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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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#6308
Re(1)
donors: {"N": 3, "O": 3}
FC(F)(F)c1cc(OCCO/N=C/Cc2ccccn2)c2cc(Br)ccc2n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6307
Re(1)
donors: {"N": 3, "O": 3}
FC(F)(F)c1cc(OCCO/N=C/Cc2ccccn2)c2cc(Cl)ccc2n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6306
Re(1)
donors: {"N": 3, "O": 3}
FC(F)(F)c1cc(OCCO/N=C/Cc2ccccn2)c2ccccc2n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6305
Re(1)
donors: {"N": 2, "O": 3, "P": 1}
Cc1ccc(-c2ccc(C)cn2)nc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(P(c2ccccc2)C2CCCCC2)cc1
2 meas.
MOL
3D
#6304
Re(1)
donors: {"N": 2, "O": 3}
COc1ccnc(-c2cc(OC)ccn2)c1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6303
Re(1)
donors: {"O": 3, "N": 2}
O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cccnc2)c([N+](=O)[O-])c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
1 meas.
MOL
3D
#6302
Re(1)
donors: {"N": 3, "O": 3}
C1=CC2C(c3ccccc3)=CC=NC2c2nccc(-c3ccccc3)c21.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
1 meas.
MOL
3D
#6301
Re(1)
donors: {"N": 2, "O": 3}
C1=CC2C(c3ccccc3)=CC=NC2c2nccc(-c3ccccc3)c21.O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cccnc2)c([N+](=O)[O-])c1.[C-]#[O+].[C-]#[O+]...
1 meas.
MOL
3D
#6300
Re(1)
donors: {"N": 3, "O": 3}
CC1=C(C)C2C=Cc3c(ncc(C)c3C)C2N=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
1 meas.
MOL
3D
#6299
Re(1)
donors: {"N": 2, "O": 3}
CC1=C(C)C2C=Cc3c(ncc(C)c3C)C2N=C1.O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cccnc2)c([N+](=O)[O-])c1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
1 meas.
MOL
3D
#6298
Re(1)
donors: {"N": 5, "O": 3}
Cc1ccc(S(=O)(=O)NCCNCc2ccnc(-c3cc(C)ccn3)c2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
1 meas.
MOL
3D
#6297
Re(1)
donors: {"N": 3, "O": 2}
Cc1ccc(S(=O)(=O)NCCNCc2ccnc(-c3cc(C)ccn3)c2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cccnc2)c([N+](=O)[O-])c1.[C-]#[O+].[C-]#[...
1 meas.
MOL
3D
#6296
Re(1)
donors: {"N": 4, "O": 1}
NC(=[NH2+])Nc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1c[nH]cn1
4 meas.
MOL
3D
#6295
Re(1)
donors: {"N": 4, "O": 1}
NC(=[NH2+])Nc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
4 meas.
MOL
3D
#6294
Re(1)
donors: {"N": 4, "O": 1}
NC(=[NH2+])Nc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
4 meas.
MOL
3D
#6293
Re(1)
donors: {"N": 4, "O": 3}
O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCN(Cc1ccccn1)Cc1ccccn1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6292
Re(1)
donors: {"N": 4, "O": 3}
O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCCCCCN(Cc1ccccn1)Cc1ccccn1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6291
Re(1)
donors: {"N": 2, "P": 1, "O": 3}
O=C([N-]CP(=O)(c1ccccc1)c1ccccc1)C(=S)N1CCOCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6290
Re(1)
donors: {"N": 2, "P": 1, "O": 3}
O=C([N-]c1ccccc1P(=S)(c1ccccc1)c1ccccc1)C(=S)N1CCOCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6289
Re(1)
donors: {"N": 2, "P": 1, "O": 3}
O=C([N-]c1ccccc1P(=O)(c1ccccc1)c1ccccc1)C(=S)N1CCOCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6288
Re(1)
donors: {"N": 3, "O": 3}
NCCNCC[N-]S(=O)(=O)c1ccc2ccccc2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
6 meas.
MOL
3D
#6287
Re(1)
donors: {"N": 3, "O": 3}
NCCNCC[N-]S(=O)(=O)c1cccc2ccccc12.[C-]#[O+].[C-]#[O+].[C-]#[O+]
6 meas.
MOL
3D
#6286
Re(1)
donors: {"N": 3, "O": 3}
CCOC(=O)c1ccncc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
3 meas.
MOL
3D
#6285
Re(1)
donors: {"N": 3, "O": 3}
CCOC(=O)c1ccncc1.Clc1ccnc2c1ccc1c(Cl)ccnc12.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6284
Re(1)
donors: {"N": 3, "O": 3}
CCOC(=O)c1ccncc1.Cc1ccnc2c1ccc1c(C)ccnc12.[C-]#[O+].[C-]#[O+].[C-]#[O+]
3 meas.
MOL
3D
#6283
Re(1)
donors: {"N": 3, "O": 3}
CCOC(=O)c1ccncc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc1cccnc12
3 meas.
MOL
3D
#6282
Re(1)
donors: {"O": 4, "N": 3, "S": 1}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[NH3+][C@@H](C[S-])C(=O)[O-].c1ccc(-c2ccccn2)nc1
2 meas.
MOL
3D
#6281
Re(1)
donors: {"O": 4, "P": 1}
O=c1c([O-])c(-c2ccccc2)oc2ccccc12.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
2 meas.
MOL
3D
#6280
Re(1)
donors: {"O": 4, "P": 1}
O=c1cccccc1[O-].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
2 meas.
MOL
3D
#6279
Re(1)
donors: {"N": 3, "P": 1, "O": 4}
C1N2CN3CN1CP(C2)C3.O=c1cccccc1[O-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6278
Re(1)
donors: {"N": 2, "P": 1, "O": 2}
C1N2CN3CN1CP(C2)C3.[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-]c1cccc2cccnc12
2 meas.
MOL
3D
#6277
Re(1)
donors: {"N": 2, "O": 3}
Cc1ccc(/N=C2/C=C(Cl)C=C/C2=N\O)cc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6276
Re(1)
donors: {"N": 2, "O": 3}
O/N=C1\C=CC(Cl)=C\C1=N\c1ccccc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+]
2 meas.
MOL
3D
#6275
Re(1)
donors: {"N": 2, "O": 3}
O/N=C1/C=CC(Cl)=C/C1=N\c1ccccc1Cl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
2 meas.
MOL
3D
#6274
Re(1)
donors: {"N": 2, "O": 3}
O/N=C1\C=CC(Cl)=C\C1=N\c1ccc(Cl)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
2 meas.
MOL
3D
#6273
Re(3)
donors: {"N": 4, "P": 1, "O": 1}
C1N2CN3CN1CP(C2)C3.C1N2CN3CN1CP(C2)C3.C1N2CN3CN1CP(C2)C3.NC(C(=O)[O-])(c1ccccc1)c1ccccc1.[I-].[N-]=C(c1ccccc1)c1ccccc1
4 meas.
MOL
3D
#6272
Re(5)
donors: {"N": 3, "P": 1, "O": 4}
C1N2CN3CN1CP(C2)C3.O=C([O-])C([O-])(c1ccccc1)c1ccccc1.O=C([O-])C([O-])(c1ccccc1)c1ccccc1.[O-2]
4 meas.
MOL
3D
#6271
Re(3)
donors: {"N": 4, "P": 1}
C1N2CN3CN1CP(C2)C3.C1N2CN3CN1CP(C2)C3.C1N2CN3CN1CP(C2)C3.[Br-].[Br-].[N-]=C(c1ccccc1)c1ccccc1
3 meas.
MOL
3D
#6270
Re(3)
donors: {"N": 4, "P": 1}
C1N2CN3CN1CP(C2)C3.C1N2CN3CN1CP(C2)C3.C1N2CN3CN1CP(C2)C3.[Cl-].[Cl-].[N-]=C(c1ccccc1)c1ccccc1
3 meas.
MOL
3D
#6269
Re(3)
donors: {"N": 4, "P": 1}
C1N2CN3CN1CP(C2)C3.C1N2CN3CN1CP(C2)C3.C1N2CN3CN1CP(C2)C3.[I-].[I-].[N-]=C(c1ccccc1)c1ccccc1
4 meas.
MOL
3D
#6268
Re(1)
donors: {"O": 3, "N": 4}
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].c1ccc2c(-c3ccc4nc5c6cccnc6c6ncccc6c5nc4c3)cccc2c1
1 meas.
MOL
3D
#6267
Re(1)
donors: {"N": 3, "O": 4}
CC(=O)N1CCCC1C(=O)[O-].C[n+]1[c-]n(Cn2[c-][n+](C)cc2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6266
Re(1)
donors: {"N": 3, "O": 4}
CCC(C)C(NC(C)=O)C(=O)[O-].C[n+]1[c-]n(Cn2[c-][n+](C)cc2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6265
Re(1)
donors: {"N": 3, "O": 4}
CC(=O)N1CCCC1C(=O)[O-].C[n+]1[c-]n(-c2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6264
Re(1)
donors: {"N": 3, "O": 4}
CCC(C)C(NC(C)=O)C(=O)[O-].C[n+]1[c-]n(-c2ccccn2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+]
4 meas.
MOL
3D
#6263
Re(1)
donors: {"N": 4, "O": 1}
NC(=[NH2+])Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1c[nH]cn1
5 meas.
MOL
3D
#6262
Re(1)
donors: {"N": 4, "O": 1}
NC(=[NH2+])Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccncc1
5 meas.
MOL
3D
#6261
Re(1)
donors: {"N": 4, "O": 1}
NC(=[NH2+])Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
5 meas.
MOL
3D
#6260
Re(1)
donors: {"N": 4, "O": 1}
N#Cc1c(-n2cc(-c3ccccn3)nn2)c2ccccc2n2c1nc1ccccc12.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
3 meas.
MOL
3D
#6259
Re(1)
donors: {"N": 4, "O": 3}
COC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCc3cn(Cc4ccccn4)nn3)ccc12.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
2 meas.
MOL
3D
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16/142 (7058 total)