Mrv1572009301514582D 78 81 0 0 0 0 999 V2000 -1.4848 0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.1653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7833 -0.6142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 -1.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 -0.1799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -0.5924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3243 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 -1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3508 -1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 -2.6490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 -3.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 -0.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 0.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7569 -0.2137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4580 -0.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1693 -0.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4891 -1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7674 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5012 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1998 0.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5118 1.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 -0.6571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6028 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8746 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5947 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3037 -0.6717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5723 0.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3179 -1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0268 -1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0160 -2.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2928 -3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5841 -2.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 -0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -0.3221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -0.4032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5316 -0.8615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 1.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 1.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 2.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 3.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 2.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 0.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -1.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 1.6988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 -0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 -0.9411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7138 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 -1.7810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 -2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 -1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4323 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 -2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8649 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 -0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5907 -2.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3087 -2.7971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0268 -3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7284 -2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 -3.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 -1.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 -3.0256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9939 -3.4442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5578 -3.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -3.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -3.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -2.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 16 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 1 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 27 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 27 34 1 0 0 0 0 6 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 1 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 40 44 2 0 0 0 0 41 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 42 48 2 0 0 0 0 6 49 2 0 0 0 0 37 50 2 0 0 0 0 38 51 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 39 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 2 0 0 0 0 56 59 1 6 0 0 0 59 60 1 0 0 0 0 57 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 61 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 2 0 0 0 0 68 71 2 0 0 0 0 60 72 2 0 0 0 0 73 60 1 0 0 0 0 73 74 1 1 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 M END > CHEM019858 > chemdb > CSCC[C@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O > InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1 > IZTQOLKUZKXIRV-YRVFCXMDSA-N > C49H62N10O16S3 > 1143.27 > 1142.350739478 > 16 > 140 > 112.68611988909541 > 0 > 13 > 0 > 0 > (3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-4-(methylsulfanyl)butanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid > 0.48 > -2.4145979340218857 > -5.41 > 1 > 4 > -2 > 3.200826278276701 > -2.0350967414839882 > 8.225170840685099 > 426.8 > 282.0718 > 33 > 0 > 4.41e-03 g/l > (3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-4-(methylsulfanyl)butanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid > 0 > Sincalide > 25126-32-3 $$$$