446468 -OEChem-12072113013D 78 82 0 1 0 0 0 0 0999 V2000 5.5953 -0.4867 -0.5499 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 0.5204 2.0016 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 -1.4421 0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 0.0054 -1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 0.3485 0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 4.0527 -0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 2.4370 0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 1.9293 2.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -0.4564 3.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 0.8451 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 -3.5842 -0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6850 0.6472 -1.5796 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 2.1547 -0.2545 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0709 -1.1844 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 2.9542 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -1.8398 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 -2.3746 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 2.2597 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -3.0304 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7639 -1.0583 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 -1.9764 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -2.2384 -2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 0.7814 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7408 0.3118 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2097 2.8617 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 0.0229 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 -1.5842 -2.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -3.1568 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 1.0706 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5969 -2.6308 2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 1.3843 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 2.4929 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 0.9754 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 0.7422 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 1.8508 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 1.9960 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -0.9025 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 -1.1814 1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9130 2.2750 -1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5482 -1.6431 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 2.7368 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 -4.9486 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -2.7850 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9141 1.0319 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7390 -0.1841 -2.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 2.0163 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 3.1497 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 3.9475 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 0.8465 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 -0.5535 -3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 -1.5639 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -2.6329 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 -1.4843 -3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -3.6613 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 -2.7213 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 1.1958 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 3.1704 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 2.4008 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 0.0601 2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 2.0351 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2045 -1.3014 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 -1.7928 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4498 2.8618 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9550 -2.5812 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 3.6693 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 -5.1744 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -5.6473 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -5.1441 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 -3.3457 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -1.9036 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -2.4546 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8332 0.9230 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1523 2.0770 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7591 0.4157 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1158 0.2329 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3834 -1.1957 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7579 -0.2654 -3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 4.5107 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 26 1 0 0 0 0 5 33 1 0 0 0 0 6 25 1 0 0 0 0 6 78 1 0 0 0 0 7 25 2 0 0 0 0 10 13 1 0 0 0 0 10 49 1 0 0 0 0 11 19 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 29 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 31 2 0 0 0 0 18 32 1 0 0 0 0 19 28 2 0 0 0 0 20 27 1 0 0 0 0 20 50 1 0 0 0 0 21 30 2 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 29 1 0 0 0 0 24 37 1 0 0 0 0 26 38 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 39 2 0 0 0 0 30 55 1 0 0 0 0 31 34 1 0 0 0 0 31 56 1 0 0 0 0 32 35 2 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 41 2 0 0 0 0 36 58 1 0 0 0 0 37 40 2 0 0 0 0 37 61 1 0 0 0 0 38 40 1 0 0 0 0 38 62 1 0 0 0 0 39 41 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 44 72 1 0 0 0 0 44 73 1 0 0 0 0 44 74 1 0 0 0 0 45 75 1 0 0 0 0 45 76 1 0 0 0 0 45 77 1 0 0 0 0 M END > DB03157 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LUBOPDUYHWABFG-NDEPHWFRSA-N/SDF?record_type=3d > [H]N([C@@H](CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)C=C1)C(O)=O)S(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C > InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1 > LUBOPDUYHWABFG-NDEPHWFRSA-N > C33H33N3O7S2 > 647.761 > 647.175991805 > 8 > 78 > -0.9913926771415955 > 68.07871359762231 > 1 > 2 > 0 > 0 > (2S)-3-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}oxy)phenyl]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid > 3.83 > 3.718205393453998 > -5.81 > 1 > -1 > 5 > -1 > 9.905723533763084 > 2.889223456533333 > 4.9008966235567915 > 133.32000000000002 > 174.95009999999994 > 10 > 0 > 9.95e-04 g/l > formic acid > 0 $$$$