Mrv1652304272222492D
11 11 0 0 1 0 999 V2000
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 -0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
4 6 1 1 0 0 0
6 7 2 0 0 0 0
3 8 1 6 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
NP0050235
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC\C=C/[C@H]1C=CC[C@@H]1C=C
> <INCHI_IDENTIFIER>
InChI=1S/C11H16/c1-3-5-7-11-9-6-8-10(11)4-2/h4-7,9-11H,2-3,8H2,1H3/b7-5-/t10-,11-/m0/s1
> <INCHI_KEY>
BEUUCPGMRTUNSM-MGVUPCTHSA-N
> <FORMULA>
C11H16
> <MOLECULAR_WEIGHT>
148.249
> <EXACT_MASS>
148.125200515
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
18.411267416336493
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4R)-3-[(1Z)-but-1-en-1-yl]-4-ethenylcyclopent-1-ene
> <ALOGPS_LOGP>
4.31
> <JCHEM_LOGP>
3.547324878
> <ALOGPS_LOGS>
-4.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
52.783500000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.11e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-3-[(1Z)-but-1-en-1-yl]-4-ethenylcyclopent-1-ene
> <JCHEM_VEBER_RULE>
1
$$$$