Mrv1718004251812472D          

 58 59  0  0  0  0            999 V2000
   -2.7741    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -0.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    1.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.4119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1889    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    0.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.4967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.3041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9908    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    0.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.3822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5760    1.1831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9723   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    0.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -0.5329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1613   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -1.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -2.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    0.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -0.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -0.6473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1337   -1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    0.3822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -1.2194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263   -0.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316   -0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5773   -1.4973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5500   -2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504   -2.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    3.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -0.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223   -2.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 29 34  1  0  0  0  0
  7  8  2  0  0  0  0
 35 34  1  0  0  0  0
 15 17  1  0  0  0  0
 35 36  1  1  0  0  0
  4  3  1  0  0  0  0
 35 37  1  0  0  0  0
 16 18  1  6  0  0  0
 37 38  1  0  0  0  0
  8  9  1  0  0  0  0
 16 19  1  0  0  0  0
 39 40  1  0  0  0  0
  1  2  2  0  0  0  0
 40 41  1  0  0  0  0
 17 20  2  0  0  0  0
 36 42  2  0  0  0  0
  9 10  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 17 21  1  0  0  0  0
  4  5  1  0  0  0  0
 22 21  1  0  0  0  0
 44 45  1  0  0  0  0
 45 49  1  0  0  0  0
 49 46  1  0  0  0  0
 46 43  1  0  0  0  0
 10 11  1  0  0  0  0
 46 47  1  1  0  0  0
 22 23  1  0  0  0  0
 41  1  1  0  0  0  0
 47 48  2  0  0  0  0
 22 24  1  0  0  0  0
 11 12  2  0  0  0  0
 24 25  2  0  0  0  0
 12  7  1  0  0  0  0
 24 26  1  0  0  0  0
  4  6  1  6  0  0  0
 27 26  1  0  0  0  0
  5 13  2  0  0  0  0
 27 28  1  6  0  0  0
  1  3  1  0  0  0  0
 27 29  1  0  0  0  0
  5 14  1  0  0  0  0
 28 30  1  0  0  0  0
 10 50  1  0  0  0  0
  6  7  1  0  0  0  0
 50 51  1  0  0  0  0
 30 31  2  0  0  0  0
 51 52  1  0  0  0  0
 15 14  1  0  0  0  0
 19 53  1  0  0  0  0
 30 32  1  0  0  0  0
 23 54  1  6  0  0  0
 23 55  1  0  0  0  0
 29 33  2  0  0  0  0
 22 56  1  6  0  0  0
 15 57  1  1  0  0  0
 47 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02066

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NC(=O)[C@@]([H])(NC(=O)[C@@H](CC1=CC=C(OCC)C=C1)NC(=O)CCS)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H55N7O11S2/c1-5-19(3)29(41-32(48)23(38-28(46)13-15-55)16-21-9-11-22(12-10-21)54-6-2)33(49)42-30(20(4)44)34(50)39-24(17-27(37)45)31(47)40-25(18-56)35(51)43-14-7-8-26(43)36(52)53/h9-12,19-20,23-26,29-30,44,55-56H,5-8,13-18H2,1-4H3,(H2,37,45)(H,38,46)(H,39,50)(H,40,47)(H,41,48)(H,42,49)(H,52,53)/t19-,20+,23+,24-,25-,26-,29-,30-/m0/s1

> <INCHI_KEY>
ITEVBMOXBGSYPB-DZZVYGJXSA-N

> <FORMULA>
C36H55N7O11S2

> <MOLECULAR_WEIGHT>
825.99

> <EXACT_MASS>
825.340097967

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
85.76254171815766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-[(2S)-3-carbamoyl-2-[(2S,3R)-2-[(2S,3S)-2-[(2R)-3-(4-ethoxyphenyl)-2-(3-sulfanylpropanamido)propanamido]-3-methylpentanamido]-3-hydroxybutanamido]propanamido]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
-1.341670587666669

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.72481211727429

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7623057072968913

> <JCHEM_POLAR_SURFACE_AREA>
275.65999999999997

> <JCHEM_REFRACTIVITY>
207.52120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-[(2S)-3-carbamoyl-2-[(2S,3R)-2-[(2S,3S)-2-[(2R)-3-(4-ethoxyphenyl)-2-(3-sulfanylpropanamido)propanamido]-3-methylpentanamido]-3-hydroxybutanamido]propanamido]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02066

> <NAME>
Large Fragment Metabolite (Atosiban)

$$$$