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Showing structure for CHEM060545: N1-(2-{[(Benzylamino)carbothioyl]amino}ethyl)-2-(4-hydroxyphenyl)acetamide
2725835 -OEChem-09192610393D 45 46 0 0 0 0 0 0 0999 V2000 5.0709 -2.5717 -1.2041 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 -0.3579 1.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 1.6905 -1.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 -2.6532 1.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -2.9978 -0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 -0.7605 -0.5776 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -2.8743 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -2.7541 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -1.4503 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 -0.6140 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -1.3953 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 0.3890 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 1.6418 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -2.0618 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 0.7197 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 -1.1732 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 2.4539 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 1.9939 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 1.4940 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -0.3991 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 0.9346 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 3.6180 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 3.1580 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 3.9700 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -2.1613 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 -3.8781 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -3.5155 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 -1.7883 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -2.4819 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 -1.1033 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -3.4596 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 0.1800 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 0.5111 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 -3.9568 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 -0.5826 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 1.1674 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 -2.2105 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 2.1891 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 1.3683 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6786 2.5325 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 -0.8465 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 4.2499 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 3.4317 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 4.8761 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 1.1445 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 11 2 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2725835 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 11 35 52 62 40 66 1 29 15 30 13 5 9 58 49 56 8 65 54 70 61 34 4 76 77 64 63 32 42 41 21 39 67 25 19 75 53 24 10 51 44 23 20 14 72 2 57 59 33 43 31 78 55 17 28 73 12 36 68 7 26 37 60 48 18 6 50 69 16 22 46 71 74 47 45 27 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.38 10 -0.14 11 0.57 12 0.44 13 -0.14 14 0.5 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 3 -0.53 31 0.37 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.73 6 -0.73 7 0.3 8 0.3 9 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 10 15 16 19 20 21 rings 6 13 17 18 22 23 24 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> 12 > <PUBCHEM_CONFORMER_ID> 002997CB00000003 > <PUBCHEM_MMFF94_ENERGY> 47.2734 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.639 > <PUBCHEM_SHAPE_FINGERPRINT> 10256941 240 16906345574956003352 12100795 323 17974572699481091292 12769317 202 18261114015313912042 13402501 40 18260550000324204540 14251764 38 18262798608977194991 14289585 56 17842008693146856846 14347329 18 17240773847730089062 14428016 6 18409720760561408245 14468879 13 18045504380726982707 14848178 96 18333452049367565245 15003188 100 18409165528231934959 20567600 299 18343306946301816904 20621476 13 18410014368345976076 21304303 172 17035836738797442754 21475661 188 18187643634733319630 21860390 5 18271817787122844878 21968339 14 18264757788369346526 23559900 14 18410858763121763792 238 59 18200601405257951226 238918 7 18190152698793548780 328310 1195 18410006654510892159 3298306 158 18339077223948832601 44317340 157 18413105066142207647 508706 21 17894347787496322677 54672768 99 18264214784491779040 550186 83 15791450409269782068 574716 61 18130780166510673479 > <PUBCHEM_SHAPE_MULTIPOLES> 471.08 11.65 5.14 1.73 10.04 1.97 -0.09 1.41 5.54 -6.89 -0.12 1.06 0.12 2.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 965.635 > <PUBCHEM_SHAPE_VOLUME> 272 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060545: N1-(2-{[(Benzylamino)carbothioyl]amino}ethyl)-2-(4-hydroxyphenyl)acetamide
