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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
17,713 | 6.84325 | 1.51176 | 1.45571 | 3.6514 | 66.16 | -0.2493 | -0.0148 | 0.2345 | 870.3511 | 0.118683 | -362.575774 | -362.569251 | -362.568307 | -362.606275 | 25.16 | CC1C2C3N1C2C3=O | CC1C2C3C(=O)C2N13 | false | CC1C2C3C(C)C2C13 | O=C1C2C3CN2C13 | 109.128 | 27.374 | -0.3598 | 2 | 0 |
122,334 | 4.95205 | 0.66382 | 0.6269 | 1.1233 | 77.5 | -0.2397 | 0.0304 | 0.2701 | 1,803.7397 | 0.171249 | -440.301479 | -440.291784 | -440.29084 | -440.33778 | 33.491 | OCCCC1=NCCO1 | OCCCC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 129.159 | 34.5738 | 0.1876 | 3 | 1 |
104,108 | 2.62339 | 1.30997 | 1.12005 | 5.3004 | 67.82 | -0.2582 | 0.0481 | 0.3064 | 1,144.8897 | 0.147761 | -476.273762 | -476.264863 | -476.263919 | -476.30731 | 33 | CC1(CO)COC(=O)N1 | CC1(CO)COC(=O)N1 | true | CCC1(C)CCC(C)C1 | O=C1NCCO1 | 131.131 | 29.9745 | -0.5228 | 3 | 2 |
129,074 | 2.68536 | 1.70137 | 1.0415 | 5.8531 | 78.6 | -0.2383 | -0.0695 | 0.1688 | 1,053.599 | 0.103575 | -432.859358 | -432.852054 | -432.851109 | -432.892477 | 27.115 | N=C1C=NNC=CC1=O | N=c1cn[nH]ccc1=O | false | CC1CCCCCC1C | N=c1cn[nH]ccc1=O | 123.115 | 30.7124 | -0.75063 | 3 | 2 |
6,560 | 3.72309 | 1.18019 | 1.13491 | 1.2746 | 78.17 | -0.2566 | 0.0662 | 0.3228 | 1,197.5305 | 0.198075 | -350.20077 | -350.191178 | -350.190234 | -350.23459 | 36.469 | CC(C)(O)CC1CC1 | CC(C)(O)CC1CC1 | true | CC(C)(C)CC1CC1 | C1CC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
116,745 | 5.39799 | 0.60393 | 0.55052 | 1.7239 | 87.31 | -0.2432 | -0.0072 | 0.236 | 2,062.5763 | 0.180799 | -420.456324 | -420.445543 | -420.444599 | -420.493664 | 37.53 | CCN=CNC(=O)CC | CCN=CNC(=O)CC | true | CCCCCC(C)CC | 128.175 | 37.4667 | 0.5608 | 2 | 1 | |
74,232 | 2.61355 | 1.29061 | 0.94207 | 3.0291 | 81.57 | -0.2392 | -0.0241 | 0.2151 | 1,253.2621 | 0.133589 | -384.691669 | -384.682749 | -384.681805 | -384.725933 | 32.965 | CC1=CC(C#C)C(=O)C1 | C#CC1C=C(C)CC1=O | false | CCC1CC(C)CC1C | O=C1CC=CC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
133,072 | 3.57577 | 1.14829 | 0.87452 | 3.2548 | 77.43 | -0.2056 | -0.0103 | 0.1953 | 1,258.9535 | 0.125331 | -442.104376 | -442.096334 | -442.09539 | -442.13738 | 29.848 | CNC1=CC=CC(F)=N1 | CNc1cccc(F)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 126.134 | 33.7417 | 1.2624 | 2 | 1 |
101,290 | 2.78118 | 0.9898 | 0.8499 | 5.3105 | 73.03 | -0.2672 | 0.0228 | 0.2901 | 1,377.0671 | 0.146761 | -439.076177 | -439.066752 | -439.065808 | -439.11103 | 34.248 | OCC(O)C1CC1C#N | N#CC1CC1C(O)CO | false | CCC(C)C1CC1CC | C1CC1 | 127.143 | 30.3026 | -0.50072 | 3 | 2 |
28,386 | 3.28741 | 1.42254 | 0.99372 | 4.4438 | 72.21 | -0.1922 | -0.0353 | 0.1568 | 1,099.4016 | 0.101771 | -473.891499 | -473.88387 | -473.882926 | -473.923336 | 29.593 | NC1=CC=C(O)C(=O)O1 | Nc1ccc(O)c(=O)o1 | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 127.099 | 31.0552 | -0.0724 | 4 | 2 |
41,463 | 3.20798 | 1.66929 | 1.28689 | 1.8385 | 82.34 | -0.2278 | 0.0101 | 0.2379 | 1,018.5837 | 0.161038 | -385.852217 | -385.844996 | -385.844052 | -385.883847 | 29.031 | C1OC23CCC=C2CC13 | C1=C2CC3COC23CC1 | false | C1CC2CC3CCC23C1 | C1=C2CC3COC23CC1 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
52,047 | 4.02482 | 0.86459 | 0.75463 | 3.7396 | 72.85 | -0.2786 | -0.0037 | 0.2749 | 1,446.677 | 0.123848 | -434.038613 | -434.029502 | -434.028558 | -434.073956 | 31.381 | N=COCC1(CN1)C#N | N#CC1(COC=N)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 125.131 | 31.0824 | -0.52435 | 4 | 2 |
50,496 | 3.91765 | 1.07103 | 1.01223 | 3.1086 | 74.3 | -0.2469 | -0.0279 | 0.219 | 1,202.6427 | 0.134324 | -421.800246 | -421.791579 | -421.790635 | -421.834589 | 31.465 | O=CC1CCC(O1)C#C | C#CC1CCC(C=O)O1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
56,537 | 2.05692 | 1.44162 | 1.3471 | 3.2783 | 65.22 | -0.2713 | -0.0585 | 0.2128 | 1,061.9382 | 0.121069 | -475.036644 | -475.027101 | -475.026157 | -475.070786 | 34.4 | CC(O)(C=O)C(O)C#N | CC(O)(C=O)C(O)C#N | true | CCC(C)C(C)(C)CC | 129.115 | 28.3076 | -1.17922 | 4 | 2 | |
69,329 | 2.90779 | 1.34931 | 1.2759 | 2.2804 | 78.1 | -0.2482 | 0.0864 | 0.3345 | 1,137.2972 | 0.180261 | -424.231234 | -424.221923 | -424.220979 | -424.264529 | 35.817 | CC12COC(C)(C)C1O2 | CC1(C)OCC2(C)OC12 | false | CC1(C)CCC2(C)CC12 | C1OCC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
71,645 | 3.10393 | 1.94603 | 1.6658 | 1.2707 | 76.97 | -0.223 | 0.0876 | 0.3106 | 893.744 | 0.16101 | -385.849806 | -385.843171 | -385.842227 | -385.880249 | 28.59 | CC12CC3C4C(O1)C4C23 | CC12CC3C4C(O1)C4C32 | false | CC12CC3C4C(C1)C2C34 | C1C2OC3C4C1C2C34 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
91,684 | 3.32179 | 1.2927 | 1.14106 | 2.0519 | 77.94 | -0.2267 | 0.0381 | 0.2648 | 1,110.9821 | 0.148353 | -401.867491 | -401.859645 | -401.858701 | -401.899512 | 31.385 | OC1CN2CC1C2C#C | C#CC1C2CN1CC2O | false | CCC1C2CC(C)C1C2 | C1CN2CC1C2 | 123.155 | 33.6908 | -0.7055 | 2 | 1 |
279 | 5.28135 | 3.3693 | 2.10993 | 0.0005 | 47.03 | -0.2408 | -0.0826 | 0.1582 | 581.337 | 0.092927 | -306.406578 | -306.399338 | -306.398393 | -306.43831 | 23.569 | CC(=O)C(C)=O | CC(=O)C(C)=O | true | CC(C)C(C)C | 86.09 | 21.362 | 0.1644 | 2 | 0 | |
50,532 | 2.26482 | 1.32178 | 0.90989 | 1.3017 | 76.55 | -0.2474 | -0.0311 | 0.2163 | 1,290.5879 | 0.15827 | -422.996086 | -422.987233 | -422.986289 | -423.031119 | 31.813 | O=CC1COC1C1CC1 | O=CC1COC1C1CC1 | true | CCC1CCC1C1CC1 | C1CC(C2CC2)O1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
116,658 | 2.00692 | 1.04785 | 0.7258 | 3.1219 | 80.72 | -0.2609 | 0.0096 | 0.2704 | 1,573.783 | 0.156699 | -419.222498 | -419.211916 | -419.210972 | -419.25965 | 35.914 | COC=NC(C)CC#N | COC=NC(C)CC#N | true | CCCCC(C)CCC | 126.159 | 35.193 | 0.96328 | 3 | 0 | |
102,959 | 2.96449 | 0.77634 | 0.67215 | 3.4593 | 75.76 | -0.2412 | -0.0277 | 0.2135 | 1,641.7916 | 0.144192 | -439.031939 | -439.021597 | -439.020653 | -439.068583 | 35.988 | OCC(NCC=O)C#C | C#CC(CO)NCC=O | false | CCCCC(CC)CC | 127.143 | 33.7735 | -1.231 | 3 | 2 | |
66,017 | 2.27368 | 1.33373 | 1.10741 | 0.7156 | 88.33 | -0.2487 | 0.0306 | 0.2792 | 1,201.75 | 0.156399 | -348.681915 | -348.672384 | -348.671439 | -348.715778 | 36.524 | CC1(CCC1C#C)C#C | C#CC1CCC1(C)C#C | false | CCC1CCC1(C)CC | C1CCC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
68,915 | 2.3634 | 1.75313 | 1.21679 | 1.1036 | 83.54 | -0.2374 | 0.0281 | 0.2655 | 1,095.8644 | 0.182552 | -387.09837 | -387.089688 | -387.088744 | -387.130864 | 34.86 | CC12CC1(O)CC=CC2 | CC12CC=CCC1(O)C2 | false | CC12CCCCC1(C)C2 | C1=CCC2CC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
105,494 | 1.96081 | 1.56336 | 1.23194 | 3.744 | 71.55 | -0.2225 | 0.0128 | 0.2353 | 1,126.7293 | 0.158514 | -456.333648 | -456.323821 | -456.322877 | -456.369095 | 35.096 | CNC1(COC1)C(N)=O | CNC1(C(N)=O)COC1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 130.147 | 31.8041 | -1.5399 | 3 | 2 |
126,098 | 3.18006 | 1.55769 | 1.10423 | 2.5612 | 70.4 | -0.2563 | -0.0197 | 0.2366 | 1,056.0775 | 0.125547 | -437.872446 | -437.865105 | -437.86416 | -437.904647 | 27.602 | CC1OCC2=NOC=C12 | CC1OCc2nocc21 | false | CC1CCC2CCCC12 | c1onc2c1COC2 | 125.127 | 29.707 | 1.2658 | 3 | 0 |
57,904 | 2.81668 | 1.06779 | 0.97825 | 4.6011 | 82.17 | -0.2333 | 0.0241 | 0.2574 | 1,355.3613 | 0.181307 | -420.406092 | -420.395624 | -420.39468 | -420.442471 | 36.844 | CC1NC1C(=O)N(C)C | CC1NC1C(=O)N(C)C | true | CC(C)C(C)C1CC1C | C1CN1 | 128.175 | 35.0797 | -0.5651 | 2 | 1 |
54,830 | 2.75823 | 1.36663 | 1.04913 | 3.4047 | 81.86 | -0.2292 | 0.0176 | 0.2468 | 1,209.0289 | 0.169038 | -403.143521 | -403.13409 | -403.133146 | -403.177889 | 34.628 | CC(=O)N1C2CCC12C | CC(=O)N1C2CCC21C | false | CC(C)C1C2CCC21C | C1CC2NC12 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
96,205 | 2.68384 | 1.39099 | 0.98123 | 1.0214 | 87.42 | -0.2301 | -0.0183 | 0.2118 | 1,218.9939 | 0.158673 | -385.87409 | -385.865304 | -385.86436 | -385.907311 | 33.753 | CC1OCCC=C1C#C | C#CC1=CCCOC1C | false | CCC1CCCCC1C | C1=CCOCC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
117,203 | 3.38064 | 0.97517 | 0.81676 | 1.7825 | 80.79 | -0.2631 | 0.0191 | 0.2822 | 1,485.2565 | 0.180575 | -424.263871 | -424.253746 | -424.252801 | -424.299815 | 36.562 | CCOC(=O)C1(C)CC1 | CCOC(=O)C1(C)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
16 | 20.15852 | 20.15302 | 12.5891 | 0.0005 | 30.82 | -0.2888 | 0.1042 | 0.393 | 155.8145 | 0.081231 | -117.824798 | -117.821426 | -117.820482 | -117.849087 | 11.041 | C1CC1 | C1CC1 | true | C1CC1 | C1CC1 | 42.081 | 13.851 | 1.1703 | 0 | 0 |
111,493 | 2.62828 | 1.35027 | 1.09223 | 2.2023 | 80.58 | -0.2238 | 0.0708 | 0.2946 | 1,196.9228 | 0.19564 | -404.322625 | -404.313718 | -404.312774 | -404.355851 | 34.69 | CC1CN2CC2C1CO | CC1CN2CC2C1CO | true | CCC1C(C)CC2CC21 | C1CC2CN2C1 | 127.187 | 35.1008 | -0.0712 | 2 | 1 |
2,868 | 7.22002 | 1.78967 | 1.48072 | 0.7776 | 72.43 | -0.2236 | -0.0137 | 0.2099 | 816.4254 | 0.125646 | -271.372094 | -271.36541 | -271.364465 | -271.40255 | 25.138 | C#CC1=CCCC1 | C#CC1=CCCC1 | true | CCC1CCCC1 | C1=CCCC1 | 92.141 | 30.767 | 1.7299 | 0 | 0 |
23,553 | 2.32549 | 1.56617 | 1.03352 | 3.0252 | 72.1 | -0.2367 | -0.0053 | 0.2314 | 1,132.9507 | 0.135662 | -455.041015 | -455.032635 | -455.031691 | -455.073949 | 31.933 | OCC1C2NC2C1=NO | OCC1C(=NO)C2NC12 | false | CCC1C(CC)C2CC12 | N=C1CC2NC12 | 128.131 | 30.509 | -1.2209 | 4 | 3 |
117,594 | 2.12589 | 1.10069 | 0.92205 | 5.4382 | 76.89 | -0.2886 | -0.0201 | 0.2685 | 1,369.5636 | 0.146117 | -398.141813 | -398.131523 | -398.130578 | -398.177247 | 36.302 | CCCC(N)(C#N)C#N | CCCC(N)(C#N)C#N | true | CCCC(C)(CC)CC | 123.159 | 33.0524 | 0.53116 | 3 | 1 | |
78,763 | 2.48614 | 1.55015 | 1.25557 | 1.132 | 82.37 | -0.2322 | 0.074 | 0.3062 | 1,119.3807 | 0.181037 | -387.049601 | -387.040594 | -387.03965 | -387.082539 | 35.365 | CC1C2C3C2(C)CC13O | CC1C2C3C2(C)CC13O | true | CC1C2C3C1(C)CC23C | C1C2CC3C1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
70,994 | 2.98945 | 1.53981 | 1.38353 | 2.0493 | 82.74 | -0.2335 | 0.0604 | 0.2938 | 1,043.8423 | 0.183825 | -386.989383 | -386.981846 | -386.980902 | -387.020649 | 31.849 | CC12CC3(CC1)OCC23 | CC12CCC3(C1)OCC23 | false | CC12CCC3(CCC13)C2 | C1CC23CC1C2CO3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
85,700 | 2.52018 | 1.36382 | 1.0547 | 1.2983 | 78.13 | -0.2411 | 0.0465 | 0.2876 | 1,169.1745 | 0.146604 | -401.870715 | -401.861959 | -401.861015 | -401.904064 | 33.658 | OC1CC(C#C)C11CN1 | C#CC1CC(O)C12CN2 | false | CCC1CC(C)C12CC2 | C1CC2(C1)CN2 | 123.155 | 33.6805 | -0.6576 | 2 | 2 |
47,468 | 3.39306 | 1.10521 | 0.88668 | 1.8914 | 73.75 | -0.2432 | -0.029 | 0.2142 | 1,277.6586 | 0.134373 | -421.80744 | -421.79871 | -421.797765 | -421.841579 | 31.821 | O=C1COCC1CC#C | C#CCC1COCC1=O | false | CCCC1CCCC1C | O=C1CCOC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
64,838 | 3.09468 | 1.17702 | 1.13504 | 3.2905 | 69.09 | -0.2645 | -0.0769 | 0.1875 | 1,098.6854 | 0.100121 | -436.720715 | -436.712663 | -436.711719 | -436.753814 | 29.622 | OC1(CC(=O)C=C1)C#N | N#CC1(O)C=CC(=O)C1 | false | CCC1(C)CCC(C)C1 | O=C1C=CCC1 | 123.111 | 29.3268 | -0.22992 | 3 | 1 |
58,627 | 2.29638 | 1.23295 | 1.1056 | 2.9189 | 77.44 | -0.2472 | 0.0636 | 0.3108 | 1,263.9288 | 0.192726 | -441.455857 | -441.445587 | -441.444643 | -441.490698 | 39.109 | CC(O)C1(CN1)C(C)O | CC(O)C1(C(C)O)CN1 | false | CC(C)C1(C(C)C)CC1 | C1CN1 | 131.175 | 34.0953 | -0.91 | 3 | 3 |
8,851 | 3.86492 | 1.34071 | 1.12922 | 3.6343 | 56.01 | -0.2753 | -0.0527 | 0.2226 | 1,039.7383 | 0.104018 | -456.843478 | -456.83475 | -456.833805 | -456.877672 | 29.146 | COC(=O)C(O)C=O | COC(=O)C(O)C=O | true | CCC(C)C(C)CC | 118.088 | 24.0868 | -1.2808 | 4 | 1 | |
130,458 | 3.50437 | 1.16304 | 0.92103 | 3.1688 | 72.44 | -0.2026 | 0.0154 | 0.2181 | 1,242.8142 | 0.138165 | -451.316956 | -451.308742 | -451.307798 | -451.350304 | 30.184 | [NH3+]CCN=C1[N-]N=CO1 | [NH3+]CCN=c1[n-]nco1 | false | CCCCC1CCCC1 | N=c1[n-]nco1 | 128.135 | 28.0081 | -2.2256 | 3 | 1 |
116,824 | 18.9694 | 0.39481 | 0.38865 | 6.5397 | 101.91 | -0.2672 | -0.0809 | 0.1863 | 2,617.9044 | 0.09916 | -399.49739 | -399.487891 | -399.486947 | -399.532957 | 31.543 | COCC#CC#CC#N | COCC#CC#CC#N | true | CCCCCCCCC | 119.123 | 33.041 | 0.16318 | 2 | 0 | |
130,821 | 3.28058 | 1.30583 | 0.93404 | 2.9523 | 67.2 | -0.251 | -0.096 | 0.1551 | 1,135.3812 | 0.090424 | -452.783514 | -452.776031 | -452.775087 | -452.816319 | 26.412 | O=CC(=O)C1=CNN=C1 | O=CC(=O)c1cn[nH]c1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 124.099 | 28.9822 | -0.2087 | 3 | 1 |
20,802 | 3.25493 | 1.7649 | 1.24621 | 3.8481 | 67.43 | -0.2101 | 0.0143 | 0.2244 | 975.6925 | 0.131061 | -379.924404 | -379.916424 | -379.91548 | -379.957309 | 28.981 | CCC1=C(N)ON=C1 | CCc1cnoc1N | false | CCC1CCCC1C | c1cnoc1 | 112.132 | 30.2934 | 0.8192 | 3 | 1 |
24,588 | 4.83944 | 1.03637 | 0.9518 | 4.4557 | 75.16 | -0.2184 | 0.0214 | 0.2398 | 1,238.7525 | 0.1387 | -418.020055 | -418.012421 | -418.011477 | -418.05358 | 27.942 | C1CC(O1)C1=CN=CN1 | c1ncc(C2CCO2)[nH]1 | false | C1CCC(C2CCC2)C1 | c1ncc(C2CCO2)[nH]1 | 124.143 | 31.8977 | 0.8711 | 2 | 1 |
36,238 | 4.2877 | 1.10029 | 1.0367 | 1.4604 | 79.69 | -0.2432 | 0.05 | 0.2933 | 1,186.296 | 0.148252 | -364.716565 | -364.708884 | -364.70794 | -364.749275 | 30.04 | C#CCC1C2C3CC1N23 | C#CCC1C2CC3C1N23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1N23 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
7,335 | 5.01569 | 1.07291 | 1.02823 | 12.9178 | 61.67 | -0.1976 | -0.0208 | 0.1768 | 1,155.6876 | 0.117031 | -436.91929 | -436.910797 | -436.909853 | -436.953531 | 28.7 | C[NH2+]CC(=O)C([O-])=O | C[NH2+]CC(=O)C(=O)[O-] | false | CCCC(C)C(C)C | 117.104 | 22.7304 | -3.5014 | 3 | 1 | |
15,882 | 2.8162 | 1.86948 | 1.24408 | 4.5353 | 64.89 | -0.2553 | 0.026 | 0.2813 | 976.4901 | 0.142212 | -401.020645 | -401.012345 | -401.011401 | -401.053476 | 30.252 | CC1NC(=O)C1CO | CC1NC(=O)C1CO | true | CCC1C(C)CC1C | O=C1CCN1 | 115.132 | 28.1805 | -0.8868 | 2 | 2 |
47,695 | 2.47843 | 1.67239 | 1.04741 | 4.7086 | 65.45 | -0.257 | 0.0025 | 0.2595 | 1,074.0284 | 0.11465 | -491.126654 | -491.118921 | -491.117976 | -491.159985 | 28.031 | N=C1NC(=O)OCCO1 | N=C1NC(=O)OCCO1 | true | CC1CCCCC(C)C1 | N=C1NC(=O)OCCO1 | 130.103 | 28.1624 | -0.32243 | 4 | 2 |
41,310 | 3.16104 | 2.11583 | 1.77263 | 0.2254 | 70.17 | -0.2299 | 0.0547 | 0.2847 | 824.7717 | 0.137495 | -421.717334 | -421.711218 | -421.710273 | -421.747345 | 26.372 | C1CC23OC4CC2OC134 | C1C2OC34CCC23OC14 | false | C1C2CC34CCC23CC14 | C1C2OC34CCC23OC14 | 124.139 | 29.059 | 0.4591 | 2 | 0 |
97,724 | 5.31572 | 0.66876 | 0.64298 | 2.1127 | 81.43 | -0.2293 | 0.0206 | 0.2499 | 1,727.4356 | 0.134411 | -421.738182 | -421.729206 | -421.728261 | -421.773357 | 32.079 | OCC#CC12CC1OC2 | OCC#CC12COC1C2 | false | CCCCC12CCC1C2 | C1OC2CC12 | 124.139 | 31.6518 | -0.229 | 2 | 1 |
12,955 | 2.73094 | 2.22704 | 1.70281 | 3.2076 | 57.76 | -0.2354 | -0.0016 | 0.2338 | 803.6887 | 0.107678 | -415.83357 | -415.826169 | -415.825225 | -415.864962 | 27.734 | NC1C2OC(=O)C12N | NC1C2OC(=O)C12N | true | CC1CC2C(C)C12C | O=C1OC2CC12 | 114.104 | 24.7738 | -2.0498 | 4 | 2 |
3,231 | 5.42525 | 2.69389 | 2.33684 | 3.4609 | 56.56 | -0.2172 | 0.0596 | 0.2769 | 612.3895 | 0.112643 | -324.471313 | -324.465359 | -324.464415 | -324.500637 | 23.345 | CC12NC1C1OC21 | CC12NC1C1OC12 | false | CC12CC1C1CC12 | N1C2C1C1OC21 | 97.117 | 23.9897 | -0.5021 | 2 | 1 |
108,985 | 2.68678 | 1.37829 | 1.07168 | 1.634 | 84.14 | -0.2093 | 0.027 | 0.2363 | 1,200.0885 | 0.182387 | -387.05748 | -387.048687 | -387.047743 | -387.090738 | 34.236 | CC12CC(C1)C=C2CO | CC12CC(C=C1CO)C2 | false | CCC1CC2CC1(C)C2 | C1=CC2CC1C2 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
28,262 | 4.78807 | 1.21103 | 0.98257 | 2.4356 | 71 | -0.1927 | 0.0507 | 0.2434 | 1,142.874 | 0.128353 | -434.092168 | -434.084718 | -434.083774 | -434.124168 | 28.387 | OC1=NC2=C(CNC2)N1 | Oc1nc2c([nH]1)CNC2 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)CNC2 | 125.131 | 30.7962 | -0.2815 | 3 | 3 |
74,964 | 2.42848 | 1.86229 | 1.4487 | 2.2609 | 75.02 | -0.234 | 0.0097 | 0.2437 | 992.4402 | 0.159254 | -423.031121 | -423.023094 | -423.02215 | -423.063157 | 31.678 | CC1=CC2OCC1(C)O2 | CC1=CC2OCC1(C)O2 | true | CC1CC2CCC1(C)C2 | C1=CC2OCC1O2 | 126.155 | 32.987 | 1.0779 | 2 | 0 |
132,159 | 3.18996 | 1.33333 | 0.94198 | 7.6977 | 69.37 | -0.2148 | -0.0128 | 0.202 | 1,132.4644 | 0.102087 | -478.019446 | -478.01178 | -478.010836 | -478.051421 | 29.468 | NC1=CC(=O)C(F)=CN1 | Nc1cc(=O)c(F)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 128.106 | 31.4331 | 0.0962 | 2 | 2 |
127,426 | 2.33257 | 1.62053 | 0.97279 | 1.8674 | 76.34 | -0.2035 | 0.0458 | 0.2493 | 1,204.3793 | 0.147666 | -435.28885 | -435.278992 | -435.278048 | -435.324781 | 34.688 | CN1N=C(C)C(N)=C1O | Cc1nn(C)c(O)c1N | false | CC1CC(C)C(C)C1C | c1cn[nH]c1 | 127.147 | 34.0222 | 0.01632 | 4 | 2 |
87,307 | 1.85728 | 1.60888 | 1.05655 | 1.4502 | 84.29 | -0.2344 | 0.0355 | 0.2699 | 1,200.744 | 0.143649 | -364.705461 | -364.69567 | -364.694726 | -364.739918 | 36.425 | CN1CC1(CC#C)C#C | C#CCC1(C#C)CN1C | false | CCCC1(CC)CC1C | C1CN1 | 119.167 | 37.644 | 0.3271 | 1 | 0 |
28,884 | 2.39842 | 1.84036 | 1.05062 | 3.7472 | 79.46 | -0.2177 | 0.0041 | 0.2218 | 1,099.0639 | 0.139009 | -414.27103 | -414.262709 | -414.261765 | -414.303483 | 32.259 | CC1=C(N)N=CN=C1N | Cc1c(N)ncnc1N | false | CC1CCCC(C)C1C | c1cncnc1 | 124.147 | 35.5938 | -0.05058 | 4 | 2 |
10,748 | 3.16177 | 1.67644 | 1.43269 | 4.1863 | 64.85 | -0.2558 | 0.0092 | 0.265 | 924.1071 | 0.129425 | -379.901616 | -379.893142 | -379.892198 | -379.934312 | 30.876 | CC(O)(C#N)C1CN1 | CC(O)(C#N)C1CN1 | true | CCC(C)(C)C1CC1 | C1CN1 | 112.132 | 28.0275 | -0.76722 | 3 | 2 |
83,040 | 2.27317 | 1.78603 | 1.36195 | 4.0108 | 79.07 | -0.2316 | -0.0542 | 0.1774 | 1,013.6689 | 0.148684 | -401.949356 | -401.941446 | -401.940501 | -401.981677 | 30.406 | CN1C2CC=CC(=O)C12 | CN1C2CC=CC(=O)C21 | false | CC1CCCC2C(C)C12 | O=C1C=CCC2NC12 | 123.155 | 34.103 | 0.198 | 2 | 0 |
112,943 | 4.19861 | 0.87399 | 0.77554 | 3 | 75.73 | -0.2332 | 0.0316 | 0.2648 | 1,502.9952 | 0.170319 | -440.313931 | -440.304229 | -440.303285 | -440.349492 | 35.137 | CCC1CC(O1)C(N)=O | CCC1CC(C(N)=O)O1 | false | CCC1CC(C(C)C)C1 | C1COC1 | 129.159 | 32.7634 | 0.0392 | 2 | 1 |
18,353 | 3.43692 | 2.21248 | 1.61016 | 0.8927 | 64.42 | -0.2488 | -0.0045 | 0.2444 | 803.0185 | 0.132176 | -383.720298 | -383.713599 | -383.712655 | -383.751352 | 25.819 | OC1C=CC2OCC12 | OC1C=CC2OCC12 | true | CC1CCC2CCC12 | C1=CC2OCC2C1 | 112.128 | 28.3768 | -0.0679 | 2 | 1 |
44,454 | 4.21485 | 1.4792 | 1.34748 | 3.7493 | 70.63 | -0.2523 | 0.0234 | 0.2757 | 954.4612 | 0.125396 | -437.811882 | -437.805374 | -437.80443 | -437.842659 | 26.788 | N=C1CC23CC(O2)C3O1 | N=C1CC23CC(O2)C3O1 | true | CC1CC2C3CC2(C1)C3 | N=C1CC23CC(O2)C3O1 | 125.127 | 29.4377 | 0.29387 | 3 | 1 |
6,359 | 5.70446 | 1.13827 | 0.96107 | 5.1276 | 56.63 | -0.2606 | 0.0127 | 0.2734 | 1,152.93 | 0.106529 | -453.070527 | -453.061776 | -453.060832 | -453.104809 | 29.574 | COC(=O)NC(N)=O | COC(=O)NC(N)=O | true | CCC(C)CC(C)C | 118.092 | 25.1241 | -0.5789 | 3 | 2 | |
57,216 | 2.51541 | 1.28212 | 1.13765 | 3.2044 | 67.08 | -0.2596 | 0.011 | 0.2706 | 1,147.049 | 0.146572 | -476.234745 | -476.225413 | -476.224469 | -476.269369 | 34.087 | CC1(CO1)C([NH3+])C([O-])=O | CC1(C([NH3+])C(=O)[O-])CO1 | false | CC(C)C(C)C1(C)CC1 | C1CO1 | 131.131 | 26.0401 | -2.8643 | 3 | 1 |
42,709 | 3.31504 | 1.9017 | 1.80214 | 3.9804 | 66.8 | -0.2398 | -0.0183 | 0.2215 | 804.7171 | 0.114271 | -420.559896 | -420.554157 | -420.553213 | -420.589887 | 24.151 | O=C1C2C3OC4C3C2C14 | O=C1C2C3OC4C1C2C34 | false | CC1C2C3CC4C1C2C34 | O=C1C2C3OC4C1C2C34 | 122.123 | 27.628 | -0.1715 | 2 | 0 |
111,406 | 1.98776 | 1.46496 | 0.97559 | 2.5588 | 81.45 | -0.2265 | 0.0691 | 0.2956 | 1,295.088 | 0.19412 | -404.29587 | -404.286345 | -404.2854 | -404.330345 | 35.68 | CCC1C(CO)C2CN12 | CCC1C(CO)C2CN12 | true | CCC1C(CC)C2CC12 | C1CN2CC12 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
8,866 | 3.8982 | 1.28687 | 1.08393 | 4.177 | 63.57 | -0.2794 | -0.0864 | 0.1931 | 1,086.2459 | 0.115517 | -399.802599 | -399.79344 | -399.792496 | -399.837178 | 30.602 | COC(C)C(=O)C#N | COC(C)C(=O)C#N | true | CCC(C)C(C)CC | 113.116 | 27.091 | 0.11398 | 3 | 0 | |
116,327 | 3.01688 | 1.26733 | 0.99037 | 2.6705 | 78.61 | -0.2505 | 0.0785 | 0.329 | 1,253.7226 | 0.183559 | -424.214007 | -424.205417 | -424.204473 | -424.247413 | 32.696 | COC1CCCC2OC12 | COC1CCCC2OC12 | true | CCC1CCCC2CC12 | C1CCC2OC2C1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
19,095 | 3.64136 | 2.76558 | 2.75089 | 1.7426 | 68.94 | -0.2108 | 0.0678 | 0.2787 | 651.5102 | 0.146295 | -326.643261 | -326.638223 | -326.637279 | -326.671949 | 22.362 | C1C2C3CC4C1C2N34 | C1C2C3CC4C1C2N34 | true | C1C2C3CC4C1C2C34 | C1C2C3CC4C1C2N34 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
54,693 | 4.01544 | 1.22766 | 1.17435 | 2.0576 | 75.43 | -0.2411 | -0.0172 | 0.2239 | 1,109.6024 | 0.14738 | -401.895076 | -401.887211 | -401.886267 | -401.928108 | 29.744 | CC(=O)C1C2C3C1CN23 | CC(=O)C1C2CN3C2C13 | false | CC(C)C1C2CC3C2C31 | C1C2CN3C1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
6,589 | 3.86299 | 1.82039 | 1.56564 | 1.7944 | 67.02 | -0.2517 | 0.0748 | 0.3265 | 860.2554 | 0.154449 | -384.93177 | -384.924517 | -384.923572 | -384.962463 | 29.816 | OC12CC(O)(C1)CC2 | OC12CCC(O)(C1)C2 | false | CC12CCC(C)(C1)C2 | C1CC2CC1C2 | 114.144 | 28.3676 | 0.0362 | 2 | 2 |
2,194 | 4.0572 | 2.63134 | 1.84225 | 2.9275 | 49.93 | -0.2659 | -0.003 | 0.2629 | 681.6803 | 0.100613 | -381.612946 | -381.605844 | -381.6049 | -381.6442 | 24.633 | CC1OC(=O)C1O | CC1OC(=O)C1O | true | CC1CC(C)C1C | O=C1CCO1 | 102.089 | 21.5608 | -0.7074 | 3 | 1 |
30,540 | 6.59675 | 0.79866 | 0.71386 | 9.4125 | 92.68 | -0.1563 | -0.0502 | 0.1061 | 1,487.6996 | 0.114413 | -450.130112 | -450.121797 | -450.120852 | -450.163475 | 30.656 | NC=[NH+]C1=CN=C(O)[N-]1 | NC=[NH+]c1cnc(O)[n-]1 | false | CCCC1CCC(C)C1 | c1c[n-]cn1 | 126.119 | 30.0959 | -2.5565 | 2 | 3 |
33,357 | 6.10857 | 0.64674 | 0.60557 | 1.5108 | 99.33 | -0.2366 | -0.0072 | 0.2294 | 1,824.917 | 0.159428 | -348.722578 | -348.713354 | -348.712409 | -348.758443 | 33.718 | C#CC#CC1CCCC1 | C#CC#CC1CCCC1 | true | CCCCC1CCCC1 | C1CCCC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
59,729 | 3.14653 | 1.15889 | 1.00272 | 2.0646 | 80.04 | -0.2451 | 0.0216 | 0.2666 | 1,271.4675 | 0.182736 | -424.236832 | -424.227839 | -424.226895 | -424.270356 | 34.596 | CC(O)C1CC=CCO1 | CC(O)C1CC=CCO1 | true | CC(C)C1CCCCC1 | C1=CCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
96,674 | 3.88473 | 0.75048 | 0.63673 | 7.9098 | 77.23 | -0.2425 | 0.0111 | 0.2536 | 1,717.8498 | 0.15744 | -456.391812 | -456.381415 | -456.380471 | -456.428387 | 35.967 | C[NH+]=C(C)NCC([O-])=O | C[NH+]=C(C)NCC(=O)[O-] | false | CCC(C)CCC(C)C | 130.147 | 30.5774 | -3.5453 | 2 | 2 | |
37,100 | 2.22761 | 2.04215 | 1.33195 | 3.3461 | 72.51 | -0.2574 | 0.0624 | 0.3197 | 984.4723 | 0.135223 | -421.743241 | -421.735813 | -421.734868 | -421.77509 | 29.15 | O1CC11C2CC2C11OC1 | C1C2C1C1(CO1)C21CO1 | false | C1C2C1C1(CC1)C21CC1 | C1C2C1C1(CO1)C21CO1 | 124.139 | 28.963 | 0.1741 | 2 | 0 |
123,615 | 4.17031 | 1.57972 | 1.25089 | 3.865 | 70.23 | -0.2302 | -0.0069 | 0.2234 | 946.9486 | 0.116826 | -412.947701 | -412.941545 | -412.940601 | -412.97815 | 24.749 | C1C2N1CC1=C2N=NN1 | C1c2[nH]nnc2C2CN12 | false | C1CC2CC3CC3C2C1 | C1c2[nH]nnc2C2CN12 | 122.131 | 29.5337 | -0.325 | 3 | 1 |
90,734 | 3.09415 | 1.3433 | 1.06139 | 3.7887 | 78.86 | -0.2344 | 0.0342 | 0.2686 | 1,176.5544 | 0.173211 | -403.193171 | -403.184989 | -403.184045 | -403.226073 | 31.633 | CC1CC2C1CNC2=O | CC1CC2C(=O)NCC12 | false | CC1CC2C(C)CCC12 | O=C1NCC2CCC12 | 125.171 | 33.7707 | 0.3884 | 1 | 1 |
14,326 | 4.32022 | 1.76148 | 1.49823 | 3.7997 | 67.95 | -0.2383 | 0.0383 | 0.2766 | 869.253 | 0.145161 | -363.904727 | -363.898058 | -363.897114 | -363.935736 | 26.143 | O=C1CC2CCC2N1 | O=C1CC2CCC2N1 | true | CC1CC2CCC2C1 | O=C1CC2CCC2N1 | 111.144 | 29.2717 | 0.2849 | 1 | 1 |
112,375 | 2.64622 | 1.25912 | 0.91275 | 2.5154 | 73.67 | -0.2454 | -0.0369 | 0.2086 | 1,273.5688 | 0.146939 | -439.154178 | -439.145194 | -439.14425 | -439.18901 | 32.15 | CCN1CC(=O)CC1=O | CCN1CC(=O)CC1=O | true | CCC1CC(C)CC1C | O=C1CNC(=O)C1 | 127.143 | 31.878 | -0.1923 | 2 | 0 |
8,159 | 3.95338 | 1.7845 | 1.48665 | 1.074 | 67.83 | -0.2391 | 0.094 | 0.3331 | 914.2321 | 0.152628 | -384.9328 | -384.92503 | -384.924086 | -384.964489 | 29.815 | CC1OC2CC2(C)O1 | CC1OC2CC2(C)O1 | true | CC1CC2CC2(C)C1 | C1OC2CC2O1 | 114.144 | 28.442 | 0.9102 | 2 | 0 |
16,813 | 3.67028 | 1.86322 | 1.40509 | 3.4127 | 68.05 | -0.2312 | -0.0154 | 0.2159 | 899.6034 | 0.143343 | -363.871768 | -363.864597 | -363.863652 | -363.903045 | 27.736 | CC1CC(=O)C2NC12 | CC1CC(=O)C2NC12 | true | CC1CC(C)C2CC12 | O=C1CCC2NC12 | 111.144 | 29.4997 | -0.0643 | 2 | 1 |
43,398 | 2.54223 | 1.78453 | 1.18681 | 5.1519 | 80.22 | -0.2147 | -0.026 | 0.1887 | 1,045.5445 | 0.150113 | -401.975965 | -401.968283 | -401.967339 | -402.007967 | 30.354 | O=C1C=CNCC11CC1 | O=C1C=CNCC12CC2 | false | CC1CCCCC12CC2 | O=C1C=CNCC12CC2 | 123.155 | 33.8167 | 0.4526 | 2 | 1 |
115,809 | 3.98253 | 1.10594 | 0.98339 | 1.3403 | 79.51 | -0.2546 | 0.0928 | 0.3473 | 1,290.5019 | 0.182107 | -424.219741 | -424.210653 | -424.209709 | -424.253456 | 34.102 | COC1OCC2(C)CC12 | COC1OCC2(C)CC12 | true | CCC1CCC2(C)CC12 | C1OCC2CC12 | 128.171 | 32.963 | 1.0153 | 2 | 0 |
1,076 | 7.66386 | 1.97544 | 1.58613 | 1.1142 | 50.99 | -0.2382 | 0.0079 | 0.2461 | 718.2476 | 0.091162 | -360.532987 | -360.526716 | -360.525772 | -360.563644 | 21.719 | OCC1=COC=N1 | OCc1cocn1 | false | CCC1CCCC1 | c1cocn1 | 99.089 | 22.4258 | 0.1669 | 3 | 1 |
53,032 | 5.36346 | 0.90306 | 0.85423 | 1.6221 | 87.7 | -0.2277 | 0.0316 | 0.2593 | 1,413.1339 | 0.147925 | -364.734051 | -364.725779 | -364.724835 | -364.768463 | 30.622 | CC#CC12CC3CC1N23 | CC#CC12CC3CC1N32 | false | CCCC12CC3CC1C32 | C1C2CC3C1N23 | 119.167 | 34.83 | 0.6087 | 1 | 0 |
51,706 | 3.41069 | 0.97054 | 0.8183 | 4.0977 | 69.07 | -0.2576 | -0.0326 | 0.2251 | 1,363.0524 | 0.135368 | -459.02166 | -459.013119 | -459.012175 | -459.056337 | 30.21 | O=CCC1CCC(=O)O1 | O=CCC1CCC(=O)O1 | true | CCCC1CCC(C)C1 | O=C1CCCO1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
30,405 | 2.61215 | 1.53656 | 0.97436 | 1.4973 | 84.04 | -0.1917 | -0.0207 | 0.171 | 1,175.0574 | 0.137308 | -418.029671 | -418.02138 | -418.020436 | -418.062392 | 31.63 | CN=C1C=COC=C1N | CN=c1ccocc1N | false | CCC1CCCCC1C | N=c1ccocc1 | 124.143 | 34.6074 | 0.3923 | 3 | 1 |
53,414 | 4.07404 | 0.93401 | 0.84032 | 2.6198 | 81.43 | -0.2351 | 0.0467 | 0.2818 | 1,424.1556 | 0.14763 | -401.893479 | -401.8847 | -401.883755 | -401.92891 | 31.459 | CC#CC1OCC2NC12 | CC#CC1OCC2NC21 | false | CCCC1CCC2CC12 | C1OCC2NC12 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
57,715 | 3.00599 | 0.92794 | 0.86354 | 4.7329 | 74.31 | -0.261 | 0.0133 | 0.2743 | 1,381.5876 | 0.146986 | -435.302686 | -435.292654 | -435.29171 | -435.338349 | 35.696 | CC(N)(CNC=O)C#N | CC(N)(C#N)CNC=O | false | CCCCC(C)(C)CC | 127.147 | 32.2721 | -1.02662 | 3 | 2 | |
67,369 | 3.0719 | 1.95577 | 1.37449 | 1.3559 | 56.95 | -0.2602 | -0.0234 | 0.2369 | 860.8062 | 0.088917 | -493.655198 | -493.648742 | -493.647798 | -493.685896 | 25.583 | OC12C3OC1C3OC2=O | O=C1OC2C3OC2C13O | false | CC1CC2C3CC2C13C | O=C1OC2C3OC2C13 | 128.083 | 23.4908 | -1.5761 | 4 | 1 |
88,269 | 3.15701 | 1.06696 | 0.95154 | 3.0519 | 72.63 | -0.2524 | -0.0644 | 0.188 | 1,283.7876 | 0.134434 | -455.147958 | -455.13865 | -455.137706 | -455.182501 | 33.877 | CC1OC1C(=O)C(N)=N | CC1OC1C(=O)C(=N)N | false | CC(C)C(C)C1CC1C | C1CO1 | 128.131 | 31.2561 | -0.72123 | 3 | 2 |
27,710 | 2.93446 | 1.27233 | 0.8903 | 2.7935 | 87.44 | -0.1615 | 0.0213 | 0.1828 | 1,249.2468 | 0.124517 | -396.931435 | -396.922155 | -396.921211 | -396.964784 | 35.07 | NC1=CC(N)=C(N1)C#C | C#Cc1[nH]c(N)cc1N | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 121.143 | 37.5525 | 0.1604 | 2 | 3 |
99,558 | 2.34269 | 1.2051 | 0.95354 | 2.3064 | 76.64 | -0.2647 | 0.0255 | 0.2903 | 1,278.4894 | 0.131228 | -421.731124 | -421.720795 | -421.719851 | -421.766546 | 36.862 | COC(C#C)C(O)C#C | C#CC(O)C(C#C)OC | false | CCC(C)C(CC)CC | 124.139 | 34.4698 | -0.3713 | 2 | 1 | |
112,562 | 2.41489 | 1.19987 | 1.04924 | 0.9641 | 89.62 | -0.2424 | 0.0795 | 0.3219 | 1,350.2983 | 0.226465 | -389.484463 | -389.473692 | -389.472748 | -389.519484 | 40.636 | COC1CC(C)(C)C1C | COC1CC(C)(C)C1C | true | CCC1CC(C)(C)C1C | C1CCC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
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