crystal_id int64 | Zeolite string | SMILES string | InchiKey string | Ligand formula string | Loading int64 | SCScore float64 | Volume (Angstrom3) float64 | Axis 1 (Angstrom) float64 | Axis 2 (Angstrom) float64 | In literature? int64 | lattice list | nxyz list | Binding (SiO2) float64 | Binding (OSDA) float64 | Directivity (SiO2) float64 | Competition (SiO2) float64 | Competition (OSDA) float64 | Templating float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
139,093,145 | AEI | CC[N+]1(CC)CCC[C@H]2CCCC[C@@H]2C1 | HCJCTWMEMBAMOF-ZIAGYGMSNA-N | C14H28N+ | 2 | 2.64731 | 239.216 | 9.787458 | 5.784003 | 0 | [
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14,
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],
[
14,
8.5040351777,
... | -3.276391 | -78.633378 | 14.832438 | 8.858361 | 138.019174 | 23.125035 |
139,100,664 | AEI | C[N+](C)(C)C1CCCCC1 | HCKMSHYCAFVSGW-UHFFFAOYNA-N | C9H20N+ | 4 | 1.001526 | 167.44 | 7.238182 | 4.339458 | 0 | [
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[
14,
1.3996286849,
... | -11.193773 | -134.325281 | 6.915055 | 6.229415 | 47.084124 | 19.128638 |
139,320,681 | AEI | CC1(C)[C@H]2CC[C@]1(C)[C@H]([N+](C)(C)C)C2 | HEJVKSJBFVLVBD-DMDPSCGWNA-N | C13H26N+ | 4 | 1.703359 | 223.216 | 7.947916 | 5.335281 | 0 | [
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],
[
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... | -11.253776 | -135.045308 | 6.855053 | 2.775269 | 74.65582 | 18.689917 |
150,326,084 | AEI | CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([N+](C)(C)C)C2 | HEJVKSJBFVLVBD-MDZLAQPJNA-N | C13H26N+ | 4 | 1.710315 | 223.648 | 7.955176 | 5.232903 | 0 | [
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],
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],
[
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0.9159862968,
... | -11.593302 | -139.11962 | 6.515527 | 3.518648 | 75.746714 | 18.751058 |
137,362,622 | AEI | C[C@H]1C[C@@H](C)C[N+](C)(C)C1 | HGACHMQVWWZPCX-DTORHVGONA-N | C9H20N+ | 4 | 2.405592 | 166.816 | 6.842885 | 5.790008 | 1 | [
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[
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],
[
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],
[
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6.9983322287,
1.81490... | -13.375532 | -160.506389 | 4.733296 | 1.295268 | 14.499684 | 17.131888 |
137,323,301 | AEI | C[C@@H]1C[C@@H](C)C[N+](C)(C)C1 | HGACHMQVWWZPCX-RKDXNWHRNA-N | C9H20N+ | 4 | 2.009842 | 167.008 | 6.708708 | 5.588557 | 1 | [
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] | [
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[
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[
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... | -13.745082 | -164.94098 | 4.363747 | 2.349587 | 8.189211 | 17.167791 |
138,609,869 | AEI | Cc1n(C)cc[n+]1Cc1ccccc1 | HGIKIBHZIYNEKO-UHFFFAOYNA-N | C12H15N2+ | 4 | null | 189.44 | 8.721578 | 5.29752 | 0 | [
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[
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],
[
14,
5.4807122189,
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],
[
14,
1.6238566109,
6.56... | -13.81887 | -165.826439 | 4.289959 | 2.266165 | 40.852771 | 17.345838 |
139,214,766 | AEI | C[N+]1(C)C[C@@H]2[C@H](C1)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C[N+](C)(C)C[C@H]3[C@H]12 | HKIFRTAWHLMSTR-DMJPPCBSNA-N | C18H30N2+2 | 1 | 2.416009 | 288.088 | 10.059459 | 7.383591 | 0 | [
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0
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[
0,
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[
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] | [
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14,
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[
14,
8.3130863285,
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],
[
14,
12.1601340785,
8.2883155354,
8.240505992
],
[
14,
5.4668188807,
1.7331033571,
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],
[
14,
1.5909157361,
7.025... | -0.237593 | -11.404448 | 17.871236 | 10.184416 | 236.186148 | 24.645707 |
139,065,074 | AEI | C[N+]1(C)C[C@@H]2[C@@H](C1)[C@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C[N+](C)(C)C[C@H]21 | HKIFRTAWHLMSTR-IARIJPAGNA-N | C18H30N2+2 | 1 | 2.542917 | 287.688 | 9.39798 | 7.436519 | 0 | [
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0
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[
0,
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[
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] | [
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],
[
14,
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],
[
14,
5.456212866,
11.6282974659,
16.0531999702
],
[
14,
12.4842804034,
5.2595823743,
16.0600816159
],
[
14,
8.4012623539... | -0.139472 | -6.694648 | 17.969357 | 12.493964 | 242.661722 | 24.981478 |
138,987,524 | AEI | C[N+]1(C)C[C@@H]2[C@H](C1)[C@H]1C=C[C@@H]2[C@@H]2[C@H]1[C@@H]1C[N+](C)(C)C[C@@H]12 | HKIFRTAWHLMSTR-KRMKXASQNA-N | C18H30N2+2 | 1 | 2.565508 | 287.496 | 8.926662 | 7.397113 | 0 | [
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[
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[
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],
[
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],
[
14,
12.2091327842,
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],
[
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8.4069306194,
... | -0.997509 | -47.880448 | 17.11132 | 11.030884 | 192.930825 | 24.109872 |
138,607,256 | AEI | C[N+]1(C)C[C@H]2[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[N+](C)(C)C[C@H]45)[C@H]3[C@H]2C1 | HKIFRTAWHLMSTR-UMCWYOLSNA-N | C18H30N2+2 | 1 | 2.321919 | 288.16 | 9.544494 | 7.192038 | 0 | [
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[
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] | [
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],
[
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[
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[
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7.12... | -0.577202 | -27.705673 | 17.531627 | 11.319655 | 213.63851 | 24.622041 |
139,095,363 | AEI | C1CC23CCC[N+]2(C1)CCC3 | HKNFEDWZNQUTOB-UHFFFAOYNA-N | C10H18N+ | 4 | 2.123042 | 163.368 | 5.708914 | 5.450604 | 0 | [
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] | [
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[
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1.289... | -14.625159 | -175.501903 | 3.48367 | 0.987393 | 15.589243 | 16.272243 |
140,860,384 | AEI | C[C@H]1CCC[N@@+]12CCCC(C)(C)C2 | HMUPHBSEYMDRSS-AAEUAGOBNA-N | C12H24N+ | 4 | 3.062711 | 206.376 | 7.952013 | 5.128852 | 0 | [
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[
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1.4047964114,
... | -12.010073 | -144.120874 | 6.098756 | 2.744495 | 61.096768 | 18.683125 |
141,136,743 | AEI | C[C@@H]1CCC[N@+]12CCCC(C)(C)C2 | HMUPHBSEYMDRSS-DGCLKSJQNA-N | C12H24N+ | 4 | 2.339891 | 206.496 | 7.954778 | 5.116533 | 0 | [
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[
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[
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... | -12.103364 | -145.240372 | 6.005465 | 2.697547 | 55.564412 | 18.47273 |
141,768,727 | AEI | C[C@H]1CCC[N@+]12CCCC(C)(C)C2 | HMUPHBSEYMDRSS-WCQYABFANA-N | C12H24N+ | 4 | 2.765054 | 206.424 | 7.787411 | 4.854922 | 0 | [
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[
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12.1537082405,
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[
14,
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... | -13.481226 | -161.774711 | 4.627603 | 3.093073 | 43.287094 | 17.721698 |
140,863,746 | AEI | C[C@@H]1CCC[N@@+]12CCCC(C)(C)C2 | HMUPHBSEYMDRSS-YPMHNXCENA-N | C12H24N+ | 4 | 2.328969 | 206.624 | 7.777553 | 4.856909 | 0 | [
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],
[
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7.2879... | -14.015383 | -168.184601 | 4.093445 | 0.413148 | 33.472628 | 17.212915 |
139,182,732 | AEI | CC1CCC[N@@+]12CCCC(C)(C)C2 | HMUPHBSEYMDRSS-YUZLPWPTNA-N | C12H24N+ | 4 | 2.527306 | 206.568 | 7.95222 | 5.041732 | 0 | [
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[
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[
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],
[
14,
8.348543426200001,
... | -12.488548 | -149.862574 | 5.620281 | 1.807685 | 58.432108 | 18.001496 |
139,079,322 | AEI | CC[N+]1(C)C2CCCC1CCC2 | HMWNEWKGAFOKQH-UHFFFAOYNA-N | C11H22N+ | 4 | 2.086391 | 188.904 | 6.840243 | 5.603961 | 0 | [
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[
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],
[
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1.16... | -15.795339 | -189.544074 | 2.313489 | 0.682917 | 12.795148 | 15.681469 |
138,579,330 | AEI | CC[N@+]1(C)[C@H]2CCC[C@@H]1CCC2 | HMWNEWKGAFOKQH-ZSBIGDGJNA-N | C11H22N+ | 4 | 1.652483 | 188.824 | 6.840222 | 5.603894 | 0 | [
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... | -14.309398 | -171.712777 | 3.799431 | 0 | 30.050953 | 16.534106 |
138,236,331 | AEI | C1CC[N+]2(CC1)CCCCC2 | HOTNVZSJGHTWIU-UHFFFAOYNA-N | C10H20N+ | 4 | 1.323011 | 172.8 | 7.47725 | 4.054293 | 0 | [
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[
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6.746899332... | -14.183682 | -170.204187 | 3.925147 | 0.85762 | 16.125772 | 16.622354 |
139,594,854 | AEI | CCNCC | HPNMFZURTQLUMO-UHFFFAOYNA-N | C4H11N | 5 | 1.082016 | 91.104 | 6.692582 | 2.429795 | 0 | [
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[
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4.... | -9.583389 | -92.000536 | 8.52544 | 8.120816 | 24.192559 | 19.991602 |
139,621,625 | AEI | CCCCN | HQABUPZFAYXKJW-UHFFFAOYNA-N | C4H11N | 3 | 1.282441 | 90.8 | 6.676878 | 2.528606 | 0 | [
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[
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1.9170831... | -6.163627 | -98.618035 | 11.945202 | 13.389932 | 31.44689 | 22.01844 |
137,323,327 | AEI | CC(C)CNCCCNCC(C)C | HRLKCXZXHDMWKX-UHFFFAOYNA-N | C11H26N2 | 2 | 2.331118 | 221.032 | 14.130425 | 3.582504 | 0 | [
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0.12090318200000001... | -7.006661 | -168.159874 | 11.102167 | 4.750929 | 72.978401 | 20.076974 |
138,883,805 | AEI | C1CCC[N+]2(CC1)CCCCC2 | HRRGWUPDHSNXDY-UHFFFAOYNA-N | C11H22N+ | 4 | 1.323011 | 189.216 | 8.137004 | 5.028336 | 0 | [
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1.386235885700000... | -11.332144 | -135.985726 | 6.776685 | 3.946481 | 66.983611 | 18.868715 |
139,178,880 | AEI | CC[N+]1(C2CCCCCCC2)CCCC1 | HSGQWNPZWDRTMG-UHFFFAOYNA-N | C14H28N+ | 3 | 2.265715 | 240.04 | 8.411826 | 6.426774 | 0 | [
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7.331... | -7.902752 | -126.444026 | 10.206077 | 5.627675 | 105.771166 | 20.66506 |
137,363,986 | AEI | C1CN(N2CCNCC2)CCN1 | HSXGVUKUWYPECQ-UHFFFAOYNA-N | C8H18N4 | 3 | 1.244101 | 174.568 | 9.033428 | 4.099951 | 0 | [
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1.807809... | -9.417629 | -150.682061 | 8.6912 | 4.026409 | 52.007323 | 19.470349 |
138,940,737 | AEI | CCCCCCCC[N+](C)(C)C | HTKPDYSCAPSXIR-UHFFFAOYNA-N | C11H26N+ | 2 | 1.000041 | 211.824 | 13.129902 | 3.488038 | 0 | [
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1.294... | -6.412185 | -153.89244 | 11.696644 | 5.882253 | 71.634532 | 20.525478 |
138,561,747 | AEI | CC[N+]1(CC)C[C@H](C)C[C@@H](C)C1 | HURFPPGERZMNDA-GHMZBOCLNA-N | C11H24N+ | 4 | 2.069395 | 200.52 | 6.527747 | 6.243917 | 0 | [
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7.3... | -13.543335 | -162.520015 | 4.565494 | 0 | 25.648904 | 17.089256 |
138,448,928 | AEI | CC[N+]1(CC)C[C@@H](C)C[C@@H](C)C1 | HURFPPGERZMNDA-PHIMTYICNA-N | C11H24N+ | 4 | 2.267051 | 200.624 | 7.084848 | 6.515657 | 0 | [
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4.... | -14.421735 | -173.060824 | 3.687094 | 0 | 19.992355 | 16.424748 |
139,165,500 | AEI | CC[N+]1(CC)C[C@@H](C)C[C@H](C)C1 | HURFPPGERZMNDA-QWRGUYRKNA-N | C11H24N+ | 4 | 2.371172 | 200.528 | 6.527804 | 6.243969 | 0 | [
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... | -12.019661 | -144.235929 | 6.089168 | 1.258574 | 42.032724 | 18.019139 |
139,162,526 | AEI | CC(C)C[N+]1(C)CCCC1 | HUYYTFZHLKVFRO-UHFFFAOYNA-N | C9H20N+ | 4 | 1.810623 | 167.416 | 7.801056 | 4.247112 | 0 | [
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... | -12.629758 | -151.557099 | 5.479071 | 2.083506 | 31.743424 | 17.85919 |
139,117,386 | AEI | Cn1cc[n+](C)c1 | HVVRUQBMAZRKPJ-UHFFFAOYNA-N | C5H9N2+ | 4 | null | 100.8 | 5.946694 | 3.978027 | 0 | [
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7.27... | -8.964868 | -107.578417 | 9.143961 | 10.913015 | 27.970336 | 20.37046 |
139,609,471 | AEI | CC[C@H](N)CCCN | HYQBVSXBLGKEDT-LURJTMIENA-N | C6H16N2 | 4 | 2.622486 | 137.04 | 7.259105 | 3.611817 | 0 | [
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1.7... | -11.795384 | -141.54461 | 6.313445 | 6.729928 | 27.937983 | 18.667134 |
137,357,850 | AEI | CC[C@@H](N)CCCN | HYQBVSXBLGKEDT-ZCFIWIBFNA-N | C6H16N2 | 4 | 2.666262 | 136.888 | 7.259329 | 4.079669 | 0 | [
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1.992... | -13.170971 | -158.051655 | 4.937858 | 5.473103 | 20.418768 | 17.730511 |
139,155,203 | AEI | C[C@@H]1CCC[N+]12CCC1(CC2)OCCO1 | HZQBRFXROXYXKG-LLVKDONJNA-N | C12H22NO2+ | 2 | 2.010251 | 214.312 | 9.50436 | 4.99733 | 0 | [
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138,807,988 | AEI | C[C@H]1CCC[N+]12CCC1(CC2)OCCO1 | HZQBRFXROXYXKG-NSHDSACANA-N | C12H22NO2+ | 1 | 2.037596 | 214.256 | 9.504469 | 4.997336 | 0 | [
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139,187,632 | AEI | CCCC[N+]1(C)CCCCCC1 | IAJAXMLFMGGDTG-UHFFFAOYNA-N | C11H24N+ | 4 | 1.3121 | 200.336 | 9.452386 | 4.804215 | 0 | [
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137,445,913 | AEI | C[C@@H]1CNC[C@H](C)C1 | IDWRJRPUIXRFRX-KNVOCYPGNA-N | C7H15N | 4 | 2.699853 | 130.4 | 6.837401 | 4.861529 | 0 | [
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137,501,628 | AEI | C[C@@H]1C[NH2+]C[C@@H](C)C1 | IDWRJRPUIXRFRX-OIIMYLKTNA-O | C7H16N+ | 4 | 2.497319 | 132.816 | 6.199535 | 4.897449 | 1 | [
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1.0... | -13.085603 | -157.027231 | 5.023226 | 1.85892 | 12.86486 | 17.603585 |
137,352,083 | AEI | C[C@@H]1C[NH2+]C[C@H](C)C1 | IDWRJRPUIXRFRX-PCYVUJKINA-O | C7H16N+ | 4 | 2.144663 | 132.616 | 6.850313 | 4.80582 | 1 | [
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137,326,321 | AEI | C[C@H]1CNC[C@H](C)C1 | IDWRJRPUIXRFRX-RNFRBKRXNA-N | C7H15N | 4 | 2.439926 | 130.344 | 6.219107 | 4.843992 | 0 | [
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137,334,411 | AEI | CCC[C@@H](C)N | IGEIPFLJVCPEKU-RXMQYKEDNA-N | C5H13N | 3 | 2.347873 | 107.352 | 6.810895 | 3.782726 | 0 | [
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4.8... | -7.305314 | -116.885017 | 10.803515 | 9.749901 | 26.313652 | 21.06444 |
137,320,352 | AEI | CCC[C@H](C)N | IGEIPFLJVCPEKU-YFKPBYRVNA-N | C5H13N | 3 | 1.985036 | 107.736 | 6.836905 | 3.779913 | 0 | [
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7... | -7.377324 | -118.037188 | 10.731505 | 11.87162 | 22.037736 | 21.079506 |
139,181,508 | AEI | CC[N+]1(CC)CCCC(C)(C)C1 | IGTGDQUMHRHPHY-UHFFFAOYNA-N | C11H24N+ | 4 | 2.160474 | 200.424 | 7.306636 | 5.12702 | 0 | [
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137,336,551 | AEI | C1CN2CCN1CC2 | IMNIMPAHZVJRPE-UHFFFAOYNA-N | C6H12N2 | 4 | 1.253507 | 116.248 | 4.408617 | 4.170345 | 0 | [
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7.9504... | -10.14281 | -121.713715 | 7.966019 | 6.239835 | 29.000684 | 19.219748 |
137,361,758 | AEI | NCCN1CCNCC1 | IMUDHTPIFIBORV-UHFFFAOYNA-N | C6H15N3 | 4 | 2.182975 | 138.968 | 7.181262 | 4.185987 | 0 | [
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5.12809... | -13.258823 | -159.105875 | 4.850006 | 6.029884 | 7.915551 | 17.801359 |
139,118,468 | AEI | C[C@H]1C[C@@H](C)C[N+]2(CCC[C@H]2C)C1 | IQJLOSSCAGCHAM-DAAZQVBGNA-N | C12H24N+ | 4 | 2.593168 | 206.456 | 7.627643 | 6.732598 | 0 | [
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1.218... | -10.831543 | -129.97851 | 7.277286 | 0.379315 | 72.02163 | 18.791397 |
139,145,329 | AEI | C[C@H]1C[C@@H](C)C[N+]2(CCC[C@@H]2C)C1 | IQJLOSSCAGCHAM-FXJUQPSGNA-N | C12H24N+ | 4 | 2.814066 | 206.664 | 7.618927 | 6.756189 | 0 | [
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139,079,809 | AEI | C[C@@H]1C[C@@H](C)C[N+]2(CCC[C@H]2C)C1 | IQJLOSSCAGCHAM-IJLUTSLNNA-N | C12H24N+ | 4 | 2.364469 | 206.776 | 7.345507 | 6.112857 | 0 | [
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1.592... | -13.362459 | -160.349507 | 4.74637 | 0 | 35.696701 | 17.196432 |
139,128,634 | AEI | C[C@H]1C[C@@H](C)C[N@@+]2(CCC[C@@H]2C)C1 | IQJLOSSCAGCHAM-QNWHQSFQNA-N | C12H24N+ | 4 | 3.058638 | 206.52 | 7.306245 | 6.797329 | 0 | [
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139,139,829 | AEI | C[C@H]1C[C@@H](C)C[N@+]2(CCC[C@@H]2C)C1 | IQJLOSSCAGCHAM-RNJOBUHINA-N | C12H24N+ | 4 | 2.983774 | 206.408 | 7.620057 | 6.751878 | 0 | [
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139,119,775 | AEI | C[C@H]1C[C@H](C)C[N+]2(CCC[C@H]2C)C1 | IQJLOSSCAGCHAM-SDDRHHMPNA-N | C12H24N+ | 4 | 2.721454 | 206.72 | 7.748741 | 5.964563 | 0 | [
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1.394001003600000... | -12.921917 | -155.063001 | 5.186912 | 0.186094 | 42.7041 | 17.545565 |
138,756,792 | AEI | C[C@H]1C[C@H](C)C[N+]2(CCC[C@@H]2C)C1 | IQJLOSSCAGCHAM-SRVKXCTJNA-N | C12H24N+ | 4 | 2.994592 | 206.648 | 7.347831 | 6.116689 | 0 | [
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1.23... | -12.540146 | -150.481753 | 5.568683 | 2.175515 | 48.877002 | 17.881295 |
139,159,968 | AEI | C[C@H]1CCC[N+]12C[C@H](C)C[C@@H](C)C2 | IQJLOSSCAGCHAM-UTUOFQBUNA-N | C12H24N+ | 4 | 2.714797 | 206.624 | 7.67948 | 5.026972 | 0 | [
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... | -13.223834 | -158.686003 | 4.884995 | 1.817067 | 37.937573 | 17.426132 |
139,053,555 | AEI | C[C@H]1C[C@@H](C)C[N@@+]2(CCC[C@H]2C)C1 | IQJLOSSCAGCHAM-XQHKEYJVNA-N | C12H24N+ | 4 | 2.649492 | 206.664 | 7.220959 | 6.801529 | 0 | [
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138,579,106 | AEI | C[C@H]1C[C@@H](C)C[N@+]2(CCC[C@H]2C)C1 | IQJLOSSCAGCHAM-YVECIDJPNA-N | C12H24N+ | 4 | 2.729826 | 206.536 | 7.732968 | 6.673598 | 0 | [
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139,174,751 | AEI | CCCCn1cc[n+](C)c1 | IQQRAVYLUAZUGX-UHFFFAOYNA-N | C8H15N2+ | 4 | null | 151.264 | 8.579115 | 4.698478 | 0 | [
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... | -12.716401 | -152.596813 | 5.392428 | 4.450338 | 18.896823 | 17.816163 |
139,348,640 | AEI | C[N+]1(C)C[C@]23CCCC[C@@]2(C1)[C@@H]1C=C[C@H]3C1 | IQTDIVGKMNCZNE-NMWPEEMBNA-N | C15H24N+ | 4 | 2.529402 | 230.104 | 6.474891 | 6.240891 | 0 | [
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139,393,553 | AEI | C[N+]1(C)C[C@]23CCCC[C@@]2(C1)[C@H]1C=C[C@@H]3C1 | IQTDIVGKMNCZNE-PYHGIMPFNA-N | C15H24N+ | 4 | 2.522097 | 229.952 | 7.28031 | 6.314397 | 0 | [
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1.225... | -12.418968 | -149.027612 | 5.689861 | 1.667571 | 68.751961 | 17.971009 |
139,137,201 | AEI | CC[n+]1ccn(C)c1C | IRGDPGYNHSIIJJ-UHFFFAOYNA-N | C7H13N2+ | 4 | null | 134.296 | 7.405932 | 4.834667 | 0 | [
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138,562,584 | AEI | C1CC[N+]2(CC1)CCC[C@@H]1CCCC[C@@H]12 | IUFXKOCVRBZVSQ-KBPBESRZNA-N | C14H26N+ | 4 | 1.915096 | 228.184 | 8.151828 | 6.125435 | 0 | [
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... | -10.668742 | -128.024903 | 7.440087 | 2.142368 | 93.968785 | 19.009863 |
139,110,740 | AEI | C1CC[N+]2(CC1)CCC[C@H]1CCCC[C@@H]12 | IUFXKOCVRBZVSQ-KGLIPLIRNA-N | C14H26N+ | 2 | 2.177091 | 227.968 | 9.180363 | 6.422059 | 0 | [
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139,101,297 | AEI | C1CC[N+]2(CC1)CCC[C@@H]1CCCC[C@H]12 | IUFXKOCVRBZVSQ-UONOGXRCNA-N | C14H26N+ | 2 | 1.916401 | 228.032 | 9.181436 | 6.439153 | 0 | [
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139,225,288 | AEI | C1CC[N+]2(CC1)CCC[C@H]1CCCC[C@H]12 | IUFXKOCVRBZVSQ-ZIAGYGMSNA-N | C14H26N+ | 4 | 2.060985 | 228.344 | 9.382096 | 5.108922 | 0 | [
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139,180,226 | AEI | c1c[n+](C2CCCC2)cn1C1CCCC1 | IYVOLOORQGEGRC-UHFFFAOYNA-N | C13H21N2+ | 2 | null | 213.696 | 9.321846 | 5.588765 | 0 | [
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137,361,509 | AEI | N[C@@H]1CCCN1 | IZBNHIWUATWXHK-BYPYZUCNNA-N | C4H10N2 | 4 | 1.820135 | 92.336 | 4.84338 | 4.030817 | 0 | [
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137,315,739 | AEI | N[C@H]1CCCN1 | IZBNHIWUATWXHK-SCSAIBSYNA-N | C4H10N2 | 3 | 2.09125 | 92.12 | 4.843431 | 4.030878 | 0 | [
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137,324,181 | AEI | CCCCCNCCCCC | JACMPVXHEARCBO-UHFFFAOYNA-N | C10H23N | 2 | 1.852773 | 191.464 | 14.248851 | 2.300784 | 0 | [
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13.5738917104,
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[
8,
6.6826108753,
1.71241... | -6.069252 | -145.662054 | 12.039577 | 10.191585 | 66.554784 | 21.260885 |
150,943,552 | AEI | N[C@@H]1C[C@H]2CC[C@@H]1C2 | JEPPYVOSGKWVSJ-RRKCRQDMNA-N | C7H13N | 4 | 2.33523 | 120.008 | 5.55397 | 3.90808 | 0 | [
[
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[
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[
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[
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[
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[
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0.0045822332,
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[
8,
6.8320410661,
... | -11.537537 | -138.450446 | 6.571292 | 5.740593 | 27.631872 | 18.613141 |
139,140,174 | AEI | CC(C)[N+]1(C)C[C@@H](C)C[C@@H](C)C1 | JFLLRCKFJNJNTA-FOSCPWQONA-N | C11H24N+ | 4 | 2.344389 | 200.424 | 6.84458 | 6.110799 | 0 | [
[
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[
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[
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14,
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[
14,
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[
14,
1.6423900805,
... | -13.483154 | -161.79785 | 4.625675 | -0.078969 | 19.131446 | 17.046384 |
139,155,207 | AEI | CC(C)[N@+]1(C)C[C@@H](C)C[C@@H](C)C1 | JFLLRCKFJNJNTA-GDNZZTSVNA-N | C11H24N+ | 4 | 2.394575 | 200.176 | 6.846758 | 6.138132 | 0 | [
[
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[
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[
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[
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[
14,
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[
14,
5.5407227818,
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[
14,
1.7461369260000001,
7... | -13.917695 | -167.012342 | 4.191134 | -0.228299 | 32.765723 | 16.744071 |
139,101,157 | AEI | CC(C)[N+]1(C)C[C@H](C)C[C@@H](C)C1 | JFLLRCKFJNJNTA-GHMZBOCLNA-N | C11H24N+ | 4 | 2.137788 | 200.656 | 7.562506 | 6.149511 | 0 | [
[
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[
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[
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[
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[
14,
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[
14,
12.4038153835,
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[
14,
8.3722716785,
... | -12.093912 | -145.126938 | 6.014917 | 0.213974 | 43.308206 | 18.022248 |
138,942,275 | AEI | CC(C)[N+]1(C)C[C@@H](C)C[C@H](C)C1 | JFLLRCKFJNJNTA-QWRGUYRKNA-N | C11H24N+ | 4 | 2.304878 | 200.472 | 7.561163 | 6.149285 | 0 | [
[
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[
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[
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[
14,
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[
14,
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[
14,
1.7866670... | -13.007016 | -156.084197 | 5.101812 | 0 | 32.587087 | 17.474916 |
138,620,403 | AEI | CC(C)[N@@+]1(C)C[C@@H](C)C[C@@H](C)C1 | JFLLRCKFJNJNTA-ZSBIGDGJNA-N | C11H24N+ | 4 | 2.377223 | 200.248 | 7.129536 | 6.82714 | 0 | [
[
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[
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[
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[
14,
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[
14,
12.3815887481,
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[
14,
8.4805233746,
... | -13.738666 | -164.863995 | 4.370163 | 0 | 38.548392 | 16.923388 |
150,759,927 | AEI | CC[N@@+]12CCCC[C@H]1C[C@@H]1C[C@H]2C[C@@H]2CCCCN21 | JGCHBCBYMFDTEQ-HTBDUDNFNA-N | C17H31N2+ | 1 | 3.627698 | 279.544 | 9.809121 | 6.160792 | 0 | [
[
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[
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[
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[
14,
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[
14,
12.1917221453,
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[
14,
5.684837418,
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[
14,
1.8666044784,
... | -1.004033 | -48.193595 | 17.104796 | 14.404089 | 192.540133 | 25.046771 |
139,031,836 | AEI | CC[N+]12CCCCC1C[C@@H]1C[C@H]2CC2CCCCN21 | JGCHBCBYMFDTEQ-IELPMIRDNA-N | C17H31N2+ | 1 | 3.960831 | 279.776 | 9.69472 | 6.238789 | 0 | [
[
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[
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[
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[
14,
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[
14,
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[
14,
12.2817785738,
5.4823327269,
16.0539301183
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[
14,
8.379915043... | -1.669632 | -80.142319 | 16.439197 | 10.258259 | 162.441835 | 23.739644 |
150,291,556 | AEI | CC[N@+]12CCCC[C@H]1C[C@@H]1C[C@H]2C[C@H]2CCCCN21 | JGCHBCBYMFDTEQ-ILYVXUQDNA-N | C17H31N2+ | 2 | 3.641961 | 279.824 | 9.435472 | 6.003013 | 0 | [
[
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[
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[
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[
14,
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[
14,
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8.4346643772,
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[
14,
5.6776134233,
2.0052275619,
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[
14,
1.6958259965,
7.475... | -4.151425 | -99.634189 | 13.957404 | 9.253616 | 137.446389 | 22.969592 |
150,542,108 | AEI | CC[N@+]12CCCC[C@H]1C[C@@H]1C[C@H]2C[C@@H]2CCCCN21 | JGCHBCBYMFDTEQ-KMOPNRPKNA-N | C17H31N2+ | 2 | 3.278783 | 279.392 | 9.660874 | 6.497733 | 0 | [
[
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[
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[
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[
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[
14,
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[
14,
5.4775060639,
1.8459578764,
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[
14,
12.0732296926,
8.2021640932,
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[
14,
8.2728267624,
1.3259... | -3.873913 | -92.973901 | 14.234916 | 10.660002 | 157.140027 | 23.263356 |
150,695,569 | AEI | CC[N@@+]12CCCC[C@@H]1C[C@@H]1C[C@H]2C[C@@H]2CCCCN21 | JGCHBCBYMFDTEQ-SEFVSHJNNA-N | C17H31N2+ | 1 | 3.485753 | 279.728 | 9.694676 | 6.238902 | 0 | [
[
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[
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[
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[
14,
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[
14,
12.2210780789,
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[
14,
5.3861509397,
2.0790948396,
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[
14,
1.7662667090000002,
... | -2.333024 | -111.985161 | 15.775805 | 14.116841 | 134.379584 | 23.902149 |
150,993,899 | AEI | CC[N@+]12CCCC[C@@H]1C[C@@H]1C[C@H]2C[C@H]2CCCCN21 | JGCHBCBYMFDTEQ-VDCDIQELNA-N | C17H31N2+ | 1 | 3.708741 | 279.416 | 9.397448 | 6.167187 | 0 | [
[
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[
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[
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[
14,
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[
14,
12.324919621,
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16.1366011346
],
[
14,
8.4631127357,... | -0.555485 | -26.663277 | 17.553344 | 14.157001 | 221.473205 | 25.333585 |
150,799,076 | AEI | CC[N@@+]12CCCC[C@@H]1C[C@@H]1C[C@H]2C[C@H]2CCCCN21 | JGCHBCBYMFDTEQ-VYIWNADRNA-N | C17H31N2+ | 2 | 3.638804 | 279.848 | 9.820641 | 6.186256 | 0 | [
[
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[
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[
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[
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[
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[
14,
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7.158... | -0.823598 | -19.766344 | 17.285231 | 14.331848 | 219.035102 | 25.208691 |
137,319,898 | AEI | CCN(C(C)C)C(C)C | JGFZNNIVVJXRND-UHFFFAOYNA-N | C8H19N | 4 | 1.282755 | 158.04 | 5.854688 | 5.713815 | 1 | [
[
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[
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[
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[
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[
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[
8,
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[
8,
6.872691236... | -13.434817 | -161.217809 | 4.674011 | 0.367167 | 2.850395 | 17.015035 |
138,759,252 | AEI | CCC[N+]1(C2CCCCCCC2)CCCC1 | JGRTVGPJMVDIRM-UHFFFAOYNA-N | C15H30N+ | 1 | 2.449928 | 256.8 | 8.036512 | 7.184008 | 0 | [
[
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[
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[
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[
14,
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[
14,
8.595660863... | -2.569945 | -123.357347 | 15.538884 | 8.816717 | 108.993568 | 22.884779 |
139,041,581 | AEI | CC1(C)C[C@@H]2C[C@](C)(C1)C[N+]21CCCCC1 | JGVZLMLCBHSLKB-UKRRQHHQNA-N | C15H28N+ | 1 | 2.517955 | 245.656 | 9.097949 | 6.462209 | 0 | [
[
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[
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[
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[
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[
14,
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[
14,
1.331000735,
... | -1.9187 | -92.097615 | 16.190129 | 11.663083 | 134.394719 | 23.605827 |
139,114,504 | AEI | CC1(C)C[C@H]2C[C@@](C)(C1)C[N+]21CCCCC1 | JGVZLMLCBHSLKB-ZFWWWQNUNA-N | C15H28N+ | 3 | 2.724061 | 245.256 | 9.046885 | 6.322193 | 0 | [
[
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[
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[
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[
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[
14,
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[
14,
1.6890078442,
... | -6.588842 | -105.421466 | 11.519987 | 5.574571 | 113.01351 | 21.118775 |
139,073,618 | AEI | CCC[N@+]1(C)CC[C@H]([N+]2(C)CCCC2)CC1 | JILFYGZKLXQPDM-GASCZTMLNA-N | C14H30N2+2 | 1 | 1.803688 | 256.664 | 10.432823 | 5.951889 | 0 | [
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[
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[
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[
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[
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[
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1.2579896873,
7.75... | -0.597865 | -28.697541 | 17.510963 | 13.681944 | 211.468907 | 24.968074 |
138,977,040 | AEI | CCC[N+]1(C)CCC([N+]2(C)CCCC2)CC1 | JILFYGZKLXQPDM-UHFFFAOYNA-N | C14H30N2+2 | 1 | 2.006931 | 256.632 | 11.63412 | 4.680684 | 0 | [
[
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[
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[
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[
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[
14,
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[
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1.350900540... | -2.203585 | -105.772064 | 15.905244 | 11.795682 | 148.734524 | 23.410635 |
139,109,375 | AEI | CC1(C)C[C@H]2C[C@@](C)(C1)C[N+]21CCCC1 | JIUHYIRIWWVTMZ-JSGCOSHPNA-N | C14H26N+ | 3 | 2.724867 | 229.56 | 8.726963 | 6.19802 | 0 | [
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[
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[
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[
14,
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[
14,
8.5000985064,
... | -5.608425 | -89.734804 | 12.500404 | 7.09407 | 121.680299 | 21.897752 |
138,942,025 | AEI | CC1(C)C[C@@H]2C[C@](C)(C1)C[N+]21CCCC1 | JIUHYIRIWWVTMZ-TZMCWYRMNA-N | C14H26N+ | 4 | 2.604991 | 229.52 | 8.534841 | 6.440298 | 0 | [
[
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[
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[
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[
14,
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[
14,
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... | -7.365323 | -88.383871 | 10.743506 | 5.612012 | 120.724863 | 21.066872 |
137,365,913 | AEI | CC(C)N | JJWLVOIRVHMVIS-UHFFFAOYNA-N | C3H9N | 4 | 1.208457 | 73.92 | 4.32078 | 3.571163 | 0 | [
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[
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[
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[
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[
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7.2982215549,
... | -6.892225 | -82.706704 | 11.216604 | 12.835728 | 27.603748 | 21.540017 |
137,323,338 | AEI | CCCCCCCCCCCC(N)N | JMLPVHXESHXUSV-UHFFFAOYNA-N | C12H28N2 | 2 | 2.091666 | 236.416 | 16.763209 | 3.236383 | 0 | [
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0.375212840... | -8.354959 | -200.519025 | 9.75387 | 2.801207 | 80.034828 | 18.821131 |
139,131,786 | AEI | C[N+]12CCN(CC1)CC2 | JNSNZDTWADRPFR-UHFFFAOYNA-N | C7H15N2+ | 4 | 1.342783 | 136.696 | 4.518967 | 3.997485 | 0 | [
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7.50... | -12.537888 | -150.454654 | 5.570941 | 5.200746 | 16.991987 | 17.967341 |
137,372,377 | AEI | C[C@@H]1CNCCN1 | JOMNTHCQHJPVAZ-RXMQYKEDNA-N | C5H12N2 | 4 | 2.118086 | 109.608 | 5.842319 | 4.257796 | 0 | [
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5.3... | -10.394694 | -124.736332 | 7.714135 | 7.667967 | 23.590457 | 19.345406 |
139,611,054 | AEI | C[C@H]1CNCCN1 | JOMNTHCQHJPVAZ-YFKPBYRVNA-N | C5H12N2 | 4 | 1.911383 | 109.76 | 5.841855 | 4.257066 | 0 | [
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138,823,194 | AEI | c1ccc2c(c1)C[N+]1(CCCCC1)C2 | JPYLJGUZJUJOLR-UHFFFAOYNA-N | C13H18N+ | 2 | null | 194.832 | 9.391681 | 4.818392 | 0 | [
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139,155,641 | AEI | C[C@H]1C[N@@+]2(C)CCN1C[C@@H]2C | JQQUXIDNUKATMZ-ATZCPNFKNA-N | C9H19N2+ | 4 | 2.346973 | 170.2 | 7.010154 | 5.337087 | 0 | [
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139,677,665 | AEI | C[C@@H]1C[N@@+]2(C)CCN1C[C@H]2C | JQQUXIDNUKATMZ-FXPVBKGRNA-N | C9H19N2+ | 4 | 3.428589 | 170.024 | 6.593289 | 5.459729 | 0 | [
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... | -15.778089 | -189.337072 | 2.33074 | -1.113378 | -4.724089 | 15.426302 |
138,825,843 | AEI | C[C@H]1C[N@@+]2(C)CCN1C[C@H]2C | JQQUXIDNUKATMZ-IQJOONFLNA-N | C9H19N2+ | 4 | 2.970496 | 170.376 | 6.558144 | 4.972432 | 0 | [
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139,173,907 | AEI | C[C@@H]1C[N@+]2(C)CCN1C[C@H]2C | JQQUXIDNUKATMZ-KKZNHRDANA-N | C9H19N2+ | 4 | 3.301879 | 170.568 | 7.010126 | 5.337109 | 0 | [
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139,656,325 | AEI | C[C@H]1C[N@+]2(C)CCN1C[C@H]2C | JQQUXIDNUKATMZ-NGZCFLSTNA-N | C9H19N2+ | 4 | 3.312334 | 170.072 | 6.498441 | 4.867051 | 0 | [
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... | -15.020869 | -180.250432 | 3.08796 | -0.139905 | 1.329037 | 15.929579 |
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