42616
  -OEChem-11242211403D

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    4.9523   -0.1306   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5717   -0.7718    1.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.5139   -0.5126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -2.5139    0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7424    0.1668   -0.6456 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    2.9260    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    3.4824    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -2.9260   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890   -3.4824   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    1.2447   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -1.2446    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -0.1461    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.1462   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.1853    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -1.1853   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.2913   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -0.2915    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864    0.5647   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -0.5644    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3435    0.3164    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435   -0.3165   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    2.2642    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    3.5321   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    4.4721    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    3.1436    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7739   -2.2643   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WVYXNIXAMZOZFK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)

> <INCHI_KEY>
WVYXNIXAMZOZFK-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O6

> <MOLECULAR_WEIGHT>
364.358

> <EXACT_MASS>
364.13828438

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.598339886484439e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.216995449320294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl N-[2,5-bis(aziridin-1-yl)-4-[(ethoxycarbonyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.7211423953333348

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.651317903723255

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.938565497222372

> <JCHEM_PKA_STRONGEST_BASIC>
-8.414934152699965

> <JCHEM_POLAR_SURFACE_AREA>
116.82

> <JCHEM_REFRACTIVITY>
93.36099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diaziquone

> <JCHEM_VEBER_RULE>
0

$$$$