1217
Mrv0541 02231215202D
22 23 0 0 0 0 999 V2000
5.9370 -1.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2695 -2.3252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 3.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3495 -3.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4916 -1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6044 -2.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5245 -3.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 22 2 0 0 0 0
3 19 3 0 0 0 0
4 20 3 0 0 0 0
5 21 2 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00830
> <DATABASE_NAME>
LMDB
> <SMILES>
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
> <INCHI_KEY>
YBBLVLTVTVSKRW-UHFFFAOYSA-N
> <FORMULA>
C17H19N5
> <MOLECULAR_WEIGHT>
293.3663
> <EXACT_MASS>
293.164045633
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
31.96544035444727
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
> <ALOGPS_LOGP>
2.31
> <JCHEM_LOGP>
3.0284548219999996
> <ALOGPS_LOGS>
-3.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.2471925510820268
> <JCHEM_POLAR_SURFACE_AREA>
78.29
> <JCHEM_REFRACTIVITY>
97.4729
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.61e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
anastrozole
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00830
> <GENERIC_NAME>
2-Imino-4(5H)-thiazolone
$$$$