51049968 -OEChem-10051722463D 67 72 0 1 0 0 0 0 0999 V2000 3.9429 -3.7094 0.6480 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 -4.4392 0.2005 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 1.6894 -0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 2.4923 -2.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 -2.0334 -1.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 1.9364 -0.7476 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 -0.4215 -0.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -0.0614 1.8277 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 3.4368 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0019 -2.4203 -0.5988 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1247 -2.0112 0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 0.6905 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -1.0778 0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8275 0.2907 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 1.2177 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -0.7801 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 -0.0773 1.3607 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7843 2.3483 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 1.4365 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 0.5603 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 1.8000 -1.0039 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3170 1.3274 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 2.1760 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 -1.4937 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 2.0737 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3034 -0.4260 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 -1.6664 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 1.8393 2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9014 -1.6528 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 -2.8044 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3306 -0.5588 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9723 0.5336 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 3.1215 2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 3.8751 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -3.1804 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6545 -0.9349 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2501 0.2057 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0601 -2.2456 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7724 -1.0562 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5739 1.5097 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.9989 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 0.4152 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 1.5718 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 -0.0121 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -0.5755 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -1.5741 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -0.8686 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 -0.5172 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 3.2202 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 2.6631 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 1.1081 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 2.2767 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.6464 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 0.5396 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 2.6404 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -1.0123 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 0.4448 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 1.2317 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 0.4703 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 -3.3617 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5505 1.5045 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 3.5128 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 4.8844 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 -0.2070 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8321 0.9160 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -2.5386 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7657 -1.3343 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 35 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 25 2 0 0 0 0 5 27 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 17 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 23 1 0 0 0 0 9 34 2 0 0 0 0 10 27 1 0 0 0 0 10 29 1 0 0 0 0 10 60 1 0 0 0 0 11 29 1 0 0 0 0 11 39 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 28 33 2 0 0 0 0 28 58 1 0 0 0 0 30 35 1 0 0 0 0 31 36 2 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 38 2 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > DB12457 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KRNAOFGYEFKHPB-ANJVHQHFSA-N/SDF?record_type=3d > N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)N2C(=O)NC3=NC=CC=C23)C2=C1C=CC=N2)C1=C(F)C(F)=CC=C1 > InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 > KRNAOFGYEFKHPB-ANJVHQHFSA-N > C28H28F2N6O3 > 534.568 > 534.219095112 > 5 > 67 > 54.23288256523186 > 1 > 2 > 0 > 0 > (5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate > 2.68 > 2.9469387892641037 > -3.85 > 0 > 6 > 1 > 10.696129484155795 > 8.946823393501644 > 113.68 > 139.57700000000003 > 4 > 0 > 7.55e-02 g/l > (5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate > 0 $$$$