193793 -OEChem-05122405502D 122124 0 1 0 0 0 0 0999 V2000 7.5998 -2.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9659 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2602 -1.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -2.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6327 -2.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 0.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 1.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 0.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6979 -5.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 -2.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9659 -5.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -1.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7023 6.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2147 -2.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8878 -3.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -5.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 -7.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3319 -0.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6660 4.7006 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 15.4621 3.6729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7960 2.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6979 -3.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 0.8881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3061 5.2177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9291 -1.0861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4343 6.7143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1663 6.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -6.3410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 -1.3410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6998 -0.6982 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9659 -2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8735 0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7601 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 -1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 -3.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9747 -1.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9659 -3.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3319 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 -0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 -1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6620 3.6590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8319 -4.4391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1979 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 -0.0967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6023 -2.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5661 3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7960 3.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5741 5.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5871 -2.0258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4420 4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1979 1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0639 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9300 1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8039 5.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8318 -5.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0639 2.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9300 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -0.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -4.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5702 6.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 -4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2299 -2.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3023 6.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 -5.8410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0018 -6.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2824 -0.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4561 0.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 0.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 -2.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 -3.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 0.0011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 0.1395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3553 -4.0467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4043 -3.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 -1.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -1.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4964 -1.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7474 -0.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1257 3.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3688 -4.7491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 0.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0653 -2.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8143 -2.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1706 2.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9689 2.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5839 3.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1854 3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1886 -1.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0037 3.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3329 1.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6610 1.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0639 -0.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1180 5.7418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2694 5.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4898 4.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0639 2.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4669 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2349 -4.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6979 -3.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 1.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 1.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8061 2.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 -4.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3444 -4.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8442 4.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 -4.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -4.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5397 -0.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5306 -0.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 -5.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6978 -6.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1640 7.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7045 6.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6132 -3.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 -6.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -6.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -6.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 57 1 0 0 0 0 2 32 2 0 0 0 0 3 34 2 0 0 0 0 4 35 2 0 0 0 0 5 38 2 0 0 0 0 6 40 2 0 0 0 0 7 43 1 0 0 0 0 7106 1 0 0 0 0 8 43 2 0 0 0 0 9 59 1 0 0 0 0 9115 1 0 0 0 0 10 57 2 0 0 0 0 11 62 1 0 0 0 0 11116 1 0 0 0 0 12 59 2 0 0 0 0 13 62 2 0 0 0 0 14 64 2 0 0 0 0 15 66 1 0 0 0 0 15119 1 0 0 0 0 16 66 2 0 0 0 0 17 69 1 0 0 0 0 17122 1 0 0 0 0 18 69 2 0 0 0 0 30 19 1 6 0 0 0 19 38 1 0 0 0 0 19 40 1 0 0 0 0 20 44 1 0 0 0 0 20 51 1 0 0 0 0 20 58 1 0 0 0 0 21 49 1 0 0 0 0 21 53 1 0 0 0 0 21 93 1 0 0 0 0 22 50 1 0 0 0 0 22 56 1 0 0 0 0 22 94 1 0 0 0 0 45 23 1 6 0 0 0 23102 1 0 0 0 0 23103 1 0 0 0 0 47 24 1 1 0 0 0 24104 1 0 0 0 0 24105 1 0 0 0 0 25 53 1 0 0 0 0 25 67 1 0 0 0 0 25109 1 0 0 0 0 52 26 1 6 0 0 0 26112 1 0 0 0 0 26113 1 0 0 0 0 27 64 1 0 0 0 0 27 67 2 0 0 0 0 28 67 1 0 0 0 0 28117 1 0 0 0 0 28118 1 0 0 0 0 68 29 1 6 0 0 0 29120 1 0 0 0 0 29121 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 70 1 0 0 0 0 32 36 1 0 0 0 0 33 43 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 36 39 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 41 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 42 1 0 0 0 0 39 45 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 48 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 44 49 1 0 0 0 0 44 50 1 0 0 0 0 44 83 1 0 0 0 0 45 59 1 0 0 0 0 45 84 1 0 0 0 0 46 54 2 0 0 0 0 46 55 1 0 0 0 0 47 62 1 0 0 0 0 47 85 1 0 0 0 0 48 52 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 49 88 1 0 0 0 0 49 89 1 0 0 0 0 50 90 1 0 0 0 0 50 91 1 0 0 0 0 51 53 2 0 0 0 0 51 64 1 0 0 0 0 52 66 1 0 0 0 0 52 92 1 0 0 0 0 54 60 1 0 0 0 0 54 95 1 0 0 0 0 55 61 2 0 0 0 0 55 96 1 0 0 0 0 56 60 2 0 0 0 0 56 61 1 0 0 0 0 57 63 1 0 0 0 0 58 97 1 0 0 0 0 58 98 1 0 0 0 0 58 99 1 0 0 0 0 60100 1 0 0 0 0 61101 1 0 0 0 0 63 65 1 0 0 0 0 63107 1 0 0 0 0 63108 1 0 0 0 0 65 68 1 0 0 0 0 65110 1 0 0 0 0 65111 1 0 0 0 0 68 69 1 0 0 0 0 68114 1 0 0 0 0 M END > 193793 > 1 > 2120 > 25 > 13 > 29 > AAADcfB//gAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQCAAADazBmAQzyIPABgCoAqXSfACCAAElAgAJiIGIZMiKYD7I1bGXYQhstCLYyce//+q+iAAAAAAAAAAQAAAAAAAAAAAAAAAAAA== > (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-4-carboxy-butanoyl]-[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxy-butanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-dioxo-dodecanedioic acid > (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-4-carboxy-1-oxobutoxy]-oxomethyl]-6-[[(4S)-4-amino-4-carboxy-1-oxobutyl]-[[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]-7-(carboxymethyl)-5,8-dioxododecanedioic acid > (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-dioxododecanedioic acid > (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-dioxododecanedioic acid > (2S,6R,11S)-2,11-bis(azanyl)-6-[[4-[(2-azanyl-5-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]carbonyl-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]oxycarbonyl-7-(2-hydroxy-2-oxoethyl)-5,8-bis(oxidanylidene)dodecanedioic acid > (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-4-carboxy-butanoyl]-[4-[(2-amino-4-keto-5-methyl-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxy-butanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-diketo-dodecanedioic acid > InChI=1S/C40H53N11O18/c1-50-19(16-47-31-30(50)32(58)49-39(45)48-31)15-46-18-4-2-17(3-5-18)33(59)51(27(54)12-8-23(43)36(64)65)40(26(53)11-7-22(42)35(62)63,38(68)69-29(57)13-9-24(44)37(66)67)20(14-28(55)56)25(52)10-6-21(41)34(60)61/h2-5,19-24,46H,6-16,41-44H2,1H3,(H,55,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H4,45,47,48,49,58)/t19?,20?,21-,22-,23-,24-,40+/m0/s1 > WNRFVFOPCUPRFK-JPUKBXPDSA-N > -14.5 > 975.35700388 > C40H53N11O18 > 975.9 > CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N(C(=O)CCC(C(=O)O)N)C(C(CC(=O)O)C(=O)CCC(C(=O)O)N)(C(=O)CCC(C(=O)O)N)C(=O)OC(=O)CCC(C(=O)O)N > CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N(C(=O)CC[C@@H](C(=O)O)N)[C@](C(CC(=O)O)C(=O)CC[C@@H](C(=O)O)N)(C(=O)CC[C@@H](C(=O)O)N)C(=O)OC(=O)CC[C@@H](C(=O)O)N > 500 > 975.35700388 > 0 > 69 > 5 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 30 19 6 45 23 6 47 24 5 25 53 8 25 67 8 52 26 6 27 64 8 27 67 8 68 29 6 31 33 3 44 50 3 46 54 8 46 55 8 51 53 8 51 64 8 54 60 8 55 61 8 56 60 8 56 61 8 $$$$