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Showing structure for CHEM043318: ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate
22240488 -OEChem-10101915013D 64 68 0 0 0 0 0 0 0999 V2000 0.1266 -1.0398 0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 -1.9268 0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9538 2.3895 0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 4.0223 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -5.7672 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 1.2252 -0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 0.4051 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -0.2260 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 0.4791 0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 2.9894 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 2.5556 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 1.8498 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 0.5523 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9491 1.5228 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3542 1.4694 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9469 0.1028 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0924 -0.9385 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 0.1429 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 1.0167 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 0.6134 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6148 -0.8740 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 1.7498 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 1.8256 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 0.0062 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 1.6239 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 -0.1955 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -1.6198 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 2.8144 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 -2.2875 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -2.3459 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -3.6811 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -3.7395 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 -4.4072 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 3.4017 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3266 2.7376 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -6.4465 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 3.3023 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 3.8487 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 3.3368 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 2.4841 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5021 2.4720 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0035 1.5035 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3257 1.6653 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9744 2.2486 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9863 -0.0917 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9733 0.0558 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4634 -1.9362 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1731 -0.8346 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 2.5971 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -0.6026 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7552 2.2563 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.9492 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 -1.7376 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 -1.8429 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -4.1958 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -4.2407 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 4.0255 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8811 4.0244 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1258 3.4836 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 2.0949 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4186 2.0960 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -7.5198 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -6.2055 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 -6.2644 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 2 0 0 0 0 3 28 1 0 0 0 0 3 34 1 0 0 0 0 4 28 2 0 0 0 0 5 33 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22240488 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 8 10 9 3 7 5 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.57 10 0.18 11 0.3 12 -0.18 13 -0.24 14 0.3 17 0.06 18 0.71 19 0.12 2 -0.57 20 0.12 21 0.57 22 0.2 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.02 28 0.81 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 36 0.28 4 -0.57 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.48 7 -0.48 8 0.59 9 -0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 9 acceptor 5 8 9 12 13 22 rings 6 19 20 23 24 25 26 rings 6 27 29 30 31 32 33 rings 6 6 10 11 12 13 18 rings 6 7 14 15 16 17 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 01535CE800000001 > <PUBCHEM_MMFF94_ENERGY> 131.7328 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.842 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18266459798299769861 10165383 225 18339923826966213712 10258939 38 17894898608362789056 10319688 140 18339361864385434318 10411042 1 17978228258412173074 10580692 12 18409449203234337745 10835480 77 18408600362703396085 11135926 11 18337941393940614461 117089 54 17837496250113862063 11719270 70 18410852196681342184 11991303 11 18119255210852413708 12107183 9 17838627660784856001 12522641 33 18335700580537006368 13008946 119 18128241489311322392 13383665 225 17749969764275689981 13533116 47 18343018866150675889 13540713 4 17897432918187374517 1361 4 18410292537089951547 13782708 43 18042126458554306727 13785724 45 17981894038130634231 14118638 360 18201441359565536793 14150023 79 18408885157425562610 14675020 138 18200297936207782472 15001296 14 18334008364230433219 15347591 1 18266176133090126885 15400415 2 18267303329818376673 15467298 65 18200579415754449215 15629462 23 17479725466399818910 15890870 6 18338238280099324196 15927050 60 18341329010793934726 16990366 60 17974283223313377858 17492 89 18195526995765532399 18365409 1 17978793733774054198 19315958 150 18409452484399083977 19319366 153 18272365421180599124 20505436 4 17917425475463832740 21130935 74 18410859829312675603 21133410 32 16304637510802913042 21792938 169 18339624677829737094 22311459 1 18338234968009749453 23523787 8 17902834952396254086 23559900 14 18120365458753476521 255183 451 18055360141266548734 3178227 256 18339074991057235168 32027 91 18120649124728075751 3411729 13 18334292080867952352 404807 14 17906742393393527771 4073 2 18187932832810126779 4144715 1 18260275114729483777 4403749 210 18049724323930161344 4461854 278 17905062682380170939 4874694 18 18335697291536407227 50009960 94 17824803590756017307 5104073 3 18270678658964845169 5309563 4 17907298754176546551 57359948 33 17748828497244224829 613672 6 17689410725581183654 6441014 3 17401767419872436795 6679774 75 18189315984511141754 6695519 79 17982470478892344315 70251023 43 18193277386337747762 9658208 31 17983010344125179080 9831232 110 18265614269805480319 > <PUBCHEM_SHAPE_MULTIPOLES> 691.59 22.14 6.81 0.87 39.38 11.81 -0.02 -11.36 2.63 -17.78 -1.15 -0.12 0.51 1.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1509.257 > <PUBCHEM_SHAPE_VOLUME> 375 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043318: ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate
