Mrv1533004171503472D          

 64 67  0  0  0  0            999 V2000
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    1.4740    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    1.5168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3148    0.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8365    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3193    1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3968    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2032    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7572    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    2.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6178    5.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9465    4.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    5.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318    5.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    6.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    5.1507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    5.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    6.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    5.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    5.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    6.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    7.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1121    6.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0783    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9523    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7020    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    2.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032025

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1NC(=O)C(CCC(O)=O)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H55N9O14/c1-20(2)34-41(64)50-16-6-9-29(50)40(63)47-26(11-14-32(54)55)37(60)44-21(3)35(58)46-27(12-15-33(56)57)38(61)48-28(17-22-18-42-24-8-5-4-7-23(22)24)36(59)43-19-30(51)45-25(39(62)49-34)10-13-31(52)53/h4-5,7-8,18,20-21,25-29,34,42H,6,9-17,19H2,1-3H3,(H,43,59)(H,44,60)(H,45,51)(H,46,58)(H,47,63)(H,48,61)(H,49,62)(H,52,53)(H,54,55)(H,56,57)

> <INCHI_KEY>
BZZYMYLXSCBOFH-UHFFFAOYSA-N

> <FORMULA>
C41H55N9O14

> <MOLECULAR_WEIGHT>
897.94

> <EXACT_MASS>
897.386847487

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
91.03036550774938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3,9-bis(2-carboxyethyl)-12-[(1H-indol-3-yl)methyl]-6-methyl-1,4,7,10,13,16,19,22-octaoxo-21-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanoic acid

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-3.0051191763333343

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.044302740358196

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5664584182182715

> <JCHEM_POLAR_SURFACE_AREA>
351.69999999999993

> <JCHEM_REFRACTIVITY>
218.64670000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3,9-bis(2-carboxyethyl)-12-(1H-indol-3-ylmethyl)-21-isopropyl-6-methyl-1,4,7,10,13,16,19,22-octaoxo-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Citrusin IV

> <CAS>
139626-31-6

$$$$