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rdkit/Code/GraphMol/test_data/Issue3185548.mol

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91222 1 0 0 0 0
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109297 1 0 0 0 0
110294 1 0 0 0 0
110295 1 0 0 0 0
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136322 1 0 0 0 0
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137321 1 0 0 0 0
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140314 1 0 0 0 0
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193445 1 0 0 0 0
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195205 1 0 0 0 0
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196206 1 0 0 0 0
196450 1 0 0 0 0
196451 1 0 0 0 0
197207 1 0 0 0 0
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198208 1 0 0 0 0
198454 1 0 0 0 0
198455 1 0 0 0 0
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205474 1 0 0 0 0
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207471 1 0 0 0 0
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210464 1 0 0 0 0
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211463 1 0 0 0 0
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214509 1 0 0 0 0
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215500 1 0 0 0 0
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216498 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
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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
$$$$