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Showing structure for CHEM060315: N1-(4-Fluoro-5-morpholino-2-nitrophenyl)acetamide
2797994 -OEChem-09192606513D 34 35 0 0 0 0 0 0 0999 V2000 -1.5385 -2.6443 -0.0863 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 0.8106 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -2.8587 -0.1668 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0602 -0.7769 -0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 3.1754 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 0.0468 0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 1.1472 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 -1.6284 -0.0991 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6140 1.3447 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 -0.5063 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 1.2554 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5677 -0.5008 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -0.3582 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 0.5828 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -1.7240 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 0.1746 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 -1.1829 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 -2.1322 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 2.5367 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 3.2385 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 1.6430 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 2.1088 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 0.1252 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 -1.5236 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3804 2.2420 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 0.5739 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 -1.2005 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 -0.8077 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 1.6190 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -3.1990 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 0.8180 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 2.9279 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 4.3209 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 2.9907 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M CHG 2 3 -1 8 1 M END > <PUBCHEM_COMPOUND_CID> 2797994 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.19 10 0.37 11 0.28 12 0.28 13 0.1 14 -0.15 15 0.19 16 0.12 17 0.13 18 -0.15 19 0.57 2 -0.56 20 0.06 29 0.15 3 -0.52 30 0.15 31 0.37 4 -0.52 5 -0.57 6 -0.84 7 -0.55 8 0.91 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 13 14 15 16 17 18 rings 6 2 6 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 002AB1AA00000001 > <PUBCHEM_MMFF94_ENERGY> 76.439 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.753 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18051132484650609734 10608611 8 18334574633892114021 10967382 1 18411138047849711152 11471102 20 18339078194342604415 11680986 33 18335427910295967651 12173636 292 17474667733785180172 12390115 104 17764889261054687720 12403259 226 18262515892918407765 12403259 415 18186518787763527141 12403260 363 18340478989847631801 13134695 92 18267015068687298046 13140716 1 18336825398328745242 138480 1 18339080376528856080 15042514 8 16896799662880943634 15196674 1 18410293640447504059 15219456 202 18334576854326824585 15475509 35 16950557770589496738 16945 1 18341055129271488470 18186145 218 18272379671823850377 18785283 64 18334576888665730268 200 152 18059003987646883271 20645477 70 18412824672879953783 20671657 1 18412269457946419484 20681677 76 18334856143212634907 21029758 11 18267584611457696838 21501502 16 18269550718352294486 21524375 3 17911524508152991156 221490 88 18408610270596517667 23175994 123 18266746766148599535 23227448 37 18340485681006109959 23366157 5 18114457976747452522 23402539 116 18056468453018329414 23557571 272 17168145586373312997 23558518 356 17971470955778203658 23559900 14 18411696552295878898 2748010 2 18338242685891185982 3091708 16 9288335037042631266 3286 77 18334016047314170919 34934 24 18411130317283508018 350125 39 18266465475776419658 3524813 1 18187076209529601213 474 4 18413103987287673929 5104073 3 18334863827135793241 633830 44 17988376896712173117 7364860 26 18411983589550448368 9709674 26 18335704970463490675 9981440 41 17978781638893018976 9999458 23 18334576819650822119 > <PUBCHEM_SHAPE_MULTIPOLES> 365.9 8.22 3.48 0.73 5.09 0.86 -0.01 2.4 -0.05 -4.27 0.1 0.5 0.08 0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 771.975 > <PUBCHEM_SHAPE_VOLUME> 205.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060315: N1-(4-Fluoro-5-morpholino-2-nitrophenyl)acetamide
