66599893 -OEChem-12181716543D 61 64 0 1 0 0 0 0 0999 V2000 -3.8097 -0.9314 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -2.2059 -1.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 -1.2255 0.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -1.2455 0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -5.8611 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3272 4.3982 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -3.3912 0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6260 -3.1037 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -4.7161 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -2.2236 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -2.9814 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 -2.9632 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 -2.5783 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 -2.7187 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -2.7007 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -0.0544 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 -2.2965 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 0.7962 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9624 1.9989 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 0.2840 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 2.3379 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 1.4744 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 0.9106 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 1.8333 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 -0.5270 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 2.8725 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 3.6006 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8553 3.1782 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 1.3330 -1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 3.5411 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 2.6778 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 1.4081 2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 4.0408 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5396 5.0381 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -3.4819 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -4.6949 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 -4.8637 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 -3.0875 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 -3.0530 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 -2.6238 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -2.5919 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 -1.4115 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 -2.9447 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 -2.5067 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 -6.7133 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -5.7870 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 0.5246 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -0.3202 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 1.7249 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 2.6534 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2677 3.9008 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 0.6245 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2522 3.8619 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5731 2.9939 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1321 0.8164 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4430 0.8194 2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 2.2690 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 4.7431 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 5.3154 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4089 5.6883 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 5.2362 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 10 2 0 0 0 0 3 25 2 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 9 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 30 2 0 0 0 0 6 33 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 35 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 26 33 2 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 27 34 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > DB13931 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OURRXQUGYQRVML-AREMUKBSSA-N/SDF?record_type=3d > CC1=CC(C)=C(C=C1)C(=O)OCC1=CC=C(C=C1)[C@@H](CN)C(=O)NC1=CC=C2C=NC=CC2=C1 > InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m1/s1 > OURRXQUGYQRVML-AREMUKBSSA-N > C28H27N3O3 > 453.542 > 453.205241741 > 4 > 61 > 51.089152526112265 > 1 > 2 > 0 > 0 > {4-[(1S)-2-amino-1-[(isoquinolin-6-yl)carbamoyl]ethyl]phenyl}methyl 2,4-dimethylbenzoate > 3.77 > 4.727226517666668 > -6.21 > 1 > 4 > 1 > 13.492008236909939 > 8.690975891940894 > 94.31 > 134.66320000000002 > 8 > 1 > 2.77e-04 g/l > {4-[(1S)-2-amino-1-[(isoquinolin-6-yl)carbamoyl]ethyl]phenyl}methyl 2,4-dimethylbenzoate > 0 $$$$