ContaminantDB: Showing structure for CHEM043666: 3-Nitro-9H-carbazole

76503
  -OEChem-10101915123D

24 26  0     0  0  0  0  0  0999 V2000
    4.6445   -0.1041   -0.0026 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5480   -2.0059    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.7935    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.7515   -0.0006 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0864   -0.0440    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -0.4334    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.3505    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    0.7346   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.7524    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    2.0748    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -1.6756    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261    0.7246   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.0420    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    1.3508    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -1.7018   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -0.5181   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    2.7660   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -1.8385    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    3.1597   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -2.6075    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    1.6462   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.9193   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -2.6571   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -0.5601   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  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 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
76503

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.52
10 -0.15
11 -0.15
12 -0.15
13 0.13
14 -0.15
15 -0.15
16 -0.15
17 0.27
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.03
4 0.91
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00012AD700000001

> <PUBCHEM_MMFF94_ENERGY>
40.3883

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338512045071330517
10616163 171 18340771536707485807
10967382 1 18266740366573260931
11132069 177 18410849966891409657
11471102 20 18337949090627399469
11543360 7 15719683146378510375
11769659 78 18340766030811859701
11806522 49 18408603686464140436
12032990 46 18410858763000223435
12251169 10 18343021103158522371
13140716 1 18340494455977535185
13221675 6 18408884027348068851
13288520 33 18412547583228408534
13296908 3 18337109072439136667
13690532 89 18410572881777437719
14115302 16 17822020829915191591
14252887 29 17918001564022996070
14289901 80 15770059419146517200
14911166 2 18336537245062673365
15196674 1 18410574032812868261
15375462 189 18114461171506821530
15442244 35 18411984654549532473
15536298 74 18342175626162155376
16945 1 18410573951113758465
17804303 29 18341898489033731397
18186145 218 17531237409459938963
18522853 276 18341894095208347688
19422 9 18410860996668177385
200 152 17988635312051448759
20281475 54 18410296882794430140
20645477 70 18410571833615838463
21267235 1 18410583906832210803
21501502 16 18339648944273139821
21501925 9 18411974793330773768
221490 88 18190748724279014915
2255824 54 17968377948280843336
23366157 5 17969218018083105804
23402539 116 18201994413966522909
23463225 33 18411420626326912501
23559900 14 18412256259802264232
2748010 2 18338229491878227253
335352 9 18338798905989492477
4921388 177 15936702561425922731
5104073 3 18411702127400598817
7364860 26 18269272542184916720
8809292 202 18261115213820563563
9709674 26 18263927811693133587

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
7.56
2.02
0.59
1.57
0.08
0
-2.9
0
0.28
0
-0.06
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.371

> <PUBCHEM_SHAPE_VOLUME>
163.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043666: 3-Nitro-9H-carbazole

Structure for CHEM043666: 3-Nitro-9H-carbazole