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Showing structure for CHEM060728: N'-{[2-(4-Methylpiperazino)phenyl]methylene}nicotinohydrazide
9580681 -OEChem-09192613333D 45 47 0 0 0 0 0 0 0999 V2000 -3.2226 2.3990 -0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -0.4976 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -3.3321 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 1.4653 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 0.6299 -0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9649 -1.9817 -0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 -1.1741 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 -1.2153 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -2.6245 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 -2.6637 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 0.9003 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -4.7301 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 1.5977 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 1.6584 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 2.9918 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 3.0525 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 3.7192 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 0.8671 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 1.1805 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 0.2163 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3616 0.5685 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 -1.0483 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3923 -0.3647 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 -1.6146 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 -0.6586 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 -1.1470 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -1.1888 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -0.7302 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -3.1198 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -2.6411 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -2.6817 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 -3.1883 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 -4.8301 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -5.2384 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -5.2669 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 1.1595 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 3.5423 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0299 3.6190 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 4.8048 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2359 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 -0.3660 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5291 1.5542 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -1.3865 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3580 -0.1219 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 -2.3781 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 18 2 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 22 1 0 0 0 0 6 24 2 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9580681 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 9 7 28 10 19 17 18 20 8 3 6 14 30 24 21 11 25 23 16 29 5 26 2 4 12 15 22 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 10 0.27 11 0.1 12 0.27 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.3 19 0.54 2 -0.84 20 0.09 21 -0.15 22 0.16 23 -0.15 24 0.16 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.51 40 0.06 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.37 6 -0.62 7 0.37 8 0.37 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 cation 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 6 11 13 14 15 16 17 rings 6 2 3 7 8 9 10 rings 6 6 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0092308900000001 > <PUBCHEM_MMFF94_ENERGY> 81.2028 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.681 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18341051938701787257 11405975 8 18339925909829991745 11421498 54 17632026303400047464 114674 6 18259988162873139290 11719270 70 18338509850564530152 12107183 9 18054237523009996041 12730499 353 18263934391524963448 13150687 139 17825692177542083540 13167823 11 18341896316212893733 13533116 47 18409451392997226049 13551218 46 18411984646666492531 13692114 37 18051401066214125954 13785724 45 17983025448533232767 138480 1 18266740182396348766 13955234 65 18341612650423281856 14863182 85 18263648523208406188 15003188 105 18041555850062780714 15250474 111 18199738301805589335 16992610 120 18120941870560022468 16992752 21 17906743501770143982 16993438 75 17612877414558806266 17492 89 18339924818570045121 17844677 252 18410580557111342777 17857418 61 18412821391915160599 17859628 70 18410576171632813094 1813 80 17676211282110992557 19427546 62 17977385267721757500 20465049 17 18271539679711431764 20567600 70 18264203626298658570 20645477 70 18409730677045016240 21133410 32 16303790938420807498 21197605 99 18120940761223479563 21421861 104 18412542128329837766 22224240 67 18268705194617787000 23559900 14 18341045216581882373 239999 70 18130235934014217772 25222932 49 18058167422169241695 33824 294 18410292557868130932 3421961 26 18339359665398712264 4073 2 18190185770668793577 5104073 3 18342460309891127329 57359948 33 17603580820786930197 59755656 215 18334860566559841228 6025842 7 18410012182207882324 613672 6 17833808509572696278 621550 34 18262511606278075620 6433294 58 18410012160548630907 6823239 73 17774176603740172670 7399639 24 18263348347601567612 7970288 3 17977665303694571938 88748 71 18264774259711058915 9658208 31 17765999781184991664 9709674 26 18335425672876540819 > <PUBCHEM_SHAPE_MULTIPOLES> 463.13 13.88 5.1 0.9 25.8 3 0.03 3.45 1.2 -8.71 0 -0.52 0.52 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 983.311 > <PUBCHEM_SHAPE_VOLUME> 257.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060728: N'-{[2-(4-Methylpiperazino)phenyl]methylene}nicotinohydrazide
