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[H]OC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])OC([H])([H])[H] | 0.264232 | 0.270847 | 0.002687 | 0.042801 | 0.275891 | 0.2837 | 0.005559 | 0.060141 | 0.275891 | 0.2837 | 0.005559 | 0.060141 | 0.261505 | 0.276307 | 0.0019 | 0.0445 |
[H]OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | 0.263796 | 0.286048 | 0.007291 | 0.019625 | 0.278347 | 0.295226 | 0.002637 | 0.018423 | 0.278347 | 0.295226 | 0.002637 | 0.018423 | 0.262559 | 0.284256 | 0.0038 | 0.0189 |
[H]C([H])([H])C([H])(C#N)OC([H])([H])C([H])([H])C([H])([H])[H] | 0.273658 | 0.291002 | 0.013073 | 0.015007 | 0.259632 | 0.277935 | 0.006752 | 0.008842 | 0.259632 | 0.277935 | 0.006752 | 0.008842 | 0.268652 | 0.279637 | 0.0046 | 0.0051 |
O=c1nnonc1F | 0.11739 | 0.152311 | 0.000236 | 0.003508 | 0.105322 | 0.144987 | 0.000461 | 0.002924 | 0.105322 | 0.144987 | 0.000461 | 0.002924 | 0.113405 | 0.154119 | 0.0005 | 0.0039 |
[H]N(C([H])([H])[H])C([H])(C#N)C1([H])OC1([H])[H] | 0.252964 | 0.272228 | 0.007206 | 0.008261 | 0.241681 | 0.246369 | 0.01653 | 0.002989 | 0.241681 | 0.246369 | 0.01653 | 0.002989 | 0.248778 | 0.263324 | 0.0081 | 0.0046 |
[H]OC1([H])C([H])(C#N)C1(C([H])([H])[H])C([H])([H])[H] | 0.269867 | 0.282799 | 0.017407 | 0.019553 | 0.251195 | 0.266337 | 0.003657 | 0.073577 | 0.251195 | 0.266337 | 0.003657 | 0.073577 | 0.25346 | 0.267326 | 0.0037 | 0.065 |
[H]C#Cc1nc([H])c([H])c([H])n1 | 0.194037 | 0.217872 | 0.020548 | 0.451321 | 0.152736 | 0.15939 | 0 | 0.004829 | 0.152736 | 0.15939 | 0 | 0.004829 | 0.164527 | 0.16754 | 0 | 0.0045 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | 0.334667 | 0.353657 | 0 | 0.037164 | 0.343775 | 0.347513 | 0 | 0 | 0.343775 | 0.347513 | 0 | 0 | 0.328759 | 0.334382 | 0 | 0 |
[H]c1nc(C([H])(C([H])([H])[H])C([H])([H])[H])nn1[H] | 0.238038 | 0.251299 | 0.004677 | 0.033625 | 0.231009 | 0.259142 | 0.005019 | 0.053992 | 0.231009 | 0.259142 | 0.005019 | 0.053992 | 0.238345 | 0.25683 | 0.0043 | 0.0691 |
[H]c1nnn(C([H])([H])[H])n1 | 0.224628 | 0.246992 | 0.006766 | 0.09012 | 0.213857 | 0.235602 | 0.007768 | 0.000055 | 0.213857 | 0.235602 | 0.007768 | 0.000055 | 0.221874 | 0.239936 | 0.008 | 0.0001 |
[H]C1=C([H])C2(N([H])C2([H])[H])C([H])(C([H])([H])[H])C1([H])[H] | 0.241261 | 0.250282 | 0.129947 | 0.017221 | 0.223324 | 0.254082 | 0.074303 | 0.040438 | 0.223324 | 0.254082 | 0.074303 | 0.040438 | 0.237658 | 0.25005 | 0.2 | 0.0144 |
[H]C(=O)N([H])C(=NC([H])([H])[H])N([H])[H] | 0.208926 | 0.231175 | 0.00552 | 0.434851 | 0.202915 | 0.212548 | 0.021893 | 0.129489 | 0.202915 | 0.212548 | 0.021893 | 0.129489 | 0.204686 | 0.225744 | 0.0053 | 0.2907 |
[H]N1C([H])([H])C1([H])C(=O)C1([H])OC1([H])[H] | 0.164734 | 0.208189 | 0.000054 | 0.094576 | 0.160008 | 0.189322 | 0.00042 | 0.063496 | 0.160008 | 0.189322 | 0.00042 | 0.063496 | 0.162873 | 0.208402 | 0.0001 | 0.0797 |
[H]N=C1N([H])C(=O)OC1([H])[H] | 0.235268 | 0.262595 | 0.008545 | 0.001793 | 0.223532 | 0.251407 | 0.007031 | 0.002541 | 0.223532 | 0.251407 | 0.007031 | 0.002541 | 0.229522 | 0.254405 | 0.0068 | 0.0012 |
[H]N=C1OC([H])([H])C(=O)C1([H])C([H])([H])[H] | 0.160598 | 0.239454 | 0.000144 | 0.007863 | 0.156798 | 0.207692 | 0.000146 | 0.006229 | 0.156798 | 0.207692 | 0.000146 | 0.006229 | 0.158004 | 0.232285 | 0.0001 | 0.0094 |
[H]C([H])([H])C([H])([H])C12OC1([H])C([H])([H])C2([H])[H] | 0.27165 | 0.285276 | 0.030334 | 0.010699 | 0.283906 | 0.300865 | 0.040573 | 0.010675 | 0.283906 | 0.300865 | 0.040573 | 0.010675 | 0.283176 | 0.296979 | 0.0322 | 0.0191 |
[H]c1nc(N([H])C([H])([H])[H])oc1[H] | 0.22564 | 0.228911 | 0.253515 | 0.038334 | 0.222288 | 0.239856 | 0.254272 | 0.00806 | 0.222288 | 0.239856 | 0.254272 | 0.00806 | 0.219393 | 0.225593 | 0.2408 | 0.0154 |
[H]OC1(C([H])([H])C#CC([H])([H])[H])C([H])([H])C1([H])[H] | 0.267928 | 0.270007 | 0.007063 | 0.00431 | 0.24223 | 0.254194 | 0.000629 | 0.01083 | 0.24223 | 0.254194 | 0.000629 | 0.01083 | 0.240385 | 0.251395 | 0.0004 | 0.0044 |
[H]C1([H])C([H])([H])C12C([H])([H])C1(C([H])([H])C1([H])[H])C2([H])[H] | 0.29581 | 0.299103 | 0.065325 | 0.016292 | 0.305464 | 0.305861 | 0.00009 | 0.005862 | 0.305464 | 0.305861 | 0.00009 | 0.005862 | 0.293127 | 0.294395 | 0 | 0.0555 |
[H]C(=O)C([H])([H])C([H])(C#N)C([H])([H])C([H])([H])[H] | 0.159699 | 0.281016 | 0.000089 | 0.009857 | 0.154283 | 0.261745 | 0.000096 | 0.00434 | 0.154283 | 0.261745 | 0.000096 | 0.00434 | 0.154505 | 0.274881 | 0.0001 | 0.0043 |
[H]C1=C([H])C2(OC2([H])[H])C(=O)C1([H])[H] | 0.151071 | 0.21435 | 0.000313 | 0.019739 | 0.146641 | 0.197513 | 0.000326 | 0.02631 | 0.146641 | 0.197513 | 0.000326 | 0.02631 | 0.149037 | 0.209317 | 0.0003 | 0.0491 |
[H]C1=C([H])C2(OC2([H])[H])C2([H])N([H])C12[H] | 0.218614 | 0.237128 | 0.016803 | 0.027277 | 0.201486 | 0.227726 | 0.010285 | 0.016097 | 0.201486 | 0.227726 | 0.010285 | 0.016097 | 0.216939 | 0.237202 | 0.0155 | 0.2221 |
[H]OC([H])([H])C([H])([H])c1nnn([H])n1 | 0.222629 | 0.24059 | 0.008122 | 0.042529 | 0.211681 | 0.228634 | 0.009495 | 0.015907 | 0.211681 | 0.228634 | 0.009495 | 0.015907 | 0.218438 | 0.240186 | 0.0092 | 0 |
[H]C(N([H])C([H])([H])C([H])([H])C(=O)[O-])=[N+]([H])[H] | 0.106986 | 0.118491 | 0.135079 | 0.00103 | 0.069647 | 0.077732 | 0.021549 | 0.082863 | 0.069647 | 0.077732 | 0.021549 | 0.082863 | 0.113324 | 0.124338 | 0.0852 | 0.0024 |
[H]C([H])([H])C12C([H])([H])N3C4([H])C3([H])C1([H])C42[H] | 0.245006 | 0.25892 | 0.000075 | 0.003971 | 0.256069 | 0.271867 | 0.000176 | 0.002613 | 0.256069 | 0.271867 | 0.000176 | 0.002613 | 0.250123 | 0.267234 | 0 | 0.003 |
[H]C1(C#N)C2([H])C3([H])OC2([H])C13[H] | 0.238796 | 0.268412 | 0.000002 | 0.068972 | 0.255543 | 0.256886 | 0.000169 | 0.037837 | 0.255543 | 0.256886 | 0.000169 | 0.037837 | 0.254923 | 0.27419 | 0 | 0 |
[H]Oc1c([H])nc([H])nc1[H] | 0.183435 | 0.236463 | 0.066756 | 0.197492 | 0.156411 | 0.184826 | 0.00521 | 0 | 0.156411 | 0.184826 | 0.00521 | 0 | 0.164273 | 0.190931 | 0.0054 | 0.0823 |
[H]OC1([H])C2([H])C(=O)N([H])C12[H] | 0.204644 | 0.234882 | 0.005007 | 0.02616 | 0.200859 | 0.233958 | 0.003669 | 0.01359 | 0.200859 | 0.233958 | 0.003669 | 0.01359 | 0.201125 | 0.23614 | 0.0032 | 0.0137 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | 0.265031 | 0.322317 | 0.000582 | 0.028881 | 0.278417 | 0.309991 | 0.000886 | 0.00822 | 0.278417 | 0.309991 | 0.000886 | 0.00822 | 0.262703 | 0.317922 | 0.0002 | 0.0219 |
[H]C#CC1([H])C([H])([H])C([H])(C#C[H])C1([H])[H] | 0.260279 | 0.266084 | 0.000024 | 0.000255 | 0.238508 | 0.244932 | 0.000014 | 0.000212 | 0.238508 | 0.244932 | 0.000014 | 0.000212 | 0.234666 | 0.239007 | 0 | 0.0001 |
[H]C(=O)c1c([H])noc1C([H])([H])[H] | 0.15309 | 0.220555 | 0.000231 | 0.25651 | 0.145421 | 0.212139 | 0.000182 | 0.199441 | 0.145421 | 0.212139 | 0.000182 | 0.199441 | 0.150672 | 0.214866 | 0.0003 | 0.2674 |
[H]OC([H])([H])C([H])(O[H])C([H])([H])OC([H])=O | 0.220343 | 0.270826 | 0.001721 | 0.004484 | 0.213973 | 0.267399 | 0.001999 | 0.037726 | 0.213973 | 0.267399 | 0.001999 | 0.037726 | 0.212393 | 0.269758 | 0.0016 | 0.0032 |
[H]C([H])([H])C1([H])N2C(=O)C3([H])C2([H])C31[H] | 0.194517 | 0.231677 | 0.003787 | 0.020643 | 0.188853 | 0.226473 | 0.00327 | 0.013723 | 0.188853 | 0.226473 | 0.00327 | 0.013723 | 0.191012 | 0.234023 | 0.0023 | 0.017 |
[H]OC([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H] | 0.258918 | 0.272228 | 0.013607 | 0.002709 | 0.270257 | 0.281091 | 0.00722 | 0.002599 | 0.270257 | 0.281091 | 0.00722 | 0.002599 | 0.260736 | 0.273 | 0.0096 | 0.0029 |
[H]c1nc(C([H])([H])C([H])([H])[H])n(C([H])([H])[H])c1[H] | 0.236049 | 0.245894 | 0.160419 | 0.003482 | 0.232935 | 0.237991 | 0.177517 | 0.001832 | 0.232935 | 0.237991 | 0.177517 | 0.001832 | 0.229411 | 0.244071 | 0.1868 | 0.0329 |
[H]C(=O)C([H])([H])C#CC#N | 0.164128 | 0.217916 | 0.001097 | 0.001116 | 0.157915 | 0.185595 | 0.002587 | 0.000371 | 0.157915 | 0.185595 | 0.002587 | 0.000371 | 0.158004 | 0.186121 | 0.0011 | 0.0001 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | 0.264362 | 0.298624 | 0.000924 | 0.022537 | 0.278321 | 0.300815 | 0.000764 | 0.013368 | 0.278321 | 0.300815 | 0.000764 | 0.013368 | 0.262269 | 0.296578 | 0.0004 | 0.0165 |
[H]c1oc(C([H])([H])C([H])([H])[H])c([H])c1C([H])([H])[H] | 0.235626 | 0.246013 | 0.223468 | 0.031398 | 0.229185 | 0.249343 | 0.238278 | 0.006896 | 0.229185 | 0.249343 | 0.238278 | 0.006896 | 0.222028 | 0.25045 | 0.2196 | 0.0075 |
[H]C(=O)C([H])([H])c1noc([H])c1[H] | 0.162173 | 0.23729 | 0.001235 | 0.098984 | 0.155892 | 0.222945 | 0.001544 | 0.040938 | 0.155892 | 0.222945 | 0.001544 | 0.040938 | 0.156699 | 0.232917 | 0.0009 | 0.0994 |
[H]N1C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | 0.152793 | 0.219818 | 0.001396 | 0.015621 | 0.143976 | 0.204371 | 0.001773 | 0.015286 | 0.143976 | 0.204371 | 0.001773 | 0.015286 | 0.149698 | 0.218872 | 0.0009 | 0.0129 |
[H]c1nc([H])c(N([H])[H])c([H])c1[H] | 0.171896 | 0.186671 | 0.059022 | 0.004278 | 0.17725 | 0.180006 | 0.047077 | 0.018502 | 0.17725 | 0.180006 | 0.047077 | 0.018502 | 0.177132 | 0.186235 | 0.069 | 0.0049 |
[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | 0.260349 | 0.30265 | 0.005068 | 0.011401 | 0.274731 | 0.300492 | 0.002254 | 0.003791 | 0.274731 | 0.300492 | 0.002254 | 0.003791 | 0.261449 | 0.304571 | 0.0033 | 0.0084 |
[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | 0.266748 | 0.294565 | 0.001175 | 0.026157 | 0.278919 | 0.297662 | 0.002274 | 0.001825 | 0.278919 | 0.297662 | 0.002274 | 0.001825 | 0.276362 | 0.301322 | 0.0009 | 0.0091 |
[H]C([H])([H])C1([H])OC12C([H])([H])C1([H])C([H])([H])C12[H] | 0.28601 | 0.287591 | 0.01912 | 0.008127 | 0.289753 | 0.299314 | 0.010519 | 0.013208 | 0.289753 | 0.299314 | 0.010519 | 0.013208 | 0.288115 | 0.298981 | 0.009 | 0.0201 |
[H]OC([H])(C([H])([H])[H])C1(O[H])C([H])([H])OC1([H])[H] | 0.261525 | 0.264771 | 0.002643 | 0.03352 | 0.266825 | 0.281154 | 0.020821 | 0.007812 | 0.266825 | 0.281154 | 0.020821 | 0.007812 | 0.266929 | 0.27132 | 0.0028 | 0.0244 |
[H]C(=O)n1nnc(C([H])([H])[H])c1[H] | 0.17277 | 0.1975 | 0.003697 | 0.001665 | 0.158878 | 0.182066 | 0.004052 | 0.000514 | 0.158878 | 0.182066 | 0.004052 | 0.000514 | 0.167162 | 0.189075 | 0.004 | 0.0014 |
[H]OC12C([H])([H])C3([H])C1([H])C3(C([H])([H])[H])C2([H])[H] | 0.24911 | 0.27394 | 0.010099 | 0.020753 | 0.267127 | 0.288235 | 0.004492 | 0.013556 | 0.267127 | 0.288235 | 0.004492 | 0.013556 | 0.251715 | 0.277847 | 0.0062 | 0.0104 |
[H]OC([H])(C(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | 0.175395 | 0.241176 | 0.000625 | 0.025079 | 0.170912 | 0.207594 | 0.000624 | 0.016162 | 0.170912 | 0.207594 | 0.000624 | 0.016162 | 0.172424 | 0.233803 | 0.0005 | 0.0205 |
[H]OC([H])([H])C([H])(OC([H])([H])[H])C([H])=O | 0.155916 | 0.253644 | 0.000537 | 0.003095 | 0.148857 | 0.216576 | 0.000824 | 0.010499 | 0.148857 | 0.216576 | 0.000824 | 0.010499 | 0.151007 | 0.244861 | 0.0005 | 0.0092 |
[H]c1nn([H])nc1OC([H])([H])C([H])([H])[H] | 0.21376 | 0.251236 | 0.088193 | 0.000407 | 0.222867 | 0.24057 | 0.091385 | 0.000858 | 0.222867 | 0.24057 | 0.091385 | 0.000858 | 0.221914 | 0.243174 | 0.1071 | 0.001 |
[H]OC([H])([H])C1([H])N([H])C1([H])C([H])=O | 0.161082 | 0.241368 | 0.000206 | 0.067439 | 0.154049 | 0.210308 | 0.000161 | 0.041441 | 0.154049 | 0.210308 | 0.000161 | 0.041441 | 0.155758 | 0.232557 | 0.0002 | 0.0546 |
[H]C#CC([H])(C([H])=O)N([H])C([H])([H])C([H])([H])[H] | 0.160341 | 0.215289 | 0.001154 | 0.000228 | 0.146794 | 0.183911 | 0.001182 | 0.001774 | 0.146794 | 0.183911 | 0.001182 | 0.001774 | 0.153443 | 0.203371 | 0.0012 | 0.0004 |
[H]C([H])([H])c1nn(C([H])([H])[H])c(=O)o1 | 0.231239 | 0.255699 | 0.177891 | 0.00372 | 0.22745 | 0.253582 | 0.17747 | 0.002387 | 0.22745 | 0.253582 | 0.17747 | 0.002387 | 0.231558 | 0.258811 | 0.1876 | 0.0048 |
[H]c1nnn(C(=O)C([H])([H])[H])n1 | 0.174057 | 0.206012 | 0.002596 | 0.003332 | 0.16333 | 0.1884 | 0.002528 | 0.002764 | 0.16333 | 0.1884 | 0.002528 | 0.002764 | 0.171509 | 0.199203 | 0.0023 | 0.0036 |
[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])C12OC2([H])[H] | 0.272138 | 0.279296 | 0.01563 | 0.005803 | 0.275434 | 0.280868 | 0.004395 | 0.017306 | 0.275434 | 0.280868 | 0.004395 | 0.017306 | 0.27842 | 0.285741 | 0.0155 | 0.0056 |
[H]C1([H])OC([H])([H])C12C([H])([H])C1([H])OC12[H] | 0.253835 | 0.276121 | 0.000221 | 0.020122 | 0.27113 | 0.287169 | 0.001294 | 0.011839 | 0.27113 | 0.287169 | 0.001294 | 0.011839 | 0.26103 | 0.285208 | 0.0005 | 0.0222 |
[H]OC([H])([H])C12OC([H])([H])C1([H])OC2([H])[H] | 0.246405 | 0.255811 | 0.008354 | 0.000725 | 0.25652 | 0.264137 | 0.00625 | 0.001792 | 0.25652 | 0.264137 | 0.00625 | 0.001792 | 0.255253 | 0.263052 | 0.0073 | 0.0007 |
[H]c1noc(=O)c([H])c1N([H])[H] | 0.158228 | 0.173239 | 0.001476 | 0.074622 | 0.152489 | 0.166724 | 0.001027 | 0.066086 | 0.152489 | 0.166724 | 0.001027 | 0.066086 | 0.167779 | 0.172707 | 0.0024 | 0.0864 |
[H]N([H])C(=O)OC1([H])C([H])([H])C1([H])[H] | 0.264821 | 0.282715 | 0.000718 | 0.013611 | 0.25959 | 0.295765 | 0.000352 | 0.067105 | 0.25959 | 0.295765 | 0.000352 | 0.067105 | 0.25819 | 0.279027 | 0.0004 | 0.014 |
[H]C#CC(=O)C(=O)C#N | 0.110077 | 0.162811 | 0.000034 | 0.000046 | 0.098691 | 0.145331 | 0.000071 | 0.000018 | 0.098691 | 0.145331 | 0.000071 | 0.000018 | 0.106264 | 0.15305 | 0 | 0 |
[H]OC1(C([H])([H])[H])C([H])([H])N2C([H])(C([H])([H])[H])C21[H] | 0.241902 | 0.264919 | 0.027413 | 0.014043 | 0.251093 | 0.278449 | 0.017008 | 0.01616 | 0.251093 | 0.278449 | 0.017008 | 0.01616 | 0.249741 | 0.269398 | 0.0222 | 0.0101 |
[H]C([H])([H])C([H])([H])C12OC([H])(C([H])([H])[H])C1([H])C2([H])[H] | 0.253791 | 0.26182 | 0.012297 | 0.010627 | 0.264756 | 0.277242 | 0.012847 | 0.006039 | 0.264756 | 0.277242 | 0.012847 | 0.006039 | 0.262276 | 0.274683 | 0.0121 | 0.0096 |
[H]OC12C([H])([H])C([H])([H])C1([H])C2([H])C([H])=O | 0.157828 | 0.245581 | 0.000127 | 0.210192 | 0.15177 | 0.231468 | 0.000201 | 0.16049 | 0.15177 | 0.231468 | 0.000201 | 0.16049 | 0.153487 | 0.241579 | 0.0001 | 0.1803 |
[H]C([H])([H])C12C([H])([H])C([H])([H])OC([H])([H])C1([H])C2([H])[H] | 0.273204 | 0.291312 | 0.014007 | 0.035461 | 0.281825 | 0.298738 | 0.005152 | 0.024034 | 0.281825 | 0.298738 | 0.005152 | 0.024034 | 0.28039 | 0.293392 | 0.0105 | 0.0118 |
[H]c1nc(N([H])[H])c([H])c([H])c1C([H])([H])[H] | 0.169267 | 0.192988 | 0.066192 | 0.003705 | 0.174061 | 0.189295 | 0.064433 | 0.003909 | 0.174061 | 0.189295 | 0.064433 | 0.003909 | 0.174129 | 0.196936 | 0.0758 | 0.0037 |
[H]C12OC1([H])C1([H])C([H])([H])C1([H])C2=O | 0.149725 | 0.219585 | 0.000137 | 0.005141 | 0.143534 | 0.208338 | 0.000118 | 0.00196 | 0.143534 | 0.208338 | 0.000118 | 0.00196 | 0.147508 | 0.219706 | 0.0001 | 0.0042 |
[H]C#CC1(OC([H])=N[H])C([H])([H])C1([H])[H] | 0.235993 | 0.245052 | 0.001577 | 0.000893 | 0.223411 | 0.227544 | 0.000888 | 0.000594 | 0.223411 | 0.227544 | 0.000888 | 0.000594 | 0.220353 | 0.22832 | 0.0005 | 0.0008 |
[H]N=C1OC([H])([H])C1([H])C([H])([H])[H] | 0.254295 | 0.275599 | 0.010203 | 0.129816 | 0.245622 | 0.280983 | 0.0104 | 0.093644 | 0.245622 | 0.280983 | 0.0104 | 0.093644 | 0.246518 | 0.278016 | 0.0079 | 0.1287 |
[H]C#CC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])O[H] | 0.265436 | 0.270052 | 0.001341 | 0.000333 | 0.249112 | 0.259608 | 0.000177 | 0.003955 | 0.249112 | 0.259608 | 0.000177 | 0.003955 | 0.242332 | 0.251343 | 0.0002 | 0.0034 |
[H]C#Cc1nnn(C([H])([H])[H])n1 | 0.227471 | 0.23985 | 0.153733 | 0.198449 | 0.20697 | 0.214269 | 0.001508 | 0.21958 | 0.20697 | 0.214269 | 0.001508 | 0.21958 | 0.213738 | 0.214844 | 0.0003 | 0.2398 |
[H]OC1([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C12C([H])([H])[H] | 0.253647 | 0.275364 | 0.001987 | 0.018299 | 0.266005 | 0.283254 | 0.002454 | 0.014494 | 0.266005 | 0.283254 | 0.002454 | 0.014494 | 0.254864 | 0.275344 | 0.0009 | 0.0116 |
[H]N([H])C(=O)C1(C([H])([H])[H])OC1([H])C([H])([H])[H] | 0.20772 | 0.265592 | 0.000415 | 0.026105 | 0.204579 | 0.274515 | 0.001229 | 0.015975 | 0.204579 | 0.274515 | 0.001229 | 0.015975 | 0.20609 | 0.276348 | 0.0006 | 0.0588 |
[H]OC12C([H])([H])C3([H])OC([H])(C1([H])[H])C32[H] | 0.250695 | 0.258654 | 0.009811 | 0.012342 | 0.265666 | 0.274324 | 0.009365 | 0.005109 | 0.265666 | 0.274324 | 0.009365 | 0.005109 | 0.260016 | 0.263996 | 0.009 | 0.0061 |
[H]c1nn2c(c1[H])C([H])([H])C([H])([H])C2([H])[H] | 0.236791 | 0.259174 | 0.055654 | 0.056894 | 0.24528 | 0.253974 | 0.059782 | 0.062249 | 0.24528 | 0.253974 | 0.059782 | 0.062249 | 0.242439 | 0.248583 | 0.0824 | 0.0761 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H] | 0.256445 | 0.283701 | 0.00184 | 0.039985 | 0.268538 | 0.296015 | 0.001099 | 0.026655 | 0.268538 | 0.296015 | 0.001099 | 0.026655 | 0.269986 | 0.297181 | 0.0007 | 0.0374 |
[H]C(=O)C([H])=O | 0.108089 | 0.167426 | 0.000237 | 0 | 0.094007 | 0.154737 | 0.000068 | 0 | 0.094007 | 0.154737 | 0.000068 | 0 | 0.101097 | 0.159261 | 0.0002 | 0 |
[H]C([H])([H])C1=NC2([H])C([H])([H])C([H])(O1)C2([H])[H] | 0.219715 | 0.243319 | 0.001072 | 0.049975 | 0.212351 | 0.24763 | 0.000789 | 0.068388 | 0.212351 | 0.24763 | 0.000789 | 0.068388 | 0.216806 | 0.245519 | 0.0009 | 0.0704 |
[H]N=C1OC(=O)C([H])([H])C([H])([H])C1([H])[H] | 0.209558 | 0.240736 | 0.001905 | 0.009123 | 0.200785 | 0.230309 | 0.002304 | 0.006115 | 0.200785 | 0.230309 | 0.002304 | 0.006115 | 0.20476 | 0.234376 | 0.0016 | 0.0066 |
[H]C([H])([H])OC1([H])C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H] | 0.27511 | 0.29338 | 0.025626 | 0.012905 | 0.291576 | 0.309768 | 0.029791 | 0.006519 | 0.291576 | 0.309768 | 0.029791 | 0.006519 | 0.282507 | 0.301793 | 0.0258 | 0.0065 |
[H]Oc1nnc(O[H])c([H])c1[H] | 0.152153 | 0.166549 | 0.005159 | 0.058036 | 0.143777 | 0.169502 | 0.004691 | 0.061634 | 0.143777 | 0.169502 | 0.004691 | 0.061634 | 0.155115 | 0.171131 | 0.005 | 0.0679 |
[H]OC1([H])C2([H])C([H])([H])C2([H])C1(C([H])([H])[H])C([H])([H])[H] | 0.25256 | 0.285897 | 0.00239 | 0.014037 | 0.2656 | 0.292788 | 0.002733 | 0.006719 | 0.2656 | 0.292788 | 0.002733 | 0.006719 | 0.254177 | 0.286759 | 0.0021 | 0.0085 |
[H]C([H])(OC([H])([H])C([H])([H])[H])C(=O)C#N | 0.156677 | 0.215941 | 0.000249 | 0.032537 | 0.147308 | 0.173481 | 0.000162 | 0.022795 | 0.147308 | 0.173481 | 0.000162 | 0.022795 | 0.150834 | 0.202764 | 0.0002 | 0.0298 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])N1C([H])([H])C1([H])[H] | 0.266261 | 0.27131 | 0.049928 | 0.000433 | 0.250381 | 0.260656 | 0.000105 | 0.002552 | 0.250381 | 0.260656 | 0.000105 | 0.002552 | 0.243464 | 0.252585 | 0 | 0.0022 |
[H]C#Cc1c([H])c(O[H])c([H])n1[H] | 0.188134 | 0.208059 | 0.277773 | 0.00003 | 0.184595 | 0.192018 | 0.305682 | 0.00002 | 0.184595 | 0.192018 | 0.305682 | 0.00002 | 0.184004 | 0.194624 | 0.3457 | 0 |
[H]OC1([H])C2([H])N(C2([H])[H])C2([H])C([H])([H])C12[H] | 0.237381 | 0.259959 | 0.010187 | 0.01009 | 0.245153 | 0.268895 | 0.006702 | 0.006564 | 0.245153 | 0.268895 | 0.006702 | 0.006564 | 0.245493 | 0.26856 | 0.0087 | 0.0061 |
[H]OC([H])([H])C([H])(C([H])([H])C#N)C([H])([H])C([H])([H])[H] | 0.289725 | 0.302337 | 0.00438 | 0.013165 | 0.263411 | 0.27269 | 0.002009 | 0.00158 | 0.263411 | 0.27269 | 0.002009 | 0.00158 | 0.279534 | 0.286038 | 0.0001 | 0.006 |
[H]C(=O)C([H])(OC([H])([H])[H])C(=O)N([H])[H] | 0.158678 | 0.214825 | 0.000825 | 0.006996 | 0.151238 | 0.201303 | 0.001204 | 0.015255 | 0.151238 | 0.201303 | 0.001204 | 0.015255 | 0.153616 | 0.21104 | 0.0005 | 0.0066 |
[H]Oc1c(O[H])n([H])c(=O)n1[H] | 0.177477 | 0.218887 | 0.010523 | 0.018424 | 0.182228 | 0.222978 | 0.017152 | 0.009227 | 0.182228 | 0.222978 | 0.017152 | 0.009227 | 0.170572 | 0.214829 | 0.0098 | 0.0048 |
[H]C1([H])OC([H])([H])C1([H])OC1([H])C([H])([H])C1([H])[H] | 0.258277 | 0.270628 | 0.000386 | 0.01916 | 0.272907 | 0.277444 | 0.009737 | 0.012276 | 0.272907 | 0.277444 | 0.009737 | 0.012276 | 0.263794 | 0.275036 | 0.0009 | 0.0168 |
[H]OC1([H])C([H])([H])C12N1C([H])([H])C1([H])C2([H])[H] | 0.258954 | 0.268357 | 0.015652 | 0.001872 | 0.266486 | 0.281041 | 0.024274 | 0.002588 | 0.266486 | 0.281041 | 0.024274 | 0.002588 | 0.26214 | 0.270357 | 0.0083 | 0.0106 |
[H]c1nc(N([H])[H])c([H])n([H])c1=O | 0.127598 | 0.141683 | 0.090723 | 0.000796 | 0.129504 | 0.137799 | 0.076974 | 0.000928 | 0.129504 | 0.137799 | 0.076974 | 0.000928 | 0.131794 | 0.148074 | 0.0881 | 0.0012 |
[H]OC([H])(C([H])([H])OC([H])([H])[H])C1([H])N([H])C1([H])[H] | 0.278023 | 0.280006 | 0.011842 | 0.021625 | 0.276562 | 0.29177 | 0.003479 | 0.019503 | 0.276562 | 0.29177 | 0.003479 | 0.019503 | 0.274742 | 0.283606 | 0.009 | 0.0178 |
[H]OC([H])([H])C12C(=O)N([H])C1([H])C2([H])[H] | 0.204767 | 0.236953 | 0.00492 | 0.027631 | 0.200217 | 0.236775 | 0.002406 | 0.004916 | 0.200217 | 0.236775 | 0.002406 | 0.004916 | 0.201133 | 0.23876 | 0.0025 | 0.0082 |
[H]C1=C2C([H])([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C1([H])[H] | 0.244405 | 0.261846 | 0.194684 | 0.015497 | 0.236114 | 0.267879 | 0.202071 | 0.022459 | 0.236114 | 0.267879 | 0.202071 | 0.022459 | 0.233549 | 0.258432 | 0.2091 | 0.0155 |
[H]C([H])([H])C1([H])C2([H])OC([H])([H])C21C#N | 0.244762 | 0.259823 | 0.038018 | 0.017997 | 0.242446 | 0.245233 | 0.021377 | 0.015935 | 0.242446 | 0.245233 | 0.021377 | 0.015935 | 0.242487 | 0.250432 | 0.0164 | 0.0228 |
[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])=O | 0.160444 | 0.214592 | 0.000524 | 0.001132 | 0.154585 | 0.208286 | 0.000624 | 0.001708 | 0.154585 | 0.208286 | 0.000624 | 0.001708 | 0.155244 | 0.209177 | 0.0004 | 0.0013 |
[H]C1([H])OC([H])(C2([H])OC([H])([H])C2([H])[H])C1([H])[H] | 0.260982 | 0.261786 | 0.007348 | 0.004231 | 0.274183 | 0.275852 | 0.016215 | 0.002856 | 0.274183 | 0.275852 | 0.016215 | 0.002856 | 0.268193 | 0.269711 | 0.0052 | 0.0024 |
[H]OC([H])([H])C#CC1([H])N(C([H])([H])[H])C1([H])[H] | 0.236532 | 0.244285 | 0.139929 | 0.049445 | 0.216328 | 0.227307 | 0.071953 | 0.051812 | 0.216328 | 0.227307 | 0.071953 | 0.051812 | 0.219904 | 0.230157 | 0.0379 | 0.0521 |
[H]N=C1OC(C([H])([H])[H])(C([H])([H])[H])C1([H])O[H] | 0.247454 | 0.266678 | 0.008023 | 0.152467 | 0.23852 | 0.258205 | 0.008017 | 0.013998 | 0.23852 | 0.258205 | 0.008017 | 0.013998 | 0.240635 | 0.267212 | 0.006 | 0.058 |
[H]N=C([H])Oc1nn([H])nc1[H] | 0.216708 | 0.232963 | 0.127523 | 0.002937 | 0.21982 | 0.221225 | 0.143613 | 0.002683 | 0.21982 | 0.221225 | 0.143613 | 0.002683 | 0.221385 | 0.224682 | 0.1633 | 0.0032 |
Subsets and Splits