Mrv1909 12072118462D          

 44 47  0  0  0  0            999 V2000
   -0.7351   -0.7606    0.0000 Cu  0  3  0  0  0  0  0  0  0  0  0  0
   -0.0568    4.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    3.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    1.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -0.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -0.7381    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3894   -1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -3.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -3.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    3.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -4.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    3.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 43  2  0  0  0  0
  5 44  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 20  2  0  0  0  0
 11 22  1  0  0  0  0
 12 22  2  0  0  0  0
 12 26  1  0  0  0  0
 13 21  2  0  0  0  0
 13 27  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 24  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  2  0  0  0  0
 17 29  1  0  0  0  0
 18 24  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 25 26  2  0  0  0  0
 25 33  1  0  0  0  0
 26 36  1  0  0  0  0
 27 28  2  0  0  0  0
 27 37  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
 33 40  1  0  0  0  0
 34 42  1  0  0  0  0
 35 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  CHG  2   1   1   9  -1
M  END
> <DATABASE_ID>
DB02188

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cu+].CCC1=C(C)\C2=C\C3=C(CC)C(C)=C(\C=C4/N=C(/C=C5\[N-]\C(=C/C1=N2)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)N3C

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+1/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-;

> <INCHI_KEY>
CTVHSHALRXJQNK-ZHZUXMKXSA-M

> <FORMULA>
C35H39CuN4O4

> <MOLECULAR_WEIGHT>
643.255

> <EXACT_MASS>
642.226731835

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9770365402411458

> <JCHEM_AVERAGE_POLARIZABILITY>
68.0850675583576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda1-copper(1+) 4,20-bis(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-21-ide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
7.0262619986427834

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.281809920553177

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.801514603436366

> <JCHEM_PKA_STRONGEST_BASIC>
5.196947920191609

> <JCHEM_POLAR_SURFACE_AREA>
118.2

> <JCHEM_REFRACTIVITY>
169.23040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02188

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02216

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methylmesoporphyrin containing copper

> <SYNONYMS>
3-[18-(2-Carboxyethyl)-7,12-diethyl-3,8,13,17,23-pentamethylporphyrin-21-id-2-yl]propanoic acid;copper(1+)

$$$$