B18
  Mrv0541 02241213242D          

 32 35  0  0  0  0            999 V2000
   -2.1335    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    1.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2161   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    2.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    0.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    1.5159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    0.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    0.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -0.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.1113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -0.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 31  1  1  0  0  0
 10 11  1  0  0  0  0
 10 32  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07406

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CNC(=O)C2=C1C1=CC(=CC=C1N2)C(=O)NC1=NC(=CS1)C(=O)NCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1

> <INCHI_KEY>
QWFFPYQWUWLDBV-NSHDSACASA-N

> <FORMULA>
C21H24N6O3S

> <MOLECULAR_WEIGHT>
440.519

> <EXACT_MASS>
440.163059354

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9697994966057969

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61369513927782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-2-[(4R)-4-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-amido]-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.3849254243333338

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.506737365807007

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.409142411449839

> <JCHEM_PKA_STRONGEST_BASIC>
8.507248830702524

> <JCHEM_POLAR_SURFACE_AREA>
119.21999999999998

> <JCHEM_REFRACTIVITY>
120.61569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07406

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE

$$$$