349
Mrv0541 02231214372D
21 23 0 0 0 0 999 V2000
2.8172 -2.3593 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1124 1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 2.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1245 0.1666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 0.9709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6379 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7937 1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3081 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7695 -0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 -0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9781 -1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5375 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6466 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1825 -0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0595 -1.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
15 16 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
DB00349
> <DATABASE_NAME>
drugbank
> <SMILES>
CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
> <INCHI_KEY>
InChIKey=CXOXHMZGEKVPMT-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
30.066074049985147
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_EXACT_MASS>
300.066555377
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C16H13ClN2O2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-chloro-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione
> <ALOGPS_LOGP>
2.14
> <JCHEM_LOGP>
2.554375973333333
> <ALOGPS_LOGS>
-3.26
> <JCHEM_MASS>
300.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.068303914570974
> <JCHEM_PKA_STRONGEST_BASIC>
-6.723067238972568
> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005
> <JCHEM_REFRACTIVITY>
80.29860000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
clobazam
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00349
> <DRUG_GROUPS>
approved; illicit
> <GENERIC_NAME>
Clobazam
> <SYNONYMS>
1-phenyl-5-methyl-8-chloro-1,2,4,5-tetrahydro-2,4-dioxo-3H-1,5-benzodiazepine; 7-Chloro-1-methyl-5-phenyl-1,5-dihydro-benzo[b][1,4]diazepine-2,4-dione; Clobazam; Clobazamum
> <BRANDS>
Aedon; Castilium; Clobam; Clobamax; Frisium; Grifoclobam; Mystan; Noiafren; Onfi; Sederlona; Urbanil; Urbanol; Urbanyl; Venium
$$$$