Mrv2304 03252419402D          

 44 49  0  0  1  0            999 V2000
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    2.0505    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1923   -0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8063    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6133    0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9104   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624   -1.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -1.0772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2466   -1.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2543    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    1.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -0.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9645   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3854   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7534    0.3204    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03771

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)NCCCC(O)=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N4O8/c1-3-20-21-14-19(44-31(41)35-12-9-18(10-13-35)33-11-5-6-27(37)38)7-8-25(21)34-28-22(20)16-36-26(28)15-24-23(29(36)39)17-43-30(40)32(24,42)4-2/h7-8,14-15,18,33,42H,3-6,9-13,16-17H2,1-2H3,(H,37,38)/t32-/m0/s1

> <INCHI_KEY>
LHWVOYZSLQYEBR-YTTGMZPUSA-N

> <FORMULA>
C32H36N4O8

> <MOLECULAR_WEIGHT>
604.66

> <EXACT_MASS>
604.253314135

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.591126791030872

> <JCHEM_AVERAGE_POLARIZABILITY>
64.56547601698585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[1-({[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}carbonyl)piperidin-4-yl]amino}butanoic acid

> <JCHEM_LOGP>
-0.9257875704621209

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.748469247123374

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.642175172721496

> <JCHEM_PKA_STRONGEST_BASIC>
10.632961030631646

> <JCHEM_POLAR_SURFACE_AREA>
158.6

> <JCHEM_REFRACTIVITY>
159.43260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[1-({[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}carbonyl)piperidin-4-yl]amino}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03771

> <NAME>
APC

> <CAS_NUMBER>
181467-56-1

> <UNII>
QZR6VT7SW5

$$$$