Mrv1909 05201915192D          

 41 45  0  0  1  0            999 V2000
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   10.8362   -8.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5899   -8.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6762   -9.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0087   -9.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2550   -9.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6673   -9.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482   -9.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145   -9.1737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5941   -9.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1091   -8.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447   -7.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -8.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -7.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742   -7.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5742   -6.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -6.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -5.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -4.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0031   -4.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031   -4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15356

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN1C2=CC=CC=C2CC[C@H](NC(=O)C2(C[C@@H](CCC3=CC=CC4=CC=CC=C34)C(O)=O)CCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40)/t25-,27+/m1/s1

> <INCHI_KEY>
LOFDNSDPZTVIIO-VPUSJEBWSA-N

> <FORMULA>
C33H36N2O6

> <MOLECULAR_WEIGHT>
556.659

> <EXACT_MASS>
556.257336887

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.12804393034446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1-{[(3S)-1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]carbamoyl}cyclopentyl)methyl]-4-(naphthalen-1-yl)butanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
5.4933835370000015

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.543256156540719

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.771067619507888

> <JCHEM_PKA_STRONGEST_BASIC>
-0.054845151706555954

> <JCHEM_POLAR_SURFACE_AREA>
124.00999999999999

> <JCHEM_REFRACTIVITY>
152.87220000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15356

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SLV-334

$$$$