9912519 -OEChem-10051721203D 60 64 0 1 0 0 0 0 0999 V2000 -7.7889 -0.0822 0.0496 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 2.3649 0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0879 -2.0957 1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6650 -0.3172 -1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8410 1.3364 0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5652 -1.0597 1.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 0.1182 1.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 -1.5600 -1.7623 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2611 -0.4940 -0.7299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -0.3242 0.5498 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3945 -0.5292 0.5179 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5357 1.0740 1.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0734 0.5622 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7991 2.1578 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 1.9527 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 -1.9092 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 -1.3976 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 0.3299 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 1.2605 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 1.2776 2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -2.1087 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 -0.9428 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 -1.1699 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4144 1.3531 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.1433 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 0.2851 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 1.1396 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 -0.1070 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 0.0173 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0062 1.0413 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2763 -1.2520 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 0.7636 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9336 -0.5415 -2.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 -0.4015 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 -0.4479 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 0.4896 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 2.1749 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 3.1548 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 2.0969 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 2.7471 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 -2.7198 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -2.0027 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -2.3715 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -1.4889 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 0.6244 3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 2.3039 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 1.1021 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5344 -2.2671 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 -3.0185 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 2.3372 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 -2.1218 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -0.3772 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 1.3034 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 1.9536 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 2.0576 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 -2.0899 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 1.5443 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 -0.8100 -3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3913 -1.4845 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5779 0.1375 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 19 2 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 31 1 0 0 0 0 8 33 2 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB08418 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LSJKARAMQNGZDF-YOEKFXIASA-N/SDF?record_type=3d > [H][C@]12CC[C@]3(C)C(=O)N(CC4=CC=CN=C4)C(=O)C[C@@]3([H])[C@]1([H])CCC1=C2C=CC(OS(N)(=O)=O)=C1 > InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1 > LSJKARAMQNGZDF-YOEKFXIASA-N > C24H27N3O5S > 469.553 > 469.167141679 > 6 > 60 > 0.006290666331166113 > 49.14594433666466 > 1 > 1 > 0 > 1 > (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H,4aH,4bH,5H,6H,10bH,11H,12H,12aH-naphtho[2,1-f]isoquinolin-8-yl sulfamate > 2.65 > 2.3967880010000004 > -4.21 > 0 > 0 > 5 > 0 > 10.851209658110719 > 4.81111457237983 > 119.66000000000001 > 121.19799999999996 > 4 > 1 > 2.87e-02 g/l > tetrahydrofolic acid > 0 $$$$