Mrv1909 12152018162D 62 66 0 0 1 0 999 V2000 2.0701 -1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5710 -2.6029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0860 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0200 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3556 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2135 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -1.5229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9279 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9279 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -2.3479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6424 -3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3569 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -2.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3569 -2.7604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3569 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -2.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5003 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.7604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0293 -3.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -3.9979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7845 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 -2.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 -3.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 -4.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 -3.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -4.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -4.5152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1049 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -5.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 -5.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -6.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -6.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -5.5547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 -6.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -7.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 -8.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -7.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 -6.5291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 9 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 13 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 0 0 0 0 19 20 1 6 0 0 0 21 19 1 0 0 0 0 21 22 1 1 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 30 23 1 0 0 0 0 30 31 1 1 0 0 0 29 32 1 6 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 21 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 42 40 1 0 0 0 0 2 42 1 0 0 0 0 42 43 1 1 0 0 0 35 44 1 6 0 0 0 44 45 1 0 0 0 0 3 46 1 6 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 48 49 1 0 0 0 0 50 49 1 0 0 0 0 50 51 1 6 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 52 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 57 62 1 0 0 0 0 M END > DB16246 > drugbank > [H][C@]12[C@H](\C(N)=N\O[C@@H](C)C3=NN=C(S3)C3=CC=CC=N3)C(=O)O[C@]1(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@]1([H])O[C@H](C)C[C@@H]([C@H]1O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@@H]2C)OC > InChI=1S/C42H62N6O11S/c1-13-28-42(9)30(29(39(53)58-42)35(43)47-59-25(7)36-45-46-37(60-36)26-16-14-15-17-44-26)22(4)31(49)20(2)19-41(8,54-12)34(23(5)32(50)24(6)38(52)56-28)57-40-33(51)27(48(10)11)18-21(3)55-40/h14-17,20-25,27-30,33-34,40,51H,13,18-19H2,1-12H3,(H2,43,47)/t20-,21-,22-,23+,24-,25+,27+,28?,29-,30+,33-,34-,40+,41-,42-/m1/s1 > RLFCSBSRGRJFRO-BRUOOUDCSA-N > C42H62N6O11S > 859.05 > 858.419728014 > 15 > 122 > 0.9755338182243352 > 90.19257751560542 > 0 > 2 > 0 > 0 > (Z,3R,3aS,4R,6R,8R,9R,10R,12R,15R,15aS)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-15-ethyl-8-methoxy-4,6,8,10,12,15a-hexamethyl-2,5,11,13-tetraoxo-N'-[(1S)-1-[5-(pyridin-2-yl)-1,3,4-thiadiazol-2-yl]ethoxy]-tetradecahydro-2H-furo[2,3-c]oxacyclotetradecane-3-carboximidamide > 4.00 > 4.192691036230932 > -5.09 > 1 > 1 > 5 > 1 > 12.832596401921283 > 9.215337247816716 > 8.613079998362542 > 224.18 > 230.18110000000001 > 10 > 0 > 7.05e-03 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 > DB16246 > investigational > Nafithromycin > Nafithromycin $$$$