661
Mrv0541 02231214522D
33 34 0 0 1 0 999 V2000
2.3645 -2.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -2.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9812 1.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8062 2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2686 1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 0.4273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6185 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8561 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9685 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8561 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5061 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -2.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3311 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7436 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7436 3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5686 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5686 3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9812 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8062 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2187 3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 28 1 0 0 0 0
2 23 1 0 0 0 0
2 31 1 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 15 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 29 2 0 0 0 0
27 30 2 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
DB00661
> <DATABASE_NAME>
drugbank
> <SMILES>
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
> <INCHI_KEY>
InChIKey=SGTNSNPWRIOYBX-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
51.6951341668482
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_EXACT_MASS>
454.283157714
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C27H38N2O4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
> <ALOGPS_LOGP>
5.23
> <JCHEM_LOGP>
5.043185821000002
> <ALOGPS_LOGS>
-5.06
> <JCHEM_MASS>
454.6016
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.67844357225492
> <JCHEM_POLAR_SURFACE_AREA>
63.95
> <JCHEM_REFRACTIVITY>
132.6479
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.94e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
verapamil
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00661
> <DRUG_GROUPS>
approved
> <GENERIC_NAME>
Verapamil
> <SYNONYMS>
Iproveratril ; Vérapamil; Verapamil; Verapamilo; Verapamilum
> <BRANDS>
Bosoptin; Calan; Calan SR; Covera-HS; Isoptin; Isoptin SR; Verelan; Verelan PM; Verisop; Vermin; Vermine; Verogalid; Verogalid ER; Verpamil; Vertab; Vetrimil; Zolvera
> <SALTS>
Verapamil Hydrochloride
$$$$