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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
85,573 | 2.7994 | 1.39534 | 1.01899 | 0.6823 | 69.98 | -0.251 | 0.0135 | 0.2645 | 1,145.5598 | 0.137634 | -455.222647 | -455.21405 | -455.213106 | -455.257302 | 31.217 | CC1NC(=O)CNC1=O | CC1NC(=O)CNC1=O | true | CC1CCC(C)C(C)C1 | O=C1CNC(=O)CN1 | 128.131 | 30.6144 | -1.3791 | 2 | 2 |
94,098 | 4.73326 | 0.80859 | 0.74191 | 2.8397 | 80.21 | -0.2364 | -0.034 | 0.2023 | 1,536.917 | 0.157171 | -423.043701 | -423.034284 | -423.033339 | -423.079668 | 33.052 | CC1OCC(CC=O)=C1 | CC1C=C(CC=O)CO1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
79,570 | 2.24811 | 1.79085 | 1.33126 | 3.2503 | 74.82 | -0.227 | 0.056 | 0.283 | 1,045.2986 | 0.157027 | -422.954595 | -422.945994 | -422.94505 | -422.987081 | 33.931 | CC12OC1C1C(O)C21C | CC12OC1C1C(O)C12C | false | CC1C2C3CC3(C)C12C | C1C2C1C1OC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
94,513 | 2.90777 | 1.23736 | 0.92649 | 5.5274 | 75.97 | -0.2657 | -0.048 | 0.2178 | 1,243.1423 | 0.135608 | -418.03446 | -418.025341 | -418.024397 | -418.069214 | 31.798 | CC1CCN1C(=O)C#N | CC1CCN1C(=O)C#N | true | CCC(C)C1CCC1C | C1CNC1 | 124.143 | 31.405 | 0.13078 | 2 | 0 |
125,267 | 5.06138 | 1.19366 | 0.97749 | 2.8677 | 83.67 | -0.1996 | -0.0115 | 0.1881 | 1,180.9939 | 0.138971 | -380.905164 | -380.897788 | -380.896843 | -380.936785 | 28.777 | CC1=CC2=C(C1)C=NN2 | CC1=Cc2[nH]ncc2C1 | false | CC1CC2CCCC2C1 | C1=Cc2[nH]ncc2C1 | 120.155 | 35.9427 | 1.3691 | 1 | 1 |
112,062 | 2.02353 | 1.68213 | 0.98619 | 3.59 | 78.25 | -0.2338 | 0.0091 | 0.2428 | 1,195.2837 | 0.148741 | -398.150672 | -398.141845 | -398.140901 | -398.185037 | 31.539 | CCN1C=NCC1C#N | CCN1C=NCC1C#N | true | CCC1CCCC1CC | C1=NCCN1 | 123.159 | 35.14 | 0.24238 | 3 | 0 |
65,817 | 3.66196 | 0.81988 | 0.766 | 4.4938 | 72.41 | -0.2675 | 0.0341 | 0.3016 | 1,484.2175 | 0.146397 | -439.075692 | -439.066473 | -439.065529 | -439.110478 | 33.139 | OC1(CCC#N)COC1 | N#CCCC1(O)COC1 | false | CCCCC1(C)CCC1 | C1COC1 | 127.143 | 30.6158 | 0.05148 | 3 | 1 |
10,657 | 2.7243 | 1.66846 | 1.27481 | 2.5735 | 69.45 | -0.2528 | -0.034 | 0.2188 | 1,031.1147 | 0.150699 | -384.941902 | -384.932821 | -384.931876 | -384.975751 | 32.251 | CCC1(OC1C)C=O | CCC1(C=O)OC1C | false | CCC1(CC)CC1C | C1CO1 | 114.144 | 29.633 | 0.7528 | 2 | 0 |
66,796 | 3.46158 | 2.01122 | 2.0044 | 0.3462 | 73.19 | -0.197 | 0.029 | 0.2261 | 800.8738 | 0.13813 | -380.726366 | -380.720423 | -380.719479 | -380.756302 | 25.187 | CC12C3C4C5C(C1N35)N24 | CC12C3C4C5C(C1N53)N42 | false | CC12C3C4C5C3C1C5C42 | C12C3C4C5C(C1N35)N24 | 120.155 | 31.023 | -0.7399 | 2 | 0 |
113,434 | 2.44665 | 1.23782 | 0.96954 | 0.3344 | 79.28 | -0.2216 | 0.0667 | 0.2884 | 1,304.9019 | 0.180996 | -424.1929 | -424.183345 | -424.182401 | -424.227893 | 35.631 | CC1CC2(CC2CO)O1 | CC1CC2(CC2CO)O1 | true | CCC1CC12CC(C)C2 | C1CC2(CC2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
128,395 | 6.57986 | 0.81379 | 0.7275 | 7.0197 | 79.82 | -0.221 | -0.0399 | 0.1812 | 1,478.8089 | 0.112387 | -450.113017 | -450.104355 | -450.103411 | -450.147732 | 29.648 | CNC=NC1=CN=NO1 | CNC=Nc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 126.119 | 31.5097 | -0.0512 | 4 | 1 |
32,551 | 2.63793 | 1.56068 | 0.98672 | 6.9521 | 76.69 | -0.2011 | -0.0084 | 0.1927 | 1,147.1117 | 0.125899 | -437.926738 | -437.918811 | -437.917867 | -437.959193 | 30 | COC1=CNC=CC1=O | COc1c[nH]ccc1=O | false | CCC1CCCCC1C | O=c1cc[nH]cc1 | 125.127 | 33.6147 | 0.3835 | 2 | 1 |
80,645 | 2.73143 | 1.47062 | 1.17753 | 3.138 | 75.01 | -0.2426 | -0.0232 | 0.2193 | 1,092.702 | 0.159552 | -423.014128 | -423.006095 | -423.005151 | -423.046976 | 30.823 | CC1C2CC(O2)C1C=O | CC1C2CC(O2)C1C=O | true | CCC1C2CC(C2)C1C | C1CC2CC1O2 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
12,065 | 3.96235 | 1.57717 | 1.42077 | 1.7939 | 70.57 | -0.2292 | 0.0685 | 0.2977 | 949.27 | 0.165151 | -365.008823 | -365.000657 | -364.999713 | -365.040913 | 31.143 | CC1(CO)CN2CC12 | CC1(CO)CN2CC21 | false | CCC1(C)CC2CC21 | C1CN2CC12 | 113.16 | 30.5538 | -0.3172 | 2 | 1 |
114,205 | 2.76342 | 1.18583 | 1.02299 | 1.9217 | 78.73 | -0.2542 | 0.0664 | 0.3206 | 1,278.5187 | 0.181324 | -424.196288 | -424.187012 | -424.186067 | -424.230383 | 35.222 | CCC1CC2(CO2)C1O | CCC1CC2(CO2)C1O | true | CCC1CC2(CC2)C1C | C1CC2(C1)CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
102,078 | 2.3482 | 1.17733 | 0.97828 | 5.566 | 77.55 | -0.2424 | -0.015 | 0.2274 | 1,309.1525 | 0.168197 | -440.322159 | -440.311875 | -440.310931 | -440.357739 | 36.337 | CCN(C=O)C(C)C=O | CCN(C=O)C(C)C=O | true | CCC(C)C(CC)CC | 129.159 | 33.97 | 0.0521 | 2 | 0 | |
2,434 | 5.49442 | 2.85847 | 2.48846 | 1.6431 | 60.11 | -0.2252 | 0.0905 | 0.3157 | 604.1409 | 0.125438 | -308.45482 | -308.44905 | -308.448106 | -308.483947 | 22.953 | CC12OC3CC1C23 | CC12OC3CC1C32 | false | CC12CC3CC1C32 | C1C2OC3C1C23 | 96.129 | 24.875 | 0.7936 | 1 | 0 |
53,779 | 3.22856 | 1.08854 | 0.94415 | 1.9707 | 67.39 | -0.2497 | -0.1112 | 0.1385 | 1,232.5072 | 0.083661 | -456.551927 | -456.54217 | -456.541226 | -456.588306 | 32.292 | CC(=O)C(=O)C(=O)C#C | C#CC(=O)C(=O)C(C)=O | false | CCC(C)C(C)C(C)C | 124.095 | 29.528 | -0.6532 | 3 | 0 | |
37,435 | 2.61551 | 1.95712 | 1.94093 | 1.39 | 77.36 | -0.2337 | 0.0116 | 0.2453 | 869.4352 | 0.163229 | -385.878533 | -385.872174 | -385.87123 | -385.908691 | 27.817 | C1C2C1C1OCC2C=C1 | C1=CC2OCC1C1CC21 | false | C1CC2CCC1C1CC21 | C1=CC2OCC1C1CC21 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
42,004 | 3.13987 | 1.51028 | 1.10359 | 3.851 | 79.67 | -0.2334 | 0.0351 | 0.2685 | 1,124.111 | 0.17505 | -403.181334 | -403.173726 | -403.172782 | -403.214132 | 29.513 | C1CC2CCCOC2=N1 | C1COC2=NCCC2C1 | false | C1CCC2CCCC2C1 | C1COC2=NCCC2C1 | 125.171 | 35.595 | 1.2152 | 2 | 0 |
76,481 | 3.49661 | 1.08324 | 1.02578 | 3.7505 | 67.43 | -0.2404 | 0.026 | 0.2663 | 1,190.1085 | 0.122655 | -474.981544 | -474.973084 | -474.97214 | -475.014715 | 31.778 | OC1C(O)C11CC(=N)O1 | N=C1CC2(O1)C(O)C2O | false | CC1CC2(C1)C(C)C2C | N=C1CC2(CC2)O1 | 129.115 | 28.1733 | -1.14183 | 4 | 3 |
30,937 | 2.33725 | 1.3169 | 0.89392 | 4.2353 | 80 | -0.183 | 0.0448 | 0.2278 | 1,323.8798 | 0.159457 | -419.286755 | -419.277156 | -419.276212 | -419.321342 | 34.933 | CCC1=C(C)NC(=O)N1 | CCc1[nH]c(=O)[nH]c1C | false | CCC1CC(C)CC1C | O=c1[nH]cc[nH]1 | 126.159 | 35.5284 | 0.57382 | 1 | 2 |
58,734 | 2.95898 | 1.40672 | 1.21172 | 2.2043 | 77.99 | -0.2365 | 0.0629 | 0.2994 | 1,111.2658 | 0.171115 | -403.080317 | -403.071893 | -403.070949 | -403.113467 | 32.597 | CC(O)C12C3CC1CN23 | CC(O)C12C3CC1N2C3 | false | CC(C)C12C3CC1C2C3 | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
19,184 | 3.16795 | 2.10548 | 1.6925 | 1.2783 | 72.16 | -0.2247 | 0.0158 | 0.2405 | 845.9381 | 0.154543 | -347.768905 | -347.761767 | -347.760822 | -347.799606 | 28.937 | CC1C2C=CC1C2O | CC1C2C=CC1C2O | true | CC1C2CCC1C2C | C1=CC2CC1C2 | 110.156 | 31.2908 | 0.7992 | 1 | 1 |
10,434 | 3.06003 | 1.72935 | 1.38918 | 2.9705 | 68.17 | -0.2555 | -0.0357 | 0.2198 | 951.4903 | 0.153237 | -384.937283 | -384.929103 | -384.928159 | -384.969938 | 30.207 | OCC1(CCC1)C=O | O=CC1(CO)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 114.144 | 29.4338 | 0.3479 | 2 | 1 |
90,444 | 2.84842 | 1.32974 | 1.12017 | 1.4404 | 85.16 | -0.2219 | 0.0205 | 0.2424 | 1,181.9934 | 0.183221 | -387.073202 | -387.064668 | -387.063724 | -387.106142 | 33.658 | CC1CC=C2C(O)CC12 | CC1CC=C2C(O)CC21 | false | CC1CC2C(C)CCC12 | C1=C2CCC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
108,427 | 2.67435 | 1.52841 | 1.18863 | 2.3081 | 75.3 | -0.2392 | 0.0129 | 0.252 | 1,081.3429 | 0.160094 | -423.00946 | -423.001321 | -423.000377 | -423.042248 | 31.151 | OCC12COC1C=CC2 | OCC12CC=CC1OC2 | false | CCC12CCCC1CC2 | C1=CC2OCC2C1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
106,198 | 3.44924 | 1.5029 | 1.42704 | 2.5965 | 73.76 | -0.2203 | 0.0758 | 0.2961 | 986.1323 | 0.148635 | -401.873135 | -401.865949 | -401.865005 | -401.904802 | 28.559 | COC12C3CC4C1N4C23 | COC12C3CC4C1N4C32 | false | CCC12C3CC4C(C41)C32 | C1C2C3C2N2C1C32 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
4,896 | 6.64679 | 1.2472 | 1.05728 | 4.3879 | 60.02 | -0.1883 | 0.0452 | 0.2335 | 1,035.1903 | 0.107823 | -415.907429 | -415.899456 | -415.898511 | -415.941176 | 27.952 | OCC1=CNC(=O)N1 | O=c1[nH]cc(CO)[nH]1 | false | CCC1CCC(C)C1 | O=c1[nH]cc[nH]1 | 114.104 | 27.3362 | -0.8047 | 2 | 3 |
56,844 | 2.80513 | 1.18999 | 1.00066 | 0.8719 | 87.95 | -0.2457 | 0.0581 | 0.3038 | 1,281.8813 | 0.181785 | -349.891975 | -349.882855 | -349.88191 | -349.926023 | 35.134 | CC(C#C)C1C2CCC12 | C#CC(C)C1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
110,192 | 2.65581 | 1.19249 | 0.90719 | 2.7114 | 67.94 | -0.2438 | -0.0422 | 0.2016 | 1,262.466 | 0.121852 | -475.029688 | -475.020447 | -475.019503 | -475.064625 | 31.621 | COC1C(NC1=O)C=O | COC1C(=O)NC1C=O | false | CCC1CC(C)C1CC | O=C1CCN1 | 129.115 | 28.7917 | -1.3013 | 3 | 1 |
10,733 | 2.57925 | 1.82489 | 1.38283 | 0.4245 | 70.78 | -0.2421 | 0.0704 | 0.3125 | 1,003.2558 | 0.174441 | -386.113725 | -386.104285 | -386.103341 | -386.147431 | 34.882 | COC1(CC1)C(C)O | COC1(C(C)O)CC1 | false | CCC1(C(C)C)CC1 | C1CC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
116,630 | 3.36101 | 1.05416 | 0.82858 | 4.2534 | 70.88 | -0.2717 | -0.0547 | 0.217 | 1,364.4583 | 0.123701 | -475.063121 | -475.054451 | -475.053506 | -475.098347 | 29.902 | CCN=C1OCOC1=O | CCN=C1OCOC1=O | true | CCCC1CCCC1C | N=C1OCOC1=O | 129.115 | 30.02 | -0.0643 | 4 | 0 |
100,497 | 5.12315 | 0.50874 | 0.48786 | 2.4952 | 75.84 | -0.2589 | -0.0376 | 0.2213 | 2,157.6553 | 0.132362 | -458.930171 | -458.919755 | -458.918811 | -458.968233 | 35.288 | OCC(O)C#CCC=O | O=CCC#CC(O)CO | false | CCCCCC(C)CC | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
117,801 | 2.59689 | 1.03063 | 0.8902 | 4.9982 | 72.73 | -0.2583 | 0.0298 | 0.2881 | 1,385.0827 | 0.156754 | -456.325396 | -456.314495 | -456.31355 | -456.361852 | 37.67 | COCC(N)(CO)C#N | COCC(N)(C#N)CO | false | CCCC(C)(CC)CC | 130.147 | 31.4932 | -1.15382 | 4 | 2 | |
28,304 | 5.4368 | 1.34312 | 1.07704 | 3.0657 | 65.69 | -0.1993 | 0.0066 | 0.2059 | 1,012.1633 | 0.091817 | -452.778679 | -452.772226 | -452.771282 | -452.809327 | 25.514 | OC1=CN2C=COC2=N1 | Oc1cn2ccoc2n1 | false | CC1CC2CCCC2C1 | c1cn2ccoc2n1 | 124.099 | 29.1228 | 0.6329 | 4 | 1 |
5,486 | 3.3925 | 2.06333 | 1.2892 | 3.7173 | 67.07 | -0.206 | -0.0297 | 0.1763 | 881.6405 | 0.108911 | -378.7714 | -378.764314 | -378.76337 | -378.802615 | 26.361 | NC1=CC=CN1C=O | Nc1cccn1C=O | false | CCC1CCCC1C | c1cc[nH]c1 | 110.116 | 30.9929 | 0.1086 | 3 | 1 |
2,341 | 5.38372 | 1.40548 | 1.23858 | 0.8187 | 64.67 | -0.2226 | 0.0765 | 0.2991 | 989.5541 | 0.159134 | -326.934805 | -326.926564 | -326.92562 | -326.967473 | 29.392 | CN1CC1CCO | CN1CC1CCO | true | CCCC1CC1C | C1CN1 | 101.149 | 28.1208 | -0.3172 | 2 | 1 |
36,703 | 3.79986 | 1.06038 | 0.9212 | 3.7875 | 68.56 | -0.2628 | 0.0064 | 0.2692 | 1,234.9722 | 0.123253 | -437.833779 | -437.82564 | -437.824696 | -437.867665 | 29.358 | N#CCOC1CC2OC12 | N#CCOC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
90,426 | 2.54564 | 1.58938 | 1.22648 | 3.2671 | 77.23 | -0.2103 | 0.0221 | 0.2324 | 1,087.661 | 0.159343 | -419.194372 | -419.185574 | -419.184629 | -419.227934 | 32.057 | CN1CC2C1C(=O)N2C | CN1CC2C1C(=O)N2C | true | CC1CC2C(C)C(C)C12 | O=C1NC2CNC12 | 126.159 | 32.976 | -0.859 | 2 | 0 |
36,013 | 3.16509 | 1.03994 | 0.85581 | 4.4372 | 72.96 | -0.274 | 0.0016 | 0.2756 | 1,311.7921 | 0.124596 | -396.923232 | -396.91435 | -396.913406 | -396.957752 | 31.13 | N#CCC(C#N)C1CN1 | N#CCC(C#N)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 121.143 | 31.1237 | 0.01166 | 3 | 1 |
58,250 | 2.58079 | 1.06828 | 0.85516 | 1.4421 | 81.93 | -0.2456 | 0.0728 | 0.3184 | 1,439.4613 | 0.203012 | -425.408344 | -425.397492 | -425.396547 | -425.444315 | 40.357 | CC(O)C(C)C1CC1O | CC(O)C(C)C1CC1O | true | CC(C)C(C)C1CC1C | C1CC1 | 130.187 | 34.9586 | 0.3841 | 2 | 2 |
23,643 | 4.14905 | 2.00795 | 1.35311 | 4.9839 | 50.42 | -0.2841 | -0.0717 | 0.2124 | 779.5238 | 0.062567 | -454.816162 | -454.810464 | -454.80952 | -454.846346 | 20.679 | FC1=NC(=O)NC=N1 | O=c1nc(F)nc[nH]1 | false | CC1CCCC(C)C1 | O=c1ncnc[nH]1 | 115.067 | 22.6107 | -0.696 | 3 | 1 |
130,113 | 3.67935 | 1.72831 | 1.17939 | 5.8175 | 61.24 | -0.2361 | -0.0435 | 0.1926 | 926.428 | 0.080177 | -464.947559 | -464.941116 | -464.940172 | -464.978374 | 24.422 | NC1=NN=C2ON=CN12 | Nc1nnc2oncn12 | false | CC1CCC2CCCC12 | c1nnc2oncn12 | 125.091 | 27.4604 | -0.7005 | 6 | 1 |
118,124 | 3.17802 | 0.75037 | 0.69263 | 1.0476 | 83.04 | -0.2561 | 0.068 | 0.324 | 1,771.456 | 0.202807 | -425.413261 | -425.402234 | -425.40129 | -425.450225 | 39.428 | CCCC(O)C1OC1C | CCCC(O)C1OC1C | true | CCCC(C)C1CC1C | C1CO1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
125,951 | 2.84973 | 1.73661 | 1.13621 | 2.7986 | 81.7 | -0.2278 | 0.0335 | 0.2613 | 1,081.0672 | 0.163195 | -382.115049 | -382.107541 | -382.106597 | -382.147027 | 29.315 | CC1CCC2=CC=NN12 | CC1CCc2ccnn21 | false | CC1CCC2CCCC12 | c1cc2n(n1)CCC2 | 122.171 | 35.259 | 1.3903 | 2 | 0 |
67,444 | 2.49353 | 1.68192 | 1.61608 | 0.4711 | 86.92 | -0.2195 | 0.026 | 0.2455 | 1,007.1551 | 0.184994 | -349.950749 | -349.943189 | -349.942245 | -349.982143 | 31.388 | CC12C3CC1CC=CC23 | CC12C3CC=CC1C2C3 | false | CC12C3CCCC1C2C3 | C1=CC2C3CC(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
110,685 | 4.78091 | 1.12917 | 1.07032 | 1.1574 | 79.48 | -0.2327 | 0.0886 | 0.3213 | 1,202.8511 | 0.17253 | -403.07734 | -403.069667 | -403.068722 | -403.109635 | 30.02 | COC1C2C3CCN2C13 | COC1C2C3CCN2C31 | false | CCC1C2C3CCC2C13 | C1CN2C3CC2C13 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
30,712 | 3.10467 | 1.16148 | 0.8871 | 2.1514 | 77.02 | -0.1875 | 0.0378 | 0.2253 | 1,304.6986 | 0.146938 | -439.116724 | -439.106912 | -439.105968 | -439.151744 | 35.155 | CC1=CNC(CO)=C1O | Cc1c[nH]c(CO)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 127.143 | 33.1173 | 0.52102 | 2 | 3 |
19,530 | 3.53413 | 1.75486 | 1.66274 | 2.2316 | 67.72 | -0.2317 | 0.0753 | 0.307 | 884.937 | 0.154491 | -384.911145 | -384.903523 | -384.902578 | -384.943249 | 27.925 | COC1C2COCC12 | COC1C2COCC21 | false | CCC1C2CCCC12 | C1OCC2CC12 | 114.144 | 28.596 | 0.2776 | 2 | 0 |
115,038 | 2.44145 | 1.2666 | 0.89334 | 4.0138 | 83.89 | -0.21 | -0.0007 | 0.2093 | 1,329.4617 | 0.171443 | -403.192704 | -403.183678 | -403.182734 | -403.226965 | 33.186 | CCC1CC=CN1C=O | CCC1CC=CN1C=O | true | CCC1CCCC1CC | C1=CNCC1 | 125.171 | 35.739 | 1.1408 | 1 | 0 |
29,049 | 2.8192 | 1.72961 | 1.11569 | 5.1592 | 77.7 | -0.2409 | -0.0754 | 0.1655 | 1,013.0008 | 0.10323 | -432.911663 | -432.904328 | -432.903384 | -432.943748 | 27.623 | NC1=CC=NC=NC1=O | Nc1ccncnc1=O | false | CC1CCCCCC1C | O=c1cccncn1 | 123.115 | 32.7144 | -0.581 | 4 | 1 |
92,073 | 2.93802 | 1.49954 | 1.08995 | 4.2106 | 71.71 | -0.2537 | 0.0213 | 0.275 | 1,095.4717 | 0.150234 | -439.118288 | -439.110683 | -439.109738 | -439.150272 | 30.401 | OC1CC2CC2NC1=O | O=C1NC2CC2CC1O | false | CC1CC2CC2CC1C | O=C1CCC2CC2N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
65,057 | 2.3346 | 1.50396 | 1.24794 | 2.523 | 73.97 | -0.262 | 0.0181 | 0.2801 | 1,080.6934 | 0.132144 | -421.745993 | -421.736936 | -421.735992 | -421.779716 | 33.773 | CC1(CO1)C1(CO1)C#C | C#CC1(C2(C)CO2)CO1 | false | CCC1(C2(C)CC2)CC1 | C1OC1C1CO1 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
125,950 | 2.90714 | 1.62146 | 1.09654 | 4.3031 | 75.01 | -0.2459 | -0.0354 | 0.2105 | 1,079.4208 | 0.136758 | -417.999168 | -417.991329 | -417.990384 | -418.031585 | 29.304 | CC1CCC2=C1ON=N2 | CC1CCc2nnoc21 | false | CC1CCC2CCCC12 | C1Cc2nnoc2C1 | 124.143 | 31.034 | 1.1193 | 3 | 0 |
94,587 | 3.24841 | 1.03158 | 0.85597 | 2.3751 | 75.76 | -0.2649 | 0.058 | 0.3229 | 1,388.2984 | 0.170548 | -440.327524 | -440.317916 | -440.316971 | -440.363416 | 35.135 | CC1CCC1OC(N)=O | CC1CCC1OC(N)=O | true | CC(C)CC1CCC1C | C1CCC1 | 129.159 | 32.8544 | 0.8802 | 2 | 1 |
41,738 | 3.54434 | 1.39847 | 1.20449 | 1.5999 | 81.11 | -0.2207 | 0.0872 | 0.308 | 1,103.5518 | 0.18627 | -387.098043 | -387.090745 | -387.0898 | -387.129411 | 30.06 | C1CC2C3OCCC23C1 | C1CC2C3OCCC23C1 | true | C1CC2C3CCCC23C1 | C1CC2C3OCCC23C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
119,700 | 2.90598 | 0.94526 | 0.84397 | 1.2281 | 86.13 | -0.2419 | 0.0808 | 0.3227 | 1,489.1745 | 0.205374 | -388.261199 | -388.251394 | -388.25045 | -388.296015 | 36.9 | CC1C2CCC12CCO | CC1C2CCC12CCO | true | CCCC12CCC1C2C | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
55,923 | 4.05666 | 0.92798 | 0.85522 | 3.5287 | 78 | -0.2338 | 0.0385 | 0.2724 | 1,400.5449 | 0.15962 | -419.197859 | -419.188887 | -419.187943 | -419.233344 | 32.578 | CC(=O)NC1CC2NC12 | CC(=O)NC1CC2NC12 | true | CC(C)CC1CC2CC12 | C1CC2NC12 | 126.159 | 32.9334 | -0.7648 | 2 | 2 |
63,733 | 2.67513 | 1.31555 | 1.19706 | 2.361 | 81.24 | -0.2289 | -0.0196 | 0.2094 | 1,171.5562 | 0.16889 | -403.140305 | -403.130858 | -403.129914 | -403.174361 | 35.511 | CC1(C)NC2(CC2)C1=O | CC1(C)NC2(CC2)C1=O | true | CC1C(C)(C)CC12CC2 | O=C1CNC12CC2 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
113,813 | 3.75026 | 0.7833 | 0.70166 | 0.0555 | 94.76 | -0.2393 | 0.0884 | 0.3277 | 1,749.9871 | 0.228199 | -352.337508 | -352.327093 | -352.326148 | -352.373729 | 38.98 | CCC1CC1C1CC1C | CCC1CC1C1CC1C | true | CCC1CC1C1CC1C | C1CC1C1CC1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
9,880 | 5.17653 | 0.98224 | 0.92411 | 2.0185 | 74.12 | -0.2407 | 0.0593 | 0.3 | 1,277.7399 | 0.150675 | -347.753754 | -347.74453 | -347.743585 | -347.787936 | 33.602 | OC1(CCC#C)CC1 | C#CCCC1(O)CC1 | false | CCCCC1(C)CC1 | C1CC1 | 110.156 | 32.2508 | 0.9247 | 1 | 1 |
107,566 | 3.29475 | 1.26929 | 1.04122 | 1.6947 | 83.33 | -0.2408 | 0.0292 | 0.27 | 1,228.749 | 0.183024 | -387.100586 | -387.091957 | -387.091013 | -387.133854 | 33.366 | CCC12CC=CCC1O2 | CCC12CC=CCC1O2 | true | CCC12CCCCC1C2 | C1=CCC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
86,454 | 1.89779 | 1.60818 | 0.91379 | 3.4064 | 72.44 | -0.2578 | 0.0112 | 0.269 | 1,263.2073 | 0.158903 | -460.213097 | -460.204175 | -460.203231 | -460.246842 | 33.455 | CC1CC(O)CC(=O)O1 | CC1CC(O)CC(=O)O1 | true | CC1CC(C)CC(C)C1 | O=C1CCCCO1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
53,833 | 3.17204 | 1.07957 | 0.8643 | 2.5356 | 71.06 | -0.2389 | -0.0607 | 0.1782 | 1,314.1548 | 0.135534 | -455.140608 | -455.131601 | -455.130657 | -455.175071 | 32.804 | NC(=N)C(=O)CC1CO1 | N=C(N)C(=O)CC1CO1 | false | CC(C)C(C)CC1CC1 | C1CO1 | 128.131 | 31.2781 | -0.71963 | 3 | 2 |
61,350 | 3.21525 | 0.93799 | 0.81023 | 1.6218 | 76.25 | -0.2747 | -0.0459 | 0.2288 | 1,402.118 | 0.108166 | -420.581062 | -420.571419 | -420.570475 | -420.616257 | 34.121 | CC(OC(=O)C#C)C#C | C#CC(=O)OC(C)C#C | false | CCC(C)CC(C)CC | 122.123 | 33.22 | 0.1845 | 2 | 0 | |
124,900 | 3.74528 | 1.27187 | 1.0379 | 1.7347 | 70.16 | -0.2567 | -0.0083 | 0.2484 | 1,125.4295 | 0.12556 | -434.053069 | -434.045246 | -434.044302 | -434.085961 | 28.873 | CC1(CO1)C1=NNN=C1 | CC1(c2cn[nH]n2)CO1 | false | CC1(C2CCCC2)CC1 | c1n[nH]nc1C1CO1 | 125.131 | 29.6867 | 0.0501 | 3 | 1 |
79,432 | 4.04547 | 1.23632 | 1.07307 | 4.4873 | 66.63 | -0.2467 | -0.0396 | 0.2071 | 1,081.8061 | 0.110486 | -457.660773 | -457.653211 | -457.652267 | -457.692977 | 28.505 | OC1C2C3OC2(C=O)C13 | O=CC12OC3C1C(O)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3OC2C13 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
16,355 | 2.63303 | 2.30732 | 1.4269 | 4.3072 | 62.35 | -0.2473 | 0.0113 | 0.2586 | 875.2968 | 0.117905 | -399.794792 | -399.787117 | -399.786173 | -399.826867 | 27.893 | CC1NC(=O)C11CO1 | CC1NC(=O)C12CO2 | false | CC1CC(C)C12CC2 | O=C1NCC12CO2 | 113.116 | 26.2877 | -0.7263 | 2 | 1 |
68,781 | 2.38277 | 1.45478 | 1.29988 | 1.5717 | 79.06 | -0.2391 | 0.0726 | 0.3117 | 1,136.1065 | 0.178573 | -424.211326 | -424.201306 | -424.200362 | -424.245154 | 38.267 | CC12CC(C)(O)C1(C)O2 | CC1(O)CC2(C)OC12C | false | CC1(C)CC2(C)CC12C | C1CC2OC12 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
73,586 | 2.37076 | 1.95027 | 1.473 | 1.3423 | 73.43 | -0.2389 | 0.075 | 0.3139 | 963.0753 | 0.160668 | -422.993808 | -422.986419 | -422.985475 | -423.025214 | 30.376 | OC12CCOC1C1CC21 | OC12CCOC1C1CC12 | false | CC12CCCC1C1CC12 | C1CC2C3CC3C2O1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
47,497 | 2.67798 | 1.49464 | 1.09148 | 4.2571 | 76.08 | -0.2542 | 0.0143 | 0.2684 | 1,137.3233 | 0.160246 | -423.063104 | -423.055152 | -423.054208 | -423.095829 | 31.087 | O=C1CCCC2(CC2)O1 | O=C1CCCC2(CC2)O1 | true | CC1CCCC2(CC2)C1 | O=C1CCCC2(CC2)O1 | 126.155 | 31.908 | 1.2461 | 2 | 0 |
19,336 | 5.16942 | 1.70075 | 1.51941 | 3.9348 | 63.59 | -0.2302 | -0.0006 | 0.2296 | 808.4553 | 0.096348 | -357.538173 | -357.531974 | -357.53103 | -357.568397 | 24.188 | N#CC12NC1C1NC21 | N#CC12NC1C1NC12 | false | CCC12CC1C1CC12 | N1C2C1C1NC21 | 107.116 | 25.9794 | -1.42542 | 3 | 2 |
75,680 | 2.96128 | 1.3436 | 1.13261 | 2.9016 | 64.77 | -0.2783 | -0.0504 | 0.2279 | 1,045.9306 | 0.088201 | -452.719979 | -452.712071 | -452.711127 | -452.75265 | 28.587 | OC1C(=O)N2CC12C#N | N#CC12CN1C(=O)C2O | false | CCC12CC1C(C)C2C | O=C1CC2CN12 | 124.099 | 26.0638 | -1.53452 | 3 | 1 |
54,071 | 2.18865 | 1.48758 | 0.95498 | 5.224 | 74.78 | -0.2068 | -0.003 | 0.2038 | 1,184.7014 | 0.112675 | -450.137281 | -450.128068 | -450.127124 | -450.171389 | 33.269 | NC(=[NH2+])[C-](OC=N)C#N | N#C[C-](OC=N)C(N)=[NH2+] | false | CCCC(CC)C(C)C | 126.119 | 29.8445 | -2.21806 | 3 | 3 | |
88,877 | 3.29448 | 0.98957 | 0.85586 | 1.3448 | 85.69 | -0.2511 | 0.0794 | 0.3305 | 1,442.543 | 0.20707 | -388.28939 | -388.280088 | -388.279144 | -388.324637 | 35.134 | OC1CC1C1CCCC1 | OC1CC1C1CCCC1 | true | CC1CC1C1CCCC1 | C1CCC(C2CC2)C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
86,015 | 2.78161 | 1.14885 | 1.08258 | 0.6493 | 90.54 | -0.2427 | 0.015 | 0.2577 | 1,276.793 | 0.180987 | -349.940977 | -349.931476 | -349.930532 | -349.974884 | 36.749 | CC1CC(C)(C=C1)C#C | C#CC1(C)C=CC(C)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
16,729 | 3.71527 | 1.76854 | 1.725 | 3.2365 | 67.38 | -0.2342 | 0.0271 | 0.2613 | 827.8536 | 0.133476 | -342.783249 | -342.776526 | -342.775582 | -342.814083 | 26.066 | N#CC1CC2CC2N1 | N#CC1CC2CC2N1 | true | CCC1CC2CC2C1 | C1CC2CC2N1 | 108.144 | 29.0487 | 0.26038 | 2 | 1 |
56,879 | 3.3794 | 1.01454 | 0.8208 | 2.8727 | 66.83 | -0.2666 | -0.0068 | 0.2599 | 1,308.5032 | 0.111754 | -453.967915 | -453.959132 | -453.958188 | -454.002214 | 31.228 | OC(C#N)C1CC(=O)N1 | N#CC(O)C1CC(=O)N1 | false | CCC(C)C1CC(C)C1 | O=C1CCN1 | 126.115 | 28.1675 | -1.24062 | 3 | 2 |
76,143 | 2.16601 | 1.27885 | 1.13751 | 14.6247 | 79.44 | -0.168 | -0.0288 | 0.1392 | 1,214.9007 | 0.169611 | -440.237448 | -440.227524 | -440.22658 | -440.272023 | 36.666 | CC1C(C([O-])=O)C1(C)[NH3+] | CC1C(C(=O)[O-])C1(C)[NH3+] | false | CC(C)C1C(C)C1(C)C | C1CC1 | 129.159 | 28.9541 | -1.9972 | 2 | 1 |
83,736 | 2.87433 | 1.33832 | 1.07925 | 1.3804 | 86.55 | -0.2216 | 0.0891 | 0.3106 | 1,224.5303 | 0.19555 | -367.19061 | -367.182218 | -367.181273 | -367.223208 | 33.587 | CC1C2N1CCC21CC1 | CC1C2N1CCC21CC1 | true | CC1C2CCC3(CC3)C12 | C1CC2(CC2)C2CN12 | 123.199 | 36.24 | 1.243 | 1 | 0 |
850 | 7.42232 | 2.02384 | 1.59668 | 2.4064 | 56.9 | -0.1699 | 0.0513 | 0.2213 | 732.6467 | 0.103242 | -340.652252 | -340.645531 | -340.644587 | -340.682369 | 25.359 | NC1=CC(N)=CO1 | Nc1coc(N)c1 | false | CC1CCC(C)C1 | c1ccoc1 | 98.105 | 27.5328 | 0.444 | 3 | 2 |
86,296 | 1.87026 | 1.51932 | 1.33914 | 1.7634 | 83.35 | -0.2108 | -0.0289 | 0.1819 | 1,172.3848 | 0.191161 | -404.338626 | -404.328304 | -404.32736 | -404.373586 | 37.82 | CC1CN(C)C1(C)C=O | CC1CN(C)C1(C)C=O | true | CCC1(C)C(C)CC1C | C1CNC1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
95,280 | 2.02581 | 1.82684 | 1.40515 | 1.1434 | 77.02 | -0.2406 | 0.0619 | 0.3025 | 1,055.1164 | 0.182858 | -424.221133 | -424.212427 | -424.211483 | -424.254233 | 33.927 | CC12CCC1OCC2O | CC12CCC1OCC2O | true | CC1CCC2CCC12C | C1CC2CCC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
92,034 | 2.91004 | 1.6091 | 1.22296 | 2.7377 | 70.27 | -0.2468 | 0.0632 | 0.31 | 1,024.3376 | 0.149793 | -439.041577 | -439.03423 | -439.033286 | -439.073172 | 29.622 | OC1CC2NC2C2OC12 | OC1CC2NC2C2OC12 | true | CC1CC2CC2C2CC12 | C1CC2OC2C2NC12 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
38,487 | 3.20068 | 1.6359 | 1.50203 | 0.4775 | 84.23 | -0.2092 | 0.0823 | 0.2914 | 990.1439 | 0.185437 | -349.90886 | -349.901856 | -349.900912 | -349.939656 | 30.328 | C1C2CC34CC3(CC4)C12 | C1C2CC34CCC3(C4)C12 | false | C1C2CC34CCC3(C4)C12 | C1C2CC34CCC3(C4)C12 | 120.195 | 34.931 | 2.1965 | 0 | 0 |
7,597 | 2.69233 | 1.57534 | 1.42255 | 1.0761 | 71.04 | -0.2516 | 0.07 | 0.3215 | 1,033.4069 | 0.173767 | -386.130465 | -386.120698 | -386.119754 | -386.164581 | 35.692 | CC(O)C1(C)OC1C | CC(O)C1(C)OC1C | true | CC(C)C1(C)CC1C | C1CO1 | 116.16 | 30.6328 | 0.5446 | 2 | 1 |
132,793 | 2.40696 | 1.78607 | 1.02625 | 2.3854 | 64.78 | -0.2218 | -0.0146 | 0.2072 | 1,024.1876 | 0.08961 | -502.057106 | -502.049939 | -502.048995 | -502.088611 | 27.647 | NC1=C(F)C=CN=C1F | Nc1c(F)ccnc1F | false | CC1CCCC(C)C1C | c1ccncc1 | 130.097 | 28.5654 | 0.942 | 2 | 1 |
77,552 | 2.77617 | 1.26472 | 1.06318 | 3.0281 | 84.93 | -0.242 | -0.0245 | 0.2175 | 1,228.2066 | 0.180941 | -387.061702 | -387.052402 | -387.051458 | -387.095713 | 35.03 | CC1C2(C)CC1(C2)C=O | CC1C2(C)CC1(C=O)C2 | false | CCC12CC(C)(C1)C2C | C1C2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
69,368 | 4.14679 | 1.08719 | 1.04146 | 2.9073 | 78.85 | -0.2452 | 0.0906 | 0.3358 | 1,235.7594 | 0.171186 | -403.088002 | -403.079597 | -403.078653 | -403.121001 | 32.306 | CC12CC(C3CO3)C1N2 | CC12CC(C3CO3)C1N2 | true | CC12CC(C3CC3)C1C2 | C1OC1C1CC2NC21 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
81,997 | 2.52992 | 1.43938 | 1.29607 | 2.1048 | 78.16 | -0.2321 | 0.0297 | 0.2618 | 1,078.2449 | 0.145331 | -401.861049 | -401.851987 | -401.851043 | -401.894263 | 34.686 | CC1C2NC2C1(O)C#C | C#CC1(O)C(C)C2NC21 | false | CCC1(C)C(C)C2CC21 | C1CC2NC12 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
86,477 | 2.36711 | 1.3353 | 0.98548 | 4.5566 | 80.43 | -0.2373 | 0.0087 | 0.246 | 1,228.8183 | 0.134316 | -380.816015 | -380.806954 | -380.80601 | -380.849782 | 33.28 | CN1CC(C1)(C#C)C#N | C#CC1(C#N)CN(C)C1 | false | CCC1(CC)CC(C)C1 | C1CNC1 | 120.155 | 34.376 | 0.07498 | 2 | 0 |
25,145 | 3.76886 | 1.2974 | 0.96515 | 4.051 | 73.07 | -0.2695 | -0.0854 | 0.1841 | 1,104.987 | 0.078793 | -431.694437 | -431.68729 | -431.686346 | -431.726371 | 26.32 | O=C1NC=NC(=N1)C#C | C#Cc1nc[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnc[nH]1 | 121.099 | 30.5877 | -0.8538 | 3 | 1 |
107,514 | 2.02412 | 1.59961 | 1.08653 | 2.6677 | 79.35 | -0.2542 | 0.0191 | 0.2733 | 1,175.9977 | 0.159533 | -382.047113 | -382.038314 | -382.037369 | -382.080991 | 32.607 | CCC12CN1CC2C#N | CCC12CN1CC2C#N | true | CCC1CC2CC12CC | C1CN2CC12 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
118,430 | 2.06733 | 0.98829 | 0.75039 | 5.2019 | 79.14 | -0.2436 | 0.0245 | 0.2681 | 1,607.8595 | 0.193264 | -441.522766 | -441.512102 | -441.511158 | -441.559526 | 37.75 | CCCC([NH2+]C)C([O-])=O | CCCC([NH2+]C)C(=O)[O-] | false | CCCC(CC)C(C)C | 131.175 | 31.5524 | -1.9018 | 2 | 1 | |
123,596 | 4.17506 | 1.64358 | 1.41741 | 0.5444 | 74.2 | -0.2232 | 0.0268 | 0.25 | 907.425 | 0.129124 | -396.869066 | -396.862979 | -396.862034 | -396.899302 | 25.314 | C1C2CN1C1=CNN=C21 | c1[nH]nc2c1N1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1[nH]nc2c1N1CC2C1 | 121.143 | 33.5417 | 0.3269 | 2 | 1 |
62,355 | 4.21547 | 1.14773 | 1.1093 | 2.4207 | 71.75 | -0.2502 | -0.0116 | 0.2387 | 1,093.6884 | 0.098481 | -436.604309 | -436.596387 | -436.595442 | -436.636556 | 30.49 | OC1(C#C)C2OC(=N)C12 | C#CC1(O)C2OC(=N)C21 | false | CCC1(C)C2CC(C)C21 | N=C1OC2CC12 | 123.111 | 29.8725 | -0.64343 | 3 | 2 |
56,203 | 3.74065 | 0.88266 | 0.79509 | 4.9729 | 72.1 | -0.2244 | 0.0227 | 0.247 | 1,452.0218 | 0.158999 | -456.338521 | -456.328761 | -456.327816 | -456.374985 | 34.144 | NC(=O)CNC1COC1 | NC(=O)CNC1COC1 | true | CC(C)CCC1CCC1 | C1COC1 | 130.147 | 31.8041 | -1.5399 | 3 | 2 |
4,424 | 3.97092 | 2.08146 | 1.36563 | 3.6725 | 56.03 | -0.2546 | -0.0585 | 0.196 | 800.892 | 0.073679 | -434.610401 | -434.60438 | -434.603436 | -434.640687 | 22.453 | OC1=NC=CC(=O)O1 | O=c1ccnc(O)o1 | false | CC1CCCC(C)C1 | O=c1ccnco1 | 113.072 | 24.4378 | -0.2596 | 4 | 1 |
68,938 | 2.30658 | 1.65289 | 1.16375 | 3.4856 | 71.36 | -0.2547 | -0.042 | 0.2127 | 1,060.9619 | 0.122772 | -437.896961 | -437.888526 | -437.887582 | -437.929979 | 31.097 | CC12CC1(C=O)C(=O)N2 | CC12CC1(C=O)C(=O)N2 | true | CCC12CC1(C)CC2C | O=C1NC2CC12 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.