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Showing structure for CHEM043019: Ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxo-1,4-dihydro-3-quinolinecarboxylate
11732152 -OEChem-10101914523D 38 40 0 0 0 0 0 0 0999 V2000 4.8672 -1.3455 -0.6850 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 0.9549 1.0923 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 2.7572 0.8262 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 0.8859 -0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7541 -2.9851 0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 0.5008 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0975 -1.5402 0.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 0.7120 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 2.1089 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 2.8388 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 3.2369 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -0.4264 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 0.5372 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 -1.7188 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 -0.6393 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -0.3226 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -1.8780 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -2.8612 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -1.4636 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 -2.7290 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 -0.6391 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 1.4067 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 0.6491 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 1.9604 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 2.3452 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 2.3417 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 3.4977 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 4.1689 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 3.1023 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 1.4517 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -3.8574 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -3.6254 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 1.1227 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 -0.1826 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 0.6449 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9042 2.1068 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3214 2.8001 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 1.9863 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 17 2 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11732152 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 6 15 11 8 3 9 12 7 5 13 10 2 1 14 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.11 10 -0.2 11 -0.2 12 0.1 13 -0.05 14 0.09 15 0.03 16 0.08 17 0.47 18 -0.15 19 0.11 2 -0.34 20 -0.15 21 0.71 22 0.96 23 0.28 25 0.1 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.34 30 0.15 31 0.15 32 0.15 4 -0.36 5 -0.57 6 -0.43 7 -0.57 8 -0.37 9 0.07 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 1 15 anion 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 6 12 14 16 18 19 20 rings 6 8 12 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 00B304B800000004 > <PUBCHEM_MMFF94_ENERGY> 82.0587 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.621 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17764309435811036383 10967382 1 18410860987877932190 11680986 33 18339932630936533410 11961588 58 12822717423718155144 12011746 2 18340495456594372750 12403259 226 18339362934101225414 12403259 415 18410018745054924251 12422481 6 18265876086531806680 12788726 201 18045222643662119928 13140716 1 18410569626329910274 13402501 40 18337389348793060676 14170010 4 18409168793103314453 14178342 30 18123743420694265738 14790565 3 17760092104892375284 15081414 286 18338807727831530877 15196674 1 18411703209600747475 1601671 61 18334860527984204829 16945 1 17762346112218497550 17093844 170 18409727331260263448 20739085 24 18266203710378042569 21421861 104 17968925397765989450 21452121 103 18341604906707633546 22182313 1 18262505992713251333 2334 1 18267590293873866638 23402539 116 18341890753829676463 23419403 2 17412713165368137226 23559900 14 18342175561858659994 238 59 16020831332674143852 2748010 2 18337112267536121926 3014063 31 18266177227979259197 335352 9 18410858720040371718 34934 24 18410288120771340226 350125 39 18410858729453011340 495365 180 17988631987071911699 5047190 48 18191581067403814284 5104073 3 18410298008255632955 59755656 215 18336829667594679334 6443956 14 18411141333236422788 7832392 63 18411139177194352391 81228 2 18043825190253714560 > <PUBCHEM_SHAPE_MULTIPOLES> 456.85 9.58 3.8 0.88 8.69 1.01 0 1.09 0.15 -1.17 0.25 -0.33 0.31 1.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 968.535 > <PUBCHEM_SHAPE_VOLUME> 260.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043019: Ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxo-1,4-dihydro-3-quinolinecarboxylate
