Mrv1652310211602572D 65 72 0 0 1 0 999 V2000 6.5521 6.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 6.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 6.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 5.4244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 5.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 4.5501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 4.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 5.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 5.8667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 4.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 3.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 2.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 2.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 3.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 3.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 4.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 4.7041 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 3.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 4.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 1.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 1.6988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1708 2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 1.7800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6615 2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 1.4220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0449 1.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8399 1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 1.0639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4265 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0148 -0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8081 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9493 -1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 -2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 -1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -0.3957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2481 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 0.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 0.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 -3.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 -4.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -3.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 -3.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8246 2.4373 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.6196 2.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1826 3.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 4.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5406 5.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 4.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5596 4.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 3.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 2.8189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 4.8224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 2.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 26 43 1 1 0 0 0 43 44 1 0 0 0 0 24 44 1 0 0 0 0 40 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 49 53 1 0 0 0 0 30 54 1 1 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 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 62 63 1 0 0 0 0 58 64 1 0 0 0 0 54 65 1 0 0 0 0 M END > DB12876 > drugbank > COC1=C(Cl)C2=NC(=CC(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCCCC[C@@H]3C[C@]3(NC4=O)P(O)(=O)CC3=C(F)C=CC=C3F)NC(=O)OC3CCCC3)=C2C=C1)C1=CSC(NC(C)C)=N1 > InChI=1S/C46H56ClF2N6O8PS/c1-26(2)50-44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(47)41(30)51-35)62-29-20-37-42(56)54-46(64(59,60)24-31-32(48)15-11-16-33(31)49)22-27(46)12-7-5-4-6-8-17-34(43(57)55(37)23-29)53-45(58)63-28-13-9-10-14-28/h11,15-16,18-19,21,25-29,34,37H,4-10,12-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t27-,29-,34+,37+,46+/m1/s1 > RFGUWOCFYCYEDM-ZOMNBDOOSA-N > C46H56ClF2N6O8PS > 957.47 > 956.327455 > 10 > 121 > 98.18606900877728 > 0 > 4 > 0 > 0 > [(1S,4S,6R,14S,18R)-18-[(8-chloro-7-methoxy-2-{2-[(propan-2-yl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-14-{[(cyclopentyloxy)carbonyl]amino}-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadecan-4-yl][(2,6-difluorophenyl)methyl]phosphinic acid > 5.64 > 7.625627540127476 > -5.85 > 1 > 8 > -1 > 10.933333490542829 > 1.5522994280041695 > 0.8809826099936976 > 181.30999999999997 > 240.87799999999993 > 12 > 0 > 1.36e-03 g/l > (1S,4S,6R,14S,18R)-18-({8-chloro-2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl}oxy)-14-{[(cyclopentyloxy)carbonyl]amino}-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadecan-4-yl((2,6-difluorophenyl)methyl)phosphinic acid > 0 > DB12876 > investigational > GS-9256 $$$$