10841306 -OEChem-10261720073D 78 82 0 1 0 0 0 0 0999 V2000 -9.6769 -1.9716 -1.2449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -2.0280 0.8592 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 -3.3610 2.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 -3.9160 0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 2.0900 -0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 3.6299 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 -0.7553 -0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -4.5000 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -5.4400 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -5.7134 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 -3.1677 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 -4.4962 1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 -3.9096 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.5671 -0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7608 0.7214 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -0.6831 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 2.0308 -0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2824 -0.6615 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 3.2839 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 -0.8136 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 4.4638 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -0.7706 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -0.9223 -3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 4.5250 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 3.2494 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -0.9008 -2.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 5.6092 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 4.3948 2.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 4.0671 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 5.9129 -1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -0.7485 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 5.5747 2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 -0.2571 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 -0.2182 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 0.3439 1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1404 -0.7433 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5139 0.3548 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5177 -0.1912 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1380 -1.2855 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8652 -0.1955 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4777 -1.2899 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8421 -0.7443 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -6.0873 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -5.1338 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 -6.5465 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -5.5848 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -3.2703 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -2.7388 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -3.9436 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -5.5144 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 -0.5670 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 0.7256 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 0.6665 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5549 -2.9724 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 1.9431 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 -0.5784 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -0.8318 -2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 3.0062 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 -1.0233 -4.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 2.3651 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -0.9855 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 6.5427 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 4.3695 3.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 3.0543 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 4.7362 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 4.0475 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 6.2844 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 6.6589 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 5.8467 -3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -1.1567 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 6.4654 2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 3.6262 -3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 0.1795 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4175 0.7675 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7570 0.7917 3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 -1.7158 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1610 0.2291 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8791 -0.7388 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 54 1 0 0 0 0 4 13 2 0 0 0 0 5 17 1 0 0 0 0 5 58 1 0 0 0 0 6 24 1 0 0 0 0 6 72 1 0 0 0 0 7 34 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 55 1 0 0 0 0 18 22 2 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 23 26 2 0 0 0 0 23 59 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 28 32 2 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 33 2 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 40 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 42 2 0 0 0 0 40 77 1 0 0 0 0 41 42 1 0 0 0 0 42 78 1 0 0 0 0 M END > DBMET01246 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CHRNGXJVKOMERP-SIOAQITRSA-N/SDF?record_type=3d > [H]OC(=O)C([H])([H])C1(C([H])([H])S[C@@]([H])(C2=C([H])C([H])=C([H])C(\C([H])=C(/[H])C3=NC4=C(C([H])=C([H])C(Cl)=C4[H])C([H])=C3[H])=C2[H])C([H])([H])[C@]([H])(O[H])C2=C([H])C([H])=C([H])C([H])=C2C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H] > InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31-,32+/m0/s1 > CHRNGXJVKOMERP-SIOAQITRSA-N > C35H36ClNO4S > 602.183 > 601.205357042 > 5 > 78 > 66.14005412314674 > 0 > 3 > 0 > 0 > 2-[1-({[(1R,3S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid > 6.28 > 7.137862936296193 > -6.87 > 1 > 5 > -1 > 14.128929732865902 > 4.25547973855947 > 3.111172173185363 > 90.65 > 170.9758 > 12 > 0 > 8.18e-05 g/l > [1-({[(1R,3S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid > 0 $$$$