Mrv1909 04262317432D          

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -2.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -2.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -2.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511   -2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906   -1.5444    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.4088   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670    0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048    0.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.1971    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.0587    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925   -1.5592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    4.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    3.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3341    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    3.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967    3.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5853    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902   -3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1662   -3.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  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
 11 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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 31 37  2  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  3   1   2  10  -1  18  -1
M  END
> <DATABASE_ID>
DB17694

> <DATABASE_NAME>
drugbank

> <SMILES>
[Zn++].CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C([N-]4)/C=C4\N=C(\C=C\1/[N-]\2)C(C)=C4CC)/C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
YQJXHPBQEBGWBG-RGGAHWMASA-L

> <FORMULA>
C34H36N4O4Zn

> <MOLECULAR_WEIGHT>
630.07

> <EXACT_MASS>
628.202798

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.999730918889171

> <JCHEM_AVERAGE_POLARIZABILITY>
66.70409969916044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
6.7788093444434

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
126.16000000000003

> <JCHEM_REFRACTIVITY>
164.94440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) 5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17694

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zinc mesoporphyrin

> <SYNONYMS>
21h,23h-porphine-2,18-dipropanoic acid, 7,12-diethyl-3,8,13,17-tetramethyl-, zinc complex; Zinc (II) mesoporphyrin IX; Zinc mesoporphyrin; Zinc mesoporphyrin ix; Zincate(2-), (7,12-diethyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoato(4-)-.kappa.n21,.kappa.n22,.kappa.n23,.kappa.n24)-, hydrogen (1:2), (sp-4-2)-; Zn(II) mesoporphyrin IX

$$$$