11801753 -OEChem-10261720073D 78 82 0 1 0 0 0 0 0999 V2000 10.0862 -2.1961 0.7447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 2.0844 1.3745 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9428 4.2177 -1.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 4.3255 -2.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -2.6965 1.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -0.5612 -1.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 -0.4984 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 4.5316 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 5.2826 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 5.5341 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 3.0854 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 4.8886 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 4.4536 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 0.4400 0.9914 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2732 -0.6396 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 0.2012 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 -1.9350 0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3042 0.0983 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 -2.8163 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 0.0806 3.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 -2.7196 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -0.1255 1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -0.1430 3.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 -1.7412 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 -3.7368 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.2460 3.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 -3.5432 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 -4.5605 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -2.3464 -3.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 -1.2108 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -0.2351 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 -4.4636 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 0.2287 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 0.1372 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 0.6824 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 -0.6090 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 0.5668 -2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 -0.0842 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5785 -1.2556 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1676 -0.2177 -2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -1.3885 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1612 -0.8689 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 6.0615 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 4.7629 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 6.4829 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 5.1778 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 2.9203 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 2.7403 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 4.4518 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6185 5.9742 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 0.4824 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 -0.8961 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 -0.2222 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 3.9323 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -1.7335 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.1737 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 0.1591 3.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -2.2675 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -0.2360 5.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -3.8233 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 -0.4191 3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6744 -3.5147 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9223 -5.2755 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -2.6674 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 -3.2177 -3.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -1.6094 -3.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5738 -0.8033 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2509 -1.9797 -3.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 -0.3871 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.7217 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2758 -5.1075 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 0.0153 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 0.7421 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 1.1871 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 0.9876 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3574 -1.6667 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4092 0.1855 -3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1568 -0.9627 -1.8408 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 > DBMET01247 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CHRNGXJVKOMERP-FPUIOERCSA-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-/m1/s1 > CHRNGXJVKOMERP-FPUIOERCSA-N > C35H36ClNO4S > 602.183 > 601.205357042 > 5 > 78 > 66.40920484664653 > 0 > 3 > 0 > 0 > 2-[1-({[(1R,3R)-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,3R)-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 $$$$