Mrv0541 05041413472D          

 44 51  0  0  0  0            999 V2000
   -0.6084   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -4.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    0.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -1.3845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -1.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -0.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -5.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -4.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.3321    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 20  2  0  0  0  0
 27 14  2  0  0  0  0
 27 21  1  0  0  0  0
 28 15  2  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  2  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 34 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 24  1  0  0  0  0
 35 26  1  0  0  0  0
 36 25  1  0  0  0  0
 36 28  1  0  0  0  0
 37 27  1  0  0  0  0
 37 32  1  0  0  0  0
 38 29  1  0  0  0  0
 38 33  1  0  0  0  0
 39 30  1  0  0  0  0
 40 30  2  0  0  0  0
 41 31  1  0  0  0  0
 42 31  2  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 44 36  1  0  0  0  0
 44 37  1  0  0  0  0
 44 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02920

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4N3[Zn]35N2C1=CC1=C(C=C)C(C)=C(C=C2N3C(C(C)=C2C=C)=C4O)N51

> <INCHI_IDENTIFIER>
InChI=1S/C34H32N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;

> <INCHI_KEY>
JSVWOTJFDAXIOI-GYHFSKQYSA-N

> <FORMULA>
C34H32N4O5Zn

> <MOLECULAR_WEIGHT>
642.051

> <EXACT_MASS>
640.166416732

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0013226732785845

> <JCHEM_AVERAGE_POLARIZABILITY>
69.89394272048591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-9,14-diethenyl-17-hydroxy-5,10,15,19-tetramethyl-2,22,23,25-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-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
7.6386

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.207791815974606

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.602527514844798

> <JCHEM_PKA_STRONGEST_BASIC>
-6.45016380110796

> <JCHEM_POLAR_SURFACE_AREA>
114.55

> <JCHEM_REFRACTIVITY>
171.75030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02920

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03285

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zn(Ii)-(20-Oxo-Protoporphyrin Ix)

$$$$