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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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#808
Ru(2)
donors: {"N": 3}
CCOc1cccc2cc(/C(C)=N/N=c3\[n-]c4ccccc4s3)c(=O)oc12.Cc1ccc(C(C)C)cc1.[Cl-]
2 meas.
MOL
3D
#807
Ru(2)
donors: {"N": 3}
C/C(=N\N=c1/[n-]c2ccccc2s1)c1cc2ccccc2oc1=O.Cc1ccc(C(C)C)cc1.[Cl-]
2 meas.
MOL
3D
#806
Ru(2)
donors: {"N": 6, "S": 1}
CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CCN(C(=S)[S-])CC3)CCC[C@]21C.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
8 meas.
MOL
3D
#805
Ru(2)
donors: {"N": 5, "S": 1}
CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CCN(C(=S)[S-])CC3)CCC[C@]21C.Nc1cc2cccnc2c2ncccc12.Nc1cc2cccnc2c2ncccc12
8 meas.
MOL
3D
#804
Ru(2)
donors: {"N": 6, "S": 1}
CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CCN(C(=S)[S-])CC3)CCC[C@]21C.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
8 meas.
MOL
3D
#803
Ru(2)
donors: {"O": 1, "P": 4}
COc1ccc(C(=O)[O-])cc1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
2 meas.
MOL
3D
#802
Ru(2)
donors: {"N": 6}
COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)cc4)ccn3)c2)cc1.c1cnc(-c2cnccn2)cn1.c1cnc(-c2cnccn2)cn1
2 meas.
MOL
3D
#801
Ru(2)
donors: {"O": 2, "N": 6}
O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)ccn3)c2)cc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#800
Ru(2)
donors: {"N": 6}
Fc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(F)cc4)ccn3)c2)cc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#799
Ru(2)
donors: {"N": 8}
Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)cc4)ccn3)c2)cc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#798
Ru(2)
donors: {"N": 6}
Oc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(O)cc4)ccn3)c2)cc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#797
Ru(2)
donors: {"N": 6}
COc1ccccc1/C=C/c1ccnc(-c2cc(/C=C/c3ccccc3OC)ccn2)c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#796
Ru(2)
donors: {"N": 6}
COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cccc(OC)c4)ccn3)c2)c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#795
Ru(2)
donors: {"N": 5}
O=C(O)c1cc(C(=O)O)cc(-c2cncnc2)c1.[Cl-].[Cl-].c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1
3 meas.
MOL
3D
#794
Ru(2)
donors: {"N": 5}
Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.O=C1c2cccnc2-c2ncccc21.[Cl-]
4 meas.
MOL
3D
#793
Ru(2)
donors: {"N": 5}
O=C1c2cccnc2-c2ncccc21.[Cl-].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
4 meas.
MOL
3D
#792
Ru(2)
donors: {"N": 5, "P": 1, "S": 1}
C1N2CN3CN1CP(C2)C3.Cc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)[N-]/C([S-])=N/c2ccccc2)cc1
4 meas.
MOL
3D
#791
Ru(2)
donors: {"N": 2, "S": 1, "P": 1}
Cc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)[N-]/C([S-])=N/c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
4 meas.
MOL
3D
#790
Ru(2)
donors: {"N": 2, "S": 1}
CCS(=O)(=O)/N=C(\[S-])Nc1ccccc1.Cc1ccc(C(C)C)cc1.[Cl-]
4 meas.
MOL
3D
#789
Ru(2)
donors: {"N": 2, "S": 1}
Cc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)/N=C(\[S-])Nc2ccccc2)cc1.[Cl-]
4 meas.
MOL
3D
#788
Ru(2)
donors: {"N": 7}
O.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
1 meas.
MOL
3D
#787
Ru(2)
donors: {"N": 2, "S": 1, "P": 2}
Nc1cc(N)nc([S-])n1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
9 meas.
MOL
3D
#786
Ru(2)
donors: {"N": 2, "S": 1, "P": 4}
Cn1ccnc1[S-].c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
9 meas.
MOL
3D
#785
Ru(2)
donors: {"S": 1, "N": 1, "P": 4}
[S-]C1=NCCS1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
3 meas.
MOL
3D
#784
Ru(2)
donors: {"N": 5}
COc1cc2c(cc1OC)C(c1[c-]cccc1)=NCC2.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
3 meas.
MOL
3D
#783
Ru(2)
donors: {"N": 6}
O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CC1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c...
1 meas.
MOL
3D
#782
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.O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[n...
1 meas.
MOL
3D
#781
Ru(2)
donors: {"N": 6}
O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CC1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
1 meas.
MOL
3D
#780
Ru(2)
donors: {"N": 6}
c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc2cc3[nH]c(-c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)cc4)nc3cc2c1
1 meas.
MOL
3D
#779
Ru(2)
donors: {"O": 1, "N": 5}
O=[N+]([O-])c1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c2c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
1 meas.
MOL
3D
#778
Ru(2)
donors: {"N": 6}
Brc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c2c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
1 meas.
MOL
3D
#777
Ru(2)
donors: {"N": 6}
Fc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c2c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
1 meas.
MOL
3D
#776
Ru(2)
donors: {"N": 6}
Cc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c2c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
1 meas.
MOL
3D
#775
Ru(2)
donors: {"N": 6}
COc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c2c1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
1 meas.
MOL
3D
#774
Ru(2)
donors: {"N": 4, "P": 1}
CN=C(NC#N)NCCSCc1[nH]cnc1C.[Cl-].c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1cnc2c(c1)ccc1cccnc12
2 meas.
MOL
3D
#773
Ru(2)
donors: {"N": 4, "P": 1}
CN=C(NC#N)NCCSCc1[nH]cnc1C.Cc1ccc(-c2ccc(C)cn2)nc1.[Cl-].c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
2 meas.
MOL
3D
#772
Ru(2)
donors: {"N": 4, "P": 1}
CN=C(NC#N)NCCSCc1[nH]cnc1C.Cc1ccnc(-c2cc(C)ccn2)c1.[Cl-].c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
2 meas.
MOL
3D
#771
Ru(2)
donors: {"N": 4, "P": 1}
CN=C(NC#N)NCCSCc1[nH]cnc1C.[Cl-].c1ccc(-c2ccccn2)nc1.c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
2 meas.
MOL
3D
#770
Ru(2)
donors: {"N": 3}
Cc1ccc(N)cc1.Fc1ccc(NC(=S)c2ccccn2)cc1.[Cl-]
4 meas.
MOL
3D
#769
Ru(2)
donors: {"N": 8}
CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4ncccc4c3nc2cc1OCCCCCCCCCCCC.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
16 meas.
MOL
3D
#768
Ru(2)
donors: {"N": 4}
CCOC(=O)c1sc(N/N=C\c2ccc3c(c2)Sc2ccccc2N3CC)nc1C.Cc1ccc(C(C)C)cc1.[Cl-]
4 meas.
MOL
3D
#767
Ru(2)
donors: {"N": 4}
CCN1c2ccccc2Sc2cc(/C=N\Nc3nc(C)cs3)ccc21.Cc1ccc(C(C)C)cc1.[Cl-]
4 meas.
MOL
3D
#766
Ru(2)
donors: {"N": 4}
CCN1c2ccccc2Sc2cc(/C=N\Nc3nc(C)c(C(C)=O)s3)ccc21.Cc1ccc(C(C)C)cc1.[Cl-]
4 meas.
MOL
3D
#765
Ru(2)
donors: {"N": 4}
CCN1c2ccccc2Sc2cc(/C=N\Nc3nc(-c4ccccc4)cs3)ccc21.Cc1ccc(C(C)C)cc1.[Cl-]
4 meas.
MOL
3D
#764
Ru(2)
donors: {"N": 8}
Clc1cc2nc(-c3ccccn3)c(-c3ccccn3)nc2cc1Cl.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#763
Ru(2)
donors: {"N": 1}
CC[Si](CC)(CC)CCCCn1[c-][n+](CCOCCOCCOC)cc1.Cc1ccc(C(C)C)cc1.[Cl-].[Cl-]
2 meas.
MOL
3D
#762
Ru(2)
donors: {"N": 2}
C/C(=N/CC/N=C(/C)c1ccc(O)cc1O)c1ccc(O)cc1O.Cc1ccc(C(C)C)cc1.[Cl-]
3 meas.
MOL
3D
#761
Ru(2)
donors: {"N": 6}
CC#N.CNC(=S)N/N=C/c1ccc2ccc3ccc(/C=N/NC(=S)NC)nc3c2n1.[Cl-]
4 meas.
MOL
3D
#760
Ru(2)
donors: {"N": 8}
c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
6 meas.
MOL
3D
#759
Ru(2)
donors: {"N": 6}
[Cl-].c1ccc2[nH]ncc2c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
6 meas.
MOL
3D
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126/142 (7058 total)