Mrv1902 03181915322D          

 45 48  0  0  0  0            999 V2000
    2.5667    4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.0170    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7930    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    1.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.6799    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5713    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    3.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.6225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5713   -1.2194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3325   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -2.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -2.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    0.6139    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.6139    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
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  6  0  0  0
 27 28  1  0  0  0  0
 27 35  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  2  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  CHG  4  12  -1  20  -1  44  -1  45   4
M  END
> <DATABASE_ID>
DB06659

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[Sn+4].CCOC(=O)C1=CC2=C3[N-]\C(=C/C4=N/C(=C\C5=C(CC)C(C)=C([N-]5)\C=C5/N=C2C(C)=C5CC)/C(C)=C4CC)[C@@H](C)[C@]13CC

> <INCHI_IDENTIFIER>
InChI=1S/C37H43N4O2.ClH.Sn/c1-10-23-19(6)29-17-33-25(12-3)21(8)34(40-33)26-15-27(36(42)43-14-5)37(13-4)22(9)30(41-35(26)37)18-32-24(11-2)20(7)28(39-32)16-31(23)38-29;;/h15-18,22H,10-14H2,1-9H3,(H-,38,39,40,41,42);1H;/q-1;;+4/p-2/t22-,37-;;/m1../s1

> <INCHI_KEY>
DMAHZCZCPVOYGS-ZLSDMPCXSA-L

> <FORMULA>
C37H42ClN4O2Sn

> <MOLECULAR_WEIGHT>
728.93

> <EXACT_MASS>
729.201283

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
70.92314478601723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tin(4+) (5R,26S)-4-(ethoxycarbonyl)-5,11,16,21-tetraethyl-12,17,22,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),3,8,10(25),11,13,15,17,19,21-undecaene-7,24-diide chloride

> <ALOGPS_LOGP>
7.67

> <JCHEM_LOGP>
10.241165570000001

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.043924882493155

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.367958308525411

> <JCHEM_PKA_STRONGEST_BASIC>
5.148624106072266

> <JCHEM_POLAR_SURFACE_AREA>
77.86

> <JCHEM_REFRACTIVITY>
176.36700000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tin(4+) (5R,26S)-4-(ethoxycarbonyl)-5,11,16,21-tetraethyl-12,17,22,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),3,8,10(25),11,13,15,17,19,21-undecaene-7,24-diide chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06659

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rostaporfin

> <SYNONYMS>
Rostaporfin; SnET2; Tin ethyl etiopurpurin

> <INTERNATIONAL_BRANDS>
Photrex

$$$$