Mrv1909 10152020302D          

 43 46  0  0  0  0            999 V2000
   -0.7479   -0.7570    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   -0.0771    4.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    3.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    0.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    1.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    0.3801    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7163   -1.8492    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.5059   -0.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -0.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -3.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -3.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    3.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490   -4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 39  1  0  0  0  0
  3 39  2  0  0  0  0
  4 41  1  0  0  0  0
  5 41  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 27  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 28  1  0  0  0  0
 14 21  2  0  0  0  0
 14 25  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 26 36  1  0  0  0  0
 27 32  1  0  0  0  0
 29 31  2  0  0  0  0
 30 39  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 38  1  0  0  0  0
 33 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  CHG  3   1   2   6  -1   7  -1
M  END
> <DATABASE_ID>
DB03934

> <DATABASE_NAME>
drugbank

> <SMILES>
[Zn++].CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C=C)C(C)=C([N-]4)/C=C4\N=C(\C=C\1/[N-]\2)C(C)=C4C=C)/C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.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;/h7-8,13-16H,1-2,9-12H2,3-6H3,(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>
FUTVBRXUIKZACV-RGGAHWMASA-L

> <FORMULA>
C34H32N4O4Zn

> <MOLECULAR_WEIGHT>
626.03

> <EXACT_MASS>
624.171498

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9810132995734058

> <JCHEM_AVERAGE_POLARIZABILITY>
65.25561363723418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
6.583722271648662

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2430988989165535

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7871452049494976

> <JCHEM_PKA_STRONGEST_BASIC>
5.093083328620087

> <JCHEM_POLAR_SURFACE_AREA>
126.16

> <JCHEM_REFRACTIVITY>
165.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-9-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03934

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03292

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zinc protoporphyrin

> <SYNONYMS>
Protoporphyrin IX containing Zn; Zinc protoporphyrin-9; Zinc-protoporphyrin IX; ZPP

$$$$