71663
  -OEChem-12031918163D

 56 58  0     0  0  0  0  0  0999 V2000
   11.3248    1.0454    0.3784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.3273    1.0359   -0.3539 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.2977    0.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -0.3047   -0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776    0.6003    1.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    0.5615   -1.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -1.0294   -0.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -1.0214    0.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.0393   -0.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.0584    0.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -1.6658    0.9913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226   -1.6943   -0.9440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -1.5045   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.9071    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.4998    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    0.8921   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -0.2953    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761   -0.3064   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -0.8666    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.8674    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9630    0.2784   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    0.2908    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333   -0.4429   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9220   -0.4100    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3311    1.2351    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3349    1.2203   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2841   -0.2056   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2751   -0.1795    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6818    1.4725    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6879    1.4510   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6584    0.7521    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6580    0.7510   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -2.3982    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -1.5592   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    1.8089    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    0.9686    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -2.4031   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -1.5288    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.8022   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    0.9174   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.7413    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    1.0825    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    0.6964   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    1.0251   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -2.3486    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854   -1.6028    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518   -2.3908   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -1.6391   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -1.1905   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6323   -1.1363    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    1.8011    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    1.7702   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0340   -0.7744   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200   -0.7322    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    2.2219    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9717    2.1792   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
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  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
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  7 17  2  3  0  0  0
  7 19  1  0  0  0  0
  8 18  2  3  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
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 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13607

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)

> <INCHI_KEY>
YNCLPFSAZFGQCD-UHFFFAOYSA-N

> <FORMULA>
C20H24Cl2N10

> <MOLECULAR_WEIGHT>
475.38

> <EXACT_MASS>
474.1562462

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.381372431320415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-N'-(4-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}piperazine-1-carboximidoyl)guanidine

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
3.396336625333333

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.0655395436609

> <JCHEM_POLAR_SURFACE_AREA>
150.0

> <JCHEM_REFRACTIVITY>
171.62299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$