Mrv0541 04191212112D          

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    1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -3.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00315

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1

> <INCHI_KEY>
ULSDMUVEXKOYBU-ZDUSSCGKSA-N

> <FORMULA>
C16H21N3O2

> <MOLECULAR_WEIGHT>
287.3568

> <EXACT_MASS>
287.163376931

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971623887314915

> <JCHEM_AVERAGE_POLARIZABILITY>
31.650538843333397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.042875287666668

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.145764761034485

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.002183280026472

> <JCHEM_PKA_STRONGEST_BASIC>
9.545965837796587

> <JCHEM_POLAR_SURFACE_AREA>
57.36000000000001

> <JCHEM_REFRACTIVITY>
82.43920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00315

> <SECONDARY_ACCESSION_NUMBERS>
APRD00376

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zolmitriptan

> <SYNONYMS>
(S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one; 4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one; Zolmitriptan; Zolmitriptán; Zolmitriptanum

> <PRODUCTS>
Ag-zolmitriptan ODT; Apo-zolmitriptan; Apo-zolmitriptan Rapid; Auro-zolmitriptan; Bio-zolmitriptan; Ccp-zolmitriptan; Dom-zolmitriptan; Dom-zolmitriptan ODT; Ipg-zolmitriptan; Jamp Zolmitriptan; Jamp-zolmitriptan; Jamp-zolmitriptan ODT; Mar-zolmitriptan; Mint-zolmitriptan; Mint-zolmitriptan ODT; Mylan-zolmitriptan; Mylan-zolmitriptan ODT; Nat-zolmitriptan; Nra-zolmitriptan; PMS-zolmitriptan; PMS-zolmitriptan ODT; Ratio-zolmitriptan Ir; Ratio-zolmitriptan ODT; Riva-zolmitriptan; Sandoz Zolmitriptan; Sandoz Zolmitriptan ODT; Septa-zolmitriptan-odt; Teva-zolmitriptan; Teva-zolmitriptan OD; Van-zolmitriptan; Van-zolmitriptan ODT; Zolmiptriptan; Zolmitriptan; Zolmitriptan OD; Zolmitriptan ODT; Zolmitriptan Orally Disintegrating; Zolmitriptan-odt; Zomig; Zomig Nasal Spray; Zomig Rapimelt; Zomig Zmt

> <INTERNATIONAL_BRANDS>
AscoTop; Nomi; Zipton; Zolmiles; Zolmit; Zomigon; Zomigoro; Zomitan

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