Mrv1652310201623132D 66 73 0 0 1 0 999 V2000 -3.5635 -2.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 -1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8490 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -0.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -1.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7233 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5812 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -0.3805 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8681 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8681 -2.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6885 -1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8681 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2970 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0115 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0115 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2970 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2970 0.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8681 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8681 2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8681 3.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7259 -1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -1.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3642 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 -0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5837 -0.9280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0316 -1.5411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2866 -2.3257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0935 -2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 -1.8841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3906 -1.0995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9427 -0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7496 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0046 -1.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4525 -2.0556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7075 -2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5145 -3.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0665 -2.3987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8115 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8735 -2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9005 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6877 0.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 -2.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 -2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 30 41 1 0 0 0 0 8 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 2 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 47 1 6 0 0 0 48 49 1 0 0 0 0 45 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 52 51 1 6 0 0 0 52 53 1 0 0 0 0 53 48 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 56 55 1 1 0 0 0 56 57 1 0 0 0 0 52 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 56 61 1 0 0 0 0 60 62 1 1 0 0 0 57 63 1 6 0 0 0 54 64 1 1 0 0 0 50 65 1 1 0 0 0 49 66 1 6 0 0 0 M END > DB12030 > drugbank > C[C@H](CCC(=O)N[C@@H](CCCCNC(=S)NC1=CC=C(C2C3=CC=C(O)C=C3OC3=C2C=CC(O)=C3)C(=C1)C(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C > InChI=1S/C51H65N3O11S/c1-26(36-14-15-37-46-38(25-43(59)51(36,37)3)50(2)18-17-31(57)20-27(50)21-40(46)58)7-16-44(60)54-39(48(63)64)6-4-5-19-52-49(66)53-28-8-11-32(35(22-28)47(61)62)45-33-12-9-29(55)23-41(33)65-42-24-30(56)10-13-34(42)45/h8-13,22-24,26-27,31,36-40,43,45-46,55-59H,4-7,14-21,25H2,1-3H3,(H,54,60)(H,61,62)(H,63,64)(H2,52,53,66)/t26-,27+,31-,36-,37+,38+,39+,40-,43+,46+,50+,51-/m1/s1 > PVZRIVQDZVBHOW-TZCNZRNCSA-N > C51H65N3O11S > 928.15 > 927.433981099 > 10 > 131 > 102.23065242726497 > 0 > 10 > 0 > 0 > 5-({[(5S)-5-carboxy-5-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]pentyl]carbamothioyl}amino)-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid > 4.84 > 6.5206006636666665 > -6.17 > 1 > 8 > -2 > 4.162066140913594 > 3.5207561175225695 > -0.3964091997128386 > 238.13999999999996 > 253.74700000000004 > 14 > 0 > 6.27e-04 g/l > 5-({[(5S)-5-carboxy-5-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]pentyl]carbamothioyl}amino)-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid > 0 > DB12030 > investigational > Fluorescein lisicol > Fluorescein lisicol $$$$