Mrv1909 05201914322D 74 74 0 0 1 0 999 V2000 11.7420 -2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 -2.5188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4688 -1.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5437 -3.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7198 -3.2971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2704 -2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 -1.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4466 -2.6485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0721 -3.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5215 -4.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 -4.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5963 -5.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2219 -6.2376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9972 -1.9566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -2.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -1.3080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0984 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -1.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 -0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 0.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -0.7026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1774 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 1.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7503 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -1.4377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 -2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 -2.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -2.8647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5034 -2.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -3.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -3.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 -4.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 -2.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -3.5566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 -4.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 -4.9835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6754 -4.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -5.7187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 -6.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7503 -6.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 -7.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -8.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 -9.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 -8.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9930 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6186 -4.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8169 -3.9025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2663 -4.5944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8918 -5.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0902 -4.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4646 -3.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5395 -5.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3634 -5.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7379 -4.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8128 -5.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4383 -6.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6367 -5.8484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0860 -6.5402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9099 -6.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3593 -7.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1832 -7.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6325 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2580 -8.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7116 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1609 -7.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8877 -7.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 6 1 0 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 8 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 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 25 30 1 0 0 0 0 23 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 34 32 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 37 39 2 0 0 0 0 34 40 1 1 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 43 41 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 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 50 52 2 0 0 0 0 4 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 56 55 1 0 0 0 0 56 57 1 6 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 61 60 1 0 0 0 0 61 62 1 1 0 0 0 61 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 66 65 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 66 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 M END > DB14886 > drugbank > C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O > InChI=1S/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/t24-,25-,26-,27+,30-,31-,32-,33-,34-,37-/m0/s1 > KCSNGWMKFYVMKF-HGYIIGRXSA-N > C46H75N13O15 > 1050.182 > 1049.550558767 > 17 > 149 > 107.51308456653773 > 0 > 16 > 0 > 0 > (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-(2-acetamidoacetamido)propanamido]butanamido]-3-phenylpropanamido]-3-hydroxypropanamido]hexanamido]-3-hydroxybutanamido]propanamido]propanamido]hexanoic acid > -3.01 > -10.195694933820477 > -4.42 > 0 > 1 > 1 > 11.534654839499368 > 3.6588298917584208 > 10.47349069989737 > 463.8899999999998 > 260.4860000000002 > 35 > 0 > 4.04e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB14886 > investigational > BIO-11006 $$$$