Molecule:100901: Difference between revisions
From ChemWiki
molecule
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|synonyms= | |synonyms= | ||
|hasVendors= | |hasVendors= | ||
|moleculeKey= | |moleculeKey=LVQCZWDMJCBHKQ-UHFFFAOYSA-J | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-02282410322D | ||
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 66 72 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 N 6.50189 -5.66145 0.0 0 | M V30 1 N 6.50189 -5.66145 0.0 0 | ||
M V30 2 C 6.03654 -6.46746 0.0 0 | M V30 2 C 6.03654 -6.46746 0.0 0 | ||
M V30 3 C 6.50189 -7.27347 0.0 0 | M V30 3 C 6.50189 -7.27347 0.0 0 | ||
| Line 25: | Line 25: | ||
M V30 10 C 6.5716 -6.43749 0.0 0 | M V30 10 C 6.5716 -6.43749 0.0 0 | ||
M V30 11 S 7.238 -6.06521 0.0 0 | M V30 11 S 7.238 -6.06521 0.0 0 | ||
M V30 12 N 12.6667 -5.61492 0.0 0 | M V30 12 N 12.6667 -5.61492 0.0 0 | ||
M V30 13 C 13.0929 -6.52217 0.0 0 | M V30 13 C 13.0929 -6.52217 0.0 0 | ||
M V30 14 C 12.6434 -7.19675 0.0 0 | M V30 14 C 12.6434 -7.19675 0.0 0 | ||
| Line 60: | Line 60: | ||
M V30 45 C 11.0996 -6.5685 0.0 0 | M V30 45 C 11.0996 -6.5685 0.0 0 | ||
M V30 46 C 11.19 -8.36536 0.0 0 | M V30 46 C 11.19 -8.36536 0.0 0 | ||
M V30 47 Cl 14.525 -2.25 0.0 0 | |||
M V30 48 O 14.525 -1.25 0.0 0 | |||
M V30 49 O 13.525 -2.25 0.0 0 | |||
M V30 50 O 15.525 -2.25 0.0 0 CHG=-1 | |||
M V30 51 O 14.525 -3.25 0.0 0 | |||
M V30 52 Cl 14.425 -9.1 0.0 0 | |||
M V30 53 O 14.425 -8.1 0.0 0 | |||
M V30 54 O 13.425 -9.1 0.0 0 | |||
M V30 55 O 15.425 -9.1 0.0 0 CHG=-1 | |||
M V30 56 O 14.425 -10.1 0.0 0 | |||
M V30 57 Cl 5.3 -9.175 0.0 0 | |||
M V30 58 O 5.3 -8.175 0.0 0 | |||
M V30 59 O 4.3 -9.175 0.0 0 | |||
M V30 60 O 6.3 -9.175 0.0 0 CHG=-1 | |||
M V30 61 O 5.3 -10.175 0.0 0 | |||
M V30 62 Cl 5.125 -2.4 0.0 0 | |||
M V30 63 O 5.125 -1.4 0.0 0 | |||
M V30 64 O 4.125 -2.4 0.0 0 | |||
M V30 65 O 6.125 -2.4 0.0 0 CHG=-1 | |||
M V30 66 O 5.125 -3.4 0.0 0 | |||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 118: | Line 138: | ||
M V30 55 1 33 46 | M V30 55 1 33 46 | ||
M V30 56 1 46 15 | M V30 56 1 46 15 | ||
M V30 57 2 47 48 | |||
M V30 58 2 47 49 | |||
M V30 59 1 47 50 | |||
M V30 60 2 47 51 | |||
M V30 61 2 52 53 | |||
M V30 62 2 52 54 | |||
M V30 63 1 52 55 | |||
M V30 64 2 52 56 | |||
M V30 65 2 57 58 | |||
M V30 66 2 57 59 | |||
M V30 67 1 57 60 | |||
M V30 68 2 57 61 | |||
M V30 69 2 62 63 | |||
M V30 70 2 62 64 | |||
M V30 71 1 62 65 | |||
M V30 72 2 62 66 | |||
M V30 END BOND | M V30 END BOND | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=N123CCS4CC5C=C(CN6[Co+2]78N9CC%10C=C(C=CC=%10)CS([Zn+2]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5 | |smiles=N123CCS4CC5C=C(CN6[Co+2]78N9CC%10C=C(C=CC=%10)CS([Zn+2]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5.Cl(=O)([O-])(=O)=O.Cl(=O)([O-])(=O)=O.Cl(=O)([O-])(=O)=O.Cl(=O)([O-])(=O)=O | ||
|inchi=1S/C36H51N5S3.Co.Zn/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*+2 | |inchi=1S/C36H51N5S3.4ClHO4.Co.Zn/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;4*2-1(3,4)5;;/h1-9,22-24,37-39H,10-21,25-30H2;4*(H,2,3,4,5);;/q;;;;;2*+2/p-4 | ||
|inchikey= | |inchikey=LVQCZWDMJCBHKQ-UHFFFAOYSA-J | ||
|width=300px | |width=300px | ||
|height=200px | |height=200px | ||
Revision as of 10:33, 28 February 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | n/a |
| Trivialname | n/a |
| Exact mass | 772.19080251236 |
| Molecular formula | C36H51CoN5S3Zn+4 |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
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