Mrv1652311211718432D
22 24 0 0 0 0 999 V2000
-1.9194 0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1568 0.2114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4265 0.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4265 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 -0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 2.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1431 3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 2.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 -0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6181 0.2113 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 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
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
4 11 2 0 0 0 0
15 4 1 0 0 0 0
5 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
16 17 2 0 0 0 0
21 16 1 0 0 0 0
19 22 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM042862
> <DATABASE_NAME>
chemdb
> <SMILES>
ClC1=CC=C(C\C(=C/CN2CCCC2)C2=CC=CC=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/b19-12+
> <INCHI_KEY>
WDYYVNNRTDZKAZ-XDHOZWIPSA-N
> <FORMULA>
C20H22ClN
> <MOLECULAR_WEIGHT>
311.85
> <EXACT_MASS>
311.1440774
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
35.67292382440608
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[(2E)-4-(4-chlorophenyl)-3-phenylbut-2-en-1-yl]pyrrolidine
> <ALOGPS_LOGP>
5.35
> <JCHEM_LOGP>
5.412167641999999
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.909880536856198
> <JCHEM_POLAR_SURFACE_AREA>
3.24
> <JCHEM_REFRACTIVITY>
96.24310000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.71e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
C20H22ClN
> <JCHEM_VEBER_RULE>
1
> <NAME>
pyrrobutamine
> <CAS>
91-82-7
$$$$