Mrv0541 02241204362D          

 22 23  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  3  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
M  CHG  4   8   1   9  -1  19   1  20  -1
M  END
> <DATABASE_ID>
T3D1655

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C([N+]#[C-])C(=CC2=CC=C(O)C=C2)[N+]#[C-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H

> <INCHI_KEY>
YBMVKDUTYAGKEW-UHFFFAOYSA-N

> <FORMULA>
C18H12N2O2

> <MOLECULAR_WEIGHT>
288.3001

> <EXACT_MASS>
288.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.876902386244225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dien-1-yl]phenol

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
-1.0487840144185576

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.27418437075032

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.672124319069376

> <JCHEM_PKA_STRONGEST_BASIC>
-5.98572433066854

> <JCHEM_POLAR_SURFACE_AREA>
49.18

> <JCHEM_REFRACTIVITY>
106.07840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xantocillin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1655

> <NAME>
Xantocillin

> <CAS>
580-74-5

> <SYNONYMS>
1,4-Di-p-oxyphenyl-2, 3-di-isonitrilo-1,3-butadien; 1,4-Di-p-oxyphenyl-2,3-di-isonitrilo-1,3-butadien; 1,4-Di-p-oxyphenyl-2,3-di-isonitrilo-1,3-butadiene; Brevicid; Brevicide; Brevicide-x; Ophthocillin; Trianthil; Xanthocillin; Xanthocillinum; Xantyrid

> <TYPES>
Organic Compound; Cyanide Compound; Industrial/Workplace Toxin; Synthetic Compound

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