ContaminantDB: Showing structure for CHEM060064: 2-[4-(3,4-Dichlorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]acetonitrile

2803666
  -OEChem-09192602113D

23 24  0     0  0  0  0  0  0999 V2000
   -3.9891   -1.1433    1.3917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    1.5712   -0.2338 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -3.3981   -0.0962 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.6441   -0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.9614   -0.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -0.6912   -0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    2.3695    1.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.1269   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    0.0452   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -1.9777   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -0.7875    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.0426   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    1.5391   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -0.2785    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.5515   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    0.8912   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    1.9985    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.6436    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.5302   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.8472   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    2.0398   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -2.7452   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    2.4502   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  7 17  3  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2803666

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
17
11
7
13
19
12
3
21
1
16
18
2
22
10
15
6
20
14
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.5
11 -0.15
12 -0.15
13 0.26
14 0.18
15 -0.15
16 0.18
17 0.36
18 0.15
19 0.15
2 -0.18
22 0.37
23 0.15
3 -0.38
4 -0.24
5 -0.37
6 -0.51
7 -0.56
8 0.12
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 5 donor
1 7 acceptor
3 4 6 9 cation
5 4 5 6 9 10 rings
6 8 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002AC7D200000005

> <PUBCHEM_MMFF94_ENERGY>
65.9819

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335420119410214333
10967382 1 18119250567085502335
11132069 177 18113617902418913309
11471102 20 18266458715560939679
12507560 40 18409453596152035433
12788726 201 16609417486197411498
13140716 1 18336261262737204491
14178342 30 18113903779736777593
14787075 74 17628636654890207777
15219456 202 18408605863901906673
16945 1 18266176123908660183
18175812 5 18334018263675453751
18186145 218 18130519607766094604
19049666 15 17973722480703120605
200 152 18129936768198959863
20600515 1 16383079757997766994
20645477 70 18201154348048200215
21401589 2 17271150253318928824
21452121 103 18411411800269638504
21524375 3 18128250297655547782
21618674 25 18410004438592850689
21731228 192 18268143335226544098
22943178 12 18261115140948232271
2334 1 18335987565925128951
23557571 272 17968392194782374639
23558518 356 18191298489110650926
23559900 14 18114467751428250351
2748010 2 18334016090026382639
49207404 50 18335990860228394025
495365 180 18269822164796471433
5104073 3 18335424539184607833
6049 1 18262811674193837005
633830 44 17489046889133604009
7364860 26 18267582416560720534
7808743 9 17904769122009015084
81228 2 17617937375949538822
84936 182 18130783438954337560
8809292 202 17968952863839474403
90316 7 16950550104221098437
9709674 26 18191592952263468207

> <PUBCHEM_SHAPE_MULTIPOLES>
337.52
7.31
3.11
0.99
3.14
1.7
0.21
-3.91
1.91
-2
0.15
0.18
-0.22
1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.8

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060064: 2-[4-(3,4-Dichlorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]acetonitrile

Structure for CHEM060064: 2-[4-(3,4-Dichlorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]acetonitrile