444703 -OEChem-10051721033D 35 38 0 1 0 0 0 0 0999 V2000 0.3064 -1.4126 -2.2463 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -1.6805 1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -1.4759 0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -0.4784 -0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1883 0.5902 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 -2.8518 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.0217 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 0.0346 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 0.2625 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -1.0712 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 1.7798 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 -0.0363 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 1.0767 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 0.5766 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 2.6246 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 0.4327 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 2.2770 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 1.0456 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 0.9736 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 0.3544 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -3.0003 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -3.5447 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 -3.2107 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -3.8358 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 2.0630 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -0.4413 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 0.7981 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 0.6727 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 3.5636 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 2.9488 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 1.4728 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 1.3452 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -0.5674 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 1.2111 3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 0.3508 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > DB07472 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FQVDJZWFSZSGGA-QGZVFWFLSA-N/SDF?record_type=3d > CC1=CC(=CC=C1)[C@]12SCCN1C(=O)C1=CC=CC=C21 > InChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1 > FQVDJZWFSZSGGA-QGZVFWFLSA-N > C17H15NOS > 281.372 > 281.087434797 > 1 > 35 > 8.734721418692017e-10 > 30.29063860374776 > 1 > 0 > 0 > 1 > (9bR)-9b-(3-methylphenyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one > 3.45 > 4.130055387666667 > -4.66 > 0 > 0 > 4 > 0 > -2.0587509412752767 > 20.310000000000002 > 83.28790000000002 > 1 > 1 > 6.15e-03 g/l > tetrahydrofolic acid > 1 $$$$