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Showing structure for T3D0963: Dipropylcarbamothioic acid S-ethyl ester
12968 -OEChem-09292114133D 31 30 0 0 0 0 0 0 0999 V2000 2.0152 0.1904 -0.3160 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -1.7949 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.0133 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 1.3527 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -0.5576 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.4522 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 -1.3533 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 -0.6708 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 3.8485 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 -1.9347 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -1.0308 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6587 -0.5151 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 1.4437 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 1.4858 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 0.2424 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -1.2264 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 2.3340 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 2.3657 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -0.7140 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 -2.1689 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 3.9883 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 4.6051 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 4.0207 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 -1.1406 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -2.4978 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -2.6130 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -1.2460 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -1.9600 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 -0.3140 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 0.4023 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -1.2635 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12968 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 60 53 30 61 12 21 23 43 49 56 27 58 51 36 19 29 39 44 26 4 46 62 9 25 7 55 48 45 14 11 57 40 17 41 33 37 8 38 15 31 54 24 2 13 59 47 32 52 5 42 35 3 18 10 20 6 22 28 16 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.37 11 0.23 2 -0.57 3 -0.66 4 0.3 5 0.3 8 0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 10 hydrophobe 1 12 hydrophobe 1 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 000032A800000001 > <PUBCHEM_MMFF94_ENERGY> 8.8932 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 108231 29 18262240052670076011 20671657 53 18269838773624837735 20711985 327 18270406108592201207 21029758 11 18337389456135386517 21061003 4 18262243338773705539 21296965 67 18340485663847047159 21339142 126 18339085878160143539 21339142 36 18410002243568923277 21426921 1 18339926996408608140 21524375 3 17541103060771052680 23380061 127 18339640036858978174 23402539 116 18411134736488136854 23557571 272 18272658917791623550 2748010 2 18268406075271462625 3250762 1 17768261110786860415 58734987 36 18339076124511148735 58734987 43 18266176308718847819 68521 5 18410573955340102197 7364860 26 17908703174427600253 81228 2 18339657628543979793 > <PUBCHEM_SHAPE_MULTIPOLES> 239.95 6.25 3.41 0.77 4.47 4.78 -0.01 -5.51 -1.01 -2.39 0.11 -0.07 -0.03 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 423.457 > <PUBCHEM_SHAPE_VOLUME> 158.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0963: Dipropylcarbamothioic acid S-ethyl ester