ContaminantDB: Showing structure for CHEM007985: Chloramben methyl ester

23714
  -OEChem-10091916363D

20 20  0     0  0  0  0  0  0999 V2000
    0.4078   -2.6428    0.0690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    2.9280   -0.1201 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.7426    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.5683   -1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -2.1643    0.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.0630   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -1.0961    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -1.0107    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    1.3074   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.2337    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.3927   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    0.0291   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.7857    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    2.2128   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    0.3007    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -2.0805    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -3.0759    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    1.2560   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.2242    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    1.3862    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23714

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.18
12 0.63
13 0.28
14 0.15
15 0.15
16 0.4
17 0.4
2 -0.18
3 -0.43
4 -0.57
5 -0.9
6 0.09
7 0.18
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 cation
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00005CA200000001

> <PUBCHEM_MMFF94_ENERGY>
46.5117

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17615687332835292277
10608611 8 18343579642661033448
12716758 59 18339649931777734982
13140716 1 18264495168704779601
13380535 21 18120954805876553389
13380535 76 18265885865871398661
14614273 12 18188479199362094125
15219456 202 18131918156839910430
15490181 7 18339928086924262271
16945 1 18408329869393019605
18380122 1 18130513040798009446
193761 8 18193557770635728171
20388701 513 18338796822455495985
20510252 161 18342176712699191336
20511035 2 17756447975343436607
20645464 45 18201719561364996336
20871998 184 18270682094257803271
21040471 1 18192154802203751005
21501502 16 18193272992649708415
21524375 3 17975978657383885941
21650355 55 18048864488430238506
2334 1 17977110381329568453
23402539 116 18126834121904431527
23419403 2 16192510701822331303
23559900 14 18126855889906587318
241688 4 18266465493388539491
2748010 2 18339090293286556943
305870 269 18264481789591320130
3071541 236 18187356610996349281
43471831 8 18333724719793844266
5255222 1 18048604724354791004
53812653 166 18124036732474042000
6333449 129 18413103978602826069
7364860 26 17909262486269727086
77492 1 17385445440508567092
81228 2 18335710463652516841

> <PUBCHEM_SHAPE_MULTIPOLES>
254.55
4.67
2.82
0.77
3.05
0.61
0.07
-2.32
-0.57
-1.91
-0.17
0.38
-0.03
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.591

> <PUBCHEM_SHAPE_VOLUME>
151.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007985: Chloramben methyl ester

Structure for CHEM007985: Chloramben methyl ester