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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
49,883 | 3.48245 | 1.22638 | 0.91731 | 3.3168 | 69.32 | -0.2469 | -0.0522 | 0.1947 | 1,186.41 | 0.11204 | -453.997251 | -453.988937 | -453.987993 | -454.031519 | 29.246 | N=CN1CC(=O)CC1=O | N=CN1CC(=O)CC1=O | true | CCC1CC(C)CC1C | O=C1CNC(=O)C1 | 126.115 | 30.1207 | -0.60513 | 3 | 1 |
69,516 | 2.34992 | 1.64723 | 1.2848 | 1.9317 | 82.69 | -0.216 | 0.0771 | 0.2931 | 1,114.986 | 0.179603 | -387.03807 | -387.028733 | -387.027789 | -387.071247 | 36.295 | CC12CC1C1(C)OC21C | CC12CC1C1(C)OC21C | true | CC12CC1C1(C)CC21C | C1C2C1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
40,273 | 2.85309 | 1.40925 | 1.07913 | 0.9154 | 86.03 | -0.2278 | 0.0212 | 0.249 | 1,184.2968 | 0.184598 | -387.079282 | -387.071191 | -387.070247 | -387.111947 | 32.268 | C1CC11COCCC=C1 | C1=CC2(CC2)COCC1 | false | C1CCCC2(CC1)CC2 | C1=CC2(CC2)COCC1 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
23,799 | 2.26314 | 1.26237 | 0.84761 | 3.0545 | 46.06 | -0.2818 | -0.0726 | 0.2092 | 1,182.5458 | 0.041998 | -474.700245 | -474.690613 | -474.689669 | -474.740443 | 27.134 | FC1=CC(=O)N=NO1 | O=c1cc(F)onn1 | false | CC1CCCC(C)C1 | O=c1cconn1 | 116.051 | 20.526 | -0.4311 | 4 | 0 |
69,371 | 3.39878 | 1.14354 | 1.02516 | 1.3212 | 82.73 | -0.2464 | 0.0943 | 0.3407 | 1,258.7484 | 0.182313 | -387.042429 | -387.03388 | -387.032936 | -387.075683 | 33.173 | CC12CC1C(C2)C1CO1 | CC12CC(C3CO3)C1C2 | false | CC12CC(C3CC3)C1C2 | C1OC1C1CC2CC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
29,263 | 3.26325 | 1.479 | 1.01773 | 3.7316 | 61.23 | -0.2491 | -0.0503 | 0.1988 | 1,043.2248 | 0.077172 | -509.801467 | -509.794087 | -509.793143 | -509.833695 | 27.122 | OC1=COC(=O)OC1=N | N=c1oc(=O)occ1O | false | CC1CCC(C)C(C)C1 | N=c1ccoc(=O)o1 | 129.071 | 24.7635 | -0.58213 | 5 | 2 |
66,409 | 2.36712 | 1.56105 | 1.31791 | 3.8409 | 68.5 | -0.2619 | -0.0158 | 0.2462 | 996.5501 | 0.100686 | -432.835156 | -432.827068 | -432.826124 | -432.868028 | 29.642 | OC12C(NC1=N)C2C#N | N#CC1C2NC(=N)C12O | false | CCC1C2CC(C)C12C | N=C1NC2CC12 | 123.115 | 28.7032 | -1.18005 | 3 | 3 |
18,801 | 3.24959 | 3.07428 | 2.37268 | 1.5593 | 68.15 | -0.2273 | 0.0002 | 0.2275 | 662.2153 | 0.135332 | -342.72751 | -342.722277 | -342.721332 | -342.756387 | 22.899 | N1C2C=CC3NC2C13 | C1=CC2NC3C1NC23 | false | C1CC2CC3C1CC23 | C1=CC2NC3C1NC23 | 108.144 | 30.5634 | -0.763 | 2 | 2 |
58,188 | 2.20524 | 1.23725 | 0.98582 | 2.7336 | 84.68 | -0.2437 | 0.0615 | 0.3052 | 1,367.7927 | 0.225842 | -426.638801 | -426.627495 | -426.626551 | -426.674419 | 43.455 | CC(O)C(C)C(C)(C)O | CC(O)C(C)C(C)(C)O | true | CC(C)C(C)C(C)(C)C | 132.203 | 37.1426 | 0.7742 | 2 | 2 | |
96,344 | 2.20899 | 1.62259 | 1.33446 | 2.1952 | 73.67 | -0.2461 | 0.0648 | 0.3109 | 1,078.3802 | 0.182471 | -461.372167 | -461.363118 | -461.362173 | -461.404978 | 35.917 | CC1(O)CCOCC1O | CC1(O)CCOCC1O | true | CC1CCCCC1(C)C | C1CCOCC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
39,689 | 3.8933 | 0.99959 | 0.87897 | 1.6303 | 77.44 | -0.2444 | 0.0697 | 0.314 | 1,353.4175 | 0.184303 | -424.203734 | -424.195118 | -424.194174 | -424.238918 | 31.044 | C1OCC1C1CCOC1 | C1CC(C2COC2)CO1 | false | C1CCC(C2CCC2)C1 | C1CC(C2COC2)CO1 | 128.171 | 33.235 | 0.6693 | 2 | 0 |
40,158 | 3.79818 | 1.19795 | 1.09531 | 1.4008 | 75.52 | -0.2382 | 0.0769 | 0.315 | 1,163.6491 | 0.159026 | -422.991864 | -422.983912 | -422.982968 | -423.024845 | 31.085 | C1CC11CC2(CO2)CO1 | C1CC12CC1(CO2)CO1 | false | C1CC12CCC1(CC1)C2 | C1CC12CC1(CO2)CO1 | 126.155 | 31.217 | 0.7083 | 2 | 0 |
3,799 | 8.25599 | 2.12778 | 1.71015 | 3.8297 | 50.08 | -0.2453 | -0.0254 | 0.2199 | 674.1919 | 0.077415 | -376.539208 | -376.532781 | -376.531837 | -376.569756 | 21.71 | COC1=CN=NO1 | COc1cnno1 | false | CCC1CCCC1 | c1conn1 | 100.077 | 20.85 | 0.0782 | 4 | 0 |
64,813 | 2.69606 | 1.27812 | 1.06763 | 3.8633 | 79.26 | -0.2452 | 0.0336 | 0.2788 | 1,207.0163 | 0.17028 | -403.165483 | -403.156564 | -403.15562 | -403.199185 | 34.35 | CC1(CC(=O)N1)C1CC1 | CC1(C2CC2)CC(=O)N1 | false | CC1CC(C)(C2CC2)C1 | O=C1CC(C2CC2)N1 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
26,220 | 3.14509 | 1.06488 | 0.9633 | 1.4063 | 83.95 | -0.177 | 0.0421 | 0.2191 | 1,339.2719 | 0.17064 | -403.189087 | -403.179529 | -403.178585 | -403.223612 | 35.619 | CC(C)C1=CC=C(N)O1 | CC(C)c1ccc(N)o1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 125.171 | 37.2094 | 1.9852 | 2 | 1 |
88,655 | 3.84695 | 1.01065 | 0.8937 | 3.8416 | 73.54 | -0.2137 | -0.0181 | 0.1956 | 1,296.43 | 0.145823 | -439.039759 | -439.031113 | -439.030169 | -439.073502 | 32.431 | OC1CC1N1CC(=O)C1 | O=C1CN(C2CC2O)C1 | false | CC1CC(C2CC2C)C1 | O=C1CN(C2CC2)C1 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
20,668 | 3.2852 | 1.9314 | 1.22556 | 5.4834 | 66.39 | -0.2441 | -0.0462 | 0.1979 | 926.2465 | 0.108178 | -378.755809 | -378.748469 | -378.747525 | -378.787764 | 25.991 | CC1=CNN=C1C=O | Cc1c[nH]nc1C=O | false | CCC1CCCC1C | c1cn[nH]c1 | 110.116 | 28.7122 | 0.53062 | 2 | 1 |
52,394 | 6.34601 | 0.51666 | 0.49874 | 1.0168 | 80.23 | -0.2487 | -0.0238 | 0.2249 | 2,139.1082 | 0.180841 | -424.213521 | -424.203497 | -424.202552 | -424.25108 | 34.146 | O=CCCCC1COC1 | O=CCCCC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
6,152 | 4.37152 | 1.25018 | 1.2488 | 2.5284 | 75.11 | -0.2425 | 0.0365 | 0.2789 | 1,104.6837 | 0.16331 | -365.076901 | -365.067843 | -365.066899 | -365.110543 | 32.833 | CN=C1CC(C)(C)O1 | CN=C1CC(C)(C)O1 | true | CCC1CC(C)(C)C1 | N=C1CCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
53,127 | 5.81362 | 0.87259 | 0.84041 | 1.6879 | 86.89 | -0.2259 | 0.0376 | 0.2635 | 1,430.8829 | 0.147168 | -364.686598 | -364.678376 | -364.677432 | -364.721126 | 30.288 | CC#CC1C2C3CC2N13 | CC#CC1C2C3CC2N13 | true | CCCC1C2C3CC2C13 | C1C2C3CN2C13 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
85,936 | 2.62111 | 1.23373 | 1.07408 | 2.8407 | 73.47 | -0.2466 | 0.0469 | 0.2935 | 1,220.5835 | 0.18164 | -461.374155 | -461.36474 | -461.363796 | -461.407817 | 37.137 | CC1(O)CC(O)C(O)C1 | CC1(O)CC(O)C(O)C1 | true | CC1CC(C)(C)CC1C | C1CCCC1 | 132.159 | 31.8714 | -0.747 | 3 | 3 |
69,635 | 3.73007 | 1.17294 | 1.13867 | 2.981 | 78.99 | -0.2172 | -0.0333 | 0.1838 | 1,146.4984 | 0.146501 | -401.881678 | -401.873538 | -401.872594 | -401.914063 | 31.596 | CC12CC1C1(NC21)C=O | CC12CC1C1(C=O)NC21 | false | CCC12CC1C1(C)CC12 | C1C2C1C1NC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
7,005 | 2.61202 | 1.88498 | 1.51568 | 2.0833 | 63.75 | -0.249 | 0.0671 | 0.316 | 918.437 | 0.150992 | -422.058971 | -422.049831 | -422.048887 | -422.091847 | 34.188 | CC1(O)C(O)CC1O | CC1(O)C(O)CC1O | true | CC1CC(C)C1(C)C | C1CCC1 | 118.132 | 27.2544 | -1.1371 | 3 | 3 |
19,286 | 2.95407 | 1.68817 | 1.30515 | 0.2469 | 81.26 | -0.2487 | 0.0866 | 0.3352 | 1,060.6312 | 0.200534 | -313.048533 | -313.039947 | -313.039003 | -313.081336 | 33.021 | CCC1C2CC2C1C | CCC1C(C)C2CC12 | false | CCC1C(C)C2CC12 | C1CC2CC12 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
9,665 | 4.69952 | 1.1227 | 1.04529 | 2.7536 | 70.25 | -0.2533 | -0.0334 | 0.2198 | 1,183.1969 | 0.150373 | -384.942406 | -384.933131 | -384.932187 | -384.976868 | 32.377 | CCC1OC1(C)C=O | CCC1OC1(C)C=O | true | CCC1CC1(C)CC | C1CO1 | 114.144 | 29.633 | 0.7528 | 2 | 0 |
38,469 | 3.53636 | 1.62535 | 1.49804 | 1.3826 | 82.59 | -0.2238 | 0.0874 | 0.3111 | 959.0073 | 0.174906 | -365.908934 | -365.902555 | -365.901611 | -365.939154 | 28.168 | C1C2C3C4CC3(C4)CN12 | C1C2C3C4CC3(C4)CN12 | true | C1C2CC34CC(C3)C4C12 | C1C2C3C4CC3(C4)CN12 | 121.183 | 34.008 | 0.7104 | 1 | 0 |
2,229 | 4.82261 | 2.75718 | 2.16838 | 1.5596 | 64.71 | -0.2247 | 0.0093 | 0.2339 | 658.4089 | 0.138352 | -288.630839 | -288.624648 | -288.623704 | -288.660359 | 24.518 | CC12CC=CC1N2 | CC12CC=CC1N2 | true | CC12CCCC1C2 | C1=CC2NC2C1 | 95.145 | 29.0857 | 0.6768 | 1 | 1 |
30,612 | 4.67415 | 0.98906 | 0.82051 | 0.9591 | 70.74 | -0.2452 | -0.0485 | 0.1968 | 1,306.8015 | 0.113565 | -453.992233 | -453.983969 | -453.983025 | -454.02604 | 29.103 | OCC(=O)C1=CN=CN1 | O=C(CO)c1cnc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 126.115 | 30.004 | -0.4153 | 3 | 2 |
41,115 | 3.47249 | 1.97246 | 1.57662 | 1.7554 | 75.36 | -0.2231 | 0.0058 | 0.2289 | 859.7105 | 0.138185 | -384.624478 | -384.618431 | -384.617487 | -384.654419 | 26.271 | C1OC23C=CC4C(C24)C13 | C1=CC23OCC2C2C1C23 | false | C1CC23CCC2C2C1C23 | C1=CC23OCC2C2C1C23 | 120.151 | 31.783 | 0.8172 | 1 | 0 |
109,938 | 2.39768 | 1.30727 | 0.96317 | 1.274 | 82.58 | -0.2393 | 0.076 | 0.3152 | 1,296.8145 | 0.193771 | -404.305969 | -404.296336 | -404.295392 | -404.340425 | 36.352 | CC1CC2(CN2)C1CO | CC1CC2(CN2)C1CO | true | CCC1C(C)CC12CC2 | C1CC2(C1)CN2 | 127.187 | 35.0905 | -0.0233 | 2 | 2 |
95,885 | 2.67157 | 1.23363 | 0.88467 | 2.7349 | 76.82 | -0.2238 | -0.029 | 0.1948 | 1,313.3732 | 0.170637 | -440.283485 | -440.274641 | -440.273697 | -440.317258 | 32.845 | CN1CCOC(C1)C=O | CN1CCOC(C=O)C1 | false | CCC1CCCC(C)C1 | C1COCCN1 | 129.159 | 33.301 | -0.4841 | 3 | 0 |
44,624 | 4.09342 | 1.3881 | 1.33659 | 3.9372 | 75.12 | -0.235 | 0.0223 | 0.2573 | 1,000.2187 | 0.151774 | -401.974795 | -401.968303 | -401.967359 | -402.005394 | 27.236 | O=C1NC2C3CCC2C13 | O=C1NC2C3CCC2C13 | true | CC1CC2C3CCC2C13 | O=C1NC2C3CCC2C13 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
110,536 | 3.70792 | 1.20151 | 1.13308 | 2.3214 | 75.69 | -0.2275 | 0.0757 | 0.3032 | 1,173.3407 | 0.157972 | -422.9485 | -422.93999 | -422.939046 | -422.981871 | 31.763 | COC1C2C3OC1C23C | COC1C2OC3C1C23C | false | CCC1C2CC3C1C23C | C1C2OC3C1C23 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
5,185 | 5.75014 | 1.44959 | 1.15773 | 3.3107 | 66.52 | -0.1988 | 0.0163 | 0.2151 | 965.6104 | 0.109305 | -378.74518 | -378.738302 | -378.737357 | -378.77643 | 25.742 | N=CNC1=COC=C1 | N=CNc1ccoc1 | false | CCCC1CCCC1 | c1ccoc1 | 110.116 | 31.1144 | 1.29857 | 2 | 2 |
77,987 | 2.83215 | 1.31791 | 1.06626 | 4.8701 | 78.58 | -0.2573 | -0.0014 | 0.256 | 1,174.0433 | 0.146672 | -401.9253 | -401.91656 | -401.915616 | -401.95842 | 32.77 | CC1C2C(C)OC12C#N | CC1OC2(C#N)C(C)C12 | false | CCC12CC(C)C1C2C | C1OC2CC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
87,422 | 3.37991 | 1.44299 | 1.3657 | 1.3417 | 82.89 | -0.2205 | 0.0977 | 0.3181 | 1,045.1535 | 0.171754 | -365.925703 | -365.918124 | -365.91718 | -365.957433 | 30.77 | CN1CC11C2C3CC1C23 | CN1CC12C1CC3C1C32 | false | CC1CC12C1CC3C1C32 | C1C2C3C1C1(CN1)C23 | 121.183 | 33.938 | 0.5663 | 1 | 0 |
97,289 | 1.91613 | 1.17824 | 0.77708 | 3.5761 | 76.08 | -0.2669 | -0.0384 | 0.2285 | 1,436.0902 | 0.122701 | -434.096103 | -434.086457 | -434.085513 | -434.131987 | 32.42 | CN=CN(CC#N)C=O | CN=CN(C=O)CC#N | false | CCCC(CC)CCC | 125.131 | 32.799 | -0.37352 | 3 | 0 | |
110,702 | 2.38708 | 1.60982 | 1.38052 | 2.8998 | 75.77 | -0.2259 | 0.0084 | 0.2344 | 1,042.2514 | 0.159897 | -423.00172 | -422.993491 | -422.992547 | -423.034404 | 31.853 | COC1C2C=CC(O)C12 | COC1C2C=CC(O)C21 | false | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 126.155 | 32.9238 | 0.1781 | 2 | 1 |
124,766 | 2.63764 | 1.42884 | 1.01109 | 1.7622 | 78.31 | -0.2368 | 0.0137 | 0.2505 | 1,197.2361 | 0.159945 | -419.230849 | -419.22172 | -419.220776 | -419.264829 | 33.601 | CC(O)C1=CC=NN1C | CC(O)c1ccnn1C | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 126.159 | 33.8418 | 0.4734 | 3 | 1 |
115,236 | 3.93821 | 0.93921 | 0.79395 | 4.8387 | 75.95 | -0.2326 | 0.0349 | 0.2675 | 1,420.1268 | 0.172839 | -440.331394 | -440.322405 | -440.321461 | -440.365384 | 33.502 | OCC1CCC(=O)NC1 | O=C1CCC(CO)CN1 | false | CCC1CCC(C)CC1 | O=C1CCCCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
79,849 | 2.99648 | 1.73015 | 1.2864 | 2.3808 | 75.13 | -0.2338 | 0.0758 | 0.3096 | 1,003.0896 | 0.159814 | -422.984105 | -422.976485 | -422.97554 | -423.015581 | 31.006 | CC12OCC3C1C(O)C23 | CC12OCC3C1C(O)C32 | false | CC1C2C3CCC2(C)C13 | C1OC2C3CC2C13 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
17,009 | 4.03309 | 2.19037 | 1.90375 | 2.5592 | 63.52 | -0.2479 | 0.0665 | 0.3144 | 750.6316 | 0.131795 | -383.687925 | -383.68166 | -383.680716 | -383.718002 | 24.884 | C1CC23COCC12O3 | C1CC23COCC12O3 | true | C1CC23CCC2(C1)C3 | C1CC23COCC12O3 | 112.128 | 26.6 | 0.3182 | 2 | 0 |
107,639 | 2.58086 | 1.50078 | 1.13582 | 2.2908 | 70.42 | -0.2373 | 0.0483 | 0.2856 | 1,103.2344 | 0.159483 | -460.135434 | -460.126842 | -460.125898 | -460.168519 | 32.981 | OCC12CC1OCC2O | OCC12CC1OCC2O | true | CCC12CC1CCC2C | C1CC2CC2O1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
50,046 | 3.54248 | 1.08597 | 0.97279 | 3.8534 | 80.6 | -0.247 | 0.0016 | 0.2487 | 1,273.4306 | 0.17195 | -403.161853 | -403.153365 | -403.152421 | -403.195909 | 31.805 | O=CN1CC11CCCC1 | O=CN1CC12CCCC2 | false | CCC1CC12CCCC2 | C1CCC2(C1)CN2 | 125.171 | 33.969 | 0.7712 | 1 | 0 |
86,321 | 1.91303 | 1.66622 | 1.10617 | 3.308 | 78.62 | -0.2465 | -0.0257 | 0.2207 | 1,196.8114 | 0.181068 | -424.243683 | -424.234059 | -424.233115 | -424.278163 | 36.091 | CC1CC(O)C1C(C)=O | CC(=O)C1C(C)CC1O | false | CC(C)C1C(C)CC1C | C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
3,972 | 3.51536 | 0.80412 | 0.74369 | 0.227 | 79.11 | -0.2435 | -0.0062 | 0.2373 | 1,551.2606 | 0.155061 | -456.274359 | -456.263447 | -456.262503 | -456.31175 | 38.018 | CC(CC(C)=NO)=NO | CC(CC(C)=NO)=NO | true | CCC(C)CC(C)CC | 130.147 | 34.408 | 1.0767 | 4 | 2 | |
76,918 | 2.54151 | 1.23084 | 1.12469 | 0.9566 | 78.95 | -0.2419 | 0.0778 | 0.3197 | 1,218.6318 | 0.180148 | -424.187988 | -424.178146 | -424.177202 | -424.22215 | 37.017 | CC1C(C2CO2)C1(C)O | CC1C(C2CO2)C1(C)O | true | CC1C(C2CC2)C1(C)C | C1CC1C1CO1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
71,142 | 3.03657 | 1.67011 | 1.36287 | 4.3009 | 74.8 | -0.246 | -0.0079 | 0.2381 | 982.3286 | 0.148507 | -401.944839 | -401.937575 | -401.936631 | -401.976203 | 29.436 | CC12CC3C1N3C(=O)C2 | CC12CC(=O)N3C(C1)C32 | false | CC1CC2(C)CC3C1C32 | O=C1CC2CC3C2N13 | 123.155 | 31.763 | 0.3795 | 1 | 0 |
116,964 | 6.31543 | 0.46786 | 0.45971 | 2.266 | 85.33 | -0.2432 | 0.0517 | 0.2949 | 2,380.4635 | 0.169832 | -403.085643 | -403.075242 | -403.074298 | -403.123751 | 35.915 | OCCC#CCC1CN1 | OCCC#CCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 125.171 | 35.8865 | -0.2659 | 2 | 2 |
125,641 | 3.53273 | 1.59316 | 1.10553 | 1.4118 | 72.71 | -0.2126 | 0.0133 | 0.2259 | 1,034.4648 | 0.115114 | -416.831141 | -416.823943 | -416.822998 | -416.862685 | 27.54 | CC1=NNC2=C1C=CO2 | Cc1n[nH]c2occc12 | false | CC1CCC2CCCC12 | c1cc2cn[nH]c2o1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
81,804 | 2.01292 | 1.78675 | 1.30983 | 1.4448 | 86.24 | -0.2209 | 0.0859 | 0.3068 | 1,122.3457 | 0.193308 | -367.165126 | -367.156091 | -367.155147 | -367.198154 | 35.625 | CC1N2CC2(C)C11CC1 | CC1N2CC2(C)C12CC2 | false | CC1C2CC2(C)C12CC2 | C1C2N1CC21CC1 | 123.199 | 36.24 | 1.243 | 1 | 0 |
124,806 | 4.16205 | 0.99192 | 0.83898 | 3.8962 | 75.46 | -0.2578 | -0.011 | 0.2469 | 1,383.4858 | 0.14605 | -439.093659 | -439.084279 | -439.083334 | -439.128416 | 33.517 | CC(O)C1=NOC(C)=C1 | Cc1cc(C(C)O)no1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 127.143 | 31.8738 | 1.03632 | 3 | 1 |
63,093 | 2.71959 | 1.41884 | 1.25937 | 4.5677 | 75.42 | -0.2594 | 0.0108 | 0.2702 | 1,093.7837 | 0.159552 | -423.069122 | -423.060767 | -423.059823 | -423.101657 | 32.213 | CC1(C)C2COC(=O)C12 | CC1(C)C2COC(=O)C21 | false | CC1CCC2C1C2(C)C | O=C1OCC2CC12 | 126.155 | 31.72 | 0.8154 | 2 | 0 |
126,269 | 2.33662 | 1.37398 | 0.9263 | 2.4562 | 75.91 | -0.2196 | 0.01 | 0.2296 | 1,288.5474 | 0.146866 | -439.079234 | -439.070016 | -439.069072 | -439.114563 | 32.29 | CCC1=C(OC)ON=C1 | CCc1cnoc1OC | false | CCC1CCCC1CC | c1cnoc1 | 127.143 | 32.433 | 1.2456 | 3 | 0 |
2,714 | 4.51416 | 1.57202 | 1.24478 | 4.5915 | 55.47 | -0.2703 | 0.015 | 0.2853 | 942.0323 | 0.123175 | -382.798099 | -382.790034 | -382.78909 | -382.831299 | 26.58 | COCCOC=O | COCCOC=O | true | CCCCCCC | 104.105 | 23.892 | -0.1942 | 3 | 0 | |
88,750 | 3.5858 | 1.0292 | 0.89955 | 0.1851 | 89.8 | -0.2476 | 0.087 | 0.3346 | 1,396.6956 | 0.206613 | -351.113501 | -351.104684 | -351.10374 | -351.147353 | 34.583 | CC1CC1C1CC2CC12 | CC1CC1C1CC2CC21 | false | CC1CC1C1CC2CC21 | C1CC1C1CC2CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
57,119 | 3.2058 | 0.79362 | 0.68322 | 4.398 | 76.82 | -0.2831 | -0.0666 | 0.2165 | 1,560.7704 | 0.097888 | -436.684155 | -436.67463 | -436.673686 | -436.720208 | 32.347 | CC(=O)C(O)C#CC#N | CC(=O)C(O)C#CC#N | true | CCCCC(C)C(C)C | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
62,281 | 2.90021 | 1.7357 | 1.36966 | 4.7887 | 71.45 | -0.2507 | 0.0151 | 0.2659 | 943.3957 | 0.125743 | -396.856583 | -396.849269 | -396.848325 | -396.888045 | 28.92 | NC1(C#N)C2C3C1CN23 | N#CC1(N)C2CN3C2C31 | false | CCC1(C)C2CC3C2C31 | C1C2CN3C1C23 | 121.143 | 30.3034 | -1.09632 | 3 | 1 |
63,869 | 2.33065 | 1.61582 | 1.29346 | 3.4023 | 70.07 | -0.2733 | -0.0053 | 0.268 | 1,025.9712 | 0.122193 | -437.858586 | -437.850114 | -437.84917 | -437.89135 | 32.019 | CC1(O)CC2OC12C#N | CC1(O)CC2OC21C#N | false | CCC12CC1CC2(C)C | C1CC2OC12 | 125.127 | 28.4578 | -0.19772 | 3 | 1 |
131,982 | 4.64518 | 1.15173 | 0.92381 | 7.9128 | 61.03 | -0.2583 | -0.0765 | 0.1818 | 1,141.4183 | 0.079032 | -502.057649 | -502.050232 | -502.049288 | -502.090313 | 26.591 | NC1=NC(=NN1)N(=O)=O | Nc1nc([N+](=O)[O-])n[nH]1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 129.079 | 27.4495 | -0.7049 | 5 | 2 |
128,461 | 3.63158 | 1.08179 | 0.8723 | 3.6361 | 78.21 | -0.2298 | 0.0287 | 0.2586 | 1,339.6047 | 0.160108 | -419.221374 | -419.212297 | -419.211353 | -419.256138 | 32.73 | COC(C)C1=CC=NN1 | COC(C)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 126.159 | 34.0117 | 1.1171 | 2 | 1 |
20,577 | 4.63883 | 1.50306 | 1.25304 | 2.8836 | 58.63 | -0.2838 | -0.0511 | 0.2327 | 937.4509 | 0.106514 | -415.816014 | -415.808534 | -415.807589 | -415.848464 | 26.543 | CC(O)C1=NON=C1 | CC(O)c1cnon1 | false | CC(C)C1CCCC1 | c1cnon1 | 114.104 | 24.9318 | 0.1229 | 4 | 1 |
126,778 | 2.58087 | 1.32588 | 0.93416 | 2.9103 | 75.83 | -0.1993 | 0.0403 | 0.2396 | 1,256.99 | 0.148733 | -435.291454 | -435.282325 | -435.281381 | -435.325575 | 33.846 | CCN1N=C(O)C=C1N | CCn1nc(O)cc1N | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 127.147 | 33.9782 | 0.1908 | 4 | 2 |
20,624 | 3.57711 | 1.97268 | 1.28161 | 3.918 | 66.88 | -0.2581 | -0.0627 | 0.1954 | 875.3237 | 0.082222 | -377.474712 | -377.467515 | -377.466571 | -377.506382 | 25.673 | CC1=C(ON=N1)C#C | C#Cc1onnc1C | false | CCC1CCCC1C | c1conn1 | 108.1 | 26.97 | 0.35932 | 3 | 0 |
65,450 | 3.04597 | 0.96041 | 0.86486 | 5.2887 | 73.72 | -0.254 | 0.0074 | 0.2613 | 1,343.3951 | 0.12448 | -434.081954 | -434.072957 | -434.072013 | -434.116445 | 32.45 | NC1(CC1NC=O)C#N | N#CC1(N)CC1NC=O | false | CCCC1CC1(C)CC | C1CC1 | 125.131 | 30.1361 | -1.27422 | 3 | 2 |
87,610 | 2.68237 | 1.50172 | 1.12133 | 2.2189 | 79.67 | -0.2399 | -0.0267 | 0.2132 | 1,123.2822 | 0.14779 | -401.963116 | -401.954878 | -401.953934 | -401.995907 | 31.385 | CC1NC11C=CCC1=O | CC1NC12C=CCC2=O | false | CC1CCCC12CC2C | O=C1CC=CC12CN2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
117,839 | 2.29868 | 0.93028 | 0.82688 | 1.3054 | 92.38 | -0.2636 | 0.0689 | 0.3325 | 1,632.9214 | 0.249532 | -390.700018 | -390.687864 | -390.68692 | -390.737612 | 44.407 | CCCC(C)(CC)CO | CCCC(C)(CC)CO | true | CCCC(C)(CC)CC | 130.231 | 40.3918 | 2.1951 | 1 | 1 | |
70,005 | 3.05819 | 1.74223 | 1.61571 | 2.4375 | 65.5 | -0.257 | 0.0713 | 0.3284 | 888.1676 | 0.137737 | -458.931461 | -458.924797 | -458.923853 | -458.962069 | 27.96 | OC12CC1C1OCC2O1 | OC12CC1C1OCC2O1 | true | CC12CC1C1CCC2C1 | C1OC2OC1C1CC21 | 128.127 | 27.6698 | -0.5075 | 3 | 1 |
8,913 | 3.48431 | 1.23995 | 0.9818 | 3.4102 | 72 | -0.2979 | 0.0123 | 0.3101 | 1,206.5033 | 0.163438 | -365.081029 | -365.071291 | -365.070347 | -365.115648 | 34.589 | CCC(C)C(O)C#N | CCC(C)C(O)C#N | true | CCC(C)C(C)CC | 113.16 | 31.0748 | 0.91698 | 2 | 1 | |
13,649 | 5.82981 | 0.91972 | 0.8378 | 4.6633 | 73.89 | -0.2824 | -0.0581 | 0.2244 | 1,289.4624 | 0.094169 | -361.428584 | -361.420699 | -361.419755 | -361.461447 | 27.371 | CC1OC1C#CC#N | CC1OC1C#CC#N | true | CCCCC1CC1C | C1CO1 | 107.112 | 27.724 | 0.30068 | 2 | 0 |
9,111 | 5.03576 | 0.98382 | 0.82723 | 0.8562 | 68.13 | -0.2611 | -0.0942 | 0.1668 | 1,314.2675 | 0.105622 | -415.896311 | -415.887934 | -415.88699 | -415.929732 | 28.403 | CN=CNC(=O)C=O | CN=CNC(=O)C=O | true | CCCCC(C)CC | 114.104 | 28.6227 | -1.0404 | 3 | 1 | |
53,019 | 4.68887 | 0.95286 | 0.90545 | 1.6313 | 86.74 | -0.2386 | 0.0251 | 0.2637 | 1,358.0922 | 0.1478 | -364.733726 | -364.725452 | -364.724508 | -364.768305 | 30.711 | CC#CC12CC3C(C1)N23 | CC#CC12CC3C(C1)N32 | false | CCCC12CC3C(C1)C32 | C1C2CC3C1N23 | 119.167 | 34.83 | 0.6087 | 1 | 0 |
5,809 | 3.06892 | 1.22562 | 1.12079 | 1.3192 | 81.48 | -0.2582 | 0.0656 | 0.3238 | 1,245.4645 | 0.220301 | -351.42026 | -351.409639 | -351.408695 | -351.455149 | 40.087 | CC(O)CC(C)(C)C | CC(O)CC(C)(C)C | true | CC(C)CC(C)(C)C | 116.204 | 35.7528 | 1.8034 | 1 | 1 | |
79,235 | 2.13729 | 1.71791 | 1.61139 | 2.0375 | 74.96 | -0.2418 | 0.0617 | 0.3035 | 995.075 | 0.158824 | -422.979312 | -422.971026 | -422.970082 | -423.0115 | 33.067 | CC12C3CC1(O)C(O)C23 | CC12C3CC1(O)C(O)C32 | false | CC1C2C3CC1(C)C32C | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
68,273 | 2.41691 | 1.5208 | 1.44123 | 3.9206 | 73.24 | -0.2648 | 0.0266 | 0.2913 | 1,007.2969 | 0.13648 | -417.963199 | -417.954936 | -417.953992 | -417.995544 | 32.222 | NC1(C#N)C2CC1(O)C2 | N#CC1(N)C2CC1(O)C2 | false | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 124.143 | 30.2052 | -0.63782 | 3 | 2 |
126,268 | 2.57535 | 1.30664 | 0.92092 | 3.181 | 73.1 | -0.2302 | -0.0338 | 0.1964 | 1,278.9299 | 0.134481 | -455.120264 | -455.111153 | -455.110209 | -455.155392 | 31.596 | CCC1=C(OC)N=NO1 | CCc1onnc1OC | false | CCC1CCCC1CC | c1conn1 | 128.131 | 30.228 | 0.6406 | 4 | 0 |
126,425 | 2.92956 | 1.26235 | 0.94568 | 2.0113 | 75.59 | -0.1975 | 0.0378 | 0.2353 | 1,253.3039 | 0.148109 | -435.283289 | -435.273623 | -435.272679 | -435.317837 | 34.919 | CCC1=NNC(N)=C1O | CCc1n[nH]c(N)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.147 | 34.0429 | 0.2599 | 3 | 3 |
35,414 | 3.13394 | 1.72202 | 1.41543 | 5.8316 | 64.45 | -0.2761 | -0.0035 | 0.2725 | 897.793 | 0.10111 | -436.609162 | -436.60246 | -436.601515 | -436.640408 | 25.767 | N#CC1OC2C3OC3C12 | N#CC1OC2C3OC3C12 | true | CCC1CC2C3CC3C12 | C1OC2C1C1OC21 | 123.111 | 26.425 | -0.32542 | 3 | 0 |
85,834 | 2.02989 | 1.42973 | 1.30561 | 1.7063 | 84.09 | -0.2487 | 0.0323 | 0.281 | 1,175.6119 | 0.178956 | -387.053288 | -387.04309 | -387.042146 | -387.088015 | 38.299 | CC1OC(C)(C#C)C1C | C#CC1(C)OC(C)C1C | false | CCC1(C)CC(C)C1C | C1COC1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
11,968 | 2.89022 | 1.9358 | 1.74717 | 1.6694 | 67.37 | -0.2496 | 0.0803 | 0.3299 | 873.1768 | 0.151351 | -384.907018 | -384.898721 | -384.897777 | -384.939408 | 30.955 | CC1(C)OCC11CO1 | CC1(C)OCC12CO2 | false | CC1(C)CCC12CC2 | C1OCC12CO2 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
74,492 | 2.81975 | 1.341 | 1.00607 | 2.1745 | 84.28 | -0.2221 | 0.0144 | 0.2366 | 1,229.1866 | 0.171972 | -403.131995 | -403.123605 | -403.122661 | -403.164775 | 32.592 | CC1=CC2(CN2)COC1 | CC1=CC2(CN2)COC1 | true | CC1CCCC2(CC2)C1 | C1=CC2(CN2)COC1 | 125.171 | 35.3097 | 0.3049 | 2 | 1 |
21,750 | 5.62813 | 2.42793 | 1.6962 | 2.1261 | 56.4 | -0.235 | -0.0235 | 0.2115 | 674.825 | 0.0759 | -393.590403 | -393.58536 | -393.584416 | -393.61948 | 19.445 | O1C=NN2C=CN=C12 | c1cn2ncoc2n1 | false | C1CC2CCCC2C1 | c1cn2ncoc2n1 | 109.088 | 25.253 | 0.3223 | 4 | 0 |
7,105 | 7.06993 | 0.86195 | 0.77931 | 4.4721 | 71.14 | -0.2504 | -0.0187 | 0.2317 | 1,446.0517 | 0.153432 | -381.163789 | -381.154674 | -381.153729 | -381.198356 | 31.732 | CCCC(=N)NC=O | CCCC(=N)NC=O | true | CCCC(C)CCC | 114.148 | 31.8344 | 0.50977 | 2 | 2 | |
21,434 | 7.16725 | 1.4419 | 1.2004 | 1.8842 | 53.81 | -0.2872 | -0.0964 | 0.1908 | 875.0226 | 0.048795 | -429.496954 | -429.490856 | -429.489912 | -429.527486 | 21.512 | N=C1ON=C(O1)C#N | N#Cc1noc(=N)o1 | false | CCC1CCC(C)C1 | N=c1ocno1 | 111.06 | 19.3387 | -0.38125 | 5 | 1 |
8,511 | 3.95376 | 2.12192 | 1.65053 | 3.277 | 57 | -0.2271 | 0.0608 | 0.2879 | 763.4052 | 0.105323 | -419.568356 | -419.56153 | -419.560586 | -419.59884 | 26.807 | OC12CC3(O)C1OC23 | OC12CC3(O)C1OC23 | true | CC12CC3(C)C1CC23 | C1C2C3OC2C13 | 114.1 | 23.1776 | -1.3667 | 3 | 2 |
54,819 | 2.96128 | 1.51865 | 1.40163 | 4.8965 | 68.23 | -0.2409 | 0.0062 | 0.2471 | 972.0415 | 0.125518 | -434.07189 | -434.063905 | -434.062961 | -434.105168 | 29.426 | NC(=O)C1C2CN=CN12 | NC(=O)C1C2CN=CN21 | false | CC(C)C1C2CCCC21 | C1=NCC2CN12 | 125.131 | 31.9684 | -1.4336 | 3 | 1 |
108,360 | 2.9205 | 1.54881 | 1.30492 | 2.8079 | 66.9 | -0.2478 | 0.0451 | 0.2929 | 1,002.5033 | 0.135585 | -458.878671 | -458.871104 | -458.87016 | -458.91086 | 29.342 | OCC12OCC1C1OC21 | OCC12OCC1C1OC12 | false | CCC12CCC1C1CC12 | C1OC2C1C1OC21 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
85,249 | 2.80044 | 1.50254 | 1.10609 | 2.5176 | 69.02 | -0.2471 | -0.0236 | 0.2235 | 1,076.0078 | 0.135298 | -458.974504 | -458.966286 | -458.965342 | -459.007042 | 31.91 | OC1CC(=O)C2(O)CC12 | O=C1CC(O)C2CC12O | false | CC1CC(C)C2(C)CC12 | O=C1CCC2CC12 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
77,364 | 3.02289 | 1.2749 | 0.95339 | 1.5437 | 61.76 | -0.2729 | -0.0456 | 0.2273 | 1,153.5827 | 0.111731 | -494.944069 | -494.935765 | -494.934821 | -494.97785 | 29.366 | OC1C(COC1=O)C=O | O=CC1COC(=O)C1O | false | CCC1CCC(C)C1C | O=C1CCCO1 | 130.099 | 26.5198 | -1.2808 | 4 | 1 |
99,787 | 2.00323 | 1.29019 | 0.95816 | 3.2005 | 74.97 | -0.2549 | 0.0693 | 0.3242 | 1,332.9725 | 0.179538 | -461.325497 | -461.315045 | -461.314101 | -461.361286 | 37.335 | COC(C(C)O)C1CO1 | COC(C(C)O)C1CO1 | true | CCC(C(C)C)C1CC1 | C1CO1 | 132.159 | 32.2178 | -0.219 | 3 | 1 |
75,457 | 2.0991 | 1.62662 | 1.37251 | 2.44 | 75.62 | -0.2273 | 0.008 | 0.2353 | 1,043.5857 | 0.135593 | -417.98878 | -417.979903 | -417.978959 | -418.021858 | 34.136 | NC1=NCCC1(O)C#C | C#CC1(O)CCN=C1N | false | CCC1(C)CCCC1C | C1=NCCC1 | 124.143 | 34.8892 | -0.8884 | 3 | 2 |
54,823 | 3.1642 | 1.85732 | 1.62773 | 3.1328 | 63.34 | -0.2435 | 0.011 | 0.2545 | 840.4666 | 0.117427 | -453.97025 | -453.964361 | -453.963417 | -454.000429 | 24.582 | [O-]C(=O)C1C2NC=[NH+]C12 | O=C([O-])C1C2NC=[NH+]C21 | false | CC(C)C1C2CCCC21 | C1=[NH+]C2CC2N1 | 126.115 | 26.2354 | -4.1846 | 3 | 2 |
90,146 | 3.59355 | 1.50854 | 1.31574 | 2.1294 | 72.04 | -0.2389 | -0.0045 | 0.2344 | 986.4478 | 0.136572 | -421.778583 | -421.771448 | -421.770504 | -421.809835 | 29.044 | OC1CC23OC12CC=C3 | OC1CC23C=CCC12O3 | false | CC1CC23CCCC12C3 | C1=CC23CCC2(C1)O3 | 124.139 | 30.9278 | 0.2187 | 2 | 1 |
18,343 | 3.19596 | 2.15541 | 1.4124 | 1.6541 | 75.95 | -0.2193 | 0.015 | 0.2342 | 911.2521 | 0.154362 | -347.782376 | -347.77499 | -347.774046 | -347.813875 | 28.106 | CC1=C2CCC2OC1 | CC1=C2CCC2OC1 | true | CC1CCC2CCC12 | C1=C2CCC2OC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
53,620 | 4.33209 | 0.70581 | 0.63186 | 1.5995 | 87.32 | -0.2393 | 0.0563 | 0.2956 | 1,804.9363 | 0.182083 | -387.075503 | -387.065326 | -387.064382 | -387.113923 | 34.831 | CC#CCC1CCOC1 | CC#CCC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
9,700 | 3.83537 | 1.57738 | 1.55916 | 1.151 | 71.27 | -0.2437 | 0.0246 | 0.2683 | 895.1237 | 0.129269 | -346.5761 | -346.568366 | -346.567422 | -346.60785 | 29.825 | OC1(CC=CC1)C#C | C#CC1(O)CC=CC1 | false | CCC1(C)CCCC1 | C1=CCCC1 | 108.14 | 32.1568 | 0.7007 | 1 | 1 |
63,738 | 3.18983 | 1.13556 | 1.11452 | 0.1087 | 92.78 | -0.2193 | 0.0275 | 0.2469 | 1,273.3324 | 0.205422 | -351.164797 | -351.155662 | -351.154718 | -351.19829 | 36.541 | CC1(C)CC2(CC2)C=C1 | CC1(C)C=CC2(CC2)C1 | false | CC1(C)CCC2(CC2)C1 | C1=CC2(CC1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
80,186 | 2.45098 | 1.63237 | 1.36349 | 4.6803 | 71.68 | -0.2352 | 0.0564 | 0.2916 | 1,031.4447 | 0.14793 | -439.119123 | -439.110574 | -439.109629 | -439.152524 | 31.225 | CC1C2OC(=O)N(C)C12 | CC1C2OC(=O)N(C)C12 | true | CC1CC2C(C)C2C1C | O=C1NC2CC2O1 | 127.143 | 30.984 | 0.4553 | 2 | 0 |
130,739 | 5.5196 | 1.37079 | 1.09808 | 2.7423 | 57.19 | -0.2413 | -0.0041 | 0.2372 | 964.5842 | 0.068611 | -488.706636 | -488.700579 | -488.699634 | -488.737236 | 22.906 | O=C1OC2=C(O1)C=NN2 | O=c1oc2cn[nH]c2o1 | false | CC1CC2CCCC2C1 | O=c1oc2cn[nH]c2o1 | 126.071 | 26.8957 | 0.1091 | 4 | 1 |
76,065 | 2.21759 | 1.41324 | 1.19475 | 3.3864 | 76.47 | -0.2393 | -0.0308 | 0.2085 | 1,134.4644 | 0.13265 | -421.798109 | -421.788802 | -421.787858 | -421.832331 | 34.334 | CC(=O)C1C(O)C1C#C | C#CC1C(O)C1C(C)=O | false | CCC1C(C)C1C(C)C | C1CC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
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