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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
42,541 | 4.61385 | 1.2265 | 1.1361 | 3.5529 | 67.78 | -0.252 | -0.0342 | 0.2178 | 1,022.2577 | 0.089902 | -415.553332 | -415.54656 | -415.545616 | -415.584664 | 25.964 | O=C1C2C3C1NC23C#N | N#CC12NC3C(=O)C1C32 | false | CCC12CC3C(C)C1C32 | O=C1C2NC3C1C23 | 120.111 | 27.2547 | -0.95072 | 3 | 1 |
100,264 | 1.9086 | 1.28729 | 1.15467 | 3.246 | 84.71 | -0.2384 | 0.0343 | 0.2727 | 1,302.2141 | 0.214754 | -405.596656 | -405.584971 | -405.584027 | -405.634002 | 42.539 | CCC(C)(CC)C(N)=O | CCC(C)(CC)C(N)=O | true | CCC(C)(CC)C(C)C | 129.203 | 37.8834 | 1.298 | 1 | 1 | |
114,697 | 3.79894 | 1.08413 | 0.97008 | 1.0283 | 78.96 | -0.2386 | 0.0946 | 0.3332 | 1,322.9244 | 0.181036 | -424.221393 | -424.212237 | -424.211293 | -424.255273 | 34.711 | CCC1OC2CC2(C)O1 | CCC1OC2CC2(C)O1 | true | CCC1CC2CC2(C)C1 | C1OC2CC2O1 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
84,688 | 2.19803 | 1.79358 | 1.40726 | 1.486 | 75.48 | -0.2376 | 0.0061 | 0.2438 | 1,013.3395 | 0.159451 | -423.018645 | -423.01036 | -423.009416 | -423.051508 | 32.687 | OC1C=CC2CCC12O | OC1C=CC2CCC12O | true | CC1CCC2CCC12C | C1=CC2CCC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
36,164 | 3.64851 | 1.21905 | 1.10834 | 1.6457 | 77.25 | -0.2343 | 0.0506 | 0.2849 | 1,123.6504 | 0.134479 | -384.559556 | -384.551859 | -384.550915 | -384.592075 | 30.07 | C#CCC12CC3C1OC23 | C#CCC12CC3C1OC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 120.151 | 32.651 | 0.797 | 1 | 0 |
100,169 | 2.0357 | 1.49367 | 1.09074 | 1.1975 | 68.7 | -0.2493 | -0.0406 | 0.2087 | 1,157.9076 | 0.144932 | -476.261785 | -476.251553 | -476.250608 | -476.297087 | 36.61 | CC(CO)(C=O)C(N)=O | CC(C=O)(CO)C(N)=O | false | CCC(C)(CC)C(C)C | 131.131 | 30.4512 | -1.3308 | 3 | 2 | |
59,678 | 2.11285 | 1.35257 | 0.98359 | 3.9211 | 86.09 | -0.2973 | 0.0317 | 0.329 | 1,309.6761 | 0.193859 | -367.231502 | -367.221701 | -367.220757 | -367.266197 | 36.408 | CC(C)C1CCC1C#N | CC(C)C1CCC1C#N | true | CCC1CCC1C(C)C | C1CCC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
106,262 | 3.05415 | 1.27491 | 1.08033 | 2.9044 | 73.14 | -0.2478 | -0.0034 | 0.2444 | 1,167.4825 | 0.146172 | -439.028616 | -439.019589 | -439.018645 | -439.062529 | 33.23 | CC12CC(CO)(N1)C2=O | CC12CC(CO)(N1)C2=O | true | CCC12CC(C)(C1)C2C | O=C1C2CC1N2 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
27,711 | 2.94102 | 1.28106 | 0.89471 | 6.0509 | 80.42 | -0.1854 | 0.0036 | 0.189 | 1,219.2016 | 0.114766 | -413.039824 | -413.031125 | -413.030181 | -413.072816 | 32.549 | NC1=CC(N)=C(N1)C#N | N#Cc1[nH]c(N)cc1N | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 122.131 | 34.3325 | 0.05078 | 3 | 3 |
118,330 | 2.22127 | 1.1274 | 0.84181 | 2.393 | 74.23 | -0.2415 | -0.0429 | 0.1986 | 1,418.7646 | 0.15406 | -460.182451 | -460.171752 | -460.170807 | -460.219536 | 36.385 | CCOC(C=O)C(C)=O | CCOC(C=O)C(C)=O | true | CCCC(CC)C(C)C | 130.143 | 32.159 | 0.1794 | 3 | 0 | |
73,537 | 2.45395 | 1.92775 | 1.57631 | 1.4554 | 81.55 | -0.2382 | 0.0825 | 0.3206 | 973.34 | 0.184292 | -387.019138 | -387.01155 | -387.010606 | -387.050918 | 31.41 | CC12CCOC11CC2C1 | CC12CCOC13CC2C3 | false | CC12CCCC13CC2C3 | C1CC2C3CC2(C3)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
98,352 | 3.71454 | 0.82041 | 0.7359 | 2.9053 | 77.33 | -0.2508 | -0.029 | 0.2217 | 1,586.5617 | 0.16845 | -440.342289 | -440.331762 | -440.330818 | -440.378971 | 36.701 | CCC(=O)C(C)NC=O | CCC(=O)C(C)NC=O | true | CCCC(C)C(C)CC | 129.159 | 33.9597 | 0.1 | 2 | 1 | |
120,332 | 2.96441 | 0.93997 | 0.90379 | 1.3342 | 84.95 | -0.258 | 0.0776 | 0.3357 | 1,442.7382 | 0.207589 | -388.28577 | -388.276494 | -388.27555 | -388.320572 | 34.887 | OCCC1C2CCCC12 | OCCC1C2CCCC12 | true | CCCC1C2CCCC12 | C1CC2CC2C1 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
132,347 | 1.89903 | 1.77775 | 0.92396 | 4.4365 | 76.36 | -0.23 | -0.0047 | 0.2253 | 1,199.754 | 0.124754 | -442.113707 | -442.105568 | -442.104624 | -442.146408 | 31.055 | CC1=CC(N)=CC(F)=N1 | Cc1cc(N)cc(F)n1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 126.134 | 33.3444 | 1.11132 | 2 | 1 |
16,349 | 2.59729 | 2.19714 | 1.405 | 2.9623 | 73.17 | -0.2348 | -0.0164 | 0.2184 | 933.2623 | 0.152684 | -347.808324 | -347.800284 | -347.79934 | -347.840965 | 30.125 | CC1CC(=O)C11CC1 | CC1CC(=O)C12CC2 | false | CC1CC(C)C12CC2 | O=C1CCC12CC2 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
44,111 | 3.49167 | 1.70806 | 1.45823 | 3.3071 | 70.2 | -0.2461 | -0.039 | 0.2071 | 890.4642 | 0.115567 | -416.78201 | -416.77583 | -416.774886 | -416.812448 | 25.288 | O=C1NC2=NCC3C1C23 | O=C1NC2=NCC3C1C23 | true | CC1CC2CCC3C1C23 | O=C1NC2=NCC3C1C23 | 122.127 | 30.9147 | -0.6095 | 2 | 1 |
31,831 | 4.84408 | 1.00691 | 0.83987 | 2.6913 | 81.38 | -0.1899 | -0.0147 | 0.1752 | 1,333.9998 | 0.138226 | -418.070517 | -418.062449 | -418.061505 | -418.103058 | 30.976 | CNC1=CN=C(O)C=C1 | CNc1ccc(O)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 124.143 | 35.4485 | 0.8289 | 3 | 2 |
129,577 | 4.99291 | 1.0248 | 0.85156 | 6.086 | 74.92 | -0.2009 | 0.0233 | 0.2242 | 1,288.3158 | 0.127792 | -430.278842 | -430.270786 | -430.269841 | -430.311692 | 30.676 | NC(N)=[NH+]C1=CC=N[N-]1 | NC(N)=[NH+]c1ccn[n-]1 | false | CC(C)CC1CCCC1 | c1cn[n-]c1 | 125.135 | 31.5615 | -2.9757 | 1 | 3 |
59,437 | 2.40169 | 1.305 | 1.11213 | 3.2492 | 79.72 | -0.2418 | 0.0444 | 0.2862 | 1,223.239 | 0.18214 | -420.426615 | -420.416763 | -420.415819 | -420.461027 | 37.076 | CC(C)C1CN1C(N)=O | CC(C)C1CN1C(N)=O | true | CC(C)C1CC1C(C)C | C1CN1 | 128.175 | 34.9154 | 0.4053 | 1 | 1 |
109,501 | 2.31818 | 1.60685 | 0.9866 | 2.4414 | 61.64 | -0.2695 | -0.0579 | 0.2115 | 1,118.4433 | 0.112115 | -494.952166 | -494.94407 | -494.943126 | -494.985618 | 29.198 | OCC1C(=O)COC1=O | O=C1COC(=O)C1CO | false | CCC1C(C)CCC1C | O=C1COC(=O)C1 | 130.099 | 26.5418 | -1.2792 | 4 | 1 |
111,388 | 2.23815 | 1.69697 | 1.15747 | 4.5399 | 68.02 | -0.2672 | 0.0107 | 0.2779 | 1,051.955 | 0.123943 | -437.847749 | -437.839552 | -437.838608 | -437.880789 | 30.187 | OCC1C2OC2C1C#N | N#CC1C(CO)C2OC12 | false | CCC1C(CC)C2CC12 | C1CC2OC12 | 125.127 | 28.3398 | -0.48432 | 3 | 1 |
61,310 | 4.72521 | 0.66686 | 0.65292 | 1.6418 | 85.44 | -0.253 | 0.0487 | 0.3017 | 1,781.6986 | 0.179868 | -387.041076 | -387.030802 | -387.029858 | -387.077 | 37.769 | OC(CC#C)CC1CC1 | C#CCC(O)CC1CC1 | false | CCCC(C)CC1CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
74,497 | 3.41461 | 1.18002 | 1.00186 | 4.8319 | 83.68 | -0.2419 | 0.0004 | 0.2423 | 1,220.7204 | 0.148359 | -364.838934 | -364.830776 | -364.829832 | -364.871467 | 31.463 | CC1=CC2(CC2C1)C#N | CC1=CC2(C#N)CC2C1 | false | CCC12CC(C)CC1C2 | C1=CC2CC2C1 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
5,555 | 3.38173 | 1.89759 | 1.27908 | 1.902 | 64.49 | -0.1908 | 0.0185 | 0.2093 | 914.1869 | 0.120215 | -399.814512 | -399.807012 | -399.806068 | -399.846293 | 28.141 | NC1=C(CO)OC=C1 | Nc1ccoc1CO | false | CCC1CCCC1C | c1ccoc1 | 113.116 | 29.0432 | 0.3541 | 3 | 2 |
50,869 | 3.66499 | 0.90709 | 0.75113 | 5.4325 | 71.37 | -0.2482 | -0.0324 | 0.2158 | 1,455.1834 | 0.135842 | -455.161139 | -455.152146 | -455.151202 | -455.196044 | 31.552 | O=CNC(=O)CC1CN1 | O=CNC(=O)CC1CN1 | true | CCCC(C)CC1CC1 | C1CN1 | 128.131 | 30.6144 | -1.3791 | 3 | 2 |
132,568 | 3.13627 | 1.40269 | 0.97503 | 1.2577 | 67.44 | -0.2463 | -0.045 | 0.2013 | 1,108.5728 | 0.101008 | -478.041197 | -478.033504 | -478.03256 | -478.074207 | 28.16 | CC1=NC(O)=NC=C1F | Cc1nc(O)ncc1F | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
131,119 | 3.34194 | 1.2298 | 1.0169 | 3.6443 | 59.02 | -0.3199 | -0.0548 | 0.2651 | 1,097.9626 | 0.077887 | -468.796947 | -468.789323 | -468.788379 | -468.830171 | 26.38 | OC(C#N)C1=NOC=N1 | N#CC(O)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 125.087 | 24.8708 | -0.37342 | 5 | 1 |
116,405 | 2.72634 | 1.30256 | 0.96701 | 2.9275 | 79.29 | -0.2275 | -0.0146 | 0.2129 | 1,274.1353 | 0.182966 | -424.255798 | -424.246768 | -424.245824 | -424.289639 | 33.835 | COC1CCCCC1=O | COC1CCCCC1=O | true | CCC1CCCCC1C | O=C1CCCCC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
33,926 | 3.34761 | 1.36977 | 1.15424 | 4.5918 | 78.64 | -0.2281 | -0.003 | 0.2251 | 1,075.6433 | 0.138156 | -380.867338 | -380.859684 | -380.85874 | -380.899409 | 29.794 | N#CC12CC1C=CCN2 | N#CC12CC1C=CCN2 | true | CCC12CCCCC1C2 | C1=CC2CC2NC1 | 120.155 | 33.5937 | 0.42808 | 2 | 1 |
8,010 | 2.85997 | 1.84105 | 1.58292 | 2.5068 | 70.09 | -0.2477 | 0.0616 | 0.3094 | 929.7594 | 0.178193 | -386.157771 | -386.149667 | -386.148723 | -386.189936 | 31.88 | CC1CC(O)CC1O | CC1CC(O)CC1O | true | CC1CC(C)C(C)C1 | C1CCCC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
40,138 | 2.65574 | 1.40818 | 1.199 | 0.0975 | 89.53 | -0.2568 | 0.0882 | 0.345 | 1,178.4469 | 0.206519 | -351.121956 | -351.113415 | -351.112471 | -351.155102 | 34.187 | C1CC11CCC11CCC1 | C1CC2(C1)CCC21CC1 | false | C1CC2(C1)CCC21CC1 | C1CC2(C1)CCC21CC1 | 122.211 | 37.185 | 2.7307 | 0 | 0 |
58,455 | 2.87617 | 1.07032 | 1.04812 | 3.4147 | 71.58 | -0.2451 | -0.0248 | 0.2203 | 1,246.5055 | 0.155841 | -460.169775 | -460.160252 | -460.159307 | -460.204178 | 36.211 | CC(O)C1(O)CC(=O)C1 | CC(O)C1(O)CC(=O)C1 | true | CC1CC(C)(C(C)C)C1 | O=C1CCC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
80,773 | 3.41337 | 1.10557 | 0.97595 | 4.1722 | 74.41 | -0.2516 | 0.0147 | 0.2663 | 1,241.7631 | 0.147377 | -439.044302 | -439.03579 | -439.034846 | -439.078167 | 31.663 | OC1C2CC(OC=N)C12 | N=COC1CC2C(O)C12 | false | CCCC1CC2C(C)C12 | C1CC2CC12 | 127.143 | 31.2605 | -0.01073 | 3 | 2 |
75,622 | 2.05935 | 1.76203 | 1.09754 | 1.6548 | 68.53 | -0.2476 | -0.0401 | 0.2076 | 1,104.5611 | 0.132781 | -458.93783 | -458.928606 | -458.927661 | -458.971954 | 33.049 | CC1C(=O)C(O)C11CO1 | CC1C(=O)C(O)C12CO2 | false | CC1C(C)C2(CC2)C1C | O=C1CC2(CO2)C1 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
9,389 | 3.5312 | 1.03699 | 0.84445 | 1.8181 | 70.74 | -0.2576 | 0.0305 | 0.2881 | 1,367.6167 | 0.150039 | -384.890027 | -384.880096 | -384.879152 | -384.925557 | 34.347 | CCOCC(O)C#C | C#CC(O)COCC | false | CCCCC(C)CC | 114.144 | 31.3328 | 0.017 | 2 | 1 | |
129,629 | 2.98264 | 1.26289 | 0.95387 | 4.9531 | 71.51 | -0.2009 | 0.0213 | 0.2222 | 1,204.6542 | 0.136838 | -455.140287 | -455.131714 | -455.13077 | -455.173762 | 31.946 | NC1=C(CCO)C=NO1 | Nc1oncc1CCO | false | CCCC1CCCC1C | c1cnoc1 | 128.131 | 31.7052 | -0.2084 | 4 | 2 |
3,595 | 5.21055 | 1.8639 | 1.56141 | 1.2155 | 69.08 | -0.2233 | 0.0902 | 0.3135 | 848.9338 | 0.159699 | -289.795007 | -289.7876 | -289.786655 | -289.826492 | 27.767 | CC1CN1C1CC1 | CC1CN1C1CC1 | true | CC1CC1C1CC1 | C1CC1N1CC1 | 97.161 | 29.19 | 0.8529 | 1 | 0 |
98,513 | 2.31597 | 1.36962 | 0.93508 | 1.1672 | 70.28 | -0.2569 | -0.0535 | 0.2034 | 1,251.9541 | 0.13183 | -458.963944 | -458.954367 | -458.953422 | -459.00026 | 33.3 | CCC(=O)C1(CO1)C=O | CCC(=O)C1(C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
106,485 | 2.66232 | 1.66375 | 1.27416 | 4.3798 | 71.36 | -0.2488 | 0.0122 | 0.261 | 1,017.811 | 0.149585 | -439.093705 | -439.086021 | -439.085077 | -439.125721 | 30.47 | OCC12CC(C1)NC2=O | O=C1NC2CC1(CO)C2 | false | CCC12CC(CC1C)C2 | O=C1NC2CC1C2 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
109,098 | 3.32198 | 1.12132 | 0.87441 | 1.4362 | 83.3 | -0.2079 | -0.0194 | 0.1886 | 1,319.789 | 0.159625 | -423.016887 | -423.008141 | -423.007197 | -423.050591 | 32.504 | OCC1=CC=CCOC1 | OCC1=CC=CCOC1 | true | CCC1CCCCCC1 | C1=CCOCC=C1 | 126.155 | 35.1278 | 0.4915 | 2 | 1 |
37,407 | 3.50694 | 1.77281 | 1.66451 | 1.7187 | 76.12 | -0.2373 | 0.0828 | 0.3201 | 885.6859 | 0.163682 | -385.846905 | -385.841032 | -385.840088 | -385.876738 | 26.433 | C1C2C1C1CC3OC1C23 | C1C2OC3C1C1CC1C23 | false | C1C2CC3C1C1CC1C23 | C1C2OC3C1C1CC1C23 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
130,663 | 4.19634 | 1.50536 | 1.14756 | 7.2223 | 67.49 | -0.2452 | -0.0772 | 0.168 | 981.1532 | 0.090557 | -448.895086 | -448.888444 | -448.8875 | -448.926371 | 24.838 | O=C1N=NN2CCC2=N1 | O=c1nnn2c(n1)CC2 | false | CC1CCC2CCC2C1 | O=c1nnn2c(n1)CC2 | 124.103 | 27.791 | -1.4106 | 5 | 0 |
27,280 | 3.01617 | 1.59908 | 1.07483 | 2.6049 | 83.77 | -0.1743 | 0.0557 | 0.23 | 1,128.85 | 0.162532 | -382.106216 | -382.098196 | -382.097252 | -382.13882 | 30.662 | CC1=C2NCCN2C=C1 | Cc1ccn2c1NCC2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCN2 | 122.171 | 37.6587 | 1.22202 | 2 | 1 |
42,722 | 3.83094 | 1.31476 | 1.21448 | 2.0082 | 76.2 | -0.2514 | -0.0076 | 0.2438 | 1,025.2388 | 0.111974 | -383.436981 | -383.429617 | -383.428673 | -383.468676 | 28.92 | C#CC1C2C=CC1C2=O | C#CC1C2C=CC1C2=O | true | CCC1C2CCC1C2C | O=C1C2C=CC1C2 | 118.135 | 33.45 | 0.6207 | 1 | 0 |
42,296 | 2.65528 | 1.49816 | 0.96955 | 2.0147 | 71.93 | -0.2674 | -0.0607 | 0.2067 | 1,134.359 | 0.099513 | -436.695008 | -436.686613 | -436.685669 | -436.728708 | 29.618 | O=C(C#C)N1CCC1=O | C#CC(=O)N1CCC1=O | false | CCC(C)C1CCC1C | O=C1CCN1 | 123.111 | 30.17 | -0.6215 | 2 | 0 |
103,297 | 2.71943 | 1.30971 | 1.26971 | 1.7518 | 71.32 | -0.2496 | 0.0745 | 0.3241 | 1,108.7659 | 0.157609 | -460.095913 | -460.087161 | -460.086216 | -460.128982 | 34.128 | CC12CC(O1)C2(O)CO | CC12CC(O1)C2(O)CO | true | CCC1(C)C2CC1(C)C2 | C1C2CC1O2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
120,337 | 3.41129 | 0.99587 | 0.96844 | 3.1996 | 82.41 | -0.2304 | 0.0755 | 0.3059 | 1,348.3461 | 0.196247 | -404.327598 | -404.318878 | -404.317934 | -404.361847 | 33.369 | OCCN1C2CCCC12 | OCCN1C2CCCC21 | false | CCCC1C2CCCC12 | C1CC2NC2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
105,263 | 2.43903 | 1.22503 | 1.03108 | 1.4329 | 83.02 | -0.2167 | 0.0698 | 0.2865 | 1,291.6726 | 0.19336 | -404.290507 | -404.280842 | -404.279897 | -404.324716 | 36.916 | CN1CC1(CO)C1CC1 | CN1CC1(CO)C1CC1 | true | CCC1(C2CC2)CC1C | C1CC1C1CN1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
89,340 | 1.9516 | 1.81238 | 1.14513 | 4.8304 | 75.28 | -0.2293 | 0.0079 | 0.2371 | 1,098.4193 | 0.134469 | -417.965755 | -417.956885 | -417.955941 | -417.999095 | 32.845 | CN1CC2(O)CC12C#N | CN1CC2(O)CC12C#N | true | CCC12CC1(C)CC2C | C1NC2CC12 | 124.143 | 30.5408 | -0.67102 | 3 | 1 |
113,075 | 2.94272 | 0.92405 | 0.78159 | 0.9529 | 89.88 | -0.2418 | 0.0798 | 0.3216 | 1,603.6139 | 0.227452 | -389.481021 | -389.470236 | -389.469292 | -389.517003 | 39.535 | CCC1CC(OC)C1C | CCC1CC(OC)C1C | true | CCC1CC(CC)C1C | C1CCC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
95,318 | 2.58261 | 1.70178 | 1.47887 | 2.3553 | 75.76 | -0.2424 | 0.0701 | 0.3125 | 1,001.1439 | 0.186738 | -424.253864 | -424.246489 | -424.245545 | -424.285264 | 30.801 | OC1CCC2CCC1O2 | OC1CCC2CCC1O2 | true | CC1CCC2CCC1C2 | C1CC2CCC(C1)O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
120,223 | 3.64452 | 1.02541 | 0.98468 | 1.8621 | 78.42 | -0.2431 | 0.0801 | 0.3232 | 1,326.2469 | 0.183196 | -424.203211 | -424.194671 | -424.193727 | -424.237108 | 32.334 | CCOC1C2CCC1O2 | CCOC1C2CCC1O2 | true | CCCC1C2CCC1C2 | C1CC2CC1O2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
43,925 | 3.56667 | 1.52845 | 1.33016 | 2.8898 | 77.1 | -0.2606 | 0.0226 | 0.2832 | 991.2965 | 0.150462 | -401.898706 | -401.892132 | -401.891188 | -401.929441 | 27.782 | N=C1OC23CC(C2)CC13 | N=C1OC23CC(CC12)C3 | false | CC1CC23CC(CC12)C3 | N=C1OC23CC(CC12)C3 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
87,600 | 3.25845 | 1.31925 | 1.21739 | 1.5043 | 81.94 | -0.2123 | 0.0234 | 0.2357 | 1,100.4029 | 0.160023 | -385.864956 | -385.857205 | -385.856261 | -385.896864 | 31.517 | OC1CC11C=CC2CC12 | OC1CC12C=CC1CC12 | false | CC1CC12CCC1CC12 | C1=CC2(CC2)C2CC12 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
104,694 | 2.59256 | 1.422 | 1.17284 | 2.6452 | 74.36 | -0.2429 | 0.0734 | 0.3164 | 1,128.1493 | 0.172136 | -440.225686 | -440.217135 | -440.216191 | -440.258756 | 33.198 | OCC1(CO)C2CCN12 | OCC1(CO)C2CCN21 | false | CCC1(CC)C2CCC21 | C1CN2CC12 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
3,147 | 4.16533 | 2.76742 | 1.9483 | 2.4703 | 59.03 | -0.233 | -0.0234 | 0.2096 | 671.9779 | 0.113429 | -324.552283 | -324.545877 | -324.544932 | -324.582574 | 23.835 | O=C1CNC11CC1 | O=C1CNC12CC2 | false | CC1CCC12CC2 | O=C1CNC12CC2 | 97.117 | 24.9747 | -0.3087 | 2 | 1 |
23,039 | 2.94985 | 1.14422 | 0.96004 | 1.1205 | 77.94 | -0.2428 | 0.0118 | 0.2546 | 1,289.849 | 0.170358 | -440.255401 | -440.245921 | -440.244977 | -440.290901 | 34.269 | CC(=NO)C1CCCO1 | CC(=NO)C1CCCO1 | true | CCC(C)C1CCCC1 | C1CCOC1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
69,484 | 2.8431 | 1.37486 | 1.26437 | 0.2945 | 88.73 | -0.2334 | 0.0876 | 0.321 | 1,164.3193 | 0.206443 | -351.149576 | -351.140945 | -351.14 | -351.181961 | 35.347 | CC12CC1C1(C)CC1C2 | CC12CC3CC3(C)C1C2 | false | CC12CC3CC3(C)C1C2 | C1C2CC2C2CC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
101,950 | 2.28368 | 1.29657 | 0.91677 | 3.5856 | 75.42 | -0.2391 | 0.0689 | 0.308 | 1,309.5695 | 0.169865 | -440.213489 | -440.203986 | -440.203042 | -440.248599 | 33.875 | COC(C1CN1)C1CO1 | COC(C1CN1)C1CO1 | true | CCC(C1CC1)C1CC1 | C1NC1CC1CO1 | 129.159 | 32.3277 | -0.628 | 3 | 1 |
29,383 | 3.7993 | 0.99358 | 0.79225 | 1.5202 | 77.19 | -0.1918 | 0.0258 | 0.2176 | 1,378.9225 | 0.123629 | -400.735873 | -400.727152 | -400.726208 | -400.769843 | 32.454 | NC1=COC(CC#C)=C1 | C#CCc1cc(N)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 121.139 | 35.6574 | 1.0375 | 2 | 1 |
29,559 | 2.38846 | 1.78959 | 1.0295 | 4.154 | 71.51 | -0.2277 | -0.0338 | 0.1939 | 1,089.2758 | 0.112584 | -457.807106 | -457.799096 | -457.798152 | -457.839543 | 30.063 | CC1=COC=C(O)C1=O | Cc1cocc(O)c1=O | false | CC1CCCC(C)C1C | O=c1ccocc1 | 126.111 | 31.3798 | 0.65382 | 3 | 1 |
128,325 | 3.13691 | 1.22587 | 0.89256 | 2.4558 | 75.86 | -0.187 | 0.048 | 0.235 | 1,284.8946 | 0.147493 | -435.284425 | -435.274527 | -435.273583 | -435.319204 | 35.08 | CNC1=NNC(O)=C1C | CNc1n[nH]c(O)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.147 | 34.5362 | 0.46542 | 3 | 3 |
74,171 | 2.73979 | 1.41513 | 1.00438 | 6.6145 | 72.04 | -0.2414 | -0.02 | 0.2214 | 1,120.7215 | 0.100583 | -436.699916 | -436.691885 | -436.690941 | -436.732545 | 30.354 | NC1=CC(=O)OC1C#C | C#CC1OC(=O)C=C1N | false | CCC1CC(C)CC1C | O=C1C=CCO1 | 123.111 | 30.9834 | -0.6124 | 3 | 1 |
11,430 | 4.45932 | 1.39496 | 1.26346 | 4.0208 | 66.41 | -0.253 | 0.0317 | 0.2847 | 1,008.6906 | 0.142601 | -401.00871 | -401.000908 | -400.999964 | -401.041302 | 28.294 | COC1COC(=N)C1 | COC1COC(=N)C1 | true | CCC1CCC(C)C1 | N=C1CCCO1 | 115.132 | 29.0927 | 0.39897 | 3 | 1 |
49,962 | 2.43595 | 1.18723 | 0.98042 | 3.7341 | 66.52 | -0.2857 | -0.0774 | 0.2083 | 1,186.0197 | 0.086508 | -452.731929 | -452.723281 | -452.722337 | -452.766054 | 29.578 | O=CC1NC1(C=O)C#N | N#CC1(C=O)NC1C=O | false | CCC1CC1(CC)CC | C1CN1 | 124.099 | 27.3957 | -1.38162 | 4 | 1 |
65,879 | 3.26251 | 1.12281 | 1.08412 | 2.4637 | 65.82 | -0.2524 | -0.0497 | 0.2027 | 1,144.2149 | 0.123866 | -475.075561 | -475.067252 | -475.066308 | -475.108764 | 30.906 | OC1(CNC(=O)C1)C=O | O=CC1(O)CNC(=O)C1 | false | CCC1(C)CCC(C)C1 | O=C1CCCN1 | 129.115 | 28.6405 | -1.5637 | 3 | 2 |
75,063 | 2.40327 | 1.84383 | 1.13518 | 4.6162 | 76.19 | -0.2073 | -0.0131 | 0.1942 | 1,060.7742 | 0.136637 | -418.028456 | -418.020138 | -418.019193 | -418.061207 | 31.348 | CC1=CNC(=O)C11CN1 | CC1=CNC(=O)C12CN2 | false | CC1CCC(C)C12CC2 | O=C1NC=CC12CN2 | 124.143 | 32.6334 | -0.638 | 2 | 2 |
19,370 | 3.84418 | 1.81114 | 1.52672 | 2.2995 | 67.48 | -0.227 | 0.0589 | 0.2859 | 870.4867 | 0.142536 | -363.765256 | -363.758123 | -363.757179 | -363.796666 | 27.922 | OCC12CC1C1CN21 | OCC12CC1C1CN12 | false | CCC12CC1C1CC12 | C1C2C1N1CC21 | 111.144 | 28.4178 | -0.5648 | 2 | 1 |
86,484 | 2.18761 | 1.4605 | 1.03973 | 3.2152 | 73.95 | -0.255 | -0.0505 | 0.2046 | 1,176.5871 | 0.134589 | -418.005382 | -417.996282 | -417.995338 | -418.039772 | 32.597 | CC1CC(N1)(C=O)C#N | CC1CC(C#N)(C=O)N1 | false | CCC1(CC)CC(C)C1 | C1CNC1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
51,318 | 3.6924 | 1.09756 | 0.87466 | 2.3018 | 77.68 | -0.2172 | -0.0159 | 0.2013 | 1,294.3271 | 0.150596 | -435.29925 | -435.291062 | -435.290118 | -435.332532 | 30.525 | O=CNC1=NCCNC1 | O=CNC1=NCCNC1 | true | CCCC1CCCCC1 | C1=NCCNC1 | 127.147 | 34.3714 | -1.2659 | 3 | 2 |
24,195 | 4.15338 | 1.63622 | 1.41074 | 2.1869 | 74.16 | -0.1984 | 0.0187 | 0.2171 | 915.3869 | 0.12781 | -400.685029 | -400.678919 | -400.677974 | -400.715814 | 25.1 | C1C2CN1C1=C2C=CO1 | c1cc2c(o1)N1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1cc2c(o1)N1CC2C1 | 121.139 | 33.662 | 1.1968 | 2 | 0 |
40,743 | 3.79078 | 1.16457 | 1.04946 | 0.9841 | 75.75 | -0.2433 | 0.0609 | 0.3042 | 1,199.7841 | 0.159858 | -422.964039 | -422.956285 | -422.95534 | -422.996888 | 29.759 | C1CC1C1OC2COC12 | C1CC1C1OC2COC21 | false | C1CC2C1CC2C1CC1 | C1CC1C1OC2COC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
43,775 | 3.34908 | 1.28508 | 1.08865 | 4.3002 | 73.29 | -0.2597 | 0.0027 | 0.2624 | 1,130.3775 | 0.135877 | -421.812311 | -421.804649 | -421.803705 | -421.844905 | 29.499 | O=C1OC2(CC12)C1CC1 | O=C1OC2(C3CC3)CC12 | false | CC1CC2(C3CC3)CC12 | O=C1OC2(C3CC3)CC12 | 124.139 | 29.654 | 0.7119 | 2 | 0 |
87,662 | 3.41044 | 1.13046 | 0.97462 | 4.0018 | 85.14 | -0.2326 | -0.041 | 0.1917 | 1,256.5224 | 0.159342 | -385.92183 | -385.913523 | -385.912578 | -385.954805 | 32.147 | CC1CC11CC(=O)C=C1 | CC1CC12C=CC(=O)C2 | false | CC1CCC2(C1)CC2C | O=C1C=CC2(CC2)C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
62,409 | 2.36369 | 1.54123 | 1.36506 | 5.2889 | 73.8 | -0.2615 | -0.04 | 0.2215 | 1,023.3142 | 0.123443 | -400.752064 | -400.743772 | -400.742828 | -400.784844 | 30.799 | CC1(C#N)C2CC2C1=O | CC1(C#N)C(=O)C2CC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2CC12 | 121.139 | 30.324 | 0.73508 | 2 | 0 |
101,236 | 3.69831 | 0.76232 | 0.6843 | 1.475 | 82.3 | -0.2554 | 0.0672 | 0.3227 | 1,711.0911 | 0.20415 | -425.417273 | -425.406865 | -425.405921 | -425.452929 | 38.769 | CCC(O)C1CC(O)C1 | CCC(O)C1CC(O)C1 | true | CCC(C)C1CC(C)C1 | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
85,494 | 2.51971 | 1.40049 | 1.07392 | 3.0903 | 70.48 | -0.2468 | 0.0103 | 0.2571 | 1,118.9756 | 0.124043 | -437.89098 | -437.882551 | -437.881607 | -437.924128 | 31.935 | OC1CC(=O)NC1C#C | C#CC1NC(=O)CC1O | false | CCC1CC(C)CC1C | O=C1CCCN1 | 125.127 | 31.3875 | -1.131 | 2 | 2 |
117,631 | 2.45282 | 0.93636 | 0.88879 | 3.8892 | 78.59 | -0.2392 | 0.0352 | 0.2744 | 1,461.1393 | 0.191399 | -441.518005 | -441.50654 | -441.505596 | -441.555463 | 41.075 | CC(C)(CCO)C(N)=O | CC(C)(CCO)C(N)=O | true | CCCC(C)(C)C(C)C | 131.175 | 34.6782 | -0.1197 | 2 | 2 | |
83,392 | 2.87893 | 1.73443 | 1.56636 | 1.8961 | 66.72 | -0.2354 | 0.0542 | 0.2896 | 907.8522 | 0.13761 | -458.866524 | -458.85987 | -458.858926 | -458.897125 | 27.925 | OC1C2OCC11OCC21 | OC1C2OCC13OCC23 | false | CC1C2CCC13CCC23 | C1OC23COC(C2)C13 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
89,106 | 5.24974 | 0.51838 | 0.49774 | 2.9325 | 88.32 | -0.2466 | -0.0183 | 0.2283 | 2,221.9802 | 0.203579 | -388.294658 | -388.284005 | -388.283061 | -388.332017 | 37.672 | CC1CC1CCCC=O | CC1CC1CCCC=O | true | CCCCCC1CC1C | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
98 | 10.09703 | 4.26865 | 3.40487 | 1.4604 | 45.55 | -0.256 | 0.0801 | 0.3361 | 413.9118 | 0.115063 | -232.333258 | -232.328097 | -232.327153 | -232.361103 | 19.023 | OC1CCC1 | OC1CCC1 | true | CC1CCC1 | C1CCC1 | 72.107 | 19.8578 | 0.5312 | 1 | 1 |
10,781 | 2.69165 | 1.92637 | 1.50906 | 1.3103 | 70.1 | -0.2442 | 0.0509 | 0.2951 | 944.6466 | 0.176048 | -386.130568 | -386.121486 | -386.120542 | -386.163616 | 34.086 | CC1C(C)C(O)C1O | CC1C(C)C(O)C1O | true | CC1C(C)C(C)C1C | C1CCC1 | 116.16 | 30.3416 | -0.006 | 2 | 2 |
63,298 | 2.17458 | 1.4929 | 1.10335 | 5.5668 | 80.14 | -0.2469 | -0.0183 | 0.2287 | 1,180.7072 | 0.157693 | -419.241666 | -419.232228 | -419.231284 | -419.275828 | 34.683 | CC1(C)CC(=O)N1C=N | CC1(C)CC(=O)N1C=N | true | CCC1C(C)CC1(C)C | O=C1CCN1 | 126.159 | 34.3257 | 0.60437 | 2 | 1 |
32,531 | 2.56709 | 1.26543 | 0.85956 | 2.636 | 79.59 | -0.1867 | 0.0442 | 0.2309 | 1,354.8428 | 0.159752 | -419.207119 | -419.197688 | -419.196744 | -419.241872 | 34.435 | CNC1=COC=C1NC | CNc1cocc1NC | false | CCC1CCCC1CC | c1ccoc1 | 126.159 | 37.8014 | 1.363 | 3 | 2 |
125,375 | 2.87011 | 1.32139 | 0.98024 | 1.9225 | 82.96 | -0.2185 | 0.0275 | 0.246 | 1,237.816 | 0.161011 | -382.088441 | -382.079849 | -382.078905 | -382.122588 | 31.974 | CC1=CNN=C1C1CC1 | Cc1c[nH]nc1C1CC1 | false | CC1CCCC1C1CC1 | c1cc(C2CC2)n[nH]1 | 122.171 | 35.2997 | 1.59552 | 1 | 1 |
56,802 | 3.01453 | 1.21126 | 0.98049 | 3.2822 | 71.3 | -0.2592 | 0.0073 | 0.2665 | 1,209.6918 | 0.123539 | -437.856113 | -437.847313 | -437.846369 | -437.890493 | 31.344 | OC(C#C)C1=NCCO1 | C#CC(O)C1=NCCO1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 125.127 | 33.0938 | -0.5908 | 3 | 1 |
109,148 | 3.60391 | 1.00414 | 0.95764 | 3.5389 | 75.98 | -0.2522 | 0.0243 | 0.2765 | 1,335.1705 | 0.169638 | -440.316187 | -440.306581 | -440.305637 | -440.351013 | 35.268 | CC1(C)CN=C(CO)O1 | CC1(C)CN=C(CO)O1 | true | CCC1CCC(C)(C)C1 | C1=NCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
33,395 | 2.25086 | 1.29154 | 0.8578 | 3.9491 | 82.02 | -0.2821 | 0.0146 | 0.2967 | 1,326.2492 | 0.146775 | -364.778061 | -364.768979 | -364.768035 | -364.812467 | 33.225 | C#CC(C#N)C1CCC1 | C#CC(C#N)C1CCC1 | true | CCC(CC)C1CCC1 | C1CCC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
122,393 | 5.69755 | 0.56084 | 0.53244 | 3.0221 | 87.53 | -0.2387 | -0.0158 | 0.2229 | 2,110.7044 | 0.203795 | -388.312475 | -388.302217 | -388.301272 | -388.349026 | 37.216 | CCCCC1CC(=O)C1 | CCCCC1CC(=O)C1 | true | CCCCC1CC(C)C1 | O=C1CCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
130,536 | 4.15548 | 1.67069 | 1.19161 | 2.1326 | 72.13 | -0.2298 | -0.1259 | 0.1038 | 914.875 | 0.078219 | -431.617399 | -431.61119 | -431.610246 | -431.6479 | 24.101 | O1N=NC=C2C=NC=C12 | c1ncc2onncc1-2 | false | C1CCC2CCCC2C1 | c1ncc2onncc1-2 | 121.099 | 28.715 | 0.5694 | 4 | 0 |
93,614 | 2.74253 | 1.31655 | 1.0485 | 1.5305 | 74.4 | -0.2429 | -0.0322 | 0.2107 | 1,169.4982 | 0.133996 | -421.813422 | -421.804572 | -421.803628 | -421.847314 | 32.604 | CC1OCC(C#C)C1=O | C#CC1COC(C)C1=O | false | CCC1CCC(C)C1C | O=C1CCOC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
31,098 | 2.36519 | 1.49071 | 0.92321 | 1.7713 | 65.81 | -0.1807 | 0.0359 | 0.2165 | 1,202.1551 | 0.111892 | -491.096316 | -491.087324 | -491.08638 | -491.130686 | 31.949 | COC1=C(O)OC(N)=N1 | COc1nc(N)oc1O | false | CCC1CC(C)CC1C | c1cocn1 | 130.103 | 29.1322 | -0.029 | 5 | 2 |
78,975 | 3.08055 | 2.00778 | 1.75985 | 1.8474 | 72.19 | -0.2432 | 0.0756 | 0.3188 | 842.3945 | 0.151391 | -401.909832 | -401.903717 | -401.902773 | -401.939894 | 26.632 | OC1C2C3C4C2CC1N34 | OC1C2C3CC1N1C3C21 | false | CC1C2CC3C1C1C2C31 | C1C2C3CC1N1C2C31 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
71,990 | 1.88455 | 1.77768 | 1.67788 | 0.9275 | 83.04 | -0.2244 | 0.0722 | 0.2966 | 1,042.2507 | 0.18156 | -387.05074 | -387.041741 | -387.040797 | -387.08358 | 35.187 | CC12CC3CC1(O)C23C | CC12CC3CC1(O)C32C | false | CC12CC3CC1(C)C32C | C1C2CC3C1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
20,262 | 4.02984 | 2.74737 | 2.48016 | 1.6653 | 69.15 | -0.235 | 0.1025 | 0.3375 | 658.0407 | 0.147153 | -326.697403 | -326.692455 | -326.69151 | -326.72604 | 22.096 | C1C2C3C4C1C2CN34 | C1C2C3CN4C2C4C13 | false | C1C2C3CC4C2C4C13 | C1C2C3CN4C2C4C13 | 107.156 | 29.369 | 0.3187 | 1 | 0 |
124,304 | 4.90487 | 0.99285 | 0.84078 | 4.1265 | 70.22 | -0.2543 | -0.0381 | 0.2162 | 1,322.0279 | 0.125162 | -434.12058 | -434.112283 | -434.111339 | -434.15472 | 29.309 | CC(=O)CC1=NC=NN1 | CC(=O)Cc1ncn[nH]1 | false | CC(C)CC1CCCC1 | c1nc[nH]n1 | 125.131 | 30.7677 | -0.0638 | 3 | 1 |
34,687 | 4.53303 | 1.10194 | 1.09439 | 4.188 | 77.48 | -0.2364 | 0.021 | 0.2574 | 1,138.588 | 0.137965 | -380.809138 | -380.802066 | -380.801122 | -380.840637 | 27.999 | N#CC1C2C1N1CCC21 | N#CC1C2C3CCN3C12 | false | CCC1C2C3CCC3C12 | C1CN2C1C1CC12 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
19,377 | 4.37943 | 1.65604 | 1.4781 | 2.9299 | 60.34 | -0.2281 | 0.0481 | 0.2762 | 860.6939 | 0.117992 | -399.680018 | -399.673041 | -399.672097 | -399.711304 | 26.701 | OCC12NC1C1OC21 | OCC12NC1C1OC12 | false | CCC12CC1C1CC12 | N1C2C1C1OC21 | 113.116 | 25.4015 | -1.5297 | 3 | 2 |
12,155 | 3.58019 | 1.56047 | 1.21217 | 3.9656 | 64.37 | -0.2725 | 0.0029 | 0.2753 | 974.4126 | 0.105416 | -382.532819 | -382.525034 | -382.524089 | -382.56514 | 27.994 | CC1C(OC1=O)C#C | C#CC1OC(=O)C1C | false | CCC1CC(C)C1C | O=C1CCO1 | 110.112 | 27.877 | 0.1811 | 2 | 0 |
29,900 | 4.40821 | 1.06145 | 0.86011 | 4.5893 | 74.02 | -0.2326 | -0.0009 | 0.2317 | 1,294.1168 | 0.125816 | -434.147485 | -434.138712 | -434.137768 | -434.181725 | 30.96 | CN1C=NC(=C1)C(N)=O | Cn1cnc(C(N)=O)c1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 125.131 | 31.7259 | -0.481 | 3 | 1 |
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