Molecule:100903: Difference between revisions
From ChemWiki
molecule
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|synonyms= | |synonyms= | ||
|hasVendors= | |hasVendors= | ||
|moleculeKey= | |moleculeKey=JVRBNLHILUSZJD-UHFFFAOYSA-L | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-02282410442D | ||
0 0 0 0 0 0 0 0 0 0 0 V3000 | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
M V30 BEGIN CTAB | M V30 BEGIN CTAB | ||
M V30 COUNTS | M V30 COUNTS 55 60 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 N 6.27689 -5.46144 0.0 0 CFG=2 | M V30 1 N 6.27689 -5.46144 0.0 0 CFG=2 | ||
| Line 24: | Line 24: | ||
M V30 9 C 6.3466 -6.23748 0.0 0 | M V30 9 C 6.3466 -6.23748 0.0 0 | ||
M V30 10 S 7.013 -5.8652 0.0 0 | M V30 10 S 7.013 -5.8652 0.0 0 | ||
M V30 11 N 12.4417 -5.41491 0.0 0 | M V30 11 N 12.4417 -5.41491 0.0 0 | ||
M V30 12 C 12.8679 -6.32216 0.0 0 | M V30 12 C 12.8679 -6.32216 0.0 0 | ||
M V30 13 C 12.4184 -6.99674 0.0 0 | M V30 13 C 12.4184 -6.99674 0.0 0 | ||
| Line 59: | Line 59: | ||
M V30 44 C 10.8746 -6.36849 0.0 0 | M V30 44 C 10.8746 -6.36849 0.0 0 | ||
M V30 45 C 10.965 -8.16535 0.0 0 | M V30 45 C 10.965 -8.16535 0.0 0 | ||
M V30 46 O 14.425 -2.675 0.0 0 | |||
M V30 47 Cl 15.425 -2.675 0.0 0 | |||
M V30 48 O 16.425 -2.675 0.0 0 CHG=-1 | |||
M V30 49 O 15.425 -3.675 0.0 0 | |||
M V30 50 O 15.425 -1.675 0.0 0 | |||
M V30 51 O 14.4 -8.4 0.0 0 | |||
M V30 52 Cl 15.4 -8.4 0.0 0 | |||
M V30 53 O 16.4 -8.4 0.0 0 CHG=-1 | |||
M V30 54 O 15.4 -9.4 0.0 0 | |||
M V30 55 O 15.4 -7.4 0.0 0 | |||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 113: | Line 123: | ||
M V30 51 1 32 45 | M V30 51 1 32 45 | ||
M V30 52 1 45 14 | M V30 52 1 45 14 | ||
M V30 53 2 46 47 | |||
M V30 54 1 47 48 | |||
M V30 55 2 47 49 | |||
M V30 56 2 47 50 | |||
M V30 57 2 51 52 | |||
M V30 58 1 52 53 | |||
M V30 59 2 52 54 | |||
M V30 60 2 52 55 | |||
M V30 END BOND | M V30 END BOND | ||
M V30 BEGIN COLLECTION | M V30 BEGIN COLLECTION | ||
M V30 MDLV30/STEABS ATOMS=( | M V30 MDLV30/STEABS ATOMS=(1 1) | ||
M V30 END COLLECTION | M V30 END COLLECTION | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=N12CCSCC3C=C(CN4[Co+2]56N(CC7C=C(C=CC=7)CSCC1)CCN5(CC4)CCN6CC1C=C(CSCC2)C=CC=1)C=CC=3 | |||
|inchi=1S/C36H51N5S3.Co/c1-4-31-22-34(7-1)28-42-19-16-41-17-20-43-29-35-8-2-5-32(23-35)26-38-11-14-40(13-10-37-25-31)15-12-39-27-33-6-3-9-36(24-33)30-44-21-18-41;/h1-9,22-24,37-39H,10-21,25-30H2;/q;+2 | |smiles=N12CCSCC3C=C(CN4[Co+2]56N(CC7C=C(C=CC=7)CSCC1)CCN5(CC4)CCN6CC1C=C(CSCC2)C=CC=1)C=CC=3.O=Cl(=O)(=O)[O-].O=Cl(=O)(=O)[O-] | ||
|inchikey= | |inchi=1S/C36H51N5S3.2ClHO4.Co/c1-4-31-22-34(7-1)28-42-19-16-41-17-20-43-29-35-8-2-5-32(23-35)26-38-11-14-40(13-10-37-25-31)15-12-39-27-33-6-3-9-36(24-33)30-44-21-18-41;2*2-1(3,4)5;/h1-9,22-24,37-39H,10-21,25-30H2;2*(H,2,3,4,5);/q;;;+2/p-2 | ||
|inchikey=JVRBNLHILUSZJD-UHFFFAOYSA-L | |||
|width=300px | |width=300px | ||
|height=200px | |height=200px | ||
Revision as of 10:45, 28 February 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | n/a |
| Trivialname | n/a |
| Exact mass | 708.26275747218 |
| Molecular formula | C36H51CoN5S3+2 |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
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