Mrv1909 12181923072D          

 37 41  0  0  0  0            999 V2000
    1.1587    0.8618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    2.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -1.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -1.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8752   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -1.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    0.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311   -1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    1.2754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0716    0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    0.6305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4831    1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    2.4382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2620    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -0.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320    1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
  9 10  1  0  0  0  0
  8 11  1  6  0  0  0
  6 12  2  0  0  0  0
 13 12  1  0  0  0  0
  4 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19  1  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 19 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 25  1  0  0  0  0
 22 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
 31 30  1  0  0  0  0
 27 32  1  0  0  0  0
 32 31  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12981

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H](C)NC1=C(C=C(C)C(=C1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C1=CC=C(C=N1)C(=O)C1CC1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1

> <INCHI_KEY>
LHGWWAFKVCIILM-HLRQEUIKSA-N

> <FORMULA>
C29H37N5O3

> <MOLECULAR_WEIGHT>
503.6358

> <EXACT_MASS>
503.289640075

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01021046307526676

> <JCHEM_AVERAGE_POLARIZABILITY>
56.153225614733266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2R)-butan-2-yl]amino}-N1-[(1R,3R,5S)-8-(5-cyclopropanecarbonylpyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzene-1,4-dicarboxamide

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.987794148333334

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.697211264514753

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.289656093978707

> <JCHEM_PKA_STRONGEST_BASIC>
5.0134614524901595

> <JCHEM_POLAR_SURFACE_AREA>
117.41999999999999

> <JCHEM_REFRACTIVITY>
146.82749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12981

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
XL-888

> <SYNONYMS>
EXEL-4888; XL888

$$$$