Mrv1652306031606342D          

 49 55  0  0  1  0            999 V2000
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    3.1194    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4415    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8540    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3020    2.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8339    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  3  1  0  0  0  0
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 15  9  2  0  0  0  0
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 19 17  2  0  0  0  0
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 30 48  1  1  0  0  0
 34 49  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043075

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12SCC(SC3=NC(=CS3)C3=CC=NC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CC=C1)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H28N4O4S3/c41-29(20-23-10-4-1-5-11-23)39-30-33(42)40-31(35(43)44-32(25-12-6-2-7-13-25)26-14-8-3-9-15-26)28(22-45-34(30)40)47-36-38-27(21-46-36)24-16-18-37-19-17-24/h1-19,21,30,32,34H,20,22H2,(H,39,41)/t30-,34-/m1/s1

> <INCHI_KEY>
VXJFBSXELWIKCO-KAODMTDESA-N

> <FORMULA>
C36H28N4O4S3

> <MOLECULAR_WEIGHT>
676.82

> <EXACT_MASS>
676.12726892

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
70.1427048124603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(6R,7R)-2-[(diphenylmethoxy)carbonyl]-8-oxo-3-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]sulfanyl}-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylethanimidic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
6.728333321941433

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.594088205133485

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.832583196107133

> <JCHEM_PKA_STRONGEST_BASIC>
3.855517058172217

> <JCHEM_POLAR_SURFACE_AREA>
104.98

> <JCHEM_REFRACTIVITY>
185.9206

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(6R,7R)-2-[(diphenylmethoxy)carbonyl]-8-oxo-3-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]sulfanyl}-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-, diphenylmethyl ester, (6R,7R)-

> <CAS>
400827-68-1

$$$$