Mrv1652310211605262D 68 72 0 0 0 0 999 V2000 -1.2956 12.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 11.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 12.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 10.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 10.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 9.4401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 8.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 8.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 7.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 6.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 5.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 5.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 5.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 5.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 6.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 7.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 7.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 8.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 8.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 8.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 7.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 6.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 6.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 5.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 4.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 5.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 3.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4192 1.9314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0718 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 6.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 5.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1041 5.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4359 5.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 4.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 4.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 5.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 4.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 1.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 1.5479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -0.9195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 -1.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 3.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 3.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 4.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 4.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 4.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 3.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 3.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 2.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 2.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 1.5320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 2.5276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 3.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 2.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 4.1385 0.0000 C 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 2 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 2 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 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 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 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 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 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 22 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 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 35 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 39 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 52 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 56 68 1 0 0 0 0 12 68 1 0 0 0 0 M END > DB13123 > drugbank > CN(C)CCNC(=O)COC1=C2CC3=CC=CC(CC4=CC=CC(CC5=C(OCC(=O)NCCN(C)C)C(CC1=CC=C2)=CC=C5)=C4OCC(=O)NCCN(C)C)=C3OCC(=O)NCCN(C)C > InChI=1S/C52H72N8O8/c1-57(2)25-21-53-45(61)33-65-49-37-13-9-14-38(49)30-40-16-11-18-42(51(40)67-35-47(63)55-23-27-59(5)6)32-44-20-12-19-43(52(44)68-36-48(64)56-24-28-60(7)8)31-41-17-10-15-39(29-37)50(41)66-34-46(62)54-22-26-58(3)4/h9-20H,21-36H2,1-8H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64) > CQVAQQNDZCZBSU-UHFFFAOYSA-N > C52H72N8O8 > 937.196 > 936.54731131 > 12 > 140 > 102.26180212587448 > 0 > 4 > 0 > 0 > N-[2-(dimethylamino)ethyl]-2-{[26,27,28-tris({[2-(dimethylamino)ethyl]carbamoyl}methoxy)pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetamide > 3.98 > 3.389936176000001 > -4.65 > 1 > 5 > 4 > 14.621318666613917 > 14.193965121532642 > 9.110830930344475 > 166.28 > 268.09200000000004 > 24 > 0 > 2.09e-02 g/l > N-[2-(dimethylamino)ethyl]-2-{[26,27,28-tris({[2-(dimethylamino)ethyl]carbamoyl}methoxy)pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetamide > 0 > DB13123 > investigational > OTX-008 $$$$