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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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#6258
Re(1)
donors: {"N": 4, "O": 3}
NCc1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
4 meas.
MOL
3D
#6257
Re(1)
donors: {"N": 3, "O": 3}
ClCc1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
4 meas.
MOL
3D
#6256
Re(1)
donors: {"N": 3, "O": 3}
OCc1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
4 meas.
MOL
3D
#6255
Re(1)
donors: {"O": 3, "N": 3}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccncc1
4 meas.
MOL
3D
#6254
Re(1)
donors: {"N": 4, "O": 3}
NCc1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
4 meas.
MOL
3D
#6253
Re(1)
donors: {"N": 3, "O": 3}
ClCc1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
4 meas.
MOL
3D
#6252
Re(1)
donors: {"N": 3, "O": 3}
OCc1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
4 meas.
MOL
3D
#6251
Re(1)
donors: {"N": 2, "O": 3}
CCCCn1[c-][n+](-c2ccccn2)cc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6250
Re(1)
donors: {"N": 4, "O": 3}
COc1ccc2c(c1)c(CC(=O)NCCCn1[c-][n+](-c3ccccn3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6249
Re(1)
donors: {"N": 3, "O": 3}
COc1ccc2c(c1)c(CC(=O)OCCCn1[c-][n+](-c3ccccn3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6248
Re(1)
donors: {"N": 5, "O": 3}
CCNC(=O)c1ccnc(-c2cc(C)ccn2)c1.Nc1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6247
Re(1)
donors: {"N": 5, "O": 3}
CCNC(=O)c1cncc(N)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
1 meas.
MOL
3D
#6246
Re(1)
donors: {"N": 5, "O": 3}
CCNC(=O)c1cncc(N)c1.Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6245
Re(1)
donors: {"N": 5, "O": 3}
CCNC(=O)c1cncc(N)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#6244
Re(1)
donors: {"N": 4, "O": 3}
NCCCN(Cc1ccc2ccccc2n1)c1ccc2ccccc2n1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
7 meas.
MOL
3D
#6243
Re(1)
donors: {"O": 2, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc2c(c1)[nH]c1cnccc12.c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
1 meas.
MOL
3D
#6242
Re(1)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc2c(c1)[nH]c1cnccc12.c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#6241
Re(1)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccccn2)nc1.c1ccc2c(c1)[nH]c1cnccc12
1 meas.
MOL
3D
#6240
Re(2)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].c1ccc2c(c1)[nH]c1cnccc12.c1ccc2c(c1)[nH]c1cnccc12
1 meas.
MOL
3D
#6239
Re(1)
donors: {"N": 3, "O": 3}
C1CSCCN1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#6238
Re(1)
donors: {"N": 3, "O": 3}
C1COCCN1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#6237
Re(1)
donors: {"N": 3, "O": 3}
C1CCNCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#6236
Re(1)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc2nc(-c3nccc4c3[nH]c3ccccc34)ccc2c1.c1ccncc1
5 meas.
MOL
3D
#6235
Re(1)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2nccc3c2[nH]c2ccccc23)nc1.c1ccncc1
5 meas.
MOL
3D
#6234
Re(1)
donors: {"O": 3, "N": 5}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.c1ccncc1
4 meas.
MOL
3D
#6233
Re(1)
donors: {"O": 3, "N": 3}
[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc2c(c1)c1cccnc1c1ncccc21.c1ccncc1
4 meas.
MOL
3D
#6232
Re(1)
donors: {"N": 5, "O": 3}
CCNC(=S)Nc1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
4 meas.
MOL
3D
#6231
Re(1)
donors: {"N": 5, "O": 3}
CCNC(=S)Nc1cccnc1.Cc1cc2ccc3cc(C)c(C)nc3c2nc1C.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6230
Re(1)
donors: {"N": 5, "O": 3}
CCNC(=S)Nc1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#6229
Re(1)
donors: {"N": 4, "O": 1}
OC[C@H]1O[C@H](Oc2ccc(NC(=S)NCCCCCCNC(=S)Nc3cccnc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2...
4 meas.
MOL
3D
#6228
Re(1)
donors: {"N": 4, "O": 1}
Cc1cc2ccc3cc(C)c(C)nc3c2nc1C.OC[C@H]1O[C@H](Oc2ccc(NC(=S)NCCCCCCNC(=S)Nc3cccnc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[C-]#[O+]....
1 meas.
MOL
3D
#6227
Re(1)
donors: {"N": 4, "O": 1}
OC[C@H]1O[C@H](Oc2ccc(NC(=S)NCCCCCCNC(=S)Nc3cccnc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c...
1 meas.
MOL
3D
#6226
Re(1)
donors: {"N": 4, "O": 1}
CCNC(=S)Nc1cncc(C(=O)NCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c...
1 meas.
MOL
3D
#6225
Re(1)
donors: {"N": 4, "O": 1}
CCNC(=S)Nc1cncc(C(=O)NCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1.Cc1cc2ccc3cc(C)c(C)nc3c2nc1C.[C-]#[O+].[C-]#[O+].[C...
1 meas.
MOL
3D
#6224
Re(1)
donors: {"N": 4, "O": 1}
CCNC(=S)Nc1cncc(C(=O)NCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc1...
1 meas.
MOL
3D
#6223
Re(1)
donors: {"N": 3, "O": 3}
CCCCCCN(CCCCCC)C(=O)N/N=C\c1ccccc1O.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6222
Re(1)
donors: {"N": 3, "O": 3}
O=C(N/N=C\c1ccccc1O)N1c2ccccc2CCc2ccccc21.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6221
Re(1)
donors: {"N": 3, "O": 3}
O=C(N/N=C\c1ccccc1O)N(Cc1ccccc1)Cc1ccccc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6220
Re(1)
donors: {"N": 3, "O": 3}
CCCCN(CCCC)C(=O)N/N=C\c1ccccc1O.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6219
Re(1)
donors: {"N": 3, "O": 3}
O=C(N/N=C\c1ccccc1O)N(c1ccccc1)c1ccccc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6218
Re(1)
donors: {"N": 3, "O": 3}
CN(C(=O)N/N=C\c1ccccc1O)c1ccccc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6217
Re(1)
donors: {"O": 3, "N": 3}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].c1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccccn3)n2)nc1
3 meas.
MOL
3D
#6216
Re(1)
donors: {"O": 3, "N": 3}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].c1ccc(-c2cc(-c3c4ccccc4cc4ccccc34)cc(-c3ccccn3)n2)nc1
3 meas.
MOL
3D
#6215
Re(1)
donors: {"O": 3, "N": 3}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
3 meas.
MOL
3D
#6214
Re(1)
donors: {"N": 3, "O": 3}
Nc1cc2cccnc2c2ncccc12.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6213
Re(1)
donors: {"O": 4, "N": 2}
O=[N+]([O-])c1cc2cccnc2c2ncccc12.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6212
Re(1)
donors: {"O": 3, "N": 2}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].c1cnc2c(c1)ccc1cccnc12
3 meas.
MOL
3D
#6211
Re(1)
donors: {"N": 2, "O": 3}
BrCc1cccc(-c2ccccn2)n1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6210
Re(1)
donors: {"N": 2, "O": 3}
FC(F)c1ccc(-c2ccccn2)nc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
#6209
Re(1)
donors: {"N": 2, "O": 3}
Cc1ccc(-c2ccccn2)nc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
5 meas.
MOL
3D
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17/142 (7058 total)