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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
137,345,902 | ZON | C1N2CN3CN1CN(C2)C3 | VKYKSIONXSXAKP-UHFFFAOYNA-N | C6H12N4 | 4 | 1.280541 | 128.632 | 4.738943 | 4.541744 | 0 | [
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[
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],
[
8,
0.42680658... | -7.016374 | -56.130994 | 8.947186 | 11.565194 | 118.180404 | 19.547611 |
138,996,629 | ZON | C[C@@H]1C[N+]2(C)CCN1CC2 | VLOZOMIQMBIQEO-MRVPVSSYNA-N | C8H17N2+ | 1 | 2.90605 | 153.344 | 6.588611 | 4.581539 | 0 | [
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14,
3.223877145,
3.1542329798,
1.6288676971
],
[
14,
3.1714213946,
3.... | -0.403834 | -12.922681 | 15.559727 | 14.269491 | 153.315882 | 23.108807 |
138,351,622 | ZON | NC12CCC(CC1)C2 | VUFQYRAKSQTZEB-UHFFFAOYNA-N | C7H13N | 4 | 2.293464 | 119.92 | 4.704382 | 4.495313 | 0 | [
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],
[
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0.5573415703,
... | -10.237672 | -81.901373 | 5.725889 | 8.917612 | 84.940859 | 17.869373 |
138,942,401 | ZON | CCC[NH2+]CCC | WEHWNAOGRSTTBQ-JGBQSJEDNA-O | C6H16N+ | 2 | 1.831088 | 127.064 | 9.217796 | 2.387161 | 0 | [
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[
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],
[
14,
3.2789491691,
2.6... | -3.74553 | -59.928484 | 12.21803 | 14.004587 | 110.62021 | 21.358749 |
137,322,858 | ZON | CCN1CCNCC1 | WGCYRFWNGRMRJA-UHFFFAOYNA-N | C6H14N2 | 3 | 1.952166 | 126.336 | 7.199631 | 4.556355 | 0 | [
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[
8,
0.62738966,
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],
[
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0.5747578415,
4.... | -7.159958 | -76.372886 | 8.803603 | 8.87865 | 72.061988 | 19.125627 |
137,317,780 | ZON | CN(CCCN)c1ccccc1 | WGHBKYWUOOANEX-UHFFFAOYNA-N | C10H16N2 | 1 | null | 175.296 | 8.983473 | 5.842449 | 0 | [
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],
[
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0.47745374,
4.916764... | -0.688976 | -22.047217 | 15.274585 | 14.508821 | 174.301906 | 23.083764 |
137,331,473 | ZON | CCCN | WGYKZJWCGVVSQN-UHFFFAOYNA-N | C3H9N | 4 | 1.307592 | 74.208 | 5.343073 | 2.618638 | 0 | [
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],
[
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0.5166595005,
4.8288... | -13.036174 | -104.28939 | 2.927387 | 6.808512 | 8.214504 | 14.593937 |
139,630,139 | ZON | CCNCCN(C)C | WLNSKTSWPYTNLY-UHFFFAOYNA-N | C6H16N2 | 3 | 1.984748 | 137.176 | 9.088899 | 3.973051 | 0 | [
[
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0,
0
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[
0,
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[
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[
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],
[
8,
0.8484460829,
4.9472671288,
14.7555543221
],
[
8,
0.6008718028000001,
... | -0.659762 | -7.037462 | 15.303799 | 15.419537 | 151.699465 | 23.637055 |
139,066,132 | ZON | CCC[N+](C)(C)CCC | WQHRRUZRGXLCGL-UHFFFAOYNA-N | C8H20N+ | 1 | 1.000025 | 161.248 | 7.389666 | 4.935922 | 0 | [
[
6.91676,
0.000001,
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],
[
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[
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] | [
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[
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],
[
14,
3.3402730714,
12.4893190838,
10.0921435261
],
[
14,
3.3319541422,
... | -1.067043 | -34.145379 | 14.896518 | 13.591092 | 134.19476 | 22.7254 |
137,363,936 | ZON | NCCCN | XFNJVJPLKCPIBV-UHFFFAOYNA-N | C3H10N2 | 4 | 1.345588 | 86.304 | 6.550928 | 2.184056 | 0 | [
[
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0,
0
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[
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],
[
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0.4727462633,
4.86220... | -15.514501 | -124.116005 | 0.44906 | 6.578441 | 12.032599 | 13.728585 |
138,964,634 | ZON | CCCCCC[N+](C)(C)C | XTPRURKTXNFVQT-UHFFFAOYNA-N | C9H22N+ | 1 | 1.000041 | 178.208 | 10.603549 | 3.530926 | 0 | [
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[
14,
3.1913960292,
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1.6293495714
],
[
14,
3.2020489375,
3... | -2.661185 | -85.157923 | 13.302376 | 12.892549 | 113.379478 | 20.769008 |
138,816,239 | ZON | CCCCn1cc[n+](C)c1C | XUAXVBUVQVRIIQ-UHFFFAOYNA-N | C9H17N2+ | 1 | null | 167.912 | 8.518947 | 4.989026 | 0 | [
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[
14,
3.2327029668,
2.9917738176,
1.6656442091
],
[
14,
3.256753546,
2.... | -1.149991 | -36.799707 | 14.81357 | 14.109921 | 141.053269 | 22.568715 |
137,347,076 | ZON | CC(C)(C)N | YBRBMKDOPFTVDT-UHFFFAOYNA-N | C4H11N | 3 | 1.159952 | 90.8 | 4.338695 | 3.515195 | 0 | [
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],
[
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0.5820767144,
4.5823... | -11.275597 | -120.273036 | 4.687964 | 5.62509 | 13.004866 | 15.137031 |
137,324,802 | ZON | C1COCCN1 | YNAVUWVOSKDBBP-UHFFFAOYNA-N | C4H9NO | 4 | 1.132982 | 89.672 | 4.179968 | 3.653463 | 0 | [
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[
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],
[
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0.4595082259,
4.894... | -13.917039 | -111.336311 | 2.046522 | 6.241614 | 13.609 | 14.775379 |
137,344,511 | ZON | NC[C@H]1CCCO1 | YNOGYQAEJGADFJ-RXMQYKEDNA-N | C5H11NO | 4 | 2.290948 | 106.272 | 5.682507 | 3.791797 | 0 | [
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[
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[
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],
[
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0.5886156503... | -13.110691 | -104.885525 | 2.85287 | 5.671899 | 41.430689 | 15.65193 |
137,330,272 | ZON | NC[C@@H]1CCCO1 | YNOGYQAEJGADFJ-YFKPBYRVNA-N | C5H11NO | 4 | 2.134028 | 106.304 | 6.393819 | 3.941666 | 0 | [
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],
[
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0.46588003240000003... | -14.700802 | -117.606416 | 1.262759 | 5.499887 | 31.322448 | 14.561449 |
139,062,998 | ZON | CC[N+](C)(C)C | YOMFVLRTMZWACQ-UHFFFAOYNA-N | C5H14N+ | 4 | 1.002645 | 111.296 | 5.529164 | 3.716299 | 0 | [
[
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],
[
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3.109703985,
2.... | -12.254266 | -98.034128 | 3.709295 | 3.091722 | 37.231802 | 15.791734 |
138,983,120 | ZON | CCC[N+]1(C)CCCC1 | YQFWGCSKGJMGHE-UHFFFAOYNA-N | C8H18N+ | 1 | 1.29833 | 151.08 | 7.575569 | 4.348879 | 0 | [
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[
14,
3.1454420871,
3... | -0.15091 | -4.82911 | 15.812651 | 17.466282 | 156.827742 | 24.096165 |
139,162,069 | ZON | O[C@@H]1CC2CC[N+]1(Cc1ccccc1)CC2 | YUFFRERVIYZPJU-HNFVBEJKNA-N | C14H20NO+ | 1 | null | 220.568 | 9.178929 | 5.352272 | 0 | [
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[
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[
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3.2896623047,
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],
[
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3.3567766784,
3... | -0.916509 | -29.328288 | 15.047052 | 13.323071 | 214.048313 | 22.487511 |
137,344,697 | ZON | OCCNCCO | ZBCBWPMODOFKDW-UHFFFAOYNA-N | C4H11NO2 | 4 | 1.208793 | 108.288 | 6.732886 | 3.31385 | 0 | [
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[
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0.495253016000000... | -13.484755 | -107.87804 | 2.478806 | 6.768883 | 40.672255 | 15.466733 |
139,011,295 | ZON | Cc1cccc(C)[n+]1C | ZINLZPLHQBBPEI-UHFFFAOYNA-N | C8H12N+ | 1 | null | 131.368 | 6.642991 | 5.716117 | 0 | [
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1... | -0.598267 | -19.144538 | 15.365294 | 13.829692 | 138.572938 | 23.283886 |
138,963,879 | ZON | CC[N+](C)(C)CC | ZJHQDSMOYNLVLX-UHFFFAOYNA-N | C6H16N+ | 4 | 1 | 128.432 | 4.941429 | 4.437925 | 0 | [
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1... | -4.221211 | -33.769687 | 11.74235 | 12.880984 | 108.842985 | 21.346759 |
144,261,310 | ZON | CC[NH+](CC)CC | ZMANZCXQSJIPKH-JGBQSJEDNA-O | C6H16N+ | 4 | 1.290013 | 127.632 | 5.933779 | 5.602856 | 0 | [
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[
14,
1.796867... | -3.042942 | -24.343533 | 12.920619 | 15.238266 | 114.94711 | 22.480468 |
137,343,779 | ZON | CCN(CC)CC | ZMANZCXQSJIPKH-UHFFFAOYNA-N | C6H15N | 3 | 1.121726 | 124.464 | 6.046087 | 5.827667 | 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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[
8,
0.5565059235,
4.803... | -6.723112 | -71.713199 | 9.240448 | 11.470477 | 71.878603 | 19.439039 |
137,343,871 | ZON | C1CCCNCC1 | ZSIQJIWKELUFRJ-UHFFFAOYNA-N | C6H13N | 4 | 1.244112 | 113.256 | 5.165545 | 4.82526 | 0 | [
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[
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[
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[
8,
0.36420967660000003,
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],
[
8,
0.3847108771,
... | -12.938741 | -103.509928 | 3.02482 | 5.24124 | 47.456955 | 15.884211 |
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