1AU
Mrv0541 02241213032D
30 33 0 0 0 0 999 V2000
-1.8729 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 -1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 -3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 -3.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 -3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -3.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -0.9533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2705 -0.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 0.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2705 0.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3967 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 1.6887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 1.5172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0849 2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 2.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4826 3.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6980 3.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5264 4.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
4 3 1 0 0 0 0
5 4 2 0 0 0 0
6 1 1 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 1 2 0 0 0 0
10 11 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
13 12 2 0 0 0 0
15 14 1 0 0 0 0
15 23 1 0 0 0 0
16 15 2 0 0 0 0
16 17 1 0 0 0 0
17 22 2 0 0 0 0
18 17 1 0 0 0 0
18 21 1 0 0 0 0
19 18 1 0 0 0 0
20 18 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 25 1 0 0 0 0
25 29 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
29 28 1 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
DB06882
> <DATABASE_NAME>
drugbank
> <SMILES>
CC(C)(C)C1=NN(C(NC(=O)NC2=C3C=CC=CC3=CC=C2)=C1)C1=CC=CC(N)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
> <INCHI_KEY>
InChIKey=HJWMLCDGRWWLAQ-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
43.68171472029054
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_EXACT_MASS>
399.205910447
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C24H25N5O
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-(naphthalen-1-yl)urea
> <ALOGPS_LOGP>
4.36
> <JCHEM_LOGP>
5.385222075000001
> <ALOGPS_LOGS>
-4.88
> <JCHEM_MASS>
399.4882
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.503041392964022
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.225482489140859
> <JCHEM_PKA_STRONGEST_BASIC>
4.329077607331022
> <JCHEM_POLAR_SURFACE_AREA>
84.97
> <JCHEM_REFRACTIVITY>
123.11229999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.28e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3-aminophenyl)-5-tert-butylpyrazol-3-yl]-1-(naphthalen-1-yl)urea
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB06882
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
$$$$