5327155 -OEChem-10311712393D 49 50 0 1 0 0 0 0 0999 V2000 4.9714 1.3898 -0.8779 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0812 1.5309 -0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -1.5451 -1.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -0.4759 0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -0.0359 -1.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 1.4029 -1.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 2.4331 -0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -0.2453 0.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -3.6232 -0.7412 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 1.3521 0.7261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -1.6742 0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2969 -1.9470 1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 0.6376 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -1.0826 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 0.1495 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 -2.2496 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 0.9464 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 0.2147 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -1.4872 1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 2.0793 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 0.5300 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -0.6857 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1368 1.2914 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 3.5416 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1169 1.9723 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -4.4200 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -2.1573 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -1.7205 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -3.0022 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 0.7847 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 1.6127 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 1.9041 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -2.4320 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 -1.0205 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -4.1221 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 0.3120 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0245 1.8421 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 1.1276 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2122 4.0331 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 4.0984 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 3.6232 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 0.9756 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 2.6320 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 2.2701 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 1.2475 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -5.2175 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 -4.8559 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -3.8066 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 -0.2213 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 49 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 35 1 0 0 0 0 10 21 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 34 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > DB07719 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PPSSYXOFPICMQD-CYBMUJFWSA-N/SDF?record_type=3d > [H]N(C)C(=O)[C@H]1CC2=C(CN1C(=O)OC(C)(C)C)C=C(C=C2)N([H])S(O)(=O)=O > InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m1/s1 > PPSSYXOFPICMQD-CYBMUJFWSA-N > C16H23N3O6S > 385.435 > 385.130756173 > 6 > 49 > 39.03758211770559 > 1 > 3 > 0 > 0 > (3R)-2-[(tert-butoxy)carbonyl]-N-methyl-7-(sulfoamino)-1,2,3,4-tetrahydroisoquinoline-3-carboximidic acid > 0.43 > -2.67774648348734 > -3.55 > 0 > 2 > -1 > -1.4102691617948606 > -3.4486305351863926 > 12.080230601322203 > 128.53 > 94.60369999999999 > 4 > 1 > 1.10e-01 g/l > (3R)-2-(tert-butoxycarbonyl)-N-methyl-7-(sulfoamino)-3,4-dihydro-1H-isoquinoline-3-carboximidic acid > 0 $$$$