73110 -OEChem-12151818583D 60 66 0 1 0 0 0 0 0999 V2000 0.8729 4.6415 0.1665 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 -2.6954 0.1292 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 1.0813 -1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 1.6327 2.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 0.6082 -0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 0.0158 2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 1.3916 -3.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 0.6065 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 -3.7383 -0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 1.5714 0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -1.0493 0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 -1.6973 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 1.6576 0.1343 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9374 0.9378 1.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4666 0.9043 1.3103 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9662 0.4152 -0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0126 0.5288 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 1.1873 -1.1842 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4369 0.6998 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 2.6399 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 -0.7890 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 2.1688 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -1.8248 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 -0.3236 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 -1.6313 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 0.6403 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -2.9317 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 4.0090 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -2.4360 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 3.1470 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8305 -0.3595 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 -2.5244 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 4.9319 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 4.5096 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 -4.3370 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -3.3007 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 -0.4200 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 -5.1899 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 -4.6777 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 2.6579 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 -0.0475 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 1.8867 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 -0.5947 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 2.2502 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 0.7157 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -0.4043 -2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 -0.4983 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 2.5525 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 2.8554 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 -0.8778 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1107 -2.0387 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 6.0004 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 5.2443 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -4.7744 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 -0.2706 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -1.4112 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -0.3559 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 1.0238 -4.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -6.2657 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -5.3702 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 36 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 14 1 0 0 0 0 4 48 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 15 1 0 0 0 0 6 50 1 0 0 0 0 7 26 1 0 0 0 0 7 58 1 0 0 0 0 8 31 2 0 0 0 0 9 32 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 11 47 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 26 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 35 1 0 0 0 0 28 33 2 0 0 0 0 29 36 1 0 0 0 0 30 34 2 0 0 0 0 30 49 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 35 38 2 0 0 0 0 35 54 1 0 0 0 0 36 39 2 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 38 39 1 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 M END > DB14729 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QEHOIJJIZXRMAN-QZQSLCQPSA-N/SDF?record_type=3d > CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)N1C2=C(C3=C1C(Cl)=CC=C3)C1=C(C(=O)NC1=O)C1=C2NC2=C1C=CC=C2Cl > InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1 > QEHOIJJIZXRMAN-QZQSLCQPSA-N > C27H21Cl2N3O7 > 570.38 > 569.0756554 > 7 > 60 > 56.05689241042235 > 1 > 5 > 0 > 0 > 5,21-dichloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione > 3.32 > 2.5896325576666657 > -4.46 > 0 > 7 > 0 > 12.253410607387215 > 8.051587590353856 > -2.9807060813245565 > 146.04000000000002 > 141.06279999999995 > 3 > 0 > 1.96e-02 g/l > 5,21-dichloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione > 0 $$$$