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-0.1949 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 6.8880 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 5.8305 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 6.2647 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 5.2148 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 3.1064 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 3.4706 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 4.3244 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 5.9417 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 0.8658 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -0.6655 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -0.2948 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 3.6743 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -1.4780 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -1.9744 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 0.5275 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 1.0251 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.0158 4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -1.9759 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 0.7540 3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -6.2921 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -3.9261 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -5.2180 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -6.4208 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -5.3279 3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -3.8912 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -5.6187 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -4.7131 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 0.7847 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -6.0892 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 -3.1880 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -0.4175 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 -1.1500 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 -1.4013 -3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1818 0.9504 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3238 -1.0832 -2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1150 -0.3011 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 53 1 0 0 0 0 4 12 2 0 0 0 0 5 23 1 0 0 0 0 5 71 1 0 0 0 0 6 33 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 21 2 0 0 0 0 17 56 1 0 0 0 0 18 22 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 58 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 26 61 1 0 0 0 0 27 31 2 0 0 0 0 27 62 1 0 0 0 0 28 32 2 0 0 0 0 28 69 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 41 77 1 0 0 0 0 M END > DB00471 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UCHDWCPVSPXUMX-TZIWLTJVSA-N/SDF?record_type=3d > OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1 > InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 > UCHDWCPVSPXUMX-TZIWLTJVSA-N > C35H36ClNO3S > 586.183 > 585.21044242 > 4 > 77 > -0.9974995125423266 > 66.36450362769543 > 0 > 2 > 0 > 0 > 2-[1-({[(1R)-1-{3-[(1E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid > 7.25 > 8.493533064849995 > -7.85 > 1 > -1 > 5 > -1 > 14.603668525945848 > 4.40060890783993 > 3.1215483614005577 > 70.42 > 169.50389999999996 > 12 > 0 > 8.20e-06 g/l > tetrahydrofolic acid > 0 $$$$