Mrv1909 10311918052D 77 81 0 0 0 0 999 V2000 -6.9733 1.1988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1448 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1843 -0.6477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 3.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 2.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2196 1.5344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6995 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9295 0.1369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6627 3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 2.3594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8779 4.0818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9328 2.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 2.7719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 2.7719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2514 -5.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6512 5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 4.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 2.3594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5253 1.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3058 2.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 4.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8997 5.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 3.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 1.5344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 4.8299 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5317 -0.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 5.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 -5.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 4.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 2.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8790 -1.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 3.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 1.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1127 2.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2550 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 0.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 3.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0350 -2.0688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1149 6.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 4.9731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6674 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 4.1240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8666 5.5673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7362 -4.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 4.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5869 -6.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0094 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 4.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 4.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 6.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8555 -2.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 2.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5968 0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4484 3.2801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 3.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 3.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 4.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 2.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2643 0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 4.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4007 -4.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 5.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5501 -2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8857 -3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 5.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 1 0 0 0 11 9 1 1 0 0 0 10 13 1 6 0 0 0 11 4 1 0 0 0 0 12 15 1 0 0 0 0 13 12 1 0 0 0 0 6 14 1 1 0 0 0 15 19 1 1 0 0 0 16 47 2 0 0 0 0 17 46 2 0 0 0 0 18 9 1 0 0 0 0 19 25 1 0 0 0 0 20 1 1 0 0 0 0 6 21 1 0 0 0 0 22 24 1 0 0 0 0 23 42 1 0 0 0 0 15 24 1 0 0 0 0 25 48 1 0 0 0 0 26 14 1 0 0 0 0 27 22 1 0 0 0 0 28 2 2 0 0 0 0 29 17 1 0 0 0 0 30 16 1 0 0 0 0 31 53 1 0 0 0 0 32 5 2 0 0 0 0 33 7 2 0 0 0 0 34 9 2 0 0 0 0 35 12 2 0 0 0 0 36 20 1 0 0 0 0 37 27 1 0 0 0 0 38 14 2 0 0 0 0 39 22 2 0 0 0 0 40 7 1 0 0 0 0 41 23 2 0 0 0 0 42 31 1 6 0 0 0 43 39 1 0 0 0 0 44 25 2 0 0 0 0 45 18 1 6 0 0 0 46 72 1 0 0 0 0 47 71 1 0 0 0 0 48 26 1 0 0 0 0 49 17 1 0 0 0 0 50 16 1 0 0 0 0 51 3 1 0 0 0 0 52 4 1 0 0 0 0 53 45 1 0 0 0 0 54 23 1 0 0 0 0 45 55 1 0 0 0 0 56 55 1 0 0 0 0 40 57 1 6 0 0 0 10 58 1 0 0 0 0 59 64 2 0 0 0 0 8 60 1 0 0 0 0 36 61 1 6 0 0 0 62 56 1 0 0 0 0 63 56 2 0 0 0 0 64 63 1 0 0 0 0 65 62 2 0 0 0 0 11 66 1 0 0 0 0 67 59 1 0 0 0 0 68 58 1 0 0 0 0 69 60 1 0 0 0 0 70 52 1 0 0 0 0 71 76 1 0 0 0 0 72 77 1 0 0 0 0 40 73 1 0 0 0 0 42 74 1 0 0 0 0 75 67 1 0 0 0 0 76 73 1 0 0 0 0 77 74 1 0 0 0 0 36 21 1 0 0 0 0 51 69 1 0 0 0 0 37 43 2 0 0 0 0 66 70 1 0 0 0 0 59 65 1 0 0 0 0 M END > DB06549 > drugbank > COC1=CC=C(C[C@@H](CN[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CS2)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)C=C1 > InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1 > IDXCXSCCZNCXCL-XMADEQCMSA-N > C49H75N15O12S > 1098.29 > 1097.544034089 > 20 > 152 > 113.8192320977384 > 0 > 13 > 0 > 0 > (2S)-2-{[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(4-methoxyphenyl)propyl]amino}-5-[(diaminomethylidene)amino]pentanoic acid > -2.51 > -7.2377203515103155 > -4.41 > 1 > 5 > 3 > 11.900374989548633 > 1.648594056971963 > 11.477645287224762 > 431.17 > 279.12479999999994 > 29 > 0 > 4.28e-02 g/l > pafuramidine > 0 > DB06549 > investigational > Labradimil > Labradimil; Labradimilum > Cereport $$$$