1113
Mrv0541 02231215152D
25 27 0 0 0 0 999 V2000
1.6500 0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 -2.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3601 -1.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 1.0324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2311 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 2.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9503 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9313 -1.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6505 -1.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6600 -0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 3.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2026 -3.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0793 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 8 2 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
DB01113
> <DATABASE_NAME>
drugbank
> <SMILES>
COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
> <INCHI_KEY>
InChIKey=XQYZDYMELSJDRZ-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
36.571627591782004
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_EXACT_MASS>
339.147058165
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C20H21NO4
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
> <ALOGPS_LOGP>
4.19
> <JCHEM_LOGP>
3.0800750716666663
> <ALOGPS_LOGS>
-4.42
> <JCHEM_MASS>
339.385
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.025932127285557
> <JCHEM_POLAR_SURFACE_AREA>
49.81
> <JCHEM_REFRACTIVITY>
95.51749999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.29e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
papaverine
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB01113
> <DRUG_GROUPS>
approved
> <GENERIC_NAME>
Papaverine
> <BRANDS>
Alapav; Albatran; Artegodan; Cardioverina; Cerebid; Cerespan; Delapav; Dilaves; Dispamil; Drapavel; Durapav; Dynovas; Mesotina; Myobid; Optenyl; Pameion; Pamelon; Panergon; Papacon; Papalease; Papaversan; Papital T.R.; Paptial T.R.; Pavabid; Pavacap; Pavacen; Pavadel; Pavagen; Pavakey; Pavased; Pavatest; Paverolan; Paveron; Pavnell; Qua Bid; Ro-Papav; Therapav; Vasal; Vaso-Pav
> <SALTS>
Papaverine Codecarboxylate; Papaverine Hydrochloride
$$$$