Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:00:36 UTC

Update Date

2021-09-26 23:01:14 UTC

HMDB ID

HMDB0250036

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide

Description

SCHEMBL6870467 belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on SCHEMBL6870467. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[4-[(4as)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide 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


  Mrv1652309112109002D          

 39 44  0  0  0  0            999 V2000
    4.0859    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    2.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    3.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    3.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    4.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    5.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    5.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    6.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    5.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    7.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    8.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    7.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364    7.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944    6.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    6.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    5.3802    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
  1  6  1  0  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END

HMDB0250036
     RDKit          3D
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-...
 67 72  0  0  0  0  0  0  0  0999 V2000
   -3.9861   -2.6295   -1.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854   -1.8870   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -1.2062    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -1.2682   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -1.5520   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -1.6137   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -1.4027   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -1.5567   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -2.8155   -0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -0.7022   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.3112   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -0.5757   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -0.9011   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   -0.6224   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    0.7752   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1177    1.1065    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    0.7950    0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.4495    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    1.6752    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    2.9740   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    3.3185   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    2.3051   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    1.0057   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.6901   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.1131    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -0.8398    2.1050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.0474    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176   -1.8608   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895   -2.9953   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9344   -3.0737   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5578   -1.9614    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251   -0.8337    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424   -0.7658    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006    0.5115    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    1.1523    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    2.3915    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    2.9992    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    2.3732   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    1.1446   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -0.6231    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.7172   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -1.8491   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -1.6687   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -2.3090   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.0658    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -1.9896   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071   -0.3233   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    1.2017   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    1.1332    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2299    0.5421    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    2.1904    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    0.7038    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.3825    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    3.7241    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    4.3305   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    2.5965   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.2315   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -0.8250    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -3.8486   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4862   -3.9786   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6228   -2.0163    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3089    0.0368    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.6994    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    2.8541    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.9613    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    2.8704   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    0.6243   -1.6198 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  2  0
  2 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 27  4  1  0
 33 28  1  0
 39 34  1  0
 24 10  1  0
 17 12  1  0
 24 19  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
M  END


  Mrv1652309112109002D          

 39 44  0  0  0  0            999 V2000
    4.0859    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    2.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    3.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    3.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    4.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    5.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    5.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    6.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    5.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    7.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    8.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    7.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364    7.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944    6.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    6.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    5.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    5.3802    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
  1  6  1  0  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250036

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(C=CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2)=C1)C(=O)N1CC2COCCN2CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37)

> <INCHI_KEY>
TYWBAYRNYLDJBB-UHFFFAOYSA-N

> <FORMULA>
C32H28ClN3O3

> <MOLECULAR_WEIGHT>
538.04

> <EXACT_MASS>
537.1819195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
56.51375462097443

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-chloro-4-{13-oxa-1,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7-triene-9-carbonyl}phenyl)-[1,1'-biphenyl]-2-carboxamide

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.883489976333334

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.929700793064015

> <JCHEM_PKA_STRONGEST_BASIC>
5.455097438734443

> <JCHEM_POLAR_SURFACE_AREA>
61.88

> <JCHEM_REFRACTIVITY>
155.50029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-chloro-4-{13-oxa-1,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7-triene-9-carbonyl}phenyl)-[1,1'-biphenyl]-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250036
     RDKit          3D
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-...
 67 72  0  0  0  0  0  0  0  0999 V2000
   -3.9861   -2.6295   -1.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854   -1.8870   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -1.2062    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -1.2682   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -1.5520   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -1.6137   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -1.4027   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -1.5567   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -2.8155   -0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -0.7022   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.3112   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -0.5757   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -0.9011   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   -0.6224   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    0.7752   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1177    1.1065    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    0.7950    0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.4495    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    1.6752    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    2.9740   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    3.3185   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    2.3051   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    1.0057   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.6901   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.1131    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -0.8398    2.1050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.0474    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176   -1.8608   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895   -2.9953   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9344   -3.0737   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5578   -1.9614    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251   -0.8337    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424   -0.7658    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006    0.5115    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    1.1523    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    2.3915    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    2.9992    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    2.3732   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    1.1446   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -0.6231    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.7172   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -1.8491   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -1.6687   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -2.3090   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.0658    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -1.9896   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071   -0.3233   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    1.2017   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    1.1332    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2299    0.5421    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    2.1904    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    0.7038    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.3825    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    3.7241    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    4.3305   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    2.5965   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.2315   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -0.8250    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -3.8486   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4862   -3.9786   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6228   -2.0163    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3089    0.0368    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.6994    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    2.8541    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.9613    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    2.8704   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    0.6243   -1.6198 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  2  0
  2 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 27  4  1  0
 33 28  1  0
 39 34  1  0
 24 10  1  0
 17 12  1  0
 24 19  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  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       7.627   2.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.099   2.582   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.441   4.083   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.312   5.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.841   4.677   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.498   3.175   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.111   2.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.723   3.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.594   2.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.123   2.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.780   4.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.909   5.130   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.380   4.677   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.341   5.881   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.881   5.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.672   7.268   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.137   7.383   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.540   8.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.872   9.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.739  11.200   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.275  11.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.943   9.698   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.076   8.425   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.142  12.358   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.678  12.243   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.346  10.855   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.546  13.515   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.877  14.902   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.745  16.175   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.281  16.060   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.949  14.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.081  13.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.750  12.012   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.285  11.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.953  10.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.086   9.237   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.550   9.353   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.882  10.740   0.000  0.00  0.00           C+0
HETATM   39 Cl   UNK     0       2.336  10.043   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    5                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   19                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0250036
HETATM    1  O1  UNL     1      -3.986  -2.630  -1.590  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.385  -1.887  -0.623  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.424  -1.206   0.129  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.031  -1.268  -0.137  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.483  -1.552  -1.354  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.095  -1.614  -1.493  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.785  -1.403  -0.463  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.182  -1.557  -0.594  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.541  -2.816  -0.669  1.00  0.00           O  
HETATM   10  N2  UNL     1       3.284  -0.702  -0.651  1.00  0.00           N  
HETATM   11  C7  UNL     1       4.599  -1.311  -0.620  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.746  -0.576  -0.135  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.936  -0.901  -1.100  1.00  0.00           C  
HETATM   14  O3  UNL     1       8.138  -0.622  -0.465  1.00  0.00           O  
HETATM   15  C10 UNL     1       8.187   0.775  -0.288  1.00  0.00           C  
HETATM   16  C11 UNL     1       7.118   1.107   0.711  1.00  0.00           C  
HETATM   17  N3  UNL     1       5.818   0.795   0.074  1.00  0.00           N  
HETATM   18  C12 UNL     1       4.848   1.450   0.934  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.676   1.675   0.057  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.270   2.974  -0.044  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.211   3.319  -0.860  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.557   2.305  -1.586  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.951   1.006  -1.496  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.002   0.690  -0.678  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.190  -1.113   0.774  1.00  0.00           C  
HETATM   26 CL1  UNL     1       1.263  -0.840   2.105  1.00  0.00          CL  
HETATM   27  C20 UNL     1      -1.151  -1.047   0.935  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.818  -1.861  -0.437  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.589  -2.995  -0.706  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.934  -3.074  -0.484  1.00  0.00           C  
HETATM   31  C24 UNL     1      -8.558  -1.961   0.037  1.00  0.00           C  
HETATM   32  C25 UNL     1      -7.825  -0.834   0.309  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.442  -0.766   0.075  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.801   0.512   0.331  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.896   1.152   1.542  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.309   2.391   1.784  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.609   2.999   0.780  1.00  0.00           C  
HETATM   38  C31 UNL     1      -4.497   2.373  -0.457  1.00  0.00           C  
HETATM   39  C32 UNL     1      -5.084   1.145  -0.682  1.00  0.00           C  
HETATM   40  H1  UNL     1      -3.730  -0.623   0.970  1.00  0.00           H  
HETATM   41  H2  UNL     1      -2.113  -1.717  -2.225  1.00  0.00           H  
HETATM   42  H3  UNL     1       0.257  -1.849  -2.509  1.00  0.00           H  
HETATM   43  H4  UNL     1       4.784  -1.669  -1.681  1.00  0.00           H  
HETATM   44  H5  UNL     1       4.542  -2.309  -0.072  1.00  0.00           H  
HETATM   45  H6  UNL     1       6.137  -1.066   0.824  1.00  0.00           H  
HETATM   46  H7  UNL     1       6.896  -1.990  -1.278  1.00  0.00           H  
HETATM   47  H8  UNL     1       6.807  -0.323  -2.031  1.00  0.00           H  
HETATM   48  H9  UNL     1       7.868   1.202  -1.276  1.00  0.00           H  
HETATM   49  H10 UNL     1       9.170   1.133   0.011  1.00  0.00           H  
HETATM   50  H11 UNL     1       7.230   0.542   1.658  1.00  0.00           H  
HETATM   51  H12 UNL     1       7.151   2.190   0.898  1.00  0.00           H  
HETATM   52  H13 UNL     1       4.537   0.704   1.698  1.00  0.00           H  
HETATM   53  H14 UNL     1       5.221   2.382   1.355  1.00  0.00           H  
HETATM   54  H15 UNL     1       3.794   3.724   0.526  1.00  0.00           H  
HETATM   55  H16 UNL     1       1.858   4.331  -0.968  1.00  0.00           H  
HETATM   56  H17 UNL     1       0.737   2.596  -2.212  1.00  0.00           H  
HETATM   57  H18 UNL     1       1.510   0.231  -2.049  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.593  -0.825   1.886  1.00  0.00           H  
HETATM   59  H20 UNL     1      -6.067  -3.849  -1.114  1.00  0.00           H  
HETATM   60  H21 UNL     1      -8.486  -3.979  -0.710  1.00  0.00           H  
HETATM   61  H22 UNL     1      -9.623  -2.016   0.217  1.00  0.00           H  
HETATM   62  H23 UNL     1      -8.309   0.037   0.716  1.00  0.00           H  
HETATM   63  H24 UNL     1      -6.438   0.699   2.343  1.00  0.00           H  
HETATM   64  H25 UNL     1      -5.413   2.854   2.757  1.00  0.00           H  
HETATM   65  H26 UNL     1      -4.150   3.961   0.958  1.00  0.00           H  
HETATM   66  H27 UNL     1      -3.937   2.870  -1.242  1.00  0.00           H  
HETATM   67  H28 UNL     1      -5.025   0.624  -1.620  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   28
CONECT    3    4   40
CONECT    4    5    5   27
CONECT    5    6   41
CONECT    6    7    7   42
CONECT    7    8   25
CONECT    8    9    9   10
CONECT   10   11   24
CONECT   11   12   43   44
CONECT   12   13   17   45
CONECT   13   14   46   47
CONECT   14   15
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18
CONECT   18   19   52   53
CONECT   19   20   20   24
CONECT   20   21   54
CONECT   21   22   22   55
CONECT   22   23   56
CONECT   23   24   24   57
CONECT   25   26   27   27
CONECT   27   58
CONECT   28   29   29   33
CONECT   29   30   59
CONECT   30   31   31   60
CONECT   31   32   61
CONECT   32   33   33   62
CONECT   33   34
CONECT   34   35   35   39
CONECT   35   36   63
CONECT   36   37   37   64
CONECT   37   38   65
CONECT   38   39   39   66
CONECT   39   67
END

HMDB0250036
     RDKit          3D
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-...
 67 72  0  0  0  0  0  0  0  0999 V2000
   -3.9861   -2.6295   -1.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854   -1.8870   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -1.2062    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -1.2682   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -1.5520   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -1.6137   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -1.4027   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -1.5567   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -2.8155   -0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -0.7022   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.3112   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -0.5757   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -0.9011   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   -0.6224   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    0.7752   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1177    1.1065    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    0.7950    0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.4495    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    1.6752    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    2.9740   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    3.3185   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    2.3051   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    1.0057   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.6901   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.1131    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -0.8398    2.1050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.0474    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176   -1.8608   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895   -2.9953   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9344   -3.0737   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5578   -1.9614    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251   -0.8337    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424   -0.7658    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006    0.5115    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    1.1523    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    2.3915    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    2.9992    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    2.3732   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    1.1446   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -0.6231    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.7172   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -1.8491   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -1.6687   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -2.3090   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.0658    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -1.9896   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071   -0.3233   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    1.2017   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    1.1332    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2299    0.5421    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    2.1904    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    0.7038    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.3825    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    3.7241    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    4.3305   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    2.5965   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.2315   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -0.8250    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -3.8486   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4862   -3.9786   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6228   -2.0163    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3089    0.0368    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.6994    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    2.8541    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.9613    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    2.8704   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    0.6243   -1.6198 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  2  0
  2 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 27  4  1  0
 33 28  1  0
 39 34  1  0
 24 10  1  0
 17 12  1  0
 24 19  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₂₈ClN₃O₃

Average Molecular Weight

538.04

Monoisotopic Molecular Weight

537.1819195

IUPAC Name

N-(3-chloro-4-{13-oxa-1,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7-triene-9-carbonyl}phenyl)-[1,1'-biphenyl]-2-carboxamide

Traditional Name

N-(3-chloro-4-{13-oxa-1,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7-triene-9-carbonyl}phenyl)-[1,1'-biphenyl]-2-carboxamide

CAS Registry Number

Not Available

SMILES

ClC1=C(C=CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2)=C1)C(=O)N1CC2COCCN2CC2=CC=CC=C12

InChI Identifier

InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37)

InChI Key

TYWBAYRNYLDJBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Biphenyl
Benzodiazepine
1,4-benzodiazepine
Halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Aralkylamine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Morpholine
Oxazinane
Vinylogous halide
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Tertiary amine
Carboxamide group
Tertiary aliphatic amine
Amino acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen 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)

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	5.28	ALOGPS
logP	5.88	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	12.93	ChemAxon
pKa (Strongest Basic)	5.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.88 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	155.5 m³·mol⁻¹	ChemAxon
Polarizability	56.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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-2H]-	239.196	30932474
DeepCCS	[M+Na]+	214.621	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide	ClC1=C(C=CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2)=C1)C(=O)N1CC2COCCN2CC2=CC=CC=C12	6215.2	Standard polar	33892256
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide	ClC1=C(C=CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2)=C1)C(=O)N1CC2COCCN2CC2=CC=CC=C12	4525.5	Standard non polar	33892256
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide	ClC1=C(C=CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2)=C1)C(=O)N1CC2COCCN2CC2=CC=CC=C12	4771.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1C1=CC=CC=C1)C1=CC=C(C(=O)N2CC3COCCN3CC3=CC=CC=C32)C(Cl)=C1	4409.5	Semi standard non polar	33892256
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1C1=CC=CC=C1)C1=CC=C(C(=O)N2CC3COCCN3CC3=CC=CC=C32)C(Cl)=C1	4310.4	Standard non polar	33892256
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1C1=CC=CC=C1)C1=CC=C(C(=O)N2CC3COCCN3CC3=CC=CC=C32)C(Cl)=C1	6018.0	Standard polar	33892256
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1C1=CC=CC=C1)C1=CC=C(C(=O)N2CC3COCCN3CC3=CC=CC=C32)C(Cl)=C1	4621.7	Semi standard non polar	33892256
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1C1=CC=CC=C1)C1=CC=C(C(=O)N2CC3COCCN3CC3=CC=CC=C32)C(Cl)=C1	4537.4	Standard non polar	33892256
N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1C1=CC=CC=C1)C1=CC=C(C(=O)N2CC3COCCN3CC3=CC=CC=C32)C(Cl)=C1	6018.4	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 - N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide 10V, Positive-QTOF	splash10-000i-0000090000-6b3dcc8a1d06c16a778e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide 20V, Positive-QTOF	splash10-000i-0401090000-4d3c908284b339472554	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide 40V, Positive-QTOF	splash10-0f89-1911020000-12eef67e94714a8c6ba2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide 10V, Negative-QTOF	splash10-000i-0000090000-011f72aa0f87abd672b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide 20V, Negative-QTOF	splash10-001r-5216190000-c677dad72b6ff20062d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide 40V, Negative-QTOF	splash10-0f89-9432430000-b4fae01fcda450d92618	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

67171963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44208974

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 N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide (HMDB0250036)

MOL for HMDB0250036 (N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide)

3D MOL for HMDB0250036 (N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide)

3D SDF for HMDB0250036 (N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide)

3D-SDF for HMDB0250036 (N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide)

PDB for HMDB0250036 (N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide)

3D PDB for HMDB0250036 (N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide)

SMILES for HMDB0250036 (N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide)

INCHI for HMDB0250036 (N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide)

Structure for HMDB0250036 (N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide)

3D Structure for HMDB0250036 (N-[4-[(4As)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra