Coproporphyrin I.mol
  Mrv0541 02231218392D          

 48 52  0  0  0  0            999 V2000
    1.5142   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -0.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -1.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    0.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -4.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    1.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    0.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -2.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -0.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 24  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 31  1  1  0  0  0  0
  2 46  1  0  0  0  0
 19 30  1  0  0  0  0
 18 36  1  0  0  0  0
  7 47  1  0  0  0  0
 13 48  1  0  0  0  0
 12 25  1  0  0  0  0
  6 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03727

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <INCHI_KEY>
VORBHEGMEBOMMB-JRHDEHKPSA-N

> <FORMULA>
C36H38N4O8

> <MOLECULAR_WEIGHT>
654.7089

> <EXACT_MASS>
654.268964212

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.981168052424132

> <JCHEM_AVERAGE_POLARIZABILITY>
74.03915401817446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
4.891827411344129

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.307772118513762

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.018957751678592

> <JCHEM_PKA_STRONGEST_BASIC>
5.276242558188199

> <JCHEM_POLAR_SURFACE_AREA>
206.55999999999997

> <JCHEM_REFRACTIVITY>
176.2558000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03727

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coproporphyrin I

$$$$