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2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 1.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 0.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 4.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 3.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 4.3530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1712 5.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9558 5.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 6.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 5.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 3.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 3.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 3.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 3.0361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9124 2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 1.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 1 4 1 0 0 0 0 5 6 2 0 0 0 0 8 7 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2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 68 74 1 0 0 0 0 55 65 1 0 0 0 0 75 76 2 0 0 0 0 77 78 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 1 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 63 77 1 0 0 0 0 83 84 2 0 0 0 0 85 86 1 0 0 0 0 83 86 1 0 0 0 0 86 87 1 6 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 88 92 1 0 0 0 0 75 85 1 0 0 0 0 93 94 2 0 0 0 0 95 96 1 0 0 0 0 96 93 1 0 0 0 0 96 97 1 6 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 95 99 1 0 0 0 0 83 95 1 0 0 0 0 100101 2 0 0 0 0 103102 1 0 0 0 0 100103 1 0 0 0 0 103104 1 1 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 106108 1 0 0 0 0 93102 1 0 0 0 0 109110 2 0 0 0 0 112111 1 6 0 0 0 109112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 113116 1 1 0 0 0 100111 1 0 0 0 0 117118 2 0 0 0 0 120119 1 0 0 0 0 120117 1 1 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 109119 1 0 0 0 0 123117 1 0 0 0 0 16122 1 0 0 0 0 10 54 1 0 0 0 0 M END > DB05724 > drugbank > CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 > InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 > KJQOYUHYAZGPIZ-PIJHVLQJSA-N > C71H103N23O25S4 > 1806.98 > 1805.637830605 > 30 > 226 > -0.8818488409638578 > 174.58413569347482 > 0 > 25 > 0 > 0 > 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-(2-aminoacetamido)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-6-carbamoyl-30-(carbamoylmethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-21-[(1H-imidazol-4-yl)methyl]-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17.7.0^{15,19}.0^{39,43}]heptapentacontan-12-yl]propanoic acid > -1.70 > -18.537011316877788 > -3.28 > 1 > -1 > 6 > -1 > 3.5365538790504063 > 3.0447521537299775 > 11.83639045098071 > 774.06 > 443.30000000000007 > 23 > 0 > 9.39e-01 g/l > leuprorelin > 0 > DB05724 > investigational > alpha-Conotoxin VC 1.1 > ACV-1; alpha-Conotoxin VC 1.1; alpha-Conotoxin VC1.1 $$$$