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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
21,911 | 7.65381 | 1.35728 | 1.15284 | 3.6952 | 52.01 | -0.2875 | -0.1054 | 0.1821 | 912.3009 | 0.060331 | -450.597429 | -450.591037 | -450.590093 | -450.628309 | 22.3 | OC1=NOC(C=O)=N1 | O=Cc1nc(O)no1 | false | CCC1CCC(C)C1 | c1ncon1 | 114.06 | 21.3503 | -0.4123 | 5 | 1 |
119,855 | 4.13063 | 0.86318 | 0.78679 | 0.941 | 81.33 | -0.2155 | 0.0156 | 0.2312 | 1,487.4547 | 0.171621 | -403.12139 | -403.112648 | -403.111704 | -403.155535 | 32.691 | OCCC1=CCN2CC12 | OCCC1=CCN2CC12 | true | CCCC1CCC2CC12 | C1=CC2CN2C1 | 125.171 | 35.1468 | -0.007 | 2 | 1 |
6,455 | 4.57645 | 1.2664 | 1.18548 | 2.5153 | 69.23 | -0.264 | -0.0341 | 0.2299 | 1,070.6101 | 0.151987 | -384.947771 | -384.939453 | -384.938509 | -384.980372 | 31.239 | CC1CC(O)(C1)C=O | CC1CC(O)(C=O)C1 | false | CCC1(C)CC(C)C1 | C1CCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
77,013 | 2.93131 | 0.99097 | 0.93275 | 4.431 | 83.97 | -0.2301 | 0.0337 | 0.2637 | 1,380.1759 | 0.179871 | -383.261928 | -383.251351 | -383.250407 | -383.297762 | 37.962 | CN1C(CC#N)C1(C)C | CN1C(CC#N)C1(C)C | true | CCCC1C(C)C1(C)C | C1CN1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
28,148 | 5.32441 | 1.30762 | 1.0498 | 0.3599 | 69.96 | -0.1717 | 0.0423 | 0.214 | 1,047.4656 | 0.104622 | -432.919425 | -432.912439 | -432.911494 | -432.950438 | 27.595 | OC1=NC2=C(N1)C=CN2 | Oc1nc2[nH]ccc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2[nH]ccc2[nH]1 | 123.115 | 32.1092 | 0.5966 | 2 | 3 |
125,681 | 2.51222 | 1.79044 | 1.05453 | 2.7463 | 79.68 | -0.2004 | -0.0336 | 0.1668 | 1,085.9886 | 0.126483 | -430.243031 | -430.234865 | -430.23392 | -430.275462 | 31.356 | CC1=NNN=C(N)C1=N | Cc1n[nH]nc(N)c1=N | false | CC1CCCC(C)C1C | N=c1cn[nH]nc1 | 125.135 | 31.3868 | -0.82521 | 4 | 3 |
86,016 | 2.80583 | 1.15148 | 1.08957 | 4.0846 | 85.02 | -0.2629 | -0.0031 | 0.2597 | 1,249.9684 | 0.170851 | -366.050445 | -366.041314 | -366.04037 | -366.084182 | 34.588 | CC1CC(C)(C=C1)C#N | CC1C=CC(C)(C#N)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
50,071 | 2.89888 | 0.99042 | 0.96333 | 1.7149 | 61.33 | -0.2686 | -0.1234 | 0.1452 | 1,242.2743 | 0.085084 | -493.686036 | -493.677352 | -493.676408 | -493.720927 | 29.103 | O=CC1OC1C(=O)C=O | O=CC(=O)C1OC1C=O | false | CCC(C)C1CC1CC | C1CO1 | 128.083 | 25.796 | -1.2793 | 4 | 0 |
54,949 | 3.02786 | 1.07102 | 0.95397 | 2.3666 | 75.64 | -0.2608 | -0.0453 | 0.2155 | 1,275.4892 | 0.13362 | -418.016612 | -418.00706 | -418.006116 | -418.051356 | 33.928 | CC(=O)C1NC1(C)C#N | CC(=O)C1NC1(C)C#N | true | CCC1(C)CC1C(C)C | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
48,029 | 7.28089 | 0.44308 | 0.41873 | 0.0308 | 81.02 | -0.2785 | -0.075 | 0.2035 | 2,356.2522 | 0.08516 | -419.371396 | -419.361479 | -419.360535 | -419.409878 | 31.006 | O=CC#CCC#CC=O | O=CC#CCC#CC=O | true | CCCCCCCCC | 120.107 | 32.297 | -0.2189 | 2 | 0 | |
76,388 | 2.33737 | 1.21205 | 1.12349 | 3.0018 | 83.84 | -0.2197 | -0.0075 | 0.2122 | 1,275.7918 | 0.1901 | -404.347017 | -404.335875 | -404.334931 | -404.383444 | 39.608 | CC1N(C)C1(C)C(C)=O | CC(=O)C1(C)C(C)N1C | false | CC(C)C1(C)C(C)C1C | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
122,368 | 3.23562 | 1.04672 | 0.92852 | 1.7603 | 83.7 | -0.2321 | 0.0858 | 0.3179 | 1,366.2489 | 0.194686 | -404.251193 | -404.242298 | -404.241354 | -404.285927 | 33.523 | CCOCC1C2CN1C2 | CCOCC1C2CN1C2 | true | CCCCC1C2CC1C2 | C1C2CN1C2 | 127.187 | 35.344 | 0.3369 | 2 | 0 |
62,521 | 1.66358 | 1.37691 | 0.94661 | 3.5936 | 79.92 | -0.2519 | -0.0411 | 0.2108 | 1,322.5262 | 0.155731 | -423.038351 | -423.028466 | -423.027522 | -423.073242 | 35.577 | CC1(C)C(C=O)C1C=O | CC1(C)C(C=O)C1C=O | true | CCC1C(CC)C1(C)C | C1CC1 | 126.155 | 32.889 | 0.6564 | 2 | 0 |
59,626 | 3.28397 | 1.08795 | 0.97816 | 4.4973 | 68.17 | -0.2702 | 0.0436 | 0.3138 | 1,248.4866 | 0.148513 | -476.275822 | -476.267155 | -476.266211 | -476.309491 | 32.188 | CC(O)C1COC(=O)N1 | CC(O)C1COC(=O)N1 | true | CC1CCC(C(C)C)C1 | O=C1NCCO1 | 131.131 | 29.9525 | -0.5244 | 3 | 2 |
106,774 | 2.05991 | 1.51336 | 1.08964 | 2.1318 | 82.99 | -0.2379 | 0.0714 | 0.3092 | 1,240.0619 | 0.192687 | -404.319431 | -404.309477 | -404.308533 | -404.354111 | 37.39 | CCC12NC1(C)CC2O | CCC12NC1(C)CC2O | true | CCC12CC1(C)CC2C | C1CC2NC12 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
56,942 | 3.91909 | 1.02653 | 0.88999 | 1.8234 | 67.53 | -0.2821 | -0.019 | 0.2631 | 1,230.6687 | 0.100464 | -432.846834 | -432.838122 | -432.837178 | -432.880815 | 30.622 | NC(C#N)C1OC1C#N | N#CC(N)C1OC1C#N | false | CCC(C)C1CC1CC | C1CO1 | 123.115 | 27.8624 | -0.87174 | 4 | 1 |
97,339 | 3.7566 | 0.8394 | 0.72216 | 1.36 | 71.76 | -0.2667 | -0.0353 | 0.2314 | 1,552.8701 | 0.121602 | -475.019591 | -475.010357 | -475.009413 | -475.054896 | 31.404 | CN=COC(=O)C1CO1 | CN=COC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 129.115 | 30.248 | -0.4135 | 4 | 0 |
3,885 | 7.52742 | 2.23694 | 1.73044 | 4.3517 | 50.01 | -0.2179 | 0.027 | 0.2449 | 661.9396 | 0.080183 | -372.747155 | -372.741143 | -372.740199 | -372.776711 | 22.46 | NC1=NOC(=N)N1 | N=c1[nH]c(N)no1 | false | CC1CCC(C)C1 | N=c1[nH]cno1 | 100.081 | 21.1208 | -0.93563 | 4 | 3 |
40,104 | 3.31813 | 1.50172 | 1.27792 | 1.0905 | 66.91 | -0.2497 | 0.05 | 0.2996 | 996.4723 | 0.136687 | -458.922041 | -458.914869 | -458.913925 | -458.953945 | 27.791 | C1OC11CC2OCOC12 | C1OC2CC3(CO3)C2O1 | false | C1CC2CC3(CC3)C2C1 | C1OC2CC3(CO3)C2O1 | 128.127 | 27.913 | -0.0994 | 3 | 0 |
7,265 | 4.52326 | 1.19 | 0.99435 | 1.4017 | 60.97 | -0.2774 | -0.0356 | 0.2418 | 1,138.3596 | 0.116447 | -436.967801 | -436.958972 | -436.958027 | -437.001974 | 30.21 | CC(O)C(=O)OC=N | CC(O)C(=O)OC=N | true | CCCC(C)C(C)C | 117.104 | 26.5565 | -0.48253 | 4 | 2 | |
41,371 | 2.55314 | 1.94245 | 1.83742 | 1.6493 | 71.3 | -0.248 | 0.0008 | 0.2488 | 868.3232 | 0.137398 | -421.776049 | -421.769358 | -421.768414 | -421.806832 | 27.257 | C1OC23COC12CC=C3 | C1=CC23COC2(C1)CO3 | false | C1CC23CCC2(C1)CC3 | C1=CC23COC2(C1)CO3 | 124.139 | 31.123 | 0.4843 | 2 | 0 |
10,925 | 3.3501 | 1.89148 | 1.51558 | 1.9305 | 67.45 | -0.2456 | 0.082 | 0.3276 | 906.3543 | 0.152307 | -384.912162 | -384.903927 | -384.902983 | -384.944335 | 31.07 | CC1C2OC2(C)C1O | CC1C(O)C2(C)OC12 | false | CC1C(C)C2(C)CC12 | C1CC2OC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
37,613 | 3.10487 | 2.58334 | 2.31799 | 1.1516 | 71.56 | -0.2079 | 0.0445 | 0.2524 | 719.2029 | 0.14133 | -380.783707 | -380.77885 | -380.777906 | -380.812601 | 22.33 | C1C2C3C4C5C(C2N35)N14 | C1C2C3C4C5C(C2N35)N14 | true | C1C2C3C4C1C1C2C3C41 | C1C2C3C4C5C(C2N35)N14 | 120.155 | 30.975 | -0.8824 | 2 | 0 |
57,204 | 2.19883 | 1.35103 | 1.14682 | 2.5182 | 78.54 | -0.2406 | -0.0132 | 0.2274 | 1,213.6134 | 0.178738 | -424.236745 | -424.226319 | -424.225375 | -424.272209 | 37.832 | CC(C(C)=O)C1(C)CO1 | CC(=O)C(C)C1(C)CO1 | false | CC(C)C(C)C1(C)CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
133,753 | 2.63933 | 0.98277 | 0.86268 | 2.3564 | 65.71 | -0.2241 | 0.0787 | 0.3028 | 1,395.1467 | 0.154149 | -550.706973 | -550.696942 | -550.695997 | -550.743066 | 35.51 | CCN(C)CC(F)(F)F | CCN(C)CC(F)(F)F | true | CCC(C)CC(C)(C)C | 141.136 | 29.226 | 1.5004 | 1 | 0 | |
18,868 | 3.92131 | 2.35036 | 1.96033 | 1.8734 | 67.15 | -0.2103 | -0.0421 | 0.1681 | 716.0185 | 0.118976 | -362.529398 | -362.522984 | -362.52204 | -362.559718 | 25.262 | OC1C2C3N2CC=C13 | OC1C2=CCN3C2C13 | false | CC1C2CCC3C1C23 | C1=C2CC3C2N3C1 | 109.128 | 28.3718 | -0.6463 | 2 | 1 |
774 | 9.51486 | 3.93819 | 2.78534 | 2.7251 | 39.58 | -0.2283 | 0.0138 | 0.2421 | 424.7483 | 0.064276 | -317.447668 | -317.44298 | -317.442036 | -317.475538 | 16.736 | O=C1NC=NN1 | O=c1[nH]cn[nH]1 | false | CC1CCCC1 | O=c1[nH]cn[nH]1 | 85.066 | 19.2084 | -0.902 | 2 | 2 |
29,017 | 2.61247 | 1.5661 | 0.97914 | 4.5999 | 78.61 | -0.2383 | -0.0573 | 0.181 | 1,123.8135 | 0.114062 | -420.709251 | -420.701805 | -420.700861 | -420.741177 | 28.46 | OC1=CC=CC=C1C=O | O=Cc1ccccc1O | false | CCC1CCCCC1C | c1ccccc1 | 122.123 | 33.4943 | 1.2047 | 2 | 1 |
69,462 | 2.91594 | 1.32164 | 1.26884 | 3.4345 | 68.33 | -0.242 | -0.0255 | 0.2165 | 1,060.156 | 0.13487 | -458.949637 | -458.941493 | -458.940549 | -458.982433 | 30.785 | OC12CC1C(OC2)C=O | O=CC1OCC2(O)CC12 | false | CCC1CCC2(C)CC12 | C1OCC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
131,604 | 4.23794 | 0.97457 | 0.85905 | 3.9199 | 70.41 | -0.2322 | 0.0263 | 0.2586 | 1,318.1139 | 0.137614 | -455.155763 | -455.147242 | -455.146298 | -455.189604 | 31.32 | OCC(O)C1=CC=NN1 | OCC(O)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 128.131 | 30.6333 | -0.5646 | 3 | 3 |
107,026 | 3.01209 | 1.29123 | 1.08202 | 0.8678 | 71.44 | -0.2334 | 0.0575 | 0.2909 | 1,163.9391 | 0.157569 | -460.112512 | -460.103218 | -460.102274 | -460.146584 | 34.543 | COC12CC1C(O)C2O | COC12CC1C(O)C2O | true | CCC12CC1C(C)C2C | C1CC2CC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
60,629 | 2.99647 | 1.07796 | 0.95616 | 3.9502 | 74 | -0.2162 | 0.0616 | 0.2777 | 1,293.358 | 0.158849 | -456.347608 | -456.337952 | -456.337008 | -456.382444 | 35.834 | CN(C1CC1O)C(N)=O | CN(C(N)=O)C1CC1O | false | CC(C)C(C)C1CC1C | C1CC1 | 130.147 | 31.7582 | -0.8699 | 2 | 2 |
83,837 | 2.04144 | 1.75654 | 1.25861 | 3.0032 | 78.69 | -0.2104 | -0.015 | 0.1954 | 1,091.0576 | 0.173138 | -403.153519 | -403.145243 | -403.144299 | -403.186318 | 32.232 | CC1C2CNCC(=O)C12 | CC1C2CNCC(=O)C12 | true | CC1CCCC2C(C)C12 | O=C1CNCC2CC12 | 125.171 | 34.0207 | 0.0408 | 2 | 1 |
70,406 | 2.5889 | 1.45347 | 1.28997 | 2.7394 | 73.04 | -0.227 | -0.0268 | 0.2002 | 1,059.4358 | 0.145242 | -439.040175 | -439.031223 | -439.030278 | -439.07351 | 33.861 | CC1(NC2CC12O)C=O | CC1(C=O)NC2CC21O | false | CCC1(C)CC2CC21C | C1NC2CC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
10,147 | 4.03611 | 1.11347 | 0.88828 | 3.0489 | 74.85 | -0.2259 | -0.0648 | 0.1611 | 1,304.5725 | 0.151026 | -381.126762 | -381.116948 | -381.116004 | -381.162037 | 33.45 | CCNC(C=O)=NC | CCNC(C=O)=NC | true | CCCC(CC)CC | 114.148 | 33.0997 | -0.1769 | 2 | 1 | |
15,062 | 2.45383 | 1.86819 | 1.19206 | 1.0811 | 65.97 | -0.2573 | 0.0478 | 0.3051 | 1,005.8903 | 0.127967 | -383.670148 | -383.661415 | -383.660471 | -383.703674 | 30.999 | OCC(C#C)C1CO1 | C#CC(CO)C1CO1 | false | CCC(CC)C1CC1 | C1CO1 | 112.128 | 29.1488 | -0.3731 | 2 | 1 |
112,721 | 2.42509 | 1.1364 | 0.96524 | 1.2291 | 74.8 | -0.2505 | 0.0739 | 0.3244 | 1,313.5367 | 0.179678 | -461.343052 | -461.33263 | -461.331686 | -461.377969 | 38.838 | CC1(O)C(O)CC1CO | CC1(O)C(O)CC1CO | true | CCC1CC(C)C1(C)C | C1CCC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
22,728 | 3.02592 | 1.12817 | 0.90741 | 1.4817 | 80.3 | -0.2427 | 0.0029 | 0.2456 | 1,303.1957 | 0.157866 | -419.127647 | -419.118521 | -419.117577 | -419.16171 | 34.296 | CC1C(CC11CN1)=NO | CC1C(=NO)CC12CN2 | false | CCC1CC2(CC2)C1C | N=C1CC2(CN2)C1 | 126.159 | 33.7362 | 0.1984 | 3 | 2 |
68,849 | 2.4379 | 1.7883 | 1.40912 | 1.3881 | 77.84 | -0.2278 | 0.0703 | 0.2981 | 1,013.4994 | 0.17119 | -403.115496 | -403.107194 | -403.10625 | -403.147666 | 33.209 | CC12CC1(O)C1CN1C2 | CC12CN3CC3C1(O)C2 | false | CC12CC3CC3C1(C)C2 | C1C2CN3CC3C12 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
1,304 | 3.50696 | 2.57633 | 2.22623 | 3.9969 | 56.57 | -0.2679 | 0.0137 | 0.2816 | 686.7649 | 0.124338 | -345.689766 | -345.682556 | -345.681612 | -345.720707 | 25.972 | CC1(C)COC1=O | CC1(C)COC1=O | true | CC1CCC1(C)C | O=C1CCO1 | 100.117 | 24.74 | 0.5694 | 2 | 0 |
57,083 | 2.4128 | 1.40581 | 1.18109 | 4.3078 | 79.47 | -0.245 | 0.0033 | 0.2483 | 1,137.2996 | 0.160896 | -382.087054 | -382.078186 | -382.077242 | -382.121027 | 32.847 | NC(C#N)C1CCC=C1 | N#CC(N)C1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 122.171 | 35.4524 | 0.80348 | 2 | 1 |
70,895 | 3.18278 | 1.46779 | 1.37801 | 1.3166 | 80.92 | -0.2507 | 0.0736 | 0.3242 | 1,048.3687 | 0.184465 | -387.11026 | -387.102513 | -387.101569 | -387.141655 | 32.588 | CC12CC3(O)CC1C2C3 | CC12CC3(O)CC1C2C3 | true | CC12CC3C(C1)C3(C)C2 | C1C2CC3C1C3C2 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
126,350 | 3.0685 | 1.33063 | 0.95434 | 5.2458 | 76.2 | -0.2457 | -0.0653 | 0.1804 | 1,200.5666 | 0.125094 | -430.229921 | -430.221672 | -430.220728 | -430.26364 | 29.933 | CCC1=NC(=N)N=NN1 | CCc1nc(=N)nn[nH]1 | false | CCC1CCCC(C)C1 | N=c1nc[nH]nn1 | 125.135 | 29.4104 | -0.75843 | 4 | 2 |
22,572 | 4.45041 | 1.04638 | 0.86615 | 3.482 | 75.7 | -0.2445 | -0.0708 | 0.1737 | 1,246.5611 | 0.114058 | -453.948646 | -453.940802 | -453.939858 | -453.981232 | 29.432 | ON=C1CNC(=O)C=C1 | O=C1C=CC(=NO)CN1 | false | CCC1CCC(C)CC1 | N=C1C=CC(=O)NC1 | 126.115 | 31.3712 | -0.4974 | 3 | 2 |
100,206 | 2.63743 | 1.12571 | 0.96687 | 6.2536 | 76.13 | -0.2644 | 0.0128 | 0.2772 | 1,270.8868 | 0.14672 | -398.153186 | -398.143066 | -398.142122 | -398.18822 | 35.961 | CC(CN)(CC#N)C#N | CC(C#N)(CN)CC#N | false | CCCC(C)(CC)CC | 123.159 | 33.0044 | 0.38866 | 3 | 1 | |
37,664 | 3.5977 | 2.03783 | 2.02655 | 0.1133 | 79.63 | -0.2453 | 0.094 | 0.3393 | 803.5325 | 0.164481 | -348.724071 | -348.718835 | -348.717891 | -348.753199 | 24.705 | C1C2C3C4C5C4C(C13)C25 | C1C2C3C1C1C2C2C3C12 | false | C1C2C3C1C1C2C2C3C12 | C1C2C3C1C1C2C2C3C12 | 118.179 | 32.537 | 1.3741 | 0 | 0 |
104,871 | 2.20645 | 1.53268 | 1.22666 | 2.1377 | 80 | -0.2487 | 0.008 | 0.2567 | 1,158.9512 | 0.180853 | -424.232415 | -424.222802 | -424.221858 | -424.266812 | 35.465 | CCC1(OC)OCC=C1 | CCC1(OC)C=CCO1 | false | CCC1(CC)CCCC1 | C1=CCOC1 | 128.171 | 35.123 | 1.3255 | 2 | 0 |
43,930 | 3.40344 | 1.59252 | 1.3765 | 3.5902 | 72.36 | -0.2331 | -0.0248 | 0.2083 | 952.5072 | 0.13704 | -421.773298 | -421.766655 | -421.765711 | -421.804176 | 27.481 | O=C1CC23CC(C2)OC13 | O=C1CC23CC(C2)OC13 | true | CC1CC23CC(CC12)C3 | O=C1CC23CC(C2)OC13 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
17,732 | 4.70059 | 2.58463 | 2.12795 | 1.0519 | 59.76 | -0.2373 | 0.0592 | 0.2964 | 645.2599 | 0.108401 | -382.406252 | -382.40113 | -382.400186 | -382.435117 | 21.702 | C1OC2C3C4OC13C24 | C1OC2C3C4OC13C24 | true | C1CC23CC4C2C1C43 | C1OC2C3C4OC13C24 | 110.112 | 24.324 | -0.2176 | 2 | 0 |
116,246 | 2.01832 | 1.49886 | 0.96953 | 4.0196 | 79.29 | -0.2697 | 0.0271 | 0.2967 | 1,269.177 | 0.171844 | -403.177764 | -403.168609 | -403.167664 | -403.212627 | 33.201 | CCC1OCCC1C#N | CCC1OCCC1C#N | true | CCC1CCCC1CC | C1CCOC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
19,399 | 3.07667 | 2.16196 | 1.60526 | 1.5821 | 67.95 | -0.2345 | 0.0698 | 0.3043 | 848.7743 | 0.142004 | -363.78978 | -363.782561 | -363.781617 | -363.820943 | 28.014 | CC1C2NC2C11CO1 | CC1C2NC2C12CO2 | false | CC1C2CC2C12CC2 | C1OC12CC1NC12 | 111.144 | 28.5587 | -0.2545 | 2 | 1 |
12,031 | 3.76627 | 1.72598 | 1.52325 | 1.4435 | 73.98 | -0.2338 | 0.0533 | 0.287 | 892.8378 | 0.141283 | -326.646656 | -326.638962 | -326.638018 | -326.678082 | 30.147 | CC1(CC2NC12)C#C | C#CC1(C)CC2NC21 | false | CCC1(C)CC2CC21 | C1CC2NC12 | 107.156 | 32.2687 | 0.37 | 1 | 1 |
88,510 | 2.61325 | 1.1846 | 1.0594 | 2.9036 | 82.93 | -0.2437 | -0.0199 | 0.2238 | 1,260.538 | 0.181176 | -387.07655 | -387.067197 | -387.066253 | -387.111219 | 35.258 | CC1CC1C1(CC1)C=O | CC1CC1C1(C=O)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CC1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
121,159 | 3.15541 | 0.93927 | 0.79121 | 2.0484 | 79.89 | -0.2556 | 0.0759 | 0.3316 | 1,502.4136 | 0.181019 | -424.180703 | -424.171246 | -424.170302 | -424.215715 | 34.376 | COCC1CCC11CO1 | COCC1CCC12CO2 | false | CCCC1CCC12CC2 | C1CC2(C1)CO2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
42,265 | 3.34068 | 1.18108 | 1.07014 | 2.9199 | 79.22 | -0.2473 | -0.0554 | 0.1919 | 1,168.1689 | 0.134728 | -384.635479 | -384.627127 | -384.626183 | -384.669338 | 31.204 | O=C(C#C)C1CC2CC12 | C#CC(=O)C1CC2CC21 | false | CCC(C)C1CC2CC21 | C1CC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
126,907 | 3.28438 | 1.0381 | 0.80604 | 4.5359 | 75.45 | -0.2076 | -0.0076 | 0.2 | 1,400.1737 | 0.134913 | -451.30385 | -451.294273 | -451.293328 | -451.339341 | 33.61 | CCNC1=C(N)N=NO1 | CCNc1onnc1N | false | CCCC1CCCC1C | c1conn1 | 128.135 | 32.8741 | 0.0836 | 5 | 2 |
64,537 | 4.07832 | 1.2509 | 1.1108 | 3.6614 | 72.36 | -0.2452 | -0.027 | 0.2183 | 1,086.8514 | 0.133914 | -421.746874 | -421.738978 | -421.738034 | -421.779192 | 30.443 | CC1(C=O)C2C3OC3C12 | CC1(C=O)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
89,764 | 2.29298 | 1.49675 | 1.04857 | 2.0631 | 85.58 | -0.2396 | 0.0506 | 0.2902 | 1,207.2624 | 0.169749 | -365.942378 | -365.933242 | -365.932298 | -365.976144 | 35.06 | CC1CC2(CN2)C1C#C | C#CC1C(C)CC12CN2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CN2 | 121.183 | 36.8377 | 0.6176 | 1 | 1 |
25,687 | 6.13149 | 0.71581 | 0.64614 | 2.1717 | 95.15 | -0.1887 | 0.0257 | 0.2145 | 1,749.4863 | 0.147323 | -364.842325 | -364.832683 | -364.831739 | -364.8788 | 33.971 | CC#CC1=CNC(C)=C1 | CC#Cc1c[nH]c(C)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 119.167 | 38.0817 | 1.69452 | 0 | 1 |
55,174 | 2.90472 | 1.45821 | 1.33098 | 3.3305 | 67.68 | -0.2423 | -0.0158 | 0.2265 | 1,027.2965 | 0.134089 | -458.92873 | -458.920365 | -458.91942 | -458.962774 | 30.035 | CC(=O)C1OC2COC12 | CC(=O)C1OC2COC21 | false | CC(C)C1CC2CCC21 | C1OC2COC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
116,605 | 2.90527 | 0.9696 | 0.90101 | 2.0185 | 86.36 | -0.2453 | 0.035 | 0.2803 | 1,476.1035 | 0.192255 | -404.359197 | -404.348772 | -404.347828 | -404.395415 | 37.441 | CCN=C1OCC1(C)C | CCN=C1OCC1(C)C | true | CCCC1CCC1(C)C | N=C1CCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
30,110 | 3.82938 | 1.07589 | 1.03403 | 4.4493 | 75.57 | -0.2201 | 0.0193 | 0.2394 | 1,206.6414 | 0.137336 | -418.025865 | -418.017878 | -418.016934 | -418.059039 | 29.671 | CC1OC1C1=CN=CN1 | CC1OC1c1cnc[nH]1 | false | CC1CC1C1CCCC1 | c1ncc(C2CO2)[nH]1 | 124.143 | 31.8757 | 0.8695 | 2 | 1 |
58,987 | 3.35377 | 0.88745 | 0.84777 | 1.6196 | 88.82 | -0.2323 | 0.0253 | 0.2576 | 1,527.2847 | 0.205052 | -388.312683 | -388.302572 | -388.301628 | -388.347915 | 37.798 | CC(O)C1=CC(C)CC1 | CC1C=C(C(C)O)CC1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
83,209 | 2.59043 | 1.5377 | 1.27367 | 4.7551 | 75.24 | -0.2741 | 0.0165 | 0.2906 | 1,049.6326 | 0.148788 | -401.95116 | -401.943055 | -401.942111 | -401.983808 | 30.641 | CC1C2COC(C#N)C12 | CC1C2COC(C#N)C12 | true | CCC1CCC2C(C)C12 | C1OCC2CC12 | 123.155 | 31.497 | 0.79088 | 2 | 0 |
40,304 | 4.92516 | 0.65019 | 0.64249 | 1.4873 | 84.28 | -0.2409 | 0.0175 | 0.2583 | 1,794.0477 | 0.147864 | -401.861697 | -401.852796 | -401.851852 | -401.897615 | 31.202 | C1NC1C#CC1CCO1 | C(#CC1CCO1)C1CN1 | false | C1CC(CCC2CC2)C1 | C(#CC1CCO1)C1CN1 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
104,590 | 2.23823 | 1.26076 | 1.05298 | 1.6336 | 78.92 | -0.2601 | 0.0163 | 0.2764 | 1,294.6378 | 0.179417 | -424.259104 | -424.248771 | -424.247827 | -424.295226 | 37.062 | CCC1(CC1)OC(C)=O | CCC1(OC(C)=O)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 128.171 | 34.022 | 1.4921 | 2 | 0 |
46,030 | 3.27006 | 1.29321 | 0.96709 | 5.4047 | 69.24 | -0.2398 | -0.0702 | 0.1696 | 1,139.6921 | 0.100485 | -436.696947 | -436.688822 | -436.687877 | -436.73014 | 29.657 | O=C1NCC(C#C)C1=O | C#CC1CNC(=O)C1=O | false | CCC1CCC(C)C1C | O=C1CCNC1=O | 123.111 | 30.3397 | -1.0653 | 2 | 1 |
49,550 | 3.67387 | 1.34294 | 1.21552 | 2.6622 | 76.19 | -0.2241 | -0.0263 | 0.1978 | 1,055.8209 | 0.148945 | -401.920935 | -401.913555 | -401.912611 | -401.953054 | 28.898 | O=CC1C2CN1CC=C2 | O=CC1C2C=CCN1C2 | false | CCC1C2CCCC1C2 | C1=CC2CN(C1)C2 | 123.155 | 34.055 | 0.0555 | 2 | 0 |
46,385 | 3.78568 | 0.96006 | 0.81466 | 2.513 | 74.78 | -0.2433 | 0.0343 | 0.2776 | 1,392.826 | 0.147529 | -439.080913 | -439.07224 | -439.071296 | -439.115803 | 30.756 | O=C1CCN1CC1CO1 | O=C1CCN1CC1CO1 | true | CC1CCC1CC1CC1 | O=C1CCN1CC1CO1 | 127.143 | 30.937 | -0.3825 | 2 | 0 |
23,312 | 3.16599 | 1.2318 | 0.97076 | 2.0242 | 72.07 | -0.238 | 0.0032 | 0.2411 | 1,185.2079 | 0.136822 | -455.083948 | -455.075925 | -455.074981 | -455.116713 | 31.143 | ON=C1CC(O)C2NC12 | ON=C1CC(O)C2NC12 | true | CCC1CC(C)C2CC12 | N=C1CCC2NC12 | 128.131 | 30.557 | -1.0784 | 4 | 3 |
104,339 | 2.96589 | 1.24508 | 1.11365 | 1.054 | 86.51 | -0.2404 | 0.0266 | 0.2671 | 1,238.7532 | 0.20547 | -388.308328 | -388.298951 | -388.298007 | -388.341823 | 36.689 | CCC1(C)CC=CCO1 | CCC1(C)CC=CCO1 | true | CCC1(C)CCCCC1 | C1=CCOCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
53,983 | 2.7518 | 1.11422 | 0.9598 | 0.5804 | 69.43 | -0.257 | -0.0038 | 0.2531 | 1,263.7865 | 0.144308 | -476.286963 | -476.276702 | -476.275758 | -476.322417 | 36.639 | CC(C)(OC=O)C(N)=O | CC(C)(OC=O)C(N)=O | true | CCCC(C)(C)C(C)C | 131.131 | 30.4224 | -0.5767 | 3 | 1 | |
88,396 | 2.11839 | 1.38117 | 1.16745 | 1.9368 | 83.03 | -0.2296 | -0.0264 | 0.2032 | 1,215.3492 | 0.190959 | -404.323733 | -404.313316 | -404.312372 | -404.35892 | 38.376 | CN1CC1C(C)(C)C=O | CN1CC1C(C)(C)C=O | true | CCC(C)(C)C1CC1C | C1CN1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
106,832 | 2.11942 | 1.43365 | 1.00078 | 1.0031 | 82.71 | -0.215 | 0.0558 | 0.2708 | 1,286.3221 | 0.193746 | -404.308247 | -404.298443 | -404.297499 | -404.342973 | 36.602 | CCC12CCC1(CO)N2 | CCC12CCC1(CO)N2 | true | CCC12CCC1(CC)C2 | C1CC2NC12 | 127.187 | 35.2085 | 0.2633 | 2 | 2 |
13,247 | 7.81218 | 0.90234 | 0.8434 | 4.856 | 65.78 | -0.2423 | -0.0181 | 0.2242 | 1,304.7437 | 0.117236 | -399.797464 | -399.78942 | -399.788476 | -399.831686 | 27.17 | O=CCN=C1CCO1 | O=CCN=C1CCO1 | true | CCCCC1CCC1 | N=C1CCO1 | 113.116 | 28.935 | 0.0041 | 3 | 0 |
2,341 | 5.38372 | 1.40548 | 1.23858 | 0.8187 | 64.67 | -0.2226 | 0.0765 | 0.2991 | 989.5541 | 0.159134 | -326.934805 | -326.926564 | -326.92562 | -326.967473 | 29.392 | CN1CC1CCO | CN1CC1CCO | true | CCCC1CC1C | C1CN1 | 101.149 | 28.1208 | -0.3172 | 2 | 1 |
28,086 | 6.24483 | 0.81451 | 0.74389 | 5.0458 | 66.22 | -0.2033 | 0.0077 | 0.211 | 1,413.1237 | 0.100303 | -473.867279 | -473.858949 | -473.858005 | -473.90082 | 29.987 | OC1=CC(OC=O)=CN1 | O=COc1c[nH]c(O)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 127.099 | 29.1495 | 0.2555 | 3 | 2 |
64,055 | 2.30724 | 1.79175 | 1.2966 | 3.4797 | 73.46 | -0.2268 | -0.0136 | 0.2132 | 1,021.7085 | 0.148213 | -439.141378 | -439.133022 | -439.132078 | -439.173766 | 32.863 | CC1(O)CC=CNC1=O | CC1(O)CC=CNC1=O | true | CC1CCCCC1(C)C | O=C1CCC=CN1 | 127.143 | 32.5235 | -0.229 | 2 | 2 |
95,526 | 2.16389 | 1.54533 | 1.119 | 0.7155 | 89.55 | -0.2424 | 0.0198 | 0.2622 | 1,190.4806 | 0.182836 | -349.944096 | -349.935139 | -349.934195 | -349.977331 | 35.073 | CC1CCC=CC1C#C | C#CC1C=CCCC1C | false | CCC1CCCCC1C | C1=CCCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
133,065 | 2.98984 | 1.14506 | 0.88569 | 2.3535 | 78.12 | -0.2507 | -0.0289 | 0.2218 | 1,291.4044 | 0.136736 | -426.03911 | -426.031137 | -426.030193 | -426.072393 | 29.791 | CCC1=CN=CC(F)=C1 | CCc1cncc(F)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 125.146 | 33.573 | 1.7831 | 1 | 0 |
88,901 | 4.28034 | 0.68266 | 0.62784 | 5.3771 | 87.21 | -0.2437 | -0.0406 | 0.2031 | 1,730.6132 | 0.135062 | -380.823662 | -380.814412 | -380.813468 | -380.858807 | 32.798 | CN1CC1CC#CC#N | CN1CC1CC#CC#N | true | CCCCCC1CC1C | C1CN1 | 120.155 | 34.424 | 0.21748 | 2 | 0 |
113,721 | 3.47956 | 0.85395 | 0.74752 | 1.3259 | 85.79 | -0.2613 | 0.0332 | 0.2945 | 1,579.403 | 0.179771 | -387.039114 | -387.028639 | -387.027695 | -387.07507 | 38.321 | CCC1CC1C(O)C#C | C#CC(O)C1CC1CC | false | CCC(C)C1CC1CC | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
110,700 | 2.50912 | 1.44595 | 1.24944 | 2.3456 | 79.89 | -0.2208 | -0.0027 | 0.2181 | 1,121.7822 | 0.170852 | -403.115491 | -403.10675 | -403.105806 | -403.148869 | 33.475 | CCN1C2C=CC(O)C12 | CCN1C2C=CC(O)C21 | false | CCC1C2CCC(C)C12 | C1=CC2NC2C1 | 125.171 | 35.1028 | -0.0102 | 2 | 1 |
33,000 | 5.20195 | 0.9056 | 0.77883 | 4.2489 | 83.48 | -0.2229 | -0.0148 | 0.2081 | 1,455.1171 | 0.150162 | -398.195413 | -398.186873 | -398.185928 | -398.230001 | 30.758 | CCNC1=NC=NC=C1 | CCNc1ccncn1 | false | CCCC1CCCCC1 | c1cncnc1 | 123.159 | 36.1957 | 0.9084 | 3 | 1 |
15,473 | 3.38767 | 1.8019 | 1.2516 | 2.3417 | 67.18 | -0.2253 | -0.0259 | 0.1994 | 935.3085 | 0.118906 | -362.64072 | -362.633239 | -362.632295 | -362.672729 | 27.863 | O=C1CNCC1C#C | C#CC1CNCC1=O | false | CCC1CCCC1C | O=C1CCNC1 | 109.128 | 30.1997 | -0.5919 | 2 | 1 |
131,606 | 2.77149 | 1.33015 | 0.93246 | 4.9472 | 66.26 | -0.2527 | -0.001 | 0.2517 | 1,186.3274 | 0.125606 | -471.18978 | -471.181502 | -471.180558 | -471.222968 | 30.406 | OCC(O)C1=CN=NN1 | OCC(O)c1cnn[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 129.119 | 28.4283 | -1.1696 | 4 | 3 |
26,756 | 3.10901 | 1.52876 | 1.04742 | 1.9492 | 73.01 | -0.1859 | 0.0382 | 0.2241 | 1,095.5036 | 0.126263 | -434.062252 | -434.054055 | -434.053111 | -434.095342 | 30.061 | NC1=C(O)N=C2CCN12 | Nc1c(O)nc2n1CC2 | false | CC1CC2CCC2C1C | c1cn2c(n1)CC2 | 125.131 | 32.0082 | -0.273 | 4 | 2 |
111,951 | 2.81305 | 1.29803 | 0.99927 | 2.3474 | 70.74 | -0.249 | -0.0543 | 0.1947 | 1,169.6462 | 0.135779 | -458.98405 | -458.97543 | -458.974485 | -459.017653 | 31.818 | OCC1C=CC(=O)C1O | O=C1C=CC(CO)C1O | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 128.127 | 30.7296 | -0.9053 | 3 | 2 |
11,093 | 9.00151 | 1.08002 | 1.03315 | 2.312 | 60.02 | -0.3145 | -0.0429 | 0.2716 | 1,047.3452 | 0.084044 | -377.514314 | -377.507124 | -377.50618 | -377.546743 | 24.612 | N#CC1CC(O1)C#N | N#CC1CC(C#N)O1 | false | CCC1CC(CC)C1 | C1COC1 | 108.1 | 24.504 | 0.19106 | 3 | 0 |
55,302 | 2.47813 | 1.50542 | 1.06362 | 4.23 | 75.9 | -0.2323 | 0.0264 | 0.2587 | 1,151.6905 | 0.159991 | -419.204173 | -419.195264 | -419.19432 | -419.238157 | 33.417 | NC(=O)C1CCC11CN1 | NC(=O)C1CCC12CN2 | false | CC(C)C1CCC12CC2 | C1CC2(C1)CN2 | 126.159 | 32.6521 | -0.7763 | 2 | 2 |
871 | 6.9795 | 2.09462 | 1.62747 | 2.6666 | 56.19 | -0.1933 | 0.0472 | 0.2404 | 727.3056 | 0.102709 | -340.676441 | -340.669701 | -340.668757 | -340.70692 | 24.382 | CC1=NC=C(O)N1 | Cc1ncc(O)[nH]1 | false | CC1CCC(C)C1 | c1c[nH]cn1 | 98.105 | 24.9895 | 0.42372 | 2 | 2 |
92,218 | 3.2189 | 1.71914 | 1.60766 | 2.4049 | 73.32 | -0.2394 | 0.088 | 0.3274 | 926.9257 | 0.162061 | -423.017867 | -423.011166 | -423.010221 | -423.048631 | 28.117 | CC1OC2OC3CC2C13 | CC1OC2OC3CC2C13 | true | CC1CC2CC3CC2C13 | C1OC2OC3CC2C13 | 126.155 | 30.805 | 0.7661 | 2 | 0 |
126,006 | 3.08067 | 1.56348 | 1.08645 | 4.1925 | 74.72 | -0.2034 | 0.011 | 0.2145 | 1,084.5391 | 0.138582 | -417.997113 | -417.98969 | -417.988746 | -418.029049 | 28.646 | CC1CNC2=C1C=NO2 | CC1CNc2oncc21 | false | CC1CCC2CCCC12 | c1noc2c1CCN2 | 124.143 | 33.4077 | 1.2036 | 3 | 1 |
51,613 | 6.61349 | 0.72222 | 0.70638 | 4.2468 | 76.02 | -0.2602 | 0.0194 | 0.2796 | 1,587.0894 | 0.146246 | -439.04474 | -439.036047 | -439.035103 | -439.079497 | 31.588 | N=COC1CC2(CO2)C1 | N=COC1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CO2 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
48,585 | 3.20187 | 1.52639 | 1.32124 | 2.8494 | 75.65 | -0.2456 | -0.0291 | 0.2165 | 1,000.403 | 0.149079 | -401.897417 | -401.890332 | -401.889387 | -401.929086 | 28.54 | O=CC12CC(C1)C1CN21 | O=CC12CC(C1)C1CN12 | false | CCC12CC(C1)C1CC12 | C1C2CC1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
59,764 | 2.43363 | 1.30846 | 0.93264 | 2.6275 | 81.1 | -0.2472 | 0.0584 | 0.3056 | 1,323.461 | 0.206645 | -425.444994 | -425.435512 | -425.434567 | -425.479276 | 36.842 | CC(O)C1CCCC1O | CC(O)C1CCCC1O | true | CC(C)C1CCCC1C | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
48,069 | 3.61194 | 1.12073 | 0.99183 | 4.3703 | 74.4 | -0.243 | -0.0948 | 0.1482 | 1,204.4525 | 0.134915 | -421.783502 | -421.775335 | -421.774391 | -421.817743 | 29.663 | O=CC(=O)C12CC(C1)C2 | O=CC(=O)C12CC(C1)C2 | true | CCC(C)C12CC(C1)C2 | C1C2CC1C2 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
52,914 | 2.31533 | 1.11753 | 0.85177 | 3.9694 | 78.39 | -0.271 | 0.0046 | 0.2755 | 1,380.0141 | 0.122426 | -400.70801 | -400.698393 | -400.697448 | -400.745973 | 32.127 | CC#CC1(COC1)C#N | CC#CC1(C#N)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 121.139 | 32.315 | 0.54988 | 2 | 0 |
9,109 | 7.14202 | 0.93501 | 0.83101 | 4.0215 | 63.11 | -0.2905 | -0.0905 | 0.1999 | 1,284.733 | 0.081584 | -414.680172 | -414.671981 | -414.671037 | -414.713653 | 26.921 | CN=COC(=O)C#N | CN=COC(=O)C#N | true | CCCCC(C)CC | 112.088 | 26.121 | -0.28872 | 4 | 0 | |
2,676 | 19.62795 | 0.7952 | 0.77157 | 4.3058 | 61.77 | -0.2653 | -0.06 | 0.2053 | 1,356.4654 | 0.099298 | -344.425164 | -344.416864 | -344.41592 | -344.459221 | 26.473 | OCCC#CC=O | O=CC#CCCO | false | CCCCCCC | 98.101 | 25.5428 | -0.4289 | 2 | 1 |
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