Mrv1652303261904102D          

 62 65  0  0  1  0            999 V2000
    1.4289    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0702    5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    6.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    6.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1055    8.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    8.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    8.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    9.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   10.2057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   10.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    9.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    8.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    7.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    5.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2823    5.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    6.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    7.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    7.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    7.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
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 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
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 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
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 37 47  1  0  0  0  0
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 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  4  0  0  0
 55 60  1  6  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019165

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CNC3=CC=CC=C13)N=C(O)[C@]([H])(CC(O)=O)N=C(O)CN=C(O)[C@]([H])(CCCCNC(N)=N)N=C(O)CCSSC[C@]([H])(N=C2O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1

> <INCHI_KEY>
CZKPOZZJODAYPZ-LROMGURASA-N

> <FORMULA>
C35H49N11O9S2

> <MOLECULAR_WEIGHT>
831.97

> <EXACT_MASS>
831.31561455

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
83.07962242198207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-1,9,12,15,18-pentahydroxy-3-(C-hydroxycarbonimidoyl)-20-[(1H-indol-3-yl)methyl]-21-oxo-3H,4H,7H,8H,11H,14H,17H,20H,21H,23H,24H,25H,25aH-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-17-yl]acetic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.4640674800786628

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3442012227615714

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9108921262641547

> <JCHEM_PKA_STRONGEST_BASIC>
12.031606338851239

> <JCHEM_POLAR_SURFACE_AREA>
342.3300000000001

> <JCHEM_REFRACTIVITY>
233.383

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eptifibatide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Eptifibatide

> <CAS>
188627-80-7

$$$$