9895468 -OEChem-10051722503D 75 79 0 1 0 0 0 0 0999 V2000 -0.8781 -1.7792 -4.8823 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 2.5877 0.3545 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 -1.6242 -1.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 0.6857 2.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3325 1.2620 2.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -1.9401 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 2.9654 1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 3.6200 -0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 0.4501 2.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 -0.1283 -0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 -0.5600 0.4605 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.0372 1.3433 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 3.0387 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -0.7341 0.3124 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2075 0.7242 -0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4821 -1.6023 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 0.4599 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 -1.0101 -0.2554 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8492 -0.4939 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 0.4831 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 -2.0589 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 0.6839 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 1.6894 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 -1.2683 -2.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 -2.5905 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -2.7383 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 1.1254 -2.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -0.8426 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 0.3458 -3.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 1.7650 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -3.8013 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 -3.9493 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 4.0848 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 3.5012 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 -4.4807 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 0.7931 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 2.1004 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 -2.5552 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 0.1568 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 1.4641 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 0.4924 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -0.5533 2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -1.1120 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 1.0985 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 -2.5703 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -1.7938 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3877 1.0900 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 0.6337 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3687 -1.1239 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 -2.2326 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5205 -1.1484 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 -2.3375 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 2.0550 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 0.6817 -4.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -4.2745 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -4.4726 3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 4.7626 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 3.6593 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 4.6329 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 4.5814 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 3.2830 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 3.0149 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -5.4223 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 2.8607 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -2.6387 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 -3.5170 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.8977 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -0.5962 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 1.7310 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 -0.7014 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -0.2269 3.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 -1.5174 2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8058 -0.6748 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 -1.9622 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5995 -1.5004 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 12 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 51 1 0 0 0 0 4 20 2 0 0 0 0 5 23 2 0 0 0 0 6 25 1 0 0 0 0 6 38 1 0 0 0 0 9 36 1 0 0 0 0 9 42 1 0 0 0 0 10 41 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 35 1 0 0 0 0 31 55 1 0 0 0 0 32 35 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 41 2 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 M END > DB12643 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NJXZWIIMWNEOGJ-WEWKHQNJSA-N/SDF?record_type=3d > [H][C@]1(O)CN([C@@]([H])(C1)C(=O)N(C)C)[C@@]1(C(=O)N(C2=C1C=C(Cl)C=C2)S(=O)(=O)C1=C(OC)C=C(OC)C=C1)C1=CC=CC=C1OC > InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 > NJXZWIIMWNEOGJ-WEWKHQNJSA-N > C30H32ClN3O8S > 630.11 > 629.1598639 > 9 > 75 > 61.83882068315705 > 1 > 1 > 0 > 0 > (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxybenzenesulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide > 2.89 > 2.685392773 > -4.74 > 1 > 5 > 0 > 14.81365596817777 > 3.457231620420182 > 125.92 > 159.4621 > 7 > 0 > 1.14e-02 g/l > nelivaptan > 0 $$$$