68748835 -OEChem-12291902023D 66 71 0 1 0 0 0 0 0999 V2000 -5.4121 5.0039 0.5459 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 4.0099 -0.9812 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 3.1907 -0.4080 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6055 1.2962 -2.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 2.4312 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 -0.9957 -2.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 1.6630 0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3716 1.2514 -0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -0.0523 -0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -2.1415 -2.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7702 0.7416 1.3174 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 -0.1268 -0.1189 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7133 -0.6312 -0.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1554 0.4105 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 -1.4668 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8299 0.5169 1.0238 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2369 -1.0048 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 0.1993 -0.6707 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1686 -0.2856 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -0.2217 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -1.3296 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 0.8920 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 1.5178 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6553 -1.7888 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6486 0.5996 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 0.0925 2.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 -0.0398 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 2.9748 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -0.8515 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6452 -0.9671 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.6416 -1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -1.8731 -2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 -1.7366 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 -2.9029 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 3.7968 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 -0.8549 2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8080 0.0001 2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8440 -2.7985 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 -3.9649 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3830 -3.9126 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 -0.2301 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 1.4985 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 0.1190 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -2.3337 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8008 -1.6016 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8678 0.8765 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 -1.3556 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 -1.8347 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 0.3787 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 -0.2394 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 -0.7075 2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 0.9307 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0122 1.9039 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.7864 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 2.8591 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 3.5084 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 0.1508 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 -1.6224 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -2.5370 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3520 -0.8732 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1745 -2.9736 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8860 -1.4203 3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7121 0.1101 3.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8757 -2.7576 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 -4.8313 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0558 -4.7391 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 31 2 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 53 1 0 0 0 0 9 18 1 0 0 0 0 9 31 1 0 0 0 0 9 57 1 0 0 0 0 10 21 1 0 0 0 0 10 32 2 0 0 0 0 11 25 1 0 0 0 0 11 37 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 22 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 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 26 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 25 2 0 0 0 0 20 30 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 35 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 36 2 0 0 0 0 30 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 40 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > DB15328 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DDOOFTLHJSMHLN-ZQHRPCGSSA-N/SDF?record_type=3d > C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C42)C(=O)N1CC(F)(F)F)C1=CC=CC=C1 > InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1 > DDOOFTLHJSMHLN-ZQHRPCGSSA-N > C29H26F3N5O3 > 549.554 > 549.198774206 > 5 > 66 > 2.00068969621855 > 53.7776847685017 > 1 > 2 > 0 > 0 > (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide > 3.0684898653333335 > 0 > 0 > 6 > 0 > 13.797011137805653 > 11.742139146272967 > 3.825860235413918 > 104.28999999999999 > 140.9674 > 5 > 0 > ubrogepant > 0 $$$$