Mrv1909 12152018132D          

 36 38  0  0  1  0            999 V2000
   11.0660   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5743    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9021    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7547   -0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269   -0.8323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2464   -0.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7382   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4104   -2.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9021   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908   -2.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630   -3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7547   -3.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434   -3.1035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1156   -3.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043   -3.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4765   -4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -3.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930   -2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878   -1.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2795   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156   -0.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630    0.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352   -3.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   -4.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0298   -4.5855    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 21 33  1  0  0  0  0
 15 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16129

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](NC[C@@H](C)OC2=C(CC[C@H](C)NC1=O)C=CC=C2)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N4O4/c1-17(2)15-23-27(34)30-18(3)11-12-21-9-7-8-10-24(21)36-19(4)16-29-25(22-13-14-22)28(35)32(6)20(5)26(33)31-23/h7-10,17-20,22-23,25,29H,11-16H2,1-6H3,(H,30,34)(H,31,33)/t18-,19?,20+,23?,25?/m0/s1

> <INCHI_KEY>
HIIMPSTXUQUYOO-KRANKMRJSA-N

> <FORMULA>
C28H44N4O4

> <MOLECULAR_WEIGHT>
500.684

> <EXACT_MASS>
500.336255913

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.15720976676674875

> <JCHEM_AVERAGE_POLARIZABILITY>
56.296924295417625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,8R,11R,14S)-5-cyclopropyl-2,7,8,14-tetramethyl-11-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-2H-1,4,7,10,13-benzoxatetrazacyclooctadecine-6,9,12-trione

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.0607769046666635

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.156032969080288

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.456192055128826

> <JCHEM_PKA_STRONGEST_BASIC>
6.2708748917001405

> <JCHEM_POLAR_SURFACE_AREA>
99.77000000000001

> <JCHEM_REFRACTIVITY>
139.6497

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 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>
DB16129

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TZP-102

$$$$