Mrv1652303102016482D 63 66 0 0 1 0 999 V2000 11.8261 -19.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1864 -20.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7683 -19.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 -18.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7643 -18.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9231 -18.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 -18.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3694 -16.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -22.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8764 -17.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0570 -14.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3214 -13.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 -16.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 -22.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0717 -18.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8330 -22.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -23.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0607 -19.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5206 -20.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5231 -18.9647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6147 -16.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 -22.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7875 -17.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4404 -17.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6197 -17.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6576 -22.9116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0352 -16.8372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2107 -16.6582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7228 -14.5307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3022 -14.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5666 -13.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0782 -23.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7658 -20.7592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5686 -23.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1889 -19.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9463 -17.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4558 -16.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6338 -15.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6768 -21.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4104 -12.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2132 -15.1968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 -24.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 -22.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2405 -19.1832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 -16.8181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9220 -21.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0627 -23.5638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3988 -18.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6121 -18.1445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -22.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4776 -14.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7900 -16.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2996 -15.8381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1000 -20.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6364 -13.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9008 -12.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9892 -23.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -24.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9438 -19.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1915 -17.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3669 -17.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8790 -15.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3426 -22.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 20 3 1 6 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 27 8 1 6 0 0 0 8 21 1 0 0 0 0 26 9 1 1 0 0 0 9 22 1 0 0 0 0 28 10 1 6 0 0 0 10 23 1 0 0 0 0 29 11 1 1 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 40 1 0 0 0 0 13 21 2 0 0 0 0 13 45 1 0 0 0 0 14 22 2 0 0 0 0 14 43 1 0 0 0 0 15 23 2 0 0 0 0 15 44 1 0 0 0 0 16 46 1 0 0 0 0 16 32 1 0 0 0 0 17 43 1 0 0 0 0 17 47 2 0 0 0 0 18 44 1 0 0 0 0 18 48 2 0 0 0 0 33 19 1 6 0 0 0 20 35 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 26 50 1 0 0 0 0 26 34 1 0 0 0 0 27 36 1 0 0 0 0 27 52 1 0 0 0 0 28 37 1 0 0 0 0 28 53 1 0 0 0 0 29 38 1 0 0 0 0 29 51 1 0 0 0 0 30 41 2 0 0 0 0 30 55 1 0 0 0 0 31 51 1 0 0 0 0 31 56 2 0 0 0 0 32 57 2 0 0 0 0 32 50 1 0 0 0 0 33 39 1 0 0 0 0 33 54 1 0 0 0 0 34 42 2 0 0 0 0 34 58 1 0 0 0 0 35 54 1 0 0 0 0 35 59 2 0 0 0 0 36 49 1 0 0 0 0 36 60 2 0 0 0 0 37 52 1 0 0 0 0 37 61 2 0 0 0 0 38 53 1 0 0 0 0 38 62 2 0 0 0 0 39 63 2 0 0 0 0 39 46 1 0 0 0 0 M END > CHEM041064 > chemdb > CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N > InChI=1S/C39H53N15O9/c1-19(2)33(39(63)46-16-32(57)50-26(34(42)58)9-22-14-43-17-47-22)54-35(59)20(3)49-36(60)27(8-21-13-45-25-7-5-4-6-24(21)25)52-37(61)28(10-23-15-44-18-48-23)53-38(62)29(11-30(41)55)51-31(56)12-40/h4-7,13-15,17-20,26-29,33,45H,8-12,16,40H2,1-3H3,(H2,41,55)(H2,42,58)(H,43,47)(H,44,48)(H,46,63)(H,49,60)(H,50,57)(H,51,56)(H,52,61)(H,53,62)(H,54,59)/t20-,26+,27-,28+,29+,33+/m0/s1 > GGPOKZDOZLSFCF-CTQSJLOZSA-N > C39H53N15O9 > 875.9332 > 875.415068369 > 14 > 116 > 88.7700428010672 > 0 > 15 > 0 > 0 > (3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid > -0.39 > -9.6089531250269 > -4.68 > 1 > 4 > 2 > -1.0058279496587277 > -2.2404886064536003 > 12.806873777231669 > 391.03 > 242.83740000000017 > 24 > 0 > 1.85e-02 g/l > (3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid > 0 > Neuromedin C 1-8 > 157623-03-5 $$$$