Mrv1533004231519572D 61 63 0 0 0 0 999 V2000 -1.3204 1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 0.9346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 -0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 0.4395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 1.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 1.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 0.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8696 -0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3968 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 -0.9025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 -2.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 -2.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 -1.5271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -2.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -2.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 -3.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -3.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -4.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -5.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -4.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -3.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -1.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 -1.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 1.6379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 2.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 1.6379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 2.0504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9471 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9471 0.8129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6616 2.0504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 2.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 3.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 3.2879 0.0000 O 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 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 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 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 37 43 1 0 0 0 0 34 44 1 0 0 0 0 44 45 1 0 0 0 0 5 45 1 0 0 0 0 45 46 2 0 0 0 0 9 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 51 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 M END > NP0320292 > NP-MRD > CSCCC1NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)N(C)C(=O)C(CCC2=CC=C(O)C=C2)NC1=O)NC(=O)NC(CCCNC(N)=N)C(O)=O > InChI=1S/C41H60N10O9S/c1-25-34(53)48-33(24-27-10-5-4-6-11-27)35(54)44-21-8-7-12-29(49-41(60)50-32(39(58)59)13-9-22-45-40(42)43)36(55)46-30(20-23-61-3)37(56)47-31(38(57)51(25)2)19-16-26-14-17-28(52)18-15-26/h4-6,10-11,14-15,17-18,25,29-33,52H,7-9,12-13,16,19-24H2,1-3H3,(H,44,54)(H,46,55)(H,47,56)(H,48,53)(H,58,59)(H4,42,43,45)(H2,49,50,60) > GGWYPJGDZASPSW-UHFFFAOYSA-N > C41H60N10O9S > 869.05 > 868.426544726 > 12 > 121 > 90.69704776923942 > 0 > 11 > 0 > 0 > 2-[({3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-5-carbamimidamidopentanoic acid > 0.63 > -1.2862086668732586 > -4.51 > 1 > 3 > 0 > 9.502651880635488 > -0.760332045548302 > 11.740114422523513 > 297.27 > 238.62600000000003 > 15 > 0 > 2.68e-02 g/l > 2-[({3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-5-carbamimidamidopentanoic acid > 0 > NP0320292 > 2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid $$$$