File: Issue3185548.mol

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rdkit 202209.3-1
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213506  1  0  0  0  0
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218491  1  0  0  0  0
218492  1  0  0  0  0
218493  1  0  0  0  0
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219489  1  0  0  0  0
219490  1  0  0  0  0
220485  1  0  0  0  0
220486  1  0  0  0  0
220487  1  0  0  0  0
221482  1  0  0  0  0
221483  1  0  0  0  0
221484  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21141901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
30

> <PUBCHEM_CACTVS_HBOND_DONOR>
41

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAHgAAAAAAAAAAAAAAAAAAAAAA8ePHjwAAAAAAAAAAAHgAQCAAADbzhgAYCAAPAAgAAAAAAAAAAAAAAAAAAAIAIAAACUAIAgAAUQAAGEACQAAEwgMAOAAAAAAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1-adamantylamino)methyl]-1-methyl-piperidin-3-ol henicosahydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1-adamantylamino)methyl]-1-methyl-3-piperidinol heneicosahydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[(1-adamantylamino)methyl]-1-methylpiperidin-3-ol henicosahydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1-adamantylamino)methyl]-1-methyl-piperidin-3-ol henicosahydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1-adamantylamino)methyl]-1-methyl-piperidin-3-ol heneicosahydrochloride

> <PUBCHEM_NIST_INCHI>
InChI=1S/10C17H30N2O.21ClH/c10*1-19-4-2-3-16(20)15(19)11-18-17-8-12-5-13(9-17)7-14(6-12)10-17;;;;;;;;;;;;;;;;;;;;;/h10*12-16,18,20H,2-11H2,1H3;21*1H

> <PUBCHEM_NIST_INCHIKEY>
AEUFZFBXFQWHGS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
3700.804761

> <PUBCHEM_MOLECULAR_FORMULA>
C170H321Cl21N20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
3550.00874

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.CN1CCCC(C1CNC23CC4CC(C2)CC(C4)C3)O.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
355

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
3537.868369

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
221

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
20

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
31

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
171  152  3
170  153  3
169  154  3
168  155  3
167  156  3
166  157  3
165  158  3
164  159  3
163  160  3
162  161  3
172  22  3
173  23  3
174  24  3
175  25  3
176  26  3
177  27  3
178  28  3
179  29  3
180  30  3
181  31  3

$$$$