Mrv1652309092202212D 60 64 0 0 0 0 999 V2000 -4.7236 -0.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -1.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -3.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -3.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -4.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0713 0.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 3.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 4.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 4.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 4.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 3.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 4.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 3.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 1.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -0.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 -1.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -3.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -4.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 -4.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -4.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 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 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 12 27 2 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 28 33 1 0 0 0 0 22 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 20 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 39 44 2 0 0 0 0 18 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 16 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 50 55 2 0 0 0 0 14 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 M END > NP0276312 > NP-MRD > OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)C(CC(O)=O)=C3CCC(O)=O > InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41-42H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- > MOTVYDVWODTRDF-JRHDEHKPSA-N > C40H38N4O16 > 830.756 > 830.22828116 > 18 > 98 > 85.34786245570923 > 0 > 10 > 0 > 0 > 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid > 3.512340196666666 > 1 > 5 > -8 > 3.5328760553229857 > 3.1642906884188022 > 355.76 > 201.3214000000002 > 20 > 0 > 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid > 0 > NP0276312 > 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11(23),12,14,16,18-undecaen-4-yl]propanoic acid $$$$