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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:25:24 UTC

Update Date

2021-09-26 23:01:52 UTC

HMDB ID

HMDB0250419

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione

Description

(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on (11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (11s)-11-benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112109252D          

 36 39  0  0  0  0            999 V2000
    9.2304    2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683    1.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8233    1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1005    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7673   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3067   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2255   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758   -1.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442   -2.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -1.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364   -0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    0.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491    1.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201    2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    2.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310    3.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413    3.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6098    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -2.3835    0.0000 Cl  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END

HMDB0250419
     RDKit          3D
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-me...
 69 72  0  0  0  0  0  0  0  0999 V2000
   -1.9860    4.0555   -1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    3.2455   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    3.4890    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    3.3988    1.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0649    6.0856    0.7559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    4.9296    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    3.8680    1.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    2.5562    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    2.3413    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6356    1.1016    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    0.0571   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -0.1060   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693   -1.1004   -2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -2.0030   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287   -1.8557   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539   -0.8606    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.1370    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -1.0662    0.6657 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9091   -1.2119   -3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9877    2.3168   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 20 15  1  0
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 32 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
M  END

  Mrv1652309112109252D          

 36 39  0  0  0  0            999 V2000
    9.2304    2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8233    1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7673   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2255   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758   -1.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7945   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4448   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
  6 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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250419

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CN=C2NC(CC3=CC=CC=C3)CNCCCNCCC3=CC=CC=C3CNC(=O)CN1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-10-5-4-9-21(22)11-14-29-12-6-13-30-17-23(33-26)15-20-7-2-1-3-8-20/h1-5,7-10,18,23,29-30H,6,11-17,19H2,(H,31,35)(H,32,33)

> <INCHI_KEY>
LYVSCNRRXJZCRV-UHFFFAOYSA-N

> <FORMULA>
C27H33ClN6O2

> <MOLECULAR_WEIGHT>
509.05

> <EXACT_MASS>
508.235352

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.36037443534053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-benzyl-25-chloro-1,4,14,18,21,23-hexaazatricyclo[20.3.1.0^{6,11}]hexacosa-6,8,10,22,24-pentaene-3,26-dione

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.060012760333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.983756664127302

> <JCHEM_PKA_STRONGEST_BASIC>
9.961642649375387

> <JCHEM_POLAR_SURFACE_AREA>
97.86

> <JCHEM_REFRACTIVITY>
152.06339999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-benzyl-25-chloro-1,4,14,18,21,23-hexaazatricyclo[20.3.1.0^{6,11}]hexacosa-6,8,10,22,24-pentaene-3,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250419
     RDKit          3D
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-me...
 69 72  0  0  0  0  0  0  0  0999 V2000
   -1.9860    4.0555   -1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    3.2455   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    3.4890    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    3.3988    1.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    4.6602    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    6.0856    0.7559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    4.9296    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    3.8680    1.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    2.5562    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    2.3413    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.1031    1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.7523    1.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.6778    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.1016    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    0.0571   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -0.1060   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693   -1.1004   -2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -2.0030   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287   -1.8557   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539   -0.8606    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.1370    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -1.0662    0.6657 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.5427   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -2.7443    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -3.4653   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -3.9752   -0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -3.4697   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -1.9796   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -1.2755   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.9198   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823   -1.2498   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118    0.1093   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    0.7473   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    0.0611   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.8388   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    2.1658   -0.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    4.5775    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    3.0281    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    5.9405    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.9612    2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -0.1594    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    1.9781   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    1.3790    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065    0.5744   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -1.2119   -3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881   -2.7876   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543   -2.5720    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -0.8067    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.2347   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    0.8706   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.9980    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -1.8577   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -0.7865   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -2.4287    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -3.4257    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -2.7927   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -4.3172   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -5.0120   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -3.7821   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   -3.8922   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -1.6774   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -1.5982    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -2.9834   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7318   -1.7261   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7223    0.6821   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    1.8039   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    0.2784   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    0.8928    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    2.3168   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36  2  1  0
 10  4  1  0
 20 15  1  0
 34 29  1  0
  3 37  1  0
  3 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      17.230   5.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.386   3.920   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      19.914   3.728   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      20.203   2.215   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.854   1.473   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.232  -0.093   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.239  -1.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.733  -2.713   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.221  -3.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.562  -1.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.720  -0.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.214  -1.837   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.701  -2.127   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.196  -3.581   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.203  -4.746   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.683  -3.871   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.676  -2.705   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.164  -2.995   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.157  -1.829   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.663  -0.375   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.175  -0.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.182  -1.251   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.695  -0.961   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      11.681   1.369   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      13.193   1.659   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.699   3.113   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      15.212   3.402   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      15.717   4.857   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.187   2.824   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.692   4.278   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.685   5.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.191   6.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.704   7.188   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.711   6.022   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.205   4.568   0.000  0.00  0.00           C+0
HETATM   36 Cl   UNK     0       9.658  -4.449   0.000  0.00  0.00          Cl+0
CONECT    1    2   28                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    1                                                       
CONECT   29   25   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   18                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0250419
HETATM    1  O1  UNL     1      -1.986   4.056  -1.292  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.435   3.245  -0.446  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.049   3.489   0.979  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.606   3.399   1.198  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.054   4.660   1.105  1.00  0.00           C  
HETATM    6 CL1  UNL     1      -1.065   6.086   0.756  1.00  0.00          CL  
HETATM    7  C4  UNL     1       1.285   4.930   1.256  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.009   3.868   1.500  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.531   2.556   1.609  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.186   2.341   1.450  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.329   1.103   1.543  1.00  0.00           O  
HETATM   12  N3  UNL     1       2.666   1.752   1.895  1.00  0.00           N  
HETATM   13  C7  UNL     1       3.319   0.678   1.177  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.636   1.102   0.594  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.353   0.057  -0.149  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.296  -0.106  -1.512  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.969  -1.100  -2.191  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.757  -2.003  -1.497  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.829  -1.856  -0.127  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.154  -0.861   0.547  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.371   0.137   0.147  1.00  0.00           C  
HETATM   22  N4  UNL     1       1.741  -1.066   0.666  1.00  0.00           N  
HETATM   23  C16 UNL     1       0.690  -1.543  -0.205  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.020  -2.744   0.433  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.781  -3.465  -0.618  1.00  0.00           C  
HETATM   26  N5  UNL     1      -2.023  -3.975  -0.087  1.00  0.00           N  
HETATM   27  C19 UNL     1      -3.188  -3.470  -0.819  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.076  -1.980  -0.819  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.384  -1.275  -0.808  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.573  -1.920  -1.073  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.782  -1.250  -1.059  1.00  0.00           C  
HETATM   32  C24 UNL     1      -6.812   0.109  -0.771  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.619   0.747  -0.507  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.412   0.061  -0.524  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.173   0.839  -0.225  1.00  0.00           C  
HETATM   36  N6  UNL     1      -3.255   2.166  -0.795  1.00  0.00           N  
HETATM   37  H1  UNL     1      -2.398   4.577   1.096  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.725   3.028   1.717  1.00  0.00           H  
HETATM   39  H3  UNL     1       1.675   5.941   1.174  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.258   1.961   2.819  1.00  0.00           H  
HETATM   41  H5  UNL     1       3.577  -0.159   1.872  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.527   1.978  -0.097  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.298   1.379   1.464  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.706   0.574  -2.105  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.909  -1.212  -3.270  1.00  0.00           H  
HETATM   46  H10 UNL     1       7.288  -2.788  -2.029  1.00  0.00           H  
HETATM   47  H11 UNL     1       7.454  -2.572   0.426  1.00  0.00           H  
HETATM   48  H12 UNL     1       6.259  -0.807   1.628  1.00  0.00           H  
HETATM   49  H13 UNL     1       3.011  -0.235  -0.708  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.655   0.871  -0.252  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.408  -0.998   1.634  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.196  -1.858  -1.160  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.058  -0.787  -0.445  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.612  -2.429   1.269  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.800  -3.426   0.879  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.925  -2.793  -1.486  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.159  -4.317  -1.027  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.995  -5.012  -0.114  1.00  0.00           H  
HETATM   59  H23 UNL     1      -4.074  -3.782  -0.219  1.00  0.00           H  
HETATM   60  H24 UNL     1      -3.233  -3.892  -1.833  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.592  -1.677  -1.789  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.508  -1.598   0.061  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.594  -2.983  -1.306  1.00  0.00           H  
HETATM   64  H28 UNL     1      -7.732  -1.726  -1.264  1.00  0.00           H  
HETATM   65  H29 UNL     1      -7.722   0.682  -0.746  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.624   1.804  -0.282  1.00  0.00           H  
HETATM   67  H31 UNL     1      -2.304   0.278  -0.680  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.992   0.893   0.861  1.00  0.00           H  
HETATM   69  H33 UNL     1      -3.988   2.317  -1.528  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   36
CONECT    3    4   37   38
CONECT    4    5   10
CONECT    5    6    7    7
CONECT    7    8   39
CONECT    8    9    9
CONECT    9   10   12
CONECT   10   11   11
CONECT   12   13   40
CONECT   13   14   21   41
CONECT   14   15   42   43
CONECT   15   16   16   20
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   48
CONECT   21   22   49   50
CONECT   22   23   51
CONECT   23   24   52   53
CONECT   24   25   54   55
CONECT   25   26   56   57
CONECT   26   27   58
CONECT   27   28   59   60
CONECT   28   29   61   62
CONECT   29   30   30   34
CONECT   30   31   63
CONECT   31   32   32   64
CONECT   32   33   65
CONECT   33   34   34   66
CONECT   34   35
CONECT   35   36   67   68
CONECT   36   69
END

HMDB0250419
     RDKit          3D
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-me...
 69 72  0  0  0  0  0  0  0  0999 V2000
   -1.9860    4.0555   -1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    3.2455   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    3.4890    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    3.3988    1.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    4.6602    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    6.0856    0.7559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    4.9296    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    3.8680    1.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    2.5562    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    2.3413    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.1031    1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.7523    1.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.6778    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.1016    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    0.0571   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -0.1060   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693   -1.1004   -2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -2.0030   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287   -1.8557   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539   -0.8606    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.1370    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -1.0662    0.6657 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.5427   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -2.7443    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -3.4653   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -3.9752   -0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -3.4697   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -1.9796   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -1.2755   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.9198   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823   -1.2498   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118    0.1093   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    0.7473   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    0.0611   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.8388   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    2.1658   -0.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    4.5775    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    3.0281    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    5.9405    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.9612    2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -0.1594    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    1.9781   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    1.3790    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065    0.5744   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -1.2119   -3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881   -2.7876   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543   -2.5720    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -0.8067    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.2347   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    0.8706   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.9980    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -1.8577   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -0.7865   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -2.4287    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -3.4257    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -2.7927   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -4.3172   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -5.0120   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -3.7821   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   -3.8922   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -1.6774   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -1.5982    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -2.9834   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7318   -1.7261   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7223    0.6821   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    1.8039   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    0.2784   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    0.8928    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    2.3168   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36  2  1  0
 10  4  1  0
 20 15  1  0
 34 29  1  0
  3 37  1  0
  3 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₃ClN₆O₂

Average Molecular Weight

509.05

Monoisotopic Molecular Weight

508.235352

IUPAC Name

20-benzyl-25-chloro-1,4,14,18,21,23-hexaazatricyclo[20.3.1.0^{6,11}]hexacosa-6,8,10,22,24-pentaene-3,26-dione

Traditional Name

20-benzyl-25-chloro-1,4,14,18,21,23-hexaazatricyclo[20.3.1.0^{6,11}]hexacosa-6,8,10,22,24-pentaene-3,26-dione

CAS Registry Number

Not Available

SMILES

ClC1=CN=C2NC(CC3=CC=CC=C3)CNCCCNCCC3=CC=CC=C3CNC(=O)CN1C2=O

InChI Identifier

InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-10-5-4-9-21(22)11-14-29-12-6-13-30-17-23(33-26)15-20-7-2-1-3-8-20/h1-5,7-10,18,23,29-30H,6,11-17,19H2,(H,31,35)(H,32,33)

InChI Key

LYVSCNRRXJZCRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Imidolactam
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Amino acid or derivatives
Carboxamide group
Lactam
Haloalkene
Chloroalkene
Organoheterocyclic compound
Carboxylic acid amidine
Azacycle
Secondary aliphatic amine
Enamine
Amidine
Secondary amine
Vinyl chloride
Vinyl halide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.87	ALOGPS
logP	2.06	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.98	ChemAxon
pKa (Strongest Basic)	9.96	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.86 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	152.06 m³·mol⁻¹	ChemAxon
Polarizability	54.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.662	30932474
DeepCCS	[M-H]-	211.304	30932474
DeepCCS	[M-2H]-	244.425	30932474
DeepCCS	[M+Na]+	219.755	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione	ClC1=CN=C2NC(CC3=CC=CC=C3)CNCCCNCCC3=CC=CC=C3CNC(=O)CN1C2=O	5648.5	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione	ClC1=CN=C2NC(CC3=CC=CC=C3)CNCCCNCCC3=CC=CC=C3CNC(=O)CN1C2=O	4437.9	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione	ClC1=CN=C2NC(CC3=CC=CC=C3)CNCCCNCCC3=CC=CC=C3CNC(=O)CN1C2=O	4466.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #1	C[Si](C)(C)N1C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CCNCCCNCC1CC1=CC=CC=C1)C2=O	4461.3	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #1	C[Si](C)(C)N1C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CCNCCCNCC1CC1=CC=CC=C1)C2=O	4167.0	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #1	C[Si](C)(C)N1C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CCNCCCNCC1CC1=CC=CC=C1)C2=O	5931.4	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #2	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	4642.3	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #2	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	4210.8	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #2	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	6303.3	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #3	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4673.3	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #3	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4215.9	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #3	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	6428.5	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #4	C[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC1=O)C2=O	4421.7	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #4	C[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC1=O)C2=O	4217.7	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TMS,isomer #4	C[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC1=O)C2=O	6242.4	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #1	C[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC1=O)C2=O	4268.5	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #1	C[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC1=O)C2=O	4252.4	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #1	C[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC1=O)C2=O	5724.3	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #2	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4557.6	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #2	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4239.0	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #2	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	5905.4	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #3	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C1	4481.4	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #3	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C1	4248.8	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #3	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C1	5787.8	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #4	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4761.2	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #4	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4297.1	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #4	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	6340.0	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #5	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C)C(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	4465.8	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #5	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C)C(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	4325.9	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #5	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C)C(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	6134.8	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #6	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	4487.8	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #6	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	4299.0	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TMS,isomer #6	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	6244.7	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #1	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	4389.1	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #1	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	4307.9	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #1	C[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	5592.4	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #2	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C)C(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C1	4321.6	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #2	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C)C(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C1	4336.9	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #2	C[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C)C(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C1	5492.2	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #3	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4622.7	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #3	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4286.9	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #3	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	5715.8	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #4	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	4561.8	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #4	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	4396.2	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TMS,isomer #4	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	6057.3	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,4TMS,isomer #1	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	4488.6	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,4TMS,isomer #1	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	4381.4	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,4TMS,isomer #1	C[Si](C)(C)N1CCCN([Si](C)(C)C)CC(CC2=CC=CC=C2)N([Si](C)(C)C)C2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C)CC3=CC=CC=C3CC1)C2=O	5377.8	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CCNCCCNCC1CC1=CC=CC=C1)C2=O	4676.0	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CCNCCCNCC1CC1=CC=CC=C1)C2=O	4395.5	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CCNCCCNCC1CC1=CC=CC=C1)C2=O	6026.8	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	4841.8	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	4416.1	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	6444.9	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4857.6	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4425.1	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	6581.7	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC1=O)C2=O	4634.4	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC1=O)C2=O	4412.5	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC1=O)C2=O	6374.5	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC1=O)C2=O	4721.2	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC1=O)C2=O	4654.9	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2=CC=CC=C2CCNCCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC1=O)C2=O	5824.2	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4946.9	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4634.8	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	6024.2	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C1	4892.3	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C1	4635.1	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CNC(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C1	5928.4	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	5141.0	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4666.7	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	6516.7	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C(C)(C)C)C(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	4880.9	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C(C)(C)C)C(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	4693.4	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C(C)(C)C)C(=O)CN2C(Cl)=CN=C(NC(CC3=CC=CC=C3)C1)C2=O	6282.7	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C(C)(C)C)CC3=CC=CC=C3CC1)C2=O	4880.7	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C(C)(C)C)CC3=CC=CC=C3CC1)C2=O	4671.0	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C(C)(C)C)CC3=CC=CC=C3CC1)C2=O	6404.7	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C(C)(C)C)CC3=CC=CC=C3CC1)C2=O	4997.5	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C(C)(C)C)CC3=CC=CC=C3CC1)C2=O	4859.2	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCNCC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C(C)(C)C)CC3=CC=CC=C3CC1)C2=O	5671.3	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C(C)(C)C)C(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C1	4965.5	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C(C)(C)C)C(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C1	4878.6	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCC2=CC=CC=C2CN([Si](C)(C)C(C)(C)C)C(=O)CN2C(Cl)=CN=C(C2=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C1	5598.6	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	5214.1	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	4815.5	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CC(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C2=NC=C(Cl)N(CC(=O)NCC3=CC=CC=C3CC1)C2=O	5848.2	Standard polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C(C)(C)C)CC3=CC=CC=C3CC1)C2=O	5159.2	Semi standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C(C)(C)C)CC3=CC=CC=C3CC1)C2=O	4908.3	Standard non polar	33892256
(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CC(CC2=CC=CC=C2)NC2=NC=C(Cl)N(CC(=O)N([Si](C)(C)C(C)(C)C)CC3=CC=CC=C3CC1)C2=O	6200.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione 10V, Positive-QTOF	splash10-0a4i-0000090000-5b652e44e07684e590c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione 20V, Positive-QTOF	splash10-0a4i-0000090000-5b652e44e07684e590c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione 40V, Positive-QTOF	splash10-0036-4000900000-c6cb1455ffb9d095f839	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione 10V, Negative-QTOF	splash10-0a4i-4000090000-b5c2ef1697c6802267ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione 20V, Negative-QTOF	splash10-0a4i-6000090000-1080a5fc1110af8f3053	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione 40V, Negative-QTOF	splash10-001i-9000000000-e017565cfef8ec43d4e2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963306

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione (HMDB0250419)

MOL for HMDB0250419 ((11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione)

3D MOL for HMDB0250419 ((11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione)

3D SDF for HMDB0250419 ((11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione)

3D-SDF for HMDB0250419 ((11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione)

PDB for HMDB0250419 ((11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione)

3D PDB for HMDB0250419 ((11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione)

SMILES for HMDB0250419 ((11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione)

INCHI for HMDB0250419 ((11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione)

Structure for HMDB0250419 ((11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione)

3D Structure for HMDB0250419 ((11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra