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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
51,937 | 5.2078 | 0.52856 | 0.50817 | 0.6192 | 76.21 | -0.2627 | 0.0038 | 0.2665 | 2,051.3854 | 0.111463 | -416.810819 | -416.801096 | -416.800151 | -416.848904 | 32.085 | O=CNCC#CCC#N | N#CCC#CCNC=O | false | CCCCCCCCC | 122.127 | 32.0727 | -0.35052 | 2 | 1 | |
107,533 | 2.03801 | 1.62686 | 1.10277 | 2.7191 | 72.32 | -0.2626 | 0.0178 | 0.2805 | 1,121.4071 | 0.136216 | -417.965972 | -417.957454 | -417.956509 | -417.999732 | 31.202 | OCC12CN1CC2C#N | N#CC1CN2CC12CO | false | CCC1CC2CC12CC | C1CN2CC12 | 124.143 | 30.4928 | -0.81352 | 3 | 1 |
81,573 | 2.7806 | 1.49355 | 1.34476 | 10.5733 | 72.39 | -0.1825 | 0.0127 | 0.1952 | 1,021.9282 | 0.148396 | -438.99721 | -438.988966 | -438.988022 | -439.03081 | 30.517 | C[NH+]1C2CC1C2C([O-])=O | C[NH+]1C2CC1C2C(=O)[O-] | false | CC(C)C1C2CC1C2C | C1C2CC1[NH2+]2 | 127.143 | 27.5767 | -2.9783 | 2 | 1 |
85,186 | 2.3916 | 1.34774 | 0.97765 | 3.2183 | 76.75 | -0.2339 | -0.0166 | 0.2173 | 1,243.2049 | 0.157795 | -423.012764 | -423.003801 | -423.002857 | -423.04719 | 33.367 | OC1CC(=O)C1C1CC1 | O=C1CC(O)C1C1CC1 | false | CC1CC(C)C1C1CC1 | O=C1CCC1C1CC1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
58,884 | 3.2951 | 1.33788 | 1.12186 | 1.2433 | 71.02 | -0.243 | 0.0133 | 0.2563 | 1,110.1789 | 0.147334 | -439.079576 | -439.071197 | -439.070252 | -439.112545 | 31.94 | CC(O)C12CC1OC=N2 | CC(O)C12CC1OC=N2 | true | CC(C)C12CCCC1C2 | C1=NC2CC2O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
2,339 | 5.37569 | 1.46769 | 1.28926 | 0.9115 | 68.75 | -0.24 | 0.093 | 0.3331 | 1,007.1546 | 0.170037 | -310.902708 | -310.894273 | -310.893329 | -310.935642 | 30.171 | CCOC1CC1C | CCOC1CC1C | true | CCCC1CC1C | C1CC1 | 100.161 | 29.195 | 1.4313 | 1 | 0 |
18,114 | 4.21799 | 1.94852 | 1.42862 | 1.347 | 73.56 | -0.2358 | 0.0188 | 0.2545 | 888.5108 | 0.156699 | -347.818363 | -347.811667 | -347.810722 | -347.849343 | 26.118 | C1CC2=CCCC2O1 | C1=C2CCOC2CC1 | false | C1CC2CCCC2C1 | C1=C2CCOC2CC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
15,434 | 4.1022 | 0.98064 | 0.87522 | 0.9137 | 79.95 | -0.2401 | 0.0923 | 0.3324 | 1,434.7062 | 0.198484 | -350.191114 | -350.181364 | -350.18042 | -350.226194 | 35.02 | CCOC1CC1CC | CCOC1CC1CC | true | CCCC1CC1CC | C1CC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
89,064 | 3.94446 | 0.87734 | 0.79388 | 1.5805 | 79.58 | -0.2377 | 0.087 | 0.3247 | 1,516.4536 | 0.180246 | -424.177789 | -424.168068 | -424.167124 | -424.21368 | 35.244 | CC1OC1COC1CC1 | CC1OC1COC1CC1 | true | CC1CC1CCC1CC1 | C1CC1OCC1CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
72,125 | 2.46956 | 2.27284 | 1.75921 | 0.9499 | 71.26 | -0.2378 | 0.0061 | 0.2439 | 844.5735 | 0.137747 | -421.798198 | -421.791659 | -421.790715 | -421.82856 | 27.875 | OC12CC3OC1C=CC23 | OC12CC3OC1C=CC32 | false | CC12CC3CC1CCC32 | C1=CC2C3CC2C1O3 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
52,082 | 2.53969 | 1.18152 | 0.89677 | 3.4738 | 67.46 | -0.2545 | -0.0559 | 0.1985 | 1,266.9033 | 0.122329 | -475.029316 | -475.020303 | -475.019359 | -475.064239 | 31.395 | O=CNCC1(CO1)C=O | O=CNCC1(C=O)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 129.115 | 28.8137 | -1.2997 | 3 | 1 |
67,124 | 2.39817 | 1.77212 | 1.57814 | 0.6615 | 88.63 | -0.2195 | -0.0001 | 0.2194 | 1,008.8002 | 0.184276 | -349.901652 | -349.893961 | -349.893017 | -349.933163 | 31.801 | CC12C3CC1=CCCC23 | CC12C3=CCCC1C2C3 | false | CC12C3CCCC1C2C3 | C1=C2CC3C(CC1)C23 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
121,666 | 2.71463 | 0.96652 | 0.76943 | 2.2665 | 70.3 | -0.2456 | 0.0187 | 0.2643 | 1,474.0078 | 0.14672 | -476.222223 | -476.212655 | -476.21171 | -476.258093 | 33.464 | OCCNC(=O)C1CO1 | O=C(NCCO)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 131.131 | 29.8355 | -1.5063 | 3 | 2 |
95,294 | 2.04616 | 1.9093 | 1.44025 | 2.0781 | 77.55 | -0.2427 | 0.077 | 0.3197 | 1,045.4999 | 0.182672 | -424.228231 | -424.219647 | -424.218703 | -424.260962 | 33.329 | CC1OCC2COC12C | CC1OCC2COC21C | false | CC1CCC2CCC12C | C1OCC2OCC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
95,567 | 2.4558 | 1.6875 | 1.05559 | 3.2449 | 76.26 | -0.2221 | -0.0088 | 0.2133 | 1,123.4774 | 0.148747 | -439.121452 | -439.113135 | -439.112191 | -439.154438 | 31.57 | CC1OCC=CNC1=O | CC1OCC=CNC1=O | true | CC1CCCCCC1C | O=C1COCC=CN1 | 127.143 | 32.6967 | 0.035 | 2 | 1 |
43,731 | 4.69868 | 1.04901 | 1.00064 | 4.1336 | 79 | -0.2388 | 0.0066 | 0.2455 | 1,214.9897 | 0.148836 | -401.988053 | -401.980209 | -401.979265 | -402.020912 | 30.385 | O=C1CC2(CCC=C2)N1 | O=C1CC2(C=CCC2)N1 | false | CC1CC2(CCCC2)C1 | O=C1CC2(C=CCC2)N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
15,550 | 2.8087 | 2.0753 | 1.40889 | 4.0457 | 72.8 | -0.2645 | -0.0017 | 0.2628 | 913.2113 | 0.143404 | -326.75894 | -326.751348 | -326.750404 | -326.790903 | 28.417 | CC1CC=CC1C#N | CC1CC=CC1C#N | true | CCC1CCCC1C | C1=CCCC1 | 107.156 | 32.024 | 1.72218 | 1 | 0 |
122,772 | 3.47653 | 0.72813 | 0.62894 | 1.2846 | 78.86 | -0.2564 | -0.0255 | 0.2308 | 1,768.5235 | 0.144521 | -439.037239 | -439.027041 | -439.026096 | -439.073836 | 35.19 | COCCOC(=N)C#C | C#CC(=N)OCCOC | false | CCCCCC(C)CC | 127.143 | 34.3877 | 0.25987 | 3 | 1 | |
20,785 | 4.87602 | 1.80169 | 1.4233 | 3.1029 | 71.41 | -0.2336 | 0.0329 | 0.2665 | 879 | 0.1332 | -342.773603 | -342.766863 | -342.765919 | -342.804686 | 25.321 | CC1CN2N=CC=C12 | CC1Cn2nccc21 | false | CC1CC2CCCC12 | c1cc2n(n1)CC2 | 108.144 | 30.642 | 1.0002 | 2 | 0 |
105,553 | 1.94186 | 1.54969 | 1.29419 | 5.3228 | 73.57 | -0.2685 | 0.0016 | 0.2701 | 1,097.2067 | 0.135655 | -418.046734 | -418.037608 | -418.036664 | -418.080749 | 32.639 | CCC1(CNC1=O)C#N | CCC1(C#N)CNC1=O | false | CCC1(CC)CCC1C | O=C1CCN1 | 124.143 | 31.3467 | 0.03618 | 2 | 1 |
117,052 | 4.12754 | 0.7667 | 0.68052 | 1.065 | 71.78 | -0.2397 | -0.0598 | 0.1799 | 1,659.6416 | 0.145036 | -476.262779 | -476.252318 | -476.251373 | -476.299809 | 35.656 | CCNC(=O)C(=O)CO | CCNC(=O)C(=O)CO | true | CCCC(C)C(C)CC | 131.131 | 30.7765 | -1.3161 | 3 | 2 | |
85,271 | 2.48119 | 1.51053 | 1.14097 | 2.6515 | 75.92 | -0.2357 | -0.0092 | 0.2265 | 1,117.2123 | 0.158802 | -423.051032 | -423.042414 | -423.04147 | -423.083975 | 33.327 | CC12CC1C(=O)CC2O | CC12CC1C(=O)CC2O | true | CC1CC(C)C2(C)CC12 | O=C1CCC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
125,452 | 5.86158 | 0.94727 | 0.81963 | 4.4872 | 71.18 | -0.232 | 0.0003 | 0.2323 | 1,338.2622 | 0.114043 | -450.185327 | -450.176857 | -450.175912 | -450.220316 | 29.218 | CC1=NC(NC=O)=NN1 | Cc1nc(NC=O)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 126.119 | 30.8064 | -0.31858 | 3 | 2 |
132,799 | 2.31339 | 1.85958 | 1.03293 | 2.9666 | 73.69 | -0.2039 | 0.0007 | 0.2045 | 1,070.6622 | 0.114221 | -458.14672 | -458.138848 | -458.137904 | -458.178594 | 30.796 | NC1=CN=CC(N)=C1F | Nc1cncc(N)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 127.122 | 33.0198 | 0.3851 | 3 | 2 |
48,809 | 2.2402 | 1.54066 | 1.13738 | 5.9104 | 72.48 | -0.2697 | -0.0499 | 0.2198 | 1,080.1297 | 0.112498 | -416.783457 | -416.775565 | -416.774621 | -416.816314 | 28.844 | O=CC12NC1CC2C#N | N#CC1CC2NC12C=O | false | CCC1CC2CC12CC | C1CC2NC12 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
9,594 | 4.81609 | 1.37437 | 1.23974 | 2.3693 | 60.79 | -0.2832 | -0.073 | 0.2101 | 944.818 | 0.092693 | -398.592765 | -398.584828 | -398.583884 | -398.625138 | 27.532 | CC1(OC1C=O)C#N | CC1(C#N)OC1C=O | false | CCC1CC1(C)CC | C1CO1 | 111.1 | 24.955 | -0.13362 | 3 | 0 |
88,333 | 4.00017 | 0.89444 | 0.83484 | 5.735 | 69.29 | -0.2565 | -0.0445 | 0.212 | 1,385.3313 | 0.122062 | -475.045919 | -475.036757 | -475.035813 | -475.080934 | 31.778 | CC1OC1C(=O)NC=O | CC1OC1C(=O)NC=O | true | CCCC(C)C1CC1C | C1CO1 | 129.115 | 28.5417 | -0.9537 | 3 | 1 |
26,720 | 3.18843 | 1.21652 | 0.88539 | 4.5249 | 75.43 | -0.1999 | -0.0286 | 0.1713 | 1,236.3344 | 0.123554 | -437.939116 | -437.930072 | -437.929128 | -437.97315 | 32.265 | CC1=C(O)NC=C1C=O | Cc1c(C=O)c[nH]c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 125.127 | 32.582 | 0.84122 | 2 | 2 |
129,472 | 4.40781 | 1.0012 | 0.87573 | 3.5706 | 66.92 | -0.24 | -0.0208 | 0.2192 | 1,257.5922 | 0.115139 | -450.167365 | -450.159301 | -450.158357 | -450.201536 | 28.938 | NC(=O)CC1=NNN=C1 | NC(=O)Cc1cn[nH]n1 | false | CC(C)CC1CCCC1 | c1cn[nH]n1 | 126.119 | 29.2811 | -1.1675 | 3 | 2 |
29,234 | 3.2106 | 1.46698 | 1.00691 | 4.4172 | 66.4 | -0.2182 | -0.0496 | 0.1685 | 1,069.653 | 0.089681 | -489.910561 | -489.90306 | -489.902116 | -489.942704 | 28.36 | OC1=COC(=N)N=C1O | N=c1nc(O)c(O)co1 | false | CC1CCC(C)C(C)C1 | N=c1nccco1 | 128.087 | 25.6873 | -0.43473 | 5 | 3 |
102,485 | 2.29196 | 1.07251 | 0.85476 | 2.1117 | 68.61 | -0.2593 | 0.0138 | 0.2731 | 1,409.2949 | 0.15638 | -497.316883 | -497.305884 | -497.30494 | -497.354254 | 36.987 | COC(=O)C(CO)CO | COC(=O)C(CO)CO | true | CCC(C)C(CC)CC | 134.131 | 29.6776 | -1.2398 | 4 | 2 | |
48,949 | 3.56923 | 1.40629 | 1.34917 | 3.3925 | 75.83 | -0.2463 | -0.0232 | 0.2231 | 1,006.06 | 0.150403 | -401.960842 | -401.954004 | -401.95306 | -401.992113 | 27.604 | O=CC12CC3CC1N2C3 | O=CC12CC3CC1N2C3 | true | CCC12CC3CC1C2C3 | C1C2CC3C1N3C2 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
97,649 | 2.30083 | 0.71579 | 0.57465 | 1.1246 | 84.56 | -0.2507 | 0.0337 | 0.2844 | 1,943.5585 | 0.179655 | -424.189856 | -424.17831 | -424.177366 | -424.228964 | 39.478 | CCC(CO)C#CCO | CCC(C#CCO)CO | false | CCCCC(CC)CC | 128.171 | 35.7286 | 0.0006 | 2 | 2 | |
46,950 | 2.75012 | 2.00125 | 1.48818 | 4.9352 | 71.32 | -0.24 | 0.036 | 0.276 | 903.393 | 0.139762 | -418.007736 | -418.001076 | -418.000132 | -418.03872 | 26.935 | O=C1NCC2CC3C2N13 | O=C1NCC2CC3C2N13 | true | CC1CCC2CC3C1C23 | O=C1NCC2CC3C2N13 | 124.143 | 30.9207 | -0.2177 | 1 | 1 |
15,145 | 6.39776 | 0.84851 | 0.80511 | 4.5138 | 70.43 | -0.239 | 0.0316 | 0.2706 | 1,410.8667 | 0.153821 | -381.110092 | -381.10139 | -381.100446 | -381.145362 | 30.232 | O=CNCCN1CC1 | O=CNCCN1CC1 | true | CCCCCC1CC1 | C1CN1 | 114.148 | 30.5067 | -0.952 | 2 | 1 |
46,003 | 4.51015 | 1.02725 | 0.87352 | 5.1522 | 78.63 | -0.2271 | -0.012 | 0.2151 | 1,290.5101 | 0.137336 | -418.025796 | -418.017751 | -418.016806 | -418.058853 | 29.882 | O=C1NCC(=C1)N1CC1 | O=C1C=C(N2CC2)CN1 | false | CC1CCC(C2CC2)C1 | O=C1C=C(N2CC2)CN1 | 124.143 | 32.6657 | -0.6843 | 2 | 1 |
76,963 | 2.16513 | 1.36428 | 0.93615 | 5.2776 | 76.23 | -0.2487 | -0.038 | 0.2107 | 1,283.9559 | 0.144338 | -439.106173 | -439.09636 | -439.095415 | -439.141479 | 34.233 | CC1C(N1C=O)C(C)=O | CC(=O)C1C(C)N1C=O | false | CCC1C(C)C1C(C)C | C1CN1 | 127.143 | 31.834 | -0.1955 | 2 | 0 |
36,265 | 4.55681 | 0.98837 | 0.91864 | 1.6973 | 81.39 | -0.2207 | 0.0459 | 0.2666 | 1,293.4641 | 0.146833 | -364.670282 | -364.662228 | -364.661284 | -364.70332 | 31.583 | C#CCC1C2C3CC3N12 | C#CCC1C2C3CC3N12 | true | CCCC1C2C3CC3C12 | C1C2C1N1CC21 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
109,253 | 3.50288 | 1.20171 | 1.01454 | 1.6542 | 80.36 | -0.2386 | 0.0331 | 0.2717 | 1,249.0881 | 0.172053 | -403.15728 | -403.148763 | -403.147819 | -403.191035 | 32.156 | CCC1=NCC2CC2O1 | CCC1=NCC2CC2O1 | true | CCC1CCC2CC2C1 | C1=NCC2CC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
105,826 | 2.55967 | 1.44377 | 1.23365 | 2.2245 | 67.4 | -0.2399 | 0.0414 | 0.2813 | 1,063.5589 | 0.134896 | -458.865014 | -458.857027 | -458.856082 | -458.897598 | 31.117 | OCC12C(O)C1C1OC21 | OCC12C(O)C1C1OC12 | false | CCC12C(C)C1C1CC12 | C1C2C1C1OC21 | 128.127 | 27.6766 | -1.2632 | 3 | 2 |
62,127 | 2.35091 | 1.04992 | 0.80735 | 3.298 | 74.14 | -0.2467 | 0.0163 | 0.2629 | 1,436.9534 | 0.158017 | -456.297129 | -456.287204 | -456.286259 | -456.333609 | 34.622 | OC(COC=N)C1CN1 | N=COCC(O)C1CN1 | false | CCCCC(C)C1CC1 | C1CN1 | 130.147 | 32.5332 | -1.05723 | 4 | 3 |
48,053 | 3.24999 | 1.06086 | 0.90674 | 2.3899 | 68.47 | -0.2448 | -0.1119 | 0.1328 | 1,278.2737 | 0.109414 | -457.770783 | -457.761681 | -457.760737 | -457.806364 | 30.864 | O=CC(=O)C(=O)C1CC1 | O=CC(=O)C(=O)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 126.111 | 28.802 | -0.2665 | 3 | 0 |
132,934 | 3.18367 | 1.4343 | 0.98882 | 4.0411 | 53.04 | -0.2747 | -0.0892 | 0.1855 | 1,015.4831 | 0.052453 | -557.84977 | -557.843043 | -557.842099 | -557.881536 | 24.359 | FC1=COC(=O)N=C1F | O=c1nc(F)c(F)co1 | false | CC1CCC(C)C(C)C1 | O=c1nccco1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
48,333 | 2.55746 | 1.29914 | 1.08465 | 5.2333 | 72.74 | -0.2474 | -0.0454 | 0.202 | 1,156.193 | 0.135323 | -418.006104 | -417.997226 | -417.996281 | -418.040425 | 31.609 | O=CC1(CC#N)CCN1 | N#CCC1(C=O)CCN1 | false | CCCC1(CC)CCC1 | C1CNC1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
7,806 | 3.50564 | 1.801 | 1.25349 | 3.2186 | 70.61 | -0.2267 | 0.0237 | 0.2504 | 974.6441 | 0.155649 | -381.123287 | -381.115725 | -381.114781 | -381.155072 | 28.575 | CN1CCOC(=N)C1 | CN1CCOC(=N)C1 | true | CC1CCCC(C)C1 | N=C1CNCCO1 | 114.148 | 31.1757 | -0.07433 | 3 | 1 |
93,043 | 2.3287 | 1.82126 | 1.21891 | 1.3662 | 83.24 | -0.2383 | 0.021 | 0.2593 | 1,092.5908 | 0.18474 | -387.094092 | -387.086058 | -387.085114 | -387.126505 | 31.685 | CC1CC=CC2COC12 | CC1CC=CC2COC12 | true | CC1CCCC2CCC12 | C1=CC2COC2CC1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
102,833 | 2.05132 | 1.16312 | 0.82624 | 3.3838 | 78.27 | -0.2594 | 0.0192 | 0.2785 | 1,432.6213 | 0.169693 | -440.261522 | -440.251654 | -440.250709 | -440.298132 | 35.121 | OCC(OC=N)C1CC1 | N=COC(CO)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
16,679 | 4.28891 | 1.73594 | 1.6223 | 3.2046 | 69.56 | -0.2519 | 0.0336 | 0.2855 | 862.0266 | 0.144186 | -363.856813 | -363.850128 | -363.849184 | -363.887383 | 26.662 | CC1C2CC1C(=N)O2 | CC1C2CC1C(=N)O2 | true | CC1CC2CC1C2C | N=C1OC2CC1C2 | 111.144 | 29.8707 | 1.01847 | 2 | 1 |
105,404 | 2.30578 | 1.23135 | 1.03115 | 4.2305 | 66.07 | -0.265 | 0.0063 | 0.2713 | 1,208.5113 | 0.132823 | -496.08728 | -496.077712 | -496.076768 | -496.121893 | 34.327 | OCC1(CC1O)OC=O | O=COC1(CO)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 132.115 | 27.5896 | -1.3449 | 4 | 2 |
108,781 | 2.63361 | 1.21637 | 0.85775 | 5.0112 | 76.7 | -0.2115 | -0.0441 | 0.1673 | 1,309.5642 | 0.148322 | -439.098827 | -439.090068 | -439.089124 | -439.132677 | 32.155 | OCC1=CC(=O)CNC1 | O=C1C=C(CO)CNC1 | false | CCC1CCCC(C)C1 | O=C1C=CCNC1 | 127.143 | 33.0455 | -0.9226 | 3 | 2 |
17,503 | 3.1213 | 2.4024 | 1.64876 | 3.3992 | 63.92 | -0.2433 | 0.0513 | 0.2946 | 815.3243 | 0.127557 | -383.656387 | -383.648872 | -383.647928 | -383.687655 | 28.764 | CC12OC1C1OC21C | CC12OC1C1OC12C | false | CC12CC1C1CC12C | O1C2C1C1OC21 | 112.128 | 26.556 | 0.315 | 2 | 0 |
112,645 | 3.11997 | 1.04927 | 0.8651 | 2.0091 | 88.23 | -0.2404 | 0.0167 | 0.2571 | 1,444.4354 | 0.205324 | -388.316439 | -388.306466 | -388.305522 | -388.351063 | 37.691 | CCC1CC(C)=CC1O | CCC1CC(C)=CC1O | true | CCC1CC(C)CC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
84,658 | 2.25074 | 1.77984 | 1.31026 | 1.7487 | 82.73 | -0.2382 | 0.0028 | 0.241 | 1,076.6067 | 0.183524 | -387.090664 | -387.082297 | -387.081353 | -387.122994 | 33.407 | CC1C=CC2OC2C1C | CC1C=CC2OC2C1C | true | CC1CCC2CC2C1C | C1=CC2OC2CC1 | 124.183 | 36.129 | 1.5958 | 1 | 0 |
123,766 | 4.90062 | 1.05564 | 0.96904 | 1.7745 | 70.12 | -0.2508 | -0.0066 | 0.2441 | 1,203.5475 | 0.127381 | -434.047164 | -434.039755 | -434.038811 | -434.080448 | 26.653 | C1CC(O1)C1=NNN=C1 | c1n[nH]nc1C1CCO1 | false | C1CCC(C2CCC2)C1 | c1n[nH]nc1C1CCO1 | 125.131 | 29.6927 | 0.2661 | 3 | 1 |
19,393 | 3.34094 | 2.29744 | 1.63438 | 3.2016 | 62.62 | -0.2524 | -0.0238 | 0.2286 | 781.8468 | 0.108024 | -378.665285 | -378.658752 | -378.657808 | -378.695937 | 24.732 | O=C1N2CC2C11CN1 | O=C1N2CC2C12CN2 | false | CC1C2CC2C12CC2 | O=C1N2CC2C12CN2 | 110.116 | 26.2347 | -1.4472 | 2 | 1 |
113,626 | 3.63109 | 0.87046 | 0.83338 | 4.4963 | 76.84 | -0.2784 | -0.0895 | 0.189 | 1,434.7065 | 0.134643 | -418.001572 | -417.992205 | -417.991261 | -418.036793 | 32.804 | CCC1NC1C(=O)C#N | CCC1NC1C(=O)C#N | true | CCC(C)C1CC1CC | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
40,719 | 3.83467 | 1.0963 | 1.02804 | 0.1084 | 89.29 | -0.2624 | 0.093 | 0.3554 | 1,285.3757 | 0.209032 | -351.134224 | -351.126478 | -351.125534 | -351.166604 | 31.982 | C1CC1C1CC2CC1C2 | C1CC1C1CC2CC1C2 | true | C1CC1C1CC2CC1C2 | C1CC1C1CC2CC1C2 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
57,396 | 2.90852 | 1.11638 | 0.99362 | 1.8509 | 87.87 | -0.224 | 0.0252 | 0.2492 | 1,337.5805 | 0.204352 | -388.303333 | -388.293311 | -388.292366 | -388.338517 | 37.539 | CC(C)(C)C1=CCOC1 | CC(C)(C)C1=CCOC1 | true | CC(C)(C)C1CCCC1 | C1=CCOC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
39,164 | 3.14698 | 1.77689 | 1.29957 | 2.4336 | 77.47 | -0.2227 | 0.0275 | 0.2502 | 981.8336 | 0.152406 | -398.126887 | -398.119982 | -398.119038 | -398.157997 | 27.996 | C1CC23NC2CNC3=N1 | C1CC23NC2CNC3=N1 | true | C1CC2CCC3CC23C1 | C1CC23NC2CNC3=N1 | 123.159 | 34.5764 | -0.8976 | 3 | 2 |
82,730 | 2.77763 | 1.90332 | 1.42331 | 1.7021 | 67.58 | -0.2554 | -0.0348 | 0.2206 | 910.1886 | 0.125821 | -437.863463 | -437.856566 | -437.855621 | -437.894678 | 27.439 | OC1C2CC3C(N23)C1=O | O=C1C(O)C2CC3C1N23 | false | CC1C(C)C2C3CC1C32 | O=C1CC2CC3C1N23 | 125.127 | 28.8338 | -1.2449 | 3 | 1 |
55,884 | 3.31874 | 0.89804 | 0.76232 | 2.1004 | 73.5 | -0.2573 | 0.0217 | 0.279 | 1,447.8104 | 0.135413 | -418.048206 | -418.038727 | -418.037783 | -418.084152 | 33.404 | NC(=O)CC1CC1C#N | N#CC1CC1CC(N)=O | false | CCC1CC1CC(C)C | C1CC1 | 124.143 | 31.0214 | 0.02148 | 2 | 1 |
103,402 | 2.50498 | 1.50918 | 1.31656 | 3.0191 | 68.42 | -0.2331 | -0.0232 | 0.2099 | 1,033.849 | 0.135166 | -458.940471 | -458.932137 | -458.931192 | -458.97324 | 31.933 | OCC1(O)C2CC2C1=O | O=C1C2CC2C1(O)CO | false | CCC1(C)C(C)C2CC21 | O=C1CC2CC12 | 128.127 | 28.6396 | -1.0714 | 3 | 2 |
118,041 | 2.04709 | 1.15019 | 0.84377 | 3.1078 | 76.54 | -0.2574 | -0.0289 | 0.2285 | 1,450.5492 | 0.178308 | -461.367935 | -461.357018 | -461.356074 | -461.404855 | 38.219 | CCOC(C)C(O)C=O | CCOC(C)C(O)C=O | true | CCCC(C)C(C)CC | 132.159 | 33.1588 | -0.0288 | 3 | 1 | |
55,768 | 3.8823 | 0.96299 | 0.93488 | 2.8158 | 71.76 | -0.2344 | 0.0287 | 0.2632 | 1,288.7597 | 0.14686 | -439.071323 | -439.062489 | -439.061545 | -439.105901 | 32.622 | NC(=O)CC12CC1OC2 | NC(=O)CC12COC1C2 | false | CC(C)CC12CCC1C2 | C1OC2CC12 | 127.143 | 30.6014 | -0.3493 | 2 | 1 |
119,655 | 3.81771 | 1.02369 | 0.93897 | 1.6055 | 82.82 | -0.2272 | 0.0878 | 0.315 | 1,358.3757 | 0.181789 | -387.00781 | -386.999314 | -386.99837 | -387.041419 | 32.747 | CCCC12OC3C1CC23 | CCCC12OC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
111,680 | 2.41767 | 1.29425 | 1.13455 | 2.1115 | 80.94 | -0.2255 | 0.062 | 0.2875 | 1,218.5901 | 0.195654 | -404.323395 | -404.31434 | -404.313396 | -404.357148 | 34.695 | CC1CCN2C(CO)C12 | CC1CCN2C(CO)C12 | true | CCC1C2CCC(C)C12 | C1CC2CN2C1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
128,821 | 3.30817 | 1.08415 | 0.86489 | 0.9326 | 68.2 | -0.2367 | -0.0025 | 0.2342 | 1,313.6481 | 0.124813 | -471.191478 | -471.182715 | -471.181771 | -471.226125 | 30.693 | COCC1=NNN=C1O | COCc1n[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]n1 | 129.119 | 28.7605 | -0.3433 | 4 | 2 |
86,439 | 2.2069 | 1.49096 | 0.93464 | 2.5516 | 80.38 | -0.2226 | -0.0341 | 0.1885 | 1,235.773 | 0.159555 | -423.02343 | -423.014608 | -423.013663 | -423.057574 | 33.656 | OC1CC(O)C=CC=C1 | OC1C=CC=CC(O)C1 | false | CC1CCCCC(C)C1 | C1=CCCCC=C1 | 126.155 | 34.9106 | 0.2243 | 2 | 2 |
58,039 | 2.02173 | 1.21177 | 1.08353 | 2.9408 | 82.67 | -0.231 | 0.0267 | 0.2577 | 1,317.5421 | 0.192731 | -400.518233 | -400.507067 | -400.506123 | -400.555129 | 39.801 | CC(N)C(C#N)N(C)C | CC(N)C(C#N)N(C)C | true | CCC(C(C)C)C(C)C | 127.191 | 36.7374 | -0.21262 | 3 | 1 | |
6,730 | 5.46107 | 0.80677 | 0.72272 | 2.2758 | 77.92 | -0.239 | -0.0111 | 0.2279 | 1,595.3131 | 0.14998 | -347.80625 | -347.796026 | -347.795082 | -347.846095 | 33.781 | CCC#CCC(C)=O | CCC#CCC(C)=O | true | CCCCCC(C)C | 110.156 | 33.365 | 1.3789 | 1 | 0 | |
3,945 | 7.61374 | 2.36968 | 1.80721 | 2.6402 | 42.23 | -0.2533 | 0.0135 | 0.2668 | 613.2219 | 0.055405 | -412.494644 | -412.489287 | -412.488342 | -412.523776 | 19.522 | OC1=NOC(=N)O1 | N=c1onc(O)o1 | false | CC1CCC(C)C1 | N=c1ocno1 | 102.049 | 16.2885 | -0.54733 | 5 | 2 |
74,617 | 2.56127 | 1.89519 | 1.38028 | 1.9884 | 83.28 | -0.2164 | 0.0117 | 0.2281 | 1,010.6523 | 0.17139 | -365.977943 | -365.970003 | -365.969059 | -366.009725 | 32.12 | CC1=CC2C3N2CC13C | CC1=CC2C3N2CC13C | true | CC1CC2C3CC1(C)C23 | C1=CC2C3C1CN23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
57,910 | 3.2477 | 0.92274 | 0.91535 | 3.3375 | 78.89 | -0.2468 | -0.0202 | 0.2265 | 1,426.7854 | 0.180698 | -424.225564 | -424.215472 | -424.214528 | -424.262178 | 35.413 | CC(C)C(=O)C1COC1 | CC(C)C(=O)C1COC1 | true | CC(C)C(C)C1CCC1 | C1COC1 | 128.171 | 34.154 | 0.8579 | 2 | 0 |
9,344 | 7.57177 | 0.73448 | 0.68363 | 1.5808 | 72.73 | -0.2672 | 0.0196 | 0.2868 | 1,683.1544 | 0.174853 | -386.187331 | -386.177241 | -386.176296 | -386.223653 | 34.078 | CCCCC(=O)OC | CCCCC(=O)OC | true | CCCCC(C)CC | 116.16 | 31.541 | 1.3496 | 2 | 0 | |
57,471 | 2.4353 | 1.37436 | 1.09004 | 3.77 | 78.91 | -0.2358 | -0.0179 | 0.2179 | 1,209.1064 | 0.179077 | -424.242928 | -424.232827 | -424.231883 | -424.278064 | 37.724 | CC(C)(O)C1CCC1=O | CC(C)(O)C1CCC1=O | true | CC1CCC1C(C)(C)C | O=C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
29,932 | 2.15797 | 1.88209 | 1.01171 | 4.7931 | 72.63 | -0.2269 | -0.0243 | 0.2026 | 1,088.2791 | 0.102649 | -432.925076 | -432.916991 | -432.916047 | -432.958031 | 28.911 | CN1C=NC(O)=C1C#N | Cn1cnc(O)c1C#N | false | CCC1C(C)CCC1C | c1c[nH]cn1 | 123.115 | 29.5878 | -0.00262 | 4 | 1 |
56,747 | 2.86057 | 1.37231 | 1.1176 | 4.5016 | 76.02 | -0.2537 | 0.0206 | 0.2742 | 1,117.5096 | 0.14946 | -398.061084 | -398.052821 | -398.051877 | -398.094202 | 31.33 | NC(C#N)C12CC(C1)N2 | N#CC(N)C12CC(C1)N2 | false | CCC(C)C12CC(C1)C2 | C1C2CC1N2 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
113,838 | 2.53418 | 1.19393 | 1.01508 | 2.6657 | 83.5 | -0.2121 | 0.0813 | 0.2933 | 1,307.8642 | 0.193021 | -404.281281 | -404.271495 | -404.27055 | -404.316182 | 36.096 | COC1CC1C1CN1C | COC1CC1C1CN1C | true | CCC1CC1C1CC1C | C1CC1C1CN1 | 127.187 | 35.322 | 0.3353 | 2 | 0 |
56,143 | 3.07551 | 0.84895 | 0.78786 | 1.9747 | 83.04 | -0.2661 | 0.0187 | 0.2848 | 1,604.8817 | 0.201493 | -425.483149 | -425.471642 | -425.470698 | -425.520986 | 40.773 | CC(=O)OCC(C)(C)C | CC(=O)OCC(C)(C)C | true | CC(C)CCC(C)(C)C | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
34,693 | 3.99154 | 1.4929 | 1.36852 | 4.2969 | 74.33 | -0.2409 | 0.04 | 0.2809 | 943.0649 | 0.126906 | -363.581008 | -363.574703 | -363.573759 | -363.611711 | 25.935 | N#CC1C2C3C2C2C3C12 | N#CC1C2C3C2C2C1C32 | false | CCC1C2C3C2C2C1C32 | C1C2C3C2C2C1C32 | 117.151 | 30.043 | 0.87778 | 1 | 0 |
93,017 | 2.23359 | 1.81479 | 1.20164 | 1.0609 | 83.55 | -0.2239 | 0.0205 | 0.2444 | 1,100.3618 | 0.183468 | -387.095809 | -387.08725 | -387.086306 | -387.128287 | 34.329 | CC12CC1C=CCC2O | CC12CC1C=CCC2O | true | CC1CCCC2CC12C | C1=CC2CC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
60,270 | 3.59222 | 0.77449 | 0.74477 | 1.6927 | 88.91 | -0.2376 | 0.0738 | 0.3115 | 1,692.2318 | 0.229155 | -389.507344 | -389.497026 | -389.496082 | -389.543633 | 37.818 | CC(C)CC1CCOC1 | CC(C)CC1CCOC1 | true | CC(C)CC1CCCC1 | C1CCOC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
91,849 | 3.44083 | 1.15894 | 0.99415 | 3.9531 | 73.67 | -0.2642 | 0.0126 | 0.2768 | 1,184.7761 | 0.137369 | -418.00218 | -417.994123 | -417.993178 | -418.034985 | 30.732 | OC1CC2NC2(C1)C#N | N#CC12CC(O)CC1N2 | false | CCC12CC(C)CC1C2 | C1CC2NC2C1 | 124.143 | 30.5085 | -0.62472 | 3 | 2 |
10,030 | 3.24652 | 1.04745 | 0.82766 | 2.8456 | 78.41 | -0.2417 | -0.0254 | 0.2163 | 1,407.1307 | 0.150184 | -347.796737 | -347.786553 | -347.785609 | -347.833966 | 33.727 | CCC(C=O)C#CC | CC#CC(C=O)CC | false | CCCC(CC)CC | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
70,140 | 2.50266 | 2.02591 | 1.28435 | 2.3868 | 67.16 | -0.2368 | -0.0225 | 0.2143 | 939.4912 | 0.114219 | -453.978833 | -453.971571 | -453.970627 | -454.010322 | 28.538 | OC12CC1N=CNC2=O | O=C1NC=NC2CC12O | false | CC1CCCC2CC12C | O=C1NC=NC2CC12 | 126.115 | 29.9895 | -1.3521 | 3 | 2 |
83,231 | 2.39292 | 1.50291 | 1.30096 | 1.5031 | 87.94 | -0.2153 | 0.0748 | 0.2901 | 1,157.8515 | 0.217834 | -368.404482 | -368.395093 | -368.394149 | -368.437719 | 37.209 | CC1C2N1CCC2(C)C | CC1C2N1CCC2(C)C | true | CC1C2CCC(C)(C)C12 | C1CC2CN2C1 | 125.215 | 38.354 | 1.489 | 1 | 0 |
50,987 | 2.98723 | 1.01198 | 0.83622 | 2.6067 | 74.47 | -0.2556 | -0.0325 | 0.2231 | 1,358.6457 | 0.131797 | -421.775911 | -421.766372 | -421.765427 | -421.811464 | 33.811 | O=CCC1(CC#C)CO1 | C#CCC1(CC=O)CO1 | false | CCCC1(CCC)CC1 | C1CO1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
50,576 | 3.52552 | 1.06923 | 0.91492 | 2.8511 | 82.57 | -0.2443 | -0.0183 | 0.226 | 1,311.0934 | 0.184233 | -387.105182 | -387.096826 | -387.095881 | -387.138692 | 32.204 | O=CC1CCC2CC2C1 | O=CC1CCC2CC2C1 | true | CCC1CCC2CC2C1 | C1CCC2CC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
103,692 | 2.24383 | 1.34586 | 0.99135 | 3.1642 | 80.41 | -0.2746 | 0.0355 | 0.3101 | 1,255.3102 | 0.168681 | -403.154218 | -403.143892 | -403.142947 | -403.189091 | 37.599 | CC1(CO)CC1(C)C#N | CC1(C#N)CC1(C)CO | false | CCC1(C)CC1(C)CC | C1CC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
118,154 | 2.95965 | 0.91906 | 0.86521 | 1.5724 | 78.72 | -0.2268 | 0.0654 | 0.2922 | 1,452.8415 | 0.193844 | -441.432333 | -441.422418 | -441.421474 | -441.468509 | 35.695 | CN(CCO)C1COC1 | CN(CCO)C1COC1 | true | CCCC(C)C1CCC1 | C1COC1 | 131.175 | 34.3228 | -0.6907 | 3 | 1 |
80,139 | 2.43925 | 1.79928 | 1.43064 | 2.2439 | 79.5 | -0.2125 | -0.0092 | 0.2033 | 984.0324 | 0.150554 | -398.12725 | -398.119487 | -398.118543 | -398.159375 | 30.126 | CC1C2N=CNC=NC12 | CC1C2N=CNC=NC12 | true | CC1C2CCCCCC12 | C1=NC2CC2N=CN1 | 123.159 | 36.8597 | 0.0331 | 3 | 1 |
56,761 | 2.66937 | 1.30408 | 1.07166 | 1.2896 | 80.45 | -0.2503 | 0.049 | 0.2993 | 1,197.171 | 0.15706 | -385.822873 | -385.813832 | -385.812888 | -385.856744 | 34.202 | CC(C#C)C12CCC1O2 | C#CC(C)C12CCC1O2 | false | CCC(C)C12CCC1C2 | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
55,868 | 3.11311 | 1.00499 | 0.97063 | 3.338 | 69.16 | -0.2519 | 0.0548 | 0.3067 | 1,301.7216 | 0.144926 | -476.247783 | -476.237909 | -476.236965 | -476.283537 | 36.093 | CC1(O)CC1OC(N)=O | CC1(O)CC1OC(N)=O | true | CC(C)CC1CC1(C)C | C1CC1 | 131.131 | 29.6972 | -0.395 | 3 | 2 |
13,536 | 2.78353 | 1.58948 | 1.14584 | 3.9419 | 75.58 | -0.2858 | 0.0374 | 0.3231 | 1,092.5433 | 0.164694 | -327.938456 | -327.929472 | -327.928527 | -327.972204 | 32.598 | CC(C#N)C1CC1C | CC(C#N)C1CC1C | true | CCC(C)C1CC1C | C1CC1 | 109.172 | 32.048 | 1.80208 | 1 | 0 |
4,877 | 4.87287 | 1.33962 | 1.12015 | 4.0242 | 67.51 | -0.1886 | 0.043 | 0.2316 | 1,057.3558 | 0.131788 | -379.990711 | -379.982797 | -379.981853 | -380.023157 | 29.055 | CCC1=CNC(=O)N1 | CCc1c[nH]c(=O)[nH]1 | false | CCC1CCC(C)C1 | O=c1[nH]cc[nH]1 | 112.132 | 30.7914 | 0.2654 | 1 | 2 |
124,546 | 2.6011 | 1.28295 | 1.05682 | 0.8796 | 73.77 | -0.2302 | 0.0012 | 0.2314 | 1,207.449 | 0.148271 | -435.282647 | -435.273553 | -435.272609 | -435.31752 | 33.218 | CC(C)C1=NNN=C1O | CC(C)c1n[nH]nc1O | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 127.147 | 32.1365 | 0.6337 | 3 | 2 |
9,086 | 4.49885 | 1.02646 | 0.87085 | 3.5684 | 65.5 | -0.253 | 0.014 | 0.267 | 1,248.3606 | 0.116892 | -399.78213 | -399.773244 | -399.772299 | -399.816485 | 31.002 | OC(CNC=O)C#C | C#CC(O)CNC=O | false | CCCCC(C)CC | 113.116 | 28.9065 | -1.2735 | 2 | 2 | |
73,908 | 2.40893 | 1.34428 | 0.87231 | 5.8094 | 76.59 | -0.2268 | -0.0461 | 0.1807 | 1,246.2656 | 0.123219 | -437.940026 | -437.931375 | -437.930431 | -437.973708 | 31.761 | NC1=C(CC(=O)C1)C=O | NC1=C(C=O)CC(=O)C1 | false | CCC1CC(C)CC1C | O=C1CC=CC1 | 125.127 | 31.5184 | -0.239 | 3 | 1 |
51,703 | 4.25541 | 0.85747 | 0.80436 | 1.3053 | 69.02 | -0.2496 | -0.0384 | 0.2112 | 1,398.7383 | 0.133952 | -458.989883 | -458.981144 | -458.9802 | -459.024817 | 30.844 | O=CCC1CC(=O)CO1 | O=CCC1CC(=O)CO1 | true | CCCC1CCC(C)C1 | O=C1CCOC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
120,329 | 3.3665 | 0.96777 | 0.92999 | 1.9915 | 79.1 | -0.2361 | 0.0838 | 0.3199 | 1,391.2986 | 0.182907 | -424.195224 | -424.186243 | -424.185298 | -424.229871 | 32.806 | COCC1C2CCOC12 | COCC1C2CCOC21 | false | CCCC1C2CCCC12 | C1CC2CC2O1 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.