4170
  -OEChem-10051719173D

 40 42  0     1  0  0  0  0  0999 V2000
   -4.7772    1.7921    0.7310 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -1.2855   -0.2154 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -1.7093   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -0.4202   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -2.2921   -1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    0.3733   -0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    2.2204    0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755   -2.0739    1.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    1.8271   -0.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8286    1.4068    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    0.0683   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -0.5134   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.1162   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    2.2768   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.7441   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    1.9077    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -0.2233   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -0.3942    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    1.1002    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.3049   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -0.8646    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.1997    2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684   -0.7757   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -1.0554    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    2.3450    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    3.1943    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    3.3502   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    2.0890   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    1.7503   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.7855   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.9443    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.1002   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -1.0881    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.8427    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.8516    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -0.4391    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -0.9264   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7239   -1.4224    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -3.0780    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129   -1.7945    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
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 16 31  1  0  0  0  0
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 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00524

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)

> <INCHI_KEY>
AQCHWTWZEMGIFD-UHFFFAOYSA-N

> <FORMULA>
C16H16ClN3O3S

> <MOLECULAR_WEIGHT>
365.835

> <EXACT_MASS>
365.06008979

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002909842346944585

> <JCHEM_AVERAGE_POLARIZABILITY>
36.382173318301234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.9435805356666664

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.229213202194755

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.535758745183912

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6406409475674728

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
94.5879

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$