11995761
  -OEChem-10051720563D

 51 53  0     0  0  0  0  0  0999 V2000
    4.0489    1.4568    2.3669 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    2.6643   -0.9618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290    1.2457    0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -1.4979   -1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -2.9782    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -2.4399    0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -4.4907    0.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    0.6581   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    1.6289   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    1.0818   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243    1.5301   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -0.6836    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    2.7738   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    0.4026   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    1.0226   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    1.9426    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.3391    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.9271   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    1.8468    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.5076    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.3751   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -1.7383   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998    0.1965   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953   -0.1642    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -1.0468   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1279   -0.2160    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9413    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870   -1.3438   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -3.3087    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.0277    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.6200    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    3.6753   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    0.7014   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    2.3393    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.5513   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    2.1687    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.4709   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -0.6873   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969    0.5586   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932   -0.0931    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743   -1.6522   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7876    0.6498    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265   -0.5230    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.4645    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2580   -2.2336   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7661   -1.6172    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281   -1.0453   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -1.5322   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -2.6904    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -5.2325    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -4.6535    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
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 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07089

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCOC1=CC=C(C=C1)C1=CSC(=C1CC(=O)NC(N)=N)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)

> <INCHI_KEY>
VZSMTBLDWPKVRW-UHFFFAOYSA-N

> <FORMULA>
C22H22ClN3O2S

> <MOLECULAR_WEIGHT>
427.947

> <EXACT_MASS>
427.11212536

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9802790785491776

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66555833323498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.926244967666666

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.587901215989707

> <JCHEM_PKA_STRONGEST_BASIC>
8.69700325202543

> <JCHEM_POLAR_SURFACE_AREA>
88.2

> <JCHEM_REFRACTIVITY>
127.7274

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$