ContaminantDB: Showing structure for CHEM019103: Carsalam

16258
  -OEChem-10091913543D

17 18  0     0  0  0  0  0  0999 V2000
   -0.9329    1.4264   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -2.6408   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340   -0.7211    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -0.5749    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -1.4175   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -1.1422    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    1.6411   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.3130    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    1.0755   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.6591    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -2.2195    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    2.7212   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -1.2801    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -0.7498    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.7150   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16258

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.15
11 -0.15
12 0.78
13 0.15
14 0.15
15 0.37
16 0.15
17 0.15
2 -0.57
3 -0.57
4 -0.49
5 0.09
6 0.08
7 0.54
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
6 1 4 5 6 7 12 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00003F8200000001

> <PUBCHEM_MMFF94_ENERGY>
35.1101

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265893558110496135
12423570 1 8474352074436473194
13380535 21 18338531840459092068
13380535 76 18413102870717587086
14325111 11 18410575084789997761
15775835 57 18334299751252372332
16945 1 18266741466258962020
193761 8 18050287273413843301
19973954 147 18193840568340689412
20645476 183 17895778256208374286
20871998 184 18056486277063971159
21040471 1 18410856589873469632
21501502 16 18338231690964506940
23235685 24 18412257311699856512
2334 1 18410856611211058631
23402655 69 18269542872111780869
23552423 10 18044656636061229084
23559900 14 18343029904802345076
241688 4 16825872855615370395
2748010 2 18410015437645074847
5084963 1 18130783400130384672
528886 8 18411132502719813096
53812653 166 18341888589324024952
63268167 104 18340771437927928128
6333449 129 18339921622919237028

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.96
2.1
0.58
0.27
0.78
0
-1.23
0
0.4
0
-0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.171

> <PUBCHEM_SHAPE_VOLUME>
118.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019103: Carsalam

Structure for CHEM019103: Carsalam