Mrv1909 12181922052D          

 37 39  0  0  0  0            999 V2000
    1.7847    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    1.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.8237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7848    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0700   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.2356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4996   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -1.2356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2145   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -0.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    0.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    0.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 27  1  6  0  0  0
  6 28  1  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
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
  1 35  2  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12416

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN(C1)C(=O)NC[C@H](C[C@H]1CCCOC1)NC)[C@@H](OCCNC(=O)OC)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1

> <INCHI_KEY>
NXWASIVXQMMPLM-ZXMXYHOLSA-N

> <FORMULA>
C26H41ClN4O5

> <MOLECULAR_WEIGHT>
525.081

> <EXACT_MASS>
524.276548149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9984084261809869

> <JCHEM_AVERAGE_POLARIZABILITY>
57.77163195647714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-{2-[(R)-(3-chlorophenyl)[(3R)-1-{[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl}piperidin-3-yl]methoxy]ethyl}carbamate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.361695866333332

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.208799010246523

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.249065548957233

> <JCHEM_PKA_STRONGEST_BASIC>
9.797489642563082

> <JCHEM_POLAR_SURFACE_AREA>
101.16000000000001

> <JCHEM_REFRACTIVITY>
139.4213

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12416

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VTP-27999

$$$$