Mrv1909 01072022352D          

 41 44  0  0  0  0            999 V2000
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   -6.0814   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3094   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -0.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -0.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    0.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2339    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    0.4166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6665   -0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721    0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4908    1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7 10  1  0  0  0  0
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  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB04495

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1

> <INCHI_KEY>
GGPXNASQNUOIPB-NSOVKSMOSA-N

> <FORMULA>
C30H34N3O7P

> <MOLECULAR_WEIGHT>
579.5806

> <EXACT_MASS>
579.213436969

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7823704770945743

> <JCHEM_AVERAGE_POLARIZABILITY>
58.19002279844975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenoxy}phosphonic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.908178365333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.745336319337417

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7888695394168992

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9362602694032782

> <JCHEM_POLAR_SURFACE_AREA>
145.27

> <JCHEM_REFRACTIVITY>
153.46909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04495

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00324

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Paratoulene phosphate

$$$$