Mrv1652310211601342D          

 50 51  0  0  1  0            999 V2000
    6.1809   -3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -3.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486   -4.3698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4282   -4.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -5.1800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7131   -5.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0895   -4.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -4.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -5.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -6.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -7.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -6.3402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6847   -5.9415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9783   -6.3678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9942   -7.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -5.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -5.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -6.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -6.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -6.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -6.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -5.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -5.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -4.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -6.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163   -5.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -6.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959   -5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -4.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -5.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3636   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873   -7.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   -7.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991   -5.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9227   -6.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7668   -7.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023   -5.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3259   -6.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1055   -6.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1700   -7.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582   -5.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2345   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6377   -4.9099    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  6  0  0  0
  3  5  1  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 15 29  1  1  0  0  0
 29 30  1  0  0  0  0
  6 31  1  6  0  0  0
 31 32  1  0  0  0  0
  5 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12677

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCC1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30-,31+,33-,34-,35-,36+/m0/s1

> <INCHI_KEY>
DZMVCVHATYROOS-ZBFGKEHZSA-N

> <FORMULA>
C39H67N5O6

> <MOLECULAR_WEIGHT>
701.994

> <EXACT_MASS>
701.509134897

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
80.46297213556048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-[(2-phenylethyl)carbamoyl]ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.3988402099999995

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.577870093184298

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.698767957643966

> <JCHEM_PKA_STRONGEST_BASIC>
8.031484145598712

> <JCHEM_POLAR_SURFACE_AREA>
120.52

> <JCHEM_REFRACTIVITY>
197.9694000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-[(2-phenylethyl)carbamoyl]ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12677

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Soblidotin

> <SYNONYMS>
Soblidotin

$$$$