N1C2 | false | CCC1CC2(CC)CC12 | N=C1CC2CN12 | 120.155 | 36.246 | 0.106 | 1 | 0 |
46,072 | 4.07309 | 1.04101 | 0.91649 | 4.1302 | 64.89 | -0.2673 | 0.0438 | 0.3111 | 1,237.4293 | 0.12559 | -475.044338 | -475.036551 | -475.035606 | -475.077576 | 28.358 | O=C1NC(CO1)C1CO1 | O=C1NC(C2CO2)CO1 | false | CC1CCC(C2CC2)C1 | O=C1NC(C2CO2)CO1 | 129.115 | 28.0117 | -0.5064 | 3 | 1 |
133,830 | 3.00324 | 2.01224 | 1.9133 | 3.8331 | 74.62 | -0.1931 | -0.0709 | 0.1222 | 830.1389 | 0.13534 | -380.718006 | -380.7112 | -380.710255 | -380.748521 | 28.542 | CC12C3C4CC1N=C4N23 | CC12C3CC4C(=N3)N1C42 | false | CC12C3CC4C(C3)C1C42 | C1C2N=C3C1C1C2N31 | 120.155 | 33.362 | 0.2435 | 2 | 0 |
8,114 | 3.10074 | 1.97903 | 1.54106 | 1.7643 | 67.84 | -0.2293 | 0.0759 | 0.3052 | 901.8545 | 0.152498 | -384.903606 | -384.895543 | -384.894599 | -384.935359 | 31.016 | CC1OC2(C)C(O)C12 | CC1OC2(C)C(O)C12 | true | CC1CC2(C)C(C)C12 | C1OC2CC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
110,473 | 4.02479 | 1.33838 | 1.31601 | 1.5068 | 80.7 | -0.2155 | 0.0814 | 0.2969 | 1,067.0176 | 0.172476 | -365.920194 | -365.91292 | -365.911976 | -365.951988 | 29.548 | CCC1C2C3C4C3N1C24 | CCC1C2C3C4C3N1C24 | true | CCC1C2C3C1C1C2C31 | C1C2C3C4C2N1C34 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
108,925 | 3.7395 | 1.01234 | 0.91224 | 1.972 | 84.99 | -0.2314 | 0.0105 | 0.2419 | 1,388.4443 | 0.181469 | -387.097669 | -387.088531 | -387.087587 | -387.131561 | 34.791 | CCC1=CC2(C)OC2C1 | CCC1=CC2(C)OC2C1 | true | CCC1CC2CC2(C)C1 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
5,658 | 5.45898 | 2.29353 | 1.615 | 4.1261 | 61.38 | -0.2027 | 0.0035 | 0.2062 | 712.8901 | 0.087966 | -377.556044 | -377.550706 | -377.549762 | -377.585272 | 21.141 | N1C=NC2=C1C=CO2 | c1nc2occc2[nH]1 | false | C1CC2CCCC2C1 | c1nc2occc2[nH]1 | 108.1 | 28.3597 | 1.1559 | 2 | 1 |
72,536 | 2.40044 | 1.54188 | 1.54169 | 0.1092 | 90.29 | -0.2749 | 0.0668 | 0.3417 | 1,097.7463 | 0.233271 | -352.399813 | -352.391446 | -352.390502 | -352.432686 | 34.444 | CC12CCC(CC1)CC2 | CC12CCC(CC1)CC2 | true | CC12CCC(CC1)CC2 | C1CC2CCC1CC2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
79,811 | 2.09048 | 1.93684 | 1.66715 | 1.617 | 76.71 | -0.2391 | 0.0552 | 0.2943 | 972.2918 | 0.172351 | -403.126103 | -403.118097 | -403.117153 | -403.158004 | 32.106 | CC12CCC3C(C1O)N23 | CC12CCC3C(C1O)N32 | false | CC1C2C3CCC1(C)C32 | C1CC2C3CC1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
99,887 | 2.33193 | 1.29594 | 1.04774 | 1.8931 | 71.68 | -0.285 | 0.0204 | 0.3054 | 1,196.7502 | 0.145892 | -439.069142 | -439.059584 | -439.05864 | -439.103582 | 34.622 | CC(CO)(C#N)C1CO1 | CC(C#N)(CO)C1CO1 | false | CCC(C)(CC)C1CC1 | C1CO1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
23,208 | 2.48786 | 1.30265 | 0.95049 | 2.2805 | 81.17 | -0.2331 | -0.0006 | 0.2325 | 1,266.1514 | 0.158063 | -419.127222 | -419.118124 | -419.11718 | -419.16125 | 34.182 | CC1CC(=NO)C11CN1 | CC1CC(=NO)C12CN2 | false | CCC1CC(C)C12CC2 | N=C1CCC12CN2 | 126.159 | 33.7362 | 0.1984 | 3 | 2 |
31,915 | 5.60684 | 0.88424 | 0.77513 | 0.9935 | 81.91 | -0.2138 | -0.0228 | 0.191 | 1,396.1596 | 0.111631 | -420.618611 | -420.610202 | -420.609257 | -420.652115 | 30.861 | OCC1=CC=C(O1)C#C | C#Cc1ccc(CO)o1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 122.123 | 32.5658 | 0.7532 | 2 | 1 |
70,856 | 3.60652 | 1.58644 | 1.32986 | 2.3975 | 69.85 | -0.2127 | 0.0673 | 0.28 | 955.0819 | 0.135978 | -421.764488 | -421.757386 | -421.756442 | -421.795281 | 30.046 | OC12CC3(O)C4C1C2C34 | OC12CC3(O)C4C1C2C43 | false | CC12CC3(C)C4C1C2C43 | C1C2C3C2C2C1C32 | 124.139 | 28.4766 | -0.6421 | 2 | 2 |
85,099 | 1.97152 | 1.60312 | 1.23323 | 3.0677 | 76.12 | -0.2444 | 0.0137 | 0.258 | 1,105.7275 | 0.134303 | -417.988591 | -417.979059 | -417.978115 | -418.022633 | 35.17 | CC1NC(=O)C1(N)C#C | C#CC1(N)C(=O)NC1C | false | CCC1(C)C(C)CC1C | O=C1CCN1 | 124.143 | 33.3561 | -1.1646 | 2 | 2 |
72,205 | 3.30244 | 1.84113 | 1.59715 | 2.4357 | 73.51 | -0.206 | 0.0629 | 0.269 | 884.3592 | 0.15024 | -401.882096 | -401.875707 | -401.874763 | -401.912316 | 27.66 | OC12CC3CN4C1C2C34 | OC12CC3CN4C3C1C42 | false | CC12CC3CC4C3C1C42 | C1C2CN3C2C2C1C23 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
20,392 | 4.97202 | 2.13081 | 1.51998 | 4.143 | 59.09 | -0.2178 | 0.0093 | 0.2271 | 764.7559 | 0.098699 | -394.760115 | -394.754041 | -394.753097 | -394.791335 | 22.235 | C1CC2=C(NN=N2)O1 | C1Cc2nn[nH]c2O1 | false | C1CC2CCCC2C1 | C1Cc2nn[nH]c2O1 | 111.104 | 25.5817 | -0.2604 | 3 | 1 |
72,085 | 3.00749 | 1.86736 | 1.70032 | 1.4946 | 71.42 | -0.2285 | 0.0066 | 0.2351 | 880.2893 | 0.13753 | -421.823107 | -421.816437 | -421.815493 | -421.85369 | 27.843 | CC12OC3OC1C2C=C3 | CC12OC3C=CC1C2O3 | false | CC12CC3CCC1C2C3 | C1=CC2C3OC1OC23 | 124.139 | 30.781 | 0.6862 | 2 | 0 |
13,374 | 5.7932 | 0.97614 | 0.89367 | 1.8537 | 78.38 | -0.2241 | 0.0243 | 0.2483 | 1,348.6709 | 0.176976 | -349.015023 | -349.00629 | -349.005345 | -349.049192 | 31.051 | CCCC1=CCOC1 | CCCC1=CCOC1 | true | CCCC1CCCC1 | C1=CCOC1 | 112.172 | 33.81 | 1.7431 | 1 | 0 |
56,774 | 2.9403 | 1.31879 | 1.05015 | 4.0297 | 75.83 | -0.2456 | 0.0211 | 0.2667 | 1,162.1449 | 0.148855 | -398.084741 | -398.076174 | -398.07523 | -398.118222 | 32.053 | NC(C#N)C12CN1CC2 | N#CC(N)C12CCN1C2 | false | CCC(C)C12CCC1C2 | C1CN2CC12 | 123.159 | 32.5094 | -0.70462 | 3 | 1 |
124,309 | 3.65738 | 1.03906 | 0.93394 | 0.4676 | 70.66 | -0.25 | -0.0317 | 0.2183 | 1,256.6217 | 0.123257 | -437.90281 | -437.89432 | -437.893376 | -437.938068 | 29.796 | CC(=O)CC1=NOC=C1 | CC(=O)Cc1ccon1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 125.127 | 30.888 | 0.8061 | 3 | 0 |
49,045 | 2.4226 | 1.72935 | 1.22907 | 3.2269 | 67.46 | -0.2487 | -0.0545 | 0.1942 | 1,004.037 | 0.112616 | -453.909578 | -453.901942 | -453.900998 | -453.941999 | 28.236 | N=C1OC2CNC12C=O | N=C1OC2CNC12C=O | true | CCC12CCC1CC2C | N=C1OC2CNC12 | 126.115 | 29.3974 | -1.09663 | 4 | 2 |
98,539 | 3.64673 | 1.07336 | 0.91667 | 2.5494 | 80.52 | -0.238 | -0.0158 | 0.2222 | 1,340.1392 | 0.170368 | -403.135179 | -403.126091 | -403.125147 | -403.169679 | 33.553 | CCC(=O)C12CCC1N2 | CCC(=O)C12CCC1N2 | true | CCC(C)C12CCC1C2 | C1CC2NC12 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
15,590 | 3.66482 | 1.71479 | 1.32603 | 3.4561 | 64.69 | -0.2581 | 0.0264 | 0.2845 | 913.8817 | 0.132692 | -379.928435 | -379.920787 | -379.919843 | -379.960806 | 27.734 | NC1COCC1C#N | N#CC1COCC1N | false | CCC1CCCC1C | C1CCOC1 | 112.132 | 27.8974 | -0.51632 | 3 | 1 |
77,612 | 2.10196 | 1.64799 | 1.29347 | 0.9284 | 76.93 | -0.224 | 0.0105 | 0.2345 | 1,063.9968 | 0.132766 | -421.743726 | -421.734636 | -421.733691 | -421.777111 | 34.057 | CC12COC1(C#C)C2O | C#CC12OCC1(C)C2O | false | CCC12CCC1(C)C2C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
930 | 5.55639 | 2.51908 | 1.75211 | 0.325 | 69.91 | -0.2361 | 0.0045 | 0.2407 | 716.7466 | 0.127387 | -271.458576 | -271.452298 | -271.451354 | -271.490149 | 23.31 | CC1=CC=CC=C1 | Cc1ccccc1 | false | CC1CCCCC1 | c1ccccc1 | 92.141 | 31.179 | 1.99502 | 0 | 0 |
12,049 | 4.0647 | 1.72216 | 1.53578 | 1.8295 | 66.81 | -0.2436 | 0.0216 | 0.2652 | 854.7735 | 0.117493 | -362.569342 | -362.561913 | -362.560969 | -362.600637 | 28.634 | OC1(CN2CC12)C#C | C#CC1(O)CN2CC21 | false | CCC1(C)CC2CC21 | C1CN2CC12 | 109.128 | 29.1438 | -0.9515 | 2 | 1 |
8,325 | 5.92924 | 1.34241 | 1.33612 | 4.2488 | 64.79 | -0.272 | 0.0133 | 0.2853 | 953.8109 | 0.130933 | -383.763672 | -383.756758 | -383.755814 | -383.795005 | 26.357 | O=C1CC2(CCC2)O1 | O=C1CC2(CCC2)O1 | true | CC1CC2(CCC2)C1 | O=C1CC2(CCC2)O1 | 112.128 | 27.291 | 0.856 | 2 | 0 |
34,409 | 2.725 | 1.52014 | 1.28533 | 4.6281 | 75.36 | -0.2745 | 0.0084 | 0.283 | 1,043.2433 | 0.149674 | -401.963282 | -401.955664 | -401.95472 | -401.995387 | 29.509 | N#CC12CCCC1CO2 | N#CC12CCCC1CO2 | true | CCC12CCCC1CC2 | C1CC2COC2C1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
122,470 | 3.54803 | 0.69314 | 0.6165 | 5.0812 | 81.51 | -0.2599 | 0.0296 | 0.2895 | 1,816.9441 | 0.169769 | -403.14147 | -403.131484 | -403.13054 | -403.17772 | 34.889 | COCCC1CC1C#N | COCCC1CC1C#N | true | CCCCC1CC1CC | C1CC1 | 125.171 | 33.703 | 1.18258 | 2 | 0 |
4,539 | 3.79897 | 1.62287 | 1.1618 | 1.9086 | 80.38 | -0.187 | 0.0539 | 0.2409 | 1,071.4445 | 0.164975 | -327.975869 | -327.966798 | -327.965854 | -328.010147 | 32.178 | CN1C=C(C)C=C1C | Cc1cc(C)n(C)c1 | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 109.172 | 34.887 | 1.64194 | 1 | 0 |
11,506 | 4.48526 | 1.07569 | 0.96097 | 4.0771 | 68.98 | -0.282 | 0.0354 | 0.3174 | 1,206.8237 | 0.141246 | -363.858334 | -363.849757 | -363.848813 | -363.89228 | 30.131 | CC(CC1CO1)C#N | CC(C#N)CC1CO1 | false | CCC(C)CC1CC1 | C1CO1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
90,447 | 2.78716 | 1.47452 | 1.29007 | 2.3964 | 77.72 | -0.2347 | 0.0072 | 0.242 | 1,073.6606 | 0.158863 | -422.989077 | -422.980719 | -422.979775 | -423.02186 | 32.193 | CC1OC2C(O)CC=C12 | CC1OC2C1=CCC2O | false | CC1CC2C(C)CCC12 | C1=C2COC2CC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
94,668 | 3.72278 | 0.90807 | 0.79755 | 6.5674 | 65.95 | -0.2616 | 0.0169 | 0.2785 | 1,398.5556 | 0.134005 | -496.08778 | -496.078516 | -496.077572 | -496.123274 | 31.827 | OC1COC1COC=O | O=COCC1OCC1O | false | CCCCC1CCC1C | C1COC1 | 132.115 | 27.7628 | -1.0809 | 4 | 1 |
73,412 | 2.57682 | 2.30475 | 1.59514 | 1.5987 | 80.29 | -0.2192 | 0.0817 | 0.3008 | 913.0986 | 0.173466 | -365.962607 | -365.955687 | -365.954743 | -365.993388 | 29.335 | CC12CCC3C4C(C14)N23 | CC12CCC3C4C(C41)N32 | false | CC12CCC3C4C(C31)C42 | C1CC2C3C4C1N2C43 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
115,862 | 2.79446 | 1.29322 | 1.15718 | 1.1811 | 69.93 | -0.2376 | 0.0724 | 0.31 | 1,130.6343 | 0.159544 | -460.130511 | -460.121761 | -460.120817 | -460.164231 | 32.643 | OCC1COC2C(O)C12 | OCC1COC2C(O)C12 | true | CCC1CCC2C(C)C12 | C1CC2CC2O1 | 130.143 | 29.8126 | -1.0156 | 3 | 2 |
16,907 | 3.63615 | 1.75099 | 1.3639 | 1.7962 | 73.95 | -0.2567 | 0.0833 | 0.34 | 967.9527 | 0.178955 | -349.013629 | -349.006191 | -349.005247 | -349.045021 | 29.457 | CC1CCC2OC2C1 | CC1CCC2OC2C1 | true | CC1CCC2CC2C1 | C1CCC2OC2C1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
52,960 | 5.50466 | 0.7628 | 0.72394 | 1.5564 | 91.75 | -0.2276 | 0.0416 | 0.2692 | 1,652.2451 | 0.16982 | -365.954431 | -365.944792 | -365.943848 | -365.990561 | 34.923 | CC#CC12CC(C)C1N2 | CC#CC12CC(C)C1N2 | true | CCCC12CC(C)C1C2 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
11,081 | 2.51897 | 2.10136 | 2.00763 | 1.7137 | 74.24 | -0.2354 | 0.0775 | 0.3129 | 872.3359 | 0.175943 | -348.987352 | -348.979044 | -348.9781 | -349.019708 | 31.673 | CC12CCC1(C)OC2 | CC12CCC1(C)OC2 | true | CC12CCC1(C)CC2 | C1CC2OCC12 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
85,394 | 1.93286 | 1.70842 | 0.97587 | 3.6181 | 73.61 | -0.2371 | -0.039 | 0.1981 | 1,197.1777 | 0.146493 | -439.117754 | -439.109189 | -439.108245 | -439.151313 | 31.908 | CN1CC(=O)CC(=O)C1 | CN1CC(=O)CC(=O)C1 | true | CC1CC(C)CC(C)C1 | O=C1CNCC(=O)C1 | 127.143 | 32.128 | -0.5399 | 3 | 0 |
52,134 | 4.43574 | 0.81408 | 0.744 | 3.7764 | 76.95 | -0.2356 | 0.0042 | 0.2398 | 1,508.4516 | 0.147968 | -439.109118 | -439.100159 | -439.099215 | -439.144786 | 31.185 | O=CNCC1=CCOC1 | O=CNCC1=CCOC1 | true | CCCCC1CCCC1 | C1=CCOC1 | 127.143 | 32.9687 | -0.311 | 2 | 1 |
113,541 | 3.19614 | 1.0337 | 0.91545 | 0.3723 | 71.79 | -0.2555 | 0.0645 | 0.32 | 1,324.2528 | 0.15708 | -460.116993 | -460.107646 | -460.106702 | -460.15175 | 33.81 | CC1OCC11OC1CO | CC1OCC12OC2CO | false | CCC1CC12CCC2C | C1OCC12CO2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
120,745 | 2.28585 | 1.04793 | 0.92928 | 1.9967 | 87.37 | -0.217 | 0.0743 | 0.2913 | 1,470.1059 | 0.214957 | -405.509944 | -405.49905 | -405.498106 | -405.546167 | 39.426 | COCC1CN1C(C)C | COCC1CN1C(C)C | true | CCCC1CC1C(C)C | C1CN1 | 129.203 | 37.506 | 0.7254 | 2 | 0 |
92,087 | 2.595 | 1.54945 | 1.27626 | 1.8464 | 77.59 | -0.2489 | 0.0777 | 0.3267 | 1,092.3089 | 0.183627 | -424.219613 | -424.211226 | -424.210282 | -424.252068 | 33.616 | CC1OC2CC2CC1O | CC1OC2CC2CC1O | true | CC1CC2CC2CC1C | C1COC2CC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
49,558 | 2.67059 | 1.64654 | 1.53113 | 2.1181 | 67.53 | -0.2458 | -0.0242 | 0.2216 | 938.4269 | 0.136526 | -458.941467 | -458.934089 | -458.933145 | -458.973461 | 28.102 | O=CC1C2COCC1O2 | O=CC1C2COCC1O2 | true | CCC1C2CCCC1C2 | C1OCC2CC1O2 | 128.127 | 29.034 | -0.4009 | 3 | 0 |
6,376 | 3.68214 | 1.19865 | 0.94791 | 3.5687 | 69.52 | -0.2341 | 0.0385 | 0.2726 | 1,248.3775 | 0.164011 | -402.238837 | -402.229084 | -402.228139 | -402.273932 | 34.229 | CNC(=O)CC(C)O | CNC(=O)CC(C)O | true | CCC(C)CC(C)C | 117.148 | 30.3645 | -0.4967 | 2 | 2 | |
1,173 | 4.17631 | 1.89972 | 1.77896 | 4.8329 | 53.77 | -0.2852 | 0.0128 | 0.298 | 757.2099 | 0.111582 | -361.71821 | -361.710311 | -361.709367 | -361.749815 | 28.405 | CC(O)(CO)C#N | CC(O)(C#N)CO | false | CCC(C)(C)CC | 101.105 | 23.3226 | -0.74672 | 3 | 2 | |
96,923 | 2.45044 | 1.33146 | 1.12774 | 2.0164 | 79.87 | -0.229 | 0.0147 | 0.2437 | 1,196.8467 | 0.157924 | -419.167033 | -419.157625 | -419.156681 | -419.201061 | 34.795 | CN=C1NC2C(C)C12O | CN=C1NC2C(C)C12O | true | CCC1CC2C(C)C12C | N=C1NC2CC12 | 126.159 | 34.3965 | -0.6327 | 2 | 2 |
100,066 | 4.00593 | 0.69385 | 0.68634 | 1.1825 | 90.82 | -0.2406 | 0.0557 | 0.2963 | 1,778.7251 | 0.201635 | -388.273656 | -388.261717 | -388.260773 | -388.311846 | 42.063 | CC#CCC(C)(C)CO | CC#CCC(C)(C)CO | true | CCCCC(C)(C)CC | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
79,719 | 2.48338 | 1.7722 | 1.43109 | 3.1704 | 74.68 | -0.2322 | -0.0349 | 0.1972 | 980.7172 | 0.147564 | -401.889342 | -401.881598 | -401.880654 | -401.921435 | 30.119 | CC1C2C3CN3C2C1=O | CC1C(=O)C2C1C1CN12 | false | CC1C(C)C2C3CC3C12 | O=C1CC2C3CN3C12 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
110,210 | 2.29355 | 1.50088 | 1.07983 | 4.1869 | 71.52 | -0.2519 | 0.0597 | 0.3116 | 1,146.8387 | 0.158308 | -460.10089 | -460.091976 | -460.091032 | -460.134147 | 34.729 | OCC1C2(O)CC1(O)C2 | OCC1C2(O)CC1(O)C2 | true | CCC1C2(C)CC1(C)C2 | C1C2CC1C2 | 130.143 | 29.7094 | -1.1355 | 3 | 3 |
102,889 | 2.07077 | 1.0306 | 0.72241 | 3.2451 | 79.68 | -0.2743 | 0.0018 | 0.2761 | 1,547.8126 | 0.144208 | -401.915316 | -401.905004 | -401.90406 | -401.951516 | 35.891 | CCC(OCC#C)C#N | C#CCOC(C#N)CC | false | CCCCC(CC)CC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
16,247 | 2.85049 | 2.16585 | 1.47915 | 1.0519 | 71 | -0.2432 | 0.0741 | 0.3173 | 908.7699 | 0.166701 | -365.043934 | -365.036253 | -365.035308 | -365.076492 | 29.374 | CC1OCCC11CN1 | CC1OCCC12CN2 | false | CC1CCCC12CC2 | C1CC2(CN2)CO1 | 113.16 | 30.7647 | 0.1372 | 2 | 1 |
54,325 | 2.75113 | 1.20239 | 0.90097 | 1.6562 | 70.82 | -0.2614 | -0.0302 | 0.2312 | 1,263.1361 | 0.132296 | -458.985356 | -458.975971 | -458.975027 | -459.020235 | 33.276 | CC(=O)C1(CC1)OC=O | CC(=O)C1(OC=O)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
56,801 | 3.25848 | 1.17175 | 0.90337 | 1.8924 | 75.38 | -0.2199 | 0.0106 | 0.2305 | 1,265.7917 | 0.136049 | -417.973374 | -417.96453 | -417.963586 | -418.007402 | 32.532 | OC(C#C)C1=NCCN1 | C#CC(O)C1=NCCN1 | false | CCC(C)C1CCCC1 | C1=NCCN1 | 124.143 | 35.1445 | -1.0178 | 3 | 2 |
84,069 | 2.34601 | 1.5518 | 1.04634 | 2.9394 | 78.87 | -0.2458 | -0.0488 | 0.1969 | 1,181.9614 | 0.158221 | -423.072099 | -423.062799 | -423.061855 | -423.106115 | 34.282 | CC1C=C(C)C(=O)C1O | CC1=CC(C)C(O)C1=O | false | CC1CC(C)C(C)C1C | O=C1C=CCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
1,449 | 4.45742 | 2.07142 | 1.42693 | 3.1627 | 57.59 | -0.243 | -0.0007 | 0.2423 | 817.129 | 0.114527 | -357.944802 | -357.937131 | -357.936187 | -357.977356 | 26.071 | CNC(=O)NC=N | CNC(=O)NC=N | true | CCCC(C)CC | 101.109 | 26.3751 | -0.47753 | 2 | 3 | |
39,758 | 4.77037 | 1.30395 | 1.19428 | 1.4415 | 79.56 | -0.2351 | 0.1053 | 0.3404 | 1,073.4234 | 0.16111 | -385.822674 | -385.815905 | -385.81496 | -385.853543 | 28.404 | C1CC11C2C3COC2C13 | C1OC2C3C1C2C31CC1 | false | C1CC2C3C1C2C31CC1 | C1OC2C3C1C2C31CC1 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
3,698 | 7.3446 | 2.16655 | 1.69055 | 1.6812 | 51.28 | -0.2365 | 0.0333 | 0.2697 | 694.5726 | 0.091918 | -356.733974 | -356.727706 | -356.726762 | -356.763948 | 22.679 | CC1=NNC(O)=N1 | Cc1n[nH]c(O)n1 | false | CC1CCC(C)C1 | c1nc[nH]n1 | 99.093 | 22.7845 | -0.18128 | 3 | 2 |
114,157 | 4.6554 | 0.89709 | 0.82171 | 1.9036 | 84.25 | -0.2296 | 0.0397 | 0.2694 | 1,408.1827 | 0.157939 | -385.822349 | -385.813292 | -385.812347 | -385.856098 | 34.469 | OCC1CC2(CC12)C#C | C#CC12CC(CO)C1C2 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 122.167 | 34.5658 | 0.6381 | 1 | 1 |
58,833 | 3.45784 | 1.28616 | 1.11752 | 4.0001 | 71.05 | -0.2144 | 0.056 | 0.2703 | 1,119.5361 | 0.145634 | -438.974726 | -438.966281 | -438.965337 | -439.007701 | 32.493 | CC(O)C12NC1C1OC21 | CC(O)C12NC1C1OC12 | false | CC(C)C12CC1C1CC12 | N1C2C1C1OC21 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
77,200 | 3.62132 | 1.06592 | 0.9161 | 4.1502 | 79.94 | -0.2443 | -0.0001 | 0.2442 | 1,262.4617 | 0.134651 | -380.821318 | -380.812257 | -380.811313 | -380.855274 | 32.994 | CN1C(CC1C#N)C#C | C#CC1CC(C#N)N1C | false | CCC1CC(CC)C1C | C1CNC1 | 120.155 | 34.402 | 0.21588 | 2 | 0 |
61,115 | 2.55067 | 1.21225 | 1.05806 | 5.0449 | 75.74 | -0.269 | -0.0484 | 0.2206 | 1,180.9301 | 0.120342 | -400.737593 | -400.727756 | -400.726811 | -400.772459 | 34.745 | CC(CC#N)(C=O)C#C | C#CC(C)(C=O)CC#N | false | CCCC(C)(CC)CC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
45,196 | 3.26793 | 1.55164 | 1.30323 | 3.0753 | 80.09 | -0.2356 | -0.0152 | 0.2203 | 1,012.6259 | 0.161815 | -385.861886 | -385.855047 | -385.854103 | -385.892886 | 28.704 | O=C1CC2CC3CC12C3 | O=C1CC2CC3CC12C3 | true | CC1CC2CC3CC12C3 | O=C1CC2CC3CC12C3 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
77,484 | 1.97517 | 1.83353 | 1.18907 | 2.7683 | 76.38 | -0.2295 | 0.0004 | 0.23 | 1,110.3683 | 0.156645 | -423.002089 | -422.992533 | -422.991589 | -423.035908 | 35.345 | CC12CC(C)(C1O)C2=O | CC12CC(C)(C1=O)C2O | false | CC1C2(C)CC1(C)C2C | O=C1C2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
28,485 | 3.08309 | 1.4397 | 0.98737 | 0.6383 | 73.1 | -0.2174 | -0.0407 | 0.1767 | 1,124.991 | 0.113396 | -454.021066 | -454.01321 | -454.012266 | -454.053434 | 29.81 | CC1=NC(O)=CN=C1O | Cc1nc(O)cnc1O | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 126.115 | 30.0986 | 0.19622 | 4 | 2 |
4,052 | 5.58039 | 1.2433 | 1.07349 | 1.3624 | 76.6 | -0.2181 | -0.0255 | 0.1926 | 1,100.6088 | 0.142203 | -363.845008 | -363.837114 | -363.83617 | -363.877567 | 29.562 | CC1CC(C=C1)=NO | CC1C=CC(=NO)C1 | false | CCC1CCC(C)C1 | N=C1C=CCC1 | 111.144 | 32.1425 | 1.4126 | 2 | 1 |
518 | 12.55557 | 1.27566 | 1.25351 | 1.263 | 58.63 | -0.2418 | 0.0372 | 0.279 | 959.5388 | 0.117895 | -270.39928 | -270.39147 | -270.390525 | -270.432574 | 25.564 | CCC#CCO | CCC#CCO | true | CCCCCC | 84.118 | 25.1528 | 0.3921 | 1 | 1 | |
95,591 | 2.37985 | 1.43621 | 1.00417 | 1.1346 | 85.41 | -0.2348 | 0.0033 | 0.2381 | 1,230.2449 | 0.183908 | -387.084379 | -387.075519 | -387.074575 | -387.118519 | 34.135 | OC1CCC=CCC=C1 | OC1C=CCC=CCC1 | false | CC1CCCCCCC1 | C1=CCCCC=CC1 | 124.183 | 38.1378 | 1.6436 | 1 | 1 |
85,361 | 2.88595 | 1.33319 | 1.06539 | 5.5982 | 85.05 | -0.2041 | -0.0225 | 0.1816 | 1,188.3868 | 0.171583 | -403.189932 | -403.180935 | -403.179991 | -403.223595 | 33.753 | CC1CC(=O)C=CN1C | CC1CC(=O)C=CN1C | true | CC1CCC(C)C(C)C1 | O=C1C=CNCC1 | 125.171 | 35.989 | 0.7932 | 2 | 0 |
62,688 | 2.42099 | 1.72482 | 1.2925 | 1.701 | 79.75 | -0.2026 | 0.07 | 0.2726 | 1,060.0686 | 0.168765 | -403.054202 | -403.045266 | -403.044322 | -403.086842 | 35.47 | CC1(O)C2C3NC3C12C | CC1(O)C2C3NC3C21C | false | CC1(C)C2C3CC3C21C | C1C2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
27,118 | 3.34459 | 1.18184 | 0.91379 | 1.6756 | 70.65 | -0.1948 | 0.0108 | 0.2056 | 1,217.8996 | 0.114001 | -450.146798 | -450.138338 | -450.137394 | -450.180791 | 30.329 | NC1=C(NC=N1)OC=N | N=COc1[nH]cnc1N | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.119 | 32.4118 | -0.02223 | 4 | 3 |
6,812 | 3.02447 | 1.71765 | 1.4367 | 1.9818 | 73.68 | -0.25 | 0.0205 | 0.2705 | 959.1716 | 0.151203 | -347.754696 | -347.745961 | -347.745017 | -347.78792 | 32.347 | CC1(C)COC1C#C | C#CC1OCC1(C)C | false | CCC1CCC1(C)C | C1COC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
95,880 | 3.24024 | 1.12126 | 0.89597 | 3.0461 | 77.95 | -0.2357 | 0.0279 | 0.2636 | 1,313.9955 | 0.17213 | -440.322746 | -440.314079 | -440.313135 | -440.356254 | 32.599 | CC1CN(CCO1)C=O | CC1CN(C=O)CCO1 | false | CCC1CCCC(C)C1 | C1COCCN1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
38,430 | 4.04698 | 1.32211 | 1.21924 | 1.5198 | 76.01 | -0.2438 | 0.0221 | 0.2659 | 1,055.013 | 0.149733 | -401.931486 | -401.924296 | -401.923352 | -401.963566 | 28.225 | C1C2CC3(COC=N3)C12 | C1=NC2(CO1)CC1CC12 | false | C1CCC2(C1)CC1CC12 | C1=NC2(CO1)CC1CC12 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
88,085 | 3.41116 | 1.26145 | 1.1545 | 2.1986 | 74.84 | -0.2314 | 0.0803 | 0.3117 | 1,139.9477 | 0.158832 | -422.994569 | -422.986453 | -422.985509 | -423.027183 | 31.456 | CC1OC11COC2CC12 | CC1OC12COC1CC12 | false | CC1CC12CCC1CC12 | C1C2OCC3(CO3)C12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
116,777 | 3.48615 | 0.75611 | 0.7502 | 2.8216 | 87 | -0.2418 | 0.0305 | 0.2722 | 1,693.6879 | 0.191417 | -404.335271 | -404.324945 | -404.324 | -404.371159 | 37.865 | CCN=COC1(C)CC1 | CCN=COC1(C)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
15,970 | 2.95497 | 1.79866 | 1.29444 | 2.8697 | 72.69 | -0.2443 | -0.0238 | 0.2205 | 976.8136 | 0.153039 | -347.787591 | -347.77967 | -347.778726 | -347.820874 | 29.181 | O=CC1CCC11CC1 | O=CC1CCC12CC2 | false | CCC1CCC12CC2 | C1CC2(C1)CC2 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
59 | 11.40916 | 4.14704 | 3.0415 | 3.7167 | 38.29 | -0.2629 | -0.0277 | 0.2352 | 390.4619 | 0.054731 | -245.997884 | -245.992256 | -245.991312 | -246.026404 | 18.527 | NC(=O)C#C | C#CC(N)=O | false | CCC(C)C | 69.063 | 18.0274 | -0.8951 | 1 | 1 | |
37,200 | 2.71587 | 2.04825 | 1.73306 | 1.8395 | 73.73 | -0.2255 | 0.0561 | 0.2815 | 870.7443 | 0.14931 | -401.83009 | -401.823408 | -401.822464 | -401.860663 | 28.094 | C1CC23OCC12C1NC31 | C1CC23OCC12C1NC13 | false | C1C2C1C13CCC21CC3 | C1CC23OCC12C1NC13 | 123.155 | 31.0617 | -0.1104 | 2 | 1 |
83,881 | 2.30482 | 1.60141 | 1.31305 | 1.1536 | 81.56 | -0.2176 | 0.0822 | 0.2997 | 1,112.4352 | 0.195576 | -404.323894 | -404.315202 | -404.314258 | -404.356722 | 34.131 | CC1OCCC2C1N2C | CC1OCCC2C1N2C | true | CC1CCCC2C(C)C12 | C1CC2NC2CO1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
94,491 | 3.72671 | 0.80547 | 0.71395 | 5.2899 | 83.58 | -0.2755 | -0.0549 | 0.2206 | 1,540.1617 | 0.123584 | -400.714488 | -400.70556 | -400.704616 | -400.749524 | 31.152 | CC1COC1C#CC#N | CC1COC1C#CC#N | true | CCCCC1CCC1C | C1COC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
7,750 | 3.54239 | 1.92032 | 1.28332 | 4.6679 | 64.24 | -0.2241 | 0.0042 | 0.2283 | 916.0417 | 0.119912 | -399.858699 | -399.851333 | -399.850389 | -399.890443 | 27.051 | CC1=CCOC(=O)N1 | CC1=CCOC(=O)N1 | true | CC1CCCC(C)C1 | O=C1NC=CCO1 | 113.116 | 28.2407 | 0.63 | 2 | 1 |
117,132 | 3.41717 | 0.85851 | 0.76653 | 2.0194 | 71.45 | -0.2515 | -0.0453 | 0.2062 | 1,519.0494 | 0.145599 | -476.268282 | -476.25835 | -476.257406 | -476.304764 | 34.66 | CCNC(=O)C(O)C=O | CCNC(=O)C(O)C=O | true | CCCC(C)C(C)CC | 131.131 | 30.7545 | -1.3177 | 3 | 2 | |
26,165 | 2.50178 | 1.32941 | 1.05619 | 1.6217 | 87.01 | -0.1926 | 0.0489 | 0.2414 | 1,252.3717 | 0.182436 | -383.296674 | -383.286895 | -383.285951 | -383.331736 | 36.146 | CN(C)C1=C(C)NC=C1 | Cc1[nH]ccc1N(C)C | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 124.187 | 39.8567 | 1.38912 | 1 | 1 |
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