Mrv1652307042107213D 118120 0 0 0 0 999 V2000 -8.7391 3.3384 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1848 1.9428 1.7381 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3219 0.8845 1.0658 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9084 1.0691 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 1.9608 2.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8334 0.2844 0.9215 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 -0.7718 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 0.6050 1.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7605 1.0505 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 0.8066 -1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 1.7530 -0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 2.1112 1.1803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3211 3.5236 0.7913 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8593 3.3443 -0.6051 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8562 2.2775 -1.1616 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1726 1.5404 -2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 2.3975 -3.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 0.2481 -2.4956 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.0114 -3.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -0.9296 -1.7816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8835 -1.9095 -2.7301 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3981 -3.1418 -2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 -3.2608 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 -4.4134 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -5.5067 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -5.4029 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 -4.2482 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -1.5032 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -2.3542 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -1.1449 -1.1034 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -1.6609 -0.3120 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1496 -2.5317 -1.1589 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4714 -3.7332 -1.7488 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4860 -4.5043 -2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 -4.6619 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 -0.4725 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 0.5217 0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -0.4085 0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 0.7976 0.7511 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6638 1.4467 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 0.6658 -1.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 2.8157 -0.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 3.2821 -2.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 3.8947 0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8487 4.2117 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0169 4.2260 0.1362 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1002 4.5231 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0076 4.8254 2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 4.6485 2.3512 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2780 0.2499 1.6038 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2282 1.1701 2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 -0.5819 2.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 -0.3797 2.0858 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5104 -0.4813 3.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -1.7588 1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4543 3.9126 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8049 3.2693 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5202 3.9340 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0710 1.8144 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2443 1.8193 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7318 -0.1038 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4748 0.9690 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 -1.5523 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 -1.3229 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4689 -0.3818 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 1.5522 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.4826 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 2.1951 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 3.9175 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 4.1479 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 4.2360 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 2.8044 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 2.9603 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -1.0040 -3.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 0.2379 -4.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 0.7342 -3.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -0.6119 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 -2.1226 -3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 -1.3850 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -2.3786 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2778 -4.4801 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8119 -6.4317 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 -6.2400 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -4.1957 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -0.4250 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 -2.1896 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -2.8426 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -1.9588 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 -3.4090 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -5.5671 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -4.0362 -2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -4.5061 -3.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 -4.0702 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 -5.3814 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 -5.2233 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 -1.2245 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 1.4256 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 4.3095 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 2.6373 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 3.0765 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8446 3.5473 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 4.8175 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 4.5494 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8250 5.0975 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8982 -0.4870 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7373 1.8218 3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 0.5074 2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9252 1.6885 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8732 0.0113 3.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -0.9769 3.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 -1.4761 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 0.0286 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 -1.0684 3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 -1.1090 4.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7726 0.5009 3.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -2.1907 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 -1.8424 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 -2.4777 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 20 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 39 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 8 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 15 11 1 0 0 0 0 27 22 1 0 0 0 0 49 45 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 2 59 1 0 0 0 0 2 60 1 0 0 0 0 3 61 1 0 0 0 0 3 62 1 0 0 0 0 7 63 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 8 66 1 1 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 15 73 1 6 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 19 76 1 0 0 0 0 20 77 1 1 0 0 0 21 78 1 0 0 0 0 21 79 1 0 0 0 0 23 80 1 0 0 0 0 24 81 1 0 0 0 0 25 82 1 0 0 0 0 26 83 1 0 0 0 0 27 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 1 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 6 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 34 92 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 1 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 0 0 0 0 50105 1 6 0 0 0 51106 1 0 0 0 0 51107 1 0 0 0 0 51108 1 0 0 0 0 52109 1 0 0 0 0 52110 1 0 0 0 0 52111 1 0 0 0 0 53112 1 1 0 0 0 54113 1 0 0 0 0 54114 1 0 0 0 0 54115 1 0 0 0 0 55116 1 0 0 0 0 55117 1 0 0 0 0 55118 1 0 0 0 0 M END > NP0016359 > NP-MRD > [H]N(C(=O)[C@@]([H])(N(C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C1=NC([H])=C([H])S1)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C41H63N7O6S/c1-11-16-34(49)47(10)36(28(6)7)41(54)48-21-15-19-31(48)39(52)46(9)32(24-29-17-13-12-14-18-29)38(51)43-30(23-26(2)3)37(50)44-35(27(4)5)40(53)45(8)25-33-42-20-22-55-33/h12-14,17-18,20,22,26-28,30-32,35-36H,11,15-16,19,21,23-25H2,1-10H3,(H,43,51)(H,44,50)/t30-,31-,32-,35-,36-/m0/s1 > CHXLGCMMIDZPRB-XGQIDOAOSA-N > C41H63N7O6S > 782.06 > 781.456053951 > 7 > 118 > 86.44923618066758 > 0 > 2 > 0 > 0 > (2S)-4-methyl-2-[(2S)-2-{N-methyl-1-[(2S)-1-[(2S)-3-methyl-2-(N-methylbutanamido)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-N-[(1S)-2-methyl-1-{methyl[(1,3-thiazol-2-yl)methyl]carbamoyl}propyl]pentanamide > 4.01 > 3.7414503539999986 > -5.63 > 1 > 3 > 0 > 12.521613062544581 > 11.920587739711703 > 2.1879854256703517 > 152.32999999999998 > 212.88850000000014 > 19 > 0 > 1.85e-03 g/l > (2S)-4-methyl-2-[(2S)-2-{N-methyl-1-[(2S)-1-[(2S)-3-methyl-2-(N-methylbutanamido)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-N-[(1S)-2-methyl-1-[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]propyl]pentanamide > 0 > NP0016359 > Biseokeaniamide B $$$$