24851355 -OEChem-10051722593D 40 39 0 1 0 0 0 0 0999 V2000 -5.5415 1.2146 0.4491 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 1.2101 -0.4528 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -0.3834 0.6180 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -0.3840 -0.6329 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5797 0.4944 1.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 0.4813 -1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2658 1.6042 -0.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7319 2.1645 1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 1.6107 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 2.1529 -1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 -2.2179 -1.8784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -2.2027 1.8964 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -1.1195 -1.3618 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6514 -1.1094 1.3663 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5551 0.0863 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 0.0939 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 -0.2063 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -0.2081 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 -1.6402 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 -1.6413 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -0.8247 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 -0.8077 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 0.9570 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 0.3865 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 0.9615 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 0.4027 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 -1.0029 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 -0.4858 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 -1.0016 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.4961 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 -2.0160 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -2.5002 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 -2.0217 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -2.4979 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9757 -1.9097 -2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -2.9908 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -1.8867 2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -2.9734 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1999 0.2356 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 0.2144 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > DB13107 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HJPXZXVKLGEMGP-YUMQZZPRSA-N/SDF?record_type=3d > N[C@@H](CCS(O)(=O)=O)CSSC[C@@H](N)CCS(O)(=O)=O > InChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/t7-,8-/m0/s1 > HJPXZXVKLGEMGP-YUMQZZPRSA-N > C8H20N2O6S4 > 368.5 > 368.020421068 > 8 > 40 > 35.22529578697036 > 1 > 4 > 0 > 0 > (3S)-3-amino-4-{[(2S)-2-amino-4-sulfobutyl]disulfanyl}butane-1-sulfonic acid > -2.25 > -4.491770747334076 > -2.36 > 0 > 0 > 0 > -0.6601878175194074 > -1.2622481400540346 > 10.192865987820692 > 160.78 > 81.65579999999999 > 11 > 1 > 1.62e+00 g/l > (3S)-3-amino-4-{[(2S)-2-amino-4-sulfobutyl]disulfanyl}butane-1-sulfonic acid > 0 $$$$