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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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#2658
Ru(2)
donors: {"O": 1, "N": 5}
O=[N+]([O-])c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1C(F)(F)F.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
3 meas.
MOL
3D
#2657
Ru(2)
donors: {"N": 7, "P": 1}
C1N2CN3CN1CP(C2)C3.Cc1ccc(C(C)C)cc1.c1ccc2cc3nc4c5cccnc5c5ncccc5c4nc3cc2c1
2 meas.
MOL
3D
#2656
Ru(2)
donors: {"N": 4}
Cc1ccc(C(C)C)cc1.[Cl-].c1ccc2cc3nc4c5cccnc5c5ncccc5c4nc3cc2c1
2 meas.
MOL
3D
#2655
Ru(2)
donors: {"O": 3, "N": 3}
O=S(=O)([O-])c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)[O-])cc4)ccnc23)cc1.O=S(=O)([O-])c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=...
3 meas.
MOL
3D
#2654
Ru(2)
donors: {"N": 7}
c1cnc2c(c1)c1ncc3c(c1c1cccnc12)CCCC3.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
6 meas.
MOL
3D
#2653
Ru(2)
donors: {"N": 7}
c1cnc2c(c1)c1ncc3c(c1c1cccnc12)CCC3.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
6 meas.
MOL
3D
#2652
Ru(2)
donors: {"N": 7}
c1cnc2c(c1)c1cccnc1c1ncccc21.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
6 meas.
MOL
3D
#2651
Ru(2)
donors: {"N": 8}
Cc1ccnc(-c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)ccn2)c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
3 meas.
MOL
3D
#2650
Ru(2)
donors: {"N": 8}
Cc1ccnc(-c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)ccn2)c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
3 meas.
MOL
3D
#2649
Ru(2)
donors: {"N": 2}
COC(=O)c1cc(-c2ccccn2)nc2ccccc12.Cc1ccc(C(C)C)cc1.[Cl-]
4 meas.
MOL
3D
#2648
Ru(2)
donors: {"N": 2}
Cc1ccc(C(C)C)cc1.O=C(O)c1cc(-c2ccccn2)nc2ccccc12.[Cl-]
2 meas.
MOL
3D
#2647
Ru(2)
donors: {"N": 2}
Cc1ccc(C(C)C)cc1.OCc1cc(-c2ccccn2)nc2ccccc12.[Cl-]
2 meas.
MOL
3D
#2646
Ru(2)
donors: {"N": 3}
Cc1c(C)c(C)c(C[n+]2ccn(-c3cc4cccnc4c4ncccc34)c2)c(C)c1C.Cc1ccc(C(C)C)cc1.[Cl-]
3 meas.
MOL
3D
#2645
Ru(2)
donors: {"N": 3}
Cc1cc(C)c(C[n+]2ccn(-c3cc4cccnc4c4ncccc34)c2)c(C)c1.Cc1ccc(C(C)C)cc1.[Cl-]
3 meas.
MOL
3D
#2644
Ru(2)
donors: {"N": 3}
Cc1ccc(C(C)C)cc1.[Cl-].c1ccc(C[n+]2ccn(-c3cc4cccnc4c4ncccc34)c2)cc1
3 meas.
MOL
3D
#2643
Ru(2)
donors: {"N": 3}
CCCCCCCCCCCC[n+]1ccn(-c2cc3cccnc3c3ncccc23)c1.Cc1ccc(C(C)C)cc1.[Cl-]
3 meas.
MOL
3D
#2642
Ru(2)
donors: {"N": 3}
CCCCCCCC[n+]1ccn(-c2cc3cccnc3c3ncccc23)c1.Cc1ccc(C(C)C)cc1.[Cl-]
3 meas.
MOL
3D
#2641
Ru(2)
donors: {"N": 3}
CCCC[n+]1ccn(-c2cc3cccnc3c3ncccc23)c1.Cc1ccc(C(C)C)cc1.[Cl-]
3 meas.
MOL
3D
#2640
Ru(2)
donors: {"N": 4}
Cc1ccc(C(C)C)cc1.[Cl-].c1cnc2c(c1)cc(-n1ccnc1)c1cccnc12
3 meas.
MOL
3D
#2639
Ru(2)
donors: {"N": 8}
CN(C)NC(=O)CCC(=O)OCc1ccnc(-c2cc(CO)ccn2)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)c...
5 meas.
MOL
3D
#2638
Ru(2)
donors: {"N": 8}
CN(C)NC(=O)CCC(=O)OCc1ccnc(-c2cc(CO)ccn2)c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
5 meas.
MOL
3D
#2637
Ru(2)
donors: {"N": 2}
COc1cc(/N=C/c2ccccn2)cc(OC)c1OC.Cc1ccc(C(C)C)cc1.[Cl-]
5 meas.
MOL
3D
#2636
Ru(2)
donors: {"N": 1, "O": 1}
COc1cc(/N=C/c2c([O-])ccc3ccccc23)cc(OC)c1OC.Cc1ccc(C(C)C)cc1.[Cl-]
5 meas.
MOL
3D
#2635
Ru(2)
donors: {"N": 4, "O": 1}
Cc1ccnc(-c2cc(CCC#Cc3ccc(/C=N/NC(N)=O)nc3)ccn2)c1.O=S(=O)([O-])c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)[O-])cc4)ccnc23)cc1...
2 meas.
MOL
3D
#2634
Ru(2)
donors: {"N": 6}
CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1ccnc(-c2cc(CCC#Cc3ccc(/C=N/NC(N)=O)nc3)cc...
2 meas.
MOL
3D
#2633
Ru(2)
donors: {"N": 6}
Cc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(CCC#Cc3ccc(/C=N/NC(N)=O)nc3)ccn2)c1
2 meas.
MOL
3D
#2632
Ru(2)
donors: {"N": 6}
Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.c1cnc2c(c1)c1nc[nH]c1c1cccnc12
4 meas.
MOL
3D
#2631
Ru(2)
donors: {"N": 6}
Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.c1cnc2c(c1)ccc1cccnc12
4 meas.
MOL
3D
#2630
Ru(2)
donors: {"N": 2, "P": 2}
[Cl-].[Cl-].c1ccc(-c2ccccn2)nc1.c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
5 meas.
MOL
3D
#2629
Ru(2)
donors: {"O": 1, "N": 3, "P": 2}
O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1.c1ccc(-c2ccccn2)nc1.c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
5 meas.
MOL
3D
#2628
Ru(2)
donors: {"N": 3, "O": 1, "P": 2}
Cc1c(Cl)cccc1Nc1ccccc1C(=O)[O-].c1ccc(-c2ccccn2)nc1.c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
5 meas.
MOL
3D
#2627
Ru(2)
donors: {"N": 3, "O": 1, "P": 2}
Cc1cccc(Nc2ccccc2C(=O)[O-])c1C.c1ccc(-c2ccccn2)nc1.c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
5 meas.
MOL
3D
#2626
Ru(2)
donors: {"O": 1, "N": 3, "P": 2}
O=C([O-])c1ccccc1Nc1ccccc1.c1ccc(-c2ccccn2)nc1.c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
5 meas.
MOL
3D
#2625
Ru(2)
donors: {"O": 1, "N": 2}
COc1ccc(/C([O-])=C/N=C2/CCCc3c2[nH]c2ccccc32)cc1.[Cl-].c1ccccc1
3 meas.
MOL
3D
#2624
Ru(2)
donors: {"O": 1, "N": 2}
[Cl-].[O-]/C(=C\N=C1\CCCc2c1[nH]c1ccccc21)c1ccc(Br)cc1.c1ccccc1
3 meas.
MOL
3D
#2623
Ru(2)
donors: {"O": 1, "N": 2}
[Cl-].[O-]/C(=C\N=C1\CCCc2c1[nH]c1ccccc21)c1ccccc1.c1ccccc1
3 meas.
MOL
3D
#2622
Ru(2)
donors: {"N": 3, "S": 1, "P": 4}
Nc1ccc2[nH]c([S-])nc2c1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
4 meas.
MOL
3D
#2621
Ru(2)
donors: {"O": 1, "N": 2, "S": 1, "P": 4}
O=[N+]([O-])c1ccc2[nH]c([S-])nc2c1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
4 meas.
MOL
3D
#2620
Ru(2)
donors: {"S": 1, "N": 2, "P": 4}
[S-]c1nc2ccccc2[nH]1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
4 meas.
MOL
3D
#2619
Ru(2)
donors: {"N": 2, "S": 1, "P": 2}
Nc1cc(N)nc([S-])n1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
7 meas.
MOL
3D
#2618
Ru(2)
donors: {"N": 2, "S": 1, "P": 4}
Cn1ccnc1[S-].c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
7 meas.
MOL
3D
#2617
Ru(2)
donors: {"S": 1, "N": 1, "P": 4}
[S-]C1=NCCS1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
7 meas.
MOL
3D
#2616
Ru(2)
donors: {"N": 8}
Cc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1O.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
6 meas.
MOL
3D
#2615
Ru(2)
donors: {"N": 8}
Cc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1O.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
6 meas.
MOL
3D
#2614
Ru(3)
donors: {"N": 1, "S": 1, "O": 1}
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1.CS(C)=O.[Cl-].[Cl-].[Cl-].[Cl-]
6 meas.
MOL
3D
#2613
Ru(2)
donors: {"N": 1, "O": 2}
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1.Cc1ccc(C(C)C)cc1.O=C([O-])C(=O)[O-]
6 meas.
MOL
3D
#2612
Ru(2)
donors: {"N": 1}
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1.Cc1ccc(C(C)C)cc1.[Cl-].[Cl-]
6 meas.
MOL
3D
#2611
Ru(2)
donors: {"N": 3, "O": 1}
C=C(CC)C(=O)c1ccc(OCC(=O)NCCCn2ccnc2)c(Cl)c1Cl.COc1cc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)cc(OC)c1OC.Cc1ccc(C(C)C)cc1
6 meas.
MOL
3D
#2610
Ru(2)
donors: {"N": 3, "O": 1}
C=C(CC)C(=O)c1ccc(OCC(=O)NCCCn2ccnc2)c(Cl)c1Cl.COc1cc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)cc(OC)c1.Cc1ccc(C(C)C)cc1
6 meas.
MOL
3D
#2609
Ru(2)
donors: {"N": 3, "O": 1}
C=C(CC)C(=O)c1ccc(OCC(=O)NCCCn2ccnc2)c(Cl)c1Cl.COc1ccc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)cc1OC.Cc1ccc(C(C)C)cc1
6 meas.
MOL
3D
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89/142 (7058 total)