Mrv2104 05262318072D
45 48 0 0 0 0 999 V2000
-2.9027 3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1449 2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3642 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7320 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1676 -1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 -0.7752 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
-0.6993 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 -0.7607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8892 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 0.9383 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
-0.7057 2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9891 2.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 2.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1139 0.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 0.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 -1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 -2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 -1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 -2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4798 -2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 -2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -3.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 -2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 -1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 -2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4722 0.0000 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
7 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
17 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
3 23 1 0 0 0 0
23 24 1 0 0 0 0
5 24 2 0 0 0 0
19 25 1 0 0 0 0
18 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
16 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
15 33 1 0 0 0 0
33 34 1 0 0 0 0
13 34 1 0 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
9 41 1 0 0 0 0
8 42 1 0 0 0 0
42 43 2 0 0 0 0
4 44 1 0 0 0 0
M CHG 3 11 -1 21 -1 45 2
M END
> <DATABASE_ID>
NP0338462
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Cu++].CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C([N-]1)\C(CC(O)=O)=C1/N=C(/C=C3\[N-]/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2
> <INCHI_KEY>
ZDOYGJNADZJRFB-UHFFFAOYNA-L
> <FORMULA>
C34H34CuN4O6
> <MOLECULAR_WEIGHT>
658.214
> <EXACT_MASS>
657.177433
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
64.71462619464538
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
copper(2+) 10-carboxy-14-(2-carboxyethyl)-12-(carboxymethyl)-20-ethenyl-5-ethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,16(22),17,19-decaene-21,23-diide
> <JCHEM_LOGP>
4.183645136372937
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.671915913341736
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.048656565661722
> <JCHEM_PKA_STRONGEST_BASIC>
5.4923665975144775
> <JCHEM_POLAR_SURFACE_AREA>
163.46
> <JCHEM_REFRACTIVITY>
167.12270000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) 10-carboxy-14-(2-carboxyethyl)-12-(carboxymethyl)-20-ethenyl-5-ethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,16(22),17,19-decaene-21,23-diide
> <JCHEM_VEBER_RULE>
0
$$$$