Mrv0541 02231214422D          

 53 58  0  0  1  0            999 V2000
    5.6007    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1135    2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2409    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    4.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3898   -1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00460

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t38-,41+/m0/s1

> <INCHI_KEY>
YTZALCGQUPRCGW-MXVXOLGGSA-N

> <FORMULA>
C41H42N4O8

> <MOLECULAR_WEIGHT>
718.7942

> <EXACT_MASS>
718.30026434

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9909212360871162

> <JCHEM_AVERAGE_POLARIZABILITY>
81.21289838384533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(23S,24R)-14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
6.331478286746883

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.627707409158985

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.180416636205554

> <JCHEM_PKA_STRONGEST_BASIC>
4.863508881658394

> <JCHEM_POLAR_SURFACE_AREA>
173.56

> <JCHEM_REFRACTIVITY>
199.08480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00460

> <SECONDARY_ACCESSION_NUMBERS>
APRD01290

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Verteporfin

> <SYNONYMS>
Verteporfin; Verteporfina; Vertéporfine; Verteporfinum

> <PRODUCTS>
Visudyne

> <INTERNATIONAL_BRANDS>
Visudine

$$$$