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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
83,235 | 2.35199 | 1.53561 | 1.31154 | 1.1658 | 88.38 | -0.2135 | 0.0749 | 0.2884 | 1,149.7271 | 0.217603 | -368.400924 | -368.391516 | -368.390572 | -368.434136 | 37.21 | CN1C2CCC(C)(C)C12 | CN1C2CCC(C)(C)C21 | false | CC1C2CCC(C)(C)C12 | C1CC2NC2C1 | 125.215 | 38.354 | 1.489 | 1 | 0 |
95,970 | 2.71796 | 1.44643 | 1.21097 | 2.1583 | 70.37 | -0.2474 | 0.06 | 0.3074 | 1,080.0167 | 0.159487 | -460.131516 | -460.122928 | -460.121984 | -460.165689 | 31.246 | OC1COCC11COC1 | OC1COCC12COC2 | false | CC1CCCC12CCC2 | C1CC2(CO1)COC2 | 130.143 | 30.0778 | -0.6059 | 3 | 1 |
47,429 | 2.93795 | 1.32347 | 0.96588 | 2.7091 | 79.62 | -0.2296 | -0.0178 | 0.2118 | 1,240.7856 | 0.171429 | -403.148809 | -403.140408 | -403.139464 | -403.182405 | 31.919 | O=C1CCCC1N1CC1 | O=C1CCCC1N1CC1 | true | CC1CCCC1C1CC1 | O=C1CCCC1N1CC1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
79,406 | 2.39955 | 1.56793 | 1.47065 | 1.5156 | 79.67 | -0.2372 | 0.0716 | 0.3088 | 1,056.3874 | 0.169405 | -403.067444 | -403.058657 | -403.057713 | -403.100071 | 34.325 | CC1N2C3CC2(C)C13O | CC1N2C3CC2(C)C13O | true | CC1C2C3CC2(C)C13C | C1C2C3CN2C13 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
80,597 | 3.82179 | 1.1512 | 1.05674 | 15.8169 | 68.39 | -0.1694 | -0.0243 | 0.1452 | 1,135.2319 | 0.123801 | -474.919168 | -474.911284 | -474.91034 | -474.952344 | 29.484 | [NH3+]C1C2OC(C12)C([O-])=O | [NH3+]C1C2OC(C(=O)[O-])C12 | false | CC(C)C1CC2C(C)C12 | C1OC2CC12 | 129.115 | 23.8341 | -3.256 | 3 | 1 |
55,380 | 2.52395 | 1.54842 | 0.98297 | 3.2818 | 79.44 | -0.2324 | -0.0053 | 0.2271 | 1,200.0583 | 0.159259 | -419.268017 | -419.258765 | -419.257821 | -419.302734 | 33.13 | CC(=O)N1CCN=C1C | CC(=O)N1CCN=C1C | true | CC(C)C1CCCC1C | C1=NCCN1 | 126.159 | 35.363 | 0.2669 | 2 | 0 |
75,198 | 2.49376 | 1.60421 | 1.1864 | 1.2679 | 84.46 | -0.2176 | 0.028 | 0.2455 | 1,136.6247 | 0.181056 | -387.099755 | -387.090417 | -387.089473 | -387.13296 | 36.268 | CC1=CCC2(C)CC12O | CC1=CCC2(C)CC12O | true | CC1CCC2(C)CC12C | C1=CC2CC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
15,552 | 3.26131 | 2.0308 | 1.41483 | 1.848 | 66.47 | -0.2568 | 0.0128 | 0.2696 | 870.4887 | 0.118492 | -362.641533 | -362.633939 | -362.632995 | -362.674016 | 27.776 | CC1OC=NC1C#C | C#CC1N=COC1C | false | CCC1CCCC1C | C1=NCCO1 | 109.128 | 31.66 | 0.4352 | 2 | 0 |
37,818 | 3.08749 | 2.03957 | 1.74879 | 0.8828 | 73.12 | -0.23 | -0.0033 | 0.2267 | 828.667 | 0.12579 | -400.615672 | -400.609586 | -400.608642 | -400.645723 | 25.857 | C1C=CC23NC4C2OC134 | C1=CC23NC4C2OC43C1 | false | C1CC23CC4C2CC43C1 | C1=CC23NC4C2OC43C1 | 121.139 | 31.0157 | -0.1919 | 2 | 1 |
75,156 | 2.81357 | 1.14541 | 1.08059 | 2.9687 | 77.91 | -0.2414 | -0.0273 | 0.2141 | 1,230.7749 | 0.156882 | -423.054055 | -423.044694 | -423.04375 | -423.088678 | 34.55 | CC1=CCC(O)(C1)C=O | CC1=CCC(O)(C=O)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
7,780 | 3.35207 | 1.74292 | 1.2397 | 1.8873 | 68.66 | -0.2405 | -0.0158 | 0.2248 | 986.5797 | 0.154207 | -384.97533 | -384.967633 | -384.966689 | -385.007329 | 29.139 | CC1CC(=O)CCO1 | CC1CC(=O)CCO1 | true | CC1CCCC(C)C1 | O=C1CCOCC1 | 114.144 | 29.655 | 0.7544 | 2 | 0 |
128,903 | 6.93143 | 0.71349 | 0.68064 | 1.118 | 71.9 | -0.2693 | -0.0179 | 0.2515 | 1,545.691 | 0.114537 | -413.00373 | -412.995653 | -412.994709 | -413.038141 | 28.118 | N#CCCC1=CN=NN1 | N#CCCc1cnn[nH]1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 122.131 | 30.3167 | 0.26088 | 3 | 1 |
67,919 | 2.12117 | 1.79728 | 1.20075 | 5.3353 | 70.64 | -0.2678 | -0.0357 | 0.232 | 1,039.3143 | 0.111374 | -416.802938 | -416.794791 | -416.793846 | -416.835709 | 30.022 | CC12CC(=O)N1C2C#N | CC12CC(=O)N1C2C#N | true | CCC1C2C(C)CC12C | O=C1CC2CN12 | 122.127 | 29.269 | -0.11682 | 2 | 0 |
53,290 | 2.65755 | 0.96188 | 0.77296 | 1.4914 | 90.48 | -0.2208 | 0.0423 | 0.2632 | 1,547.6516 | 0.169201 | -365.941483 | -365.931707 | -365.930763 | -365.977812 | 35.018 | CC#CC1CN1C1CC1 | CC#CC1CN1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1N1CC1 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
23,618 | 3.25807 | 0.92522 | 0.85204 | 1.7803 | 57.82 | -0.2571 | -0.0028 | 0.2542 | 1,314.007 | 0.106601 | -585.422908 | -585.413465 | -585.412521 | -585.458904 | 32.853 | CC(CC(F)(F)F)=NO | CC(CC(F)(F)F)=NO | true | CCC(C)CC(C)(C)C | 141.092 | 25.5675 | 1.7889 | 2 | 1 |
|
91,898 | 2.30433 | 1.50957 | 0.99962 | 1.8109 | 84.78 | -0.2273 | 0.0166 | 0.2438 | 1,233.6286 | 0.183411 | -387.095509 | -387.086817 | -387.085872 | -387.128519 | 34.235 | CC1=CC(O)CC2CC12 | CC1=CC(O)CC2CC12 | true | CC1CC(C)C2CC2C1 | C1=CC2CC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
26,761 | 3.52625 | 1.11112 | 0.85385 | 1.4635 | 90.48 | -0.2035 | -0.0138 | 0.1897 | 1,337.0209 | 0.133832 | -384.706509 | -384.697258 | -384.696313 | -384.740699 | 33.553 | CC1=C(C)C=C(O1)C#C | C#Cc1cc(C)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 120.151 | 36.117 | 1.87774 | 1 | 0 |
70,982 | 3.61584 | 1.28815 | 1.15801 | 2.6394 | 69.22 | -0.2263 | -0.0378 | 0.1885 | 1,060.0188 | 0.123275 | -437.806141 | -437.798377 | -437.797433 | -437.838648 | 29.733 | OC12CC3(NC1C23)C=O | O=CC12CC3(O)C(N1)C23 | false | CCC12CC3C1C3(C)C2 | C1C2NC3C1C23 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
128,270 | 6.36407 | 0.87027 | 0.77705 | 2.7693 | 76.83 | -0.1855 | 0.0541 | 0.2396 | 1,478.8657 | 0.149433 | -431.469542 | -431.460011 | -431.459067 | -431.504038 | 33.643 | CNC1=NC(NC)=NN1 | CNc1n[nH]c(NC)n1 | false | CCC1CCC(CC)C1 | c1nc[nH]n1 | 127.151 | 35.4761 | -0.1119 | 4 | 3 |
110,318 | 2.13511 | 1.48107 | 1.03961 | 1.4811 | 78.79 | -0.2416 | 0.0685 | 0.3101 | 1,228.9949 | 0.181112 | -424.191611 | -424.182014 | -424.181069 | -424.225635 | 36.602 | CCC1C2C(O)CC12O | CCC1C2C(O)CC12O | true | CCC1C2C(C)CC12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
109,628 | 2.13326 | 1.26568 | 1.01423 | 5.1957 | 74.96 | -0.2302 | 0.0236 | 0.2538 | 1,252.9243 | 0.146621 | -435.234762 | -435.224699 | -435.223755 | -435.269794 | 36.141 | CNC1C(O)C1(N)C#N | CNC1C(O)C1(N)C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 127.147 | 31.3859 | -1.83002 | 4 | 3 |
38,658 | 3.15771 | 1.88884 | 1.59926 | 1.6746 | 78.61 | -0.2257 | 0.0149 | 0.2405 | 904.5471 | 0.163352 | -385.881792 | -385.875538 | -385.874594 | -385.912005 | 27.149 | C1C2OC3C=CCC2C13 | C1=CC2OC3CC2C3C1 | false | C1CC2CC3CC2C3C1 | C1=CC2OC3CC2C3C1 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
4,739 | 6.96497 | 1.38577 | 1.15581 | 3.6918 | 58.43 | -0.2505 | -0.0693 | 0.1811 | 910.9971 | 0.061569 | -413.493221 | -413.486966 | -413.486022 | -413.523728 | 22.617 | OC1=COC(=N1)C#N | N#Cc1nc(O)co1 | false | CCC1CCC(C)C1 | c1cocn1 | 110.072 | 22.8828 | 0.25188 | 4 | 1 |
121,477 | 3.91231 | 0.59933 | 0.55972 | 4.5389 | 85.59 | -0.2454 | 0.0133 | 0.2587 | 2,076.3105 | 0.191397 | -441.485566 | -441.474431 | -441.473487 | -441.52356 | 38.735 | CCOC=NC(C)CO | CCOC=NC(C)CO | true | CCCCCC(C)CC | 131.175 | 36.6658 | 0.432 | 3 | 1 |
|
87,065 | 2.5108 | 1.33382 | 1.07374 | 0.7582 | 78.55 | -0.2344 | 0.0367 | 0.2711 | 1,175.8788 | 0.145866 | -401.862887 | -401.853692 | -401.852748 | -401.896773 | 34.534 | OC1CC1(C#C)C1CN1 | C#CC1(C2CN2)CC1O | false | CCC1(C2CC2)CC1C | C1CC1C1CN1 | 123.155 | 33.6805 | -0.6576 | 2 | 2 |
112,809 | 2.19948 | 1.06924 | 0.87277 | 0.1008 | 95.83 | -0.2715 | 0.0757 | 0.3473 | 1,550.1425 | 0.251508 | -353.56042 | -353.549504 | -353.54856 | -353.596111 | 41.124 | CCC1CC(C)C1CC | CCC1CC(C)C1CC | true | CCC1CC(C)C1CC | C1CCC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
4,052 | 5.58039 | 1.2433 | 1.07349 | 1.3624 | 76.6 | -0.2181 | -0.0255 | 0.1926 | 1,100.6088 | 0.142203 | -363.845008 | -363.837114 | -363.83617 | -363.877567 | 29.562 | CC1CC(C=C1)=NO | CC1C=CC(=NO)C1 | false | CCC1CCC(C)C1 | N=C1C=CCC1 | 111.144 | 32.1425 | 1.4126 | 2 | 1 |
92,470 | 2.59244 | 1.68758 | 1.66309 | 1.0461 | 73.78 | -0.2399 | 0.0064 | 0.2462 | 940.6144 | 0.162258 | -423.030122 | -423.022857 | -423.021913 | -423.061549 | 29.849 | OC1CC2OCC1C=C2 | OC1CC2C=CC1CO2 | false | CC1CC2CCC1CC2 | C1=CC2CCC1CO2 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
26,385 | 4.14698 | 0.91175 | 0.81864 | 2.2071 | 86.87 | -0.1663 | 0.0612 | 0.2274 | 1,478.3684 | 0.183319 | -383.304401 | -383.294954 | -383.29401 | -383.338757 | 36.018 | CC(C)NC1=CC=CN1 | CC(C)Nc1ccc[nH]1 | false | CC(C)CC1CCCC1 | c1cc[nH]c1 | 124.187 | 39.5514 | 1.835 | 1 | 2 |
75,958 | 2.17994 | 1.58343 | 1.21198 | 3.4054 | 72.24 | -0.2411 | -0.0375 | 0.2035 | 1,089.8233 | 0.147594 | -439.120089 | -439.111445 | -439.110501 | -439.153765 | 32.043 | CC1C(=O)CNCC1=O | CC1C(=O)CNCC1=O | true | CC1CCCC(C)C1C | O=C1CNCC(=O)C1 | 127.143 | 32.0477 | -0.6361 | 3 | 1 |
106,095 | 3.15215 | 1.39123 | 1.22709 | 4.0828 | 65.66 | -0.2321 | -0.0087 | 0.2235 | 1,036.2882 | 0.110909 | -457.683434 | -457.675775 | -457.674831 | -457.716024 | 28.399 | COC12C3OC1C(=O)C23 | COC12C3OC1C2C3=O | false | CCC12C3CC1C2C3C | O=C1C2OC3C1C23 | 126.111 | 26.898 | -0.6485 | 3 | 0 |
93,300 | 2.2407 | 1.83585 | 1.12907 | 4.8441 | 72.61 | -0.2319 | -0.0213 | 0.2106 | 1,072.8812 | 0.148056 | -439.084585 | -439.076259 | -439.075315 | -439.117537 | 31.754 | OC1CCC(=O)C11CN1 | O=C1CCC(O)C12CN2 | false | CC1CCC(C)C12CC2 | O=C1CCCC12CN2 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
45,576 | 2.74089 | 1.5168 | 1.17632 | 2.7713 | 78.94 | -0.2561 | 0.0293 | 0.2853 | 1,106.0072 | 0.174306 | -403.172658 | -403.164986 | -403.164042 | -403.205166 | 30.269 | N=C1OC2CCCCC12 | N=C1OC2CCCCC12 | true | CC1CC2CCCCC12 | N=C1OC2CCCCC12 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
120,452 | 2.44337 | 1.22372 | 1.15847 | 3.3568 | 76.46 | -0.2415 | 0.0261 | 0.2676 | 1,216.8901 | 0.17062 | -440.307716 | -440.298041 | -440.297096 | -440.343447 | 34.578 | CC1CN(CCO)C1=O | CC1CN(CCO)C1=O | true | CCCC1CC(C)C1C | O=C1CCN1 | 129.159 | 32.8298 | -0.543 | 2 | 1 |
122,407 | 4.92528 | 0.61674 | 0.58025 | 1.3089 | 77.8 | -0.2624 | 0.0273 | 0.2897 | 1,894.066 | 0.170267 | -440.284369 | -440.274757 | -440.273812 | -440.320089 | 34.502 | OCCCC1CC(=N)O1 | N=C1CC(CCCO)O1 | false | CCCCC1CC(C)C1 | N=C1CCO1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
25,116 | 3.4993 | 1.30546 | 0.95076 | 2.6941 | 75.68 | -0.2507 | -0.0832 | 0.1675 | 1,131.4368 | 0.103606 | -436.751414 | -436.744241 | -436.743297 | -436.783511 | 26.961 | O=C1NC=CC(=O)C=C1 | O=c1cc[nH]c(=O)cc1 | false | CC1CCCC(C)CC1 | O=c1cc[nH]c(=O)cc1 | 123.111 | 33.3327 | -0.2649 | 2 | 1 |
115,706 | 2.67643 | 1.01301 | 0.88391 | 2.3278 | 81.73 | -0.2402 | 0.0668 | 0.307 | 1,443.6289 | 0.204264 | -425.402746 | -425.392157 | -425.391212 | -425.439163 | 38.053 | CC(C)C1OCC1CO | CC(C)C1OCC1CO | true | CCC1CCC1C(C)C | C1COC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
98,596 | 2.97 | 1.06589 | 1.01387 | 2.6441 | 73.99 | -0.242 | 0.0006 | 0.2426 | 1,292.5506 | 0.15762 | -460.185405 | -460.175708 | -460.174764 | -460.220289 | 34.799 | COC(=O)C1C(C)C1O | COC(=O)C1C(C)C1O | true | CCC(C)C1C(C)C1C | C1CC1 | 130.143 | 30.6768 | -0.2138 | 3 | 1 |
50,425 | 2.11888 | 1.98265 | 1.18723 | 2.5058 | 67.29 | -0.2364 | -0.0424 | 0.194 | 1,003.3803 | 0.112582 | -453.964727 | -453.956804 | -453.95586 | -453.998025 | 28.283 | O=CC1NC=NC1C=O | O=CC1N=CNC1C=O | false | CCC1CCCC1CC | C1=NCCN1 | 126.115 | 31.3317 | -1.2471 | 4 | 1 |
89,646 | 4.31641 | 1.02972 | 0.95757 | 1.7234 | 75.95 | -0.2315 | 0.0697 | 0.3012 | 1,260.6738 | 0.160708 | -419.127723 | -419.1196 | -419.118656 | -419.160782 | 31.575 | OC1CC2(NC12)C1CN1 | OC1CC2(C3CN3)NC12 | false | CC1CC2(C3CC3)CC12 | C1NC1C12CCC1N2 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
54,034 | 2.27079 | 1.33357 | 0.9125 | 1.6109 | 73.19 | -0.2515 | -0.0449 | 0.2067 | 1,273.161 | 0.14617 | -439.115205 | -439.105884 | -439.104939 | -439.15027 | 33.728 | NC(=O)C(C=O)C1CC1 | NC(=O)C(C=O)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 127.143 | 31.4724 | -0.3032 | 2 | 1 |
59,015 | 3.65145 | 1.08597 | 0.86566 | 2.8899 | 70.23 | -0.2448 | -0.0158 | 0.229 | 1,298.4311 | 0.135914 | -455.199732 | -455.191009 | -455.190065 | -455.23353 | 32.178 | CC(O)C1=NCC(=O)N1 | CC(O)C1=NCC(=O)N1 | true | CC1CCC(C(C)C)C1 | O=C1CN=CN1 | 128.131 | 32.1255 | -1.1045 | 3 | 2 |
28,256 | 4.59027 | 1.21386 | 0.97971 | 2.04 | 75.06 | -0.1877 | 0.0554 | 0.2432 | 1,170.4523 | 0.139634 | -418.060613 | -418.053157 | -418.052213 | -418.092438 | 29.004 | OC1=NC2=C(CCC2)N1 | Oc1nc2c([nH]1)CCC2 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)CCC2 | 124.143 | 32.2775 | 0.604 | 2 | 2 |
940 | 5.63915 | 2.59726 | 1.78123 | 1.6318 | 67.3 | -0.1991 | 0.0086 | 0.2077 | 683.6836 | 0.116849 | -287.509315 | -287.503525 | -287.502581 | -287.538453 | 23.173 | NC1=CC=CC=C1 | Nc1ccccc1 | false | CC1CCCCC1 | c1ccccc1 | 93.129 | 30.8544 | 1.2688 | 1 | 1 |
112,028 | 3.27534 | 1.35391 | 1.08854 | 2.4665 | 77.51 | -0.2387 | 0.0089 | 0.2477 | 1,154.3363 | 0.159818 | -422.994897 | -422.986754 | -422.98581 | -423.028083 | 30.382 | COC1C=CC2COC12 | COC1C=CC2COC21 | false | CCC1CCC2CCC12 | C1=CC2COC2C1 | 126.155 | 33.167 | 0.5862 | 2 | 0 |
56,808 | 2.25961 | 1.31803 | 0.97896 | 1.2597 | 84.58 | -0.251 | 0.0488 | 0.2997 | 1,292.6122 | 0.179791 | -387.042715 | -387.032372 | -387.031428 | -387.07786 | 38.551 | CC(C#C)C1C(C)C1O | C#CC(C)C1C(C)C1O | false | CCC(C)C1C(C)C1C | C1CC1 | 124.183 | 36.6578 | 0.8825 | 1 | 1 |
7,173 | 6.77141 | 0.79679 | 0.74647 | 0.8258 | 70.45 | -0.2566 | 0.0463 | 0.3029 | 1,479.2919 | 0.150422 | -384.896658 | -384.886766 | -384.885822 | -384.931725 | 34.831 | OCCC(O)CC#C | C#CCC(O)CCO | false | CCCC(C)CCC | 114.144 | 31.1596 | -0.247 | 2 | 2 |
|
54,054 | 1.94952 | 1.48691 | 0.95563 | 4.9031 | 68.06 | -0.2875 | -0.0522 | 0.2354 | 1,207.6777 | 0.111058 | -454.007546 | -453.998329 | -453.997385 | -454.042771 | 31.566 | CC(=O)N(CC#N)C=O | CC(=O)N(C=O)CC#N | false | CCCC(CC)C(C)C | 126.115 | 29.064 | -0.48512 | 3 | 0 |
|
129,028 | 3.48436 | 1.35428 | 0.97523 | 1.5039 | 78.08 | -0.2557 | -0.0836 | 0.1721 | 1,113.8768 | 0.103765 | -432.878838 | -432.871652 | -432.870708 | -432.911024 | 26.94 | N=C1C=CC(=O)NN=C1 | N=c1ccc(=O)[nH]nc1 | false | CC1CCCC(C)CC1 | N=c1ccc(=O)[nH]nc1 | 123.115 | 30.7124 | -0.75063 | 3 | 2 |
25,403 | 2.86659 | 1.5639 | 1.01187 | 4.8814 | 72.86 | -0.247 | -0.1057 | 0.1413 | 1,067.4772 | 0.089334 | -452.762764 | -452.755335 | -452.754391 | -452.795523 | 26.672 | N=C1OC=CN=C1C=O | N=c1occnc1C=O | false | CCC1CCCCC1C | N=c1cncco1 | 124.099 | 27.7452 | -0.03343 | 4 | 1 |
131,154 | 4.10483 | 1.49094 | 1.25108 | 4.2778 | 67.52 | -0.246 | -0.0209 | 0.2252 | 952.1219 | 0.102287 | -432.780383 | -432.773803 | -432.772859 | -432.811255 | 25.886 | OC12CC1N1N=NC=C21 | OC12CC1n1nncc12 | false | CC12CC1C1CCCC12 | c1nnn2c1C1CC12 | 123.115 | 27.5728 | -0.5759 | 4 | 1 |
88,099 | 2.45477 | 1.57458 | 1.15873 | 1.2781 | 79.56 | -0.2057 | 0.0252 | 0.2309 | 1,115.4954 | 0.157802 | -423.012199 | -423.003351 | -423.002407 | -423.045545 | 33.67 | CC1=CCOC11CC1O | CC1=CCOC12CC2O | false | CC1CCCC12CC2C | C1=CC2(CC2)OC1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
110,432 | 3.75519 | 1.27459 | 1.08465 | 3.9235 | 68.87 | -0.2469 | -0.002 | 0.2449 | 1,105.9502 | 0.12365 | -437.822508 | -437.814875 | -437.81393 | -437.854982 | 28.446 | COC1C2C3C1C(=O)N23 | COC1C2C(=O)N3C1C23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C2N13 | 125.127 | 28.709 | -0.7758 | 2 | 0 |
25,884 | 4.2675 | 1.08334 | 0.86868 | 3.4963 | 69.54 | -0.247 | -0.0197 | 0.2273 | 1,267.5735 | 0.112968 | -454.027337 | -454.018798 | -454.017854 | -454.061 | 30.355 | CC1=NC(=CO1)C(N)=O | Cc1nc(C(N)=O)co1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 126.115 | 29.7579 | 0.08192 | 3 | 1 |
66,293 | 2.03081 | 1.71799 | 1.37833 | 3.1084 | 68.07 | -0.2663 | -0.0498 | 0.2165 | 1,025.4881 | 0.135129 | -459.023274 | -459.014596 | -459.013652 | -459.057021 | 31.166 | CC1(CCOC1=O)C=O | CC1(C=O)CCOC1=O | false | CCC1(C)CCCC1C | O=C1CCCO1 | 128.127 | 29.747 | 0.1385 | 3 | 0 |
48,536 | 3.1933 | 1.52405 | 1.49369 | 2.9667 | 69.37 | -0.2568 | -0.0443 | 0.2125 | 927.2651 | 0.11377 | -416.770008 | -416.763296 | -416.762352 | -416.801333 | 25.946 | O=CC12C3CC1N=CN23 | O=CC12C3CC1N2C=N3 | false | CCC12C3CCC1C2C3 | C1=NC2CC3C2N13 | 122.127 | 31.319 | -0.5775 | 3 | 0 |
98,397 | 3.12296 | 1.07173 | 0.80639 | 1.1926 | 66.63 | -0.2718 | -0.0525 | 0.2193 | 1,324.7844 | 0.110457 | -491.11054 | -491.101199 | -491.100254 | -491.145745 | 31.862 | OCC(=O)N(C=N)C=O | N=CN(C=O)C(=O)CO | false | CCC(C)C(CC)CC | 130.103 | 28.7795 | -1.42923 | 4 | 2 |
|
84,975 | 2.84361 | 1.24068 | 0.91054 | 6.5001 | 79.46 | -0.2629 | -0.0787 | 0.1841 | 1,248.5352 | 0.124311 | -400.807523 | -400.799148 | -400.798204 | -400.841182 | 30.418 | CC1CC(=O)C(=C1)C#N | CC1C=C(C#N)C(=O)C1 | false | CCC1CC(C)CC1C | O=C1C=CCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
103,580 | 2.77456 | 1.30966 | 1.13405 | 3.9099 | 76.7 | -0.2469 | -0.0387 | 0.2082 | 1,143.6362 | 0.147486 | -439.108863 | -439.100281 | -439.099337 | -439.141934 | 32.829 | CC1(CO)OC(=N)C=C1 | CC1(CO)C=CC(=N)O1 | false | CCC1(C)CCC(C)C1 | N=C1C=CCO1 | 127.143 | 33.4425 | 0.30107 | 3 | 2 |
51,202 | 3.84691 | 1.14831 | 1.04295 | 3.2987 | 76.99 | -0.2364 | -0.0236 | 0.2128 | 1,172.0153 | 0.146929 | -401.857239 | -401.849454 | -401.84851 | -401.890485 | 29.426 | O=CCC12CC3C1CN23 | O=CCC12CC3C1CN32 | false | CCCC12CC3C1CC32 | C1C2C3CN2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
2,931 | 6.34862 | 2.11279 | 1.76915 | 2.269 | 54.06 | -0.2581 | 0.0216 | 0.2798 | 714.5172 | 0.11434 | -361.72096 | -361.714413 | -361.713469 | -361.751719 | 22.95 | COC1CN=CO1 | COC1CN=CO1 | true | CCC1CCCC1 | C1=NCCO1 | 101.105 | 25.241 | 0.0174 | 3 | 0 |
55,404 | 2.52876 | 1.39242 | 1.02671 | 2.5087 | 76.64 | -0.2458 | -0.0326 | 0.2132 | 1,203.2584 | 0.158395 | -423.089559 | -423.080671 | -423.079727 | -423.123723 | 32.821 | CC(=O)C1CCCC1=O | CC(=O)C1CCCC1=O | true | CC(C)C1CCCC1C | O=C1CCCC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
23,862 | 3.38703 | 1.25475 | 1.13104 | 2.0521 | 57.35 | -0.3335 | 0.0783 | 0.4117 | 1,094.7261 | 0.137297 | -495.392111 | -495.383329 | -495.382385 | -495.426141 | 31.617 | CC(C)CC(F)(F)F | CC(C)CC(F)(F)F | true | CC(C)CC(C)(C)C | 126.121 | 25.51 | 2.5948 | 0 | 0 |
|
123,101 | 6.36132 | 0.467 | 0.4422 | 3.4172 | 84.98 | -0.2442 | -0.0091 | 0.2352 | 2,508.2767 | 0.201544 | -425.449267 | -425.437498 | -425.436553 | -425.48907 | 39.516 | CCOCCCC(C)=O | CCOCCCC(C)=O | true | CCCCCCC(C)C | 130.187 | 36.408 | 1.3921 | 2 | 0 |
|
112,507 | 2.98244 | 1.02291 | 0.89973 | 3.3628 | 75.86 | -0.2539 | 0.0098 | 0.2637 | 1,334.0334 | 0.159586 | -419.192189 | -419.182805 | -419.181861 | -419.227004 | 34.147 | CC1C(CO)NC1C#N | CC1C(C#N)NC1CO | false | CCC1CC(CC)C1C | C1CNC1 | 126.159 | 32.5745 | -0.52122 | 3 | 2 |
128,334 | 2.67766 | 1.57237 | 0.99679 | 2.6838 | 84.14 | -0.1819 | -0.0082 | 0.1737 | 1,156.5599 | 0.138619 | -414.206365 | -414.197899 | -414.196955 | -414.239801 | 31.436 | CNC1=NNC=CC1=N | CNc1n[nH]ccc1=N | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 124.147 | 33.9891 | -0.06913 | 3 | 3 |
10,379 | 2.79672 | 2.02507 | 1.45308 | 3.6844 | 62.47 | -0.26 | -0.059 | 0.201 | 865.5694 | 0.107116 | -378.712422 | -378.704884 | -378.70394 | -378.744522 | 26.726 | O=CC1(CCN1)C#N | N#CC1(C=O)CCN1 | false | CCC1(CC)CCC1 | C1CNC1 | 110.116 | 27.0277 | -0.55902 | 3 | 1 |
84,046 | 3.61188 | 1.1931 | 0.99353 | 1.0794 | 87.94 | -0.2205 | -0.0268 | 0.1937 | 1,215.2856 | 0.147279 | -364.765212 | -364.75698 | -364.756035 | -364.797724 | 32.212 | CC1C=C(C#C)C2CN12 | C#CC1=CC(C)N2CC12 | false | CCC1CC(C)C2CC12 | C1=CC2CN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
63,325 | 2.52146 | 1.43191 | 1.14452 | 0.4541 | 78.2 | -0.2542 | -0.0053 | 0.2489 | 1,142.4341 | 0.159723 | -419.280895 | -419.271957 | -419.271012 | -419.314795 | 33.842 | CC1(C)CC(=N)NC1=O | CC1(C)CC(=N)NC1=O | true | CC1CC(C)C(C)(C)C1 | N=C1CCC(=O)N1 | 126.159 | 34.2674 | 0.50977 | 2 | 2 |
126,384 | 2.78754 | 1.48583 | 0.98075 | 3.2014 | 70.14 | -0.2648 | -0.0996 | 0.1652 | 1,147.0267 | 0.111791 | -453.949873 | -453.941811 | -453.940866 | -453.983212 | 28.956 | CCC1=NC=NOC1=O | CCc1ncnoc1=O | false | CCC1CCCCC1C | O=c1cncno1 | 126.115 | 29.946 | -0.0078 | 4 | 0 |
89,718 | 3.29449 | 1.03276 | 0.95389 | 1.9799 | 87.78 | -0.2086 | 0.074 | 0.2826 | 1,389.739 | 0.204073 | -384.427014 | -384.417021 | -384.416076 | -384.461428 | 37.775 | CN1CC2(C1)NC2(C)C | CN1CC2(C1)NC2(C)C | true | CC1CC2(C1)CC2(C)C | C1NCC12CN2 | 126.203 | 37.4427 | 0.0524 | 2 | 1 |
64,793 | 2.49006 | 1.22181 | 0.96023 | 2.7438 | 82.09 | -0.2546 | -0.0586 | 0.196 | 1,279.3014 | 0.15629 | -385.85925 | -385.849501 | -385.848556 | -385.894894 | 35.726 | CC1(CC(=O)C#C)CC1 | C#CC(=O)CC1(C)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
100,095 | 2.40026 | 0.89368 | 0.83668 | 1.3445 | 92.19 | -0.263 | 0.073 | 0.336 | 1,621.6675 | 0.248968 | -390.699439 | -390.687399 | -390.686454 | -390.736183 | 44.962 | CC(C)CC(C)(C)CO | CC(C)CC(C)(C)CO | true | CCC(C)(C)CC(C)C | 130.231 | 40.3218 | 2.051 | 1 | 1 |
|
107,506 | 2.50723 | 1.36174 | 0.98233 | 1.2372 | 79.42 | -0.2277 | 0.0237 | 0.2514 | 1,257.8385 | 0.158296 | -419.159563 | -419.150219 | -419.149275 | -419.19406 | 33.772 | CNC12CC1OC2=NC | CN=C1OC2CC12NC | false | CCC1CC2CC12CC | N=C1OC2CC12 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
113,057 | 3.06419 | 0.95534 | 0.8467 | 3.4457 | 84.96 | -0.2387 | 0.0381 | 0.2768 | 1,505.2905 | 0.193555 | -404.385841 | -404.375587 | -404.374643 | -404.421983 | 36.369 | CCC1CN(CC)C1=O | CCC1CN(CC)C1=O | true | CCC1CC(CC)C1C | O=C1CCN1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
55,751 | 4.0435 | 1.13722 | 1.03754 | 2.1817 | 72.8 | -0.2657 | 0.0544 | 0.3202 | 1,187.8095 | 0.148462 | -439.084122 | -439.07604 | -439.075095 | -439.117204 | 31.189 | NC(=O)OC12CC(C1)C2 | NC(=O)OC12CC(C1)C2 | true | CC(C)CC12CC(C1)C2 | C1C2CC1C2 | 127.143 | 30.7404 | 0.6342 | 2 | 1 |
49,989 | 3.25787 | 1.11089 | 1.02773 | 3.6988 | 82.02 | -0.2412 | -0.0136 | 0.2275 | 1,230.0196 | 0.158787 | -385.856812 | -385.848744 | -385.8478 | -385.889674 | 31.302 | O=CC1CC11CC2CC12 | O=CC1CC12CC1CC12 | false | CCC1CC12CC1CC12 | C1C2CC3(CC3)C12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
107,941 | 3.70719 | 1.18858 | 1.07788 | 1.5658 | 85.97 | -0.2346 | 0.0769 | 0.3115 | 1,245.2931 | 0.194199 | -367.176346 | -367.167523 | -367.166579 | -367.209492 | 34.484 | CCC12CC3N1C3(C)C2 | CCC12CC3N1C3(C)C2 | true | CCC12CC3C1C3(C)C2 | C1C2CC3C1N23 | 123.199 | 36.288 | 1.3855 | 1 | 0 |
22,860 | 3.16156 | 1.3798 | 0.96664 | 0.4999 | 70.8 | -0.2354 | -0.0896 | 0.1457 | 1,126.0666 | 0.101199 | -469.990723 | -469.982557 | -469.981613 | -470.023434 | 30.254 | NC1=NCC(=NO)C1=O | NC1=NCC(=NO)C1=O | true | CCC1CCC(C)C1C | N=C1CN=CC1=O | 127.103 | 30.7179 | -1.2435 | 5 | 2 |
1,947 | 9.18247 | 1.61359 | 1.40562 | 2.2008 | 53.31 | -0.2609 | -0.0482 | 0.2127 | 787.1285 | 0.089185 | -360.530885 | -360.524349 | -360.523405 | -360.562089 | 22.315 | O=CN1CC(=O)C1 | O=CN1CC(=O)C1 | true | CCC1CC(C)C1 | O=C1CNC1 | 99.089 | 22.644 | -0.9725 | 2 | 0 |
10,514 | 2.60092 | 1.33768 | 1.03025 | 1.3994 | 78.05 | -0.2608 | 0.079 | 0.3398 | 1,237.9119 | 0.199128 | -350.192332 | -350.18265 | -350.181706 | -350.227012 | 35.561 | CCC1(CCO)CC1 | CCC1(CCO)CC1 | true | CCCC1(CC)CC1 | C1CC1 | 114.188 | 33.6608 | 1.559 | 1 | 1 |
40,473 | 3.8936 | 1.32651 | 1.21747 | 0.6053 | 72.15 | -0.2428 | 0.0498 | 0.2926 | 1,054.1871 | 0.134874 | -421.692467 | -421.685299 | -421.684355 | -421.724416 | 28.344 | C1CC1C12OC3C1OC23 | C1CC1C12OC3C1OC32 | false | C1CC1C12CC3C1CC32 | C1CC1C12OC3C1OC32 | 124.139 | 28.989 | 0.315 | 2 | 0 |
15,208 | 2.52606 | 1.98273 | 1.53 | 3.0774 | 68.33 | -0.2467 | 0.0074 | 0.2541 | 874.6062 | 0.106481 | -341.542373 | -341.534294 | -341.53335 | -341.574756 | 29.415 | NC1C(C#C)C1C#N | C#CC1C(N)C1C#N | false | CCC1C(C)C1CC | C1CC1 | 106.128 | 29.4014 | -0.28352 | 2 | 1 |
115,424 | 3.99101 | 0.90205 | 0.82076 | 1.7091 | 85.69 | -0.2491 | 0.0608 | 0.3098 | 1,466.1662 | 0.181865 | -387.063764 | -387.054204 | -387.05326 | -387.098772 | 35.39 | COC1CCC(C1)C#C | C#CC1CCC(OC)C1 | false | CCC1CCC(CC)C1 | C1CCCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
45,142 | 3.04491 | 1.52355 | 1.19188 | 3.9672 | 73.94 | -0.2491 | 0.0251 | 0.2742 | 1,045.5534 | 0.137185 | -417.956429 | -417.949114 | -417.948169 | -417.98841 | 28.714 | N=C1OC2CC3(CN3)C12 | N=C1OC2CC3(CN3)C12 | true | CC1CC2CC3(CC3)C12 | N=C1OC2CC3(CN3)C12 | 124.143 | 31.4404 | -0.27563 | 3 | 2 |
122,188 | 3.35674 | 0.7442 | 0.70899 | 1.5333 | 89.53 | -0.2391 | 0.0801 | 0.3191 | 1,784.5748 | 0.227379 | -389.490963 | -389.480193 | -389.479249 | -389.527612 | 39.269 | CCCCC1(C)CCO1 | CCCCC1(C)CCO1 | true | CCCCC1(C)CCC1 | C1COC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
7,350 | 4.02773 | 1.13963 | 0.93632 | 1.8674 | 69.41 | -0.2595 | 0.0334 | 0.2929 | 1,270.9314 | 0.163541 | -402.213282 | -402.203618 | -402.202674 | -402.248108 | 34.218 | CCOC(=N)C(C)O | CCOC(=N)C(C)O | true | CCCC(C)C(C)C | 117.148 | 31.0335 | 0.38097 | 3 | 2 |
|
3,125 | 5.41043 | 2.25869 | 1.86487 | 3.1305 | 59.07 | -0.2489 | -0.0278 | 0.2211 | 688.6995 | 0.113991 | -324.545574 | -324.539374 | -324.53843 | -324.575624 | 22.954 | O=CC12CCC1N2 | O=CC12CCC1N2 | true | CCC12CCC1C2 | C1CC2NC12 | 97.117 | 24.9527 | -0.3103 | 2 | 1 |
91,620 | 2.26336 | 1.94459 | 1.41191 | 1.9186 | 75.15 | -0.2294 | 0.0223 | 0.2517 | 996.246 | 0.160452 | -423.027312 | -423.01941 | -423.018466 | -423.059321 | 31.347 | CC1=CC2CC(O)C1O2 | CC1=CC2CC(O)C1O2 | true | CC1CC2CC(C)C1C2 | C1=CC2CCC1O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
1,716 | 5.01651 | 2.13351 | 1.91106 | 0.5876 | 50.59 | -0.2607 | -0.0478 | 0.2129 | 681.1821 | 0.100506 | -381.570969 | -381.564358 | -381.563413 | -381.60161 | 23.676 | OC1(COC1)C=O | O=CC1(O)COC1 | false | CCC1(C)CCC1 | C1COC1 | 102.089 | 21.8328 | -1.0534 | 3 | 1 |
75,483 | 2.80189 | 1.1664 | 0.89177 | 4.5426 | 72.85 | -0.2589 | -0.0007 | 0.2581 | 1,289.9915 | 0.134532 | -458.998568 | -458.989737 | -458.988793 | -459.033006 | 31.025 | CC1=CCOC1OC=O | CC1=CCOC1OC=O | true | CCCC1CCCC1C | C1=CCOC1 | 128.127 | 30.646 | 0.462 | 3 | 0 |
3,122 | 5.18969 | 2.25 | 1.85181 | 3.1528 | 63.08 | -0.2438 | -0.0175 | 0.2263 | 707.5096 | 0.125386 | -308.504896 | -308.498548 | -308.497604 | -308.535055 | 23.798 | O=CC12CC1CC2 | O=CC12CCC1C2 | false | CCC12CCC1C2 | C1CC2CC12 | 96.129 | 25.838 | 0.9854 | 1 | 0 |
125,023 | 3.33817 | 1.22101 | 0.89998 | 6.4908 | 76.89 | -0.2108 | -0.0391 | 0.1717 | 1,237.5883 | 0.124654 | -434.0964 | -434.087376 | -434.086431 | -434.130544 | 31.911 | CC1=C(N)C(C=O)=NN1 | Cc1[nH]nc(C=O)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 125.131 | 33.1246 | 0.11282 | 3 | 2 |
68,732 | 3.14878 | 1.18577 | 0.87136 | 5.5446 | 79.62 | -0.2177 | -0.054 | 0.1637 | 1,259.9356 | 0.125661 | -396.955221 | -396.947001 | -396.946057 | -396.988332 | 30.741 | NC12CC1(C#N)N1CC21 | N#CC12CC1(N)C1CN12 | false | CCC12CC1(C)C1CC12 | C1C2C1N1CC21 | 121.143 | 30.3734 | -0.95222 | 3 | 1 |
43,720 | 4.99975 | 1.06958 | 1.02965 | 4.3073 | 72.74 | -0.2674 | 0.0108 | 0.2782 | 1,176.9752 | 0.136303 | -421.817792 | -421.810441 | -421.809497 | -421.849743 | 28.685 | O=C1CC2(O1)C1CCC21 | O=C1CC2(O1)C1CCC12 | false | CC1CC2(C1)C1CCC12 | O=C1CC2(O1)C1CCC12 | 124.139 | 29.654 | 0.7119 | 2 | 0 |
117,841 | 2.42127 | 0.92144 | 0.82688 | 2.3171 | 84.99 | -0.251 | 0.06 | 0.3109 | 1,578.0455 | 0.227027 | -426.625733 | -426.614271 | -426.613327 | -426.66198 | 42.458 | CCCC(C)(CO)CO | CCCC(C)(CO)CO | true | CCCC(C)(CC)CC | 132.203 | 37.1866 | 0.7774 | 2 | 2 |
|
96,595 | 2.43305 | 1.46794 | 1.038 | 0.6129 | 82.07 | -0.2492 | 0.0913 | 0.3405 | 1,242.1667 | 0.207113 | -425.435989 | -425.426963 | -425.426018 | -425.469312 | 35.175 | CC1OCCCCCO1 | CC1OCCCCCO1 | true | CC1CCCCCCC1 | C1CCOCOCC1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
25,650 | 6.0274 | 0.73001 | 0.65659 | 2.2719 | 95.37 | -0.1918 | 0.0235 | 0.2153 | 1,723.4105 | 0.147381 | -364.832433 | -364.822856 | -364.821911 | -364.869164 | 33.36 | CC#CC1=CN(C)C=C1 | CC#Cc1ccn(C)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 119.167 | 37.965 | 1.3965 | 1 | 0 |
59,507 | 2.40768 | 1.10654 | 0.83269 | 2.3506 | 83.9 | -0.2315 | -0.0262 | 0.2054 | 1,440.4433 | 0.191059 | -404.331393 | -404.321013 | -404.320069 | -404.367512 | 37.528 | CC(C)N1CC1CC=O | CC(C)N1CC1CC=O | true | CCCC1CC1C(C)C | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
68,898 | 2.66006 | 1.45628 | 1.10611 | 4.2325 | 79.18 | -0.2357 | -0.0098 | 0.2259 | 1,155.8147 | 0.169949 | -403.17272 | -403.163835 | -403.162891 | -403.205896 | 34.387 | CC12CC(=O)CC1(C)N2 | CC12CC(=O)CC1(C)N2 | true | CC1CC2(C)CC2(C)C1 | O=C1CC2NC2C1 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
Subsets and Splits