ContaminantDB: Showing structure for CHEM043158: 2-chloro-11(10H)-one-dibenzo[b,f][1,4]thiazepin

12998415
  -OEChem-10101914563D

25 27  0     0  0  0  0  0  0999 V2000
    4.7353    0.1151    1.5226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    1.0583   -1.7211 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -2.7494   -0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -1.7320   -0.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.5185   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.6768    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.7480   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    0.6054   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -1.7232   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.7093    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    1.8146   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -0.9919    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.5631   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    0.3588    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    1.6213    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -0.0328    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    1.2492    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -2.6629   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -1.6951    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    2.8109   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -1.9894    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    2.5630   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    2.4656    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -0.2888    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641    1.9990    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12998415

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 0.37
19 0.15
2 -0.2
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.55
5 0.09
6 0.12
7 0.1
8 0.1
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 donor
6 5 7 10 11 14 15 rings
6 6 8 12 13 16 17 rings
7 2 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00C6570F00000001

> <PUBCHEM_MMFF94_ENERGY>
65.4872

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18128550283593190145
1100329 8 14593199798631145120
11086676 242 18040151820984675880
11132069 177 18409163307443335029
11471102 22 18260835894695661904
11640471 11 17131824331434124981
12077114 3 18041550352441019589
12251169 10 18261110785408353992
12382932 28 18335424551827045609
12633257 1 18113622274363227281
12670546 177 10807933777791550872
12696612 119 18114191851472077173
12707595 3 10953461842382474162
12892183 10 18113899420007511856
13140716 1 18335701688654704816
14178342 30 18334868199249105915
15209289 33 17095237008467946320
15209294 21 18202273728173607664
15295992 7 17703217533666741176
15309172 13 18410847780958771270
15375462 189 17676476234195488952
15775835 57 18340496684596160625
16945 1 18409735058006454639
1813 80 16370726981409913342
18186145 218 17703803517302884454
19049666 15 17975134232321904861
19862831 5 11240011039575391193
20361792 2 15068343440637007613
21524375 3 18272650198644450767
21637258 2 15068333523520734600
21731228 192 18341330075876751842
21756936 100 17914614097642471036
22854114 59 18342178860430531537
23184049 59 18409162191147535450
23379529 103 11675464910248258120
23382010 3 12679459789617600156
23388829 49 18048322433819857247
23463225 33 18114467846033796157
24859131 72 18113897173813254275
2748010 2 17974846168559147479
2838139 119 14979663434521990258
58807428 26 18408039593680588971
6992083 37 18190731115166224566
7097593 13 18040705953286122466
7364860 26 18200324195004566959
81228 2 17764570411198304998
84936 31 17631454453673034559
90316 7 17386002845432759085

> <PUBCHEM_SHAPE_MULTIPOLES>
344.72
7.19
2.12
1.3
1.3
0.6
0.02
-1.49
-4.7
0.08
0.62
0.12
-0.05
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.229

> <PUBCHEM_SHAPE_VOLUME>
189.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043158: 2-chloro-11(10H)-one-dibenzo[b,f][1,4]thiazepin

Structure for CHEM043158: 2-chloro-11(10H)-one-dibenzo[b,f][1,4]thiazepin