Mrv1909 02102120582D          

 48 50  0  0  0  0            999 V2000
   -1.1775   -1.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589   -2.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -0.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516   -2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -2.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -4.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    2.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649   -3.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -0.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    4.1039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    3.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 22  1  0  0  0  0
 23 21  1  0  0  0  0
 12  5  2  0  0  0  0
 23 24  2  0  0  0  0
 15  1  2  0  0  0  0
  1 12  1  0  0  0  0
 11  5  1  0  0  0  0
 24 25  1  0  0  0  0
  2  8  2  0  0  0  0
 25 26  1  0  0  0  0
  8 24  1  0  0  0  0
 17 27  1  0  0  0  0
 14 13  2  0  0  0  0
 16 28  1  0  0  0  0
 13 15  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 14  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  2  0  0  0  0
 30 32  2  0  0  0  0
 23 33  1  0  0  0  0
  9 10  1  0  0  0  0
 10 34  1  0  0  0  0
 17 20  1  0  0  0  0
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 18 16  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 18 19  1  0  0  0  0
 37 38  1  0  0  0  0
 15  4  1  0  0  0  0
 38 39  1  0  0  0  0
  4 18  2  0  0  0  0
 38 40  2  0  0  0  0
 19 20  1  0  0  0  0
 34 41  1  0  0  0  0
  9 11  2  0  0  0  0
  9 42  1  0  0  0  0
 11  3  1  0  0  0  0
 25 43  1  0  0  0  0
 20  7  2  0  0  0  0
 34 44  1  0  0  0  0
  7  8  1  0  0  0  0
  3 22  1  0  0  0  0
  2 21  1  0  0  0  0
 21  6  2  0  0  0  0
 45 46  1  0  0  0  0
 22 10  2  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003149

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl[H].Cl[H].CC(O)C1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5C(C)O)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O6.2ClH/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;;

> <INCHI_KEY>
QCLJGYHFHNRFIL-UDHHKLSBSA-N

> <FORMULA>
C34H40Cl2N4O6

> <MOLECULAR_WEIGHT>
671.62

> <EXACT_MASS>
670.2324904

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9823434813394196

> <JCHEM_AVERAGE_POLARIZABILITY>
69.24024267508592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-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-undecaen-4-yl]propanoic acid dihydrochloride

> <JCHEM_LOGP>
4.4492640330095306

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.205901227638393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7523024397750144

> <JCHEM_PKA_STRONGEST_BASIC>
5.063537560039703

> <JCHEM_POLAR_SURFACE_AREA>
172.42

> <JCHEM_REFRACTIVITY>
166.9080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003149

> <NAME>
Hematoporphyrin dihydrochloride

> <DRUG_DRUGBANK_ID>
DB16183

> <DRUG_NAME>
Hemoporfin

> <CAS_NUMBER>
17696-69-4

> <UNII>
O535A6S0T2

$$$$