71227359 -OEChem-12152013023D 62 66 0 1 0 0 0 0 0999 V2000 -0.1613 -2.4101 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 -2.7332 -1.7546 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9095 2.5932 0.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 -1.0508 -0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 -0.5701 -0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 0.1446 -2.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 -0.8777 -0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 1.2622 0.7465 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 4.7511 2.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 -2.2396 0.6180 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1969 -1.6963 0.6673 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6334 -1.1607 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 -3.1768 1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -2.6402 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -3.7485 1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -0.5609 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -1.5306 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -3.0511 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 -2.1169 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1847 -0.4279 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 0.7965 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 -0.9109 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 1.2190 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 1.6725 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 0.6232 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 2.5937 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 3.0372 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 -0.2385 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5487 0.8124 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 3.4917 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 1.4947 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 3.9833 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0206 0.5474 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2107 2.1183 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 -0.6008 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -0.4462 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -2.6259 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -4.0022 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -3.1080 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 -2.0682 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -4.3443 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -4.4348 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 0.3539 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -0.3454 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -2.2327 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -0.9590 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -2.4332 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -3.8009 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 -3.6098 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 -1.9278 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 1.3136 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 1.0263 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 2.9566 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 -0.6157 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 4.5566 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9749 1.0840 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8327 0.1418 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1394 -0.2931 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 2.6760 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2975 1.3628 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 2.8354 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7922 2.9993 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 31 1 0 0 0 0 3 62 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 6 23 1 0 0 0 0 7 20 2 0 0 0 0 7 28 1 0 0 0 0 8 25 2 0 0 0 0 8 29 1 0 0 0 0 9 32 3 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > DB16033 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/URCMKDJBULWNAI-DQEYMECFSA-N/SDF?record_type=3d > CC(C)(O)C1=NC=C(N=C1)N1C[C@@]2(CCC[C@](C)(CN3C=NC4=C3C=C(C=C4)C#N)C2)OC1=O > InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3/t24-,25-/m0/s1 > URCMKDJBULWNAI-DQEYMECFSA-N > C25H28N6O3 > 460.538 > 460.222288786 > 7 > 62 > 0.014369282538982812 > 48.62330348630553 > 1 > 1 > 0 > 1 > 1-{[(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl}-1H-1,3-benzodiazole-6-carbonitrile > 2.57 > 2.884740998666667 > -3.70 > 0 > 0 > 5 > 0 > 13.715462017647248 > 5.163722770236684 > 117.16000000000003 > 124.21979999999999 > 4 > 1 > 9.29e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$