| 1 | 5-Nitro-2-thiophenecarboxaldehyde aminoguanidine bicarbonate_0.sdf
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| 2 | ChemDraw04212216543D
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| 3 |
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| 4 | 18 18 0 0 0 0 0 0 0 0999 V2000
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| 5 | -2.5011 0.7261 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 | -6.2670 -0.3782 -0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0
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| 7 | -5.2081 1.8532 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 | -5.1017 0.4357 -0.0008 N 0 3 0 0 0 0 0 0 0 0 0 0
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| 9 | 1.4302 -0.1189 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 | 2.6426 0.8673 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 | 5.2628 0.9448 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 | 4.1457 -1.3659 -0.0029 N 0 3 0 0 0 0 0 0 0 0 0 0
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| 13 | -1.2694 -0.1487 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 | -1.6059 -1.6341 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 | -3.6853 -0.2364 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 | -3.1938 -1.7010 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 | 0.1739 0.6115 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 | 3.9316 0.1651 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 | 6.2670 0.4078 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 | 5.2779 2.0837 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 | 5.1899 -1.8205 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 | 3.2612 -2.0837 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 | 1 9 1 0
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| 24 | 1 11 1 0
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| 25 | 2 4 1 0
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| 26 | 3 4 2 0
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| 27 | 4 11 1 0
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| 28 | 5 6 1 0
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| 29 | 5 13 2 0
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| 30 | 6 14 1 0
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| 31 | 7 14 1 0
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| 32 | 7 15 1 0
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| 33 | 7 16 1 0
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| 34 | 8 14 2 0
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| 35 | 8 17 1 0
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| 36 | 8 18 1 0
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| 37 | 9 10 2 0
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| 38 | 9 13 1 0
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| 39 | 10 12 1 0
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| 40 | 11 12 2 0
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| 41 | M CHG 3 2 -1 4 1 8 1
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| 42 | M END
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| 43 | > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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| 44 | 0
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| 45 |
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| 46 | > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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| 47 | 0
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| 48 |
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| 49 | > <PUBCHEM_BOND_DEF_STEREO_COUNT>
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| 50 | 1
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| 51 |
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| 52 | > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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| 53 | 0
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| 54 |
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| 55 | > <PUBCHEM_CACTVS_TAUTO_COUNT>
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| 56 | 2
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| 57 |
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| 58 | > <PUBCHEM_COMPONENT_COUNT>
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| 59 | 1
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| 60 |
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| 61 | > <PUBCHEM_COMPOUND_CID>
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| 62 | 9570079
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| 63 |
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| 64 | > <PUBCHEM_CONFORMER_DIVERSEORDER>
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| 65 | 1
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| 66 | 2
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| 67 | 3
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| 68 | 4
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| 69 |
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| 70 | > <PUBCHEM_CONFORMER_ID>
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| 71 | 0092071F00000001
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| 72 |
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| 73 | > <PUBCHEM_CONFORMER_RMSD>
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| 74 | 0.6
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| 75 |
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| 76 | > <PUBCHEM_COORDINATE_TYPE>
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| 77 | 2
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| 78 | 5
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| 79 | 10
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| 80 |
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| 81 | > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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| 82 | 3
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| 83 |
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| 84 | > <PUBCHEM_FEATURE_SELFOVERLAP>
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| 85 | 45.815
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| 86 |
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| 87 | > <PUBCHEM_HEAVY_ATOM_COUNT>
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| 88 | 14
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| 89 |
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| 90 | > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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| 91 | 0
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| 92 |
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| 93 | > <PUBCHEM_MMFF94_ENERGY>
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| 94 | 25.9262
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| 95 |
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| 96 | > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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| 97 | 21
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| 98 | 1 -0.28
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| 99 | 10 -0.15
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| 100 | 11 0.22
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| 101 | 12 -0.15
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| 102 | 13 0.47
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| 103 | 14 0.55
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| 104 | 15 0.15
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| 105 | 16 0.15
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| 106 | 17 0.06
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| 107 | 18 0.4
|
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| 108 | 19 0.4
|
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| 109 | 2 -0.52
|
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| 110 | 20 0.4
|
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| 111 | 21 0.4
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| 112 | 3 -0.52
|
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| 113 | 4 0.96
|
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| 114 | 5 -0.45
|
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| 115 | 6 -0.45
|
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| 116 | 7 -0.85
|
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| 117 | 8 -0.85
|
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| 118 | 9 0.05
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| 119 |
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| 120 | > <PUBCHEM_PHARMACOPHORE_FEATURES>
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| 121 | 9
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| 122 | 1 1 acceptor
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| 123 | 1 2 acceptor
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| 124 | 1 2 anion
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| 125 | 1 3 acceptor
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| 126 | 1 5 acceptor
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| 127 | 1 7 donor
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| 128 | 1 8 donor
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| 129 | 4 6 7 8 14 cation
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| 130 | 5 1 9 10 11 12 rings
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| 131 |
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| 132 | > <PUBCHEM_SHAPE_FINGERPRINT>
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| 133 | 10014705 185 18410570721082074084
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| 134 | 124424 183 17917713521640213776
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| 135 | 12500047 106 18271802466963845822
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| 136 | 13675066 3 18187369843531988936
|
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| 137 | 14123238 8 18260830410148940948
|
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| 138 | 14943859 89 18408603668983682011
|
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| 139 | 152
|
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| 140 | 42433 33 18408887347869433094
|
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| 141 | 15375358 24 18273498979114240366
|
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| 142 | 15501527 16 18412266104099473697
|
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| 143 | 17834072 33 18343299309960591502
|
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| 144 | 17834076 25 17346601880679235016
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| 145 | 18186145 218 16805599321983751588
|
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| 146 | 1878
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| 147 | 16 3 17060622200492552067
|
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| 148 | 200 152 14764631910379594106
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| 149 | 20279233 1 17775294880211855222
|
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| 150 | 20645477 56 18409447020219540524
|
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| 151 | 20645477 70 18059861619506888750
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| 152 | 22485316 2 18341893017699018454
|
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| 153 | 23402539 116 18
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| 154 | 201994430935382581
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| 155 | 23559900 14 18272931635820536976
|
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| 156 | 300161 21 18411130364511817312
|
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| 157 | 366044 4 18411136944001151963
|
|---|
| 158 | 42 15 18260267434647378802
|
|---|
| 159 | 4214541 1 18410855464565729280
|
|---|
| 160 | 42788 4 18410856568672926756
|
|---|
| 161 | 5104073 3 18409729577876137874
|
|---|
| 162 | 58051976 100 18338517551013448686
|
|---|
| 163 | 6430166 295 18409165493624042604
|
|---|
| 164 | 69090 78 18343861125758108959
|
|---|
| 165 | 77779 3 18409168835530462098
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| 166 |
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| 167 | > <PUBCHEM_SHAPE_MULTIPOLES>
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| 168 | 245.6
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| 169 | 10.45
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| 170 | 1.34
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| 171 | 0.56
|
|---|
| 172 | 7.02
|
|---|
| 173 | 0.2
|
|---|
| 174 | 0
|
|---|
| 175 | -1.91
|
|---|
| 176 | 0
|
|---|
| 177 | -0.55
|
|---|
| 178 | 0
|
|---|
| 179 | 0
|
|---|
| 180 | 0.02
|
|---|
| 181 | 0
|
|---|
| 182 |
|
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| 183 | > <PUBCHEM_SHAPE_SELFOVERLAP>
|
|---|
| 184 | 509.991
|
|---|
| 185 |
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| 186 | > <PUBCHEM_SHAPE_VOLUME>
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|---|
| 187 | 139.7
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| 188 |
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| 189 | $$$$
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