10993211 -OEChem-10051722493D 48 51 0 1 0 0 0 0 0999 V2000 -0.2304 3.2739 0.0703 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 3.1812 1.4220 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 -1.9566 -1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9405 -1.8465 0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 0.7739 -3.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 1.6102 -2.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 0.1505 -0.7346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 1.1920 0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 -2.8006 -0.4304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 0.2850 0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7083 -1.2604 0.7581 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0251 1.4065 1.2456 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1847 -1.1879 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 -2.2151 0.9602 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5249 1.1291 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 1.9053 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 0.9646 2.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 -2.2006 2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 1.2088 -2.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 2.4276 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 -0.5457 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 0.7878 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -2.5593 0.2033 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2979 -1.5049 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -1.1462 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 1.7282 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 -2.8010 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 0.5833 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -1.5359 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 2.2115 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -3.2335 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 0.2197 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 0.5082 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 1.8103 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 -2.4802 3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -2.8937 2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 -1.2053 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6580 -2.4868 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 0.8135 -4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 -3.2313 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 -1.6222 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -1.1691 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 -0.6951 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 -3.4575 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 1.6508 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 -2.1475 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4629 -3.8382 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 -2.6137 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 13 2 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 20 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > DB12587 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XFGOMLIRJYURLQ-GOKYHWASSA-N/SDF?record_type=3d > C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3=NC(=CS3)C3=C[C@H](C)NC3)=C(N2C1=O)C(O)=O > InChI=1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/t7-,8+,9+,12+,13+/m0/s1 > XFGOMLIRJYURLQ-GOKYHWASSA-N > C18H21N3O4S2 > 407.5 > 407.097348516 > 6 > 48 > 42.16846776989362 > 1 > 3 > 0 > 0 > (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-({4-[(5S)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid > 0.65 > -1.753209565583438 > -4.00 > 0 > 4 > 0 > 14.999785681486888 > 3.0775923712032616 > 9.813464706450455 > 102.76 > 104.98999999999998 > 5 > 1 > 4.12e-02 g/l > (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-({4-[(5S)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid > 0 $$$$