124886 -OEChem-02112111343D 37 36 0 1 0 0 0 0 0999 V2000 -1.7509 -1.5088 -2.1175 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 2.0308 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 -0.2769 1.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -2.0946 0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -1.3999 -0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 -1.1600 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6057 -0.8539 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 0.2979 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 1.0018 0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 0.9555 0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 0.9528 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 0.2273 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 0.7853 -0.5578 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8663 0.2491 0.7881 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1809 0.9707 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 0.3012 -1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 0.4241 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 -1.1415 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 0.7329 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 -0.4936 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 1.9786 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 1.0381 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 -0.7699 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 0.1108 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 1.8818 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 0.1804 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.5881 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.7446 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 0.6059 -2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8683 0.5812 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9982 1.9500 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 1.5405 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 1.6077 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 0.6226 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -1.5383 -3.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -2.9890 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -1.9538 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 35 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 18 2 0 0 0 0 6 20 1 0 0 0 0 6 37 1 0 0 0 0 7 20 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > DB00143 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RWSXRVCMGQZWBV-WDSKDSINSA-N/SDF?record_type=3d > N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O > InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 > RWSXRVCMGQZWBV-WDSKDSINSA-N > C10H17N3O6S > 307.323 > 307.083805981 > 7 > 37 > -1.0064888303764365 > 29.30377029981135 > 1 > 6 > 0 > 0 > (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid > -4.88467621618675 > 0 > -1 > 0 > -1 > 3.737311352465548 > 1.9364037247697887 > 9.223740958320658 > 158.82 > 69.1149 > 9 > 0 > N-demethyldiltiazem > 0 $$$$