Mrv1652306131721582D          

 45 46  0  0  0  0            999 V2000
   -4.0349   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -0.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.8032    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6469    1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -0.9392    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    3.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    1.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -1.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -3.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9827    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.3228    0.0000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  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
 11 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 21  2  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 13 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  CHG  5  15  -1  22  -1  43  -1  44  -1  45   4
M  END
> <DATABASE_ID>
DB04912

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[Cl-].[Sn+4].CCC1=C2[N-]C(\C=C3/N=C(/C=C4\[N-]\C(=C/C5=N/C(=C\2)/C(C)=C5CC)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O4.2ClH.Sn/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;;;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);2*1H;/q;;;+4/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;;

> <INCHI_KEY>
LLDZJTIZVZFNCM-UHEVNVKKSA-J

> <FORMULA>
C34H36Cl2N4O4Sn

> <MOLECULAR_WEIGHT>
754.3

> <EXACT_MASS>
754.113563

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
66.69632307844944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tin(4+) ion 5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20-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-undecaene-21,23-diide dichloride

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
7.050341541440212

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.192757201753665

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7339691904704613

> <JCHEM_PKA_STRONGEST_BASIC>
5.040117681010272

> <JCHEM_POLAR_SURFACE_AREA>
126.16000000000001

> <JCHEM_REFRACTIVITY>
164.94440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tin(4+) ion 5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20-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-undecaene-21,23-diide dichloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04912

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Stannsoporfin

> <SYNONYMS>
Sn Mesoporphyrin; SnMP; Stannsoporfin; Tin mesoporphyrin

> <INTERNATIONAL_BRANDS>
Stanate

$$$$