444789 -OEChem-10051719553D 65 69 0 1 0 0 0 0 0999 V2000 3.7302 -2.2747 0.4018 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 -2.9656 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 -2.9230 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6844 -0.1055 -2.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8647 -1.3757 -0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -0.8514 0.2766 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4859 -0.7422 0.4392 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 2.9033 -1.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8339 -0.0298 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 0.3635 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -1.3704 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 0.4150 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 -1.3152 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2798 -0.0608 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -1.1848 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 1.0888 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8216 -1.2385 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -1.3726 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -1.3430 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -1.8577 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 -1.7059 1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 -1.6763 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 -0.0700 -0.8189 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3916 1.0605 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1510 -1.2666 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 1.4468 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 2.0152 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9360 -0.1171 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 2.1624 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 2.7275 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 2.4698 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2178 -0.6036 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 1.8769 1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 3.0227 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 2.1668 2.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 2.7309 2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 0.7242 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 -0.3590 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1539 1.3414 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 -1.6522 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 -2.1788 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 0.6405 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3078 1.2350 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 -0.6423 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -2.3223 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6488 2.0130 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2468 -2.1498 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -1.2458 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -1.2172 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -1.8317 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -1.7855 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 -0.3685 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0025 1.9558 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5740 -2.1815 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 1.9465 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 1.7159 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 -0.4690 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9706 -0.1386 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 2.5291 -2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 3.2947 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 1.4395 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 3.4608 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 1.9476 3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 2.9461 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5806 -0.4446 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 4 32 1 0 0 0 0 4 65 1 0 0 0 0 5 32 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 23 1 0 0 0 0 7 57 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 16 46 1 0 0 0 0 17 25 2 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 59 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > DB02449 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ULOTXPTWJAUGGE-MHZLTWQESA-N/SDF?record_type=3d > [H][C@@](CC1=CNC2=CC=CC=C12)(NS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1)C(O)=O > InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m0/s1 > ULOTXPTWJAUGGE-MHZLTWQESA-N > C28H29N3O4S > 503.613 > 503.187877121 > 5 > 65 > -0.9995953314420819 > 54.12991893975702 > 1 > 3 > 0 > 0 > (2S)-3-(1H-indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid > 3.42 > 4.429289139868752 > -5.65 > 1 > -1 > 5 > -1 > 10.884324329647658 > 2.674523588636443 > 3.6885522835562448 > 102.5 > 140.6108 > 7 > 0 > 1.14e-03 g/l > biotin > 0 $$$$