54713659
  -OEChem-01252114153D

 46 49  0     1  0  0  0  0  0999 V2000
    4.5642   -1.6482    1.5119 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178   -0.6403   -2.1257 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    1.8899   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -2.2745   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -2.8163    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -1.6531    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    2.3341   -0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -0.1867   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    0.8188   -0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    0.5426    1.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    1.1386    0.2925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2224   -0.3630   -0.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3865    1.7337   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6288    1.0734   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340   -1.1188   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -0.5767   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0183   -0.9840    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.3201    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -1.4480    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.5734    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.9045    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.2487    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    1.0024    1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    0.5629    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -0.7604    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    1.4795   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -1.1667   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    1.0731   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   -0.2500   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265    1.0742    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3128   -0.9972   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    1.8748   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    2.7285    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3899    1.3525   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6867    1.2827   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0756   -1.0725    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419   -1.9855    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9499   -0.3856    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    2.4042    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -3.0462   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -0.3429    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.6021    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    2.0949    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787    2.5130   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408   -2.1968   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    1.7864   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11751

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@@H](C)CO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1

> <INCHI_KEY>
WCWSTNLSLKSJPK-LKFCYVNXSA-N

> <FORMULA>
C19H17F2N3O5

> <MOLECULAR_WEIGHT>
405.358

> <EXACT_MASS>
405.113626985

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009091651575079119

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11137927322629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0^{3,7}]trideca-9,12-diene-12-carboxamide

> <JCHEM_LOGP>
1.0442924870000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.372902003858753

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041146857169709

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7048375191210203

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
97.8999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$