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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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#6358
Re(2)
donors: {"N": 5, "O": 3}
Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C.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+].[...
1 meas.
MOL
3D
#6357
Re(2)
donors: {"N": 5, "O": 3}
CCNC(=O)c1cncc(N)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#6356
Re(2)
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.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cn...
1 meas.
MOL
3D
#6355
Re(2)
donors: {"N": 5, "O": 3}
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+].[C-]#[O+].c1cnc2c(c1)c...
1 meas.
MOL
3D
#6354
Re(2)
donors: {"N": 4, "O": 1}
O=C(NCCCc1ccncc1)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)...
3 meas.
MOL
3D
#6353
Re(2)
donors: {"N": 4, "O": 1}
Cc1ccnc2c1ccc1c(C)ccnc12.O=C(NCCCc1ccncc1)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6352
Re(2)
donors: {"N": 4, "O": 1}
O=C(NCCCc1ccncc1)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
3 meas.
MOL
3D
#6351
Re(1)
donors: {"N": 3, "O": 3}
C#Cc1cccnc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#6350
Re(1)
donors: {"N": 3, "O": 3}
Nc1cc(/N=C/c2ccc[nH]2)ccc1Cl.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6349
Re(1)
donors: {"N": 4, "O": 3}
C#Cc1cncn1C.C[n+]1[c-]n(-c2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6348
Re(1)
donors: {"N": 3, "O": 3}
C#Cc1ccncc1.C[n+]1[c-]n(-c2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6347
Re(1)
donors: {"N": 3, "O": 3}
C#Cc1cccnc1.C[n+]1[c-]n(-c2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6346
Re(1)
donors: {"N": 3, "O": 4}
Cc1ccc2nc(-c3ccc(N(C)CCOCCCCSCCNCC(=O)[O-])cc3)sc2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6345
Re(1)
donors: {"N": 3, "O": 4}
CN(CCOCCCCSCCNCC(=O)[O-])c1ccc(-c2nc3ccccc3s2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6344
Re(1)
donors: {"N": 3, "O": 4}
Cc1ccc2nc(-c3ccc(N(C)CCSCCNCC(=O)[O-])cc3)sc2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6343
Re(1)
donors: {"N": 3, "O": 4}
CN(CCSCCNCC(=O)[O-])c1ccc(-c2nc3ccccc3s2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6342
Re(1)
donors: {"N": 3, "O": 3}
O=C(O)CCCCN(Cc1cc2ccccc2cn1)Cc1ccc2ccccc2n1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6341
Re(1)
donors: {"N": 4, "O": 3}
Cc1ccc2ccc3ccc(C)nc3c2n1.Cn1cc[nH]c1=[Se].[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6340
Re(1)
donors: {"N": 4, "O": 3}
Cc1ccc2ccc3ccc(C)nc3c2n1.Cn1cc[nH]c1=S.[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6339
Re(1)
donors: {"N": 4, "O": 3}
Cn1cc[nH]c1=[Se].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
2 meas.
MOL
3D
#6338
Re(1)
donors: {"N": 4, "O": 3}
Cn1cc[nH]c1=S.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
2 meas.
MOL
3D
#6337
Re(1)
donors: {"N": 4, "O": 3}
Cn1cc[nH]c1=[Se].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#6336
Re(1)
donors: {"N": 4, "O": 3}
Cn1cc[nH]c1=S.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#6335
Re(2)
donors: {"N": 3, "O": 3}
OCc1ccncc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
5 meas.
MOL
3D
#6334
Re(1)
donors: {"N": 3, "O": 3}
OCc1ccncc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
5 meas.
MOL
3D
#6333
Re(2)
donors: {"N": 3, "O": 3}
C[C@@H]1[C@@H](OC(=O)CCC(=O)OCc2ccncc2)O[C@H]2O[C@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@]24OO3.[C-]#[O+].[C-]#[O+].[C-]#[O+...
5 meas.
MOL
3D
#6332
Re(2)
donors: {"N": 3, "O": 3}
C[C@@H]1[C@@H](OC(=O)CCC(=O)OCc2ccncc2)O[C@H]2O[C@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@]24OO3.[C-]#[O+].[C-]#[O+].[C-]#[O+...
5 meas.
MOL
3D
#6331
Re(1)
donors: {"N": 4, "O": 3}
Clc1ccc2c(NCCC/N=C/c3ccc4ccccc4n3)ccnc2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6330
Re(1)
donors: {"N": 4, "O": 3}
Clc1ccc2c(NCCC/N=C/c3ccccn3)ccnc2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6329
Re(1)
donors: {"O": 5, "N": 1}
CO.O=C([O-])c1ncccc1C(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6328
Re(1)
donors: {"O": 4, "N": 3}
O=C([O-])c1ncccc1C(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1c[nH]cn1
3 meas.
MOL
3D
#6327
Re(1)
donors: {"O": 4, "N": 2}
O=C([O-])c1ncccc1C(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
3 meas.
MOL
3D
#6326
Re(1)
donors: {"O": 4, "N": 3}
O=C([O-])c1ncccc1C(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cn[nH]c1
3 meas.
MOL
3D
#6325
Re(1)
donors: {"O": 4, "N": 1}
O.O=C([O-])c1ncccc1C(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6324
Re(1)
donors: {"O": 5, "N": 1}
CO.O=C([O-])c1ncc(F)cc1F.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6323
Re(1)
donors: {"O": 4, "N": 3}
O=C([O-])c1ncc(F)cc1F.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1c[nH]cn1
3 meas.
MOL
3D
#6322
Re(1)
donors: {"O": 4, "N": 2}
O=C([O-])c1ncc(F)cc1F.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
3 meas.
MOL
3D
#6321
Re(1)
donors: {"O": 4, "N": 3}
O=C([O-])c1ncc(F)cc1F.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cn[nH]c1
3 meas.
MOL
3D
#6320
Re(1)
donors: {"O": 4, "N": 1}
O.O=C([O-])c1ncc(F)cc1F.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6319
Re(1)
donors: {"O": 5, "N": 1}
CO.O=C([O-])c1ccccn1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6318
Re(1)
donors: {"O": 4, "N": 3}
O=C([O-])c1ccccn1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1c[nH]cn1
3 meas.
MOL
3D
#6317
Re(1)
donors: {"O": 4, "N": 2}
O=C([O-])c1ccccn1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
3 meas.
MOL
3D
#6316
Re(1)
donors: {"O": 4, "N": 3}
O=C([O-])c1ccccn1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cn[nH]c1
3 meas.
MOL
3D
#6315
Re(1)
donors: {"O": 4, "N": 1}
O.O=C([O-])c1ccccn1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6314
Re(1)
donors: {"N": 2, "O": 3}
Cc1ccc2oc(=O)cc(OCCO/N=C/Cc3ccccn3)c2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6313
Re(1)
donors: {"N": 2, "O": 3}
O=c1cc(OCCO/N=C/Cc2ccccn2)c2cc(Br)ccc2o1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6312
Re(1)
donors: {"N": 2, "O": 3}
O=c1cc(OCCO/N=C/Cc2ccccn2)c2cc(Cl)ccc2o1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6311
Re(1)
donors: {"N": 2, "O": 3}
O=c1cc(OCCO/N=C/Cc2ccccn2)c2ccccc2o1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6310
Re(1)
donors: {"N": 3, "O": 3}
COc1ccc2nc(C(F)(F)F)cc(OCCO/N=C/Cc3ccccn3)c2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6309
Re(1)
donors: {"N": 3, "O": 3}
Cc1ccc2nc(C(F)(F)F)cc(OCCO/N=C/Cc3ccccn3)c2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
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15/142 (7058 total)