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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
39,339 | 2.86983 | 1.75838 | 1.31434 | 1.1991 | 73.75 | -0.2319 | 0.0846 | 0.3165 | 991.3803 | 0.161878 | -423.011074 | -423.003845 | -423.002901 | -423.042781 | 28.623 | C1C2OCC3COCC123 | C1OCC23CC2OCC13 | false | C1CC2CCC3CC23C1 | C1OCC23CC2OCC13 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
28,444 | 3.09931 | 1.31324 | 0.92775 | 1.4675 | 79.9 | -0.2049 | 0.011 | 0.2159 | 1,216.2216 | 0.136306 | -421.904004 | -421.895669 | -421.894725 | -421.936427 | 32.469 | CC1=CC=C(O)C=C1O | Cc1ccc(O)cc1O | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 124.139 | 34.5086 | 1.40622 | 2 | 2 |
74,632 | 2.88248 | 1.48456 | 1.33343 | 0.3516 | 88.51 | -0.2076 | 0.017 | 0.2246 | 1,096.0169 | 0.18286 | -349.917998 | -349.909935 | -349.908991 | -349.949997 | 32.714 | CC1=CC2C3CC2(C)C13 | CC1=CC2C3CC2(C)C13 | true | CC1CC2C3CC2(C)C13 | C1=CC2C3CC2C13 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
74,955 | 3.15332 | 1.60731 | 1.42582 | 1.3153 | 71.54 | -0.2481 | 0.0213 | 0.2694 | 981.251 | 0.15027 | -439.119682 | -439.11246 | -439.111516 | -439.15123 | 28.539 | CC1=NC2COC(C2)O1 | CC1=NC2COC(C2)O1 | true | CC1CC2CCC(C1)C2 | C1=NC2COC(C2)O1 | 127.143 | 32.339 | 0.55 | 3 | 0 |
29,444 | 3.1004 | 1.59269 | 1.06603 | 1.8602 | 85.56 | -0.1781 | 0.0181 | 0.1961 | 1,113.4333 | 0.150049 | -364.862927 | -364.855307 | -364.854363 | -364.894653 | 30.329 | CC1=CCC2=C1C=CN2 | CC1=CCc2[nH]ccc21 | false | CC1CCC2CCCC12 | C1=Cc2cc[nH]c2C1 | 119.167 | 38.1477 | 1.9741 | 0 | 1 |
85,880 | 2.01539 | 1.60658 | 1.16244 | 5.3521 | 79.52 | -0.2729 | 0.0295 | 0.3025 | 1,159.492 | 0.169055 | -403.163013 | -403.153288 | -403.152344 | -403.197038 | 36.526 | CC1CC(C)(O)C1C#N | CC1CC(C)(O)C1C#N | true | CCC1C(C)CC1(C)C | C1CCC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
123,688 | 4.23432 | 1.62793 | 1.27782 | 4.6199 | 66.44 | -0.2574 | -0.0146 | 0.2428 | 914.9643 | 0.104476 | -432.841675 | -432.835712 | -432.834768 | -432.872084 | 23.438 | C1C2OC2C2=CN=NN12 | c1nnn2c1C1OC1C2 | false | C1CC2CC3CC3C2C1 | c1nnn2c1C1OC1C2 | 123.115 | 27.636 | -0.2684 | 4 | 0 |
130,008 | 5.54372 | 1.34508 | 1.08347 | 4.1015 | 62.63 | -0.2195 | -0.0093 | 0.2102 | 999.2254 | 0.079951 | -468.79047 | -468.784037 | -468.783093 | -468.821171 | 24.821 | NC1=NC2=C(ON=C2)O1 | Nc1nc2cnoc2o1 | false | CC1CC2CCCC2C1 | c1nc2cnoc2o1 | 125.087 | 28.4824 | 0.398 | 5 | 1 |
93,812 | 2.93681 | 1.27434 | 0.94424 | 3.2121 | 76.28 | -0.2269 | -0.0279 | 0.199 | 1,255.8304 | 0.171327 | -440.303072 | -440.294359 | -440.293415 | -440.336239 | 33.434 | CN1CCC(O)C(=O)C1 | CN1CCC(O)C(=O)C1 | true | CC1CCC(C)C(C)C1 | O=C1CCCNC1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
50,927 | 2.24663 | 1.15743 | 0.80149 | 2.1864 | 69.11 | -0.2812 | -0.0087 | 0.2725 | 1,353.7599 | 0.108908 | -457.710303 | -457.701087 | -457.700143 | -457.745915 | 31.531 | O=COC(C#C)C1CO1 | C#CC(OC=O)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 126.111 | 29.51 | -0.44 | 3 | 0 |
131,057 | 3.86885 | 1.09903 | 0.9231 | 3.3556 | 63.3 | -0.2672 | -0.0417 | 0.2255 | 1,190.6958 | 0.101165 | -470.003211 | -469.995288 | -469.994343 | -470.036964 | 27.654 | O=CNCC1=CON=N1 | O=CNCc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 127.103 | 27.2017 | -0.6844 | 4 | 1 |
16,275 | 3.76216 | 1.86527 | 1.39485 | 2.7217 | 60.97 | -0.2555 | -0.0551 | 0.2004 | 843.459 | 0.094596 | -398.575898 | -398.568983 | -398.568039 | -398.607218 | 25.074 | O=CC12NC1CC2=O | O=CC12NC1CC2=O | true | CCC12CC1CC2C | O=C1CC2NC12 | 111.1 | 25.3427 | -1.1313 | 3 | 1 |
84,518 | 2.72696 | 1.827 | 1.44024 | 2.4254 | 71.97 | -0.236 | -0.0137 | 0.2223 | 941.8818 | 0.136373 | -421.771799 | -421.764515 | -421.763571 | -421.803155 | 29.38 | OC1C=CC23CCC12O3 | OC1C=CC23CCC12O3 | true | CC1CCC23CCC12C3 | C1=CC23CCC2(C1)O3 | 124.139 | 30.9278 | 0.2187 | 2 | 1 |
78,834 | 2.52007 | 1.716 | 1.31787 | 1.6754 | 74.63 | -0.2428 | -0.0301 | 0.2128 | 1,010.7846 | 0.147624 | -401.894084 | -401.886219 | -401.885275 | -401.926638 | 29.737 | CC1C2C3C(C=O)C1N23 | CC1C2C(C=O)C3C1N23 | false | CCC1C2C(C)C3C1C23 | C1C2CC3C1N23 | 123.155 | 31.921 | -0.1138 | 2 | 0 |
62,672 | 3.02165 | 1.37565 | 1.19031 | 1.7069 | 78.72 | -0.2445 | 0.0713 | 0.3159 | 1,118.3752 | 0.169897 | -403.091318 | -403.082589 | -403.081645 | -403.123851 | 34.695 | CC1(O)C2C3NC3(C)C12 | CC1(O)C2C3NC3(C)C21 | false | CC1(C)C2C3CC3(C)C21 | C1C2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
113,787 | 2.8728 | 1.0201 | 1.00497 | 2.6551 | 82.85 | -0.2448 | 0.0719 | 0.3167 | 1,376.1536 | 0.192864 | -404.309465 | -404.299629 | -404.298685 | -404.344383 | 36.628 | CCC1NC1C1(C)CO1 | CCC1NC1C1(C)CO1 | true | CCC1CC1C1(C)CC1 | C1NC1C1CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
104,847 | 1.80346 | 1.38838 | 1.16106 | 1.2489 | 88.26 | -0.2511 | 0.076 | 0.3271 | 1,303.0086 | 0.227556 | -389.488416 | -389.47773 | -389.476785 | -389.523543 | 40.456 | CCC1(CC)CCC1O | CCC1(CC)CCC1O | true | CCC1(CC)CCC1C | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
59,490 | 2.48828 | 1.06074 | 0.81929 | 1.3043 | 84.05 | -0.2609 | 0.0459 | 0.3068 | 1,459.1908 | 0.179246 | -387.045414 | -387.035085 | -387.034141 | -387.081262 | 37.875 | CC(C)C1OC1CC#C | C#CCC1OC1C(C)C | false | CCCC1CC1C(C)C | C1CO1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
44,147 | 3.09018 | 1.40206 | 1.238 | 3.6508 | 69.18 | -0.2427 | -0.0226 | 0.22 | 1,034.3913 | 0.12375 | -437.816644 | -437.809081 | -437.808137 | -437.849436 | 28.375 | O=C1CN2C(C3CO3)C12 | O=C1CN2C1C2C1CO1 | false | CC1CC2C1C2C1CC1 | O=C1CN2C1C2C1CO1 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
32,938 | 5.93758 | 0.83661 | 0.7435 | 0.2619 | 76.75 | -0.2096 | 0.03 | 0.2396 | 1,551.5199 | 0.147157 | -439.130197 | -439.121135 | -439.120191 | -439.164648 | 32.16 | CCOC1=NC=C(C)O1 | CCOc1ncc(C)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 127.143 | 32.409 | 1.38172 | 3 | 0 |
14,423 | 4.18441 | 1.85954 | 1.66476 | 0.871 | 63.62 | -0.2282 | 0.0676 | 0.2958 | 822.7974 | 0.13009 | -383.664334 | -383.657449 | -383.656504 | -383.694969 | 27.265 | CC1C2C3OC1C23O | CC1C2OC3C1C23O | false | CC1C2CC3C1C23C | C1C2OC3C1C23 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
114,541 | 3.50239 | 1.19168 | 1.06661 | 2.6782 | 77.83 | -0.2435 | 0.0796 | 0.3231 | 1,201.4087 | 0.185026 | -424.211864 | -424.203959 | -424.203015 | -424.244306 | 31.822 | OCC1CC2CC(C2)O1 | OCC1CC2CC(C2)O1 | true | CCC1CC2CC(C1)C2 | C1CC2CC(C2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
62,331 | 4.13468 | 1.27747 | 1.13843 | 3.8758 | 73.14 | -0.2344 | 0.0127 | 0.2471 | 1,064.237 | 0.123805 | -400.67265 | -400.664999 | -400.664055 | -400.704473 | 30.149 | OC1(C#N)C2C3CC3C12 | N#CC1(O)C2C3CC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1CC21 | 121.139 | 29.1398 | 0.13678 | 2 | 1 |
121,020 | 3.09878 | 0.9237 | 0.76933 | 1.6122 | 86.95 | -0.2495 | 0.0124 | 0.262 | 1,566.4715 | 0.205882 | -388.307467 | -388.297677 | -388.296733 | -388.342572 | 36.696 | CCCC1CC=CC1O | CCCC1CC=CC1O | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
100,421 | 2.66555 | 0.98953 | 0.8218 | 1.9518 | 79.22 | -0.2296 | -0.014 | 0.2155 | 1,468.1598 | 0.167313 | -440.310888 | -440.300031 | -440.299087 | -440.348007 | 37.281 | COC(C)=NCC(C)=O | COC(C)=NCC(C)=O | true | CCC(C)CCC(C)C | 129.159 | 35.666 | 0.6402 | 3 | 0 | |
89,596 | 4.30088 | 0.91989 | 0.88523 | 4.6377 | 80.28 | -0.2411 | 0.0258 | 0.2669 | 1,370.018 | 0.159425 | -382.045829 | -382.037063 | -382.036118 | -382.07965 | 32.839 | CC1CC2(CC#N)NC12 | CC1CC2(CC#N)NC12 | true | CCCC12CC(C)C1C2 | C1CC2NC12 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
65,234 | 2.778 | 1.247 | 1.10537 | 1.4691 | 76.18 | -0.2415 | -0.0262 | 0.2152 | 1,183.7373 | 0.158784 | -419.172368 | -419.163515 | -419.162571 | -419.206328 | 33.088 | CC1(CN1)C1NCC1=O | CC1(C2NCC2=O)CN1 | false | CC1CCC1C1(C)CC1 | O=C1CNC1C1CN1 | 126.159 | 33.2054 | -1.1108 | 3 | 2 |
62,866 | 2.81165 | 1.86088 | 1.462 | 3.3382 | 77.66 | -0.2333 | 0.0729 | 0.3061 | 963.3754 | 0.173086 | -403.095296 | -403.088072 | -403.087128 | -403.126382 | 30.93 | CC1(O)C2CC1C1NC21 | CC1(O)C2CC1C1NC12 | false | CC1(C)C2CC1C1CC12 | C1C2CC1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
24,286 | 4.01913 | 1.52693 | 1.20083 | 2.182 | 74.33 | -0.2154 | 0.019 | 0.2344 | 991.9813 | 0.12818 | -400.748426 | -400.742173 | -400.741229 | -400.778918 | 25.848 | C1C2NC2C2=COC=C12 | c1occ2c1CC1NC21 | false | C1CC2CC3CC3C2C1 | c1occ2c1CC1NC21 | 121.139 | 32.0767 | 0.8486 | 2 | 1 |
100,473 | 4.6957 | 0.57866 | 0.54096 | 2.0554 | 90.74 | -0.245 | 0.0293 | 0.2742 | 2,095.4748 | 0.180151 | -387.045272 | -387.034702 | -387.033758 | -387.082706 | 37.099 | CCC(C)C#CC1CO1 | CCC(C)C#CC1CO1 | true | CCC(C)CCC1CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
481 | 6.49682 | 3.64898 | 2.93229 | 1.8535 | 53.26 | -0.2442 | 0.0955 | 0.3397 | 508.8551 | 0.119394 | -270.401391 | -270.39568 | -270.394736 | -270.430118 | 21.539 | CC12CCC1O2 | CC12CCC1O2 | true | CC12CCC1C2 | C1CC2OC12 | 84.118 | 22.512 | 0.9377 | 1 | 0 |
23,242 | 2.45119 | 1.34672 | 1.08295 | 1.1039 | 83.49 | -0.2289 | 0.0137 | 0.2426 | 1,212.468 | 0.169652 | -403.083832 | -403.074592 | -403.073647 | -403.117433 | 35.171 | CC1C2C1C(=NO)C2C | CC1C(=NO)C2C(C)C12 | false | CCC1C(C)C2C(C)C12 | N=C1CC2CC12 | 125.171 | 34.5295 | 1.3484 | 2 | 1 |
89,501 | 2.85526 | 1.44216 | 1.209 | 1.2034 | 85.73 | -0.2244 | 0.0097 | 0.2341 | 1,143.5011 | 0.181933 | -387.076545 | -387.067914 | -387.06697 | -387.109332 | 34.107 | CC1OC2(C)CCC2=C1 | CC1C=C2CCC2(C)O1 | false | CC1CC2CCC2(C)C1 | C1=C2CCC2OC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
106,549 | 1.91888 | 1.60119 | 1.15088 | 2.1721 | 78.94 | -0.2418 | 0.0784 | 0.3202 | 1,195.8223 | 0.180835 | -424.161342 | -424.15191 | -424.150966 | -424.19522 | 35.843 | CC1C2OC1(CO)C2C | CC1C2OC1(CO)C2C | true | CCC12CC(C1C)C2C | C1C2CC1O2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
115,352 | 2.05601 | 1.47475 | 1.20938 | 0.5752 | 81.41 | -0.2545 | 0.0786 | 0.3331 | 1,213.8048 | 0.205323 | -425.438791 | -425.428736 | -425.427791 | -425.474032 | 36.846 | COC1OCC(C)C1C | COC1OCC(C)C1C | true | CCC1CCC(C)C1C | C1CCOC1 | 130.187 | 35.077 | 1.2613 | 2 | 0 |
20,251 | 3.69227 | 3.11366 | 2.45564 | 0.4929 | 61.58 | -0.2392 | 0.0556 | 0.2948 | 625.3126 | 0.122369 | -362.600668 | -362.59574 | -362.594796 | -362.629361 | 21.21 | C1C2C3C4OC1C4N23 | C1C2OC3C2N2C1C32 | false | C1C2CC3C4C1C2C34 | C1C2OC3C2N2C1C32 | 109.128 | 26.481 | -0.4075 | 2 | 0 |
124,095 | 3.71025 | 1.60963 | 1.15834 | 2.5759 | 63.08 | -0.2351 | -0.0178 | 0.2172 | 969.4792 | 0.103596 | -473.799824 | -473.793472 | -473.792528 | -473.830706 | 24.537 | C1OCC2=C(O1)C=NO2 | c1noc2c1OCOC2 | false | C1CCC2CCCC2C1 | c1noc2c1OCOC2 | 127.099 | 26.787 | 0.5411 | 4 | 0 |
96,230 | 2.48917 | 1.64861 | 1.10831 | 3.9686 | 71.77 | -0.2536 | -0.0553 | 0.1983 | 1,079.9175 | 0.136318 | -458.972711 | -458.964781 | -458.963837 | -459.005526 | 30.148 | OC1COCC=CC1=O | O=C1C=CCOCC1O | false | CC1CCCCCC1C | O=C1C=CCOCC1 | 128.127 | 30.9728 | -0.4972 | 3 | 1 |
38,615 | 2.67019 | 2.2302 | 1.63408 | 1.8788 | 73.77 | -0.2349 | 0.0805 | 0.3154 | 867.0729 | 0.151396 | -401.890724 | -401.88448 | -401.883536 | -401.920946 | 26.73 | C1C2NC22COC3C1C23 | C1C2C3OCC4(NC14)C23 | false | C1CC23CC2CC2C1C23 | C1C2C3OCC4(NC14)C23 | 123.155 | 30.9917 | -0.2545 | 2 | 1 |
4,617 | 5.59783 | 1.5842 | 1.23476 | 3.5657 | 66.11 | -0.2023 | -0.0477 | 0.1547 | 899.8678 | 0.096478 | -398.62284 | -398.616217 | -398.615273 | -398.653502 | 25.471 | OC1=COC(=N)C=C1 | N=c1ccc(O)co1 | false | CC1CCC(C)CC1 | N=c1cccco1 | 111.1 | 26.2275 | 0.46467 | 3 | 2 |
125,719 | 3.23726 | 1.49781 | 1.03052 | 2.9743 | 65.21 | -0.2844 | -0.0942 | 0.1902 | 1,069.392 | 0.087475 | -489.885193 | -489.877291 | -489.876347 | -489.918645 | 28.132 | CC1=NOC(=N)OC1=O | Cc1noc(=N)oc1=O | false | CC1CCC(C)C(C)C1 | N=c1oncc(=O)o1 | 128.087 | 25.6307 | -0.58431 | 5 | 1 |
4,677 | 5.97723 | 1.33404 | 1.09809 | 4.9778 | 74.53 | -0.2233 | -0.0202 | 0.2032 | 1,024.5245 | 0.10898 | -341.650841 | -341.643526 | -341.642581 | -341.682628 | 26.513 | CC1=CC=C(N1)C#N | Cc1ccc(C#N)[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 106.128 | 30.2447 | 1.1948 | 1 | 1 |
109,309 | 2.09188 | 1.56076 | 1.06494 | 0.1263 | 92.55 | -0.2116 | 0.0309 | 0.2425 | 1,257.2397 | 0.206578 | -351.165786 | -351.156653 | -351.155709 | -351.199545 | 35.503 | CCC1=CCCC11CC1 | CCC1=CCCC12CC2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CC2 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
119,592 | 4.31336 | 0.92753 | 0.84613 | 1.6686 | 83.91 | -0.241 | 0.0064 | 0.2475 | 1,457.2289 | 0.182175 | -387.090147 | -387.081277 | -387.080333 | -387.124119 | 33.743 | CCCC12OC1CC=C2 | CCCC12C=CCC1O2 | false | CCCC12CCCC1C2 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
95,694 | 2.89552 | 1.19797 | 0.94216 | 4.5163 | 78.8 | -0.2565 | 0.0177 | 0.2742 | 1,293.9128 | 0.183921 | -424.279887 | -424.271197 | -424.270252 | -424.313184 | 33.456 | CC1CCOC(=O)CC1 | CC1CCOC(=O)CC1 | true | CC1CCCC(C)CC1 | O=C1CCCCCO1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
88,068 | 2.24018 | 1.44012 | 1.10168 | 2.7896 | 68.87 | -0.243 | -0.0342 | 0.2089 | 1,134.8095 | 0.133226 | -458.919215 | -458.910289 | -458.909345 | -458.95376 | 31.904 | OC1CC11COC1C=O | O=CC1OCC12CC2O | false | CCC1CCC12CC2C | C1CC12COC2 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
19,915 | 4.04535 | 1.89662 | 1.67169 | 2.4261 | 63.83 | -0.221 | 0.0528 | 0.2738 | 823.4615 | 0.129006 | -383.629473 | -383.622314 | -383.62137 | -383.661194 | 26.864 | COC1C2C3OC3C12 | COC1C2C3OC3C12 | true | CCC1C2C3CC3C12 | C1C2C1C1OC21 | 112.128 | 26.438 | 0.0284 | 2 | 0 |
56,703 | 2.73273 | 1.32791 | 1.01942 | 2.8533 | 78.67 | -0.2603 | 0.0095 | 0.2698 | 1,170.2363 | 0.134313 | -380.822619 | -380.81334 | -380.812396 | -380.856649 | 34.18 | CC(C#N)C1(CN1)C#C | C#CC1(C(C)C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 120.155 | 34.3437 | 0.12128 | 2 | 1 |
48,178 | 4.91828 | 0.59857 | 0.53887 | 0.6535 | 75.92 | -0.2548 | -0.0983 | 0.1565 | 1,923.9613 | 0.131408 | -421.813896 | -421.803703 | -421.802759 | -421.851157 | 34.641 | O=CC(=O)CCCC#C | C#CCCCC(=O)C=O | false | CCCCCC(C)CC | 124.139 | 33.755 | 0.5579 | 2 | 0 | |
86,012 | 2.37919 | 1.61845 | 1.28396 | 3.3297 | 69.33 | -0.2525 | -0.0504 | 0.2021 | 1,024.868 | 0.134747 | -458.975268 | -458.966818 | -458.965874 | -459.007987 | 32.344 | OC1CC(O)(C=O)C=C1 | O=CC1(O)C=CC(O)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 128.127 | 30.7776 | -0.7628 | 3 | 2 |
104,327 | 2.07809 | 1.48004 | 1.22271 | 1.4069 | 87.45 | -0.2213 | 0.0377 | 0.259 | 1,197.4588 | 0.204966 | -388.310799 | -388.300783 | -388.299839 | -388.345036 | 38.123 | CC1=CCCC1(C)CO | CC1=CCCC1(C)CO | true | CCC1(C)CCCC1C | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
22,373 | 3.14458 | 1.19397 | 1.00972 | 2.242 | 76.73 | -0.2452 | -0.0087 | 0.2365 | 1,212.5949 | 0.146203 | -439.00687 | -438.998319 | -438.997375 | -439.040132 | 32.319 | CC12COC1C(C2)=NO | CC12COC1C(=NO)C2 | false | CCC1CC2(C)CCC12 | N=C1CC2COC12 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
102,731 | 2.76472 | 0.92915 | 0.76177 | 1.9718 | 77.08 | -0.2547 | 0.0131 | 0.2678 | 1,512.9831 | 0.158297 | -419.176207 | -419.166404 | -419.165459 | -419.212017 | 34.223 | COC(CC1CN1)C#N | COC(C#N)CC1CN1 | false | CCC(CC)CC1CC1 | C1CN1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
91,260 | 3.73562 | 1.17487 | 0.96792 | 4.2269 | 77.07 | -0.2341 | -0.0407 | 0.1935 | 1,188.5335 | 0.13631 | -421.83105 | -421.823242 | -421.822298 | -421.863532 | 29.982 | OC1CC2CC(=O)C=C12 | O=C1C=C2C(O)CC2C1 | false | CC1CC2CC(C)C2C1 | O=C1C=C2CCC2C1 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
113,411 | 4.36003 | 1.01741 | 0.95605 | 2.139 | 76.27 | -0.2583 | 0.076 | 0.3343 | 1,278.7701 | 0.159411 | -422.944259 | -422.936238 | -422.935293 | -422.977201 | 31.125 | OCC1OC11C2CC1C2 | OCC1OC12C1CC2C1 | false | CCC1CC12C1CC2C1 | C1C2CC1C21CO1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
116,422 | 2.85499 | 1.31085 | 0.95042 | 5.0251 | 71.73 | -0.2565 | -0.0019 | 0.2545 | 1,227.1576 | 0.161004 | -460.208155 | -460.199798 | -460.198854 | -460.241566 | 31.509 | OCC1CCCOC1=O | O=C1OCCCC1CO | false | CCC1CCCCC1C | O=C1CCCCO1 | 130.143 | 30.7688 | -0.0681 | 3 | 1 |
114,572 | 2.81698 | 1.18586 | 0.96968 | 3.109 | 77.79 | -0.2616 | 0.0099 | 0.2715 | 1,260.0066 | 0.147068 | -401.92729 | -401.918667 | -401.917723 | -401.960798 | 32.055 | CCC1OC2CC12C#N | CCC1OC2CC12C#N | true | CCC1CC2CC12CC | C1OC2CC12 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
3,880 | 7.39742 | 2.3304 | 1.77513 | 3.6857 | 44.69 | -0.2229 | 0.031 | 0.2539 | 632.6095 | 0.068348 | -392.672883 | -392.666896 | -392.665952 | -392.702597 | 21.444 | NC1=NNC(=O)O1 | Nc1n[nH]c(=O)o1 | false | CC1CCC(C)C1 | O=c1[nH]nco1 | 101.065 | 21.5361 | -1.0549 | 4 | 2 |
53,319 | 5.02523 | 0.74307 | 0.72573 | 1.7082 | 86.41 | -0.2271 | 0.0309 | 0.258 | 1,651.1506 | 0.15709 | -385.831254 | -385.821759 | -385.820815 | -385.867863 | 33.97 | CC#CC1CC2(CC2)O1 | CC#CC1CC2(CC2)O1 | true | CCCC1CC2(CC2)C1 | C1CC2(CC2)O1 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
78,710 | 3.12905 | 1.60669 | 1.24737 | 1.6074 | 83.08 | -0.2088 | 0.0064 | 0.2152 | 1,071.9434 | 0.171706 | -365.982073 | -365.974228 | -365.973284 | -366.013772 | 31.829 | CC1C2N3C1C=CC23C | CC1C2C=CC3(C)C1N23 | false | CC1C2CCC3(C)C1C23 | C1=CC2C3CC1N23 | 121.183 | 36.124 | 1.0174 | 1 | 0 |
56,975 | 2.85807 | 1.24456 | 0.97458 | 1.9272 | 80.59 | -0.2527 | 0.0569 | 0.3095 | 1,241.2062 | 0.157332 | -385.81734 | -385.808448 | -385.807503 | -385.851058 | 33.735 | CC(C#C)C1CC2OC12 | C#CC(C)C1CC2OC21 | false | CCC(C)C1CC2CC21 | C1CC2OC12 | 122.167 | 34.765 | 1.043 | 1 | 0 |
40,803 | 3.74138 | 1.18458 | 0.98896 | 2.2264 | 76.94 | -0.2465 | 0.0216 | 0.2681 | 1,214.6344 | 0.159945 | -423.003757 | -422.995723 | -422.994779 | -423.036784 | 30.495 | C1OC1C1CC=CCO1 | C1=CCC(C2CO2)OC1 | false | C1CCC(C2CC2)CC1 | C1=CCC(C2CO2)OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
43,509 | 2.50422 | 1.47085 | 1.04363 | 1.351 | 69.88 | -0.2632 | -0.0512 | 0.212 | 1,108.0502 | 0.099063 | -436.677983 | -436.669825 | -436.668881 | -436.711791 | 29.656 | N=C1CC(=O)C(O1)C#C | C#CC1OC(=N)CC1=O | false | CCC1CC(C)CC1C | N=C1CC(=O)CO1 | 123.111 | 31.0567 | -0.04513 | 3 | 1 |
14,206 | 2.68969 | 2.35946 | 1.80632 | 0.4674 | 79.21 | -0.2279 | 0.0937 | 0.3215 | 870.2627 | 0.177482 | -311.833241 | -311.825591 | -311.824647 | -311.864496 | 30.318 | CC12CC3CC1C23C | CC12CC3CC1C32C | false | CC12CC3CC1C32C | C1C2CC3C1C23 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
112,961 | 3.8654 | 0.73794 | 0.66309 | 1.82 | 82.69 | -0.2549 | 0.0738 | 0.3287 | 1,741.7982 | 0.204026 | -425.412104 | -425.401558 | -425.400613 | -425.448139 | 38.764 | CC(O)C1CC(CO)C1 | CC(O)C1CC(CO)C1 | true | CCC1CC(C(C)C)C1 | C1CCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
814 | 6.54536 | 2.01636 | 1.5711 | 0.6622 | 61.44 | -0.2347 | 0.011 | 0.2457 | 750.3356 | 0.113734 | -324.550139 | -324.543733 | -324.542789 | -324.580435 | 24.048 | ON=C1CC=CC1 | ON=C1CC=CC1 | true | CCC1CCCC1 | N=C1CC=CC1 | 97.117 | 27.5955 | 1.1666 | 2 | 1 |
76,533 | 2.51748 | 1.2297 | 1.19046 | 3.9709 | 82.13 | -0.2212 | -0.0229 | 0.1984 | 1,203.0247 | 0.168687 | -403.12834 | -403.118845 | -403.117901 | -403.162661 | 34.894 | CC1N(C)C11CCC1=O | CC1N(C)C12CCC2=O | false | CC1CCC12C(C)C2C | O=C1CCC12CN2 | 125.171 | 34.197 | 0.422 | 2 | 0 |
68,165 | 3.48928 | 1.41212 | 1.20847 | 4.7166 | 75.14 | -0.2572 | 0.019 | 0.2762 | 1,068.6314 | 0.160817 | -423.065488 | -423.057761 | -423.056816 | -423.097376 | 30.617 | CC12CC(C1)C(=O)OC2 | CC12COC(=O)C(C1)C2 | false | CC1CCC2(C)CC1C2 | O=C1OCC2CC1C2 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
95,413 | 2.98577 | 1.20672 | 0.92558 | 1.8342 | 84.39 | -0.2355 | 0.0196 | 0.2551 | 1,338.5556 | 0.194545 | -404.373334 | -404.363952 | -404.363008 | -404.407351 | 35.429 | CC1CCN=C(C)OC1 | CC1=NCCC(C)CO1 | false | CC1CCCC(C)CC1 | C1=NCCCCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
73,513 | 3.0174 | 1.73066 | 1.35325 | 1.3717 | 81.86 | -0.2104 | 0.0103 | 0.2208 | 997.6516 | 0.159646 | -385.836299 | -385.828703 | -385.827759 | -385.867817 | 30.847 | CC12OCC=C1C1CC21 | CC12OCC=C1C1CC12 | false | CC12CCCC1C1CC12 | C1=C2C3CC3C2OC1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
34,570 | 4.50402 | 1.17018 | 1.06263 | 1.3967 | 78.2 | -0.243 | -0.0317 | 0.2114 | 1,138.3411 | 0.124836 | -400.717473 | -400.709974 | -400.70903 | -400.749845 | 28.656 | C#CC1=NC2CCC2O1 | C#CC1=NC2CCC2O1 | true | CCC1CC2CCC2C1 | C1=NC2CCC2O1 | 121.139 | 34.163 | 0.5793 | 2 | 0 |
12,005 | 3.12214 | 1.95181 | 1.71506 | 1.5086 | 76.86 | -0.2261 | 0.0786 | 0.3047 | 900.9191 | 0.189789 | -329.11961 | -329.111764 | -329.110819 | -329.150958 | 31.593 | CC1(C)CCN2CC12 | CC1(C)CCN2CC21 | false | CC1(C)CCC2CC21 | C1CC2CN2C1 | 111.188 | 33.759 | 1.1005 | 1 | 0 |
38,980 | 2.97899 | 1.64092 | 1.21956 | 1.1879 | 78.33 | -0.2484 | 0.0913 | 0.3397 | 1,047.6587 | 0.17447 | -403.11364 | -403.106517 | -403.105573 | -403.144946 | 29.421 | C1C2NC22CCOCC12 | C1CC23NC2CC3CO1 | false | C1CCC23CC2CC3C1 | C1CC23NC2CC3CO1 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
112,606 | 2.84872 | 1.02668 | 0.89318 | 1.6094 | 80.15 | -0.2491 | -0.022 | 0.2272 | 1,400.2763 | 0.179591 | -424.220887 | -424.210849 | -424.209905 | -424.256391 | 36.188 | COC1CC(C)(C1)C=O | COC1CC(C)(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
29,170 | 3.2211 | 1.40121 | 0.97645 | 3.0529 | 71.07 | -0.1979 | -0.037 | 0.1609 | 1,109.3354 | 0.101606 | -473.8554 | -473.847958 | -473.847014 | -473.887079 | 29.201 | OC1=COC(=N)C(O)=C1 | N=c1occ(O)cc1O | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 127.099 | 27.8923 | 0.17027 | 4 | 3 |
102,534 | 1.65801 | 1.33229 | 1.03801 | 4.6304 | 79.61 | -0.2315 | 0.0379 | 0.2694 | 1,341.4314 | 0.191957 | -441.504351 | -441.493122 | -441.492178 | -441.541391 | 39.02 | CCC(CO)N(C)C=O | CCC(CO)N(C)C=O | true | CCC(C)C(CC)CC | 131.175 | 34.9918 | -0.1545 | 2 | 1 | |
2,192 | 3.84376 | 2.57461 | 1.76901 | 4.1896 | 56.78 | -0.2678 | 0.0133 | 0.281 | 732.6435 | 0.124405 | -345.693035 | -345.685824 | -345.68488 | -345.724222 | 25.78 | CC1OC(=O)C1C | CC1OC(=O)C1C | true | CC1CC(C)C1C | O=C1CCO1 | 100.117 | 24.718 | 0.5678 | 2 | 0 |
62,179 | 4.93903 | 0.5673 | 0.52442 | 0.8528 | 81.08 | -0.3235 | 0.0209 | 0.3444 | 1,992.8509 | 0.158421 | -382.1123 | -382.102091 | -382.101147 | -382.148717 | 35.298 | CC(CCCC#N)C#N | CC(C#N)CCCC#N | false | CCCCCC(C)CC | 122.171 | 34.241 | 1.83996 | 2 | 0 | |
56,368 | 2.03777 | 1.47383 | 1.26551 | 2.7568 | 72.9 | -0.2767 | -0.0192 | 0.2575 | 1,090.4617 | 0.123614 | -396.918245 | -396.909166 | -396.908222 | -396.952149 | 32.463 | CC(C#N)(C#N)C1CN1 | CC(C#N)(C#N)C1CN1 | true | CCC(C)(CC)C1CC1 | C1CN1 | 121.143 | 31.1237 | 0.01166 | 3 | 1 |
127,865 | 2.67605 | 1.58831 | 1.00327 | 1.0389 | 82.03 | -0.1946 | -0.0351 | 0.1596 | 1,131.637 | 0.126146 | -430.2354 | -430.22703 | -430.226086 | -430.268225 | 31.21 | CN=C1C=NNN=C1N | CN=c1cn[nH]nc1N | false | CCC1CCCCC1C | N=c1cn[nH]nc1 | 125.135 | 32.2821 | -1.0826 | 4 | 2 |
81,275 | 2.53724 | 1.58765 | 1.33448 | 4.3556 | 72.15 | -0.2189 | -0.021 | 0.1979 | 1,031.0556 | 0.148123 | -439.054511 | -439.046624 | -439.04568 | -439.086665 | 30.944 | CN1C2CC1C(=O)C2O | CN1C2CC1C(O)C2=O | false | CC1C(C)C2CC1C2C | O=C1CC2CC1N2 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
62,829 | 2.50491 | 1.76467 | 1.45985 | 1.3016 | 87.65 | -0.2018 | 0.0803 | 0.2822 | 1,037.2619 | 0.193767 | -367.071245 | -367.063017 | -367.062073 | -367.103128 | 34.342 | CC1(C)C2CC11CCN21 | CC1(C)C2CC13CCN23 | false | CC1(C)C2CC13CCC23 | C1CC23CC(C2)N13 | 123.199 | 36.24 | 1.243 | 1 | 0 |
125,931 | 3.78056 | 1.35139 | 1.13955 | 2.1126 | 78.26 | -0.1857 | 0.0278 | 0.2134 | 1,095.995 | 0.151399 | -398.145475 | -398.13793 | -398.136986 | -398.177355 | 29.899 | CC1CC2=NNC=C2N1 | CC1Cc2n[nH]cc2N1 | false | CC1CC2CCCC2C1 | c1[nH]nc2c1NCC2 | 123.159 | 35.3764 | 0.7662 | 2 | 2 |
28,123 | 5.1657 | 1.25158 | 1.01095 | 1.3773 | 80.39 | -0.1557 | 0.0445 | 0.2001 | 1,120.4242 | 0.127943 | -396.97167 | -396.963994 | -396.96305 | -397.003341 | 30.243 | NC1=CC2=C(N1)C=CN2 | Nc1cc2[nH]ccc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2[nH]ccc2[nH]1 | 121.143 | 37.0618 | 1.0782 | 1 | 3 |
56,845 | 3.02834 | 1.16836 | 1.00293 | 1.9482 | 80.89 | -0.239 | 0.0569 | 0.2959 | 1,242.984 | 0.157624 | -385.806963 | -385.798089 | -385.797145 | -385.840825 | 33.548 | CC(C#C)C1C2COC12 | C#CC(C)C1C2COC21 | false | CCC(C)C1C2CCC21 | C1OC2CC12 | 122.167 | 34.717 | 0.9005 | 1 | 0 |
86,573 | 2.87494 | 1.15684 | 0.89015 | 3.6593 | 75.54 | -0.2451 | 0.0291 | 0.2742 | 1,323.5826 | 0.169787 | -440.312929 | -440.30289 | -440.301946 | -440.348426 | 36.578 | CC1CC(C1O)C(N)=O | CC1CC(C(N)=O)C1O | false | CC(C)C1CC(C)C1C | C1CCC1 | 129.159 | 32.4722 | -0.5114 | 2 | 2 |
52,576 | 1.81435 | 0.92508 | 0.64263 | 4.343 | 86.22 | -0.2636 | 0.0189 | 0.2825 | 1,749.333 | 0.120701 | -363.568101 | -363.557171 | -363.556227 | -363.607856 | 35.272 | CC#CC(C#N)C#CC | CC#CC(C#N)C#CC | true | CCCC(CC)CCC | 117.151 | 36.003 | 1.17278 | 1 | 0 | |
120,765 | 3.30351 | 0.87855 | 0.77295 | 1.7023 | 80.15 | -0.2453 | 0.0869 | 0.3322 | 1,546.3699 | 0.181167 | -424.172972 | -424.16332 | -424.162376 | -424.208463 | 34.569 | COCC1CC1C1CO1 | COCC1CC1C1CO1 | true | CCCC1CC1C1CC1 | C1CC1C1CO1 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
21,126 | 5.1099 | 1.73182 | 1.3398 | 3.9262 | 67.34 | -0.2349 | -0.069 | 0.166 | 871.3489 | 0.096362 | -390.921413 | -390.914497 | -390.913553 | -390.952837 | 24.815 | CN=C1N=CNN=N1 | CN=c1nc[nH]nn1 | false | CCC1CCCCC1 | N=c1nc[nH]nn1 | 111.108 | 25.6647 | -1.2698 | 4 | 1 |
656 | 4.72529 | 4.53743 | 2.54778 | 0.2447 | 61.37 | -0.2343 | 0.0337 | 0.268 | 552.2096 | 0.145885 | -234.520624 | -234.515101 | -234.514157 | -234.549276 | 21.521 | C1CCC=CC1 | C1=CCCCC1 | false | C1CCCCC1 | C1=CCCCC1 | 82.146 | 27.608 | 2.1166 | 0 | 0 |
32,266 | 2.6406 | 1.64583 | 1.02134 | 3.1714 | 76.21 | -0.2117 | -0.0138 | 0.1979 | 1,116.2524 | 0.126571 | -434.122412 | -434.114353 | -434.113409 | -434.154969 | 30.028 | COC1=NC=NC=C1N | COc1ncncc1N | false | CCC1CCCCC1C | c1cncnc1 | 125.131 | 32.9964 | 0.0674 | 4 | 1 |
99,697 | 1.87335 | 1.00923 | 0.78001 | 1.5112 | 90.71 | -0.2425 | 0.059 | 0.3015 | 1,621.3111 | 0.202216 | -388.272552 | -388.260525 | -388.259581 | -388.311641 | 41.63 | CC#CC(CO)C(C)C | CC#CC(CO)C(C)C | true | CCCC(CC)C(C)C | 126.199 | 38.8638 | 1.2742 | 1 | 1 | |
116,659 | 3.05 | 0.70596 | 0.59493 | 5.6349 | 81.72 | -0.2326 | -0.0115 | 0.2211 | 1,859.4171 | 0.166911 | -440.285815 | -440.274823 | -440.273879 | -440.323985 | 36.889 | COC=NC(C)CC=O | COC=NC(C)CC=O | true | CCCCC(C)CCC | 129.159 | 35.644 | 0.6386 | 3 | 0 | |
3,788 | 7.96841 | 2.14392 | 1.71102 | 3.4272 | 52.47 | -0.2335 | 0.0076 | 0.2411 | 691.0178 | 0.091696 | -356.696744 | -356.690383 | -356.689439 | -356.727281 | 21.796 | CNC1=NC=NO1 | CNc1ncno1 | false | CCC1CCCC1 | c1ncon1 | 99.093 | 23.8447 | 0.1113 | 4 | 1 |
72,720 | 2.58495 | 1.94164 | 1.54354 | 1.8703 | 82.29 | -0.2304 | 0.0619 | 0.2923 | 970.3026 | 0.183415 | -386.984008 | -386.976533 | -386.975589 | -387.015103 | 32.033 | CC12CCC11CCC2O1 | CC12CCC13CCC2O3 | false | CC12CCC13CCC2C3 | C1CC23CCC2C1O3 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
28,216 | 4.76499 | 1.26245 | 1.01819 | 2.5493 | 72.47 | -0.1972 | 0.0047 | 0.202 | 1,142.6335 | 0.125767 | -437.909788 | -437.902073 | -437.901129 | -437.942635 | 27.848 | CC1=NC2=C(CCO2)O1 | Cc1nc2c(o1)CCO2 | false | CC1CC2CCCC2C1 | c1nc2c(o1)CCO2 | 125.127 | 30.439 | 0.91792 | 3 | 0 |
95,888 | 2.79774 | 1.22175 | 0.97389 | 3.9375 | 71.8 | -0.2511 | -0.0236 | 0.2275 | 1,229.6145 | 0.158864 | -460.17616 | -460.167438 | -460.166494 | -460.209866 | 32.592 | OC1CCOC(C1)C=O | O=CC1CC(O)CCO1 | false | CCC1CCCC(C)C1 | C1CCOCC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
15,617 | 3.45728 | 1.73777 | 1.2797 | 1.2353 | 67.05 | -0.2525 | 0.0232 | 0.2757 | 978.7651 | 0.141718 | -401.01234 | -401.003961 | -401.003017 | -401.045705 | 29.143 | CN=C1OCOC1C | CN=C1OCOC1C | true | CCC1CCCC1C | N=C1COCO1 | 115.132 | 29.858 | 0.4075 | 3 | 0 |
90,324 | 2.52489 | 1.67618 | 1.21615 | 3.8307 | 78.83 | -0.2441 | 0.0249 | 0.269 | 1,086.5068 | 0.171897 | -403.134245 | -403.125986 | -403.125042 | -403.166827 | 32.236 | CC1OC2=NCC(C)C12 | CC1CN=C2OC(C)C21 | false | CC1CCC2CC(C)C12 | C1CC2COC2=N1 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
45,168 | 2.9736 | 1.82109 | 1.59585 | 4.9202 | 70.72 | -0.254 | 0.0175 | 0.2715 | 890.7424 | 0.140103 | -421.883824 | -421.877657 | -421.876713 | -421.914196 | 25.928 | O=C1OC2CC3C(C2)C13 | O=C1OC2CC3C(C2)C13 | true | CC1CC2CC3C(C2)C13 | O=C1OC2CC3C(C2)C13 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
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