Mrv1909 10262214362D          

 42 44  0  0  0  0            999 V2000
    2.0480    2.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    0.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    2.4554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    0.5175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919   -0.7085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -0.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    1.3277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    3.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    3.0501    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1100    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -3.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -2.6375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0875   -3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 14 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 11  1  0  0  0  0
  4 24  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 31  2  0  0  0  0
 35 28  1  0  0  0  0
  2 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  CHG  2  34  -1  39   1
M  END
> <DATABASE_ID>
DBSALT003262

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)CCO.COC1=C(OCC2=C(OC)C=CC(F)=C2F)C=C(N2C(=O)NC3=CSC(C([O-])=O)=C3C2=O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H15F3N2O7S.C5H14NO/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30;1-6(2,3)4-5-7/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30);7H,4-5H2,1-3H3/q;+1/p-1

> <INCHI_KEY>
IAIVRTFCYOGNBW-UHFFFAOYSA-M

> <FORMULA>
C27H28F3N3O8S

> <MOLECULAR_WEIGHT>
611.59

> <EXACT_MASS>
611.154920537

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003596174883293753

> <JCHEM_AVERAGE_POLARIZABILITY>
44.92900767706395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium 3-{5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,4-d]pyrimidine-5-carboxylate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
3.878611502333333

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.184358904923734

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1459538554565407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.460608173201295

> <JCHEM_POLAR_SURFACE_AREA>
117.22999999999999

> <JCHEM_REFRACTIVITY>
128.085

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
choline 3-{5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl}-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003262

> <NAME>
Linzagolix choline

> <DRUG_DRUGBANK_ID>
DB17083

> <DRUG_NAME>
Linzagolix

> <CAS_NUMBER>
1321816-57-2

> <UNII>
VHS6SC660Q

$$$$