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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
43,471 | 2.55651 | 1.88714 | 1.30396 | 3.2038 | 70.54 | -0.2726 | -0.0179 | 0.2547 | 963.3817 | 0.127047 | -437.926743 | -437.919929 | -437.918984 | -437.958027 | 26.961 | N=C1OC(=O)C2CC1C2 | N=C1OC(=O)C2CC1C2 | true | CC1CC(C)C2CC1C2 | N=C1OC(=O)C2CC1C2 | 125.127 | 30.0327 | 0.54667 | 3 | 1 |
120,929 | 3.2151 | 0.86734 | 0.79221 | 1.1272 | 85.94 | -0.2423 | 0.0805 | 0.3228 | 1,579.4031 | 0.204737 | -388.265518 | -388.255697 | -388.254752 | -388.300396 | 37.203 | CCCC1CC2CC12O | CCCC1CC2CC12O | true | CCCC1CC2CC12C | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
103,095 | 1.78552 | 1.46191 | 1.11107 | 0.8382 | 92.75 | -0.2349 | 0.0515 | 0.2864 | 1,291.0667 | 0.202825 | -351.12477 | -351.113959 | -351.113015 | -351.160002 | 40.57 | CCC1(C)C(C)C1C#C | C#CC1C(C)C1(C)CC | false | CCC1C(C)C1(C)CC | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
100,188 | 2.05135 | 1.36146 | 1.07757 | 2.5485 | 82.44 | -0.2378 | -0.0258 | 0.212 | 1,287.4202 | 0.200968 | -425.429295 | -425.417886 | -425.416942 | -425.465527 | 41.172 | COC(C)(C=O)C(C)C | COC(C)(C=O)C(C)C | true | CCC(C)(CC)C(C)C | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
69,331 | 2.74141 | 1.34964 | 1.09846 | 5.1845 | 76.26 | -0.2706 | 0.0366 | 0.3072 | 1,141.482 | 0.146439 | -401.932339 | -401.923571 | -401.922627 | -401.965292 | 33.651 | CC1(CC2(O)CC12)C#N | CC1(C#N)CC2(O)CC12 | false | CCC1(C)CC2(C)CC12 | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
104,874 | 2.50751 | 1.25746 | 1.14606 | 2.6941 | 79.29 | -0.2374 | 0.0115 | 0.2489 | 1,199.8731 | 0.183439 | -424.230215 | -424.221164 | -424.22022 | -424.263864 | 34.866 | OCC1(CO)CCC=C1 | OCC1(CO)C=CCC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 128.171 | 34.9786 | 0.3074 | 2 | 2 |
88,813 | 3.17688 | 1.08773 | 0.90016 | 2.6897 | 73.55 | -0.257 | 0.0329 | 0.2898 | 1,292.4199 | 0.147541 | -439.058932 | -439.05032 | -439.049376 | -439.093167 | 31.836 | OC1CC1C1COC1=N | N=C1OCC1C1CC1O | false | CC1CCC1C1CC1C | N=C1OCC1C1CC1 | 127.143 | 31.2825 | -0.00913 | 3 | 2 |
68,670 | 2.66529 | 1.84756 | 1.49171 | 1.5213 | 79.29 | -0.2286 | 0.0052 | 0.2338 | 954.9232 | 0.161247 | -385.902321 | -385.895065 | -385.894121 | -385.933262 | 30.707 | OC12CC(CC=C1)C=C2 | OC12C=CCC(C=C1)C2 | false | CC12CCCC(CC1)C2 | C1=CC2C=CC(C1)C2 | 122.167 | 35.9538 | 1.2535 | 1 | 1 |
73,242 | 2.20339 | 1.90379 | 1.38457 | 1.276 | 70.68 | -0.2238 | -0.0339 | 0.19 | 990.4999 | 0.14875 | -439.08675 | -439.07888 | -439.077935 | -439.119139 | 30.883 | OC12CCC1NCC2=O | O=C1CNC2CCC12O | false | CC1CCC2CCC12C | O=C1CNC2CCC12 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
33,919 | 3.31567 | 1.31742 | 1.12524 | 0.7023 | 87.8 | -0.2246 | 0.0129 | 0.2375 | 1,135.5848 | 0.160344 | -348.727493 | -348.719516 | -348.718572 | -348.75952 | 32.293 | C#CC12CC1C=CCC2 | C#CC12CCC=CC1C2 | false | CCC12CCCCC1C2 | C1=CC2CC2CC1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
119,466 | 4.6508 | 0.76979 | 0.73385 | 1.4413 | 86.66 | -0.2435 | 0.0777 | 0.3212 | 1,653.8159 | 0.205054 | -388.268371 | -388.258594 | -388.25765 | -388.303261 | 36.966 | CCCC12CC1C(O)C2 | CCCC12CC(O)C1C2 | false | CCCC12CC(C)C1C2 | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
106,135 | 2.87467 | 1.5479 | 1.38317 | 1.6474 | 71.56 | -0.2283 | -0.0043 | 0.2241 | 987.9662 | 0.136527 | -421.770218 | -421.762852 | -421.761908 | -421.802154 | 29.109 | OCC12C3OC1C=CC23 | OCC12C3C=CC1C2O3 | false | CCC12C3CCC1C2C3 | C1=CC2C3OC1C23 | 124.139 | 30.8098 | -0.0679 | 2 | 1 |
67,061 | 2.95014 | 1.46548 | 1.0299 | 2.0641 | 82.12 | -0.2083 | -0.0238 | 0.1845 | 1,142.8079 | 0.137063 | -418.033036 | -418.02492 | -418.023975 | -418.065634 | 31.786 | NC12C3CC1(C3)OC2=N | N=C1OC23CC(C2)C13N | false | CC1CC23CC(C2)C13C | N=C1OC23CC(C2)C13 | 124.143 | 31.1851 | -0.14623 | 3 | 2 |
4,012 | 2.71087 | 1.42359 | 1.18505 | 0.7511 | 70.69 | -0.2502 | 0.0026 | 0.2528 | 1,111.3942 | 0.163061 | -402.149144 | -402.139363 | -402.138419 | -402.184274 | 34.114 | CCC(COC)=NO | CCC(COC)=NO | true | CCCC(CC)CC | 117.148 | 31.3885 | 0.873 | 3 | 1 | |
107,546 | 2.50208 | 1.43703 | 1.14456 | 3.3962 | 69.67 | -0.2458 | -0.0334 | 0.2125 | 1,108.6937 | 0.132856 | -458.901239 | -458.89248 | -458.891536 | -458.935141 | 31.439 | COC12CC1OC2C=O | COC12CC1OC2C=O | true | CCC1CC2CC12CC | C1OC2CC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
101,093 | 2.27476 | 1.26133 | 1.04648 | 3.8206 | 72.5 | -0.2532 | -0.0382 | 0.215 | 1,227.1981 | 0.157874 | -460.15645 | -460.147145 | -460.146201 | -460.190537 | 34.718 | OCC(O)C1(CC1)C=O | O=CC1(C(O)CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
61,314 | 5.46521 | 0.72656 | 0.67751 | 6.8075 | 73.32 | -0.276 | 0.0339 | 0.3098 | 1,607.6033 | 0.146439 | -439.074836 | -439.065538 | -439.064593 | -439.109828 | 33.309 | OC(CC#N)CC1CO1 | N#CCC(O)CC1CO1 | false | CCCC(C)CC1CC1 | C1CO1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
71,146 | 2.96928 | 1.65393 | 1.3128 | 3.4877 | 75.48 | -0.2392 | -0.025 | 0.2142 | 1,000.2779 | 0.148404 | -401.934227 | -401.92688 | -401.925935 | -401.965693 | 29.618 | CC12CN3C(C13)C(=O)C2 | CC12CC(=O)C3C1N3C2 | false | CC1CC2(C)CC3C1C32 | O=C1CC2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
125,849 | 4.72146 | 1.25574 | 1.15195 | 3.1341 | 79.33 | -0.2309 | 0.0039 | 0.2348 | 1,095.3191 | 0.138238 | -380.825024 | -380.817997 | -380.817053 | -380.856374 | 27.73 | CC1C2C1C1=CC=NN21 | CC1C2c3ccnn3C12 | false | CC1C2C3CCCC3C12 | c1cc2n(n1)C1CC21 | 120.155 | 33.169 | 1.1711 | 2 | 0 |
94,341 | 2.65127 | 1.35746 | 1.10622 | 3.5287 | 77.16 | -0.27 | 0.0264 | 0.2964 | 1,139.657 | 0.14755 | -401.939371 | -401.930795 | -401.929851 | -401.972748 | 32.35 | OC1CCC11CC1C#N | N#CC1CC12CCC2O | false | CCC1CC12CCC2C | C1CC2(C1)CC2 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
23,165 | 1.86512 | 1.35728 | 0.84994 | 0.9001 | 86.7 | -0.2395 | 0.0091 | 0.2487 | 1,424.1912 | 0.192154 | -404.307855 | -404.297585 | -404.29664 | -404.343616 | 37.841 | CCC1C(C)CC1=NO | CCC1C(=NO)CC1C | false | CCC1CC(C)C1CC | N=C1CCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
37,932 | 2.47033 | 2.34638 | 1.79237 | 1.4053 | 76.44 | -0.231 | 0.0777 | 0.3087 | 860.9185 | 0.163797 | -385.874074 | -385.867881 | -385.866937 | -385.904254 | 26.801 | C1C2C3COC4C1C4C23 | C1OC2C3CC4C1C4C32 | false | C1CC2C3CC4C1C4C23 | C1OC2C3CC4C1C4C32 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
41,441 | 2.84588 | 2.07065 | 1.63805 | 2.0192 | 78.57 | -0.2168 | 0.0719 | 0.2887 | 894.6456 | 0.160956 | -385.778566 | -385.772006 | -385.771062 | -385.80897 | 28.306 | C1CC23OC4C2CCC134 | C1CC23CCC24OC3C14 | false | C1CC23CCC24CC3C14 | C1CC23CCC24OC3C14 | 122.167 | 31.995 | 1.3278 | 1 | 0 |
54,714 | 4.46907 | 1.1963 | 1.08943 | 2.5909 | 69.5 | -0.2378 | 0.013 | 0.2508 | 1,105.2228 | 0.12224 | -437.792339 | -437.784587 | -437.783643 | -437.825442 | 28.7 | CC(=O)N1C2C3OC2C13 | CC(=O)N1C2C3OC2C31 | false | CC(C)C1C2C3CC2C31 | N1C2C3OC2C13 | 125.127 | 28.757 | -0.6333 | 2 | 0 |
83,831 | 2.25742 | 1.81298 | 1.23683 | 3.6505 | 79.06 | -0.2359 | 0.0117 | 0.2476 | 1,078.0061 | 0.172584 | -403.172151 | -403.163875 | -403.162931 | -403.204949 | 31.952 | CC1C2CCCC(=O)N12 | CC1C2CCCC(=O)N12 | true | CC1CCCC2C(C)C12 | O=C1CCCC2CN12 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
48,665 | 3.71025 | 1.22317 | 1.08157 | 2.3275 | 73.17 | -0.255 | -0.0667 | 0.1883 | 1,094.534 | 0.112564 | -420.655326 | -420.647925 | -420.64698 | -420.687409 | 28.024 | O=CC12CC1C(=O)C=C2 | O=CC12C=CC(=O)C1C2 | false | CCC12CCC(C)C1C2 | O=C1C=CC2CC12 | 122.123 | 30.751 | 0.3305 | 2 | 0 |
49,558 | 2.67059 | 1.64654 | 1.53113 | 2.1181 | 67.53 | -0.2458 | -0.0242 | 0.2216 | 938.4269 | 0.136526 | -458.941467 | -458.934089 | -458.933145 | -458.973461 | 28.102 | O=CC1C2COCC1O2 | O=CC1C2COCC1O2 | true | CCC1C2CCCC1C2 | C1OCC2CC1O2 | 128.127 | 29.034 | -0.4009 | 3 | 0 |
80,212 | 2.23837 | 1.60507 | 1.21221 | 4.5905 | 68.95 | -0.2647 | -0.0357 | 0.229 | 1,030.9582 | 0.100191 | -436.68253 | -436.674635 | -436.673691 | -436.715105 | 29.26 | OC1C2CC(=O)C12C#N | N#CC12C(=O)CC1C2O | false | CCC12C(C)CC1C2C | O=C1CC2CC12 | 123.111 | 27.1668 | -0.54012 | 3 | 1 |
65,004 | 1.96503 | 1.50019 | 1.08468 | 1.678 | 82.83 | -0.2485 | 0.0339 | 0.2824 | 1,192.5437 | 0.144362 | -364.71306 | -364.70335 | -364.702405 | -364.74743 | 36.367 | CC1(CN1)C(C#C)C#C | C#CC(C#C)C1(C)CN1 | false | CCC(CC)C1(C)CC1 | C1CN1 | 119.167 | 37.5637 | 0.2309 | 1 | 1 |
27,366 | 2.03922 | 1.97355 | 1.00961 | 6.3513 | 73.24 | -0.2337 | -0.0217 | 0.212 | 1,119.3885 | 0.113671 | -450.181434 | -450.173241 | -450.172296 | -450.214345 | 30.319 | CC1=NC(=N)N=C(N)O1 | Cc1nc(=N)nc(N)o1 | false | CC1CC(C)CC(C)C1 | N=c1ncocn1 | 126.119 | 29.3021 | -0.56031 | 5 | 2 |
476 | 4.14245 | 3.72097 | 2.84576 | 1.9714 | 49.27 | -0.2301 | 0.0537 | 0.2838 | 539.3304 | 0.118633 | -307.540766 | -307.533965 | -307.53302 | -307.570981 | 24.471 | CC1C(O)C1O | CC1C(O)C1O | true | CC1C(C)C1C | C1CC1 | 88.106 | 21.1776 | -0.6421 | 2 | 2 |
118,769 | 2.9545 | 0.90875 | 0.79819 | 0.4818 | 82.66 | -0.2465 | 0.0683 | 0.3148 | 1,540.0893 | 0.202337 | -425.411567 | -425.400406 | -425.399461 | -425.447542 | 41.186 | CC1(C)CC1(O)CCO | CC1(C)CC1(O)CCO | true | CCCC1(C)CC1(C)C | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
24,976 | 4.52816 | 1.27925 | 1.0173 | 4.2476 | 72.59 | -0.2083 | 0.0339 | 0.2422 | 1,129.3521 | 0.12667 | -437.909832 | -437.902635 | -437.901691 | -437.941869 | 27.362 | N=C1OC2=C(CCC2)O1 | N=c1oc2c(o1)CCC2 | false | CC1CC2CCCC2C1 | N=c1oc2c(o1)CCC2 | 125.127 | 28.8537 | 0.84077 | 3 | 1 |
46,516 | 3.62605 | 1.23362 | 1.06988 | 4.0023 | 76.06 | -0.2229 | 0.0358 | 0.2587 | 1,157.4714 | 0.161918 | -419.22429 | -419.216303 | -419.215359 | -419.256795 | 31.468 | O=C1CNC2(CC2)CN1 | O=C1CNC2(CC2)CN1 | true | CC1CCC2(CC1)CC2 | O=C1CNC2(CC2)CN1 | 126.159 | 32.9774 | -0.7616 | 2 | 2 |
32,088 | 2.96202 | 1.27264 | 0.94882 | 0.8048 | 82.77 | -0.2223 | -0.0233 | 0.1989 | 1,255.9411 | 0.149961 | -398.210557 | -398.202092 | -398.201148 | -398.2442 | 31.845 | CCC1=CC=NC(N)=N1 | CCc1ccnc(N)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 123.159 | 35.8224 | 0.6212 | 3 | 1 |
73,592 | 2.22619 | 2.13007 | 1.53511 | 0.907 | 69.84 | -0.2328 | 0.0677 | 0.3005 | 925.1252 | 0.149105 | -439.027927 | -439.020688 | -439.019744 | -439.05913 | 29.491 | OC12COCC1N1CC21 | OC12COCC1N1CC12 | false | CC12CCCC1C1CC12 | C1OCC2C1C1CN21 | 127.143 | 30.0508 | -1.1859 | 3 | 1 |
50,491 | 3.5124 | 1.01588 | 0.85472 | 1.8613 | 74.79 | -0.2489 | -0.0332 | 0.2157 | 1,319.391 | 0.134357 | -421.802689 | -421.793914 | -421.79297 | -421.837164 | 31.648 | O=CC1CC(CO1)C#C | C#CC1COC(C=O)C1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
123,797 | 5.48303 | 0.96403 | 0.85275 | 1.6335 | 74.82 | -0.2048 | 0.0213 | 0.2261 | 1,330.4087 | 0.138987 | -414.19401 | -414.18619 | -414.185246 | -414.227126 | 29.309 | C1CC1NC1=NNC=N1 | c1nc(NC2CC2)n[nH]1 | false | C1CCC(CC2CC2)C1 | c1nc(NC2CC2)n[nH]1 | 124.147 | 33.0274 | 0.379 | 3 | 2 |
51,877 | 3.93451 | 0.86983 | 0.75582 | 3.6769 | 79.92 | -0.2392 | -0.0164 | 0.2228 | 1,516.4388 | 0.182928 | -424.25228 | -424.24336 | -424.242416 | -424.286751 | 33.16 | O=CCC1CCCCO1 | O=CCC1CCCCO1 | true | CCCC1CCCCC1 | C1CCOCC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
90,954 | 2.68387 | 1.72593 | 1.45207 | 1.392 | 78.67 | -0.2228 | 0.0712 | 0.294 | 994.4849 | 0.172018 | -403.094605 | -403.086794 | -403.08585 | -403.126345 | 31.719 | CC12CC3C1C(O)CN23 | CC12CC3C1C(O)CN32 | false | CC1CC2C3CC2(C)C13 | C1CN2C3CC2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
108,825 | 2.85808 | 1.19449 | 0.95984 | 1.4653 | 80.1 | -0.2134 | 0.0606 | 0.274 | 1,317.8676 | 0.18311 | -420.433398 | -420.423856 | -420.422911 | -420.467608 | 35.43 | COC1=NC(C)C(C)N1 | COC1=NC(C)C(C)N1 | true | CCC1CC(C)C(C)C1 | C1=NCCN1 | 128.175 | 36.5037 | 0.369 | 3 | 1 |
98,211 | 2.21897 | 1.00882 | 0.74988 | 2.1709 | 77.58 | -0.241 | 0.0089 | 0.2499 | 1,554.7952 | 0.144611 | -439.082159 | -439.070896 | -439.069951 | -439.122131 | 36.711 | COC(=O)C(N)C#CC | CC#CC(N)C(=O)OC | false | CCCC(C)C(C)CC | 127.143 | 33.4414 | -0.49 | 3 | 1 | |
108,419 | 2.54764 | 1.48926 | 1.16451 | 0.1433 | 89.71 | -0.2329 | 0.0285 | 0.2615 | 1,181.8441 | 0.207189 | -351.166429 | -351.157841 | -351.156897 | -351.199346 | 34.236 | CCC12CCC1C=CC2 | CCC12CC=CC1CC2 | false | CCC12CCCC1CC2 | C1=CC2CCC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
63,662 | 4.21909 | 0.66905 | 0.63389 | 0.8949 | 93.3 | -0.2518 | 0.0592 | 0.311 | 1,850.6198 | 0.202799 | -351.121245 | -351.110495 | -351.10955 | -351.157307 | 39.939 | CC1(C)CC1CCC#C | C#CCCC1CC1(C)C | false | CCCCC1CC1(C)C | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
101,524 | 2.79198 | 0.92736 | 0.78517 | 4.2225 | 77.47 | -0.2512 | -0.0196 | 0.2316 | 1,477.7654 | 0.144872 | -439.076674 | -439.066269 | -439.065324 | -439.113061 | 36.703 | CC(CO)NC(=O)C#C | C#CC(=O)NC(C)CO | false | CCC(C)CC(C)CC | 127.143 | 33.5235 | -0.8834 | 2 | 2 | |
8,519 | 4.18974 | 1.83041 | 1.59608 | 1.1197 | 71.43 | -0.2383 | 0.0825 | 0.3209 | 864.1116 | 0.15355 | -347.755139 | -347.747924 | -347.74698 | -347.785815 | 29.365 | CC12CC3C1C3(O)C2 | CC12CC3C1C3(O)C2 | true | CC12CC3C1C3(C)C2 | C1C2CC3C1C23 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
90,842 | 3.10032 | 1.93497 | 1.49093 | 2.2428 | 75.12 | -0.2387 | 0.0868 | 0.3255 | 906.1035 | 0.149995 | -401.846321 | -401.839837 | -401.838893 | -401.876871 | 27.521 | OC1CC2C3C4CC13N24 | OC1CC2C3C4CC13N24 | true | CC1CC2C3C4CC13C24 | C1CC23CC4C2C1N43 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
105,033 | 2.54999 | 1.23053 | 0.98789 | 1.2039 | 71.83 | -0.266 | -0.0422 | 0.2238 | 1,252.4762 | 0.156024 | -460.149385 | -460.139636 | -460.138692 | -460.184718 | 35.139 | CCC1(CO1)C(O)C=O | CCC1(C(O)C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
123,796 | 5.36138 | 0.93776 | 0.82495 | 1.4416 | 79.1 | -0.1919 | 0.0344 | 0.2262 | 1,375.8281 | 0.150304 | -398.127874 | -398.119844 | -398.1189 | -398.161189 | 30.596 | C1CC1NC1=NNC=C1 | c1cc(NC2CC2)n[nH]1 | false | C1CCC(CC2CC2)C1 | c1cc(NC2CC2)n[nH]1 | 123.159 | 35.2324 | 0.984 | 2 | 2 |
15,424 | 4.56135 | 0.82818 | 0.7632 | 0.0956 | 86.57 | -0.2612 | 0.0923 | 0.3535 | 1,628.5479 | 0.222675 | -314.271729 | -314.261686 | -314.260742 | -314.307125 | 36.563 | CCCC1CC1CC | CCCC1CC1CC | true | CCCC1CC1CC | C1CC1 | 112.216 | 36.796 | 2.8326 | 0 | 0 |
87,559 | 2.7072 | 1.43454 | 1.20397 | 1.9015 | 79.17 | -0.2292 | 0.0795 | 0.3087 | 1,124.6106 | 0.169483 | -403.073768 | -403.065119 | -403.064175 | -403.10665 | 33.425 | CC1C2OC2C11CN1C | CC1C2OC2C12CN2C | false | CC1CC12C(C)C1CC12 | C1NC12CC1OC12 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
69,656 | 4.08737 | 1.11392 | 1.03737 | 1.7068 | 78.89 | -0.246 | 0.0603 | 0.3063 | 1,222.243 | 0.171081 | -403.08619 | -403.077826 | -403.076882 | -403.11937 | 31.985 | CC12CC3(COC3)C1N2 | CC12CC3(COC3)C1N2 | true | CC12CC1C1(CCC1)C2 | C1OCC12CC1NC12 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
126,560 | 4.95386 | 0.76035 | 0.69366 | 2.6162 | 78.59 | -0.2144 | 0.0436 | 0.258 | 1,645.519 | 0.159825 | -419.23724 | -419.227905 | -419.226961 | -419.272199 | 34.035 | CCCC1=NNC(O)=C1 | CCCc1cc(O)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.159 | 34.2475 | 1.0678 | 2 | 2 |
80,340 | 2.14891 | 1.52482 | 1.3312 | 4.4349 | 76.21 | -0.2559 | -0.0018 | 0.2541 | 1,084.5083 | 0.146218 | -401.921019 | -401.912122 | -401.911178 | -401.95437 | 32.882 | CC1C2OC(C#N)C12C | CC1C2OC(C#N)C12C | true | CCC1CC2C(C)C12C | C1OC2CC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
110,073 | 1.661 | 1.50929 | 0.99999 | 2.0193 | 75.12 | -0.2403 | -0.0196 | 0.2207 | 1,271.9995 | 0.155062 | -460.142964 | -460.132733 | -460.131789 | -460.178063 | 36.633 | COC1C(C=O)C1(C)O | COC1C(C=O)C1(C)O | true | CCC1C(CC)C1(C)C | C1CC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
72,966 | 2.56109 | 1.51955 | 1.197 | 3.5143 | 76.97 | -0.2535 | 0.0209 | 0.2744 | 1,085.0342 | 0.146342 | -401.92568 | -401.916819 | -401.915875 | -401.958781 | 33.08 | CC12COC1C2(C)C#N | CC1(C#N)C2OCC21C | false | CCC1(C)C2CCC21C | C1OC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
68,814 | 2.88897 | 1.15884 | 0.98858 | 3.189 | 84.21 | -0.2319 | -0.0204 | 0.2115 | 1,287.7978 | 0.180389 | -387.0832 | -387.073605 | -387.072661 | -387.117674 | 35.722 | CC12CC1(C)C(C2)C=O | CC12CC(C=O)C1(C)C2 | false | CCC1CC2(C)CC12C | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
131,198 | 3.28497 | 1.53056 | 1.06483 | 3.0843 | 71.18 | -0.1896 | 0.0493 | 0.2389 | 1,068.98 | 0.127807 | -434.077057 | -434.069411 | -434.068467 | -434.10897 | 29.157 | OC1=C2CCNC2=NN1 | Oc1[nH]nc2c1CCN2 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCN2 | 125.131 | 32.4462 | 0.0833 | 3 | 3 |
62,231 | 4.06101 | 0.60244 | 0.55919 | 3.9676 | 79.89 | -0.2704 | 0.0062 | 0.2765 | 1,932.5263 | 0.155905 | -423.016309 | -423.005863 | -423.004919 | -423.053379 | 36.23 | CC(CCOC=O)C#C | C#CC(C)CCOC=O | false | CCCCCC(C)CC | 126.155 | 34.63 | 0.8188 | 2 | 0 | |
72,695 | 2.64164 | 1.96934 | 1.62599 | 0.8907 | 74.23 | -0.2453 | 0.0592 | 0.3044 | 914.9514 | 0.159765 | -422.939715 | -422.932497 | -422.931553 | -422.970761 | 30.155 | CC12CC3CC1(CO2)O3 | CC12CC3CC1(CO2)O3 | true | CC12CCC13CC(C2)C3 | C1C2CC3(COC13)O2 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
74,790 | 2.75358 | 1.69056 | 1.46884 | 1.7532 | 79.81 | -0.2237 | 0.0049 | 0.2286 | 994.1043 | 0.16107 | -385.900841 | -385.893415 | -385.89247 | -385.932338 | 30.07 | CC1=CC2OC1CC=C2 | CC1=CC2C=CCC1O2 | false | CC1CC2CCCC1C2 | C1=CC2C=CC(C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
79,308 | 3.99045 | 1.22306 | 1.13931 | 4.9369 | 78.37 | -0.2641 | 0.0008 | 0.2649 | 1,110.019 | 0.137202 | -380.819506 | -380.811941 | -380.810997 | -380.851508 | 29.192 | CC1C2N3CC1C23C#N | CC1C2CN3C1C23C#N | false | CCC12C3CC1C2C3C | C1C2CN3C1C23 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
132,619 | 3.15054 | 1.39121 | 0.96613 | 2.2674 | 69.46 | -0.2003 | -0.0178 | 0.1825 | 1,112.849 | 0.102169 | -478.043626 | -478.036181 | -478.035237 | -478.075307 | 29.046 | NC1=CC=C(O)N=C1F | Nc1ccc(O)nc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
111,986 | 3.89506 | 1.0367 | 0.92466 | 0.2203 | 91.53 | -0.2226 | 0.0222 | 0.2448 | 1,392.8607 | 0.206029 | -351.163929 | -351.154732 | -351.153788 | -351.197506 | 35.964 | CCC1C=CC2(C)CC12 | CCC1C=CC2(C)CC12 | true | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
77,978 | 2.45379 | 1.55527 | 1.28673 | 1.3701 | 76.06 | -0.2299 | 0.0057 | 0.2356 | 1,064.7672 | 0.158219 | -423.008294 | -422.999417 | -422.998473 | -423.041101 | 34.458 | CC1C2C(O)C=CC12O | CC1C2C(O)C=CC12O | true | CC1CCC2(C)C(C)C12 | C1=CC2CC2C1 | 126.155 | 32.7506 | -0.0859 | 2 | 2 |
63,065 | 3.13611 | 1.4158 | 1.33953 | 2.086 | 82.34 | -0.2104 | 0.0697 | 0.2801 | 1,081.1642 | 0.183609 | -383.22235 | -383.214103 | -383.213159 | -383.254484 | 33.256 | CC1(C)C2C3NC3CN12 | CC1(C)C2C3NC3CN21 | false | CC1(C)C2CC3CC3C21 | C1C2NC2C2CN12 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
91,138 | 2.67223 | 1.70317 | 1.47169 | 1.2467 | 73.15 | -0.2411 | 0.0597 | 0.3009 | 970.0412 | 0.160578 | -422.95809 | -422.950519 | -422.949575 | -422.990636 | 29.797 | OC1CC2C3OCC3C12 | OC1CC2C3OCC3C12 | true | CC1CC2C3CCC3C12 | C1CC2C1C1COC21 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
120,204 | 3.84309 | 0.8974 | 0.82026 | 0.8393 | 73.09 | -0.2396 | 0.0623 | 0.3018 | 1,450.412 | 0.15747 | -460.067656 | -460.058659 | -460.057714 | -460.101982 | 32.919 | COCC1C2OC1C2O | COCC1C2OC1C2O | true | CCCC1C2CC1C2C | C1C2CC1O2 | 130.143 | 30.0338 | -0.6091 | 3 | 1 |
44,168 | 4.22775 | 0.974 | 0.93904 | 3.7416 | 65.98 | -0.2974 | -0.0235 | 0.2739 | 1,219.1369 | 0.100817 | -436.690082 | -436.682493 | -436.681549 | -436.723145 | 27.524 | O=C1OC2C(CC#N)C12 | N#CCC1C2OC(=O)C12 | false | CCCC1C2CC(C)C12 | O=C1OC2CC12 | 123.111 | 27.09 | 0.07148 | 3 | 0 |
56,748 | 2.95036 | 1.32997 | 1.10418 | 3.4495 | 72.2 | -0.2571 | 0.0153 | 0.2724 | 1,113.0743 | 0.136127 | -417.939276 | -417.931003 | -417.930058 | -417.97254 | 31.071 | NC(C#N)C12CC(C1)O2 | N#CC(N)C12CC(C1)O2 | false | CCC(C)C12CC(C1)C2 | C1C2CC1O2 | 124.143 | 30.4264 | -0.23132 | 3 | 1 |
54,607 | 2.51843 | 1.43225 | 0.93898 | 3.0541 | 85.79 | -0.197 | -0.0163 | 0.1807 | 1,261.9216 | 0.171067 | -403.211392 | -403.202002 | -403.201057 | -403.245537 | 34.812 | CC(=O)C1=C(N)CCC1 | CC(=O)C1=C(N)CCC1 | true | CC(C)C1CCCC1C | C1=CCCC1 | 125.171 | 35.7454 | 0.9721 | 2 | 1 |
115,884 | 2.45007 | 1.48836 | 1.07673 | 2.5655 | 78.5 | -0.2463 | 0.0804 | 0.3267 | 1,200.0922 | 0.181784 | -424.219599 | -424.210486 | -424.209542 | -424.253295 | 34.321 | COC1CCC2OC12C | COC1CCC2OC12C | true | CCC1CCC2CC12C | C1CC2OC2C1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
113,591 | 4.25609 | 0.9334 | 0.85957 | 1.5634 | 72.08 | -0.2467 | 0.0689 | 0.3156 | 1,363.98 | 0.158801 | -460.130895 | -460.121972 | -460.121028 | -460.165493 | 32.311 | OCC1CC11COCO1 | OCC1CC12COCO2 | false | CCC1CC12CCCC2 | C1OCC2(CC2)O1 | 130.143 | 29.8278 | -0.2583 | 3 | 1 |
127,131 | 2.56491 | 1.50568 | 1.00749 | 1.0417 | 79.03 | -0.2003 | 0.0117 | 0.212 | 1,198.4566 | 0.160132 | -415.38904 | -415.379733 | -415.378788 | -415.423122 | 33.706 | CN(C)C1=NNN=C1C | Cc1n[nH]nc1N(C)C | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 126.163 | 35.4467 | 0.17912 | 3 | 1 |
60,974 | 2.25299 | 1.17089 | 0.92628 | 2.9198 | 79.9 | -0.2422 | -0.0181 | 0.2241 | 1,354.2222 | 0.178624 | -424.224734 | -424.214189 | -424.213245 | -424.26075 | 38.327 | CC(C=O)C1CC1(C)O | CC(C=O)C1CC1(C)O | true | CCC(C)C1CC1(C)C | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
1,444 | 6.35729 | 1.28907 | 1.1888 | 2.6304 | 59.13 | -0.2494 | -0.0377 | 0.2117 | 1,001.3994 | 0.121749 | -345.687338 | -345.679064 | -345.67812 | -345.721263 | 27.528 | CCC(=O)CC=O | CCC(=O)CC=O | true | CCCC(C)CC | 100.117 | 25.979 | 0.5545 | 2 | 0 | |
42,355 | 4.38371 | 0.89677 | 0.74781 | 3.449 | 67.21 | -0.2809 | -0.1403 | 0.1406 | 1,380.8869 | 0.073234 | -435.46805 | -435.45885 | -435.457906 | -435.50348 | 30.835 | O=C(CC#C)C(=O)C#N | C#CCC(=O)C(=O)C#N | false | CCCC(C)C(C)CC | 121.095 | 29.077 | -0.32852 | 3 | 0 | |
53,407 | 2.18209 | 1.12643 | 0.80076 | 1.2819 | 78.26 | -0.2462 | -0.0306 | 0.2156 | 1,433.3842 | 0.133101 | -421.783481 | -421.773713 | -421.772768 | -421.821065 | 32.552 | CC#CC1OCC1C=O | CC#CC1OCC1C=O | true | CCCC1CCC1CC | C1COC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
26,048 | 3.26461 | 1.20813 | 1.04613 | 2.9745 | 67.57 | -0.2619 | -0.0225 | 0.2394 | 1,132.2591 | 0.10273 | -432.894513 | -432.886592 | -432.885648 | -432.928077 | 28.146 | NC(C#N)C1=NC=CO1 | N#CC(N)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 123.115 | 29.0444 | 0.19798 | 4 | 1 |
65,188 | 3.08158 | 1.11606 | 1.04527 | 3.0317 | 77.06 | -0.2514 | 0.0037 | 0.2551 | 1,224.4702 | 0.158672 | -419.171441 | -419.162475 | -419.161531 | -419.20547 | 33.174 | CC1(CN1)C1CN1C=O | CC1(C2CN2C=O)CN1 | false | CCC1CC1C1(C)CC1 | C1NC1C1CN1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
127,227 | 3.07963 | 1.38837 | 0.96868 | 5.4458 | 81.71 | -0.2203 | -0.0345 | 0.1859 | 1,192.6972 | 0.136458 | -418.044035 | -418.03539 | -418.034446 | -418.077856 | 31.086 | CN1C=C(C)C(=O)C=N1 | Cc1cn(C)ncc1=O | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]nc1 | 124.143 | 34.215 | 0.08872 | 3 | 0 |
4,728 | 6.60352 | 1.35965 | 1.12913 | 3.0813 | 73.49 | -0.1892 | -0.0114 | 0.1777 | 984.9241 | 0.096743 | -357.648666 | -357.641421 | -357.640476 | -357.67978 | 27.505 | NC1=CNC(=N1)C#C | C#Cc1nc(N)c[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 107.116 | 30.9351 | -0.0268 | 2 | 2 |
125,679 | 3.24908 | 1.13191 | 0.87146 | 3.6893 | 69.17 | -0.2498 | -0.0043 | 0.2455 | 1,258.0558 | 0.112504 | -453.98464 | -453.976139 | -453.975195 | -454.019078 | 29.565 | CC1=NNC=C1OC=O | Cc1n[nH]cc1OC=O | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.115 | 30.0167 | 0.25332 | 3 | 1 |
62,918 | 2.63552 | 1.65487 | 1.52462 | 1.6725 | 81.9 | -0.2319 | 0.0055 | 0.2374 | 1,015.2225 | 0.183103 | -387.083002 | -387.07491 | -387.073966 | -387.114738 | 33.232 | CC1(C)C2CC=CC1O2 | CC1(C)C2C=CCC1O2 | false | CC1(C)C2CCCC1C2 | C1=CC2CC(C1)O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
61,041 | 2.75317 | 1.18267 | 0.98031 | 4.2949 | 71.6 | -0.2514 | 0.001 | 0.2524 | 1,228.8067 | 0.135506 | -455.154412 | -455.145425 | -455.144481 | -455.189452 | 31.402 | CN(C=O)C1COC1=N | CN(C=O)C1COC1=N | true | CCC(C)C1CCC1C | N=C1CCO1 | 128.131 | 31.2937 | -0.54933 | 3 | 1 |
82,309 | 2.24485 | 1.66913 | 1.32195 | 2.5052 | 80.56 | -0.2248 | 0.0695 | 0.2944 | 1,092.643 | 0.194041 | -404.333618 | -404.324641 | -404.323697 | -404.366357 | 36.104 | CC1N2CC2CC1(C)O | CC1N2CC2CC1(C)O | true | CC1C2CC2CC1(C)C | C1CC2CN2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
17,509 | 4.80392 | 1.78759 | 1.62557 | 4.2858 | 69.25 | -0.2724 | 0.0169 | 0.2893 | 805.9271 | 0.120911 | -325.491721 | -325.48561 | -325.484666 | -325.521772 | 24.429 | N#CC12CC3C(C1)C23 | N#CC12CC3C(C1)C32 | false | CCC12CC3C(C1)C32 | C1C2CC3C1C23 | 105.14 | 27.75 | 1.16598 | 1 | 0 |
65,464 | 3.08609 | 0.93554 | 0.88192 | 2.1634 | 71.93 | -0.2638 | -0.0397 | 0.2241 | 1,354.2895 | 0.132246 | -458.982115 | -458.972522 | -458.971578 | -459.017545 | 33.119 | CC1(CC1OC=O)C=O | CC1(C=O)CC1OC=O | false | CCCC1CC1(C)CC | C1CC1 | 128.127 | 29.725 | 0.1369 | 3 | 0 |
89,568 | 4.23629 | 1.01036 | 0.96125 | 1.4928 | 82.81 | -0.2379 | 0.0262 | 0.2641 | 1,294.8038 | 0.183391 | -387.089668 | -387.081373 | -387.080429 | -387.122595 | 33.065 | OC1CC2(C1)CC=CC2 | OC1CC2(CC=CC2)C1 | false | CC1CC2(CCCC2)C1 | C1=CCC2(C1)CCC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
65,853 | 2.51787 | 1.28883 | 1.17074 | 2.2946 | 73.5 | -0.2408 | -0.0214 | 0.2194 | 1,126.6916 | 0.13372 | -421.82193 | -421.813162 | -421.812218 | -421.855355 | 33.479 | OC1(CCC(=O)C1)C#C | C#CC1(O)CCC(=O)C1 | false | CCC1(C)CCC(C)C1 | O=C1CCCC1 | 124.139 | 32.6408 | 0.1037 | 2 | 1 |
62,029 | 3.04699 | 0.98404 | 0.7859 | 8.6177 | 76.33 | -0.223 | 0.0148 | 0.2378 | 1,440.7219 | 0.157829 | -456.353703 | -456.343776 | -456.342831 | -456.389657 | 35.13 | CN(CCC([O-])=O)C=[NH2+] | CN(C=[NH2+])CCC(=O)[O-] | false | CCC(C)CCC(C)C | 130.147 | 30.2434 | -3.1544 | 2 | 1 | |
125,460 | 7.25231 | 0.86697 | 0.77972 | 3.0385 | 67.85 | -0.2716 | -0.0327 | 0.2388 | 1,394.2771 | 0.100261 | -470.008516 | -470.000162 | -469.999218 | -470.043142 | 28.195 | CC1=NC(OC=N)=NO1 | Cc1nc(OC=N)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 127.103 | 28.4467 | 0.36389 | 5 | 1 |
27,970 | 3.85108 | 1.21307 | 0.92249 | 0.5293 | 68.82 | -0.2671 | -0.0935 | 0.1737 | 1,149.0239 | 0.090989 | -452.820321 | -452.813284 | -452.81234 | -452.85216 | 25.931 | OC1=NC(C=O)=CC=N1 | O=Cc1ccnc(O)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 124.099 | 29.0843 | -0.0053 | 4 | 1 |
131,890 | 2.73443 | 1.61525 | 1.02177 | 6.2955 | 73.27 | -0.2333 | -0.0575 | 0.1758 | 1,088.1236 | 0.1133 | -453.915377 | -453.907464 | -453.90652 | -453.948305 | 28.896 | CC1=C(C=CN1)N(=O)=O | Cc1[nH]ccc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 126.115 | 32.1841 | 1.23132 | 2 | 1 |
105,026 | 2.65217 | 1.19955 | 0.9381 | 2.4162 | 75.06 | -0.2524 | -0.0449 | 0.2075 | 1,279.3096 | 0.169133 | -440.258677 | -440.248858 | -440.247914 | -440.293987 | 35.831 | CC(C=O)C1(CO)CN1 | CC(C=O)C1(CO)CN1 | true | CCC(C)C1(CC)CC1 | C1CN1 | 129.159 | 33.0475 | -0.8443 | 3 | 2 |
96,184 | 2.42873 | 1.75467 | 1.18093 | 1.7766 | 78.25 | -0.2518 | 0.0828 | 0.3347 | 1,101.8814 | 0.184339 | -424.22433 | -424.216341 | -424.215397 | -424.256576 | 31.741 | CC1OCOC2CCC12 | CC1OCOC2CCC12 | true | CC1CCCC2CCC12 | C1OCC2CCC2O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
91,431 | 2.93983 | 1.51137 | 1.20536 | 2.6968 | 75.4 | -0.2365 | -0.0013 | 0.2351 | 1,063.8053 | 0.161025 | -423.005321 | -422.997718 | -422.996774 | -423.037118 | 30.674 | OC1CC2CC(O2)C=C1 | OC1C=CC2CC(C1)O2 | false | CC1CCC2CC(C1)C2 | C1=CC2CC(CC1)O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
15,427 | 4.92561 | 0.85108 | 0.78307 | 1.2181 | 83.57 | -0.219 | 0.0892 | 0.3082 | 1,572.7636 | 0.210818 | -330.306256 | -330.296381 | -330.295436 | -330.341481 | 35.623 | CCCC1CN1CC | CCCC1CN1CC | true | CCCC1CC1CC | C1CN1 | 113.204 | 35.943 | 1.4906 | 1 | 0 |
78,614 | 3.17701 | 1.46193 | 1.21201 | 2.1221 | 79.59 | -0.2071 | 0.0765 | 0.2836 | 1,090.0599 | 0.169549 | -403.051561 | -403.043008 | -403.042064 | -403.083972 | 33.719 | CN1C2C3C(O)C2C13C | CN1C2C3C(O)C2C31C | false | CC1C2C3C(C)C2(C)C13 | C1C2C3NC2C13 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
112,952 | 3.25201 | 0.96763 | 0.87041 | 4.5592 | 75.46 | -0.2459 | 0.0249 | 0.2708 | 1,383.365 | 0.17056 | -440.305221 | -440.295205 | -440.294261 | -440.341813 | 35.804 | NC(=O)C1CC(CO)C1 | NC(=O)C1CC(CO)C1 | true | CCC1CC(C(C)C)C1 | C1CCC1 | 129.159 | 32.4942 | -0.5098 | 2 | 2 |
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