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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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#5558
Ir(3)
donors: {"N": 8}
CCCCNCc1cc[c-]c(-c2cc(CNCCCC)ccn2)c1.CCCCNCc1cc[c-]c(-c2cc(CNCCCC)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1
1 meas.
MOL
3D
#5557
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.c1ccc2sc(-c3ccnc(-c4cc(-c5nc6ccccc6s5)ccn4)c3)nc2c1
23 meas.
MOL
3D
#5556
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc2sc(-c3ccnc(-c4cc(-c5nc6ccccc6s5)ccn4)c3)nc2c1
23 meas.
MOL
SDF
PDB
XYZ
3D
#5555
Ir(3)
donors: {"N": 6}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.c1ccc2sc(-c3ccnc(-c4cc(-c5nc6ccccc6s5)ccn4)c3)nc2c1
23 meas.
MOL
SDF
PDB
XYZ
3D
#5554
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc2sc(-c3ccnc(-c4cc(-c5nc6ccccc6s5)ccn4)c3)nc2c1
25 meas.
MOL
SDF
PDB
XYZ
3D
#5553
Ir(3)
donors: {"N": 8}
CC1(C)CC(NC(=O)c2ccnc(-c3cc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)ccn3)c2)CC(C)(C)N1[O].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccc...
5 meas.
MOL
3D
#5552
Ir(3)
donors: {"N": 6}
Cc1ccnc(-c2cc(C(=O)NC3CC(C)(C)N([O])C(C)(C)C3)ccn2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#5551
Ir(3)
donors: {"N": 4}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc2sc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2c1
1 meas.
MOL
3D
#5550
Ir(3)
donors: {"N": 5}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c[nH]c2c1
1 meas.
MOL
3D
#5549
Ir(3)
donors: {"N": 4}
Cc1c(C)c(C)[c-](C)c1C.O=c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)coc2ccccc12.[Cl-]
1 meas.
MOL
3D
#5548
Ir(3)
donors: {"N": 4}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3ccccc3cc2c1
1 meas.
MOL
3D
#5547
Ir(3)
donors: {"N": 4}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cccc2c1
2 meas.
MOL
3D
#5546
Ir(3)
donors: {"N": 6}
CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.c1ccncc1.c1ccncc1
6 meas.
MOL
3D
#5545
Ir(3)
donors: {"N": 6, "O": 2}
CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[C-]#[N+]c1ccc(OC)cc1.[C-]#[N+]c1ccc(OC)cc1
6 meas.
MOL
3D
#5544
Ir(3)
donors: {"N": 6}
Cn1[c-][n+](C)cc1.Cn1[c-][n+](C)cc1.Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([n-]4)c(-c4c(F)c(F)c(F)c(F)c4F)c...
6 meas.
MOL
3D
#5543
Ir(3)
donors: {"N": 6}
CC(C)n1[c-][n+](C(C)C)cc1.CC(C)n1[c-][n+](C(C)C)cc1.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)...
6 meas.
MOL
3D
#5542
Ir(3)
donors: {"N": 6}
CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.Cn1[c-][n+](C)cc1.Cn1[c-][n+](C)cc1
6 meas.
MOL
3D
#5541
Ir(3)
donors: {"N": 6}
Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.Cn1[c-][n+](C)cc1...
6 meas.
MOL
3D
#5540
Ir(3)
donors: {"N": 5}
Cn1[c-][n+](C)c2ccccc21.Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([n-]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F...
6 meas.
MOL
3D
#5539
Ir(3)
donors: {"N": 5}
Cc1ccnc(-c2cc(CNC(=O)CCCCC3CCSS3)ccn2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
6 meas.
MOL
3D
#5538
Ir(3)
donors: {"N": 3}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccnc(-c2cc(CNC(=O)CCCCC3CCSS3)ccn2)c1.[Cl-]
6 meas.
MOL
3D
#5537
Ir(3)
donors: {"N": 6}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.c1ccc2[nH]c(-c3nccc4c3[nH]c3ccccc34)nc2c1
3 meas.
MOL
3D
#5536
Ir(3)
donors: {"N": 6}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.c1ccc2c(c1)[nH]c1c(-c3ncc[nH]3)nccc12
3 meas.
MOL
3D
#5535
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc2[nH]c(-c3nccc4c3[nH]c3ccccc34)nc2c1
3 meas.
MOL
3D
#5534
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)[nH]c1c(-c3ncc[nH]3)nccc12
3 meas.
MOL
3D
#5533
Ir(3)
donors: {"N": 6}
O=Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
8 meas.
MOL
3D
#5532
Ir(3)
donors: {"N": 8}
CC1=CC(C)=[N+]2C1=C(c1ccc(N=C=[N-])cc1)c1c(C)cc(C)n1[B-]2(F)F.COc1cc(-c2nc3ccccc3n2C)[c-]c(-c2nc3ccccc3n2C)c1.[c-]1ccccc...
1 meas.
MOL
3D
#5531
Ir(3)
donors: {"N": 8}
CC1=CC(C)=[N+]2C1=C(c1ccc(N=C=[N-])cc1)c1c(C)cc(C)n1[B-]2(F)F.COc1cc(-c2nc3ccccc3n2C)[c-]c(-c2nc3ccccc3n2C)c1.[c-]1ccccc...
1 meas.
MOL
3D
#5530
Ir(3)
donors: {"N": 7}
CCCCn1c(-c2ccc3ccccc3n2)nc2cc(C(=O)OC)ccc21.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
4 meas.
MOL
3D
#5529
Ir(3)
donors: {"N": 7}
CCCCn1c(-c2ccccn2)nc2cc(C(=O)OC)ccc21.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
4 meas.
MOL
3D
#5528
Ir(3)
donors: {"N": 7}
CCCCn1c(-c2ccc3ccccc3n2)nc2cc(C(=O)OC)ccc21.FC(F)(F)c1ccc(Cn2c(-c3[c-]cccc3)nc3ccccc32)cc1.FC(F)(F)c1ccc(Cn2c(-c3[c-]ccc...
5 meas.
MOL
3D
#5527
Ir(3)
donors: {"N": 7}
CCCCn1c(-c2ccccn2)nc2cc(C(=O)OC)ccc21.FC(F)(F)c1ccc(Cn2c(-c3[c-]cccc3)nc3ccccc32)cc1.FC(F)(F)c1ccc(Cn2c(-c3[c-]cccc3)nc3...
4 meas.
MOL
3D
#5526
Ir(3)
donors: {"N": 7}
CCCCn1c(-c2ccc3ccccc3n2)nc2cc(C(=O)OC)ccc21.[c-]1ccccc1-c1nc2ccccc2[nH]1.[c-]1ccccc1-c1nc2ccccc2[nH]1
5 meas.
MOL
3D
#5525
Ir(3)
donors: {"N": 7}
CCCCn1c(-c2ccccn2)nc2cc(C(=O)OC)ccc21.[c-]1ccccc1-c1nc2ccccc2[nH]1.[c-]1ccccc1-c1nc2ccccc2[nH]1
4 meas.
MOL
3D
#5524
Ir(3)
donors: {"N": 6}
[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.c1cnc2c(c1)c1nsnc1c1cccnc12
1 meas.
MOL
3D
#5523
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cnc2c(c1)c1nsnc1c1cccnc12
1 meas.
MOL
3D
#5522
Ir(3)
donors: {"O": 1, "N": 5}
[O-]c1ccc(F)c2cccnc12.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
3 meas.
MOL
3D
#5521
Ir(3)
donors: {"O": 1, "N": 3}
[O-]c1ccc(F)c2cccnc12.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
3 meas.
MOL
3D
#5520
Ir(3)
donors: {"N": 3, "O": 1}
Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.[O-]c1ccc(F)c2cccnc12
3 meas.
MOL
3D
#5519
Ir(3)
donors: {"O": 1, "N": 3}
[O-]c1ccc(F)c2cccnc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5518
Ir(3)
donors: {"N": 6}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(CCCCCCC(=O)Nc1cc2cccnc2c2ncccc12)NO
4 meas.
MOL
3D
#5517
Ir(3)
donors: {"N": 6}
O=C(CCCCCCC(=O)Nc1cc2cccnc2c2ncccc12)NO.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
4 meas.
MOL
3D
#5516
Ir(3)
donors: {"N": 6}
O=C(CCCCCCC(=O)Nc1cc2cccnc2c2ncccc12)NO.O=c1oc2ccccc2[c-]c1-c1ccccn1.O=c1oc2ccccc2[c-]c1-c1ccccn1
4 meas.
MOL
3D
#5515
Ir(3)
donors: {"N": 6}
O=C(CCCCCCC(=O)Nc1cc2cccnc2c2ncccc12)NO.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#5514
Ir(3)
donors: {"N": 7}
O=c1[nH]c2ccccc2cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
1 meas.
MOL
3D
#5513
Ir(3)
donors: {"N": 7}
O=c1[nH]c2ccccc2cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
1 meas.
MOL
3D
#5512
Ir(3)
donors: {"N": 5}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
2 meas.
MOL
3D
#5511
Ir(3)
donors: {"N": 5}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccccn3)n2)nc1
2 meas.
MOL
3D
#5510
Ir(3)
donors: {"N": 6}
COc1ccc(OC)c2nc3c4cccnc4c4ncccc4c3nc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
7 meas.
MOL
3D
#5509
Ir(3)
donors: {"N": 6}
COc1ccc(OC)c2nc3c4cccnc4c4ncccc4c3nc12.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
7 meas.
MOL
3D
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31/142 (7058 total)