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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4,443 | 3.66246 | 1.81182 | 1.22448 | 4.2733 | 61 | -0.1741 | 0.0586 | 0.2326 | 919.4747 | 0.109297 | -412.086418 | -412.07857 | -412.077626 | -412.118111 | 29.287 | NC1=C(N)NC(=O)N1 | Nc1[nH]c(=O)[nH]c1N | false | CC1CC(C)C(C)C1 | O=c1[nH]cc[nH]1 | 114.108 | 30.2382 | -1.1326 | 3 | 4 |
33,296 | 5.96435 | 0.72599 | 0.69112 | 2.2642 | 96.89 | -0.2316 | -0.0196 | 0.212 | 1,607.2863 | 0.123576 | -363.516641 | -363.50835 | -363.507406 | -363.549829 | 31.436 | C#CC#CC12CCC1N2 | C#CC#CC12CCC1N2 | true | CCCCC12CCC1C2 | C1CC2NC12 | 117.151 | 35.4977 | 0.1274 | 1 | 1 |
26,082 | 3.28235 | 1.16352 | 1.01326 | 1.8773 | 83.92 | -0.2029 | 0.0339 | 0.2368 | 1,225.4609 | 0.147396 | -364.809151 | -364.800441 | -364.799497 | -364.843117 | 32.876 | CC(C#C)N1C=CC=C1 | C#CC(C)n1cccc1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 119.167 | 37.976 | 1.6823 | 1 | 0 |
327 | 5.48874 | 2.75881 | 1.95689 | 0.6022 | 56.95 | -0.2622 | 0.034 | 0.2962 | 627.8377 | 0.093567 | -232.02593 | -232.019028 | -232.018084 | -232.056008 | 24.829 | CC(C#C)C#C | C#CC(C)C#C | false | CCC(C)CC | 78.114 | 26.83 | 0.8889 | 0 | 0 | |
124,724 | 1.93861 | 1.23199 | 0.75979 | 3.5986 | 76.25 | -0.2619 | -0.1104 | 0.1515 | 1,451.535 | 0.118452 | -471.171898 | -471.160927 | -471.159983 | -471.208981 | 36.486 | CC([NH3+])C1=C([O-])N=NO1 | CC([NH3+])c1onnc1[O-] | false | CC(C)C1CCCC1C | c1conn1 | 129.119 | 25.0471 | -1.5539 | 4 | 1 |
88,017 | 2.7864 | 1.30974 | 1.11377 | 1.0854 | 79.46 | -0.2256 | 0.0663 | 0.2918 | 1,169.6537 | 0.170017 | -403.083769 | -403.074729 | -403.073785 | -403.118016 | 34.058 | OC1CC11CCC11CN1 | OC1CC12CCC21CN1 | false | CC1CC12CCC21CC1 | C1CC12CCC21CN1 | 125.171 | 33.0245 | -0.1268 | 2 | 2 |
57,463 | 2.98246 | 1.31373 | 1.15195 | 3.2002 | 74.68 | -0.2408 | 0.0323 | 0.2731 | 1,150.0878 | 0.169893 | -440.305195 | -440.295833 | -440.294889 | -440.339087 | 35.109 | CC(C)(O)C1CN=CO1 | CC(C)(O)C1CN=CO1 | true | CC(C)(C)C1CCCC1 | C1=NCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
6,440 | 3.88192 | 1.45763 | 1.28332 | 1.646 | 74.3 | -0.2501 | 0.0338 | 0.2839 | 1,026.6932 | 0.150968 | -347.763768 | -347.755039 | -347.754095 | -347.796806 | 32.654 | CC1CC(C)(O1)C#C | C#CC1(C)CC(C)O1 | false | CCC1(C)CC(C)C1 | C1COC1 | 110.156 | 32.402 | 1.1871 | 1 | 0 |
52,619 | 3.4946 | 0.77497 | 0.74157 | 0.8091 | 94.28 | -0.2436 | 0.0433 | 0.2869 | 1,654.2574 | 0.17785 | -349.909272 | -349.897818 | -349.896874 | -349.947148 | 40.773 | CC#CC(C)(C)CC#C | C#CCC(C)(C)C#CC | false | CCCC(C)(C)CCC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
31,997 | 2.8287 | 1.40643 | 1.01416 | 1.9609 | 88.29 | -0.1875 | 0.0541 | 0.2416 | 1,224.5964 | 0.172535 | -366.024372 | -366.015797 | -366.014853 | -366.058615 | 31.849 | CCC1=CC=C2CCN12 | CCc1ccc2n1CC2 | false | CCC1CCC2CCC12 | c1cc2n(c1)CC2 | 121.183 | 37.514 | 1.6066 | 1 | 0 |
39,016 | 3.00595 | 1.8584 | 1.36889 | 1.4828 | 76.38 | -0.2158 | 0.0241 | 0.2399 | 951.1623 | 0.15152 | -398.088952 | -398.082128 | -398.081184 | -398.11984 | 27.988 | C1C2CN=C3NCC3N12 | C1N=C2NCC2N2CC12 | false | C1CC2CC2C2CCC12 | C1N=C2NCC2N2CC12 | 123.159 | 34.5867 | -0.9455 | 3 | 1 |
106,783 | 2.27625 | 1.45933 | 1.1111 | 2.7616 | 71.53 | -0.2472 | 0.0578 | 0.305 | 1,146.5899 | 0.15795 | -460.117118 | -460.107921 | -460.106977 | -460.151 | 35.036 | OCC12CC1(O)CC2O | OCC12CC1(O)CC2O | true | CCC12CC1(C)CC2C | C1CC2CC12 | 130.143 | 29.7094 | -1.1355 | 3 | 3 |
17,948 | 3.1278 | 2.21199 | 2.04853 | 1.3291 | 70.02 | -0.236 | 0.076 | 0.3119 | 783.9764 | 0.156043 | -347.782091 | -347.775503 | -347.774559 | -347.812299 | 27.194 | OC12C3CC1CCC23 | OC12C3CCC1C2C3 | false | CC12C3CCC1C2C3 | C1CC2C3CC1C23 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
86,180 | 2.20742 | 1.26526 | 1.02064 | 0.1315 | 95.28 | -0.2907 | 0.075 | 0.3657 | 1,389.2072 | 0.251669 | -353.591062 | -353.580557 | -353.579613 | -353.625995 | 41.345 | CC1CC(C)C(C)(C)C1 | CC1CC(C)C(C)(C)C1 | true | CC1CC(C)C(C)(C)C1 | C1CCCC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
18,454 | 3.19053 | 1.87629 | 1.46929 | 3.7877 | 67.9 | -0.2439 | -0.0096 | 0.2343 | 909.5239 | 0.141863 | -363.848004 | -363.84036 | -363.839415 | -363.880282 | 28.459 | CCC1C2CC(=O)N12 | CCC1C2CC(=O)N12 | true | CCC1C2CC(C)C12 | O=C1CC2CN12 | 111.144 | 29.33 | 0.3795 | 1 | 0 |
54,724 | 2.97046 | 1.40459 | 1.37344 | 1.7514 | 74.81 | -0.2305 | -0.0202 | 0.2103 | 1,034.1189 | 0.14613 | -401.864062 | -401.855901 | -401.854957 | -401.896963 | 31.192 | CC(=O)C1C2C3CC3N12 | CC(=O)C1C2C3CC3N12 | true | CC(C)C1C2C3CC3C12 | C1C2C1N1CC21 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
53,699 | 5.76974 | 0.51678 | 0.48921 | 2.3244 | 86.62 | -0.2445 | 0.0374 | 0.2819 | 2,260.5208 | 0.168645 | -403.078049 | -403.067444 | -403.0665 | -403.116542 | 35.684 | CC#CCOCC1CN1 | CC#CCOCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 125.171 | 36.0597 | -0.0019 | 2 | 1 |
92,735 | 2.90965 | 1.23374 | 0.92172 | 2.6796 | 85.41 | -0.2331 | -0.0092 | 0.2238 | 1,323.3772 | 0.181884 | -387.142186 | -387.13287 | -387.131926 | -387.176232 | 35.066 | CC1CC=C(C)CC1=O | CC1=CCC(C)C(=O)C1 | false | CC1CCC(C)C(C)C1 | O=C1CC=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
60,190 | 2.87175 | 0.9342 | 0.85407 | 3.2011 | 82.47 | -0.2451 | 0.0258 | 0.2709 | 1,452.3245 | 0.16924 | -403.08993 | -403.080212 | -403.079268 | -403.124862 | 36.523 | CC(O)CC1NC1C#C | C#CC1NC1CC(C)O | false | CCC1CC1CC(C)C | C1CN1 | 125.171 | 35.8425 | -0.2691 | 2 | 2 |
34,270 | 3.767 | 1.53497 | 1.24359 | 0.9205 | 83.98 | -0.2174 | -0.0435 | 0.1739 | 990.9023 | 0.123438 | -363.450296 | -363.443077 | -363.442133 | -363.481503 | 29.259 | C#CC12CC=C3CN1C23 | C#CC12CC=C3CN1C32 | false | CCC12CCC3CC1C32 | C1=C2CN3C(C1)C23 | 117.151 | 34.758 | 0.3863 | 1 | 0 |
14,734 | 4.74716 | 0.75701 | 0.69675 | 2.9121 | 79.98 | -0.2413 | 0.0327 | 0.274 | 1,710.444 | 0.186649 | -366.265207 | -366.25513 | -366.254186 | -366.301282 | 34.96 | CCCOC=NCC | CCCOC=NCC | true | CCCCCCCC | 115.176 | 35.276 | 1.4612 | 2 | 0 | |
79,371 | 3.32923 | 1.36668 | 1.10543 | 2.1611 | 79.74 | -0.2345 | 0.0125 | 0.247 | 1,116.1638 | 0.133955 | -384.561883 | -384.554031 | -384.553087 | -384.594016 | 30.942 | CC1C2C3OC2(C#C)C13 | C#CC12OC3C1C(C)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3OC2C13 | 120.151 | 32.581 | 0.6529 | 1 | 0 |
49,517 | 3.72034 | 1.2865 | 1.16852 | 3.0894 | 71.72 | -0.2425 | -0.0253 | 0.2172 | 1,070.2916 | 0.136922 | -421.774417 | -421.767451 | -421.766507 | -421.806001 | 27.764 | O=CC1C2OC1C1CC21 | O=CC1C2OC1C1CC12 | false | CCC1C2CC1C1CC21 | C1C2OC1C1CC21 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
35,460 | 3.20649 | 1.44718 | 1.35897 | 0.7487 | 84.45 | -0.2346 | 0.0187 | 0.2533 | 1,028.7579 | 0.161588 | -348.7309 | -348.723607 | -348.722663 | -348.762338 | 30.343 | C#CC1CC2CC1C=C2 | C#CC1CC2C=CC1C2 | false | CCC1CC2CCC1C2 | C1=CC2CCC1C2 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
14,652 | 13.1281 | 0.59963 | 0.57997 | 2.8499 | 79.92 | -0.2466 | 0.0204 | 0.267 | 1,917.6031 | 0.138557 | -363.826904 | -363.816736 | -363.815792 | -363.865319 | 32.605 | CN=COCC#CC | CC#CCOC=NC | false | CCCCCCCC | 111.144 | 33.818 | 0.6844 | 2 | 0 | |
36,899 | 4.7361 | 0.8545 | 0.82124 | 1.0626 | 86.77 | -0.2289 | 0.0895 | 0.3184 | 1,492.674 | 0.195299 | -367.145655 | -367.137212 | -367.136268 | -367.179359 | 32.787 | C(C1CC2CC12)N1CC1 | C1C2CC2C1CN1CC1 | false | C1CC1CC1CC2CC12 | C1C2CC2C1CN1CC1 | 123.199 | 36.144 | 0.958 | 1 | 0 |
83,266 | 1.84972 | 1.81285 | 1.51086 | 0.7155 | 82.15 | -0.216 | 0.0834 | 0.2994 | 1,084.2966 | 0.193569 | -404.332032 | -404.322742 | -404.321798 | -404.365185 | 35.775 | CC1OCC2N(C)C12C | CC1OCC2N(C)C12C | true | CC1CCC2C(C)C12C | C1OCC2NC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
110,783 | 2.61997 | 1.54481 | 1.29565 | 4.1429 | 67.96 | -0.2536 | 0.0148 | 0.2684 | 1,033.8701 | 0.135977 | -458.976302 | -458.968344 | -458.9674 | -459.009195 | 29.562 | COC1C2CC(=O)OC12 | COC1C2CC(=O)OC21 | false | CCC1C2CC(C)CC12 | O=C1CC2CC2O1 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
68,345 | 2.98118 | 1.52708 | 1.19706 | 4.1138 | 77.02 | -0.2527 | -0.0543 | 0.1985 | 1,027.4301 | 0.125283 | -400.735269 | -400.727784 | -400.72684 | -400.767114 | 29.383 | OC12CC(C1)C=C2C#N | N#CC1=CC2CC1(O)C2 | false | CCC1CC2CC1(C)C2 | C1=CC2CC1C2 | 121.139 | 31.3698 | 0.59108 | 2 | 1 |
87,648 | 2.70146 | 1.29016 | 1.11146 | 3.1784 | 69.47 | -0.2621 | -0.0028 | 0.2593 | 1,154.1771 | 0.133908 | -458.965492 | -458.95658 | -458.955635 | -458.999215 | 32.475 | CC1CC11OC(=O)C1O | CC1CC12OC(=O)C2O | false | CC1CC2(CC2C)C1C | O=C1CC2(CC2)O1 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
66,454 | 2.97802 | 1.66281 | 1.49523 | 1.1805 | 78.43 | -0.2325 | 0.0774 | 0.3099 | 972.9245 | 0.159242 | -385.818435 | -385.810965 | -385.810021 | -385.849659 | 31.046 | CC12C3C4C1CC2C34O | CC12C3CC1C1(O)C3C21 | false | CC12C3CC1C1(C)C3C21 | C1C2C3C1C1C2C31 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
3,034 | 10.10145 | 1.08555 | 1.05366 | 4.2133 | 65.34 | -0.2929 | 0.0386 | 0.3316 | 1,090.2489 | 0.137117 | -288.648179 | -288.640754 | -288.639809 | -288.680231 | 26.378 | N#CCCC1CC1 | N#CCCC1CC1 | true | CCCCC1CC1 | C1CC1 | 95.145 | 27.571 | 1.70018 | 1 | 0 |
130,165 | 5.38644 | 0.87854 | 0.76524 | 1.9295 | 72.13 | -0.2087 | -0.0009 | 0.2077 | 1,408.0813 | 0.114032 | -450.13415 | -450.125763 | -450.124819 | -450.167704 | 30.478 | NC1=NNC(OC=N)=C1 | N=COc1cc(N)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.119 | 32.4118 | -0.02223 | 4 | 3 |
93,362 | 2.35992 | 1.77612 | 1.36414 | 4.67 | 74.79 | -0.2396 | 0.0449 | 0.2846 | 1,016.4052 | 0.161948 | -419.229462 | -419.22147 | -419.220526 | -419.261815 | 31.225 | CC1CNC(=O)N2CC12 | CC1CNC(=O)N2CC12 | true | CC1CCC(C)C2CC12 | O=C1NCCC2CN12 | 126.159 | 33.0567 | 0.0299 | 1 | 1 |
53,524 | 2.64032 | 0.82577 | 0.64965 | 2.4961 | 78.96 | -0.2549 | -0.0522 | 0.2027 | 1,681.2072 | 0.131085 | -421.819906 | -421.809276 | -421.808332 | -421.858413 | 34.714 | CC#CCC(C=O)C=O | CC#CCC(C=O)C=O | true | CCCCC(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
79,549 | 2.552 | 1.71704 | 1.22789 | 1.0767 | 83.02 | -0.2368 | 0.0354 | 0.2722 | 1,046.9148 | 0.146805 | -364.711839 | -364.703744 | -364.7028 | -364.744073 | 32.017 | CN1C2C3CC3(C#C)C12 | C#CC12CC1C1C2N1C | false | CCC12CC1C1C(C)C12 | C1C2C1C1NC21 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
131,727 | 4.54037 | 0.93707 | 0.78599 | 3.7962 | 73 | -0.2615 | -0.0426 | 0.2189 | 1,349.4375 | 0.102527 | -432.893817 | -432.885643 | -432.884698 | -432.927588 | 28.845 | OCC1=NNC(=C1)C#N | N#Cc1cc(CO)n[nH]1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 123.115 | 29.2255 | -0.22632 | 3 | 2 |
16,254 | 3.03236 | 2.07121 | 1.54219 | 1.2874 | 67.13 | -0.2464 | 0.0812 | 0.3276 | 876.2324 | 0.154783 | -384.923933 | -384.916471 | -384.915526 | -384.95587 | 28.774 | OC1COCC11CC1 | OC1COCC12CC2 | false | CC1CCCC12CC2 | C1CC2(CC2)CO1 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
3,213 | 3.61943 | 3.43351 | 2.08548 | 2.4229 | 46.88 | -0.2435 | -0.0401 | 0.2034 | 597.4201 | 0.076681 | -380.343633 | -380.337397 | -380.336452 | -380.373905 | 21.899 | OC1C2OC2C1=O | O=C1C(O)C2OC12 | false | CC1C(C)C2CC12 | O=C1CC2OC12 | 100.073 | 19.6748 | -1.3026 | 3 | 1 |
106,225 | 3.50509 | 1.41723 | 1.24611 | 1.9117 | 71.9 | -0.2277 | -0.005 | 0.2227 | 1,024.4555 | 0.136116 | -421.76676 | -421.759311 | -421.758367 | -421.798886 | 29.334 | OCC12C=CC3OC1C23 | OCC12C=CC3OC1C32 | false | CCC12CCC3CC1C32 | C1=CC2C3OC1C23 | 124.139 | 30.8098 | -0.0679 | 2 | 1 |
20,122 | 3.40142 | 1.51033 | 1.13872 | 0.8995 | 78.98 | -0.2296 | 0.0851 | 0.3146 | 1,108.337 | 0.188304 | -329.083666 | -329.075087 | -329.074143 | -329.116712 | 32.51 | CC(C1CC1)N1CC1 | CC(C1CC1)N1CC1 | true | CC(C1CC1)C1CC1 | C1CC1CN1CC1 | 111.188 | 33.759 | 1.1005 | 1 | 0 |
31,978 | 4.60644 | 0.90288 | 0.79693 | 2.7143 | 73.68 | -0.2017 | 0.0204 | 0.2221 | 1,434.9762 | 0.136384 | -455.169442 | -455.160266 | -455.159321 | -455.204044 | 32.235 | CNC1=NC=C(CO)O1 | CNc1ncc(CO)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 128.131 | 31.9725 | 0.2086 | 4 | 2 |
31,793 | 3.38656 | 1.28884 | 0.94467 | 1.6396 | 71.53 | -0.1793 | 0.0632 | 0.2425 | 1,208.4609 | 0.13552 | -455.170543 | -455.160973 | -455.160029 | -455.206007 | 32.959 | COC1=NC=C(O)N1C | COc1ncc(O)n1C | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 128.131 | 31.4248 | 0.1343 | 4 | 1 |
99,274 | 3.17638 | 0.77324 | 0.65329 | 3.6349 | 81.3 | -0.239 | 0.0411 | 0.2802 | 1,784.3371 | 0.191407 | -441.520758 | -441.509425 | -441.508481 | -441.558786 | 39.219 | CNC(=O)COC(C)C | CNC(=O)COC(C)C | true | CCC(C)CCC(C)C | 131.175 | 35.1547 | 0.1574 | 2 | 1 | |
32,090 | 3.00041 | 1.27091 | 0.95029 | 2.1773 | 77.75 | -0.251 | -0.0362 | 0.2147 | 1,235.017 | 0.138068 | -418.088125 | -418.080113 | -418.079169 | -418.121501 | 29.87 | CCC1=CC=NC(O)=N1 | CCc1ccnc(O)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 124.143 | 33.0748 | 0.7446 | 3 | 1 |
50,763 | 3.17273 | 1.05122 | 0.85873 | 2.2842 | 79.8 | -0.2441 | -0.0196 | 0.2246 | 1,361.4211 | 0.183506 | -424.239963 | -424.231099 | -424.230155 | -424.274089 | 33.046 | O=CC1CCCOCC1 | O=CC1CCCOCC1 | true | CCC1CCCCCC1 | C1CCCOCC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
21,914 | 3.61874 | 1.87164 | 1.23361 | 1.7746 | 54.61 | -0.2648 | -0.0656 | 0.1992 | 867.0789 | 0.072257 | -434.539298 | -434.53278 | -434.531835 | -434.570275 | 23.279 | OC1=NOC=C1C=O | O=Cc1conc1O | false | CCC1CCCC1C | c1cnoc1 | 113.072 | 23.5553 | 0.1927 | 4 | 1 |
111,359 | 2.01994 | 1.62989 | 1.08858 | 0.7632 | 87.61 | -0.2526 | 0.048 | 0.3006 | 1,203.8497 | 0.181651 | -349.896177 | -349.887027 | -349.886083 | -349.929894 | 35.298 | CCC1C2CC2C1C#C | C#CC1C(CC)C2CC12 | false | CCC1C(CC)C2CC12 | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
125,606 | 1.95236 | 1.8843 | 0.97042 | 2.2648 | 84.74 | -0.217 | 0.0067 | 0.2237 | 1,192.5416 | 0.135004 | -380.883994 | -380.874571 | -380.873627 | -380.918665 | 33.764 | CC1=NNC(C)=C1C#C | C#Cc1c(C)n[nH]c1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 120.155 | 35.9967 | 1.00784 | 1 | 1 |
59,870 | 3.05752 | 0.89023 | 0.8332 | 3.1131 | 76.06 | -0.2638 | 0.0067 | 0.2705 | 1,519.1164 | 0.178959 | -461.413518 | -461.402613 | -461.401669 | -461.45024 | 38.782 | CC(C)OC(=O)C(C)O | CC(C)OC(=O)C(C)O | true | CC(C)CC(C)C(C)C | 132.159 | 32.9088 | 0.3188 | 3 | 1 | |
51,855 | 3.59398 | 1.12029 | 0.88976 | 5.9472 | 62.9 | -0.2772 | -0.0196 | 0.2576 | 1,229.6558 | 0.112519 | -494.959766 | -494.951717 | -494.950773 | -494.993302 | 28.238 | O=COC1CCOC1=O | O=COC1CCOC1=O | true | CCCC1CCCC1C | O=C1CCCO1 | 130.099 | 26.513 | -0.5251 | 4 | 0 |
62,097 | 3.52134 | 0.78948 | 0.67962 | 4.6557 | 74.35 | -0.2366 | -0.0214 | 0.2152 | 1,617.5062 | 0.157523 | -456.387213 | -456.376661 | -456.375717 | -456.424513 | 36.028 | CN(CCC=O)C(N)=O | CN(CCC=O)C(N)=O | true | CCCCC(C)C(C)C | 130.147 | 32.8944 | -0.4141 | 2 | 1 | |
127,253 | 3.03992 | 1.29943 | 0.91676 | 3.0175 | 84.41 | -0.1961 | 0.0001 | 0.1962 | 1,234.4999 | 0.124308 | -396.914963 | -396.905947 | -396.905003 | -396.949049 | 32.882 | CN1C=C(N)C(=N1)C#C | C#Cc1nn(C)cc1N | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 121.143 | 35.5554 | -0.0164 | 3 | 1 |
12,290 | 3.93874 | 1.31383 | 1.11865 | 1.8138 | 63.8 | -0.2482 | 0.0569 | 0.3051 | 1,074.2267 | 0.152744 | -422.050108 | -422.041226 | -422.040282 | -422.08376 | 32.215 | OCC1CC(O)C1O | OCC1CC(O)C1O | true | CCC1CC(C)C1C | C1CCC1 | 118.132 | 27.2064 | -1.2796 | 3 | 3 |
22,396 | 6.60071 | 0.72899 | 0.67231 | 0.8668 | 79.94 | -0.2283 | 0.0002 | 0.2285 | 1,594.4179 | 0.133239 | -417.891418 | -417.882228 | -417.881284 | -417.925867 | 33.507 | ON=C1CN(CC#C)C1 | C#CCN1CC(=NO)C1 | false | CCCC1CC(CC)C1 | N=C1CNC1 | 124.143 | 34.4945 | -0.2346 | 3 | 1 |
114,630 | 1.8755 | 1.72969 | 1.07309 | 2.195 | 79.11 | -0.2379 | 0.0685 | 0.3063 | 1,198.9459 | 0.181343 | -424.177714 | -424.168226 | -424.167282 | -424.211943 | 35.404 | COC12CC1CC2CO | COC12CC1CC2CO | true | CCC1CC2CC12CC | C1CC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
51,579 | 2.39327 | 1.16162 | 0.85291 | 3.9048 | 77.08 | -0.2605 | 0.0045 | 0.265 | 1,362.7591 | 0.157963 | -423.014788 | -423.005758 | -423.004814 | -423.049815 | 32.677 | O=COC1CC1C1CC1 | O=COC1CC1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1C1CC1 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
80,396 | 2.82245 | 1.30419 | 1.18937 | 1.3119 | 84.24 | -0.2473 | 0.0682 | 0.3155 | 1,187.6255 | 0.20606 | -388.293292 | -388.284204 | -388.28326 | -388.326474 | 36.513 | CC1(C)CC2C(O)C2C1 | CC1(C)CC2C(O)C2C1 | true | CC1C2CC(C)(C)CC12 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
103,310 | 2.44041 | 1.55496 | 1.13845 | 2.4155 | 75.56 | -0.2439 | 0.0081 | 0.252 | 1,110.9288 | 0.158298 | -422.983215 | -422.974496 | -422.973551 | -423.016376 | 33.448 | CC1(CO)C2CC1C2=O | CC1(CO)C2CC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1C2 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
75,354 | 2.87867 | 1.7382 | 1.33268 | 1.5686 | 80.32 | -0.2141 | 0.0268 | 0.2409 | 1,013.3805 | 0.160903 | -385.868388 | -385.86115 | -385.860206 | -385.89971 | 29.601 | CC1=CCC2OC3C2C13 | CC1=CCC2OC3C1C23 | false | CC1CCC2CC3C1C23 | C1=CC2C3OC(C1)C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
72,340 | 2.39639 | 2.26504 | 1.65064 | 2.92 | 66.79 | -0.2507 | 0.02 | 0.2707 | 864.589 | 0.124755 | -437.856527 | -437.849615 | -437.848671 | -437.887501 | 27.449 | CC12OC=NC1C1OC21 | CC12OC=NC1C1OC12 | false | CC12CCCC1C1CC12 | C1=NC2C(O1)C1OC21 | 125.127 | 30.431 | -0.0468 | 3 | 0 |
52,189 | 3.7308 | 0.8148 | 0.77885 | 3.4665 | 77.79 | -0.2505 | 0.0189 | 0.2693 | 1,487.1778 | 0.134672 | -417.934 | -417.924744 | -417.9238 | -417.969241 | 32.993 | N=COCC1NC1C#C | C#CC1NC1COC=N | false | CCCCC1CC1CC | C1CN1 | 124.143 | 34.2804 | -0.41633 | 3 | 2 |
25,298 | 4.5469 | 1.09167 | 0.88031 | 5.4165 | 71.52 | -0.2476 | -0.1017 | 0.1459 | 1,202.2971 | 0.09011 | -452.799239 | -452.791706 | -452.790762 | -452.832151 | 26.483 | O=CC(=O)C1=NC=CN1 | O=CC(=O)c1ncc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 124.099 | 28.9822 | -0.2087 | 3 | 1 |
51,913 | 6.1281 | 0.52541 | 0.50474 | 2.8946 | 76.22 | -0.2417 | -0.026 | 0.2156 | 2,044.2157 | 0.121853 | -434.078017 | -434.068049 | -434.067104 | -434.115511 | 32.904 | O=CCN=CNCC#N | N#CCNC=NCC=O | false | CCCCCCCCC | 125.131 | 33.0387 | -0.67322 | 3 | 1 | |
36,745 | 6.66274 | 0.6225 | 0.58419 | 6.3108 | 77.57 | -0.2664 | 0.0096 | 0.276 | 1,820.8028 | 0.135895 | -418.018295 | -418.009322 | -418.008378 | -418.054005 | 30.946 | N#CCCN=C1CCO1 | N#CCCN=C1CCO1 | true | CCCCCC1CCC1 | N=C1CCO1 | 124.143 | 33.101 | 0.71888 | 3 | 0 |
121,961 | 5.99291 | 0.52888 | 0.50643 | 5.0523 | 84.27 | -0.2845 | 0.03 | 0.3144 | 2,186.0697 | 0.192081 | -404.373708 | -404.362649 | -404.361705 | -404.41096 | 38.805 | CCCCC(O)CC#N | CCCCC(O)CC#N | true | CCCCC(C)CCC | 127.187 | 35.7618 | 1.45118 | 2 | 1 | |
7,688 | 3.39643 | 1.70598 | 1.51106 | 1.4099 | 75.22 | -0.2469 | 0.0728 | 0.3197 | 950.7577 | 0.176378 | -348.977427 | -348.969075 | -348.968131 | -349.009348 | 32.7 | CC1(C)C2CC(O)C12 | CC1(C)C2CC(O)C21 | false | CC1CC2C1C2(C)C | C1CC2CC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
54,807 | 2.57762 | 1.66791 | 1.14482 | 2.4506 | 62.07 | -0.249 | -0.0463 | 0.2027 | 1,012.8973 | 0.099771 | -473.821845 | -473.813909 | -473.812965 | -473.854923 | 29.011 | NC(=O)C1C2OC2C1=O | NC(=O)C1C(=O)C2OC21 | false | CC(C)C1C(C)C2CC21 | O=C1CC2OC12 | 127.099 | 26.3524 | -1.562 | 3 | 1 |
80,467 | 2.52605 | 1.57193 | 1.32995 | 3.6817 | 76.34 | -0.2334 | 0.017 | 0.2504 | 1,056.6395 | 0.16017 | -419.217525 | -419.2089 | -419.207955 | -419.250674 | 31.947 | CN1C2CN(C)C(=O)C12 | CN1CC2C(C1=O)N2C | false | CC1CC2C(C)C2C1C | O=C1NCC2NC12 | 126.159 | 32.976 | -0.859 | 2 | 0 |
31,964 | 4.48132 | 0.88561 | 0.77819 | 1.907 | 75.68 | -0.2304 | 0.0047 | 0.2351 | 1,479.0187 | 0.147635 | -439.122449 | -439.113327 | -439.112383 | -439.157503 | 32.289 | CCC1=NC=C(CO)O1 | CCc1ncc(CO)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 127.143 | 31.8038 | 0.7293 | 3 | 1 |
57,305 | 2.89715 | 1.10581 | 1.03322 | 3.5578 | 72.71 | -0.247 | -0.0325 | 0.2145 | 1,264.1005 | 0.155022 | -460.15327 | -460.143067 | -460.142123 | -460.189316 | 36.61 | CC(C)(O)C(=O)C1CO1 | CC(C)(O)C(=O)C1CO1 | true | CC(C1CC1)C(C)(C)C | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
71,666 | 2.69002 | 2.08947 | 1.81159 | 1.551 | 80.64 | -0.2308 | 0.0964 | 0.3272 | 888.599 | 0.174343 | -365.998052 | -365.991459 | -365.990514 | -366.028461 | 28.543 | CC12CC3C4C(CC13)N24 | CC12CC3C4C(CC31)N42 | false | CC12CC3C4C(CC31)C42 | C1C2C3CC4C2N4C13 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
111,539 | 2.56151 | 1.44897 | 1.11466 | 1.7337 | 81.53 | -0.2389 | 0.0643 | 0.3032 | 1,168.4294 | 0.182891 | -387.036874 | -387.02829 | -387.027346 | -387.070007 | 33.559 | CC12C3CC(C13)C2CO | CC12C(CO)C3CC1C32 | false | CCC1C2CC3C2C13C | C1C2CC3C1C23 | 124.183 | 33.7698 | 0.8807 | 1 | 1 |
8,697 | 2.4553 | 1.74631 | 1.39207 | 1.3297 | 62.29 | -0.2514 | 0.0246 | 0.2759 | 954.5765 | 0.127527 | -420.824845 | -420.815716 | -420.814772 | -420.858162 | 33.624 | OCC(O)(CO)C#C | C#CC(O)(CO)CO | false | CCC(C)(CC)CC | 116.116 | 27.9544 | -1.6647 | 3 | 3 | |
106,448 | 2.56757 | 1.19334 | 0.96848 | 3.0789 | 84.41 | -0.2414 | -0.024 | 0.2174 | 1,306.6879 | 0.181981 | -387.055278 | -387.046336 | -387.045392 | -387.089477 | 33.698 | CCC12CC(C1)C2C=O | CCC12CC(C1)C2C=O | true | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
116,112 | 2.47185 | 1.24922 | 0.87428 | 4.8151 | 76.46 | -0.2306 | 0.0368 | 0.2674 | 1,324.3649 | 0.172844 | -440.335319 | -440.32643 | -440.325485 | -440.369196 | 33.399 | OCC1CCCC(=O)N1 | O=C1CCCC(CO)N1 | false | CCC1CCCC(C)C1 | O=C1CCCCN1 | 129.159 | 32.8675 | -0.3526 | 2 | 2 |
36,297 | 3.40545 | 1.2223 | 1.13951 | 4.487 | 76.77 | -0.2328 | -0.0071 | 0.2257 | 1,108.943 | 0.137513 | -380.860363 | -380.852776 | -380.851831 | -380.89289 | 29.022 | N#CCC1C2C=CCN12 | N#CCC1C2C=CCN21 | false | CCCC1C2CCCC12 | C1=CC2CN2C1 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
62,117 | 3.48179 | 0.73409 | 0.63596 | 3.0673 | 80.42 | -0.2536 | -0.0254 | 0.2282 | 1,759.3852 | 0.178865 | -424.211688 | -424.201265 | -424.20032 | -424.24878 | 36.435 | CC(OCC=O)C1CC1 | CC(OCC=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
111,305 | 2.12647 | 1.53001 | 1.19109 | 2.237 | 77.86 | -0.2398 | 0.0688 | 0.3086 | 1,150.1221 | 0.180999 | -424.189478 | -424.18005 | -424.179106 | -424.223059 | 36.576 | CC1(O)C2CC2C1CO | CC1(O)C(CO)C2CC21 | false | CCC1C2CC2C1(C)C | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
133,531 | 1.8746 | 1.60222 | 1.04685 | 1.9175 | 54.16 | -0.2724 | -0.0537 | 0.2187 | 1,082.4517 | 0.070584 | -566.960683 | -566.951857 | -566.950913 | -566.995406 | 30.315 | FC(F)(F)C(C=O)C#C | C#CC(C=O)C(F)(F)F | false | CCC(CC)C(C)(C)C | 136.072 | 24.442 | 0.997 | 1 | 0 | |
23,765 | 3.32077 | 2.36446 | 1.38109 | 3.8306 | 62.24 | -0.2178 | -0.0487 | 0.169 | 799.7288 | 0.084458 | -422.64868 | -422.642516 | -422.641571 | -422.679067 | 23.483 | FC1=CC=COC1=N | N=c1occcc1F | false | CC1CCCCC1C | N=c1cccco1 | 113.091 | 24.5207 | 0.89817 | 2 | 1 |
15,283 | 5.04522 | 1.13903 | 1.00443 | 1.8876 | 70.2 | -0.263 | 0.0126 | 0.2756 | 1,124.7789 | 0.103791 | -345.307825 | -345.299623 | -345.298679 | -345.340899 | 29.67 | C#CCC1OC1C#C | C#CCC1OC1C#C | true | CCCC1CC1CC | C1CO1 | 106.124 | 30.944 | 0.4103 | 1 | 0 |
133,086 | 2.8616 | 1.40909 | 0.94982 | 1.702 | 68.5 | -0.2437 | -0.0461 | 0.1976 | 1,139.0954 | 0.101401 | -478.020693 | -478.013274 | -478.01233 | -478.052952 | 27.112 | COC1=CN=CC(F)=N1 | COc1cncc(F)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 128.106 | 28.542 | 0.6243 | 3 | 0 |
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 |
21,794 | 6.12344 | 1.17123 | 1.05928 | 1.7358 | 64.11 | -0.2403 | -0.0222 | 0.2181 | 1,056.0737 | 0.10843 | -378.748885 | -378.741668 | -378.740724 | -378.782135 | 25.131 | O=CCC1=CNN=C1 | O=CCc1cn[nH]c1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 110.116 | 28.3557 | 0.1511 | 2 | 1 |
9,640 | 4.00847 | 1.18902 | 1.08595 | 5.2512 | 73.38 | -0.2492 | 0.0306 | 0.2798 | 1,153.6325 | 0.153143 | -343.982509 | -343.973411 | -343.972467 | -344.016344 | 32.782 | CCC1CC1(N)C#N | CCC1CC1(N)C#N | true | CCC1CC1(C)CC | C1CC1 | 110.16 | 30.9294 | 0.63738 | 2 | 1 |
41,668 | 2.73975 | 2.00206 | 1.57689 | 1.5642 | 78.01 | -0.23 | 0.0086 | 0.2386 | 912.2292 | 0.163151 | -385.884215 | -385.877623 | -385.876679 | -385.914838 | 27.889 | C1CC2C3C=CC(O1)C23 | C1=CC2C3CCOC1C23 | false | C1CC2CCC3C(C1)C23 | C1=CC2C3CCOC1C23 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
67,564 | 2.82488 | 1.98702 | 1.47038 | 1.5072 | 81.82 | -0.2256 | 0.0879 | 0.3135 | 952.6023 | 0.173499 | -365.939567 | -365.932696 | -365.931752 | -365.970243 | 29.549 | CC12C3NC3C3C1CC23 | CC12C3CC1C3C1NC12 | false | CC12C3CC3C3C1CC32 | C1C2C3C1C2C1NC13 | 121.183 | 33.9057 | 0.6126 | 1 | 1 |
107,578 | 2.66023 | 1.55476 | 1.13647 | 4.2192 | 75.01 | -0.2597 | 0.0123 | 0.2719 | 1,117.5198 | 0.160099 | -423.069499 | -423.061158 | -423.060213 | -423.102452 | 31.603 | CCC12CC1COC2=O | CCC12CC1COC2=O | true | CCC12CC1CCC2C | O=C1OCC2CC12 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
108,506 | 2.79688 | 1.42463 | 1.19571 | 0.9046 | 77.26 | -0.246 | 0.0755 | 0.3215 | 1,138.1649 | 0.183276 | -424.223991 | -424.215507 | -424.214563 | -424.257048 | 32.657 | CCC12CCOC1CO2 | CCC12CCOC1CO2 | true | CCC12CCCC1CC2 | C1CC2OCC2O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
78,388 | 2.87666 | 1.43853 | 1.13368 | 1.5997 | 83.31 | -0.2037 | 0.0631 | 0.2668 | 1,154.3081 | 0.181144 | -386.998088 | -386.989166 | -386.988222 | -387.031037 | 35.516 | CC1(C)C2C3C(O)C3C12 | CC1(C)C2C3C(O)C3C21 | false | CC1C2C1C1C2C1(C)C | C1C2C1C1CC21 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
122,167 | 3.02394 | 0.79118 | 0.71408 | 0.9143 | 91.24 | -0.2478 | 0.0851 | 0.3329 | 1,762.6765 | 0.226313 | -389.481994 | -389.47073 | -389.469786 | -389.518801 | 40.806 | CCOCC1(C)CC1C | CCOCC1(C)CC1C | true | CCCCC1(C)CC1C | C1CC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
61,738 | 3.79853 | 0.82194 | 0.72337 | 3.6685 | 76.96 | -0.2555 | -0.0685 | 0.187 | 1,511.2374 | 0.131144 | -421.815354 | -421.805131 | -421.804187 | -421.852164 | 34.993 | CC(CC=O)C(=O)C#C | C#CC(=O)C(C)CC=O | false | CCCC(C)C(C)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
83,248 | 1.91109 | 1.78428 | 1.62769 | 2.0896 | 69.93 | -0.2445 | 0.0726 | 0.3171 | 1,001.6103 | 0.159514 | -460.142784 | -460.13444 | -460.133496 | -460.175263 | 32.788 | CC12C(O)C1OCC2O | CC12C(O)COC1C2O | false | CC1CCC2C(C)C12C | C1CC2CC2O1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
102,261 | 2.25013 | 1.1411 | 0.78407 | 5.3345 | 75.32 | -0.2414 | 0.0056 | 0.247 | 1,409.553 | 0.145748 | -439.084926 | -439.074842 | -439.073897 | -439.121096 | 36.276 | NC(=O)CC(CO)C#C | C#CC(CO)CC(N)=O | false | CCC(CC)CC(C)C | 127.143 | 33.2202 | -0.8965 | 2 | 2 | |
86,657 | 2.28486 | 1.35079 | 1.03318 | 1.8757 | 78.67 | -0.2454 | -0.0355 | 0.2099 | 1,214.0436 | 0.15772 | -423.051548 | -423.042194 | -423.041249 | -423.086263 | 34.035 | CC1=CC(O)CC1C=O | CC1=CC(O)CC1C=O | true | CCC1CC(C)CC1C | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
80,164 | 2.55591 | 1.61981 | 1.3295 | 5.7114 | 63.24 | -0.2428 | -0.0712 | 0.1716 | 964.6361 | 0.101082 | -473.843476 | -473.835914 | -473.83497 | -473.875694 | 28.521 | OC1C2NC(=O)C(=O)C12 | O=C1NC2C(O)C2C1=O | false | CC1CC2C(C)C2C1C | O=C1NC2CC2C1=O | 127.099 | 26.4345 | -1.9554 | 3 | 2 |
60,330 | 3.14684 | 0.81998 | 0.68876 | 1.9463 | 74.05 | -0.2646 | -0.0838 | 0.1808 | 1,645.9667 | 0.155591 | -460.203377 | -460.192929 | -460.191985 | -460.240367 | 35.734 | CC(C)COC(=O)C=O | CC(C)COC(=O)C=O | true | CCC(C)CCC(C)C | 130.143 | 31.861 | 0.3845 | 3 | 0 | |
79,195 | 2.2946 | 1.91488 | 1.38855 | 1.2702 | 82.05 | -0.2345 | 0.0778 | 0.3124 | 1,026.5699 | 0.184247 | -387.044567 | -387.03671 | -387.035766 | -387.076258 | 32.47 | CC12C(O)C1C1CC2C1 | CC12C3CC(C3)C1C2O | false | CC1C2C3CC(C3)C12C | C1C2CC1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
22,849 | 3.06276 | 1.16111 | 0.91701 | 0.8884 | 78.79 | -0.2405 | 0.0128 | 0.2533 | 1,286.1898 | 0.172152 | -440.250141 | -440.241505 | -440.240561 | -440.283499 | 33.141 | ON=C1CCCOCC1 | ON=C1CCCOCC1 | true | CCC1CCCCCC1 | N=C1CCCOCC1 | 129.159 | 33.8915 | 1.0171 | 3 | 1 |
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