Mrv1909 09152216102D          

 52 58  0  0  1  0            999 V2000
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    3.3631   -2.7667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3631   -3.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -4.0766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9506   -4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16968

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\C=C\C2=CC=CC=C2)[C@H](N2[C@H](COC2=O)C2=CC=CC=C2)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1

> <INCHI_KEY>
FJUKOXWSIGULLE-JVOQCOEYSA-N

> <FORMULA>
C42H49N5O5

> <MOLECULAR_WEIGHT>
703.884

> <EXACT_MASS>
703.373369698

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976314061211092

> <JCHEM_AVERAGE_POLARIZABILITY>
76.78033828116168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-{[1,4'-bipiperidin]-1'-yl}-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(1E)-2-phenylethenyl]azetidin-1-yl]-N-[(1R)-1-phenylethyl]butanamide

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.682349225333334

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.05958761178514

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.570680783562606

> <JCHEM_PKA_STRONGEST_BASIC>
9.624529498541023

> <JCHEM_POLAR_SURFACE_AREA>
102.5

> <JCHEM_REFRACTIVITY>
199.84749999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16968

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SRX-246

> <SYNONYMS>
.gamma.-oxo-.alpha.-((3s,4r)-2-oxo-3-((4s)-2-oxo-4-phenyl-3-oxazolidinyl)-4-((1e)-2-phenylethenyl)-1-azetidinyl)-n-((1r)-1-phenylethyl)-(.alpha.r)-(1,4'-bipiperidine)-1'-butanamide; (.alpha.r)-.gamma.-oxo-.alpha.-((3s,4r)-2-oxo-3-((4s)-2-oxo-4-phenyl-3-oxazolidinyl)-4-((1e)-2-phenylethenyl)-1-azetidinyl)-n-((1r)-1-phenylethyl)(1,4'-bipiperidine)-1'-butanamide; (1,4'-bipiperidine)-1'-butanamide, .gamma.-oxo-.alpha.-((3s,4r)-2-oxo-3-((4s)-2-oxo-4-phenyl-3-oxazolidinyl)-4-((1e)-2-phenylethenyl)-1-azetidinyl)-n-((1r)-1-phenylethyl)-, (.alpha.r)-

$$$$