| 1 | 5-Methylfurfural aminoguanidine bicarbonate.sdf
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| 2 | ChemDraw04212214253D
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| 3 |
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| 4 | 16 16 0 0 0 0 0 0 0 0999 V2000
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| 5 | -3.1996 0.7534 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 | -5.8979 0.4521 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 | 0.8794 -0.1234 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 | 2.1373 0.8999 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 | 4.8560 0.9803 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 | 3.6968 -1.4172 -0.0030 N 0 3 0 0 0 0 0 0 0 0 0 0
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| 11 | -1.9215 -0.1543 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 | -2.2707 -1.6954 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 | -4.4282 -0.2453 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 | -3.9183 -1.7648 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 | -0.4241 0.6345 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 | 3.4747 0.1713 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 | 5.8979 0.4231 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 | 4.8716 2.1620 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 | 4.7802 -1.8888 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 | 2.7791 -2.1620 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 | 1 7 1 0
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| 22 | 1 9 1 0
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| 23 | 2 9 1 0
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| 24 | 3 4 1 0
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| 25 | 3 11 2 0
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| 26 | 4 12 1 0
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| 27 | 5 12 1 0
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| 28 | 5 13 1 0
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| 29 | 5 14 1 0
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| 30 | 6 12 2 0
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| 31 | 6 15 1 0
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| 32 | 6 16 1 0
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| 33 | 7 8 2 0
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| 34 | 7 11 1 0
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| 35 | 8 10 1 0
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| 36 | 9 10 2 0
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| 37 | M CHG 1 6 1
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| 38 | M END
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| 39 | > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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| 40 | 0
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| 41 |
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| 42 | > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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| 43 | 0
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| 44 |
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| 45 | > <PUBCHEM_BOND_DEF_STEREO_COUNT>
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| 46 | 1
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| 47 |
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| 48 | > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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| 49 | 0
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| 50 |
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| 51 | > <PUBCHEM_CACTVS_TAUTO_COUNT>
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| 52 | 2
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| 53 |
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| 54 | > <PUBCHEM_COMPONENT_COUNT>
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| 55 | 1
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| 56 |
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| 57 | > <PUBCHEM_COMPOUND_CID>
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| 58 | 9570079
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| 59 |
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| 60 | > <PUBCHEM_CONFORMER_DIVERSEORDER>
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| 61 | 1
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| 62 | 2
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| 63 | 3
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| 64 | 4
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| 65 |
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| 66 | > <PUBCHEM_CONFORMER_ID>
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| 67 | 0092071F00000001
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| 68 |
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| 69 | > <PUBCHEM_CONFORMER_RMSD>
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| 70 | 0.6
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| 71 |
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| 72 | > <PUBCHEM_COORDINATE_TYPE>
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| 73 | 2
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| 74 | 5
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| 75 | 10
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| 76 |
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| 77 | > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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| 78 | 3
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| 79 |
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| 80 | > <PUBCHEM_FEATURE_SELFOVERLAP>
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| 81 | 45.815
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| 82 |
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| 83 | > <PUBCHEM_HEAVY_ATOM_COUNT>
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| 84 | 14
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| 85 |
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| 86 | > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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| 87 | 0
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| 88 |
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| 89 | > <PUBCHEM_MMFF94_ENERGY>
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| 90 | 25.9262
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| 91 |
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| 92 | > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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| 93 | 21
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| 94 | 1 -0.28
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| 95 | 10 -0.15
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| 96 | 11 0.22
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| 97 | 12 -0.15
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| 98 | 13 0.47
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| 99 | 14 0.55
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| 100 | 15 0.15
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| 101 | 16 0.15
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| 102 | 17 0.06
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| 103 | 18 0.4
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| 104 | 19 0.4
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| 105 | 2 -0.52
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| 106 | 20 0.4
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| 107 | 21 0.4
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| 108 | 3 -0.52
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| 109 | 4 0.96
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| 110 | 5 -0.45
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| 111 | 6 -0.45
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| 112 | 7 -0.85
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| 113 | 8 -0.85
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| 114 | 9 0.05
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| 115 |
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| 116 | > <PUBCHEM_PHARMACOPHORE_FEATURES>
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| 117 | 9
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| 118 | 1 1 acceptor
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| 119 | 1 2 acceptor
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| 120 | 1 2 anion
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| 121 | 1 3 acceptor
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| 122 | 1 5 acceptor
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| 123 | 1 7 donor
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| 124 | 1 8 donor
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| 125 | 4 6 7 8 14 cation
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| 126 | 5 1 9 10 11 12 rings
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| 127 |
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| 128 | > <PUBCHEM_SHAPE_FINGERPRINT>
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| 129 | 10014705 185 18410570721082074084
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| 130 | 124424 183 17917713521640213776
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| 131 | 12500047 106 18271802466963845822
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| 132 | 13675066 3 18187369843531988936
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| 133 | 14123238 8 18260830410148940948
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| 134 | 14943859 89 18408603668983682011
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| 135 | 152
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| 136 | 42433 33 18408887347869433094
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| 137 | 15375358 24 18273498979114240366
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| 138 | 15501527 16 18412266104099473697
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| 139 | 17834072 33 18343299309960591502
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| 140 | 17834076 25 17346601880679235016
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| 141 | 18186145 218 16805599321983751588
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| 142 | 1878
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| 143 | 16 3 17060622200492552067
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| 144 | 200 152 14764631910379594106
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| 145 | 20279233 1 17775294880211855222
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| 146 | 20645477 56 18409447020219540524
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| 147 | 20645477 70 18059861619506888750
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| 148 | 22485316 2 18341893017699018454
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| 149 | 23402539 116 18
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| 150 | 201994430935382581
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| 151 | 23559900 14 18272931635820536976
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| 152 | 300161 21 18411130364511817312
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| 153 | 366044 4 18411136944001151963
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| 154 | 42 15 18260267434647378802
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| 155 | 4214541 1 18410855464565729280
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| 156 | 42788 4 18410856568672926756
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| 157 | 5104073 3 18409729577876137874
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| 158 | 58051976 100 18338517551013448686
|
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| 159 | 6430166 295 18409165493624042604
|
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| 160 | 69090 78 18343861125758108959
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| 161 | 77779 3 18409168835530462098
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| 162 |
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| 163 | > <PUBCHEM_SHAPE_MULTIPOLES>
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| 164 | 245.6
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| 165 | 10.45
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| 166 | 1.34
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| 167 | 0.56
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| 168 | 7.02
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| 169 | 0.2
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|---|
| 170 | 0
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|---|
| 171 | -1.91
|
|---|
| 172 | 0
|
|---|
| 173 | -0.55
|
|---|
| 174 | 0
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|---|
| 175 | 0
|
|---|
| 176 | 0.02
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|---|
| 177 | 0
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|---|
| 178 |
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| 179 | > <PUBCHEM_SHAPE_SELFOVERLAP>
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| 180 | 509.991
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| 181 |
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| 182 | > <PUBCHEM_SHAPE_VOLUME>
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| 183 | 139.7
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| 184 |
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| 185 | $$$$
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