501
Mrv1652305271900062D
17 17 0 0 0 0 999 V2000
2.8795 -0.9075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 -3.5983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 1.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -2.3287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 2.6024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3577 2.0211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 4.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 -2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 -1.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 -0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0288 0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 -3.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 -3.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 -3.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 1.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 3.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 8 1 0 0 0 0
4 14 2 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 15 2 0 0 0 0
6 16 1 0 0 0 0
7 17 3 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010095
> <DATABASE_NAME>
foodb
> <SMILES>
C\N=C(\NCCSCC1=C(C)NC=N1)NC#N
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
> <INCHI_KEY>
AQIXAKUUQRKLND-UHFFFAOYSA-N
> <FORMULA>
C10H16N6S
> <MOLECULAR_WEIGHT>
252.339
> <EXACT_MASS>
252.115715232
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
27.473564589735226
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(Z)-N-cyano-N''-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
> <ALOGPS_LOGP>
0.44
> <JCHEM_LOGP>
-0.10935610666666695
> <ALOGPS_LOGS>
-2.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
19.97899291739049
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.382499342054437
> <JCHEM_PKA_STRONGEST_BASIC>
6.91391881185031
> <JCHEM_POLAR_SURFACE_AREA>
88.88999999999999
> <JCHEM_REFRACTIVITY>
70.3171
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tagamet HB
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010095
> <GENERIC_NAME>
Poly(divinylbenzene-co-trimethyl(vinylbenzyl)ammonium chloride)
$$$$