Mrv1652309122216362D
20 21 0 0 0 0 999 V2000
-0.8870 2.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1725 2.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1725 1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8870 1.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 1.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 0.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 -2.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9788 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 -3.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -4.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -5.0367 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 -3.7268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -2.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1956 -1.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
11 16 1 0 0 0 0
10 17 2 0 0 0 0
17 18 1 0 0 0 0
8 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
NP0329832
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(C)CN=CC1=C(OC)C=C(N1)C1=CC=C(Br)N1
> <INCHI_IDENTIFIER>
InChI=1S/C15H20BrN3O/c1-4-10(2)8-17-9-13-14(20-3)7-12(18-13)11-5-6-15(16)19-11/h5-7,9-10,18-19H,4,8H2,1-3H3
> <INCHI_KEY>
QYKQDJUHANOWDN-UHFFFAOYSA-N
> <FORMULA>
C15H20BrN3O
> <MOLECULAR_WEIGHT>
338.249
> <EXACT_MASS>
337.078975
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
34.558739848823066
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
({5'-bromo-4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}methylidene)(2-methylbutyl)amine
> <JCHEM_LOGP>
3.4893913916666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.964612030197593
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.723425689601026
> <JCHEM_PKA_STRONGEST_BASIC>
5.9908483583292815
> <JCHEM_POLAR_SURFACE_AREA>
53.17
> <JCHEM_REFRACTIVITY>
86.09529999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
({5'-bromo-4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}methylidene)(2-methylbutyl)amine
> <JCHEM_VEBER_RULE>
0
$$$$