Mrv1909 05112117462D 120124 0 0 1 0 999 V2000 -3.5724 -4.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -5.2842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8581 -6.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -6.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -4.8717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -5.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -6.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -4.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -5.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -4.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -4.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -5.2846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4288 -6.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -6.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -7.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -6.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -5.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -6.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.8722 0.0000 C 0 0 1 0 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0 0 0 0 0 0 0 0 0 0 3.4171 3.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 2.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0671 1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3046 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 3.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 6.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 5.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 6.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 6.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 7.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 6.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 7.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 6.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 5.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 5.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 4.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 3.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 2.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 1.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1674 2.6101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 1.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 3.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 1.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -1.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7887 -1.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 -1.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -0.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -1.5716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2741 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -0.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7030 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7030 -1.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -2.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 -2.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -3.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0014 -4.0466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7159 -3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -5.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -4.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -6.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.0466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -5.2842 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 6 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 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 6 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 6 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 6 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 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 66 67 1 0 0 0 0 67 68 1 0 0 0 0 63 69 2 0 0 0 0 69 70 1 0 0 0 0 60 70 2 0 0 0 0 59 71 1 0 0 0 0 54 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 76 81 1 0 0 0 0 73 81 1 0 0 0 0 53 82 2 0 0 0 0 51 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 50 87 2 0 0 0 0 48 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 47 92 2 0 0 0 0 45 93 1 0 0 0 0 93 94 1 1 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 96 98 1 0 0 0 0 98 99 1 1 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 100102 1 0 0 0 0 103102 2 0 0 0 0 103104 1 0 0 0 0 105103 1 0 0 0 0 106105 2 0 0 0 0 107106 1 0 0 0 0 108107 2 0 0 0 0 102108 1 0 0 0 0 98109 1 0 0 0 0 109110 1 0 0 0 0 110111 2 0 0 0 0 110112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 1 0 0 0 113115 1 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 116118 1 0 0 0 0 112119 1 1 0 0 0 1119 1 0 0 0 0 1120 2 0 0 0 0 M END > DB12076 > drugbank > CCCCCC1=CC=C(C=C1)C(\C)=C\C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=C(N)C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O > InChI=1S/C77H101N17O26/c1-6-7-8-14-41-20-22-42(23-21-41)37(2)25-58(98)86-49(27-43-33-81-47-18-12-10-15-44(43)47)71(113)89-50(29-57(80)97)72(114)91-53(32-64(107)108)73(115)94-66-40(5)120-77(119)54(28-56(96)45-16-9-11-17-46(45)79)92-76(118)65(38(3)26-61(101)102)93-74(116)55(36-95)87-60(100)34-82-68(110)51(30-62(103)104)88-67(109)39(4)84-70(112)52(31-63(105)106)90-69(111)48(19-13-24-78)85-59(99)35-83-75(66)117/h9-12,15-18,20-23,25,33,38-40,48-55,65-66,81,95H,6-8,13-14,19,24,26-32,34-36,78-79H2,1-5H3,(H2,80,97)(H,82,110)(H,83,117)(H,84,112)(H,85,99)(H,86,98)(H,87,100)(H,88,109)(H,89,113)(H,90,111)(H,91,114)(H,92,118)(H,93,116)(H,94,115)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/b37-25+/t38-,39-,40-,48+,49+,50-,51+,52+,53+,54+,55-,65+,66+/m1/s1 > DYNMYYRPPFVAKR-CWXHRMTKSA-N > C77H101N17O26 > 1680.748 > 1679.71036644 > 27 > 221 > -2.9996611119808483 > 168.79412628297072 > 0 > 22 > 0 > 0 > (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-3-[(2R)-3-carbamoyl-2-[(2S)-3-(1H-indol-3-yl)-2-[(2E)-3-(4-pentylphenyl)but-2-enamido]propanamido]propanamido]propanoic acid > 0.09 > -8.227396544605847 > -5.34 > 1 > -3 > 5 > -3 > 3.409770946991841 > 2.976647328600277 > 9.593421979687347 > 702.02 > 414.8749000000002 > 33 > 0 > 7.76e-03 g/l > exametazime > 0 > DB12076 > investigational > Surotomycin > Surotomycin $$$$