Mrv0541 06151310012D
23 25 0 0 0 0 999 V2000
1.6603 -3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 -4.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1237 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 -2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 -2.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 -1.3914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -0.8703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 -3.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 -2.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
9 8 1 0 0 0 0
11 10 2 0 0 0 0
12 5 1 0 0 0 0
13 5 1 0 0 0 0
15 6 2 0 0 0 0
15 8 1 0 0 0 0
16 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
17 14 2 0 0 0 0
18 7 2 0 0 0 0
18 15 1 0 0 0 0
19 14 1 0 0 0 0
19 16 2 0 0 0 0
20 17 1 0 0 0 0
21 12 1 0 0 0 0
21 18 1 0 0 0 0
21 19 1 0 0 0 0
22 1 1 0 0 0 0
22 2 1 0 0 0 0
22 13 1 0 0 0 0
23 22 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0060577
> <DATABASE_NAME>
hmdb
> <SMILES>
CN(C)(=O)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2O/c1-22(2,23)13-5-12-21-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)21/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
> <INCHI_KEY>
ARNOTLDVJSFYBP-UHFFFAOYSA-N
> <FORMULA>
C19H23ClN2O
> <MOLECULAR_WEIGHT>
330.852
> <EXACT_MASS>
330.149891075
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
36.86087204455679
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-N,N-dimethylpropanamine oxide
> <ALOGPS_LOGP>
1.79
> <JCHEM_LOGP>
3.7582382873333335
> <ALOGPS_LOGS>
-5.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
4.124307287966347
> <JCHEM_POLAR_SURFACE_AREA>
30.12
> <JCHEM_REFRACTIVITY>
97.45529999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-N,N-dimethylpropanamine oxide
> <JCHEM_VEBER_RULE>
1
$$$$