Mrv1652306031609382D
21 23 0 0 0 0 999 V2000
3.4479 2.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 -1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4760 -1.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7938 1.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 -0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9865 0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9865 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4358 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 -3.0500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8431 0.2691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4358 0.3508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 2.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
7 6 2 0 0 0 0
10 2 2 0 0 0 0
10 3 1 0 0 0 0
11 4 2 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
12 8 2 0 0 0 0
13 8 1 0 0 0 0
14 7 1 0 0 0 0
14 13 2 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
16 13 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 9 1 0 0 0 0
19 16 2 0 0 0 0
20 1 1 0 0 0 0
20 14 1 0 0 0 0
20 15 1 0 0 0 0
21 15 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0246626
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=C(Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
> <INCHI_KEY>
PUMYFTJOWAJIKF-UHFFFAOYSA-N
> <FORMULA>
C16H12Cl2N2O
> <MOLECULAR_WEIGHT>
319.19
> <EXACT_MASS>
318.0326684
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
31.84404847695307
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-chloro-5-(4-chlorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
3.6801312436666676
> <ALOGPS_LOGS>
-4.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.447682889229552
> <JCHEM_POLAR_SURFACE_AREA>
32.67
> <JCHEM_REFRACTIVITY>
84.6167
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.97e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-chlorodiazepam
> <JCHEM_VEBER_RULE>
1
$$$$