Mrv1652309042000342D
22 21 0 0 1 0 999 V2000
4.2682 -11.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 -11.5167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6972 -11.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 -11.5167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1261 -11.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8406 -11.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5551 -11.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2696 -11.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9841 -11.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6985 -11.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4130 -11.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1275 -11.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8420 -11.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5565 -11.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2710 -11.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9854 -11.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2710 -12.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 -11.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 -12.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 -10.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5551 -12.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4130 -12.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 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
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 2 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 15 1 0 0 0 0
17 15 1 0 0 0 0
18 1 1 0 0 0 0
19 1 2 0 0 0 0
2 20 1 1 0 0 0
21 7 1 0 0 0 0
22 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB031148
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1
> <INCHI_KEY>
SYSLNQMKLROGCL-BCYUYYMPSA-N
> <FORMULA>
C18H31NO2S
> <MOLECULAR_WEIGHT>
325.509
> <EXACT_MASS>
325.207549931
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
39.42506667991615
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}propanoic acid
> <ALOGPS_LOGP>
1.48
> <JCHEM_LOGP>
2.1725843935013525
> <ALOGPS_LOGS>
-4.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5632352114487555
> <JCHEM_PKA_STRONGEST_BASIC>
9.137260247302265
> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999
> <JCHEM_REFRACTIVITY>
99.64719999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.06e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
S-farnesylcysteine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB031148
> <GENERIC_NAME>
S-(2E,6E)-farnesyl-L-cysteine
$$$$