CY0
  Mrv0541 02241213322D          

 30 32  0  0  0  0            999 V2000
   -2.9311   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -0.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -1.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -2.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -1.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -2.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -1.3473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -1.3473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3570   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715   -1.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -0.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -2.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -1.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  1  0  0  0
 25 30  1  1  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07602

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CSCCC(=O)NC1=CC2=C(C=C1)N=CN=C2NC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1

> <INCHI_KEY>
NLVZTRZPMRTVRC-INIZCTEOSA-N

> <FORMULA>
C20H21N5O3S

> <MOLECULAR_WEIGHT>
411.477

> <EXACT_MASS>
411.136510253

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005533646555428762

> <JCHEM_AVERAGE_POLARIZABILITY>
42.82869645116086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(2-{[4-(phenylamino)quinazolin-6-yl]carbamoyl}ethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.12289834619463987

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.931634913849196

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7544773202985628

> <JCHEM_PKA_STRONGEST_BASIC>
9.141661683043539

> <JCHEM_POLAR_SURFACE_AREA>
130.23

> <JCHEM_REFRACTIVITY>
113.52729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07602

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE

$$$$