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Showing structure for CHEM018164: Fluspirilene
3396 -OEChem-03112021183D 66 70 0 1 0 0 0 0 0999 V2000 -3.1798 3.3759 -3.9442 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5832 -4.3594 0.5724 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 2.9173 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -0.3226 -0.3767 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1347 1.2038 1.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7109 1.4931 -0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.6741 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 0.1831 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 1.1665 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.0263 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 1.9422 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 1.8506 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.1839 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 1.9084 2.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -1.5945 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 2.0135 2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 0.6223 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 0.6803 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -2.1281 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -2.4384 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 1.4111 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 -0.6877 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -3.4065 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 -3.7169 -1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 -4.2009 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 2.7702 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -0.7607 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 0.6899 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 -1.8036 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.4390 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7801 -2.0116 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 1.3588 -2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -3.0544 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 2.7334 -2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -3.1584 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 0.1828 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -0.8556 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 0.3389 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 1.8089 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 1.9953 2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.5054 3.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 2.0927 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 2.9383 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.2778 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 -0.4059 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 1.3609 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 2.9135 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 2.1066 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 2.5026 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 2.6730 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 0.0192 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.1329 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 1.2520 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -1.5643 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 -2.1097 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -3.7840 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -4.3360 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -5.1963 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 3.3287 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 0.1269 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -0.3725 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -1.7669 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5090 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8627 -2.0930 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 0.8112 -3.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -3.9474 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 55 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 28 32 2 0 0 0 0 28 61 1 0 0 0 0 29 33 2 0 0 0 0 29 62 1 0 0 0 0 30 34 2 0 0 0 0 30 63 1 0 0 0 0 31 35 2 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3396 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 9 20 25 37 26 32 42 6 24 18 27 36 8 22 35 14 23 31 41 11 12 43 5 15 16 34 17 13 40 45 10 4 28 19 38 39 30 29 3 2 33 44 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.19 10 0.27 11 0.27 12 0.57 13 0.67 14 0.27 15 0.1 18 0.29 19 -0.15 2 -0.19 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.19 4 -0.84 48 0.37 5 -0.81 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.43 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 4 6 7 12 13 rings 6 15 19 20 23 24 25 rings 6 21 26 28 30 32 34 rings 6 22 27 29 31 33 35 rings 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <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> 00000D4400000001 > <PUBCHEM_MMFF94_ENERGY> 104.0035 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.678 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17916325865869570465 10842077 115 18195497377512855621 10928967 22 17132105849397601076 10974685 15 17894922818961269282 11135926 11 18131627894576747312 11227688 84 17917423228942858452 11377469 6 16844749598059840992 11434127 23 18041558143643323086 12633257 1 14549022086788483504 12788726 201 17241589754631256985 13402501 40 18198912585172841091 1361 87 18054239721711543894 14092694 8 18041295338652532184 14251757 17 18337111146644655194 14480069 147 18059857233727749919 14556957 393 16153695549428791911 14910302 57 18408326562426431247 15392192 29 17340144247300865046 15448158 6 17845096353763067895 15537594 2 17060340751217307248 16067690 210 16082805541849511526 17909252 39 17917443003579477522 18365409 1 15889969245901490037 19319366 153 17845934164701448680 19958102 18 18261388885236952863 21033650 10 17169000980186149376 21315759 227 18342741780198284690 22393880 68 18188774938041219762 235170 7 18334012791739763144 32027 91 18051411765305071274 3882209 13 16822200500239409454 4394409 98 17179671564118368211 46194498 28 18261680371477053500 497634 4 18340495555479263337 508706 21 18261669286234930687 613672 6 17913199859306038434 6376802 90 18264765467918532160 6700243 42 18259983769137035997 > <PUBCHEM_SHAPE_MULTIPOLES> 684.92 13.99 5.47 2.85 2.42 4.74 1.55 6.68 2.24 -1.5 1.9 -1.96 -2.61 6.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1485.75 > <PUBCHEM_SHAPE_VOLUME> 373.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018164: Fluspirilene
