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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
16,141 | 3.91766 | 1.79383 | 1.49134 | 4.3245 | 66.02 | -0.2431 | -0.0176 | 0.2255 | 867.8653 | 0.130829 | -383.737503 | -383.73054 | -383.729596 | -383.768691 | 26.394 | O=CC12CC1CCO2 | O=CC12CC1CCO2 | true | CCC12CCCC1C2 | C1CC2CC2O1 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
10,905 | 3.19741 | 2.00086 | 1.42031 | 3.5934 | 69.32 | -0.2298 | -0.0133 | 0.2165 | 914.8578 | 0.141007 | -363.843143 | -363.83505 | -363.834106 | -363.875354 | 29.882 | CC1C2NC2(C)C1=O | CC1C(=O)C2(C)NC12 | false | CC1C(C)C2(C)CC12 | O=C1CC2NC12 | 111.144 | 29.4997 | -0.0643 | 2 | 1 |
62,823 | 2.15662 | 1.58395 | 1.37956 | 2.236 | 76.45 | -0.25 | -0.0414 | 0.2086 | 1,067.202 | 0.155998 | -422.966554 | -422.957395 | -422.956451 | -423.000881 | 33.973 | CC1(C)C2CC1(O2)C=O | CC1(C)C2CC1(C=O)O2 | false | CCC12CC(C1)C2(C)C | C1C2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
76,302 | 1.78306 | 1.70226 | 1.21459 | 3.9709 | 85.44 | -0.2918 | 0.0316 | 0.3235 | 1,183.1953 | 0.193791 | -367.23307 | -367.223247 | -367.222302 | -367.267188 | 37.027 | CC1C(C)C(C#N)C1C | CC1C(C)C(C#N)C1C | true | CCC1C(C)C(C)C1C | C1CCC1 | 123.199 | 36.595 | 2.04808 | 1 | 0 |
131,010 | 4.37016 | 1.05955 | 0.85279 | 6.4052 | 72.26 | -0.2939 | -0.0841 | 0.2098 | 1,220.2975 | 0.078859 | -431.710197 | -431.703033 | -431.702089 | -431.742325 | 25.554 | O=CN1C=CC(=N1)C#N | N#Cc1ccn(C=O)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 121.099 | 29.0905 | -0.20692 | 4 | 0 |
120,545 | 3.03907 | 0.758 | 0.67316 | 0.871 | 82.96 | -0.2425 | 0.0804 | 0.3228 | 1,770.1788 | 0.204434 | -425.414393 | -425.403941 | -425.402997 | -425.450939 | 37.569 | CCC1CC(CCO)O1 | CCC1CC(CCO)O1 | true | CCCC1CC(CC)C1 | C1COC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
110,400 | 4.25691 | 1.0681 | 0.98198 | 1.768 | 71.91 | -0.2493 | 0.0595 | 0.3088 | 1,217.9014 | 0.148089 | -438.971206 | -438.963459 | -438.962514 | -439.003622 | 30.36 | OCC1C2C3C(O)C2N13 | OCC1C2C3C(O)C2N13 | true | CCC1C2C3C(C)C2C13 | C1C2C3CN2C13 | 127.143 | 29.7856 | -1.5956 | 3 | 2 |
67,502 | 2.6074 | 1.69867 | 1.29207 | 4.8927 | 65.76 | -0.2583 | 0.0143 | 0.2726 | 960.6076 | 0.099561 | -436.600323 | -436.59293 | -436.591986 | -436.631986 | 28.583 | OC12C3OC3C1C2C#N | N#CC1C2C3OC3C12O | false | CCC1C2C3CC3C12C | C1C2C1C1OC21 | 123.111 | 26.2038 | -0.73192 | 3 | 1 |
88,902 | 6.11711 | 0.58298 | 0.55865 | 2.2134 | 90.99 | -0.2367 | -0.0062 | 0.2305 | 1,917.2095 | 0.133385 | -384.615507 | -384.605968 | -384.605024 | -384.65067 | 34.867 | OC1CC1CC#CC#C | C#CC#CCC1CC1O | false | CCCCCC1CC1C | C1CC1 | 120.151 | 35.3398 | 0.3939 | 1 | 1 |
70,212 | 3.21878 | 1.35163 | 1.1296 | 2.3939 | 72.7 | -0.2585 | 0.0241 | 0.2826 | 1,112.1279 | 0.148051 | -439.087659 | -439.079637 | -439.078693 | -439.120157 | 31.008 | CC12COC(=N)CC1O2 | CC12COC(=N)CC1O2 | true | CC1CCC2(C)CC2C1 | N=C1CC2OC2CO1 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
62,819 | 2.32035 | 1.55149 | 1.36061 | 4.1947 | 73.92 | -0.2581 | 0.0082 | 0.2663 | 1,031.3737 | 0.13596 | -417.949159 | -417.940901 | -417.939957 | -417.981653 | 31.929 | CC1(O)C2CC1(N2)C#N | CC1(O)C2CC1(C#N)N2 | false | CCC12CC(C1)C2(C)C | C1C2CC1N2 | 124.143 | 30.5085 | -0.62472 | 3 | 2 |
29,249 | 3.2882 | 1.4152 | 0.99063 | 4.0603 | 68.59 | -0.2063 | -0.0321 | 0.1741 | 1,094.7048 | 0.104031 | -470.104416 | -470.096826 | -470.095882 | -470.136367 | 29.078 | NC1=CNC(=O)NC1=O | Nc1c[nH]c(=O)[nH]c1=O | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]c(=O)[nH]1 | 127.103 | 32.0958 | -1.3546 | 3 | 3 |
43,732 | 4.55955 | 1.09665 | 1.05072 | 4.6212 | 74.8 | -0.2585 | -0.0055 | 0.253 | 1,166.4556 | 0.136799 | -421.873214 | -421.865704 | -421.864759 | -421.905697 | 28.86 | O=C1CC2(CCC=C2)O1 | O=C1CC2(C=CCC2)O1 | false | CC1CC2(CCCC2)C1 | O=C1CC2(C=CCC2)O1 | 124.139 | 31.814 | 1.0221 | 2 | 0 |
78,719 | 4.65377 | 1.16584 | 1.0565 | 3.5214 | 78.47 | -0.2494 | 0.012 | 0.2614 | 1,143.3926 | 0.136987 | -380.813047 | -380.805535 | -380.804591 | -380.844863 | 29.29 | CC1C2C3N1CC23C#N | CC1C2C3N1CC23C#N | true | CCC12CC3C(C)C1C32 | C1C2C3CN1C23 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
54,280 | 2.2337 | 1.37213 | 1.05612 | 5.5225 | 76.14 | -0.2576 | -0.0247 | 0.2329 | 1,198.0405 | 0.145758 | -401.975089 | -401.965669 | -401.964724 | -402.009975 | 34.02 | CC(=O)C1(CC#N)CC1 | CC(=O)C1(CC#N)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 123.155 | 32.578 | 1.26928 | 2 | 0 |
61,419 | 2.57835 | 1.12109 | 0.90786 | 3.004 | 73.63 | -0.2361 | 0.0127 | 0.2488 | 1,343.1872 | 0.157837 | -456.426195 | -456.415771 | -456.414827 | -456.462561 | 36.927 | CC(NC(C)=O)C(N)=O | CC(=O)NC(C)C(N)=O | false | CC(C)CC(C)C(C)C | 130.147 | 32.4731 | -1.0037 | 2 | 2 | |
51,901 | 5.93564 | 0.72994 | 0.66909 | 6.2663 | 73.56 | -0.2258 | -0.0084 | 0.2174 | 1,620.1173 | 0.135848 | -455.165306 | -455.156443 | -455.155498 | -455.201056 | 30.574 | O=CCN=C1NCCO1 | O=CCN=C1NCCO1 | true | CCCCC1CCCC1 | N=C1NCCO1 | 128.131 | 32.3207 | -0.8389 | 3 | 1 |
132,448 | 3.21944 | 1.39818 | 0.97631 | 4.7742 | 72.42 | -0.1969 | -0.0372 | 0.1597 | 1,102.8708 | 0.102674 | -474.188188 | -474.180646 | -474.179702 | -474.220081 | 29.17 | NC1=CN=C(F)C(=N)N1 | N=c1[nH]c(N)cnc1F | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
123,040 | 4.64961 | 0.56738 | 0.53666 | 2.5275 | 76.24 | -0.2387 | 0.0718 | 0.3104 | 2,051.6482 | 0.180104 | -461.320281 | -461.309813 | -461.308869 | -461.357088 | 37.198 | OCCCOC1CC1O | OCCCOC1CC1O | true | CCCCCC1CC1C | C1CC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
61,127 | 5.70484 | 0.59875 | 0.55431 | 0.5649 | 98.61 | -0.2444 | -0.0149 | 0.2295 | 1,914.7689 | 0.132048 | -347.472758 | -347.462595 | -347.46165 | -347.508213 | 36.777 | CC(CC#C)C#CC#C | C#CC#CC(C)CC#C | false | CCCCC(C)CCC | 116.163 | 39.223 | 1.2824 | 0 | 0 | |
35,710 | 2.39939 | 1.51602 | 1.08608 | 3.0569 | 73.52 | -0.2544 | 0.0187 | 0.2732 | 1,124.1216 | 0.134352 | -421.73554 | -421.727002 | -421.726058 | -421.769588 | 31.045 | C#CC1OCC1C1CO1 | C#CC1OCC1C1CO1 | true | CCC1CCC1C1CC1 | C1OCC1C1CO1 | 124.139 | 31.803 | 0.0334 | 2 | 0 |
95,731 | 3.02887 | 1.24803 | 0.95136 | 3.1045 | 68.32 | -0.2306 | 0.0042 | 0.2348 | 1,202.8305 | 0.149048 | -476.238132 | -476.229745 | -476.228801 | -476.271202 | 31.829 | OC1CNCC(=O)OC1 | O=C1CNCC(O)CO1 | false | CC1CCCC(C)CC1 | O=C1CNCCCO1 | 131.131 | 29.8355 | -1.5063 | 4 | 2 |
14,024 | 3.29322 | 1.58284 | 1.3153 | 1.1219 | 75.89 | -0.2327 | 0.0789 | 0.3116 | 1,028.3402 | 0.176365 | -348.964881 | -348.956481 | -348.955537 | -348.99787 | 31.259 | COC1CC11CCC1 | COC1CC12CCC2 | false | CCC1CC12CCC2 | C1CC2(C1)CC2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
118,437 | 1.68889 | 1.21753 | 0.79403 | 5.2174 | 79.14 | -0.2432 | 0.0246 | 0.2679 | 1,531.6025 | 0.193161 | -441.525937 | -441.515303 | -441.514359 | -441.56256 | 37.793 | CC[NH2+]C(CC)C([O-])=O | CC[NH2+]C(CC)C(=O)[O-] | false | CCCC(CC)C(C)C | 131.175 | 31.5524 | -1.9018 | 2 | 1 | |
77,063 | 3.21847 | 1.059 | 0.87239 | 2.6116 | 66.52 | -0.2665 | 0.002 | 0.2685 | 1,263.2004 | 0.111993 | -453.972336 | -453.963477 | -453.962533 | -454.006837 | 31.035 | OC1C(CC#N)NC1=O | N#CCC1NC(=O)C1O | false | CCCC1CC(C)C1C | O=C1CCN1 | 126.115 | 28.1675 | -1.24062 | 3 | 2 |
14,802 | 12.07992 | 0.47933 | 0.46907 | 0.0001 | 76.04 | -0.2617 | 0.0805 | 0.3422 | 2,286.101 | 0.198546 | -387.334843 | -387.324158 | -387.323214 | -387.371478 | 36.59 | OCCCCCCO | OCCCCCCO | true | CCCCCCCC | 118.176 | 32.6396 | 0.5314 | 2 | 2 | |
36,678 | 2.85462 | 1.00718 | 0.81195 | 4.1974 | 76.45 | -0.2652 | 0.0174 | 0.2826 | 1,384.7927 | 0.121935 | -400.694724 | -400.685625 | -400.684681 | -400.729548 | 32.499 | C#CCOC1CC1C#N | C#CCOC1CC1C#N | true | CCCCC1CC1CC | C1CC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
54,272 | 3.01843 | 1.2823 | 1.14608 | 2.3113 | 67.58 | -0.2476 | 0.0277 | 0.2753 | 1,117.3286 | 0.148113 | -476.26074 | -476.251901 | -476.250957 | -476.294502 | 33.231 | NC(=O)C1(O)CCOC1 | NC(=O)C1(O)CCOC1 | true | CC(C)C1(C)CCCC1 | C1CCOC1 | 131.131 | 29.5802 | -1.3769 | 3 | 2 |
79,426 | 3.76399 | 1.23303 | 1.05048 | 2.2813 | 77.6 | -0.2283 | -0.0367 | 0.1916 | 1,162.3013 | 0.146705 | -401.856417 | -401.848436 | -401.847491 | -401.889055 | 30.291 | CC1C2N3CC2(C=O)C13 | CC1C2N3CC2(C=O)C13 | true | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
57,557 | 3.87071 | 0.68096 | 0.66323 | 4.9616 | 80.7 | -0.2424 | 0.0271 | 0.2696 | 1,758.4199 | 0.180076 | -420.414827 | -420.403994 | -420.40305 | -420.450979 | 39.027 | CC(C)(O)CNCC#N | CC(C)(O)CNCC#N | true | CCCCCC(C)(C)C | 128.175 | 34.7805 | -0.12952 | 3 | 2 | |
13,661 | 4.9484 | 0.95644 | 0.86638 | 4.3485 | 73.37 | -0.2343 | 0.0244 | 0.2587 | 1,325.6978 | 0.153479 | -343.969785 | -343.960992 | -343.960048 | -344.003897 | 31.382 | CC1CC1NCC#N | CC1CC1NCC#N | true | CCCCC1CC1C | C1CC1 | 110.16 | 31.1847 | 0.50798 | 2 | 1 |
68,737 | 2.42199 | 1.67502 | 1.3464 | 4.6746 | 74.34 | -0.2505 | 0.0192 | 0.2697 | 992.3196 | 0.124809 | -400.71712 | -400.709546 | -400.708602 | -400.749012 | 29.731 | OC12CC1(C#N)C1CC21 | N#CC12CC1(O)C1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1CC21 | 121.139 | 29.2098 | 0.28088 | 2 | 1 |
106,504 | 3.0852 | 1.33618 | 1.16733 | 0.1724 | 90.19 | -0.2291 | 0.0237 | 0.2528 | 1,189.6975 | 0.207767 | -351.162672 | -351.154405 | -351.153461 | -351.195005 | 33.927 | CCC12CC(C1)CC=C2 | CCC12C=CCC(C1)C2 | false | CCC12CCCC(C1)C2 | C1=CC2CC(C1)C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
84,732 | 2.30757 | 1.68784 | 1.29234 | 2.8113 | 81.7 | -0.2102 | -0.0256 | 0.1846 | 1,047.0153 | 0.149961 | -402.002515 | -401.994453 | -401.993509 | -402.034923 | 31.184 | CC1C=CC=CNC1=O | CC1C=CC=CNC1=O | true | CC1CCCCCC1C | O=C1CC=CC=CN1 | 123.155 | 35.5867 | 0.8222 | 1 | 1 |
59,877 | 4.04564 | 0.77571 | 0.71723 | 2.3123 | 84.23 | -0.2554 | -0.023 | 0.2324 | 1,674.2071 | 0.192673 | -404.353321 | -404.343061 | -404.342117 | -404.389489 | 37.069 | CC(C)CC(=O)C1CN1 | CC(C)CC(=O)C1CN1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 127.187 | 36.2527 | 0.5734 | 2 | 1 |
129,120 | 5.21115 | 1.37446 | 1.09513 | 3.0745 | 65.8 | -0.2534 | -0.0315 | 0.222 | 1,000.3455 | 0.092081 | -448.920224 | -448.913882 | -448.912938 | -448.951224 | 24.056 | N=C1CN2N=NC=C2O1 | N=C1Cn2nncc2O1 | false | CC1CC2CCCC2C1 | N=C1Cn2nncc2O1 | 124.103 | 28.3767 | -0.35223 | 5 | 1 |
24,633 | 4.40522 | 1.36542 | 1.12968 | 3.8676 | 73.28 | -0.2249 | 0.0191 | 0.2439 | 1,038.7308 | 0.114572 | -416.776987 | -416.770178 | -416.769234 | -416.808496 | 25.986 | C1OC11CN2C=CN=C12 | c1cn2c(n1)C1(CO1)C2 | false | C1CC2CC3(CC3)C2C1 | c1cn2c(n1)C1(CO1)C2 | 122.127 | 29.857 | 0.1222 | 3 | 0 |
30,914 | 2.08826 | 1.6667 | 0.98924 | 1.3067 | 81.12 | -0.1775 | 0.0334 | 0.2109 | 1,203.5429 | 0.159907 | -419.229853 | -419.220241 | -419.219296 | -419.264156 | 35.277 | CN1C=CC(N)=C1CO | Cn1ccc(N)c1CO | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 126.159 | 35.7482 | 0.0996 | 3 | 2 |
44,290 | 3.94917 | 1.87378 | 1.63705 | 4.0491 | 67.78 | -0.2486 | 0.0227 | 0.2713 | 819.4065 | 0.115824 | -416.74937 | -416.743743 | -416.742799 | -416.779244 | 23.834 | N=C1OC2C3C4C3N1C24 | N=C1OC2C3C4C2N1C34 | false | CC1CC2C3C1C1C2C31 | N=C1OC2C3C4C2N1C34 | 122.127 | 28.9947 | -0.36763 | 2 | 1 |
75,691 | 2.22428 | 1.79886 | 1.22479 | 2.0819 | 72.4 | -0.2399 | -0.0316 | 0.2084 | 1,038.6575 | 0.135618 | -421.867314 | -421.859179 | -421.858235 | -421.900289 | 30.499 | CC1C(=O)C2CC2C1=O | CC1C(=O)C2CC2C1=O | true | CC1C(C)C2CC2C1C | O=C1CC(=O)C2CC12 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
3,605 | 4.92819 | 2.25016 | 1.8935 | 2.837 | 56.55 | -0.2327 | 0.0828 | 0.3156 | 702.298 | 0.12489 | -345.606444 | -345.599788 | -345.598844 | -345.636975 | 25.074 | OC1CC1C1CO1 | OC1CC1C1CO1 | true | CC1CC1C1CC1 | C1CC1C1CO1 | 100.117 | 23.8538 | -0.234 | 2 | 1 |
93,551 | 2.96655 | 1.29199 | 0.96543 | 3.128 | 77.95 | -0.2276 | -0.0214 | 0.2062 | 1,231.401 | 0.158626 | -423.040099 | -423.031326 | -423.030382 | -423.074681 | 32.631 | CC1OCC(=O)CC=C1 | CC1C=CCC(=O)CO1 | false | CC1CCCC(C)CC1 | O=C1CC=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
118,349 | 1.80631 | 1.30327 | 0.95529 | 2.602 | 79.99 | -0.2134 | -0.0222 | 0.1912 | 1,378.8491 | 0.190222 | -441.458993 | -441.447809 | -441.446865 | -441.495919 | 38.672 | COCC(C=O)N(C)C | COCC(C=O)N(C)C | true | CCCC(CC)C(C)C | 131.175 | 35.415 | -0.2381 | 3 | 0 | |
11,151 | 5.98426 | 1.28658 | 1.07288 | 2.7311 | 66.79 | -0.2654 | -0.0571 | 0.2083 | 1,006.4012 | 0.095624 | -361.512854 | -361.505918 | -361.504973 | -361.5445 | 25.119 | O=C1CC=C(C1)C#N | N#CC1=CCC(=O)C1 | false | CCC1CCC(C)C1 | O=C1CC=CC1 | 107.112 | 27.937 | 0.79928 | 2 | 0 |
17,549 | 4.5569 | 1.76193 | 1.60842 | 0.9372 | 63.14 | -0.2645 | 0.0826 | 0.347 | 824.9988 | 0.131218 | -383.712015 | -383.705559 | -383.704615 | -383.742662 | 25.424 | C1OC11CC2OC2C1 | C1OC12CC1OC1C2 | false | C1C2CC3(CC3)CC12 | C1OC12CC1OC1C2 | 112.128 | 26.578 | 0.3166 | 2 | 0 |
101,019 | 2.50264 | 1.05169 | 0.86987 | 3.0172 | 84.79 | -0.242 | 0.0625 | 0.3045 | 1,466.4499 | 0.21697 | -405.525113 | -405.514739 | -405.513794 | -405.56032 | 39.327 | CCC(C)C1(CO)CN1 | CCC(C)C1(CO)CN1 | true | CCC(C)C1(CC)CC1 | C1CN1 | 129.203 | 37.2745 | 0.3668 | 2 | 2 |
71,884 | 2.73491 | 1.67503 | 1.28329 | 1.1693 | 81.9 | -0.2408 | 0.0802 | 0.321 | 1,061.0201 | 0.182524 | -387.059394 | -387.05124 | -387.050295 | -387.091295 | 33.432 | CC12CC3CC(O)(C1)C23 | CC12CC3CC(O)(C1)C32 | false | CC12CC3CC(C)(C1)C32 | C1C2CC3CC1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
34,138 | 2.99237 | 1.72622 | 1.39441 | 4.52 | 70.21 | -0.2582 | -0.0396 | 0.2187 | 913.6775 | 0.101492 | -399.476319 | -399.469824 | -399.46888 | -399.507179 | 25.933 | N#CC12OC3C1C=CC23 | N#CC12OC3C1C=CC32 | false | CCC12CC3C1CCC32 | C1=CC2C3OC2C13 | 119.123 | 29.337 | 0.46338 | 2 | 0 |
77,793 | 2.66782 | 1.46574 | 1.11904 | 1.8702 | 66.68 | -0.2835 | -0.0366 | 0.2469 | 1,045.6073 | 0.08844 | -452.710693 | -452.703063 | -452.702119 | -452.742962 | 28.422 | OC1C2C(=N)OC12C#N | N#CC12OC(=N)C1C2O | false | CCC12CC(C)C1C2C | N=C1OC2CC12 | 124.099 | 26.6525 | -0.75305 | 4 | 2 |
45,735 | 2.88447 | 1.54175 | 1.18415 | 3.4125 | 73.72 | -0.2475 | -0.0311 | 0.2163 | 1,050.2349 | 0.136185 | -421.830251 | -421.822471 | -421.821527 | -421.863351 | 28.934 | O=C1CC=CC11COC1 | O=C1CC=CC12COC2 | false | CC1CCCC12CCC2 | O=C1CC=CC12COC2 | 124.139 | 32.016 | 0.532 | 2 | 0 |
110,986 | 2.45182 | 1.2793 | 1.22069 | 1.1145 | 71.15 | -0.2535 | 0.0571 | 0.3106 | 1,137.531 | 0.158705 | -460.097504 | -460.088656 | -460.087712 | -460.130786 | 34.263 | OCC1C2CC1(O)C2O | OCC1C2CC1(O)C2O | true | CCC1C2CC1(C)C2C | C1C2CC1C2 | 130.143 | 29.6394 | -1.2796 | 3 | 3 |
9,498 | 2.86866 | 1.7121 | 1.53331 | 5.9388 | 68.6 | -0.2425 | 0.0306 | 0.2731 | 921.8371 | 0.143181 | -360.031826 | -360.023356 | -360.022412 | -360.064452 | 31.406 | NC1CCC1(N)C#N | N#CC1(N)CCC1N | false | CCC1(C)CCC1C | C1CCC1 | 111.148 | 29.7408 | -0.67142 | 3 | 2 |
52,405 | 5.26564 | 0.57514 | 0.56316 | 3.0362 | 73.35 | -0.256 | 0.0043 | 0.2603 | 1,922.0366 | 0.158082 | -460.156813 | -460.147306 | -460.146362 | -460.193688 | 32.109 | O=COCCC1COC1 | O=COCCC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 130.143 | 30.942 | 0.1959 | 3 | 0 |
13,407 | 5.7303 | 1.03154 | 0.92566 | 1.0283 | 71.97 | -0.2524 | 0.0911 | 0.3435 | 1,308.9181 | 0.177132 | -386.150315 | -386.141541 | -386.140597 | -386.184922 | 30.774 | CCCC1OCCO1 | CCCC1OCCO1 | true | CCCC1CCCC1 | C1COCO1 | 116.16 | 30.6 | 1.1594 | 2 | 0 |
111,058 | 3.00804 | 1.04255 | 0.90707 | 1.4608 | 86.8 | -0.2629 | 0.0745 | 0.3374 | 1,408.759 | 0.205701 | -388.238913 | -388.229389 | -388.228445 | -388.273535 | 36.121 | CCC1C2CC1(CO)C2 | CCC1C2CC1(CO)C2 | true | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
59,326 | 3.43793 | 1.01048 | 0.82371 | 3.7175 | 85.89 | -0.2348 | -0.0431 | 0.1917 | 1,424.683 | 0.182139 | -387.137274 | -387.128052 | -387.127108 | -387.171624 | 34.798 | CC(C)C1CC(=O)C=C1 | CC(C)C1C=CC(=O)C1 | false | CC1CCC(C(C)C)C1 | O=C1C=CCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
118,697 | 2.36565 | 1.0601 | 0.98843 | 1.5963 | 76.24 | -0.2348 | 0.0702 | 0.305 | 1,373.5289 | 0.179187 | -461.327447 | -461.316732 | -461.315788 | -461.36319 | 38.703 | COCC1(O)C(C)C1O | COCC1(O)C(C)C1O | true | CCCC1(C)C(C)C1C | C1CC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
50,553 | 2.94906 | 1.30209 | 1.221 | 4.1818 | 71.67 | -0.242 | -0.0271 | 0.2149 | 1,096.431 | 0.147601 | -439.061221 | -439.052999 | -439.052055 | -439.094949 | 30.432 | O=CC1CC2(CN2)CO1 | O=CC1CC2(CN2)CO1 | true | CCC1CCC2(CC2)C1 | C1CC2(CN2)CO1 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
74,223 | 2.28932 | 1.53867 | 0.96491 | 4.69 | 84.81 | -0.2026 | -0.0065 | 0.1961 | 1,216.1166 | 0.161884 | -419.229064 | -419.220663 | -419.219719 | -419.262112 | 32.613 | NC1=CC(=N)OCCC1 | N=C1C=C(N)CCCO1 | false | CC1CCCCC(C)C1 | N=C1C=CCCCO1 | 126.159 | 35.1831 | 0.61667 | 3 | 2 |
48,624 | 3.57015 | 1.40217 | 1.20452 | 2.8679 | 77.1 | -0.2185 | -0.0327 | 0.1858 | 1,048.6071 | 0.148743 | -401.922118 | -401.914671 | -401.913727 | -401.954117 | 29.372 | O=CC12CN(C1)CC=C2 | O=CC12C=CCN(C1)C2 | false | CCC12CCCC(C1)C2 | C1=CC2CN(C1)C2 | 123.155 | 34.077 | 0.0571 | 2 | 0 |
68,907 | 2.62531 | 1.61972 | 1.22736 | 5.2993 | 68.31 | -0.2725 | 0.0415 | 0.314 | 1,050.1975 | 0.134499 | -459.010897 | -459.002645 | -459.0017 | -459.043398 | 31.362 | CC12CC1(C)OC(=O)O2 | CC12CC1(C)OC(=O)O2 | true | CC1CC2(C)CC2(C)C1 | O=C1OC2CC2O1 | 128.127 | 28.993 | 1.0743 | 3 | 0 |
58,011 | 3.6638 | 0.83484 | 0.77749 | 2.6629 | 66.16 | -0.2695 | -0.0402 | 0.2293 | 1,477.5632 | 0.131875 | -496.136134 | -496.126065 | -496.125121 | -496.172769 | 34.37 | CC(O)C(=O)OCC=O | CC(O)C(=O)OCC=O | true | CCCCC(C)C(C)C | 132.115 | 28.7038 | -0.8907 | 4 | 1 | |
115,991 | 2.24362 | 1.4128 | 0.91288 | 4.2974 | 73.72 | -0.2583 | -0.0585 | 0.1998 | 1,219.4914 | 0.124549 | -437.897176 | -437.888725 | -437.887781 | -437.930988 | 30.3 | OCC1OCC=C1C#N | N#CC1=CCOC1CO | false | CCC1CCCC1CC | C1=CCOC1 | 125.127 | 30.5218 | -0.17252 | 3 | 1 |
70,730 | 2.53499 | 1.53133 | 1.12342 | 1.2337 | 84.62 | -0.2269 | 0.0221 | 0.2489 | 1,152.0197 | 0.1841 | -387.086052 | -387.077728 | -387.076784 | -387.118589 | 33.56 | OC12CC1CCCC=C2 | OC12C=CCCCC1C2 | false | CC12CCCCCC1C2 | C1=CC2CC2CCC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
95,134 | 2.12705 | 1.86307 | 1.46074 | 3.3539 | 77.24 | -0.2376 | -0.0149 | 0.2228 | 1,016.2065 | 0.173151 | -403.151366 | -403.143408 | -403.142464 | -403.183636 | 31.462 | CC1CCC2NC1C2=O | CC1CCC2NC1C2=O | true | CC1CCC2CC1C2C | O=C1C2CCCC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
127,892 | 2.69312 | 1.63972 | 1.02562 | 2.8247 | 78.2 | -0.2116 | -0.0431 | 0.1685 | 1,099.2886 | 0.113372 | -446.264675 | -446.256049 | -446.255105 | -446.298743 | 30.611 | CN=C1N=NNN=C1N | CN=c1nn[nH]nc1N | false | CCC1CCCCC1C | N=c1cn[nH]nn1 | 126.123 | 30.0771 | -1.6876 | 5 | 2 |
57,653 | 2.97482 | 0.96773 | 0.90733 | 2.6826 | 86.16 | -0.2448 | -0.0228 | 0.222 | 1,417.4082 | 0.202946 | -388.29054 | -388.280067 | -388.279123 | -388.326961 | 38.708 | CC(C)(CC=O)C1CC1 | CC(C)(CC=O)C1CC1 | true | CCCC(C)(C)C1CC1 | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
13,629 | 3.66879 | 1.16664 | 1.0286 | 2.2588 | 75.38 | -0.243 | 0.0713 | 0.3144 | 1,248.0309 | 0.187284 | -366.241619 | -366.231842 | -366.230898 | -366.276462 | 35.286 | CCC(O)C1NC1C | CCC(O)C1NC1C | true | CCC(C)C1CC1C | C1CN1 | 115.176 | 32.6835 | 0.1176 | 2 | 2 |
76,344 | 2.23954 | 1.34342 | 0.9362 | 2.8857 | 83.75 | -0.2242 | -0.0269 | 0.1973 | 1,322.1951 | 0.191284 | -404.341756 | -404.33135 | -404.330406 | -404.37747 | 37.472 | CC1C(C)N(C)C1C=O | CC1C(C)N(C)C1C=O | true | CCC1C(C)C(C)C1C | C1CNC1 | 127.187 | 36.241 | 0.5239 | 2 | 0 |
2,633 | 7.63245 | 1.25158 | 1.14332 | 5.3992 | 55.48 | -0.2713 | 0.0073 | 0.2785 | 963.0979 | 0.101931 | -340.676668 | -340.669125 | -340.668181 | -340.709143 | 25.063 | O=CNCCC#N | N#CCCNC=O | false | CCCCCCC | 98.105 | 24.2967 | -0.35392 | 2 | 1 | |
25,844 | 3.97866 | 1.21009 | 0.9394 | 3.3242 | 74.85 | -0.2569 | -0.0562 | 0.2006 | 1,169.145 | 0.115713 | -416.900411 | -416.893 | -416.892056 | -416.9327 | 28.084 | NC(=O)C1=CC=NC=C1 | NC(=O)c1ccncc1 | false | CC(C)C1CCCCC1 | c1ccncc1 | 122.127 | 32.7549 | 0.1805 | 2 | 1 |
4,951 | 3.33548 | 2.52352 | 1.43662 | 4.5182 | 60.3 | -0.2207 | -0.0498 | 0.1709 | 781.6267 | 0.085862 | -414.702156 | -414.695793 | -414.694848 | -414.732776 | 23.908 | N=C1NC=COC1=O | N=c1[nH]ccoc1=O | false | CC1CCCCC1C | N=c1[nH]ccoc1=O | 112.088 | 25.1834 | -0.55263 | 3 | 2 |
53,586 | 4.47652 | 0.66881 | 0.61834 | 4.3959 | 86.29 | -0.2522 | 0.0246 | 0.2768 | 1,800.8842 | 0.146232 | -364.79558 | -364.785658 | -364.784713 | -364.832651 | 34.205 | CC#CCC1CC1C#N | CC#CCC1CC1C#N | true | CCCCC1CC1CC | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
59,375 | 4.10081 | 0.87912 | 0.82701 | 4.4839 | 79.85 | -0.2757 | 0.003 | 0.2787 | 1,452.5367 | 0.169764 | -403.150758 | -403.141131 | -403.140187 | -403.186093 | 34.775 | CC(C)C1CC(O1)C#N | CC(C)C1CC(C#N)O1 | false | CCC1CC(C(C)C)C1 | C1COC1 | 125.171 | 33.729 | 1.32348 | 2 | 0 |
46,298 | 3.26013 | 1.3245 | 1.23035 | 3.3994 | 75.78 | -0.2222 | 0.0061 | 0.2282 | 1,072.2414 | 0.13737 | -417.996976 | -417.98928 | -417.988336 | -418.029387 | 29.419 | N=C1OCC11NCC=C1 | N=C1OCC12C=CCN2 | false | CC1CCC12CCCC2 | N=C1OCC12C=CCN2 | 124.143 | 33.5524 | -0.10793 | 3 | 2 |
130,455 | 3.36076 | 1.11718 | 0.87045 | 7.7775 | 67.13 | -0.2418 | 0.0063 | 0.2481 | 1,279.2796 | 0.126168 | -471.22915 | -471.221074 | -471.22013 | -471.262265 | 29.842 | [NH3+]CCC1=NOC([O-])=N1 | [NH3+]CCc1noc([O-])n1 | false | CCCC1CCC(C)C1 | c1ncon1 | 129.119 | 25.2031 | -2.0724 | 4 | 1 |
73,152 | 2.57528 | 1.61672 | 1.38607 | 1.1736 | 78.55 | -0.2322 | 0.0677 | 0.2999 | 1,040.0197 | 0.170952 | -403.091401 | -403.083114 | -403.08217 | -403.124135 | 32.355 | CC12OCC1CC21CN1 | CC12OCC1CC21CN1 | true | CC12CCC1CC21CC1 | C1OC2C1CC21CN1 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
77,237 | 3.01372 | 1.07643 | 0.89536 | 2.8984 | 66.97 | -0.2486 | -0.0497 | 0.1989 | 1,263.6859 | 0.12198 | -475.00117 | -474.992192 | -474.991248 | -475.036014 | 31.389 | OC1C(NC1C=O)C=O | O=CC1NC(C=O)C1O | false | CCC1CC(CC)C1C | C1CNC1 | 129.115 | 28.8465 | -1.9145 | 4 | 2 |
44,176 | 5.83502 | 1.05714 | 0.9698 | 2.6262 | 64.73 | -0.2922 | -0.0331 | 0.2591 | 1,134.8101 | 0.089493 | -452.710191 | -452.703036 | -452.702092 | -452.742303 | 26.11 | N=C1OC2C(OC12)C#N | N#CC1OC2C(=N)OC12 | false | CCC1CC2C(C)CC12 | N=C1OC2COC12 | 124.099 | 26.8737 | -0.34655 | 4 | 1 |
75,168 | 3.13794 | 1.37242 | 0.96622 | 4.8998 | 78.62 | -0.2464 | -0.0356 | 0.2108 | 1,182.8212 | 0.136772 | -418.066519 | -418.058087 | -418.057143 | -418.099716 | 30.782 | CC1=CCN(C=O)C1=N | CC1=CCN(C=O)C1=N | true | CCC1CCC(C)C1C | N=C1C=CCN1 | 124.143 | 34.2537 | 0.38197 | 2 | 1 |
100,639 | 2.16524 | 1.23248 | 1.10096 | 2.7465 | 73.43 | -0.254 | 0.0394 | 0.2934 | 1,226.2045 | 0.154952 | -460.109445 | -460.098848 | -460.097904 | -460.14447 | 39.637 | CC(O)(C#C)C(O)CO | C#CC(C)(O)C(O)CO | false | CCC(C)C(C)(C)CC | 130.143 | 32.5494 | -1.2762 | 3 | 3 | |
124,279 | 2.66678 | 1.57318 | 0.99672 | 3.8182 | 75.25 | -0.2025 | -0.0336 | 0.1689 | 1,133.8727 | 0.125541 | -434.112926 | -434.104454 | -434.10351 | -434.146264 | 31.436 | CC(=O)C1=NNC=C1N | CC(=O)c1n[nH]cc1N | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 125.131 | 33.0046 | 0.1945 | 3 | 2 |
24,638 | 4.40389 | 1.15304 | 0.98475 | 0.9788 | 83.02 | -0.2426 | -0.0425 | 0.2001 | 1,199.4316 | 0.138862 | -380.906703 | -380.899475 | -380.898531 | -380.938887 | 27.77 | C1CC1C1=CN=CC=N1 | c1cnc(C2CC2)cn1 | false | C1CCC(C2CC2)CC1 | c1cnc(C2CC2)cn1 | 120.155 | 34.007 | 1.354 | 2 | 0 |
59,077 | 2.16723 | 1.3317 | 1.04661 | 1.4081 | 78.08 | -0.2491 | 0.0366 | 0.2857 | 1,228.8898 | 0.155727 | -422.971028 | -422.960815 | -422.959871 | -423.006155 | 37.605 | CC(O)C1C(O)C1C#C | C#CC1C(O)C1C(C)O | false | CCC1C(C)C1C(C)C | C1CC1 | 126.155 | 33.5006 | -0.3927 | 2 | 2 |
90,027 | 2.81047 | 1.23553 | 1.02589 | 1.3827 | 85.98 | -0.234 | 0.0812 | 0.3152 | 1,296.2933 | 0.204979 | -388.281797 | -388.272433 | -388.271489 | -388.316044 | 36.053 | CC1CC2(CCC2C)O1 | CC1CC2(CCC2C)O1 | true | CC1CC2(CCC2C)C1 | C1CC2(C1)CCO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
72,899 | 2.79654 | 1.77969 | 1.43156 | 2.8032 | 73.46 | -0.2403 | 0.0825 | 0.3228 | 972.3107 | 0.159986 | -423.006196 | -422.998718 | -422.997773 | -423.037815 | 30.03 | CC12CC3OC3C1CO2 | CC12CC3OC3C1CO2 | true | CC12CCC1C1CC1C2 | C1C2OCC2C2OC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
9,315 | 6.66322 | 0.83061 | 0.75175 | 3.6574 | 69.2 | -0.2428 | -0.089 | 0.1539 | 1,456.9012 | 0.128513 | -379.930544 | -379.921431 | -379.920487 | -379.965259 | 30.761 | CCNCC(=O)C#N | CCNCC(=O)C#N | true | CCCCC(C)CC | 112.132 | 29.1637 | -0.31142 | 3 | 1 | |
93,412 | 2.85136 | 1.32786 | 0.93916 | 5.672 | 86.81 | -0.205 | -0.0223 | 0.1827 | 1,260.5571 | 0.171592 | -403.192877 | -403.183889 | -403.182945 | -403.226451 | 33.768 | CN1CCC(=O)C=C1C | CC1=CC(=O)CCN1C | false | CC1CCC(C)C(C)C1 | O=C1C=CNCC1 | 125.171 | 36.011 | 0.7948 | 2 | 0 |
125,033 | 3.4289 | 1.29408 | 0.9474 | 6.6589 | 72.11 | -0.2369 | -0.0593 | 0.1776 | 1,174.2049 | 0.112188 | -450.137121 | -450.128425 | -450.127481 | -450.170801 | 30.608 | CC1=C(N)N(C=O)N=N1 | Cc1nnn(C=O)c1N | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 126.119 | 31.3199 | -0.79298 | 5 | 1 |
131,694 | 3.10309 | 0.71648 | 0.60508 | 4.5123 | 62.67 | -0.2589 | -0.0559 | 0.2031 | 1,703.4918 | 0.082106 | -489.928817 | -489.917062 | -489.916117 | -489.972703 | 33.961 | OCC1=CON=NC1=O | O=c1nnocc1CO | false | CCC1CCCCC1C | O=c1cconn1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
31,496 | 3.22506 | 1.0512 | 0.8242 | 0.6958 | 78.05 | -0.1792 | 0.033 | 0.2122 | 1,376.8045 | 0.146881 | -439.118478 | -439.108656 | -439.107712 | -439.153715 | 35.075 | CC1=C(O)C=C(CO)N1 | Cc1[nH]c(CO)cc1O | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 127.143 | 33.1173 | 0.52102 | 2 | 3 |
61,336 | 4.59041 | 0.60392 | 0.55262 | 1.6304 | 80.99 | -0.2642 | -0.063 | 0.2012 | 1,900.1926 | 0.131774 | -421.818824 | -421.808471 | -421.807527 | -421.856619 | 34.261 | CC(CC#CC=O)C=O | CC(C=O)CC#CC=O | false | CCCCCC(C)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
70,411 | 2.28133 | 1.50443 | 1.38268 | 3.4658 | 78.87 | -0.2369 | -0.0296 | 0.2073 | 1,083.8965 | 0.168851 | -403.117829 | -403.108604 | -403.10766 | -403.151527 | 34.677 | CC12CN1CC2(C)C=O | CC1(C=O)CN2CC21C | false | CCC1(C)CC2CC21C | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
54,388 | 2.58958 | 1.44471 | 1.2137 | 2.9676 | 74.04 | -0.2425 | -0.0266 | 0.2159 | 1,082.121 | 0.134539 | -421.814279 | -421.805851 | -421.804907 | -421.848101 | 30.841 | CC(=O)C12CC(C1)C2=O | CC(=O)C12CC(C1)C2=O | true | CC(C)C12CC(C1)C2C | O=C1C2CC1C2 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
109,614 | 2.68142 | 1.07548 | 0.96903 | 1.5002 | 80.03 | -0.2325 | 0.0187 | 0.2512 | 1,324.0042 | 0.15566 | -422.970283 | -422.96008 | -422.959136 | -423.005639 | 37.722 | CCC1C(O)C1(O)C#C | C#CC1(O)C(O)C1CC | false | CCC1C(C)C1(C)CC | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
18,659 | 3.3192 | 2.35624 | 1.61422 | 2.6184 | 62.35 | -0.2446 | -0.0351 | 0.2095 | 777.6151 | 0.107904 | -382.546577 | -382.540241 | -382.539297 | -382.577097 | 24.37 | O=C1CC=CC2OC12 | O=C1CC=CC2OC12 | true | CC1CCCC2CC12 | O=C1CC=CC2OC12 | 110.112 | 27.425 | 0.2828 | 2 | 0 |
47,417 | 2.86603 | 1.60846 | 1.23913 | 3.8383 | 64.62 | -0.2375 | -0.0014 | 0.236 | 1,006.3379 | 0.12542 | -475.027019 | -475.019359 | -475.018414 | -475.059836 | 27.909 | O=C1OCOC11CNC1 | O=C1OCOC12CNC2 | false | CC1CCCC12CCC2 | O=C1OCOC12CNC2 | 129.115 | 27.6447 | -1.1407 | 4 | 1 |
12,419 | 3.00832 | 2.09675 | 1.52154 | 1.8564 | 63.44 | -0.2496 | 0.0829 | 0.3325 | 879.9329 | 0.154675 | -422.081012 | -422.073352 | -422.072408 | -422.112552 | 29.392 | CC1OCOCC1O | CC1OCOCC1O | true | CC1CCCCC1C | C1COCOC1 | 118.132 | 27.3728 | -0.2599 | 3 | 1 |
61,986 | 3.64135 | 0.80607 | 0.73629 | 3.9285 | 78.82 | -0.2467 | 0.0482 | 0.2949 | 1,565.5504 | 0.157631 | -419.218713 | -419.208205 | -419.207261 | -419.254878 | 37.994 | CC(CNC(N)=O)C#C | C#CC(C)CNC(N)=O | false | CCC(C)CCC(C)C | 126.159 | 35.5831 | -0.076 | 1 | 2 | |
104,626 | 2.39918 | 1.26357 | 0.98655 | 4.9596 | 83.09 | -0.241 | 0.0278 | 0.2688 | 1,298.9096 | 0.181844 | -383.27361 | -383.263774 | -383.26283 | -383.308223 | 36.478 | CCC1(CC(C)N1)C#N | CCC1(C#N)CC(C)N1 | false | CCC1(CC)CC(C)C1 | C1CNC1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
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