Mrv1909 12281917292D 67 69 0 0 0 0 999 V2000 1.3187 1.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 1.0191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0578 0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 -0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -1.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 -1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 -2.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 0.9905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 0.5638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7830 -0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 -0.6877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 -1.5126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1788 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 -2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 -1.5412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 -1.8917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8036 -2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -2.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 -2.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9865 -2.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 -2.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 -3.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0517 -1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 -3.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 -1.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 -0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -2.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 -3.9968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 -4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 -3.2338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -0.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 0.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 0.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5387 1.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 3.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 1.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7775 0.3692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 0.2584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1818 -0.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 -0.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 1.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 2.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1323 2.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 2.7617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 3.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 3.9847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 4.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 2.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 3.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 2 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 7 8 1 0 0 0 0 9 7 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 11 2 1 0 0 0 0 11 12 2 0 0 0 0 13 11 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 1 0 0 0 18 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 24 28 1 1 0 0 0 22 29 2 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 20 32 1 0 0 0 0 17 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 38 37 1 0 0 0 0 34 38 1 0 0 0 0 15 39 2 0 0 0 0 14 40 1 1 0 0 0 14 41 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 1 45 1 0 0 0 0 45 46 2 0 0 0 0 47 45 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 51 49 1 0 0 0 0 51 52 1 6 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 58 51 1 0 0 0 0 59 58 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 65 47 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 M END > DB12199 > drugbank > [H][C@](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC)C(C)C)([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(O)=O > InChI=1S/C43H67N13O10/c1-7-24(4)35(40(63)53-31(19-27-20-47-22-49-27)41(64)56-17-9-11-32(56)38(61)50-25(5)42(65)66)55-37(60)30(18-26-12-14-28(57)15-13-26)52-39(62)34(23(2)3)54-36(59)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,62)(H,53,63)(H,54,59)(H,55,60)(H,65,66)(H4,44,45,48)/t24-,25+,29-,30-,31-,32-,34-,35-/m0/s1 > XIEWFECSPPTVQN-KMIMAYJXSA-N > C43H67N13O10 > 926.09 > 925.513385409 > 15 > 133 > 3.1059250516049643 > 95.99406313868498 > 0 > 13 > 0 > 0 > (2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid > -4.1852364828648385 > 1 > 2 > 3 > 1 > 9.540858322515389 > 3.404162192367678 > 11.745519185589416 > 355.0499999999999 > 249.7285000000001 > 26 > 0 > (2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid > 0 > DB12199 > investigational > TRV-120027 $$$$