Mrv0541 02231218112D 70 70 0 0 1 0 999 V2000 11.6529 6.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5620 6.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7949 5.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5094 2.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 -0.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 -4.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -5.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -8.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9383 7.4027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2239 5.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0035 8.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7949 3.6901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 1.6276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -2.0850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 -0.0224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 6.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -3.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 7.4027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 6.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -5.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -7.4476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6058 7.8877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3508 8.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5258 8.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2709 7.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9383 6.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2239 6.1652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3905 7.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5094 6.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5094 4.1027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2239 3.6901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7949 6.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5094 4.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2239 2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7882 7.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9383 4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 6.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 2.4526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7949 2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -1.2600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2224 -0.8475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9383 2.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 0.3901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4013 8.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 2.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 -3.3225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2224 -0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 -0.0224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9370 -3.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 -2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7949 0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 -3.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 6.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -4.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -6.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -7.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -7.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -8.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -8.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 29 2 0 0 0 0 2 31 2 0 0 0 0 3 36 2 0 0 0 0 4 42 2 0 0 0 0 55 5 1 1 0 0 0 6 50 2 0 0 0 0 7 51 2 0 0 0 0 8 57 2 0 0 0 0 9 64 2 0 0 0 0 10 66 2 0 0 0 0 11 69 2 0 0 0 0 12 25 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 30 13 1 1 0 0 0 13 36 1 0 0 0 0 14 31 1 0 0 0 0 14 38 1 0 0 0 0 33 15 1 6 0 0 0 15 42 1 0 0 0 0 41 16 1 1 0 0 0 16 51 1 0 0 0 0 43 17 1 6 0 0 0 17 57 1 0 0 0 0 47 18 1 6 0 0 0 18 50 1 0 0 0 0 19 40 1 0 0 0 0 19 63 2 0 0 0 0 53 20 1 6 0 0 0 20 64 1 0 0 0 0 21 63 1 0 0 0 0 22 63 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 39 1 1 0 0 0 35 40 1 0 0 0 0 37 45 1 0 0 0 0 38 48 1 0 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 43 44 1 0 0 0 0 43 50 1 0 0 0 0 44 49 1 0 0 0 0 44 54 1 6 0 0 0 46 52 1 0 0 0 0 47 51 1 0 0 0 0 47 55 1 0 0 0 0 49 58 1 0 0 0 0 52 59 1 0 0 0 0 53 56 1 0 0 0 0 53 57 1 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 56 62 1 0 0 0 0 64 65 1 0 0 0 0 66 67 1 0 0 0 0 69 70 1 0 0 0 0 M END > DB05434 > drugbank > CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC > InChI=1S/C46H83N13O11/c1-12-18-30(39(64)55-36(26(7)13-2)42(67)53-31(19-16-21-50-46(47)48)45(70)59-22-17-20-32(59)40(65)49-15-4)52-44(69)38(28(9)60)57-43(68)37(27(8)14-3)56-41(66)35(25(5)6)54-33(62)23-51-34(63)24-58(11)29(10)61/h25-28,30-32,35-38,60H,12-24H2,1-11H3,(H,49,65)(H,51,63)(H,52,69)(H,53,67)(H,54,62)(H,55,64)(H,56,66)(H,57,68)(H4,47,48,50)/t26-,27-,28+,30-,31-,32-,35-,36-,37+,38-/m0/s1 > RIWLPSIAFBLILR-WVNGMBSFSA-N > C46H83N13O11 > 994.2317 > 993.633500563 > 14 > 153 > 0.9999161649715324 > 107.37578443882302 > 0 > 11 > 0 > 0 > (2S)-1-[(2S)-5-[(diaminomethylidene)amino]-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-3-hydroxy-2-[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-{2-[2-(N-methylacetamido)acetamido]acetamido}butanamido]pentanamido]butanamido]pentanamido]-3-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide > 1.08 > -3.2802115409574877 > -4.37 > 0 > 1 > 1 > 1 > 11.945251000427081 > 10.734166005906394 > 11.560691001949749 > 358.0499999999999 > 257.7951000000001 > 30 > 0 > 4.26e-02 g/l > biotin > 0 > DB05434 > investigational > ABT-510 $$$$