Mrv1909 11162219122D 62 65 0 0 1 0 999 V2000 -5.9652 0.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 -2.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9652 -0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 -3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 -4.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 4.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 -1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 -1.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 2.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 1.4497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6784 -1.3474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4915 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 -2.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 -2.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 2.1992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1834 2.7636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4649 -0.9349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1073 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -2.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 0.6623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9639 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2507 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 -0.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3596 2.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4353 -3.5175 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 2.0629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -0.9349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -2.1842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 -2.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -0.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 0.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 3.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -3.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 3.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -1.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 0.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 -1.6494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 2.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 1.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 3.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 1.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -1.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 2.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 3.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -0.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 0.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 13 11 2 0 0 0 0 15 14 1 0 0 0 0 21 1 1 0 0 0 0 21 12 2 0 0 0 0 21 16 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 24 16 1 0 0 0 0 24 17 2 0 0 0 0 24 18 1 0 0 0 0 25 17 1 0 0 0 0 26 18 2 0 0 0 0 27 20 1 0 0 0 0 22 27 1 0 0 0 0 28 13 1 0 0 0 0 29 19 1 1 0 0 0 30 14 1 0 0 0 0 31 19 1 0 0 0 0 32 25 2 0 0 0 0 32 26 1 0 0 0 0 22 33 1 1 0 0 0 23 34 1 0 0 0 0 36 4 1 0 0 0 0 36 5 1 0 0 0 0 36 15 1 0 0 0 0 37 6 1 6 0 0 0 37 29 1 0 0 0 0 33 37 1 0 0 0 0 38 20 1 0 0 0 0 28 38 1 0 0 0 0 39 32 1 0 0 0 0 40 35 2 0 0 0 0 38 40 1 0 0 0 0 41 7 1 0 0 0 0 23 41 1 0 0 0 0 41 30 1 0 0 0 0 42 8 1 0 0 0 0 42 25 1 0 0 0 0 42 31 1 0 0 0 0 43 30 2 0 0 0 0 44 31 2 0 0 0 0 45 34 2 0 0 0 0 46 35 1 0 0 0 0 38 47 1 6 0 0 0 48 9 1 0 0 0 0 48 26 1 0 0 0 0 49 10 1 0 0 0 0 28 49 1 1 0 0 0 27 50 1 0 0 0 0 50 35 1 0 0 0 0 29 51 1 0 0 0 0 51 34 1 0 0 0 0 33 52 1 0 0 0 0 37 52 1 0 0 0 0 53 36 1 0 0 0 0 54 11 1 0 0 0 0 55 12 1 0 0 0 0 56 13 1 0 0 0 0 22 57 1 6 0 0 0 23 58 1 6 0 0 0 27 59 1 6 0 0 0 28 60 1 6 0 0 0 29 61 1 6 0 0 0 33 62 1 1 0 0 0 M END > DBMET03570 > drugbank > [H]/C1=C([H])/[C@@]([H])(OC)[C@@]2(O)C[C@]([H])(OC(O)=N2)[C@@]([H])(C)[C@]2([H])O[C@@]2(C)[C@]([H])(CC(=O)N(C)C2=C(Cl)C(OC)=CC(C/C(C)=C\1/[H])=C2)OC(=O)[C@]([H])(C)N(C)C(=O)CCC(C)(C)S > InChI=1S/C38H54ClN3O10S/c1-21-12-11-13-28(49-10)38(47)20-27(50-35(46)40-38)22(2)33-37(6,52-33)29(51-34(45)23(3)41(7)30(43)14-15-36(4,5)53)19-31(44)42(8)25-17-24(16-21)18-26(48-9)32(25)39/h11-13,17-18,22-23,27-29,33,47,53H,14-16,19-20H2,1-10H3,(H,40,46)/b13-11-,21-12-/t22-,23+,27+,28-,29+,33+,37+,38+/m1/s1 > JFCFGYGEYRIEBE-BEZRROLOSA-N > C38H54ClN3O10S > 780.37 > 779.3218438 > 10 > 107 > 1.083622397546396 > 80.769817168192 > 0 > 3 > 0 > 0 > (1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl (2S)-2-(N,4-dimethyl-4-sulfanylpentanamido)propanoate > 5.36 > 5.262194425333332 > -5.82 > 1 > 0 > 4 > 0 > 9.97782007098978 > 3.748674705274869 > -1.0365995383456938 > 159.95999999999998 > 203.28460000000004 > 9 > 0 > 1.19e-03 g/l > (1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl (2S)-2-(N,4-dimethyl-4-sulfanylpentanamido)propanoate > 0 > DBMET03570 > DM4 > WOB38VS2NI $$$$