Mrv1909 12152020032D          

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   -6.4109   -5.4382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16347

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](NC(=O)C(C)(F)F)[C@@H](OC1=CC=C2N(N=CC2=C1)C1=CC(=CC=C1)C(=O)N[C@@H]1CCOC1)C1=CC=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m1/s1

> <INCHI_KEY>
ZZWJKLGCDHYVMB-XGBAOLAVSA-N

> <FORMULA>
C32H32F2N4O6

> <MOLECULAR_WEIGHT>
606.627

> <EXACT_MASS>
606.228991092

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005134175098292538

> <JCHEM_AVERAGE_POLARIZABILITY>
61.43269370625087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-[(1S,2R)-2-(2,2-difluoropropanamido)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-1H-indazol-1-yl}-N-[(3R)-oxolan-3-yl]benzamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.5232550573333334

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.16662919569396

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.287230332502872

> <JCHEM_PKA_STRONGEST_BASIC>
0.8774051573367168

> <JCHEM_POLAR_SURFACE_AREA>
112.94000000000001

> <JCHEM_REFRACTIVITY>
156.99069999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3R)-3-[1-({1-[(E)-{[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E)-13-(acetyloxy)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]methylidene}amino]piperidin-4-yl}(methyl)amino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16347

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Velsecorat

> <SYNONYMS>
Velsecorat

$$$$