Mrv1909 12152018162D          

 43 48  0  0  1  0            999 V2000
    3.6017    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    3.2175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8609    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5547    1.8665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3793    1.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    2.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6385    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8139    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4239    0.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431    2.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0677    2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4577    3.4493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5023    2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1123    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2877    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8977    0.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2566   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7729   -1.5898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9341   -0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803    0.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993    0.4383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    1.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -1.3006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -1.6412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16233

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)C2=CC(Cl)=CC=C2N2C=C(Cl)N=N2)C2=CC(=CC=N2)C2=C(NC1=O)C=NN2C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1

> <INCHI_KEY>
FSWFYCYPTDLKON-CMJOXMDJSA-N

> <FORMULA>
C28H23Cl2F2N9O2

> <MOLECULAR_WEIGHT>
626.45

> <EXACT_MASS>
625.1319827

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.606917544224257e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
59.54564857514818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,13S)-13-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxo-1,6-dihydropyrimidin-1-yl}-3-(difluoromethyl)-9-methyl-3,4,7,15-tetraazatricyclo[12.3.1.0^{2,6}]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.715917733666667

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.944690244780837

> <JCHEM_PKA_STRONGEST_BASIC>
2.8081620418011974

> <JCHEM_POLAR_SURFACE_AREA>
123.19

> <JCHEM_REFRACTIVITY>
169.96820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16233

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Milvexian

> <SYNONYMS>
Milvexian

$$$$