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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
65,007 | 1.99484 | 1.50503 | 1.0962 | 2.1312 | 74.18 | -0.2826 | 0.0087 | 0.2914 | 1,148.5616 | 0.121113 | -400.701592 | -400.692273 | -400.691329 | -400.735933 | 33.609 | CC1(CO1)C(C#C)C#N | C#CC(C#N)C1(C)CO1 | false | CCC(CC)C1(C)CC1 | C1CO1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
94,481 | 3.04364 | 1.08353 | 0.94942 | 2.0783 | 76.27 | -0.2375 | 0.0191 | 0.2565 | 1,273.2325 | 0.134297 | -417.948962 | -417.939534 | -417.93859 | -417.983869 | 33.761 | OC1CNC1=NCC#C | C#CCN=C1NCC1O | false | CCCCC1CCC1C | N=C1CCN1 | 124.143 | 35.1445 | -1.0178 | 2 | 2 |
47,872 | 2.33966 | 1.83284 | 1.20154 | 4.6288 | 67.07 | -0.2553 | -0.0616 | 0.1937 | 1,019.033 | 0.12505 | -475.029483 | -475.021532 | -475.020588 | -475.062709 | 29.023 | N=C1OCOCCC1=O | N=C1OCOCCC1=O | true | CC1CCCCCC1C | N=C1OCOCCC1=O | 129.115 | 29.2547 | -0.07283 | 4 | 1 |
20,157 | 3.6632 | 3.1159 | 2.79798 | 0.391 | 61.1 | -0.2386 | 0.0852 | 0.3238 | 601.7996 | 0.123045 | -362.620192 | -362.615522 | -362.614578 | -362.648641 | 20.595 | C1C2C3OC1C1C3N21 | C1C2OC3C1N1C2C31 | false | C1C2CC3C1C1C2C31 | C1C2OC3C1N1C2C31 | 109.128 | 26.481 | -0.4075 | 2 | 0 |
96,119 | 2.13859 | 1.7668 | 1.21019 | 2.0415 | 77.9 | -0.2375 | 0.0697 | 0.3072 | 1,108.7525 | 0.182567 | -424.216733 | -424.208007 | -424.207062 | -424.249497 | 34.602 | CC1CCOC2CC12O | CC1CCOC2CC12O | true | CC1CCCC2CC12C | C1COC2CC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
112,505 | 2.08672 | 1.2345 | 1.0966 | 1.018 | 84.07 | -0.2504 | 0.0478 | 0.2982 | 1,266.5807 | 0.180727 | -387.042262 | -387.032287 | -387.031343 | -387.076963 | 37.3 | CC1C(CO)CC1C#C | C#CC1CC(CO)C1C | false | CCC1CC(CC)C1C | C1CCC1 | 124.183 | 36.6798 | 0.8841 | 1 | 1 |
57,345 | 1.76092 | 1.64357 | 1.05033 | 2.9883 | 72.95 | -0.2699 | -0.0519 | 0.218 | 1,188.7606 | 0.143474 | -439.110675 | -439.100374 | -439.09943 | -439.146134 | 36.789 | CC(C)(O)C(C=O)C#N | CC(C)(O)C(C#N)C=O | false | CCC(CC)C(C)(C)C | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
115,371 | 3.42866 | 0.96722 | 0.86208 | 2.3995 | 80.71 | -0.2458 | 0.014 | 0.2599 | 1,396.5227 | 0.18332 | -424.234658 | -424.225415 | -424.224471 | -424.268657 | 35.128 | OCC1CCC(O)C=C1 | OCC1C=CC(O)CC1 | false | CCC1CCC(C)CC1 | C1=CCCCC1 | 128.171 | 34.9566 | 0.3058 | 2 | 2 |
45,132 | 2.61665 | 1.6288 | 1.16328 | 5.4788 | 80.44 | -0.2073 | -0.0256 | 0.1817 | 1,066.3183 | 0.150428 | -401.960561 | -401.952897 | -401.951953 | -401.992803 | 30.149 | O=C1CC2CC2NC=C1 | O=C1C=CNC2CC2C1 | false | CC1CCCC2CC2C1 | O=C1C=CNC2CC2C1 | 123.155 | 33.7947 | 0.451 | 2 | 1 |
91,964 | 2.49559 | 1.71843 | 1.42223 | 2.934 | 70.95 | -0.2447 | 0.0589 | 0.3036 | 981.2439 | 0.149259 | -439.045867 | -439.038476 | -439.037532 | -439.077445 | 29.921 | OC1CC2NC2C11CO1 | OC1CC2NC2C12CO2 | false | CC1CC2CC2C12CC2 | C1CC2(CO2)C2NC12 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
106,054 | 2.70415 | 1.66184 | 1.32629 | 1.1529 | 66.7 | -0.2216 | 0.0703 | 0.2919 | 994.8773 | 0.135002 | -458.873876 | -458.865995 | -458.865051 | -458.906361 | 30.182 | COC12C3OC(C13)C2O | COC12C(O)C3OC1C32 | false | CCC12C(C)C3CC1C32 | C1C2OC3C1C23 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
75,974 | 2.15347 | 1.96876 | 1.06755 | 1.2049 | 66.79 | -0.2636 | -0.0321 | 0.2314 | 1,069.7354 | 0.124756 | -475.086741 | -475.07841 | -475.077466 | -475.120394 | 29.689 | CN1C(=O)COCC1=O | CN1C(=O)COCC1=O | true | CC1CCCC(C)C1C | O=C1COCC(=O)N1 | 129.115 | 28.596 | -0.9984 | 3 | 0 |
86,402 | 2.74485 | 1.32111 | 1.01438 | 2.1889 | 78.01 | -0.2549 | 0.0697 | 0.3246 | 1,236.5837 | 0.182701 | -424.225942 | -424.217206 | -424.216262 | -424.259299 | 34.263 | CC1CC(O)C2(CO2)C1 | CC1CC(O)C2(CO2)C1 | true | CC1CC(C)C2(CC2)C1 | C1CCC2(C1)CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
110,172 | 2.5661 | 1.24172 | 0.91349 | 3.3848 | 68.96 | -0.258 | -0.008 | 0.2499 | 1,248.3203 | 0.109818 | -457.729929 | -457.721 | -457.720056 | -457.764269 | 31.288 | COC1C(OC1=O)C#C | C#CC1OC(=O)C1OC | false | CCC1CC(C)C1CC | O=C1CCO1 | 126.111 | 29.51 | -0.44 | 3 | 0 |
43,825 | 3.03577 | 1.47331 | 1.16689 | 3.0832 | 72.35 | -0.2411 | -0.0297 | 0.2114 | 1,060.7368 | 0.136078 | -421.819026 | -421.811616 | -421.810672 | -421.851009 | 29.143 | O=C1CC2(CC2)C2OC12 | O=C1CC2(CC2)C2OC12 | true | CC1CC2(CC2)C2CC12 | O=C1CC2(CC2)C2OC12 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
13,592 | 4.36448 | 1.196 | 1.10136 | 4.0655 | 66.64 | -0.2588 | -0.0314 | 0.2274 | 1,118.3169 | 0.140815 | -400.986182 | -400.977665 | -400.976721 | -401.019562 | 30.698 | CC1NC1C(=O)CO | CC1NC1C(=O)CO | true | CCC(C)C1CC1C | C1CN1 | 115.132 | 28.4785 | -1.0919 | 3 | 2 |
107,796 | 2.53714 | 1.63323 | 1.29537 | 1.4907 | 81.1 | -0.2263 | 0.0745 | 0.3008 | 1,089.0992 | 0.181667 | -387.03603 | -387.027423 | -387.026479 | -387.069014 | 33.706 | CCC12OC3C(C13)C2C | CCC12OC3C(C1C)C32 | false | CCC12CC3C(C1C)C32 | C1C2OC3C1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
92,129 | 2.53572 | 1.7888 | 1.27684 | 3.0855 | 74.74 | -0.2229 | 0.0521 | 0.275 | 1,021.0949 | 0.161193 | -419.124451 | -419.116965 | -419.116021 | -419.156266 | 30.296 | OC1CN2CC3(CN3)C12 | OC1CN2CC3(CN3)C12 | true | CC1CC2CC3(CC3)C12 | C1CN2CC3(CN3)C12 | 126.159 | 32.1015 | -1.6129 | 3 | 2 |
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 |
50,984 | 2.05365 | 1.31383 | 0.9216 | 6.2325 | 74.85 | -0.2766 | 0.0054 | 0.282 | 1,280.3686 | 0.134526 | -417.999433 | -417.990332 | -417.989388 | -418.0342 | 32.56 | N=COC1(CC#N)CC1 | N#CCC1(OC=N)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 124.143 | 32.0637 | 1.05635 | 3 | 1 |
75,819 | 2.47927 | 1.66379 | 1.2016 | 2.6591 | 74.85 | -0.2522 | -0.0297 | 0.2224 | 1,074.2342 | 0.158828 | -423.049424 | -423.040989 | -423.040045 | -423.082088 | 32.928 | CC12CC1CC(=O)C2O | CC12CC1CC(=O)C2O | true | CC1CC2CC2(C)C1C | O=C1CC2CC2C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
28,505 | 3.02652 | 1.41228 | 0.97452 | 1.8597 | 79.99 | -0.2304 | -0.0359 | 0.1945 | 1,183.6056 | 0.136212 | -418.084122 | -418.075709 | -418.074765 | -418.117064 | 31.5 | CC1=NC=C(O)N=C1C | Cc1ncc(O)nc1C | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 124.143 | 33.1708 | 0.79904 | 3 | 1 |
69,732 | 3.81668 | 1.57228 | 1.39199 | 2.1927 | 70.01 | -0.2368 | 0.0663 | 0.3031 | 948.0119 | 0.136051 | -421.736082 | -421.729367 | -421.728422 | -421.766858 | 27.706 | CC12OC1C1C3OC1C23 | CC12OC1C1C3OC1C32 | false | CC12CC1C1C3CC1C32 | O1C2C1C1C3OC1C23 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
12,258 | 3.40761 | 1.59797 | 1.23003 | 0.6288 | 58.55 | -0.2675 | 0.005 | 0.2725 | 962.6874 | 0.118012 | -436.91918 | -436.91098 | -436.910036 | -436.952299 | 28.975 | OCC1OC(=N)C1O | N=C1OC(CO)C1O | false | CCC1CC(C)C1C | N=C1CCO1 | 117.104 | 25.6923 | -1.28433 | 4 | 3 |
100,163 | 2.43411 | 0.92653 | 0.85082 | 2.651 | 89.25 | -0.2402 | -0.0248 | 0.2153 | 1,539.9079 | 0.178063 | -387.085543 | -387.074048 | -387.073104 | -387.123693 | 39.646 | CCC(C)(C=O)C#CC | CC#CC(C)(C=O)CC | false | CCCC(C)(CC)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
34,558 | 3.89792 | 1.32384 | 1.24221 | 1.669 | 75.44 | -0.2373 | -0.0378 | 0.1995 | 1,019.8909 | 0.11332 | -420.582755 | -420.575836 | -420.574892 | -420.614069 | 27.52 | C#CC1=CC2COC1O2 | C#CC1=CC2COC1O2 | true | CCC1CC2CCC1C2 | C1=CC2OCC1O2 | 122.123 | 31.529 | 0.3011 | 2 | 0 |
79,114 | 2.57684 | 2.04482 | 1.55585 | 4.552 | 63.47 | -0.2594 | 0.0066 | 0.266 | 867.2703 | 0.114016 | -457.764317 | -457.757629 | -457.756684 | -457.795326 | 26.588 | OC1C2C3OC(=O)C1C23 | O=C1OC2C3C(O)C1C23 | false | CC1CC2C3C(C)C1C23 | O=C1OC2C3CC1C32 | 126.111 | 26.3568 | -0.8515 | 3 | 1 |
71,187 | 2.66022 | 1.68996 | 1.37826 | 3.7674 | 68.41 | -0.2539 | 0.003 | 0.2568 | 946.3267 | 0.112749 | -416.744996 | -416.737597 | -416.736652 | -416.776812 | 28.376 | OC12CC3C1N3C2C#N | N#CC1N2C3CC1(O)C32 | false | CCC1C2C3CC1(C)C32 | C1C2CN3C1C23 | 122.127 | 28.3828 | -0.92022 | 3 | 1 |
75,242 | 3.59324 | 1.19377 | 1.04384 | 1.1916 | 85.14 | -0.2343 | 0.0291 | 0.2634 | 1,241.5023 | 0.182642 | -387.091213 | -387.082663 | -387.081719 | -387.124045 | 33.717 | CC1=CCC2(CC2)OC1 | CC1=CCC2(CC2)OC1 | true | CC1CCC2(CC1)CC2 | C1=CCC2(CC2)OC1 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
83,166 | 2.50655 | 1.56654 | 1.44353 | 2.8587 | 76.63 | -0.2285 | 0.0241 | 0.2526 | 1,023.5606 | 0.160745 | -419.188893 | -419.180623 | -419.179678 | -419.221775 | 31.394 | CC1C2COC(=N)CN12 | CC1C2COC(=N)CN12 | true | CC1CCC2C(C)C2C1 | N=C1CN2CC2CO1 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
24,305 | 2.93029 | 2.25929 | 1.46748 | 3.0971 | 76.94 | -0.2084 | -0.0213 | 0.187 | 880.4817 | 0.139843 | -380.824661 | -380.818314 | -380.81737 | -380.855244 | 25.894 | C1C2CCC3=C2N1C=N3 | c1nc2c3n1CC3CC2 | false | C1CC2CC3CCC1C23 | c1nc2c3n1CC3CC2 | 120.155 | 33.289 | 0.9265 | 2 | 0 |
103,787 | 4.90892 | 0.71612 | 0.67914 | 2.3746 | 82.45 | -0.2458 | 0.0248 | 0.2706 | 1,700.8287 | 0.155605 | -422.983824 | -422.973164 | -422.97222 | -423.021117 | 36.954 | CC#CC1OC1(C)CO | CC#CC1OC1(C)CO | true | CCCC1CC1(C)CC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
90,143 | 3.3278 | 1.49821 | 1.33547 | 1.3662 | 79.77 | -0.2164 | 0.0177 | 0.2341 | 1,016.9243 | 0.160672 | -385.855219 | -385.847766 | -385.846822 | -385.88665 | 30.672 | OC1CC23CC12CC=C3 | OC1CC23C=CCC12C3 | false | CC1CC23CCCC12C3 | C1=CC23CCC2(C1)C3 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
1,392 | 4.88295 | 1.31865 | 1.09265 | 2.8947 | 67.12 | -0.2428 | -0.0256 | 0.2172 | 1,070.4587 | 0.12176 | -308.508254 | -308.499391 | -308.498446 | -308.544744 | 28.802 | CC#CC(C)C=O | CC#CC(C)C=O | true | CCCC(C)CC | 96.129 | 28.678 | 0.8447 | 1 | 0 | |
114,573 | 2.51178 | 1.30755 | 1.00992 | 4.5576 | 81.83 | -0.2315 | 0.0082 | 0.2397 | 1,239.4658 | 0.159139 | -382.041094 | -382.032337 | -382.031393 | -382.074704 | 32.769 | CCN1CC2CC12C#N | CCN1CC2CC21C#N | false | CCC1CC2CC12CC | C1NC2CC12 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
6,321 | 4.51629 | 1.11924 | 1.04334 | 3.441 | 58.99 | -0.2602 | -0.0315 | 0.2288 | 1,126.069 | 0.116048 | -436.992704 | -436.983632 | -436.982688 | -437.027511 | 30.857 | CC(OC(N)=O)C=O | CC(C=O)OC(N)=O | false | CCC(C)CC(C)C | 117.104 | 26.1944 | -0.3309 | 3 | 1 | |
84,997 | 2.46032 | 1.3637 | 1.10869 | 2.6012 | 83.05 | -0.2215 | -0.0155 | 0.2061 | 1,227.9893 | 0.192722 | -404.37706 | -404.367316 | -404.366371 | -404.411066 | 36.804 | CN1CC(=O)C(C)(C)C1 | CN1CC(=O)C(C)(C)C1 | true | CC1CC(C)C(C)(C)C1 | O=C1CCNC1 | 127.187 | 36.285 | 0.5271 | 2 | 0 |
98,118 | 4.63381 | 0.84015 | 0.71739 | 2.0576 | 77.58 | -0.2461 | -0.0618 | 0.1843 | 1,559.54 | 0.147212 | -435.305807 | -435.296098 | -435.295154 | -435.341307 | 34.16 | CCC(=O)C(=N)NC=N | CCC(=O)C(=N)NC=N | true | CCCC(C)C(C)CC | 127.147 | 34.9441 | 0.13944 | 3 | 3 | |
80,650 | 2.64197 | 1.70077 | 1.2947 | 2.0914 | 76.11 | -0.2388 | 0.0018 | 0.2405 | 1,034.3742 | 0.160473 | -423.015176 | -423.007371 | -423.006427 | -423.047111 | 31.248 | CC1=CC2CC(O2)C1O | CC1=CC2CC(O2)C1O | true | CC1CC2CC(C2)C1C | C1=CC2CC(C1)O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
114,791 | 3.55148 | 1.35222 | 1.27623 | 1.8834 | 69.91 | -0.2371 | 0.0717 | 0.3088 | 1,035.5371 | 0.149606 | -439.024257 | -439.017044 | -439.016099 | -439.056033 | 28.746 | OCC1OC2CN3C2C13 | OCC1OC2CN3C1C23 | false | CCC1CC2CC3C1C23 | C1OC2CN3C1C23 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
133,644 | 4.80112 | 0.60562 | 0.59843 | 2.0154 | 57.54 | -0.2726 | 0.0122 | 0.2848 | 1,755.2959 | 0.107688 | -585.45198 | -585.442583 | -585.441639 | -585.489212 | 31.235 | FC(F)(F)CCOC=N | N=COCCC(F)(F)F | false | CCCCCC(C)(C)C | 141.092 | 25.4077 | 1.56247 | 2 | 1 | |
95,940 | 1.96143 | 1.50843 | 1.18118 | 2.6202 | 85.17 | -0.2449 | -0.0156 | 0.2293 | 1,212.3892 | 0.205254 | -388.325715 | -388.316013 | -388.315069 | -388.360743 | 36.745 | CC1CCCC1(C)C=O | CC1CCCC1(C)C=O | true | CCC1(C)CCCC1C | C1CCCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
120,291 | 3.1823 | 0.97421 | 0.93544 | 1.2758 | 83.12 | -0.224 | 0.0218 | 0.2457 | 1,368.5233 | 0.183485 | -387.080499 | -387.071742 | -387.070798 | -387.11457 | 33.349 | OCCC1C2CC=CC12 | OCCC1C2C=CCC21 | false | CCCC1C2CCCC12 | C1=CC2CC2C1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
105,211 | 2.1911 | 1.60079 | 1.0927 | 13.0579 | 70.52 | -0.1819 | -0.0137 | 0.1683 | 1,128.4425 | 0.146311 | -476.159935 | -476.150761 | -476.149817 | -476.19389 | 33.809 | COC1(CC1[NH3+])C([O-])=O | COC1(C(=O)[O-])CC1[NH3+] | false | CCC1(C(C)C)CC1C | C1CC1 | 131.131 | 26.0401 | -2.8643 | 3 | 1 |
18,815 | 4.09099 | 2.1854 | 1.80485 | 3.0525 | 66.94 | -0.2335 | -0.0091 | 0.2244 | 756.5293 | 0.132868 | -346.603318 | -346.597392 | -346.596448 | -346.633206 | 24.248 | O=C1CC2C3CC1C23 | O=C1CC2C3CC1C23 | true | CC1CC2C3CC1C23 | O=C1CC2C3CC1C23 | 108.14 | 28.201 | 0.8413 | 1 | 0 |
60,260 | 3.63985 | 0.78048 | 0.7647 | 0.1032 | 95.25 | -0.2335 | 0.0292 | 0.2627 | 1,685.1639 | 0.229082 | -352.380847 | -352.370772 | -352.369828 | -352.416653 | 37.965 | CC(C)CC1CCC=C1 | CC(C)CC1C=CCC1 | false | CC(C)CC1CCCC1 | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
62,508 | 1.57059 | 1.54865 | 1.51281 | 1.2596 | 89.43 | -0.233 | 0.0664 | 0.2994 | 1,216.2585 | 0.22425 | -389.490756 | -389.478877 | -389.477933 | -389.526423 | 44.42 | CC1(C)C(C)(C)C1(C)O | CC1(C)C(C)(C)C1(C)O | true | CC1(C)C(C)(C)C1(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
37,921 | 3.2828 | 1.76301 | 1.32194 | 0.3194 | 69.1 | -0.2473 | 0.0211 | 0.2684 | 931.9643 | 0.126664 | -437.812623 | -437.806213 | -437.805269 | -437.843486 | 25.715 | C1N=COC2C3OC2C13 | C1=NCC2C3OC2C3O1 | false | C1CCC2C3CC2C3C1 | C1=NCC2C3OC2C3O1 | 125.127 | 30.383 | -0.1893 | 3 | 0 |
67,904 | 2.45482 | 1.95941 | 1.38286 | 4.2567 | 73.18 | -0.24 | 0.0293 | 0.2693 | 966.2019 | 0.136246 | -417.948018 | -417.940607 | -417.939663 | -417.979529 | 29.649 | CC12OC(=N)C1C1NC21 | CC12OC(=N)C1C1NC12 | false | CC1CC2(C)C3CC3C12 | N=C1OC2C3NC3C12 | 124.143 | 31.4184 | -0.27723 | 3 | 2 |
7,402 | 3.29069 | 1.58865 | 1.32736 | 3.2894 | 55.61 | -0.2404 | -0.0835 | 0.1569 | 934.8025 | 0.092216 | -435.790794 | -435.781909 | -435.780965 | -435.825461 | 29.751 | CC(=O)C(=O)C(N)=O | CC(=O)C(=O)C(N)=O | true | CC(C)C(C)C(C)C | 115.088 | 24.8824 | -1.3702 | 3 | 1 | |
71,811 | 3.41785 | 1.6143 | 1.54881 | 1.5719 | 77.5 | -0.2205 | 0.0726 | 0.2931 | 956.2269 | 0.160677 | -385.837903 | -385.830972 | -385.830027 | -385.868725 | 29.308 | CC12OC3C4CC4C1C23 | CC12OC3C4CC4C1C32 | false | CC12CC3C4CC4C1C32 | C1C2C1C1C3OC2C31 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
113,976 | 4.12435 | 0.6479 | 0.59248 | 4.2842 | 84.89 | -0.2414 | 0.0371 | 0.2785 | 1,889.396 | 0.181694 | -383.26053 | -383.250442 | -383.249498 | -383.29672 | 35.822 | CCC1CN1CCC#N | CCC1CN1CCC#N | true | CCCCC1CC1CC | C1CN1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
80,174 | 2.16327 | 1.62725 | 1.36773 | 2.7151 | 81.33 | -0.2367 | -0.0133 | 0.2234 | 1,088.3812 | 0.182626 | -387.11915 | -387.110336 | -387.109392 | -387.152265 | 34.096 | CC1C2CC(=O)C(C)C12 | CC1C(=O)CC2C(C)C12 | false | CC1CC2C(C)C2C1C | O=C1CC2CC2C1 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
26,753 | 3.12791 | 1.47928 | 1.02755 | 0.969 | 77.71 | -0.1706 | 0.0498 | 0.2205 | 1,126.1238 | 0.137109 | -417.994702 | -417.985985 | -417.985041 | -418.028835 | 31.647 | NC1=C(O)C=C2CCN12 | Nc1c(O)cc2n1CC2 | false | CC1CC2CCC2C1C | c1cc2n(c1)CC2 | 124.143 | 34.2132 | 0.332 | 3 | 2 |
96,505 | 2.44019 | 1.56143 | 1.05127 | 4.1649 | 71.49 | -0.264 | 0.0094 | 0.2734 | 1,151.9392 | 0.160302 | -460.202819 | -460.194465 | -460.193521 | -460.235817 | 31.658 | CC1CCOCOC1=O | CC1CCOCOC1=O | true | CC1CCCCCC1C | O=C1CCCOCO1 | 130.143 | 30.692 | 0.5435 | 3 | 0 |
38,132 | 2.95911 | 1.92514 | 1.43453 | 1.2331 | 72.78 | -0.2417 | 0.0045 | 0.2462 | 914.7435 | 0.139233 | -417.963863 | -417.957232 | -417.956288 | -417.994894 | 26.429 | C1C2C3OCC3N=CN12 | C1=NC2COC2C2CN12 | false | C1CC2CC2C2CCC12 | C1=NC2COC2C2CN12 | 124.143 | 32.514 | -0.5201 | 3 | 0 |
44,657 | 2.68064 | 1.78428 | 1.75642 | 2.8221 | 75.87 | -0.2255 | -0.0113 | 0.2142 | 888.7733 | 0.138786 | -384.722647 | -384.716142 | -384.715197 | -384.753239 | 27.487 | O=C1CC2C=CC1C=C2 | O=C1CC2C=CC1C=C2 | true | CC1CC2CCC1CC2 | O=C1CC2C=CC1C=C2 | 120.151 | 34.884 | 1.3176 | 1 | 0 |
30,380 | 3.24268 | 1.36131 | 1.04996 | 1.3641 | 86.62 | -0.2338 | -0.0666 | 0.1672 | 1,136.5804 | 0.124972 | -396.923806 | -396.915875 | -396.914931 | -396.956575 | 29.189 | CN=C1C=NC=CN=C1 | CN=c1cnccnc1 | false | CCC1CCCCCC1 | N=c1cnccnc1 | 121.143 | 33.519 | 0.0071 | 3 | 0 |
106,987 | 3.03061 | 1.27105 | 1.0155 | 3.3602 | 80.69 | -0.2303 | 0.0162 | 0.2465 | 1,247.7261 | 0.170035 | -403.150254 | -403.140837 | -403.139892 | -403.184642 | 34.305 | CCC12CC1N(C)C2=O | CCC12CC1N(C)C2=O | true | CCC12CC1C(C)C2C | O=C1NC2CC12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
42,661 | 2.56469 | 1.89102 | 1.7324 | 2.8727 | 70.78 | -0.2369 | -0.0119 | 0.225 | 880.358 | 0.139157 | -421.845294 | -421.838747 | -421.837802 | -421.87623 | 26.535 | O=C1C2C3CC1COC23 | O=C1C2COC3C(C2)C13 | false | CC1C2CCC3C(C2)C13 | O=C1C2COC3C(C2)C13 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
82,965 | 2.90911 | 1.7284 | 1.44025 | 0.7027 | 87.72 | -0.2133 | 0.0057 | 0.219 | 1,007.7625 | 0.184665 | -349.91208 | -349.904791 | -349.903846 | -349.94324 | 30.687 | CC1C2CC3CC=C1C23 | CC1C2=CCC3CC1C23 | false | CC1C2CCC3CC1C32 | C1=C2CC3CC(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
69,223 | 2.77337 | 1.63936 | 1.16496 | 2.4136 | 74.21 | -0.2526 | -0.0222 | 0.2304 | 1,045.0442 | 0.125049 | -434.077238 | -434.06932 | -434.068376 | -434.10946 | 30.367 | CC12OC1C(=N)NC2=N | CC12OC1C(=N)NC2=N | true | CC1CC(C)C2(C)CC12 | N=C1NC(=N)C2OC12 | 125.131 | 31.8671 | -0.29836 | 3 | 3 |
123,487 | 5.07421 | 0.97289 | 0.90725 | 2.6905 | 70.63 | -0.2517 | -0.0278 | 0.2239 | 1,278.6201 | 0.125516 | -434.029348 | -434.021689 | -434.020745 | -434.063356 | 27.325 | C(N1CC1)C1=NC=NO1 | c1noc(CN2CC2)n1 | false | C1CCC(CC2CC2)C1 | c1noc(CN2CC2)n1 | 125.131 | 29.575 | -0.1148 | 4 | 0 |
6,144 | 4.4498 | 1.3703 | 1.26583 | 4.4616 | 68.7 | -0.275 | 0.0057 | 0.2807 | 1,008.2081 | 0.140658 | -363.869602 | -363.861258 | -363.860314 | -363.902581 | 30.53 | CC1(C)CC(O1)C#N | CC1(C)CC(C#N)O1 | false | CCC1CC(C)(C)C1 | C1COC1 | 111.144 | 29.182 | 1.07748 | 2 | 0 |
117,080 | 2.76044 | 0.94797 | 0.89336 | 3.2456 | 86.84 | -0.2357 | 0.0379 | 0.2736 | 1,517.8242 | 0.214946 | -405.600364 | -405.588903 | -405.587959 | -405.63801 | 41.802 | CCNC(=O)C(C)(C)C | CCNC(=O)C(C)(C)C | true | CCCC(C)C(C)(C)C | 129.203 | 38.1387 | 1.1686 | 1 | 1 | |
41,451 | 2.79449 | 2.15306 | 1.64551 | 1.7947 | 78.66 | -0.2311 | 0.0577 | 0.2888 | 885.5973 | 0.161569 | -385.77073 | -385.76433 | -385.763386 | -385.800971 | 27.771 | C1OC23CCC4C2CC134 | C1CC23OCC24CC3C14 | false | C1CC23CCC24CC3C14 | C1CC23OCC24CC3C14 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
31,084 | 2.28472 | 1.48863 | 0.91089 | 0.2027 | 68.39 | -0.1757 | 0.06 | 0.2357 | 1,224.7053 | 0.124742 | -471.228988 | -471.219779 | -471.218835 | -471.263237 | 32.996 | COC1=C(N)NC(O)=N1 | COc1nc(O)[nH]c1N | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 129.119 | 31.2169 | -0.2939 | 4 | 3 |
37,071 | 3.1691 | 1.66366 | 1.42419 | 1.9759 | 73.47 | -0.2324 | 0.0819 | 0.3143 | 968.4672 | 0.162046 | -423.012325 | -423.005321 | -423.004377 | -423.043374 | 28.718 | C1C23CCOC12COC3 | C1CC23COCC2(C3)O1 | false | C1CC23CCCC2(C1)C3 | C1CC23COCC2(C3)O1 | 126.155 | 31.169 | 0.5658 | 2 | 0 |
56,790 | 2.94879 | 1.20315 | 0.95927 | 1.3282 | 78.68 | -0.2463 | 0.0193 | 0.2656 | 1,265.3981 | 0.146875 | -401.934875 | -401.925681 | -401.924737 | -401.969802 | 32.877 | CC(C#C)C1=NCCO1 | C#CC(C)C1=NCCO1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 123.155 | 36.251 | 0.6844 | 2 | 0 |
105,981 | 2.77596 | 1.52477 | 1.19301 | 0.4362 | 74.92 | -0.2136 | 0.0544 | 0.2679 | 1,077.1309 | 0.146158 | -401.822618 | -401.814264 | -401.81332 | -401.855664 | 31.585 | CC12C3C4C(N14)C23CO | CC12C3C4C(N41)C32CO | false | CCC12C3C4C3C1(C)C42 | C12C3C1N1C2C31 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
124,861 | 3.57695 | 1.27265 | 1.02015 | 2.7031 | 77.87 | -0.2502 | -0.0089 | 0.2413 | 1,173.9796 | 0.148059 | -401.937157 | -401.929153 | -401.928209 | -401.970398 | 30.645 | CC1(CC1)C1=NOC=C1 | CC1(c2ccon2)CC1 | false | CC1(C2CCCC2)CC1 | c1cc(C2CC2)no1 | 123.155 | 33.089 | 1.7261 | 2 | 0 |
97,461 | 8.35344 | 0.47527 | 0.46516 | 2.945 | 88.87 | -0.2448 | 0.0281 | 0.2728 | 2,403.7329 | 0.192344 | -404.330505 | -404.319951 | -404.319007 | -404.368228 | 36.635 | CN=COCCC1CC1 | CN=COCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
118,460 | 1.93944 | 0.98853 | 0.69463 | 2.0098 | 85.88 | -0.2515 | 0.0738 | 0.3253 | 1,696.0902 | 0.226625 | -426.618151 | -426.606392 | -426.605448 | -426.655271 | 42.6 | CC(C)C(CO)CCO | CC(C)C(CO)CCO | true | CCCC(CC)C(C)C | 132.203 | 37.1166 | 0.6333 | 2 | 2 | |
59,828 | 3.42658 | 0.59191 | 0.58431 | 0.1384 | 99.35 | -0.2396 | 0.0586 | 0.2981 | 2,139.1346 | 0.225984 | -352.352808 | -352.340901 | -352.339957 | -352.393149 | 42.595 | CC(C)CC#CC(C)C | CC(C)C#CCC(C)C | false | CC(C)CCCC(C)C | 124.227 | 42.069 | 2.6919 | 0 | 0 | |
95,282 | 2.0237 | 1.90716 | 1.42804 | 2.5727 | 76.76 | -0.2439 | 0.068 | 0.3119 | 1,041.3838 | 0.183745 | -424.233016 | -424.224718 | -424.223773 | -424.265384 | 33.218 | CC12OCC1CCC2O | CC12OCC1CCC2O | true | CC1CCC2CCC12C | C1CC2COC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
82,642 | 2.36959 | 1.67991 | 1.31467 | 1.6508 | 86.23 | -0.2257 | 0.0863 | 0.312 | 1,112.3312 | 0.193496 | -367.166767 | -367.157638 | -367.156694 | -367.199828 | 35.4 | CC1C2CN3C1(C)C23C | CC1C2CN3C1(C)C23C | true | CC1C2CC3C1(C)C23C | C1C2CN3C1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
95,429 | 2.67451 | 1.19631 | 0.85335 | 5.8706 | 86.91 | -0.2052 | -0.0167 | 0.1885 | 1,352.3589 | 0.172216 | -403.193464 | -403.184538 | -403.183594 | -403.227 | 33.599 | CC1CNC=C(C1)C=O | CC1CNC=C(C=O)C1 | false | CCC1CCCC(C)C1 | C1=CNCCC1 | 125.171 | 35.9307 | 0.6986 | 2 | 1 |
107,490 | 2.31229 | 1.69716 | 1.27061 | 1.2733 | 75.69 | -0.2237 | 0.0742 | 0.2979 | 1,071.7663 | 0.157261 | -422.945957 | -422.937385 | -422.936441 | -422.978983 | 32.788 | COC12CC1OC21CC1 | COC12CC1OC21CC1 | true | CCC12CC1CC21CC1 | C1C2OC3(CC3)C12 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
33,675 | 3.08285 | 1.44525 | 1.37359 | 4.9255 | 76.94 | -0.2408 | 0.0194 | 0.2602 | 1,002.0525 | 0.139658 | -380.856775 | -380.849888 | -380.848944 | -380.888053 | 27.515 | N#CC12C3CCC1NC23 | N#CC12C3CCC1C2N3 | false | CCC12C3CCC1C2C3 | C1CC2C3NC1C23 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
3,152 | 4.45115 | 2.71468 | 1.97068 | 4.2306 | 54.36 | -0.2723 | 0.0079 | 0.2802 | 652.8882 | 0.102442 | -344.464151 | -344.458132 | -344.457188 | -344.49402 | 22.095 | O=C1OCC11CC1 | O=C1OCC12CC2 | false | CC1CCC12CC2 | O=C1OCC12CC2 | 98.101 | 22.626 | 0.3234 | 2 | 0 |
46,554 | 4.23565 | 1.12662 | 1.03917 | 3.1359 | 64.65 | -0.2686 | 0.0438 | 0.3123 | 1,136.2443 | 0.125646 | -475.046278 | -475.038682 | -475.037737 | -475.079174 | 27.943 | O=C1NC2(COC2)CO1 | O=C1NC2(COC2)CO1 | true | CC1CCC2(CCC2)C1 | O=C1NC2(COC2)CO1 | 129.115 | 28.0337 | -0.5048 | 3 | 1 |
95,456 | 3.10151 | 1.31765 | 1.02026 | 1.8247 | 78.33 | -0.2369 | 0.0081 | 0.245 | 1,186.6796 | 0.160256 | -423.01453 | -423.006372 | -423.005428 | -423.047361 | 31.445 | OC1CCC=C1C1CO1 | OC1CCC=C1C1CO1 | true | CC1CCCC1C1CC1 | C1=C(C2CO2)CCC1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
114,055 | 2.52444 | 1.18478 | 1.00619 | 1.5767 | 86.55 | -0.2359 | 0.0769 | 0.3128 | 1,323.6825 | 0.204404 | -388.26883 | -388.25884 | -388.257896 | -388.303187 | 37.992 | CC12CC1(C)C(CO)C2 | CC12CC(CO)C1(C)C2 | false | CCC1CC2(C)CC12C | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
114,265 | 4.20403 | 1.125 | 1.08439 | 1.4598 | 84.26 | -0.2386 | 0.0634 | 0.3019 | 1,229.5437 | 0.182726 | -386.954704 | -386.946684 | -386.94574 | -386.987139 | 32.285 | CCC1OC23CC(C2)C13 | CCC1OC23CC(C2)C13 | true | CCC1CC23CC(C2)C13 | C1OC23CC(C2)C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
99,691 | 2.45954 | 0.97571 | 0.72332 | 3.9777 | 77.56 | -0.2357 | 0.0359 | 0.2716 | 1,555.0867 | 0.145152 | -439.089807 | -439.079006 | -439.078062 | -439.127763 | 37.096 | CC#CC(CO)C(N)=O | CC#CC(CO)C(N)=O | true | CCCC(CC)C(C)C | 127.143 | 33.2202 | -0.8965 | 2 | 2 | |
29,787 | 2.45295 | 1.50855 | 0.95018 | 3.3278 | 80.54 | -0.1743 | 0.0458 | 0.2201 | 1,233.0646 | 0.159066 | -419.235812 | -419.225912 | -419.224968 | -419.27039 | 36.034 | CN1C=C(O)C(N)=C1C | Cc1c(N)c(O)cn1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 126.159 | 36.2272 | 0.62132 | 3 | 2 |
86,741 | 3.68017 | 1.0882 | 0.90009 | 3.7743 | 73.79 | -0.2165 | -0.0019 | 0.2146 | 1,262.0791 | 0.136971 | -455.187809 | -455.179092 | -455.178148 | -455.221825 | 32.324 | NC(=O)N1CC(O)C=C1 | NC(=O)N1C=CC(O)C1 | false | CC1CCC(C(C)C)C1 | C1=CNCC1 | 128.131 | 31.4362 | -0.7447 | 2 | 2 |
9,825 | 3.71949 | 1.43081 | 1.15764 | 2.5696 | 72.42 | -0.2502 | -0.0197 | 0.2305 | 1,093.2996 | 0.163947 | -365.06858 | -365.059536 | -365.058592 | -365.102361 | 32.742 | CCC(=O)C1(C)CN1 | CCC(=O)C1(C)CN1 | true | CCC(C)C1(C)CC1 | C1CN1 | 113.16 | 31.7057 | 0.3274 | 2 | 1 |
71,597 | 2.07459 | 2.02096 | 1.70869 | 1.8396 | 78.36 | -0.2253 | 0.0694 | 0.2947 | 960.0613 | 0.17151 | -403.100762 | -403.092733 | -403.091789 | -403.132601 | 32.413 | CC12CC3N1CCC23O | CC12CC3N1CCC32O | false | CC12CCC3C1CC32C | C1CN2C3CC2C13 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
22,726 | 3.93128 | 0.92024 | 0.82071 | 1.447 | 77.61 | -0.2324 | 0.0121 | 0.2445 | 1,392.247 | 0.146458 | -439.00645 | -438.997561 | -438.996616 | -439.040261 | 33.423 | OCC12CC1C(C2)=NO | OCC12CC(=NO)C1C2 | false | CCC1CC2(CC)CC12 | N=C1CC2CC12 | 127.143 | 31.4643 | 0.2189 | 3 | 2 |
58,804 | 3.42393 | 1.08729 | 0.96396 | 1.4263 | 86.03 | -0.2273 | 0.0869 | 0.3142 | 1,362.466 | 0.203903 | -388.266222 | -388.256408 | -388.255464 | -388.30057 | 37.546 | CC(C)C12CC1C(C)O2 | CC1OC2(C(C)C)CC12 | false | CC1CC2(C(C)C)CC12 | C1OC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
55,731 | 2.4438 | 1.38593 | 1.13461 | 3.2856 | 70.32 | -0.2571 | -0.024 | 0.2331 | 1,149.3284 | 0.132322 | -458.99526 | -458.985891 | -458.984947 | -459.030058 | 33.085 | CC(=O)OC1(CC1)C=O | CC(=O)OC1(C=O)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
126,305 | 3.91577 | 0.89989 | 0.78421 | 1.8224 | 84.04 | -0.1859 | 0.0358 | 0.2216 | 1,527.6235 | 0.172202 | -399.354497 | -399.344818 | -399.343874 | -399.390081 | 34.833 | CCC1=CC(NC)=NN1 | CCc1cc(NC)n[nH]1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 125.175 | 37.5124 | 1.0138 | 2 | 2 |
2,391 | 6.30271 | 1.93741 | 1.93741 | 0.0004 | 56.27 | -0.2539 | 0.0525 | 0.3064 | 705.9461 | 0.125547 | -345.600825 | -345.594416 | -345.593472 | -345.631769 | 22.707 | C1OCC11COC1 | C1OCC12COC2 | false | C1CC2(C1)CCC2 | C1OCC12COC2 | 100.117 | 24.071 | 0.0332 | 2 | 0 |
118,673 | 2.92106 | 0.77998 | 0.64199 | 4.5668 | 78.09 | -0.2423 | -0.0127 | 0.2296 | 1,782.0977 | 0.1782 | -461.342248 | -461.330966 | -461.330022 | -461.380175 | 37.436 | COCC(COC)C=O | COCC(C=O)COC | false | CCCC(CC)CCC | 132.159 | 33.306 | 0.0943 | 3 | 0 | |
87,831 | 2.86446 | 1.33737 | 1.14279 | 2.3332 | 83 | -0.2184 | 0.0703 | 0.2887 | 1,184.8707 | 0.182003 | -383.206574 | -383.197593 | -383.196649 | -383.239829 | 34.678 | CC1NC11CN2CC12C | CC1NC12CN1CC12C | false | CC1CC12CC1CC12C | C1C2N1CC21CN1 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
27,876 | 2.02125 | 1.77986 | 0.95762 | 2.6594 | 78.93 | -0.2462 | -0.0318 | 0.2144 | 1,210.6645 | 0.136384 | -418.098553 | -418.089873 | -418.088929 | -418.132851 | 31.329 | CC1=CC(C)=NC(O)=N1 | Cc1cc(C)nc(O)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 124.143 | 33.1708 | 0.79904 | 3 | 1 |
42,744 | 2.56283 | 2.01314 | 1.50842 | 3.6207 | 67.13 | -0.2117 | -0.0744 | 0.1373 | 871.2719 | 0.102919 | -436.690943 | -436.684375 | -436.683431 | -436.72194 | 25.738 | O=C1C2NC(C=C2)C1=O | O=C1C(=O)C2C=CC1N2 | false | CC1C2CCC(C2)C1C | O=C1C(=O)C2C=CC1N2 | 123.111 | 29.8657 | -0.9652 | 3 | 1 |
122,887 | 4.56759 | 0.50671 | 0.46988 | 1.8661 | 89.27 | -0.2575 | 0.0578 | 0.3153 | 2,312.6486 | 0.202775 | -388.259217 | -388.247736 | -388.246792 | -388.296835 | 40.782 | CC(CCCCO)C#C | C#CC(C)CCCCO | false | CCCCCC(C)CC | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
68,546 | 2.11238 | 1.89945 | 1.57804 | 1.6872 | 81.9 | -0.2292 | 0.0022 | 0.2314 | 1,016.1521 | 0.180663 | -387.056122 | -387.04733 | -387.046385 | -387.088494 | 35.475 | CC12OC(C=C1)C2(C)C | CC12C=CC(O1)C2(C)C | false | CC12CCC(C1)C2(C)C | C1=CC2CC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
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