mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
1216 lines
52 KiB
Plaintext
1216 lines
52 KiB
Plaintext
21141901
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190428 1 0 0 0 0
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|
190429 1 0 0 0 0
|
|
191211 1 0 0 0 0
|
|
191430 1 0 0 0 0
|
|
191431 1 0 0 0 0
|
|
192202 1 0 0 0 0
|
|
192442 1 0 0 0 0
|
|
192443 1 0 0 0 0
|
|
193203 1 0 0 0 0
|
|
193444 1 0 0 0 0
|
|
193445 1 0 0 0 0
|
|
194204 1 0 0 0 0
|
|
194446 1 0 0 0 0
|
|
194447 1 0 0 0 0
|
|
195205 1 0 0 0 0
|
|
195448 1 0 0 0 0
|
|
195449 1 0 0 0 0
|
|
196206 1 0 0 0 0
|
|
196450 1 0 0 0 0
|
|
196451 1 0 0 0 0
|
|
197207 1 0 0 0 0
|
|
197452 1 0 0 0 0
|
|
197453 1 0 0 0 0
|
|
198208 1 0 0 0 0
|
|
198454 1 0 0 0 0
|
|
198455 1 0 0 0 0
|
|
199209 1 0 0 0 0
|
|
199456 1 0 0 0 0
|
|
199457 1 0 0 0 0
|
|
200210 1 0 0 0 0
|
|
200458 1 0 0 0 0
|
|
200459 1 0 0 0 0
|
|
201211 1 0 0 0 0
|
|
201460 1 0 0 0 0
|
|
201461 1 0 0 0 0
|
|
202480 1 0 0 0 0
|
|
202481 1 0 0 0 0
|
|
203478 1 0 0 0 0
|
|
203479 1 0 0 0 0
|
|
204476 1 0 0 0 0
|
|
204477 1 0 0 0 0
|
|
205474 1 0 0 0 0
|
|
205475 1 0 0 0 0
|
|
206472 1 0 0 0 0
|
|
206473 1 0 0 0 0
|
|
207470 1 0 0 0 0
|
|
207471 1 0 0 0 0
|
|
208468 1 0 0 0 0
|
|
208469 1 0 0 0 0
|
|
209466 1 0 0 0 0
|
|
209467 1 0 0 0 0
|
|
210464 1 0 0 0 0
|
|
210465 1 0 0 0 0
|
|
211462 1 0 0 0 0
|
|
211463 1 0 0 0 0
|
|
212502 1 0 0 0 0
|
|
212503 1 0 0 0 0
|
|
212504 1 0 0 0 0
|
|
213505 1 0 0 0 0
|
|
213506 1 0 0 0 0
|
|
213507 1 0 0 0 0
|
|
214508 1 0 0 0 0
|
|
214509 1 0 0 0 0
|
|
214510 1 0 0 0 0
|
|
215500 1 0 0 0 0
|
|
215501 1 0 0 0 0
|
|
215511 1 0 0 0 0
|
|
216497 1 0 0 0 0
|
|
216498 1 0 0 0 0
|
|
216499 1 0 0 0 0
|
|
217494 1 0 0 0 0
|
|
217495 1 0 0 0 0
|
|
217496 1 0 0 0 0
|
|
218491 1 0 0 0 0
|
|
218492 1 0 0 0 0
|
|
218493 1 0 0 0 0
|
|
219488 1 0 0 0 0
|
|
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
|
|
|
|
$$$$
|