Mrv2304 09122316402D          

 38 43  0  0  0  0            999 V2000
    7.4145    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655    1.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425    1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925   -0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107   -0.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963   -1.0222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980   -0.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9478   -1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7699   -1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1214   -2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508   -3.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0022   -4.0077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286   -3.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417   -4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550   -4.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -4.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -4.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -4.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925   -5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -4.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779   -3.9099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -3.3331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -2.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -2.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -1.7284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -2.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 29 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18114

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NC=C2C=C1NS(=O)(=O)C1=CC=C(F)C(=C1)C(=O)NCC1=CC=C(S1)C1=C3SC2=C(C)C3=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H18FN5O4S3/c1-12-20-23-21(30-11-29-20)19-6-3-14(36-19)10-27-24(32)16-8-15(4-5-17(16)26)38(33,34)31-18-7-13(22(12)37-23)9-28-25(18)35-2/h3-9,11,31H,10H2,1-2H3,(H,27,32)

> <INCHI_KEY>
WHJIHZSXTQRCNX-UHFFFAOYSA-N

> <FORMULA>
C25H18FN5O4S3

> <MOLECULAR_WEIGHT>
567.63

> <EXACT_MASS>
567.050495765

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.134374114398645

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07772058713068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-fluoro-25-methoxy-31-methyl-3,22lambda6,30-trithia-6,8,15,23,26-pentaazahexacyclo[22.3.1.1^{2,5}.1^{10,13}.1^{17,21}.0^{4,9}]hentriaconta-1(27),2(31),4(9),5,7,10,12,17(29),18,20,24(28),25-dodecaene-16,22,22-trione

> <JCHEM_LOGP>
3.763686552836549

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.779650155663168

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.036461640677369

> <JCHEM_PKA_STRONGEST_BASIC>
5.1010652621990475

> <JCHEM_POLAR_SURFACE_AREA>
123.16999999999999

> <JCHEM_REFRACTIVITY>
141.28820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
18-fluoro-25-methoxy-31-methyl-3,22lambda6,30-trithia-6,8,15,23,26-pentaazahexacyclo[22.3.1.1^{2,5}.1^{10,13}.1^{17,21}.0^{4,9}]hentriaconta-1(27),2(31),4(9),5,7,10,12,17(29),18,20,24(28),25-dodecaene-16,22,22-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18114

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AUM-302

> <SYNONYMS>
19H-22,25-Epithio-4,6:7,11:14,18-trimetheno-12H-pyrimido[5,4-j][1,9,2,5,17]dithiatriazacyclotricosin-19-one, 17-fluoro-20,21-dihydro-10-methoxy-29-methyl-, 13,13-dioxide

$$$$