91824132 -OEChem-10051722493D 69 70 0 1 0 0 0 0 0999 V2000 2.2779 1.6030 2.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 1.7984 1.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -1.8749 2.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 0.3331 3.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 2.0023 -1.9177 N 0 0 2 0 0 0 0 0 0 0 0 0 1.8831 -2.7704 -3.4357 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -1.5295 -1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4723 -2.6316 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -0.6570 -1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 0.4701 -2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -0.6253 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 1.3409 -3.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 -3.5013 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 -3.5625 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 -2.2217 -2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6729 0.0917 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -0.5270 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 2.3885 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 0.9072 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 0.2887 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 3.1764 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 2.5078 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 1.0058 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 1.2084 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 0.9437 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 0.2714 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -0.2580 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 2.9116 2.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 -0.9301 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 1.8434 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 -1.1950 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -0.5338 2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -2.2745 3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -2.1197 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -1.2896 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -0.2312 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 1.0969 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 0.0290 -3.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 0.6667 -3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 2.0629 -3.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -3.0007 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 -4.2693 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 -4.2530 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -4.1647 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -2.9120 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -4.0156 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 0.0361 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -1.0626 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 3.3238 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 1.6268 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 2.8955 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 3.6705 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 3.9171 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 0.3170 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 2.7963 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 3.3134 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 1.6763 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6406 0.4653 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 3.3427 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 2.8634 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 3.5520 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6211 -1.6585 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 0.8644 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7478 2.5206 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 2.2661 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 -2.1346 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 -3.3575 3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -2.0267 4.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 -1.7920 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 30 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 32 2 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 15 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 42 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 41 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > DB12605 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VAZNEHLGJGSQEL-MHZLTWQESA-N/SDF?record_type=3d > COC(=O)C1=CC(CCN(C)CCC[C@](C#N)(C(C)C)C2=CC=C(OC)C(OC)=C2)=CC=C1 > InChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1 > VAZNEHLGJGSQEL-MHZLTWQESA-N > C27H36N2O4 > 452.595 > 452.267507647 > 5 > 69 > 51.46277270474104 > 0 > 0 > 0 > 0 > methyl 3-(2-{[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-4-(propan-2-yl)butyl](methyl)amino}ethyl)benzoate > 4.56 > 5.3620053163333345 > -5.17 > 0 > 2 > 1 > 9.521102046436395 > 71.79 > 131.74679999999998 > 13 > 0 > 3.05e-03 g/l > methyl 3-(2-{[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-4-isopropylbutyl](methyl)amino}ethyl)benzoate > 0 $$$$