ContaminantDB: Showing structure for CHEM045134: methyl 3-carbamimidamido-4-methylbenzoate

46863881
  -OEChem-10101916103D

28 28  0     0  0  0  0  0  0999 V2000
   -2.6862   -1.4403   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.5644    0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.5423    0.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -2.0529    0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -1.3500   -1.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.5638    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    0.2477    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    0.4766    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -0.2958    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    2.3363   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    1.7926   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    2.1682    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -0.0897    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -1.2636   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -2.1151   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -1.3195    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    3.3626   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    2.4071   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    1.7106   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    3.2461   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    2.0334    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -3.1770   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -1.7215   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413   -2.0051    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -1.9424   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.8296   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -2.6158   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -2.0933    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46863881

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
8
2
7
1
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 -0.15
11 -0.15
12 0.14
13 0.63
14 0.55
15 0.28
16 0.15
17 0.15
18 0.15
2 -0.57
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.63
4 -0.85
5 -0.85
6 -0.14
7 0.18
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 donor
1 5 donor
4 3 4 5 14 cation
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02CB160900000003

> <PUBCHEM_MMFF94_ENERGY>
50.1434

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16879885501785310196
116883 192 18340765936428451277
11769659 78 18342173388573676507
11806522 49 18408039637157288520
12553582 1 18262512585583054667
12932764 1 17603857884805664601
13296908 3 18335419097397648531
13380535 76 17973157623826314064
14252887 29 18263085590312846163
14576447 43 17981880058497233175
15279308 51 18342452664669530663
15442244 35 18411421700527964793
15477762 27 18192990637378625955
15536298 74 18341050808418181865
161256 15 18335420162370657532
16945 1 18120083996735891097
17990270 104 18337389456320035417
18186145 218 17603859023040595755
19422 9 18341615949226774419
20645477 70 18264478654640195111
20871998 22 18410007753869493513
21501502 16 18411705395617703937
21501925 9 18339348768781806907
221490 88 18262523722443776619
22213442 358 18338796715524301704
2334 1 18336826506488024337
23402539 116 18262511495114963754
23419403 2 13709280037146580137
23557571 272 18056480539720555190
23559900 14 17834665008368066810
2748010 2 18261943081430483053
5902787 121 18409725132342438154
7364860 26 18270118049261983104
81228 2 18050016488885052360
81539 233 18045216304601874044
9709674 26 18190742140611498115

> <PUBCHEM_SHAPE_MULTIPOLES>
282.01
6.18
2.67
0.8
3.27
0.19
0.11
-4.21
0.07
-1.12
0.34
-0.33
-0.15
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.799

> <PUBCHEM_SHAPE_VOLUME>
160.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045134: methyl 3-carbamimidamido-4-methylbenzoate

Structure for CHEM045134: methyl 3-carbamimidamido-4-methylbenzoate