Mrv1533004251515332D          

 58 60  0  0  0  0            999 V2000
   11.7715   -2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6033   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7840   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902   -0.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8009   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6173   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4950    0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0056    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785    0.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233    2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325    2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    3.5671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    4.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    0.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    1.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -0.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -2.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -1.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -2.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878   -2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269   -3.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459   -3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068   -2.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -3.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366   -4.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5210   -2.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6392   -2.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523   -2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1690   -3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9352   -3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0508   -4.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7261    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680    3.1632    0.0000 O   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
  3  5  1  0  0  0  0
  5  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  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 36 37  1  0  0  0  0
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 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 14 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028080

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C1NC(=O)C(C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C(NC1=O)C(C)C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60N8O10S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-58-7)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52)

> <INCHI_KEY>
VUONXKFMSHMZHX-UHFFFAOYSA-N

> <FORMULA>
C39H60N8O10S

> <MOLECULAR_WEIGHT>
833.02

> <EXACT_MASS>
832.415311338

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.84809789587554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(butan-2-yl)-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.9948370533333342

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.465336331084245

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498566987580434

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331588837489

> <JCHEM_POLAR_SURFACE_AREA>
264.46999999999997

> <JCHEM_REFRACTIVITY>
213.8177000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-15-isopropyl-9-methyl-3-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclosquamosin G

$$$$