Mrv1533007301516522D
8 7 0 0 1 0 999 V2000
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
5 2 1 6 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
6 5 1 0 0 0 0
7 4 2 0 0 0 0
5 8 1 1 0 0 0
M END
> <DATABASE_ID>
NP0046376
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@](C)(CC)N=C=S
> <INCHI_IDENTIFIER>
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3/t5-/m1/s1
> <INCHI_KEY>
TUFJIDJGIQOYFY-RXMQYKEDSA-N
> <FORMULA>
C5H9NS
> <MOLECULAR_WEIGHT>
115.19
> <EXACT_MASS>
115.045570468
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
13.043732057894577
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-isothiocyanatobutane
> <ALOGPS_LOGP>
2.86
> <JCHEM_LOGP>
2.3655554283333333
> <ALOGPS_LOGS>
-2.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.218964969469592
> <JCHEM_POLAR_SURFACE_AREA>
12.36
> <JCHEM_REFRACTIVITY>
35.0205
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-isothiocyanatobutane
> <JCHEM_VEBER_RULE>
1
$$$$