Mrv0541 05041405102D          

 49 52  0  0  0  0            999 V2000
   -3.5973   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -2.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555   -1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.9458    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3477    0.8105    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.3950   -0.9310    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.4092    0.7966    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.0442   -1.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    3.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    1.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014    0.0000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385   -1.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    3.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -2.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -0.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    2.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  4  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  2  0  0  0  0
 21 17  1  0  0  0  0
 22  8  2  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  2  0  0  0  0
 26 13  2  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  2  0  0  0  0
 28 15  1  0  0  0  0
 28 20  2  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  2  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  1  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
 44  7  1  0  0  0  0
 45  8  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 15  1  0  0  0  0
 49 16  1  0  0  0  0
M  CHG  5  35  -1  36  -1  37  -1  38  -1  43   4
M  END
> <DATABASE_ID>
DB04249

> <DATABASE_NAME>
drugbank

> <SMILES>
[Zn+4].[H]\C(C)=C1\C(C)=C2[N-]\C\1=C([H])/C1=C(C)C(=C([H])C)\C([N-]1)=C([H])\C1=C(C)C(CCC(O)=O)=C([N-]1)\C([H])=C1/[N-]\C(=C/2\[H])C(C)=C1CCC(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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7+,22-8?,26-13-,29-14-,30-15-,31-16-;

> <INCHI_KEY>
OSHBEULYPOLYCE-DXQPMOBYSA-N

> <FORMULA>
C34H34N4O4Zn

> <MOLECULAR_WEIGHT>
628.067

> <EXACT_MASS>
626.187152174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05790415517224401

> <JCHEM_AVERAGE_POLARIZABILITY>
66.32091717079138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda4-zinc(4+) (20E)-10,14-bis(2-carboxyethyl)-5,20-diethylidene-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,6,8,10,12,14,16,18-nonaene-21,22,23,24-tetraide

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
-0.8982408994820775

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.113175442538801

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5600729315267983

> <JCHEM_PKA_STRONGEST_BASIC>
9.11996658584817

> <JCHEM_POLAR_SURFACE_AREA>
115.17999999999999

> <JCHEM_REFRACTIVITY>
174.7035

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04249

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zinc Substituted Heme C

$$$$