3038097 -OEChem-11262016493D 72 73 0 0 0 0 0 0 0999 V2000 -1.2142 -2.5413 0.0153 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -3.0936 0.0930 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 -2.9723 3.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -4.5757 -2.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 1.5029 -2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -2.1334 2.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 0.3086 -0.5107 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -1.0629 0.3506 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 1.0921 0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 3.3144 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 2.1076 -1.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2793 1.4794 0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 -0.5440 1.4753 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 2.9982 0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 0.0500 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 -1.1962 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1675 -1.1994 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 -2.1077 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 -0.3665 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 0.2235 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 -1.5340 2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -2.3020 -2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 0.4477 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9152 1.1496 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 1.2737 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 -0.2547 -1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -1.8329 3.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 -3.2794 -3.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 0.3619 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 2.4788 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.1885 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 -2.1232 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 1.3463 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 0.7002 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 1.9324 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 2.7569 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8206 2.7568 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1226 3.6495 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 -1.3656 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 -0.5162 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 0.0617 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 0.6199 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -0.7040 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -2.3950 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 -1.3372 -3.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -2.6673 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 1.0324 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 1.9278 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 1.8457 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 -0.5649 -2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 -0.2219 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 0.7536 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 -0.9847 3.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -2.0369 4.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -2.9444 -3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 -3.3562 -4.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 1.6039 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 -3.0131 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 1.4903 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 -0.3161 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -1.4206 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2455 -0.5562 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 2.4150 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 3.9877 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -3.1117 3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -5.1493 -3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7518 3.7132 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9476 2.9667 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7037 2.2206 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0297 3.3356 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9069 4.6841 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 3.6141 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 27 1 0 0 0 0 3 65 1 0 0 0 0 4 28 1 0 0 0 0 4 66 1 0 0 0 0 5 31 2 0 0 0 0 6 32 2 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 9 29 2 0 0 0 0 9 35 1 0 0 0 0 10 30 2 0 0 0 0 10 36 1 0 0 0 0 11 33 1 0 0 0 0 11 35 2 0 0 0 0 12 34 1 0 0 0 0 12 36 2 0 0 0 0 13 29 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 30 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 23 33 2 0 0 0 0 24 30 1 0 0 0 0 24 34 2 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > DB15958 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GFEGEDUIIYDMOX-BMJUYKDLSA-N/SDF?record_type=3d > C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(/CCO)SS\C(CCO)=C(\C)N(CC1=C(N)N=C(C)N=C1)C=O > InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15-,22-16- > GFEGEDUIIYDMOX-BMJUYKDLSA-N > C24H34N8O4S2 > 562.71 > 562.214443955 > 10 > 72 > 2.522357673235672 > 56.974072000977415 > 0 > 4 > 0 > 0 > N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2Z)-3-{[(2Z)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl]disulfanyl}-5-hydroxypent-2-en-2-yl]formamide > 0.90 > -2.3799879879999994 > -3.34 > 0 > 2 > 2 > 1 > 16.19912112688022 > 15.59706113569342 > 6.958345288335901 > 184.68 > 159.2602 > 13 > 0 > 2.59e-01 g/l > N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2Z)-3-{[(2Z)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl]disulfanyl}-5-hydroxypent-2-en-2-yl]formamide > 0 $$$$