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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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Ir
Os
Re
Rh
Ru
Ox. State
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Donor atoms
Has 3D struct
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#6158
Re(1)
donors: {"N": 2, "O": 3}
COC(=O)c1ccnc(-c2cc(C(=O)OC)ccn2)c1.O.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6157
Re(1)
donors: {"N": 2, "O": 3}
COc1ccnc(-c2cc(OC)ccn2)c1.O.[C-]#[O+].[C-]#[O+].[C-]#[O+]
10 meas.
MOL
3D
#6156
Re(1)
donors: {"N": 2, "O": 3}
Cc1ccnc(-c2cc(C)ccn2)c1.O.[C-]#[O+].[C-]#[O+].[C-]#[O+]
10 meas.
MOL
3D
#6155
Re(1)
donors: {"O": 3, "N": 2}
O.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccccn2)nc1
7 meas.
MOL
3D
#6154
Re(1)
donors: {"N": 4, "O": 3}
Cc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)sc1C.O.[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6153
Re(1)
donors: {"N": 5, "O": 3}
Brc1csc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)n1.O.[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6152
Re(1)
donors: {"O": 3, "N": 4}
O.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc2sc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2c1
2 meas.
MOL
3D
#6151
Re(1)
donors: {"O": 3, "N": 4}
O.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc2c(c1)Cc1cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)ccc1-2
2 meas.
MOL
3D
#6150
Re(1)
donors: {"O": 3, "N": 4}
O.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)cc1
2 meas.
MOL
3D
#6149
Re(1)
donors: {"N": 5, "O": 3}
COc1ccc2[nH]cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1.O.[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6148
Re(1)
donors: {"O": 3, "N": 5}
O.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c[nH]c2c1
2 meas.
MOL
3D
#6147
Re(1)
donors: {"N": 5, "O": 3}
COc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(OC)n1.O.[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6146
Re(1)
donors: {"O": 3, "N": 5}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(CN(Cc2ccccn2)Cc2cccc(-c3ccccn3)n2)nc1
5 meas.
MOL
3D
#6145
Re(1)
donors: {"O": 3, "N": 5}
[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(CN(Cc2ccccn2)Cc2cccc(-c3ccccn3)n2)nc1
5 meas.
MOL
3D
#6144
Re(1)
donors: {"N": 5, "O": 3}
CCN(CC)CCN(CCN(CC)CC)Cc1cccc(-c2ccccn2)n1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6143
Re(1)
donors: {"N": 3, "O": 3}
CC(C)CN(Cc1cccc(-c2ccccn2)n1)CC(C)C.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6142
Re(1)
donors: {"N": 3, "O": 3}
CC(C)N(Cc1cccc(-c2ccccn2)n1)C(C)C.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
10 meas.
MOL
3D
#6141
Re(1)
donors: {"N": 3, "O": 3}
CCN(CC)Cc1cccc(-c2ccccn2)n1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6140
Re(1)
donors: {"N": 2, "O": 3}
O=C1C(=O)c2cccnc2-c2ncccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6139
Re(1)
donors: {"N": 5, "O": 3}
CCCCn1c(-c2nc3ccccc3s2)nc2cc(C(=O)OC)ccc21.CN(C)c1ccncc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6138
Re(1)
donors: {"N": 5, "O": 3}
CCCCn1c(-c2ccc3ccccc3n2)nc2cc(C(=O)OC)ccc21.CN(C)c1ccncc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6137
Re(1)
donors: {"N": 5, "O": 3}
CCCCn1c(-c2ccccn2)nc2cc(C(=O)OC)ccc21.CN(C)c1ccncc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6136
Re(1)
donors: {"N": 4, "O": 3}
CCCCn1c(-c2nc3ccccc3s2)nc2cc(C(=O)OC)ccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
3 meas.
MOL
3D
#6135
Re(1)
donors: {"N": 4, "O": 3}
CCCCn1c(-c2ccc3ccccc3n2)nc2cc(C(=O)OC)ccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
3 meas.
MOL
3D
#6134
Re(1)
donors: {"N": 4, "O": 3}
CCCCn1c(-c2ccccn2)nc2cc(C(=O)OC)ccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
3 meas.
MOL
3D
#6133
Re(1)
donors: {"N": 3, "O": 3}
CCCCn1c(-c2nc3ccccc3s2)nc2cc(C(=O)OC)ccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6132
Re(1)
donors: {"N": 3, "O": 3}
CCCCn1c(-c2ccc3ccccc3n2)nc2cc(C(=O)OC)ccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6131
Re(1)
donors: {"N": 3, "O": 3}
CCCCn1c(-c2ccccn2)nc2cc(C(=O)OC)ccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6130
Re(1)
donors: {"N": 4, "O": 2}
Nc1nc(Nc2ccccc2)nc(-c2ccccn2)n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6129
Ir(3)
donors: {"P": 1}
Cc1c(C)c(C)[c-](C)c1C.O=C(O)CCP(CCC(=O)O)CCC(=O)O.[Cl-].[Cl-]
7 meas.
MOL
3D
#6128
Ir(3)
donors: {"N": 4}
Cc1c(C)c(C)[c-](C)c1C.O=C(CCCCCCC(=O)Nc1ccc(NC(=S)c2ccccn2)cc1)NO.[Cl-]
4 meas.
MOL
3D
#6127
Ir(3)
donors: {"N": 3}
Cc1c(C)c(C)[c-](C)c1C.N/C(=N\O)c1ccccn1.[Cl-]
2 meas.
MOL
3D
#6126
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.O/N=C/c1ccccn1.[Cl-]
4 meas.
MOL
3D
#6125
Ir(3)
donors: {"N": 2}
CCc1cccc(CC)c1/N=C(\C)C(C)([N-]c1c(CC)cccc1CC)C(=O)OC.Cc1c(C)c(C)[c-](C)c1C
3 meas.
MOL
3D
#6124
Ir(3)
donors: {"N": 4}
Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1ccc2cccnc2n1
2 meas.
MOL
3D
#6123
Ir(3)
donors: {"N": 4}
Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(Cl)c2cccnc2n1
2 meas.
MOL
3D
#6122
Ir(3)
donors: {"N": 6}
Cc1ccnc(-c2cc(COc3ccccc3)ccn2)c1.[c-]1cccc2ccc3nc4ccccc4nc3c12.[c-]1cccc2ccc3nc4ccccc4nc3c12
3 meas.
MOL
3D
#6121
Ir(3)
donors: {"N": 8}
[c-]1cccc2c1c1ncccc1c1nc3cc4ccccc4cc3nc21.[c-]1cccc2c1c1ncccc1c1nc3cc4ccccc4cc3nc21.c1ccc(-c2ccccn2)nc1
5 meas.
MOL
3D
#6120
Ir(3)
donors: {"N": 8}
[c-]1cccc2c1c1ncccc1c1nc3ccccc3nc21.[c-]1cccc2c1c1ncccc1c1nc3ccccc3nc21.c1ccc(-c2ccccn2)nc1
5 meas.
MOL
3D
#6119
Ir(3)
donors: {"O": 1, "N": 3}
Cc1ccc2c(Cl)cc(Cl)c([O-])c2n1.O=Cc1c[c-]c(-c2ccccn2)cc1.O=Cc1c[c-]c(-c2ccccn2)cc1
4 meas.
MOL
3D
#6118
Ir(3)
donors: {"N": 7, "P": 1}
C1N2CN3CN1CP(C2)C3.Cc1c(C)c(C)[c-](C)c1C.c1ccc2cc3nc4c5cccnc5c5ncccc5c4nc3cc2c1
2 meas.
MOL
3D
#6117
Ir(3)
donors: {"N": 4}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc2cc3nc4c5cccnc5c5ncccc5c4nc3cc2c1
2 meas.
MOL
3D
#6116
Ir(3)
donors: {"N": 7}
Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.c1ccc(-c2nc3ccccc3[nH]2)nc1
4 meas.
MOL
3D
#6115
Ir(3)
donors: {"N": 8}
Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.c1c[nH]c(-c2ncc[nH]2)n1
4 meas.
MOL
3D
#6114
Ir(3)
donors: {"N": 6}
Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.O=C(c1ccccn1)c1ccccn1
4 meas.
MOL
3D
#6113
Ir(3)
donors: {"P": 1}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].[c-]1cc2cccc3ccc4ccc(P(c5ccccc5)c5ccccc5)c1c4c23
3 meas.
MOL
3D
#6112
Ir(3)
donors: {"N": 4}
COc1ccc2cc(C(C)C(=O)OCc3ccnc(-c4cc(COC(=O)C(C)c5ccc6cc(OC)ccc6c5)ccn4)c3)ccc2c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2...
5 meas.
MOL
3D
#6111
Ir(3)
donors: {"N": 4}
COc1ccc2cc(C(C)C(=O)OCc3ccnc(-c4cc(COC(=O)C(C)c5ccc6cc(OC)ccc6c5)ccn4)c3)ccc2c1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
5 meas.
MOL
3D
#6110
Ir(3)
donors: {"N": 4}
COc1ccc2cc(C(C)C(=O)OCc3ccnc(-c4cc(COC(=O)C(C)c5ccc6cc(OC)ccc6c5)ccn4)c3)ccc2c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn...
5 meas.
MOL
3D
#6109
Ir(3)
donors: {"O": 1, "N": 2}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].[O-]/C(=N\c1c(-c2ccccc2)cccc1-c1ccccc1)c1ccccn1
3 meas.
MOL
3D
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19/142 (7058 total)