11282283 -OEChem-10051722523D 53 58 0 0 0 0 0 0 0999 V2000 2.1600 2.9699 2.7093 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 -0.5834 0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4549 -0.2596 -1.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6631 -2.5076 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 1.2962 -0.3469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 1.6537 0.9161 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 1.0224 1.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 1.8346 -2.0579 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5967 0.7555 -2.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 1.6861 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 1.0923 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 1.1981 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 1.9210 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 1.1256 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 1.8243 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9974 0.2294 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2316 0.0583 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -0.9246 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0472 -1.2859 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 1.0504 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 0.0696 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 1.6090 -2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 -1.5498 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 -2.2358 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 0.4733 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 -1.2361 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -0.4633 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5018 -2.5088 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 -2.8439 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -1.7469 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 -2.1650 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 -1.5589 -2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 2.7784 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 1.2596 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 0.0298 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 1.3955 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 0.1011 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5003 1.5342 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 2.9889 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 1.7127 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 0.3053 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 0.8281 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 2.0647 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8739 2.1941 -3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8892 -1.3003 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 -2.4909 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 1.4808 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -1.5398 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4712 -2.9992 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 -3.5918 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 -3.1775 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1476 -1.4466 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7717 -1.9535 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 41 1 0 0 0 0 8 14 2 0 0 0 0 8 22 1 0 0 0 0 9 17 1 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 31 2 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > DB12742 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FOFDIMHVKGYHRU-UHFFFAOYSA-N/SDF?record_type=3d > S=C(NCC1=CC=C2OCOC2=C1)N1CCN(CC1)C1=NC=NC2=C1OC1=C2C=CC=C1 > InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) > FOFDIMHVKGYHRU-UHFFFAOYSA-N > C23H21N5O3S > 447.51 > 447.13651073 > 5 > 53 > 47.821058015233945 > 1 > 1 > 0 > 1 > N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}piperazine-1-carbothioamide > 2.79 > 3.5178090693333344 > -3.78 > 0 > 6 > 0 > 14.11096602150836 > 1.3738283872553174 > 75.89000000000001 > 124.5263 > 3 > 1 > 7.41e-02 g/l > N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}piperazine-1-carbothioamide > 0 $$$$