446099 -OEChem-11151917073D 29 30 0 1 0 0 0 0 0999 V2000 -4.4957 0.5405 -0.7127 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 1.0337 -0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -2.4122 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8989 -2.7861 -0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -0.4980 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 3.3075 -0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 0.1281 2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 0.0972 -1.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 0.3978 1.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 0.0085 -0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0392 -1.3895 -0.5406 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3423 -1.5696 0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2563 -0.4052 -0.2872 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5845 0.9306 0.0311 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1774 0.1807 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 2.1072 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 0.3289 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -1.5592 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -1.6859 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 -0.4631 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 1.0527 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 2.0740 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.1324 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -2.3644 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 0.5566 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -3.5052 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -1.3654 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 3.3589 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 0.3906 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 29 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 16 1 0 0 0 0 6 28 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > DB02964 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OEWLGQKSTDZKFN-WWHASAIZSA-N/SDF?record_type=3d > OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8+/m1/s1 > OEWLGQKSTDZKFN-WWHASAIZSA-N > C8H12N2O6S > 264.256 > 264.041606816 > 6 > 29 > 23.295591600905624 > 1 > 6 > 0 > 0 > (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-sulfanylidene-6-oxa-1,3-diazaspiro[4.5]decan-4-one > -2.4356276273333335 > 0 > 2 > 0 > 12.351761708036282 > 9.212404013927967 > -2.9808774238600906 > 131.28 > 56.95689999999999 > 1 > 0 > [(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid > 0 $$$$