Mrv1652302241718332D 98 94 0 0 1 0 999 V2000 0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5344 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7060 -0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0929 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3082 -0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1367 -0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7498 0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6952 -1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9105 -1.1849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0821 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8667 -2.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4690 -2.5439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6843 -2.2890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5128 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1259 -0.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 -1.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5567 -0.4201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7720 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1590 -0.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 0.6418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8159 0.8968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6444 1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2575 2.2558 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0421 2.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6552 2.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4398 2.2979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6113 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9982 0.9389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3959 1.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5675 0.4290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3521 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9652 0.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5236 -0.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1806 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0090 1.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2244 2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0529 2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6660 3.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4506 3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6221 2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4945 4.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6113 3.1049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9982 3.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1698 4.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2136 3.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 3.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8159 3.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6444 2.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2028 4.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 3.9962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8051 4.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9766 5.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0205 4.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4074 4.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2028 0.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3743 -0.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1632 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3382 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0833 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7507 0.1147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7507 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4652 -1.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0363 -1.1228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0363 -1.9478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3218 -2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3218 -3.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 -3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 -4.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 -4.8353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7507 -2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4652 -1.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7507 -3.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4652 -3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4652 -4.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7507 -4.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1797 -4.8353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9436 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1151 -1.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8997 -2.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5020 -2.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0712 -2.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2428 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6297 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8451 -3.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8012 -5.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -6.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 -6.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -8.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 16 40 1 0 0 0 0 37 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 42 47 1 0 0 0 0 45 48 1 0 0 0 0 33 49 1 6 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 28 62 1 6 0 0 0 62 63 2 0 0 0 0 62 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 64 68 1 0 0 0 0 68 69 1 6 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 72 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 24 85 1 6 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 20 89 1 1 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 91 93 1 0 0 0 0 M END > DBSALT002332 > drugbank > O.O.O.O.O.CC(O)=O.CC(O)=O.NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O > InChI=1S/C52H74N16O15S2.2C2H4O2.5H2O/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37;2*1-2(3)4;;;;;/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80);2*1H3,(H,3,4);5*1H2/t31-,32-,33-,34-,35-,36-,37-,38-;;;;;;;/m0......./s1 > MLECZWUGJYWVAV-NSECCGHPSA-N > C56H92N16O24S2 > 1437.56 > 1436.591180254 > 17 > 190 > 121.49092762729455 > 0 > 16 > 0 > 0 > (2S)-6-amino-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-{2-[2-(2-aminoacetamido)acetamido]acetamido}-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide bis(acetic acid) pentahydrate > -1.62 > -10.092697149141001 > -3.87 > 1 > 4 > 2 > 11.385296348271687 > 9.428936166184936 > 10.255705469539802 > 512.8499999999998 > 305.18290000000025 > 25 > 0 > 1.67e-01 g/l > bis(acetic acid) terlipressin pentahydrate > 0 > DBSALT002332 > Terlipressin acetate > DB02638 > Terlipressin > 4U092XZF0K $$$$