Mrv1902 02211921392D 76 79 0 0 0 0 999 V2000 5.8526 1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4402 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 0.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 0.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -0.5249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0174 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 -1.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 -0.5345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 1.5299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3014 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 1.9353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 3.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -2.1989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3110 -1.7986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7074 -3.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 1.9353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9479 -2.2038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 0.2998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7054 -1.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 3.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -3.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 2.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.5299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1739 2.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1561 3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -4.2591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0822 -2.1989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 -1.7841 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4146 -2.2906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7411 -0.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 -0.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 0.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 0.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 0.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -3.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3014 0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7054 -1.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -2.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -0.9303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4097 -3.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 -4.6643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1383 -1.8999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7005 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 1.9498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -5.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 -4.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 -4.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 4.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 4.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 1.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 -4.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 -4.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0202 1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 1.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9767 -3.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 1.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 5.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 5.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -4.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0202 2.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 3.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -4.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 -0.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 22 1 0 0 0 0 10 20 1 0 0 0 0 11 9 1 0 0 0 0 12 27 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 15 10 1 0 0 0 0 16 28 1 0 0 0 0 17 8 1 0 0 0 0 18 44 1 0 0 0 0 17 19 1 6 0 0 0 20 14 1 0 0 0 0 18 21 1 6 0 0 0 22 15 1 0 0 0 0 23 21 1 0 0 0 0 24 26 1 0 0 0 0 25 19 1 0 0 0 0 26 16 2 0 0 0 0 27 13 1 0 0 0 0 20 28 1 6 0 0 0 29 16 1 0 0 0 0 30 25 1 0 0 0 0 31 43 1 0 0 0 0 32 31 1 0 0 0 0 33 29 2 0 0 0 0 34 23 1 0 0 0 0 35 7 2 0 0 0 0 36 11 2 0 0 0 0 37 13 2 0 0 0 0 38 14 2 0 0 0 0 39 15 2 0 0 0 0 40 19 2 0 0 0 0 22 41 1 1 0 0 0 42 23 2 0 0 0 0 43 17 1 0 0 0 0 44 32 1 0 0 0 0 45 6 1 0 0 0 0 34 46 1 1 0 0 0 47 30 1 0 0 0 0 48 34 1 0 0 0 0 49 41 1 0 0 0 0 50 46 1 0 0 0 0 51 59 1 0 0 0 0 45 52 1 1 0 0 0 47 53 1 1 0 0 0 30 54 1 1 0 0 0 55 54 1 0 0 0 0 56 29 1 0 0 0 0 27 57 1 1 0 0 0 58 33 1 0 0 0 0 59 67 1 0 0 0 0 60 45 1 0 0 0 0 61 47 1 0 0 0 0 62 50 1 0 0 0 0 63 49 2 0 0 0 0 64 49 1 0 0 0 0 65 50 2 0 0 0 0 66 57 1 0 0 0 0 67 66 1 0 0 0 0 68 56 2 0 0 0 0 69 68 1 0 0 0 0 70 65 1 0 0 0 0 71 62 2 0 0 0 0 72 63 1 0 0 0 0 73 64 2 0 0 0 0 74 73 1 0 0 0 0 75 70 2 0 0 0 0 6 76 1 6 0 0 0 33 24 1 0 0 0 0 18 11 1 0 0 0 0 58 69 2 0 0 0 0 72 74 2 0 0 0 0 75 71 1 0 0 0 0 M END > DBSALT000130 > drugbank > CC(O)=O.[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.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+;/m1./s1 > XQEJFZYLWPSJOV-XJQYZYIXSA-N > C51H70N10O12S2 > 1079.3 > 1078.461610082 > 12 > 145 > 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; acetic acid > 0.42 > -1.4112649113972529 > -4.92 > 1 > 5 > 2 > 11.802606911063746 > 11.401008168102589 > 10.173664169156496 > 332.22 > 269.76959999999997 > 17 > 0 > 1.22e-02 g/l > sandostatin lar > 0 > DBSALT000130 > Octreotide acetate > DB00104 > Octreotide > 79517-01-4 > 75R0U2568I $$$$