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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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#6208
Re(1)
donors: {"N": 2, "O": 3}
OCc1ccc(-c2ccccn2)nc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6207
Re(1)
donors: {"N": 2, "O": 3}
ClCc1ccc(-c2ccccn2)nc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6206
Re(1)
donors: {"N": 2, "O": 3}
BrCc1ccc(-c2ccccn2)nc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6205
Re(1)
donors: {"N": 2, "O": 3}
FC(F)c1cccc(-c2ccccn2)n1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6204
Re(1)
donors: {"N": 2, "O": 3}
Cc1cccc(-c2ccccn2)n1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6203
Re(1)
donors: {"N": 2, "O": 3}
OCc1cccc(-c2ccccn2)n1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6202
Re(1)
donors: {"N": 2, "O": 3}
ClCc1cccc(-c2ccccn2)n1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6201
Re(1)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].c1ccc2cc3c(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cccc3cc2c1
3 meas.
MOL
3D
#6200
Re(1)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cccc2c1
3 meas.
MOL
3D
#6199
Re(1)
donors: {"N": 4, "O": 3}
Clc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6198
Re(1)
donors: {"N": 4, "O": 3}
Fc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6197
Re(1)
donors: {"N": 4, "O": 3}
Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6196
Re(1)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
3 meas.
MOL
3D
#6195
Re(1)
donors: {"S": 1, "O": 3, "N": 2}
COC(=O)CC([S-])c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
3 meas.
MOL
3D
#6194
Re(1)
donors: {"S": 1, "O": 3, "N": 2}
COC(=O)C(C)[S-].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
3 meas.
MOL
3D
#6193
Re(1)
donors: {"S": 1, "O": 3, "N": 2}
COC(=O)CC(C)[S-].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccccn2)nc1
3 meas.
MOL
3D
#6192
Re(1)
donors: {"S": 1, "O": 3, "N": 2}
COC(=O)C(C)[S-].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccccn2)nc1
3 meas.
MOL
3D
#6191
Re(1)
donors: {"O": 4, "N": 3}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-]c1ccc(Cl)c2cccnc12.c1ccc(-c2cc[nH]n2)cc1
10 meas.
MOL
3D
#6190
Re(1)
donors: {"N": 3, "O": 4}
Cc1cc(C)[nH]n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-]c1ccc(Cl)c2cccnc12
10 meas.
MOL
3D
#6189
Re(1)
donors: {"N": 3, "O": 4}
Cc1ncc[nH]1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-]c1ccc(Cl)c2cccnc12
10 meas.
MOL
3D
#6188
Re(1)
donors: {"O": 4, "N": 3}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-]c1ccc(Cl)c2cccnc12.c1c[nH]cn1
10 meas.
MOL
3D
#6187
Re(1)
donors: {"O": 4, "N": 3}
Cc1ccc2cccc([O-])c2n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2cc[nH]n2)cc1
10 meas.
MOL
3D
#6186
Re(1)
donors: {"N": 3, "O": 4}
Cc1cc(C)[nH]n1.Cc1ccc2cccc([O-])c2n1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
8 meas.
MOL
3D
#6185
Re(1)
donors: {"O": 4, "N": 3}
Cc1ccc2cccc([O-])c2n1.Cc1ncc[nH]1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
10 meas.
MOL
3D
#6184
Re(1)
donors: {"O": 4, "N": 3}
Cc1ccc2cccc([O-])c2n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1c[nH]cn1
9 meas.
MOL
3D
#6183
Re(1)
donors: {"O": 4, "N": 3}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-]c1cccc2cccnc12.c1ccc(-c2cc[nH]n2)cc1
10 meas.
MOL
3D
#6182
Re(1)
donors: {"N": 3, "O": 4}
Cc1cc(C)[nH]n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-]c1cccc2cccnc12
10 meas.
MOL
3D
#6181
Re(1)
donors: {"N": 3, "O": 4}
Cc1ncc[nH]1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-]c1cccc2cccnc12
10 meas.
MOL
3D
#6180
Re(1)
donors: {"O": 4, "N": 3}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-]c1cccc2cccnc12.c1c[nH]cn1
10 meas.
MOL
3D
#6179
Re(1)
donors: {"N": 4, "O": 2}
CCNC(=S)Nc1cncc(C(=O)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cc1ccnc(-c2cc(C)ccn2)c1.[C-]#[O+]....
1 meas.
MOL
3D
#6178
Re(1)
donors: {"N": 5, "O": 3}
Cc1ccnc(-c2cc(C)ccn2)c1.Nc1cncc(C(=O)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.[C-]#[O+].[C-]#[O+...
1 meas.
MOL
3D
#6177
Re(1)
donors: {"O": 3, "N": 3}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1.c1cnc2c(c1)ccc1cccnc12
12 meas.
MOL
3D
#6176
Re(1)
donors: {"N": 4, "O": 3}
CCNC(=O)c1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
6 meas.
MOL
3D
#6175
Re(1)
donors: {"N": 4, "O": 3}
O=C(NC[C@@]1(O)OC(O)(CO)[C@@H](O)[C@@H]1O)c1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)...
6 meas.
MOL
3D
#6174
Re(1)
donors: {"N": 3, "Cl": 1, "O": 3}
Cc1ccc2ccc3ccc(C)nc3c2n1.[C-]#[N+]c1ccc(Cl)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6173
Re(1)
donors: {"N": 3, "O": 4}
Cc1ccc2ccc3ccc(C)nc3c2n1.[C-]#[N+]c1ccc(OC)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6172
Re(1)
donors: {"N": 3, "O": 3}
Cc1ccc2ccc3ccc(C)nc3c2n1.[C-]#[N+]c1cc(C)cc(C)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6171
Re(1)
donors: {"N": 3, "O": 3}
Cc1ccc2ccc3ccc(C)nc3c2n1.[C-]#[N+]c1c(C)cccc1C.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6170
Re(1)
donors: {"N": 3, "O": 3}
CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.[C-]#[N+]c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6169
Re(1)
donors: {"N": 3, "O": 3}
FC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1.[C-]#[N+]c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6168
Re(1)
donors: {"N": 3, "O": 3}
COc1ccnc(-c2cc(OC)ccn2)c1.[C-]#[N+]c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6167
Re(1)
donors: {"N": 3, "O": 3}
Cc1ccnc(-c2cc(C)ccn2)c1.[C-]#[N+]c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6166
Re(1)
donors: {"N": 3, "O": 3}
[C-]#[N+]c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccccn2)nc1
1 meas.
MOL
3D
#6165
Re(1)
donors: {"N": 3, "O": 3}
[C-]#[N+]c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#6164
Re(1)
donors: {"N": 3, "O": 3}
Cc1ccc2ccc3ccc(C)nc3c2n1.[C-]#[N+]c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
13 meas.
MOL
3D
#6163
Re(1)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
5 meas.
MOL
3D
#6162
Re(1)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cc(CCc2ccncc2)ccn1.c1cnc2c(c1)ccc1cccnc12
5 meas.
MOL
3D
#6161
Re(1)
donors: {"O": 3, "N": 2}
O.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
1 meas.
MOL
3D
#6160
Re(1)
donors: {"N": 2, "O": 3}
Cc1ccc2ccc3ccc(C)nc3c2n1.O.[C-]#[O+].[C-]#[O+].[C-]#[O+]
19 meas.
MOL
3D
#6159
Re(1)
donors: {"O": 3, "N": 2}
O.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
6 meas.
MOL
3D
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18/142 (7058 total)