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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
139,126,898 | AEI | C[C@H]1CCC[C@@H](C)[N+]12CCC[C@H]2C | MWIQRNSGQAOEMQ-DAAZQVBGNA-N | C12H24N+ | 4 | 2.95335 | 206.416 | 7.257758 | 6.704809 | 0 | [
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... | -14.972476 | -179.669712 | 3.136353 | 0 | 30.048739 | 16.301871 |
139,094,152 | AEI | C[C@H]1CCC[C@@H](C)[N+]12CCC[C@@H]2C | MWIQRNSGQAOEMQ-FXJUQPSGNA-N | C12H24N+ | 4 | 2.822367 | 206.28 | 7.259412 | 6.707095 | 0 | [
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1.127... | -15.048451 | -180.581415 | 3.060378 | -0.1794 | 37.878586 | 16.180003 |
139,077,395 | AEI | C[C@@H]1CCC[C@@H](C)[N+]12CCC[C@H]2C | MWIQRNSGQAOEMQ-IJLUTSLNNA-N | C12H24N+ | 4 | 2.201942 | 205.176 | 7.140295 | 5.965241 | 0 | [
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1.672097744... | -15.774241 | -189.290896 | 2.334588 | 0 | 22.467302 | 15.820978 |
139,176,217 | AEI | C[C@H]1CCC[C@@H](C)[N@@+]12CCC[C@@H]2C | MWIQRNSGQAOEMQ-QNWHQSFQNA-N | C12H24N+ | 4 | 2.934852 | 206.04 | 7.25775 | 6.704828 | 0 | [
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... | -15.012899 | -180.154784 | 3.09593 | 0 | 28.681465 | 16.162813 |
139,144,569 | AEI | C[C@H]1CCC[C@@H](C)[N@+]12CCC[C@@H]2C | MWIQRNSGQAOEMQ-RNJOBUHINA-N | C12H24N+ | 4 | 3.469248 | 206.48 | 6.968909 | 5.149535 | 0 | [
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... | -14.531002 | -174.372023 | 3.577827 | -0.199634 | 33.507562 | 16.531777 |
139,115,929 | AEI | C[C@H]1CCC[C@H](C)[N+]12CCC[C@H]2C | MWIQRNSGQAOEMQ-SDDRHHMPNA-N | C12H24N+ | 4 | 2.822367 | 206.568 | 7.186196 | 5.738224 | 0 | [
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... | -16.296699 | -195.560392 | 1.81213 | -2.337564 | 15.984287 | 15.3708 |
139,187,786 | AEI | C[C@H]1CCC[C@H](C)[N+]12CCC[C@@H]2C | MWIQRNSGQAOEMQ-SRVKXCTJNA-N | C12H24N+ | 4 | 2.044632 | 206.208 | 7.155711 | 5.94707 | 0 | [
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[
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1.366... | -15.374349 | -184.492182 | 2.73448 | -0.72349 | 27.138784 | 16.027103 |
139,185,956 | AEI | C[C@H]1CCC[N+]12[C@H](C)CCC[C@H]2C | MWIQRNSGQAOEMQ-UTUOFQBUNA-N | C12H24N+ | 4 | 2.95335 | 206.688 | 7.177596 | 5.052675 | 0 | [
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[
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1.7831497529,
... | -14.001149 | -168.013783 | 4.10768 | 0 | 41.059616 | 16.827358 |
139,159,839 | AEI | C[C@H]1CCC[C@@H](C)[N@@+]12CCC[C@H]2C | MWIQRNSGQAOEMQ-XQHKEYJVNA-N | C12H24N+ | 4 | 2.852116 | 206.472 | 7.233459 | 6.662307 | 0 | [
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[
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... | -15.73135 | -188.776203 | 2.377479 | 0 | 24.047715 | 15.726502 |
137,371,300 | AEI | c1cc(-c2ccncc2)ccn1 | MWVTWFVJZLCBMC-UHFFFAOYNA-N | C10H8N2 | 5 | null | 146.68 | 7.108147 | 3.85629 | 0 | [
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... | -9.337705 | -89.641969 | 8.771124 | 5.698338 | 85.456214 | 20.492235 |
139,031,540 | AEI | CC(C)(C)n1cc[n+](C(C)(C)C)c1 | MXBZSBSKUMTJDH-UHFFFAOYNA-N | C11H21N2+ | 1 | null | 201.528 | 9.128073 | 4.415782 | 0 | [
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8.2316202307... | -2.258273 | -108.397086 | 15.850556 | 11.403065 | 92.792895 | 23.320714 |
139,621,754 | AEI | NCCCCCCN | NAQMVNRVTILPCV-UHFFFAOYNA-N | C6H16N2 | 4 | 1.516571 | 136.584 | 10.345904 | 2.40356 | 0 | [
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5.869... | -13.142202 | -157.706426 | 4.966627 | 5.528214 | 29.65766 | 17.75858 |
137,368,800 | AEI | C1COCCOCCOCCOCCOCCN1 | NBXKUSNBCPPKRA-UHFFFAOYNA-N | C12H25NO5 | 1 | 1.64151 | 259.872 | 9.891423 | 8.340365 | 0 | [
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11.653... | -2.926414 | -140.467882 | 15.182415 | 10.575756 | 86.066103 | 22.375749 |
137,329,608 | AEI | NC1CCCC1 | NISGSNTVMOOSJQ-UHFFFAOYNA-N | C5H11N | 4 | 1.383484 | 96.952 | 4.811129 | 4.234976 | 0 | [
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4.900... | -9.272066 | -111.264791 | 8.836763 | 11.338694 | 26.224606 | 20.291281 |
137,324,425 | AEI | CC(C)CNCC(C)C | NJBCRXCAPCODGX-UHFFFAOYNA-N | C8H19N | 4 | 1.383848 | 157.992 | 9.262077 | 3.863801 | 0 | [
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5.15... | -13.089849 | -157.078183 | 5.01898 | 2.16055 | 26.793532 | 17.568775 |
137,324,631 | AEI | CCn1cc[n+](C)c1 | NJMWOUFKYKNWDW-UHFFFAOYNA-N | C6H11N2+ | 4 | null | 117.616 | 7.321185 | 4.078295 | 1 | [
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... | -10.506527 | -126.078328 | 7.602302 | 9.05401 | 16.932739 | 19.353187 |
139,130,747 | AEI | C[N+]1(C)C[C@H]2CC[C@@H]1[C@H]1CC[C@@H]2O1 | NMKGZHREQMSRQP-CHWFTXMANA-N | C11H20NO+ | 4 | 2.498463 | 187.832 | 6.419957 | 5.738968 | 0 | [
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... | -16.653724 | -199.844687 | 1.455105 | 0 | 8.393097 | 15.433571 |
138,752,934 | AEI | C[N+]1(C)C[C@H]2CC[C@@H]1[C@@H]1CC[C@H]2O1 | NMKGZHREQMSRQP-DBIOUOCHNA-N | C11H20NO+ | 4 | 2.403422 | 187.816 | 7.040914 | 5.026364 | 0 | [
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7.185874... | -15.173989 | -182.087866 | 2.93484 | 1.387122 | 19.949069 | 16.479724 |
139,175,699 | AEI | C[N+]1(C)C[C@@H]2CC[C@H]1[C@@H]1CC[C@H]2O1 | NMKGZHREQMSRQP-MMWGEVLENA-N | C11H20NO+ | 4 | 2.924282 | 187.768 | 6.417936 | 5.72158 | 0 | [
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... | -14.29437 | -171.532443 | 3.814459 | 1.370309 | 36.474657 | 17.005956 |
139,137,945 | AEI | C[N+]1(C)C[C@@H]2CC[C@H]1[C@H]1CC[C@@H]2O1 | NMKGZHREQMSRQP-XWLWVQCSNA-N | C11H20NO+ | 4 | 2.779796 | 187.584 | 7.056041 | 5.057647 | 0 | [
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... | -15.626861 | -187.522329 | 2.481968 | 0.896427 | 10.757122 | 16.148735 |
138,448,167 | AEI | C[N+]1(C)CCCCC1 | NNCAWEWCFVZOGF-UHFFFAOYNA-N | C7H16N+ | 4 | 1.15948 | 133.584 | 5.839454 | 3.792672 | 0 | [
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... | -11.624149 | -139.489783 | 6.48468 | 5.437604 | 15.604587 | 18.555726 |
139,613,529 | AEI | C[C@H]1CCCCN1 | NNWUEBIEOFQMSS-LURJTMIENA-N | C6H13N | 4 | 2.033475 | 113.248 | 5.860772 | 4.272525 | 0 | [
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... | -10.145513 | -121.746158 | 7.963316 | 7.677804 | 26.844627 | 19.60367 |
137,329,403 | AEI | C[C@@H]1CCCCN1 | NNWUEBIEOFQMSS-ZCFIWIBFNA-N | C6H13N | 4 | 2.179708 | 113.32 | 5.860786 | 4.272427 | 0 | [
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[
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4.9... | -10.287294 | -123.447529 | 7.821535 | 8.127666 | 23.820319 | 19.459306 |
139,087,086 | AEI | CC(C)c1n(C)cc[n+]1C | NOROEQADYUDNFL-UHFFFAOYNA-N | C8H15N2+ | 4 | null | 151.176 | 6.018096 | 5.429549 | 0 | [
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... | -12.136212 | -145.63454 | 5.972617 | 0.868583 | 18.581725 | 17.720186 |
137,444,919 | AEI | C1CCNCC1 | NQRYJNQNLNOLGT-UHFFFAOYNA-N | C5H11N | 4 | 1.244112 | 96.68 | 4.863867 | 4.281298 | 0 | [
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... | -9.401153 | -112.813835 | 8.707676 | 8.826711 | 18.639764 | 20.113579 |
139,336,697 | AEI | C[N+]1(C)CCCCC[C@@H]2CCCC[C@H]21 | NRAGILIFAGVHHZ-CHWSQXEVNA-N | C13H26N+ | 4 | 1.751019 | 222.416 | 7.628088 | 6.638278 | 0 | [
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[
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... | -11.358236 | -136.29883 | 6.750593 | 1.630613 | 71.611156 | 18.59319 |
139,213,560 | AEI | C[N+]1(C)CCCCC[C@@H]2CCCC[C@@H]21 | NRAGILIFAGVHHZ-OLZOCXBDNA-N | C13H26N+ | 4 | 2.130951 | 222.424 | 7.77398 | 6.689892 | 0 | [
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[
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... | -9.912036 | -118.94443 | 8.196793 | 4.32281 | 98.312309 | 19.523829 |
139,206,440 | AEI | C[N+]1(C)CCCCC[C@H]2CCCC[C@H]21 | NRAGILIFAGVHHZ-QWHCGFSZNA-N | C13H26N+ | 4 | 1.803509 | 222.776 | 7.772717 | 6.69649 | 0 | [
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[
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... | -11.518305 | -138.219663 | 6.590524 | 1.529161 | 70.53979 | 18.616565 |
139,292,726 | AEI | C[N+]1(C)CCCCC[C@H]2CCCC[C@@H]21 | NRAGILIFAGVHHZ-STQMWFEENA-N | C13H26N+ | 4 | 1.671393 | 222.4 | 7.628731 | 6.623126 | 0 | [
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... | -11.333168 | -135.99802 | 6.775661 | 1.486028 | 69.148747 | 18.520918 |
137,362,620 | AEI | c1ccc(C[C@@H]2CNCCN2Cc2ccccc2)cc1 | NUGGDPZUASKXAU-GOSISDBHNA-N | C18H22N2 | 1 | null | 270.424 | 9.757356 | 8.69254 | 0 | [
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1.7982068... | -1.494988 | -71.759436 | 16.613841 | 10.858314 | 206.420396 | 24.037142 |
137,333,407 | AEI | c1ccc(C[C@H]2CNCCN2Cc2ccccc2)cc1 | NUGGDPZUASKXAU-SFHVURJKNA-N | C18H22N2 | 1 | null | 270.704 | 9.763348 | 8.686544 | 0 | [
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4.82209... | -3.534407 | -169.651541 | 14.574422 | 8.459071 | 93.827958 | 21.76317 |
139,151,343 | AEI | C1CC[N+]2(C1)CC1CCC(CC1)C2 | NVXIQPREVHCYAB-UHFFFAOYNA-N | C12H22N+ | 4 | 1.801964 | 195.192 | 7.595211 | 4.604836 | 0 | [
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7.12... | -13.581876 | -162.982513 | 4.526953 | 2.717571 | 40.656062 | 17.456891 |
139,190,785 | AEI | C1CC[N+]2(C1)CCCC2 | NZSICTQUKULOSA-UHFFFAOYNA-N | C8H16N+ | 4 | 1.320658 | 140.016 | 6.434079 | 3.999498 | 0 | [
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1.45... | -12.476601 | -149.719211 | 5.632228 | 4.910039 | 16.341382 | 18.204495 |
137,363,654 | AEI | c1ccc(CN2CCCCC2)cc1 | NZVZVGPYTICZBZ-UHFFFAOYNA-N | C12H17N | 4 | null | 185.728 | 9.384821 | 4.798973 | 0 | [
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8.5202159... | -14.197705 | -170.372456 | 3.911124 | 1.344359 | 34.531786 | 16.957881 |
137,340,583 | AEI | CC(C)NCCCNC(C)C | OAVPQXXPJZPXTA-UHFFFAOYNA-N | C9H22N2 | 2 | 1.831405 | 187.352 | 11.539343 | 4.02528 | 0 | [
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1... | -6.620663 | -158.895907 | 11.488166 | 5.638212 | 60.495911 | 20.657574 |
139,133,511 | AEI | C[N+](C)(C)CCO | OEYIOHPDSNJKLS-UHFFFAOYNA-N | C5H14NO+ | 4 | 1.000185 | 120.312 | 6.037152 | 4.075217 | 0 | [
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... | -11.072125 | -132.865499 | 7.036704 | 5.448701 | 14.359916 | 18.804507 |
139,098,333 | AEI | CCC[N+]1(C)CCCCC1 | OGLIVJFAKNJZRE-UHFFFAOYNA-N | C9H20N+ | 4 | 1.285245 | 167.12 | 8.490167 | 4.681242 | 0 | [
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... | -11.711979 | -140.543746 | 6.39685 | 5.450619 | 35.776593 | 18.920996 |
138,999,374 | AEI | C[n+]1ccn(Cc2cccc3ccccc23)c1 | OGMPKWZTMUQXOC-UHFFFAOYNA-N | C15H15N2+ | 1 | null | 216.6 | 8.699062 | 6.708998 | 0 | [
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7.40... | -4.005137 | -192.24656 | 14.103692 | 10.69953 | 34.320314 | 21.567411 |
138,765,266 | AEI | CC(=O)OCC[N+](C)(C)C | OIPILFWXSMYKGL-UHFFFAOYNA-N | C7H16NO2+ | 4 | 1.283843 | 156.76 | 7.50589 | 4.329299 | 0 | [
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1.1... | -12.614771 | -151.377257 | 5.494057 | 3.687537 | 21.815464 | 17.977128 |
139,595,305 | AEI | CCCCNC(C)C | OKRJGUKZYSEUOY-UHFFFAOYNA-N | C7H17N | 4 | 1.912432 | 141.576 | 9.152919 | 4.132912 | 0 | [
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1.... | -12.018919 | -144.227031 | 6.08991 | 5.034711 | 21.012628 | 18.310697 |
139,613,437 | AEI | CC(C)(N)CN | OPCJOXGBLDJWRM-UHFFFAOYNA-N | C4H12N2 | 4 | 1.695545 | 103.208 | 5.332237 | 3.773477 | 0 | [
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1.4907... | -10.024579 | -120.294954 | 8.084249 | 8.878987 | 30.495505 | 19.727779 |
137,318,210 | AEI | CCN(CC)CCCCCN(CC)CC | OQIRZNNBUNOXTQ-UHFFFAOYNA-N | C13H30N2 | 2 | 2.652071 | 254.224 | 10.991683 | 5.995176 | 0 | [
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11.... | -4.871068 | -116.905628 | 13.237761 | 8.235091 | 132.181556 | 21.875476 |
139,265,394 | AEI | CC[N@@+]1(C)CC[C@@H](C)[C@H]2C[C@@H]1C2(C)C | ORSXDJSHOJTARB-BYNQJWBRNA-N | C13H26N+ | 4 | 2.695022 | 224.12 | 7.70796 | 6.771763 | 0 | [
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... | -12.043799 | -144.525587 | 6.06503 | 0.509675 | 58.04312 | 18.055078 |
139,344,185 | AEI | CC[N@+]1(C)CC[C@H](C)[C@@H]2C[C@@H]1C2(C)C | ORSXDJSHOJTARB-CIQGVGRVNA-N | C13H26N+ | 4 | 2.775234 | 224.304 | 7.725872 | 6.875645 | 0 | [
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1.14... | -12.531957 | -150.383479 | 5.576872 | -0.253773 | 46.207561 | 17.619314 |
139,225,428 | AEI | CC[N@+]1(C)CC[C@H](C)[C@H]2C[C@@H]1C2(C)C | ORSXDJSHOJTARB-FMCLSXCINA-N | C13H26N+ | 4 | 2.992733 | 223.944 | 7.776164 | 5.962936 | 0 | [
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... | -12.995247 | -155.942962 | 5.113582 | 0 | 50.103773 | 17.316741 |
138,759,399 | AEI | CC[N@+]1(C)CC[C@@H](C)[C@H]2C[C@@H]1C2(C)C | ORSXDJSHOJTARB-HKUMRIAENA-N | C13H26N+ | 4 | 2.910709 | 224.408 | 8.368137 | 6.278365 | 0 | [
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138,608,479 | AEI | CC[N@@+]1(C)CC[C@H](C)[C@@H]2C[C@H]1C2(C)C | ORSXDJSHOJTARB-MNXVOIDGNA-N | C13H26N+ | 4 | 2.623368 | 224.504 | 8.368133 | 6.278484 | 0 | [
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139,294,348 | AEI | CC[N@@+]1(C)CC[C@@H](C)[C@@H]2C[C@H]1C2(C)C | ORSXDJSHOJTARB-UHXUPSOCNA-N | C13H26N+ | 4 | 2.521453 | 224.128 | 7.858704 | 6.285166 | 0 | [
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138,448,471 | AEI | CCC[N+](CCC)(CCC)CCC | OSBSFAARYOCBHB-UHFFFAOYNA-N | C12H28N+ | 4 | 1.004745 | 228.536 | 8.770863 | 8.762275 | 1 | [
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139,028,812 | AEI | C[N+]1(C)CCN(C2CCCCC2)CC1 | OVNNQWSSKFXNHO-UHFFFAOYNA-N | C12H25N2+ | 1 | 2.152929 | 219.384 | 10.215652 | 4.420036 | 0 | [
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0.97... | -1.942563 | -93.243022 | 16.166266 | 11.362628 | 143.175903 | 23.912431 |
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139,616,326 | AEI | C(CC1CCNCC1)CC1CCNCC1 | OXEZLYIDQPBCBB-UHFFFAOYNA-N | C13H26N2 | 2 | 2.10786 | 232.288 | 12.340857 | 4.044911 | 0 | [
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139,095,327 | AEI | C[C@@H]1CC[N@+](C)(C2CCCCCCC2)C1 | PBKRLRBQRGMIKW-HIFRSBDPNA-N | C14H28N+ | 3 | 2.74794 | 239.64 | 9.946331 | 5.455312 | 0 | [
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138,236,358 | AEI | C[C@H]1CC[N@+](C)(C2CCCCCCC2)C1 | PBKRLRBQRGMIKW-ZFWWWQNUNA-N | C14H28N+ | 2 | 2.565631 | 239.88 | 9.609181 | 5.0985 | 0 | [
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137,369,317 | AEI | C1CC[C@@H]2NCC[C@@H]2C1 | PDELQDSYLBLPQO-YUMQZZPRNA-N | C8H15N | 4 | 2.671608 | 136.4 | 6.155588 | 4.907492 | 0 | [
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4.... | -12.431921 | -149.183058 | 5.676907 | 3.672561 | 21.001483 | 18.098278 |
139,162,779 | AEI | CCCC[N+]12CCC(CC1)CC2 | PEIURMANTRPCAG-UHFFFAOYNA-N | C11H22N+ | 4 | 1.781788 | 189.984 | 9.502361 | 4.507787 | 0 | [
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... | -9.705385 | -116.464626 | 8.403443 | 3.175003 | 89.621585 | 19.916991 |
138,568,355 | AEI | CCCC[N+]1(C2CCCCC2)CCCC1 | PEVAYRJPYOOVGB-UHFFFAOYNA-N | C14H28N+ | 2 | 2.19569 | 240.352 | 9.42667 | 7.030012 | 0 | [
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7.625... | -5.253282 | -126.078778 | 12.855546 | 7.138479 | 115.567197 | 21.623133 |
139,104,688 | AEI | C[N+]1(C)C[C@H]2CC[C@@H]1[C@@H]1CC[C@H]2C1 | PGJCYFGAKJUZEN-IRCOFANPNA-N | C12H22N+ | 4 | 2.502105 | 194.856 | 7.158827 | 5.070676 | 0 | [
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139,132,139 | AEI | C[N+]1(C)C[C@@H]2CC[C@H]1[C@H]1CC[C@@H]2C1 | PGJCYFGAKJUZEN-RHYQMDGZNA-N | C12H22N+ | 4 | 2.315407 | 194.848 | 7.16393 | 5.075956 | 0 | [
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... | -15.34071 | -184.088522 | 2.768119 | 1.974225 | 24.617448 | 16.34017 |
139,170,952 | AEI | C[N+]1(C)C[C@@H]2CC[C@H]1[C@@H]1CC[C@H]2C1 | PGJCYFGAKJUZEN-USZNOCQGNA-N | C12H22N+ | 4 | 2.893087 | 194.96 | 6.498768 | 5.440848 | 0 | [
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139,160,189 | AEI | C[N+]1(C)C[C@H]2CC[C@@H]1[C@H]1CC[C@@H]2C1 | PGJCYFGAKJUZEN-WRWGMCAJNA-N | C12H22N+ | 4 | 2.412012 | 194.912 | 6.503889 | 5.437733 | 0 | [
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139,092,251 | AEI | CCCCCCC[N+](C)(C)C | PISCILXZPLTTFP-UHFFFAOYNA-N | C10H24N+ | 2 | 1.000041 | 194.904 | 11.823955 | 3.825139 | 0 | [
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138,933,992 | AEI | CCCC[N+](C)(C)C1CCCCCC1 | PJKVFXKNNKKLOK-UHFFFAOYNA-N | C13H28N+ | 2 | 1.608296 | 234.224 | 9.511529 | 6.232935 | 0 | [
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138,937,108 | AEI | CC[N@@+]1(C)C[C@@H](C)C[C@@H](C)C1 | PLABWEYBNUBTTM-JGPRNRPPNA-N | C10H22N+ | 4 | 2.247836 | 183.736 | 7.864833 | 6.553846 | 0 | [
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1.61147... | -12.9475 | -155.369997 | 5.161329 | 0 | 29.175205 | 17.272381 |
139,053,041 | AEI | CC[N+]1(C)C[C@H](C)C[C@@H](C)C1 | PLABWEYBNUBTTM-NXEZZACHNA-N | C10H22N+ | 4 | 2.191301 | 183.72 | 7.997411 | 5.694662 | 0 | [
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1.26... | -12.987594 | -155.851124 | 5.121235 | 3.144236 | 27.887585 | 17.821855 |
138,887,843 | AEI | CC[N@+]1(C)C[C@@H](C)C[C@@H](C)C1 | PLABWEYBNUBTTM-URLYPYJENA-N | C10H22N+ | 4 | 2.68805 | 183.816 | 7.142689 | 6.34323 | 0 | [
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139,161,868 | AEI | CC[N+]1(C)C[C@@H](C)C[C@H](C)C1 | PLABWEYBNUBTTM-UWVGGRQHNA-N | C10H22N+ | 4 | 2.281224 | 183.704 | 8.000191 | 5.686566 | 0 | [
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139,115,717 | AEI | CC[N+]1(C)C[C@@H](C)C[C@@H](C)C1 | PLABWEYBNUBTTM-ZACCUICWNA-N | C10H22N+ | 4 | 2.390197 | 183.808 | 7.144531 | 6.301884 | 0 | [
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139,176,362 | AEI | C[C@@H]1CCC[N+]12CCCCCC2 | PLIVCIVEQZKZJI-LLVKDONJNA-N | C11H22N+ | 4 | 1.927689 | 189.272 | 7.637557 | 4.963857 | 0 | [
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1.10... | -15.306466 | -183.67759 | 2.802363 | 1.235851 | 10.8367 | 16.477471 |
139,131,014 | AEI | C[C@H]1CCC[N+]12CCCCCC2 | PLIVCIVEQZKZJI-NSHDSACANA-N | C11H22N+ | 4 | 2.188489 | 189.616 | 7.636802 | 4.938203 | 0 | [
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1.28656... | -12.949355 | -155.392265 | 5.159473 | 2.988201 | 41.051096 | 18.039318 |
139,213,354 | AEI | Cc1cc(C)cc(Cn2cc[n+](C)c2C)c1 | PMXCLKGRSAVMJK-UHFFFAOYNA-N | C14H19N2+ | 1 | null | 222.872 | 9.529504 | 6.265303 | 0 | [
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139,047,369 | AEI | CC1(C)CCC[N@@+](C)(Cc2ccccc2)C1 | PNKVMYKTWIBZHE-INIZCTEONA-N | C15H24N+ | 1 | null | 238.68 | 9.566216 | 5.936423 | 0 | [
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138,979,226 | AEI | CC1(C)CCC[N@+](C)(Cc2ccccc2)C1 | PNKVMYKTWIBZHE-MRXNPFEDNA-N | C15H24N+ | 1 | null | 238.672 | 9.566169 | 5.936452 | 0 | [
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1.38693... | -1.458869 | -70.02569 | 16.64996 | 12.102831 | 165.001718 | 24.629285 |
139,101,465 | AEI | Cc1n(C)cc[n+]1C[C@@H](O)CO | PSFKYIRZKPJSMX-MRVPVSSYNA-N | C8H15N2O2+ | 4 | null | 168.944 | 9.417873 | 5.06753 | 0 | [
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139,189,415 | AEI | Cc1n(C)cc[n+]1C[C@H](O)CO | PSFKYIRZKPJSMX-QMMMGPOBNA-N | C8H15N2O2+ | 4 | null | 168.696 | 9.417922 | 5.067377 | 0 | [
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137,368,743 | AEI | CN(C)c1ccccn1 | PSHKMPUSSFXUIA-UHFFFAOYNA-N | C7H10N2 | 4 | null | 124.848 | 6.943829 | 4.397562 | 0 | [
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0.8816405969000001,
7.2731118369
],
[
8,
13.4407600017,
7.2613103256,
16.529156199
],
[
8,
6.8004044503,
0.8984510037000001,
16.4716820421
],
[
8,
13.535477779... | -8.699191 | -139.187057 | 9.409638 | 7.309137 | 80.890422 | 20.417539 |
139,143,523 | AEI | C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)C | PUOAFIKQSLOKQZ-UHFFFAOYNA-N | C18H42N2+2 | 1 | 1.001429 | 346.112 | 18.878469 | 5.346529 | 0 | [
[
13.52808,
0,
0
],
[
0,
12.483907,
0
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[
0,
0,
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]
] | [
[
14,
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5.2085731303,
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],
[
14,
8.5416702962,
11.5141321364,
17.3517500768
],
[
14,
12.1640166374,
5.349154407,
17.3837305627
],
[
14,
5.625476203,
11.4790398738,
17.3815401184
],
[
14,
1.8365721408,
... | -1.022311 | -49.07095 | 17.086517 | 7.936195 | 278.259087 | 22.935111 |
137,357,362 | AEI | C[C@@H]1CCC[C@@H](C)[N+]12CCCC2 | PUTPMTKFVUXVQX-GHMZBOCLNA-N | C11H22N+ | 4 | 1.706483 | 189.848 | 6.922292 | 5.649759 | 1 | [
[
13.52808,
0,
0
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[
0,
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[
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[
14,
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[
14,
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5.2732897041,
17.3914701323
],
[
14,
5.4224332502,
11.2459653302,
17.404904857000002
],
[
14,
1.5294306125... | -16.755027 | -201.060318 | 1.353802 | -0.605842 | 4.734634 | 15.369645 |
137,341,469 | AEI | C[C@H]1CCC[C@@H](C)[N+]12CCCC2 | PUTPMTKFVUXVQX-PHIMTYICNA-N | C11H22N+ | 4 | 2.432917 | 189.624 | 7.208943 | 6.86274 | 1 | [
[
13.52808,
0,
0
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[
0,
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[
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0,
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] | [
[
14,
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[
14,
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1.8910996841,
8.257536696
],
[
14,
11.8816856078,
8.3855277192,
8.2559303702
],
[
14,
4.9282795440000005,
2.1334622546,
8.2411631253
],
[
14,
1.230040674,
7... | -16.337237 | -196.046845 | 1.771592 | 0 | 3.944781 | 15.539977 |
137,323,617 | AEI | C[C@H]1CCC[C@H](C)[N+]12CCCC2 | PUTPMTKFVUXVQX-QWRGUYRKNA-N | C11H22N+ | 4 | 2.748234 | 189.6 | 6.920292 | 5.52265 | 1 | [
[
13.52808,
0,
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[
0,
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[
0,
0,
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[
14,
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],
[
14,
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],
[
14,
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8.3008493781,
8.2307585151
],
[
14,
5.0468937494,
2.1679802574,
8.256678772
],
[
14,
1.2433523047,
... | -15.583453 | -187.001431 | 2.525376 | 2.539225 | 9.678396 | 16.303134 |
139,615,622 | AEI | CN1CCNCC1 | PVOAHINGSUIXLS-UHFFFAOYNA-N | C5H12N2 | 4 | 1.591573 | 109.552 | 5.721622 | 4.196396 | 0 | [
[
13.719261,
0,
0
],
[
0,
12.667978,
0
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[
0,
0,
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] | [
[
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],
[
8,
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6.107675573,
2.896886494
],
[
8,
0.0023185551,
0.027198148800000002,
12.1759983369
],
[
8,
6.8576549264,
6.6033228803,
12.1676792214
],
[
8,
0.0006996823000000001,
0.02... | -9.649631 | -115.795571 | 8.459198 | 7.316904 | 27.038198 | 19.830716 |
138,812,366 | AEI | NCCCCCCC[NH3+] | PWSKHLMYTZNYKO-NNOUKNCBNA-O | C7H19N2+ | 4 | 1.774928 | 154.144 | 6.837609 | 5.111554 | 0 | [
[
13.52808,
0,
0
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[
0,
12.483907,
0
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[
0,
0,
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[
14,
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8.2519328094
],
[
14,
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1.8698395905,
8.2560763998
],
[
14,
11.9363119949,
8.1952355248,
8.2379139663
],
[
14,
8.1323241235,
1.224... | -15.31917 | -183.830041 | 2.789659 | 1.865022 | 18.051765 | 16.432233 |
137,363,389 | AEI | NCCCCCCCN | PWSKHLMYTZNYKO-UHFFFAOYNA-N | C7H18N2 | 2 | 1.516571 | 153.52 | 11.614941 | 2.469527 | 0 | [
[
13.719261,
0,
0
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[
0,
12.667978,
0
],
[
0,
0,
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] | [
[
8,
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[
8,
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6.7166126075,
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[
8,
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0.5795473255,
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],
[
8,
0.3103434031,
7.1861132081,
16.6852739443
],
[
8,
7.0609606552,
... | -6.516984 | -156.407627 | 11.591844 | 8.846332 | 75.722336 | 20.986229 |
139,112,432 | AEI | CCCC[N+]1(C)CCCC1 | PXELHGDYRQLRQO-UHFFFAOYNA-N | C9H20N+ | 4 | 1.419291 | 167.696 | 8.922608 | 3.881643 | 0 | [
[
13.52808,
0,
0
],
[
0,
12.483907,
0
],
[
0,
0,
18.253702
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] | [
[
14,
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[
14,
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17.435899643
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[
14,
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],
[
14,
5.474313437,
11.6534275707,
17.4515978267
],
[
14,
1.6973681976000001,... | -12.015323 | -144.183872 | 6.093506 | 3.586467 | 39.44174 | 18.664654 |
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