Ketcher 01312410232D 1 1.00000 0.00000 0 44 45 0 1 0 999 V2000 8.0622 -2.7177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9281 -1.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1724 -1.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5608 -1.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 1.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7688 -2.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 2.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7077 -0.1244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0746 -2.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1846 -3.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7941 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8988 1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8768 1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3768 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9281 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8666 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6098 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0256 -2.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2336 -3.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9281 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 1 41 1 0 0 0 2 20 2 0 0 0 3 21 2 0 0 0 4 25 1 0 0 0 5 26 2 0 0 0 6 31 2 0 0 0 7 33 2 0 0 0 8 38 2 0 0 0 9 16 1 0 0 0 9 19 1 0 0 0 9 21 1 0 0 0 10 20 1 0 0 0 23 10 1 1 0 0 22 11 1 6 0 0 11 33 1 0 0 0 12 26 1 0 0 0 27 12 1 1 0 0 30 13 1 6 0 0 13 31 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 20 1 6 0 0 17 18 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 28 1 0 0 0 27 29 1 0 0 0 27 31 1 0 0 0 29 34 1 0 0 0 30 32 1 0 0 0 30 38 1 0 0 0 32 35 1 0 0 0 32 36 1 0 0 0 33 37 1 0 0 0 34 39 2 0 0 0 34 40 1 0 0 0 39 42 1 0 0 0 40 43 2 0 0 0 42 44 2 0 0 0 43 44 1 0 0 0 M END > CHEBI:229509 > H-Gly-Ser-Pro-Met-Phe-Val-NH2 > 2 > (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide > C29H45N7O7S > 635.780 > 635.31012 > 0 > S(CC[C@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)CN)CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N)C > InChI=1S/C29H45N7O7S/c1-17(2)24(25(31)39)35-27(41)20(14-18-8-5-4-6-9-18)34-26(40)19(11-13-44-3)33-28(42)22-10-7-12-36(22)29(43)21(16-37)32-23(38)15-30/h4-6,8-9,17,19-22,24,37H,7,10-16,30H2,1-3H3,(H2,31,39)(H,32,38)(H,33,42)(H,34,40)(H,35,41)/t19-,20-,21-,22-,24-/m0/s1 > CVXWKHQDFPDLTM-YGQNSOCVSA-N $$$$