Mrv1909 10112218422D          

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    3.2680    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2353    0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -1.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -2.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3802   -3.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17052

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC2(COC3=CC4=C(C=C23)N(CC4)C(=O)C2=CC=C(C=C2)C2=C(C)C=C(C=C2)C2=NOC(C)=N2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3

> <INCHI_KEY>
ATQMRMGXINTJHV-UHFFFAOYSA-N

> <FORMULA>
C32H32N4O3

> <MOLECULAR_WEIGHT>
520.633

> <EXACT_MASS>
520.247440906

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9851606065907643

> <JCHEM_AVERAGE_POLARIZABILITY>
60.939006291858874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1'-methyl-5-[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carbonyl]-2,5,6,7-tetrahydrospiro[furo[2,3-f]indole-3,4'-piperidine]

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.335461015333335

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.822090647252118

> <JCHEM_POLAR_SURFACE_AREA>
71.7

> <JCHEM_REFRACTIVITY>
163.82969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-02 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>
DB17052

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SB 224289

> <SYNONYMS>
(1'-methyl-6,7-dihydro-5h-spiro(furo(2,3-f)indole-3,4'-piperidin)-5-yl)(2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)methanone; (2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-(1,1'-biphenyl)-4-yl)(1'-methyl-6,7-dihydrospiro(furo(2,3-f)indole-3,4'-piperidin)-5(2h)-yl)methanone; (4-(2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)phenyl)-(1'-methylspiro(6,7-dihydro-2h-furo(2,3-f)indole-3,4'-piperidine)-5-yl)methanone; 6,7-dihydro-1'-methyl-5-((2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1'-biphenyl-4-yl)carbonyl)spiro(2h-furo(2,3-f)indole-3(5h),4'-piperidine); Methanone, (2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-yl)(2,5,6,7-tetrahydro-1'-methylspiro(3h-furo(2,3-f)indole-3,4'-piperidin)-5-yl)-; Spiro(2h-furo(2,3-f)indole-3(5h),4'-piperidine), 6,7-dihydro-1'-methyl-5-((2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-yl)carbonyl)-

> <SALTS>
SB 224289 hydrochloride

$$$$