Molecule:100921: Difference between revisions
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molecule
(auto-generated) Tag: Manual revert |
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|synonyms= | |synonyms= | ||
|hasVendors= | |hasVendors= | ||
|moleculeKey= | |moleculeKey=LSZLYWSRWXFMOI-DAJBKUBHSA-N | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO-12162418042D | |||
0 0 0 0 0 0 0 0 0 | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
M V30 BEGIN CTAB | M V30 BEGIN CTAB | ||
M V30 COUNTS 49 | M V30 COUNTS 49 60 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 N 4.66606 -5.41111 0 0 | M V30 1 N 4.66606 -5.41111 0.0 0 | ||
M V30 2 C 3.13699 -5.95463 0 0 | M V30 2 C 3.13699 -5.95463 0.0 0 | ||
M V30 3 C 4.03371 -6.23064 0 0 | M V30 3 C 4.03371 -6.23064 0.0 0 | ||
M V30 4 C 3.12254 -4.98038 0 0 | M V30 4 C 3.12254 -4.98038 0.0 0 | ||
M V30 5 C 4.06045 -4.64109 0 0 | M V30 5 C 4.06045 -4.64109 0.0 0 | ||
M V30 6 N 5.95299 -3.81034 0 0 | M V30 6 N 5.95299 -3.81034 0.0 0 | ||
M V30 7 C 5.41638 -2.36171 0 0 | M V30 7 C 5.41638 -2.36171 0.0 0 | ||
M V30 8 C 5.1929 -3.29986 0 0 | M V30 8 C 5.1929 -3.29986 0.0 0 | ||
M V30 9 C 6.35765 -2.319 0 0 | M V30 9 C 6.35765 -2.319 0.0 0 | ||
M V30 10 C 6.65796 -3.219 0 0 | M V30 10 C 6.65796 -3.219 0.0 0 | ||
M V30 11 N 5.96236 -6.91006 0 0 | M V30 11 N 5.96236 -6.91006 0.0 0 | ||
M V30 12 C 6.52557 -8.34866 0 0 | M V30 12 C 6.52557 -8.34866 0.0 0 | ||
M V30 13 C 6.72774 -7.40045 0 0 | M V30 13 C 6.72774 -7.40045 0.0 0 | ||
M V30 14 C 5.57823 -8.414 0 0 | M V30 14 C 5.57823 -8.414 0.0 0 | ||
M V30 15 C 5.25713 -7.49888 0 0 | M V30 15 C 5.25713 -7.49888 0.0 0 | ||
M V30 16 N 7.17976 -5.2673 0 0 | M V30 16 N 7.17976 -5.2673 0.0 0 | ||
M V30 17 C 8.73769 -4.71702 0 0 | M V30 17 C 8.73769 -4.71702 0.0 0 | ||
M V30 18 C 7.78706 -4.41879 0 0 | M V30 18 C 7.78706 -4.41879 0.0 0 | ||
M V30 19 C 8.76154 -5.67576 0 0 | M V30 19 C 8.76154 -5.67576 0.0 0 | ||
M V30 20 C 7.85817 -6.01087 0 0 | M V30 20 C 7.85817 -6.01087 0.0 0 | ||
M V30 21 C 4.27637 -3.66264 0 0 | M V30 21 C 4.27637 -3.66264 0.0 0 | ||
M V30 22 C 4.31861 -7.2329 0 0 | M V30 22 C 4.31861 -7.2329 0.0 0 | ||
M V30 23 C 7.64891 -7.02167 0 0 | M V30 23 C 7.64891 -7.02167 0.0 0 | ||
M V30 24 C 7.54636 -3.49084 0 0 | M V30 24 C 7.54636 -3.49084 0.0 0 | ||
M V30 25 C 8.29561 -2.73193 0 0 | M V30 25 C 8.29561 -2.73193 0.0 0 | ||
M V30 26 C 3.52881 -2.97276 0 0 | M V30 26 C 3.52881 -2.97276 0.0 0 | ||
M V30 27 C 3.62675 -7.94422 0 0 | M V30 27 C 3.62675 -7.94422 0.0 0 | ||
M V30 28 C 8.4275 -7.69954 0 0 | M V30 28 C 8.4275 -7.69954 0.0 0 | ||
M V30 29 C 10.1276 -8.05745 0 0 | M V30 29 C 10.1276 -8.05745 0.0 0 | ||
M V30 30 C 9.38492 -7.38899 0 0 | M V30 30 C 9.38492 -7.38899 0.0 0 | ||
M V30 31 C 9.91982 -9.04359 0 0 | M V30 31 C 9.91982 -9.04359 0.0 0 | ||
M V30 32 C 8.21719 -8.68168 0 0 | M V30 32 C 8.21719 -8.68168 0.0 0 | ||
M V30 33 C 8.96753 -9.35638 0 0 | M V30 33 C 8.96753 -9.35638 0.0 0 | ||
M V30 34 C 3.21539 -9.61054 0 0 | M V30 34 C 3.21539 -9.61054 0.0 0 | ||
M V30 35 C 3.90095 -8.89533 0 0 | M V30 35 C 3.90095 -8.89533 0.0 0 | ||
M V30 36 C 2.24988 -9.37049 0 0 | M V30 36 C 2.24988 -9.37049 0.0 0 | ||
M V30 37 C 2.66496 -7.70461 0 0 | M V30 37 C 2.66496 -7.70461 0.0 0 | ||
M V30 38 C 1.97456 -8.41606 0 0 | M V30 38 C 1.97456 -8.41606 0.0 0 | ||
M V30 39 C 1.85568 -2.52951 0 0 | M V30 39 C 1.85568 -2.52951 0.0 0 | ||
M V30 40 C 2.56694 -3.23637 0 0 | M V30 40 C 2.56694 -3.23637 0.0 0 | ||
M V30 41 C 2.11214 -1.56494 0 0 | M V30 41 C 2.11214 -1.56494 0.0 0 | ||
M V30 42 C 3.78342 -2.00311 0 0 | M V30 42 C 3.78342 -2.00311 0.0 0 | ||
M V30 43 C 3.07749 -1.30299 0 0 | M V30 43 C 3.07749 -1.30299 0.0 0 | ||
M V30 44 C 8.75865 -1.03396 0 0 | M V30 44 C 8.75865 -1.03396 0.0 0 | ||
M V30 45 C 8.03592 -1.74666 0 0 | M V30 45 C 8.03592 -1.74666 0.0 0 | ||
M V30 46 C 9.73753 -1.29952 0 0 | M V30 46 C 9.73753 -1.29952 0.0 0 | ||
M V30 47 C 9.28082 -2.99716 0 0 | M V30 47 C 9.28082 -2.99716 0.0 0 | ||
M V30 48 C 9.99807 -2.278 0 0 | M V30 48 C 9.99807 -2.278 0.0 0 | ||
M V30 49 Co 5. | M V30 49 Co 5.98062 -5.38752 0.0 0 | ||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
M V30 1 | M V30 1 1 1 5 | ||
M V30 2 | M V30 2 1 2 3 | ||
M V30 3 | M V30 3 1 3 1 | ||
M V30 4 | M V30 4 2 4 2 | ||
M V30 5 | M V30 5 1 5 4 | ||
M V30 6 1 6 10 | M V30 6 1 6 10 | ||
M V30 7 1 7 8 | M V30 7 1 7 8 | ||
Line 80: | Line 80: | ||
M V30 14 2 14 12 | M V30 14 2 14 12 | ||
M V30 15 1 15 14 | M V30 15 1 15 14 | ||
M V30 16 | M V30 16 1 16 20 | ||
M V30 17 | M V30 17 2 17 18 | ||
M V30 18 | M V30 18 1 18 16 | ||
M V30 19 | M V30 19 1 19 17 | ||
M V30 20 | M V30 20 2 20 19 | ||
M V30 21 1 8 21 | M V30 21 1 8 21 | ||
M V30 22 2 21 5 | M V30 22 2 21 5 | ||
Line 97: | Line 97: | ||
M V30 31 1 22 27 | M V30 31 1 22 27 | ||
M V30 32 1 23 28 | M V30 32 1 23 28 | ||
M V30 33 | M V30 33 2 30 28 | ||
M V30 34 | M V30 34 2 31 29 | ||
M V30 35 | M V30 35 1 28 32 | ||
M V30 36 | M V30 36 1 29 30 | ||
M V30 37 | M V30 37 2 32 33 | ||
M V30 38 | M V30 38 1 33 31 | ||
M V30 39 | M V30 39 1 35 27 | ||
M V30 40 | M V30 40 1 36 34 | ||
M V30 41 | M V30 41 2 27 37 | ||
M V30 42 | M V30 42 2 34 35 | ||
M V30 43 | M V30 43 1 37 38 | ||
M V30 44 | M V30 44 2 38 36 | ||
M V30 45 | M V30 45 1 40 26 | ||
M V30 46 | M V30 46 1 41 39 | ||
M V30 47 | M V30 47 2 26 42 | ||
M V30 48 | M V30 48 2 39 40 | ||
M V30 49 | M V30 49 1 42 43 | ||
M V30 50 | M V30 50 2 43 41 | ||
M V30 51 | M V30 51 1 45 25 | ||
M V30 52 | M V30 52 1 46 44 | ||
M V30 53 | M V30 53 2 25 47 | ||
M V30 54 | M V30 54 2 44 45 | ||
M V30 55 | M V30 55 1 47 48 | ||
M V30 56 | M V30 56 2 48 46 | ||
M V30 57 | M V30 57 1 1 49 | ||
M V30 58 | M V30 58 1 49 16 | ||
M V30 59 8 6 49 | |||
M V30 60 8 49 11 | |||
M V30 END BOND | M V30 END BOND | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles= | |smiles=N12[Co]34~N5C6=C(C7C=CC=CC=7)C7=CC=C(C(C8=CC=CC=C8)=C8C=CC(C(C9=CC=CC=C9)=C1C=CC2=C(C1=CC=CC=C1)C=5C=C6)=N8~3)N74 | ||
|inchi | |inchi=1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-; | ||
|inchikey= | |inchikey=LSZLYWSRWXFMOI-DAJBKUBHSA-N | ||
|width=200 | |width=200 | ||
|height=200 | |height=200 |
Latest revision as of 18:05, 16 December 2024
Properties | |
---|---|
CID | n/a |
CAS | n/a |
IUPAC-Name | n/a |
Abbreviation | n/a |
Trivialname | n/a |
Exact mass | 387.931932284 |
Molecular formula | C12H12Cl2N2O2Ru |
LogP | n/a |
Has vendors | n/a |
Molecular role | n/a |
Synonyms | n/a |
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Belongs to molecule collection: Molecule collection 100481