501
  Mrv1652305271900062D          

 17 17  0  0  0  0            999 V2000
    2.8795   -0.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    1.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    2.6024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    2.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    4.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    3.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2810

> <DATABASE_NAME>
t3db

> <SMILES>
C\N=C(\NCCSCC1=C(C)NC=N1)NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

> <INCHI_KEY>
AQIXAKUUQRKLND-UHFFFAOYSA-N

> <FORMULA>
C10H16N6S

> <MOLECULAR_WEIGHT>
252.339

> <EXACT_MASS>
252.115715232

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.473564589735226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-cyano-N''-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.10935610666666695

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.97899291739049

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.382499342054437

> <JCHEM_PKA_STRONGEST_BASIC>
6.91391881185031

> <JCHEM_POLAR_SURFACE_AREA>
88.88999999999999

> <JCHEM_REFRACTIVITY>
70.3171

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tagamet HB

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2810

> <NAME>
Cimetidine

> <CAS>
51481-61-9

> <SYNONYMS>
1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine; 2-Cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine; Cimetag; Cimetidin; Cimetidina; Cimétidine; Cimetidine Hcl; Cimetidinum; N''-cyano-N-methyl-n'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine; N-Cyano-n'-methyl-n''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine; Tagamet; Tagamet HB; Tagamet hb 200; Tagamet HB200; Ulcedine; Ulcerfen; Ulcimet

> <TYPES>
Organic Compound; Amine; Nitrile; Ether; Amide; Drug; Enzyme Inhibitor; Analgesic; Adjuvant; Anti-Ulcer Agent; Histamine Antagonist; Histamine H2 Antagonist; Metabolite; Synthetic Compound

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