ContaminantDB: Showing structure for CHEM015313: 4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-, methyl ester

16725794
  -OEChem-10091910503D

25 26  0     0  0  0  0  0  0999 V2000
    2.0429   -2.4017   -0.3367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    1.6197   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    0.2995    1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.7615    0.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -1.1361    0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -3.2714   -0.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    1.0366    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    2.2686   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536    1.0864   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    0.1644    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -0.0561    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -1.8953   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -1.4054   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    0.6108    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    2.3185   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    1.1153    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    2.4882   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    3.1465    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759    1.1701   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    0.5195   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -3.7618   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -3.5992   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    3.0854   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    1.6289   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    2.8056    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16725794

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.59
11 0.4
12 0.41
13 0.18
14 0.63
15 0.28
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.43
20 0.1
21 0.4
22 0.4
3 -0.57
4 -0.62
5 -0.62
6 -0.9
7 -0.07
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 6 donor
3 4 5 10 cation
3 5 6 12 cation
6 4 5 10 11 12 13 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>
3

> <PUBCHEM_CONFORMER_ID>
00FF372200000001

> <PUBCHEM_MMFF94_ENERGY>
50.734

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.509

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18196369221783347599
11206711 2 18055912340720973359
11680986 33 18341052904594759754
12173636 292 18122906692498418276
13140716 1 18268996397262393435
13380535 21 18340782497616421275
13380535 76 18412537700128956187
13380536 305 18267030448638279999
13583140 156 17168134616520495041
13618510 140 18409170999804141437
14250199 8 18123468281142398349
14648413 74 18264215711893199539
14897335 6 18413100654282165321
15279308 100 18265621987180683446
15490181 8 18410287034234259174
16945 1 18197213861245702931
17134986 127 18408892827841677148
1741750 31 18341053033506991224
18186145 218 18199755734792597533
193761 8 18411984684361433654
20510252 161 17910683381784064576
20511035 2 18272925003811341790
20645477 56 18197228150960859208
20645477 70 17984974900577754477
20671657 1 18337395946173901268
21499 59 18410287000233171685
21501502 16 18411696599472005655
21524375 3 18335415772776625833
2255824 54 18195531389527781615
2334 1 18413109463561075155
23419403 2 14566145735214387419
23598291 2 17969769964677896400
2748010 2 18339935835129874643
3060560 45 18052532180010851223
3071541 12 18195816175744754004
3071541 158 18049448036867346198
53812653 8 18193559097500839938
58051976 378 18413383229255989061
7364860 26 17983570810674373195
81228 2 17909829074144902931

> <PUBCHEM_SHAPE_MULTIPOLES>
283.88
5.42
3.22
0.79
1.77
1.39
0.04
-4.22
-0.47
-1.44
-0.82
-0.17
-0.15
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.958

> <PUBCHEM_SHAPE_VOLUME>
164.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015313: 4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-, methyl ester

Structure for CHEM015313: 4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-, methyl ester