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D-MPNN
Coordination Complexes
7058 complexes in database
7058
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4834
Ru
1295
Ir
339
Rh
337
Os
253
Re
Metal
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Os
Re
Rh
Ru
Ox. State
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#4658
Ru(2)
donors: {"P": 1}
Cc1ccc(C(C)C)cc1.Oc1ccc(P(c2ccccc2)c2ccccc2)cc1.[Cl-].[Cl-]
3 meas.
MOL
3D
#4657
Ru(2)
donors: {"N": 5}
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN.[Cl-].c1ccc(-c2ccccc2)cc1
1 meas.
MOL
3D
#4656
Ru(2)
donors: {"N": 5}
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN.Cc1ccc(C(C)C)cc1.[Cl-]
1 meas.
MOL
3D
#4655
Ru(2)
donors: {"N": 5}
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN.[Cl-].c1ccc(-c2ccccc2)cc1
1 meas.
MOL
3D
#4654
Ru(2)
donors: {"N": 5}
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN.Cc1ccc(C(C)C)cc1.[Cl-]
1 meas.
MOL
3D
#4653
Ru(2)
donors: {"N": 5}
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN.[Cl-].c1ccccc1
1 meas.
MOL
3D
#4652
Ru(2)
donors: {"O": 1, "N": 2}
Cc1ccc(C(C)C)cc1.O=C([O-])c1nc2ccccc2[nH]1.[I-]
4 meas.
MOL
3D
#4651
Ru(2)
donors: {"O": 1, "N": 2}
Cc1ccc(C(C)C)cc1.O=C([O-])c1nc2ccccc2[nH]1.[Br-]
4 meas.
MOL
3D
#4650
Ru(3)
donors: {"N": 4}
Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2cc(CO)ccn2)c1
2 meas.
MOL
3D
#4649
Ru(2)
donors: {"N": 3}
Cc1ccc(C(C)C)cc1.[Cl-].c1ccc2[nH]c(-c3cscn3)nc2c1
5 meas.
MOL
3D
#4648
Ru(3)
donors: {"N": 2, "O": 4}
CCCC/N=C\c1cc([N+](=O)[O-])ccc1[O-].CCCC/N=C\c1cc([N+](=O)[O-])ccc1[O-].[Cl-].[Cl-]
5 meas.
MOL
3D
#4647
Ru(3)
donors: {"N": 2, "O": 2}
CCC/N=C\c1cc(Br)ccc1[O-].CCC/N=C\c1cc(Br)ccc1[O-].[Cl-].[Cl-]
5 meas.
MOL
3D
#4646
Ru(3)
donors: {"N": 2, "O": 2}
CCC/N=C\c1cc(Cl)ccc1[O-].CCC/N=C\c1cc(Cl)ccc1[O-].[Cl-].[Cl-]
5 meas.
MOL
3D
#4645
Ru(2)
donors: {"N": 4}
O=C1CCCC(=O)Nc2ccc(Br)cc2NC(=O)CCCC(=O)Nc2cc(Br)ccc2N1
3 meas.
MOL
3D
#4644
Ru(2)
donors: {"N": 4}
O=C1CCC(=O)Nc2ccc(Br)cc2NC(=O)CCC(=O)Nc2cc(Br)ccc2N1
3 meas.
MOL
3D
#4643
Ru(2)
donors: {"N": 4}
O=C1CC(=O)Nc2ccc(Br)cc2NC(=O)CC(=O)Nc2cc(Br)ccc2N1
3 meas.
MOL
3D
#4642
Ru(2)
donors: {"N": 6}
OCc1ccnc(-c2cc(CO)ccn2)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
5 meas.
MOL
3D
#4641
Ru(2)
donors: {"N": 6}
OCc1ccnc(-c2cc(CO)ccn2)c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
5 meas.
MOL
3D
#4640
Ru(2)
donors: {"N": 6}
OCc1ccnc(-c2cc(CO)ccn2)c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
5 meas.
MOL
3D
#4639
Ru(2)
donors: {"N": 6}
Cc1ccnc(-c2cc(CO)ccn2)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
5 meas.
MOL
3D
#4638
Ru(2)
donors: {"N": 6}
Cc1ccnc(-c2cc(CO)ccn2)c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
5 meas.
MOL
3D
#4637
Ru(2)
donors: {"N": 6}
Cc1ccnc(-c2cc(CO)ccn2)c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
5 meas.
MOL
3D
#4636
Ru(2)
donors: {"N": 6}
C[C@H]1[C@H](OC(=O)CCC(=O)OCc2ccnc(-c3cc(COC(=O)CCC(=O)O[C@@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]5...
5 meas.
MOL
3D
#4635
Ru(2)
donors: {"N": 6}
C[C@H]1[C@H](OC(=O)CCC(=O)OCc2ccnc(-c3cc(COC(=O)CCC(=O)O[C@@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]5...
5 meas.
MOL
3D
#4634
Ru(2)
donors: {"N": 6}
C[C@H]1[C@H](OC(=O)CCC(=O)OCc2ccnc(-c3cc(COC(=O)CCC(=O)O[C@@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]5...
5 meas.
MOL
3D
#4633
Ru(2)
donors: {"N": 6}
Cc1ccnc(-c2cc(COC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)ccn2)c1.c1ccc(-c2ccnc3...
5 meas.
MOL
3D
#4632
Ru(2)
donors: {"N": 6}
Cc1ccnc(-c2cc(COC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)ccn2)c1.c1cnc2c(c1)ccc...
5 meas.
MOL
3D
#4631
Ru(2)
donors: {"N": 6}
Cc1ccnc(-c2cc(COC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)ccn2)c1.c1ccc(-c2ccccn...
5 meas.
MOL
3D
#4630
Ru(2)
donors: {"N": 6}
Cc1ccc(C(C)C)cc1.Cc1ccnc(-c2cc(Cn3cc(CNC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]6(...
2 meas.
MOL
3D
#4629
Ru(2)
donors: {"N": 7}
c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(N=Nc2ccccn2)cc1
7 meas.
MOL
3D
#4628
Ru(2)
donors: {"N": 6}
c1ccc(N=Nc2ccccn2)cc1.c1ccc(N=Nc2ccccn2)cc1.c1ccc(N=Nc2ccccn2)cc1
7 meas.
MOL
3D
#4627
Ru(2)
donors: {"N": 3, "S": 1, "O": 1, "P": 2}
COc1ccc2[c-]c(C(C)=NN=C([S-])Nc3ccccc3)c(=O)oc2c1.[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
3 meas.
MOL
3D
#4626
Ru(2)
donors: {"N": 3, "S": 1, "O": 1, "P": 2}
CCNC([S-])=NN=C(C)c1[c-]c2ccc(OC)cc2oc1=O.[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
3 meas.
MOL
3D
#4625
Ru(2)
donors: {"N": 3, "S": 1, "O": 1, "P": 2}
CNC([S-])=NN=C(C)c1[c-]c2ccc(OC)cc2oc1=O.[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
3 meas.
MOL
3D
#4624
Ru(2)
donors: {"N": 3, "S": 1, "O": 1, "P": 2}
COc1ccc2[c-]c(C(C)=NN=C(N)[S-])c(=O)oc2c1.[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
3 meas.
MOL
3D
#4623
Ru(2)
donors: {"N": 2}
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)c3cccc4cccc2c34)cc1.Cc1ccc(C(C)C)cc1.[Cl-]
3 meas.
MOL
3D
#4622
Ru(2)
donors: {"N": 5}
COc1cc2ccnc(-c3[c-]cc(F)cc3)c2cc1OC.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
5 meas.
MOL
3D
#4621
Ru(2)
donors: {"N": 5}
COc1ccc2ccnc(-c3[c-]cc(F)cc3)c2c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
5 meas.
MOL
3D
#4620
Ru(2)
donors: {"N": 5}
Fc1c[c-]c(-c2nccc3ccccc23)cc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
5 meas.
MOL
3D
#4619
Ru(2)
donors: {"N": 4, "S": 1, "P": 1}
Nc1cc(N)nc([S-])n1.c1ccc(-c2ccccn2)nc1.c1ccc(P(c2ccccc2)c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)cc1
4 meas.
MOL
3D
#4618
Ru(2)
donors: {"N": 4, "S": 1, "P": 2}
Cn1ccnc1[S-].c1ccc(-c2ccccn2)nc1.c1ccc(P(c2ccccc2)c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)cc1
4 meas.
MOL
3D
#4617
Ru(2)
donors: {"S": 1, "N": 3, "P": 2}
[S-]c1nccs1.c1ccc(-c2ccccn2)nc1.c1ccc(P(c2ccccc2)c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)cc1
4 meas.
MOL
3D
#4616
Ru(2)
donors: {"N": 1, "O": 1}
COC(=O)c1cc(N=Cc2c([O-])ccc3ccccc23)ccc1O.Cc1ccc(C(C)C)cc1.[Cl-]
4 meas.
MOL
3D
#4615
Ru(2)
donors: {"N": 1, "O": 1}
COC(=O)c1cc(N=Cc2ccccc2[O-])ccc1O.Cc1ccc(C(C)C)cc1.[Cl-]
4 meas.
MOL
3D
#4614
Ru(2)
donors: {"N": 2}
COC(=O)c1cc(N=Cc2cc3ccccc3cn2)ccc1O.Cc1ccc(C(C)C)cc1.[Cl-]
4 meas.
MOL
3D
#4613
Ru(2)
donors: {"N": 2}
Cc1ccc(C(C)C)cc1.O=C(O)c1cc(N=Cc2cc3ccccc3cn2)ccc1O.[Cl-]
4 meas.
MOL
3D
#4612
Ru(2)
donors: {"N": 7}
c1ccc(Cn2c(-c3ccccn3)nc3ccccc32)cc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
2 meas.
MOL
3D
#4611
Ru(2)
donors: {"N": 7}
c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(Cn2c(-c3ccccn3)nc3ccccc32)cc1
2 meas.
MOL
3D
#4610
Ru(2)
donors: {"S": 3, "N": 3}
C1CSCCSCCS1.c1ccc(-c2ccccn2)nc1.c1ccncc1
1 meas.
MOL
3D
#4609
Ru(2)
donors: {"S": 3, "N": 3}
C1CSCCSCCS1.NC1CCCCC1N.c1ccncc1
1 meas.
MOL
3D
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49/142 (7058 total)