656973 -OEChem-10051719443D 72 76 0 1 0 0 0 0 0999 V2000 -2.6136 0.5460 2.9342 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 3.3848 -0.6632 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 3.0878 -0.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 -0.6923 -0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 1.7068 3.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -0.5433 3.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 -1.9639 -2.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 -4.1249 -3.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 4.1153 -1.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 3.8645 0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 -3.4304 1.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -4.1802 1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 -2.0479 -0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 -0.1153 2.3486 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 -3.2856 -0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1458 0.3567 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 0.6994 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 -0.8305 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -3.6388 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 1.0871 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 1.1609 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 2.3035 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 1.8374 2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 -2.1577 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 0.6425 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 0.2228 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 2.6418 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 1.9579 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 2.3805 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -3.1900 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 1.7874 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 2.8145 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 -0.2077 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 -0.7320 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 1.0629 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 -0.2142 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 -3.7883 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 1.2910 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3073 2.3776 -2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 0.0302 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 0.2194 -2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 -0.9699 1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1498 1.5127 -2.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1574 -2.0026 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 -2.2305 1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -2.7458 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -4.0875 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 -4.5951 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -2.8958 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 -1.1168 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 0.9020 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 2.1115 3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 -2.4906 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 -1.2258 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 -2.9016 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 -0.7917 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 3.5416 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 3.0727 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 3.8298 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 1.4615 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9170 -1.2297 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 1.8495 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 3.3842 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -0.3539 -2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0199 -0.4533 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 -0.5875 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6388 1.8496 -3.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -2.4254 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8473 -2.8099 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7249 -3.7274 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -1.9259 -3.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -3.5205 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 31 1 0 0 0 0 3 22 1 0 0 0 0 4 18 2 0 0 0 0 7 30 1 0 0 0 0 7 71 1 0 0 0 0 8 30 2 0 0 0 0 11 37 1 0 0 0 0 11 72 1 0 0 0 0 12 37 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 19 37 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 36 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 39 2 0 0 0 0 29 32 2 0 0 0 0 29 58 1 0 0 0 0 31 35 2 0 0 0 0 31 38 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 42 2 0 0 0 0 34 40 1 0 0 0 0 34 44 2 0 0 0 0 35 60 1 0 0 0 0 36 41 1 0 0 0 0 36 61 1 0 0 0 0 38 40 2 0 0 0 0 38 62 1 0 0 0 0 39 43 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 45 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 44 46 1 0 0 0 0 44 68 1 0 0 0 0 45 46 2 0 0 0 0 45 69 1 0 0 0 0 46 70 1 0 0 0 0 M END > DB01879 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JOAALZBSMWLOPQ-LJAQVGFWSA-N/SDF?record_type=3d > [H][C@@](CC(O)=O)(N(C)C(=O)C1=C(NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C=CC(OS(=O)(=O)C2=CC3=CC=CC=C3C=C2)=C1)C(O)=O > InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1 > JOAALZBSMWLOPQ-LJAQVGFWSA-N > C32H26N2O10S2 > 662.686 > 662.102886442 > 9 > 72 > -2.9894186228418644 > 66.20592786191716 > 1 > 3 > 0 > 0 > (2S)-2-{N-methyl-1-[2-(naphthalene-2-sulfonamido)-5-[(naphthalene-2-sulfonyl)oxy]phenyl]formamido}butanedioic acid > 3.60 > 4.359618567666667 > -6.17 > 1 > -3 > 5 > -3 > 4.2341323845941945 > 2.375668594173485 > -1.8612929444552797 > 184.45 > 166.1587000000001 > 10 > 0 > 4.44e-04 g/l > tetrahydrofolic acid > 0 $$$$