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D-MPNN
Coordination Complexes
7058 complexes in database
7058
Total
4834
Ru
1295
Ir
339
Rh
337
Os
253
Re
Metal
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Os
Re
Rh
Ru
Ox. State
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Donor atoms
Has 3D struct
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#4958
Ir(3)
donors: {"N": 5}
CCNC(=O)c1ccnc(-c2cc(C)ccn2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#4957
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1nnc(-c2ccccc2)nn1.[c-]1ccccc1-c1nnc(-c2ccccc2)nn1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1
1 meas.
MOL
3D
#4956
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1nnc(-c2ccccc2)nn1.[c-]1ccccc1-c1nnc(-c2ccccc2)nn1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
1 meas.
MOL
3D
#4955
Ir(3)
donors: {"N": 6}
NCCN.[c-]1ccccc1-c1nnc(-c2ccccc2)nn1.[c-]1ccccc1-c1nnc(-c2ccccc2)nn1
1 meas.
MOL
3D
#4954
Ir(3)
donors: {"N": 6}
O=C(OCCN1C(=O)C=CC1=O)c1cccnc1.O=C(OCCN1C(=O)C=CC1=O)c1cccnc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#4953
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc(-c2ccccn2)nc1
6 meas.
MOL
3D
#4952
Ir(3)
donors: {"N": 4}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccnc(-c4cc(-c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6...
3 meas.
MOL
3D
#4951
Ir(3)
donors: {"N": 4}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccnc(-c4ccccn4)c3)cc2)c2ccccc2)cc1
3 meas.
MOL
3D
#4950
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccnc(-c4cc(-c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)ccn4)c3)c...
3 meas.
MOL
3D
#4949
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccnc(-c4ccccn4)c3)cc2)c2ccccc2)cc1
3 meas.
MOL
3D
#4948
Ir(3)
donors: {"N": 3}
Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.c1ccncc1.c1cnc2c(c1)ccc1cccnc12
2 meas.
MOL
3D
#4947
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[I-].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#4946
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[Br-].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#4945
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[Cl-].c1cnc2c(c1)ccc1cccnc12
3 meas.
MOL
3D
#4944
Ir(3)
donors: {"N": 3}
Cc1c(C)c(C)[c-](C)c1C.c1ccncc1.c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#4943
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.[I-].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#4942
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.[Br-].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#4941
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1cnc2c(c1)ccc1cccnc12
2 meas.
MOL
3D
#4940
Ir(3)
donors: {"N": 2}
C/C(=N\c1c(C)cccc1C)[n+]1[c-]n(C(C)C)cc1.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[Cl-]
2 meas.
MOL
3D
#4939
Ir(3)
donors: {"N": 2}
CCn1[c-][n+](/C(C)=N/c2c(C)cccc2C)cc1.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[Cl-]
2 meas.
MOL
3D
#4938
Ir(3)
donors: {"N": 2}
C/C(=N\c1c(C)cccc1C)[n+]1[c-]n(C)cc1.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[Cl-]
3 meas.
MOL
3D
#4937
Ir(3)
donors: {"N": 2}
C/C(=N\c1c(C(C)C)cccc1C(C)C)[n+]1[c-]n(C(C)C)cc1.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[Cl-]
2 meas.
MOL
3D
#4936
Ir(3)
donors: {"N": 2}
CCn1[c-][n+](/C(C)=N/c2c(C(C)C)cccc2C(C)C)cc1.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[Cl-]
2 meas.
MOL
3D
#4935
Ir(3)
donors: {"N": 2}
C/C(=N\c1c(C(C)C)cccc1C(C)C)[n+]1[c-]n(C)cc1.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[Cl-]
2 meas.
MOL
3D
#4934
Ir(3)
donors: {"N": 1}
Cc1c(C)c(C)[c-](C)c1C.Cn1[c-][n+](C(c2[c-]cccc2)c2ccccc2)c2ccccc21.[Cl-]
1 meas.
MOL
3D
#4933
Ir(3)
donors: {"N": 1}
Cc1c(C)c(C)[c-](C)c1C.Cn1[c-][n+](C(c2[c-]cccc2)c2ccccc2)cc1.[Cl-]
1 meas.
MOL
3D
#4932
Ir(3)
donors: {"N": 1}
Cc1c(C)c(C)[c-](C)c1C.Cn1[c-][n+](Cc2[c-]cccc2)c2ccccc21.[Cl-]
1 meas.
MOL
3D
#4931
Ir(3)
donors: {"N": 1}
Cc1c(C)c(C)[c-](C)c1C.Cn1[c-][n+](Cc2[c-]cccc2)cc1.[Cl-]
1 meas.
MOL
3D
#4930
Ir(3)
donors: {"N": 6}
CCCC[n+]1[c-]n(Cn2[c-][n+](CCCC)cc2)cc1.[c-]1cccc2c1c1nc3ccccc3nc1c1ccccc21.[c-]1cccc2c1c1nc3ccccc3nc1c1ccccc21
5 meas.
MOL
3D
#4929
Ir(3)
donors: {"N": 6}
C[n+]1[c-]n(Cn2[c-][n+](C)cc2)cc1.[c-]1cccc2c1c1nc3ccccc3nc1c1ccccc21.[c-]1cccc2c1c1nc3ccccc3nc1c1ccccc21
5 meas.
MOL
3D
#4928
Ir(3)
donors: {"N": 6}
Clc1cc(Cl)c(Cl)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
9 meas.
MOL
3D
#4927
Ir(3)
donors: {"N": 6}
Clc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1Cl.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
9 meas.
MOL
3D
#4926
Ir(3)
donors: {"N": 6}
Clc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
9 meas.
MOL
3D
#4925
Ir(3)
donors: {"N": 8}
CN1CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CC1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
5 meas.
MOL
3D
#4924
Ir(3)
donors: {"N": 8}
CN1CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CC1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#4923
Ir(3)
donors: {"N": 8}
CN1CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CC1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
6 meas.
MOL
3D
#4922
Ir(3)
donors: {"N": 5}
Nc1cc2cccnc2c2ncccc12.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
6 meas.
MOL
3D
#4921
Ir(3)
donors: {"N": 5}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Nc1cc2cccnc2c2ncccc12
6 meas.
MOL
3D
#4920
Ir(3)
donors: {"N": 5}
Nc1cc2cccnc2c2ncccc12.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
6 meas.
MOL
3D
#4919
Ir(3)
donors: {"N": 5}
Nc1cc2cccnc2c2ncccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
6 meas.
MOL
3D
#4918
Ir(3)
donors: {"N": 6}
Clc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
5 meas.
MOL
3D
#4917
Ir(3)
donors: {"N": 6}
Clc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#4916
Ir(3)
donors: {"N": 6}
Clc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#4915
Ir(3)
donors: {"N": 4}
OCc1ccnc(-c2cc(CO)ccn2)c1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
18 meas.
MOL
3D
#4914
Ir(3)
donors: {"N": 4}
OCc1ccnc(-c2cc(CO)ccn2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
24 meas.
MOL
SDF
PDB
XYZ
3D
#4913
Ir(3)
donors: {"N": 7}
Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
5 meas.
MOL
3D
#4912
Ir(3)
donors: {"N": 7}
Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#4911
Ir(3)
donors: {"N": 7}
Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#4910
Ir(3)
donors: {"N": 8}
Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2nsnc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
6 meas.
MOL
3D
#4909
Ir(3)
donors: {"N": 8}
Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2nsnc12.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
6 meas.
MOL
3D
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43/142 (7058 total)