Mrv1909 11101919472D          

 47 52  0  0  0  0            999 V2000
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    1.2123   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6402   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0681   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1769   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8879   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2206   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    1.3449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3076    1.9414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9421    1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    3.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4905   -1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    1.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    3.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
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  8 13  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 27 28  1  0  0  0  0
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 31 32  1  0  0  0  0
 13  1  1  0  0  0  0
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  3  4  1  0  0  0  0
 33 29  1  0  0  0  0
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  4  5  1  0  0  0  0
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  9 10  2  0  0  0  0
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 43 44  1  0  0  0  0
 11 12  1  0  0  0  0
 17 45  2  0  0  0  0
 12  8  2  0  0  0  0
 44 46  2  0  0  0  0
  1  2  1  0  0  0  0
 44 47  1  0  0  0  0
 10 45  1  0  0  0  0
 40 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15243

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCOC(C)C1=C2NC(\C=C3/N=C([C@@H](CCC(O)=O)[C@@H]3C)C3=C4N\C(=C/C5=N/C(=C\2)/C(C)=C5CC)C(C)=C4C(=O)C3)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/b28-19-,29-17-,30-17-,31-18-,32-18-,33-19-,38-27-/t21-,24?,26-/m0/s1

> <INCHI_KEY>
PVXGCBZIVFCMJK-NMWXTPPCSA-N

> <FORMULA>
C39H48N4O4

> <MOLECULAR_WEIGHT>
636.837

> <EXACT_MASS>
636.367556042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
77.71400224886082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(21S,22S)-11-ethyl-16-[1-(hexyloxy)ethyl]-12,17,21,26-tetramethyl-4-oxo-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),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
7.530591188332106

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.296568406360171

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.749130969256768

> <JCHEM_PKA_STRONGEST_BASIC>
5.035165844809678

> <JCHEM_POLAR_SURFACE_AREA>
120.96

> <JCHEM_REFRACTIVITY>
185.77940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15243

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a

> <SYNONYMS>
3-PHORBINEPROPANOIC ACID, 14-ETHYL-9-(1-(HEXYLOXY)ETHYL)-4,8,13,18-TETRAMETHYL-20-OXO-, (3S,4S)-; HPPH; PHOTOCHLOR

> <INTERNATIONAL_BRANDS>
Photochlor

$$$$