Mrv1572004161622022D          

 24 25  0  0  0  0            999 V2000
   -4.2868   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  5  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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    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
   -3.5724   -5.3625    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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19  1  3  0  0  0  0
 19 17  1  0  0  0  0
 20  2  3  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
M  CHG  4   1  -1   2  -1  19   1  20   1
M  END
> <DATABASE_ID>
CHEM001415

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[N+]#[C-])/C(/[N+]#[C-])=C(/[H])C1=CC=C(O)C=C1)C1=CC=C(O)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/b17-11-,18-12+

> <INCHI_KEY>
YBMVKDUTYAGKEW-MJZABRMRSA-N

> <FORMULA>
C18H12N2O2

> <MOLECULAR_WEIGHT>
288.306

> <EXACT_MASS>
288.089877634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.14714508718956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1Z,3E)-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>
49.18000000000001

> <JCHEM_REFRACTIVITY>
106.0784

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

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

> <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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