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Showing structure for CHEM060374: N5-(3-Chloro-4-fluorophenyl)-4-(isopropylthio)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
2819908 -OEChem-09192608053D 44 46 0 0 0 0 0 0 0999 V2000 -6.2701 2.0080 1.4204 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -2.2097 -0.7120 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0150 -0.3091 -0.2725 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -1.0995 -1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 1.8093 0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 0.7455 0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 2.3567 -0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 0.6083 -0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 0.1285 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 -0.4628 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 1.4989 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 -0.2742 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 0.3778 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -2.7747 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 1.7389 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 -1.6268 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 -0.1134 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0728 3.1194 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -2.1380 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 -4.2962 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 0.3795 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 1.2096 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 -0.6769 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 0.9817 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8218 -0.9051 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -0.0757 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -2.4679 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 2.4489 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -2.0607 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1770 -1.6113 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -2.2890 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 3.0966 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 3.3507 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 3.8663 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 -2.5804 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -1.0682 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 -2.3273 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -4.6529 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 -4.7533 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -4.6693 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 1.3732 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 2.0339 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 -1.3648 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2133 -1.7284 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 26 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 12 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2819908 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 16 8 18 11 7 23 21 15 19 10 17 12 6 20 9 5 22 1 13 4 14 3 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 0.1 11 0.11 12 0.11 13 0.09 14 0.23 15 0.16 16 0.18 17 0.54 18 0.26 2 -0.33 21 0.12 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.19 28 0.15 3 -0.19 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 5 0.31 6 -0.71 7 -0.57 8 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 4 acceptor 1 6 acceptor 1 8 donor 3 14 19 20 hydrophobe 3 5 7 11 cation 5 5 6 9 11 12 rings 6 21 22 23 24 25 26 rings 6 7 9 10 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 002B074400000002 > <PUBCHEM_MMFF94_ENERGY> 72.2063 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.707 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17979073778696395110 10595046 47 18201999962937512861 10906281 52 18265898137379369308 11421498 54 17560525010136304883 12107183 9 17692535507846966793 12236239 1 18202283593745264717 12596602 18 18273498966376914761 12788726 201 17417255317080782417 13140716 1 18408320012828463538 13167372 99 18130793326106235129 13692114 37 18336536235382349659 13785724 45 17696764254863014990 14790565 3 18410293652926705012 14849402 71 18408324372362440424 15142526 21 18267580389199085016 15196674 1 18272370888310054501 15927050 60 18337388370443272650 18681886 176 17561358491658239879 19427546 62 18264208196143770404 20028762 73 18343015563268759774 20511986 3 18130779045682743697 20739085 24 18260269642435071452 21049683 118 18048571984257002888 21065198 48 18342738473690222863 21197605 99 18265902530282093683 21267235 1 18342743979706440942 21421861 104 18263924332647947482 22224240 67 18335697286508236280 22956985 138 16372953419204619402 23558518 356 17834386101106033302 23559900 14 18340479093243741393 239999 70 18200880586822619374 268830 7 18341891832557083317 3178227 256 18261396599151548370 335352 9 18411140260601868380 3380486 145 16676978713422722626 3411729 13 18342460317905645750 34797466 226 16558477490471287629 3680242 22 18261103029183136882 4073 2 18263084468930918235 4340502 62 18187366540866038867 465052 167 15936415532919172144 474 4 18336546117879739109 5104073 3 18412261761291042683 5758199 1 18410575119524347584 59755656 215 18187925045501694999 59755656 520 18189327026302145118 633830 44 18341327868511280566 8272917 22 18411422773831808926 9981440 41 16906066299086950776 9999458 23 18407478864815648702 > <PUBCHEM_SHAPE_MULTIPOLES> 507.72 14.48 3.48 1.1 17.48 1.93 0.19 -6.85 1.38 -4.57 1.46 0.69 0.48 -1.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 1077.912 > <PUBCHEM_SHAPE_VOLUME> 290.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060374: N5-(3-Chloro-4-fluorophenyl)-4-(isopropylthio)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
