Mrv1909 06302013152D 101108 0 0 0 0 999 V2000 -0.4800 0.3642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -0.4607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1892 -0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -1.7055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 -0.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 1.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4734 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 1.9997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -2.1348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4830 -1.7344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8791 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 1.9997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1199 -2.1397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 0.3642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8774 -1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 3.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -3.3699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 1.5944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3458 2.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -4.1949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2541 -2.1348 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -1.7199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5866 -2.2265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9129 -0.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 -0.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 0.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 0.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 -3.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4734 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 -0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 -2.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5817 -3.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -4.6002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3103 -1.8357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8725 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 2.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 -5.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 -4.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 4.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 2.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 4.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -4.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8629 -4.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 2.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7353 1.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1488 -3.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 2.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 5.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1778 -4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 2.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 3.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 -4.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 -0.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 -2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 -2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1971 -3.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6155 -3.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 -0.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 -2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 -3.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6155 -4.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 2.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6107 -2.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0076 0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0076 1.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3103 -3.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 -2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 -1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 -3.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 -0.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 7 5 1 0 0 0 0 8 23 1 0 0 0 0 9 1 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 24 1 0 0 0 0 13 4 1 0 0 0 0 14 40 1 0 0 0 0 13 15 1 6 0 0 0 16 10 1 0 0 0 0 14 17 1 6 0 0 0 18 11 1 0 0 0 0 19 17 1 0 0 0 0 20 22 1 0 0 0 0 21 15 1 0 0 0 0 22 12 2 0 0 0 0 23 9 1 0 0 0 0 16 24 1 6 0 0 0 25 12 1 0 0 0 0 26 21 1 0 0 0 0 27 39 1 0 0 0 0 28 27 1 0 0 0 0 29 25 2 0 0 0 0 30 19 1 0 0 0 0 31 3 2 0 0 0 0 32 7 2 0 0 0 0 33 9 2 0 0 0 0 34 10 2 0 0 0 0 35 11 2 0 0 0 0 36 15 2 0 0 0 0 18 37 1 1 0 0 0 38 19 2 0 0 0 0 39 13 1 0 0 0 0 40 28 1 0 0 0 0 41 2 1 0 0 0 0 30 42 1 1 0 0 0 43 26 1 0 0 0 0 44 30 1 0 0 0 0 45 37 1 0 0 0 0 46 42 1 0 0 0 0 47 55 1 0 0 0 0 41 48 1 1 0 0 0 43 49 1 1 0 0 0 26 50 1 1 0 0 0 51 50 1 0 0 0 0 52 25 1 0 0 0 0 23 53 1 1 0 0 0 54 29 1 0 0 0 0 55 63 1 0 0 0 0 56 41 1 0 0 0 0 57 43 1 0 0 0 0 58 46 1 0 0 0 0 59 45 2 0 0 0 0 60 45 1 0 0 0 0 61 46 2 0 0 0 0 62 53 1 0 0 0 0 63 62 1 0 0 0 0 64 52 2 0 0 0 0 65 64 1 0 0 0 0 66 61 1 0 0 0 0 67 58 2 0 0 0 0 68 59 1 0 0 0 0 69 60 2 0 0 0 0 70 69 1 0 0 0 0 71 66 2 0 0 0 0 2 72 1 6 0 0 0 29 20 1 0 0 0 0 14 7 1 0 0 0 0 54 65 2 0 0 0 0 68 70 2 0 0 0 0 71 67 1 0 0 0 0 74 77 1 0 0 0 0 75 79 1 0 0 0 0 76 78 2 0 0 0 0 77 75 2 0 0 0 0 78 73 1 0 0 0 0 79 76 1 0 0 0 0 80 73 2 0 0 0 0 81 86 1 0 0 0 0 82 73 1 0 0 0 0 83 74 1 0 0 0 0 84 75 1 0 0 0 0 85 87 1 0 0 0 0 86 84 1 0 0 0 0 87 80 1 0 0 0 0 88 82 2 0 0 0 0 89 83 2 0 0 0 0 90 78 1 0 0 0 0 91 77 1 0 0 0 0 92 83 1 0 0 0 0 93 82 1 0 0 0 0 94 85 2 0 0 0 0 95 84 2 0 0 0 0 96 86 2 0 0 0 0 97 87 2 0 0 0 0 98 95 1 0 0 0 0 99100 2 0 0 0 0 100 97 1 0 0 0 0 101 98 2 0 0 0 0 85 76 1 0 0 0 0 94 99 1 0 0 0 0 81 74 2 0 0 0 0 101 96 1 0 0 0 0 M END > DBSALT002951 > drugbank > OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O.[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O > InChI=1S/C49H66N10O10S2.C23H16O6/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+;/m1./s1 > KFWJVABDRRDUHY-XJQYZYIXSA-N > C72H82N10O16S2 > 1407.62 > 1406.535168948 > 12 > 182 > 2.005936028633625 > 107.65312334480934 > 0 > 13 > 0 > 0 > (4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid > 0.42 > -1.4112649113972529 > -4.92 > 1 > 2 > 9 > 2 > 11.802606911063746 > 11.401008168102589 > 10.173664169156496 > 332.22 > 269.76959999999997 > 21 > 0 > 1.22e-02 g/l > octreotide; pamoic acid > 0 > DBSALT002951 > Octreotide pamoate > DB00104 > Octreotide > 135467-16-2 > MWH8YQ1AIO $$$$