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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM022007: N-Desmethylpromazine
28315 -OEChem-09042101043D 37 39 0 0 0 0 0 0 0999 V2000 -2.7741 1.2633 -0.5239 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 -0.1551 -0.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 -0.9004 -0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -0.8073 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -1.1620 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 1.2504 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 -0.9880 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -1.7985 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 2.0025 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 -0.4577 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 1.9551 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -2.3700 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 3.3954 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 -1.2870 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 3.3388 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1559 -3.1889 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 4.0602 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 -2.6474 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.5031 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -1.7033 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 -0.1601 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.8625 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1466 -0.2947 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -2.7258 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 -2.0681 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 1.4700 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 -2.8692 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 3.9786 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 -0.8804 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 -0.0255 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 3.8489 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -4.2497 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 5.1358 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 -3.2795 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 -1.7098 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 -0.8151 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5617 -2.4319 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 28315 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 14 13 16 6 8 15 17 3 5 9 2 4 11 12 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.2 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 4 0.37 6 0.1 7 0.1 8 0.27 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 cation 1 3 cation 1 3 donor 6 1 2 6 7 9 10 rings 6 6 9 11 13 15 17 rings 6 7 10 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00006E9B00000001 > <PUBCHEM_MMFF94_ENERGY> 61.2928 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.477 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410856606980109463 10906281 52 18199476458892234581 10967382 1 17617375525470497189 1100329 8 18410577241095896937 11578080 2 17170358988483026996 11680986 33 18340473582151918993 12173636 292 17906162959054612684 12553582 1 18409440388674400467 12788726 201 18261956241574320826 12839892 36 17115493598590796866 13027679 85 18409726249139306645 13140716 1 18411704270821601753 138480 1 15312379608192911968 14081887 123 18266722628907130650 14787075 74 18043250348189679386 14790565 3 18051420565049943705 15006816 218 17762053641708446385 15042514 8 18265618692904019498 16945 1 18194967331741797397 19591789 44 17112694246413171844 20510252 161 17981886345901917536 20905425 154 18267311017408592020 21029758 11 18411128135044106199 21339142 51 18409443652943945335 21524375 3 17191769494979893900 21650355 55 18337943494137365250 2297311 6 18340498789805791374 2334 1 18338231669716777189 23366157 5 17898848221221125268 23419403 2 17972570411402145631 23557571 272 18200318698137368758 23559900 14 18267293425554993019 238078 22 18410297982480020814 2748010 2 18338784711101525429 3091708 16 9207584699295086272 3178227 256 18264501590156056617 335352 9 18410292506708091615 352729 6 17761202220218813818 394222 165 16521859076236612273 43471831 8 17473541833693155731 4409770 3 18190456065376166733 484989 97 18334569162747052303 54173680 148 18338515231725586864 68521 5 18410577245459176150 7364860 26 18050567644647301451 81228 2 18128265484327571089 9709674 26 17975973490491308323 9981440 41 17400076379509429776 > <PUBCHEM_SHAPE_MULTIPOLES> 384.9 6.76 5.11 0.73 9.09 4.2 0 -7.17 -0.67 -1.34 0.78 0.09 -0.03 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 807.255 > <PUBCHEM_SHAPE_VOLUME> 216.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022007: N-Desmethylpromazine
