Mrv1909 02032016052D 75 78 0 0 0 0 999 V2000 7.4759 -3.5349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 -3.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -2.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 -3.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -3.1294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -3.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -4.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -3.1287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1976 -3.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -1.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -0.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -3.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 -3.5384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4795 -2.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 -4.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -4.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -1.8158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8098 -1.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -2.2286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -0.5783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -1.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -3.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 -2.2286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0434 -0.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -4.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -3.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -1.8159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 -2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 -3.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 -3.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -1.8159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3313 -4.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 -3.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0470 -3.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 -0.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6167 -0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 0.2429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3309 -0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3324 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 0.6557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0466 0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0461 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7618 0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4759 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7603 -0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4754 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 1.8911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6187 1.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 2.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 3.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 1.4785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 3.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6238 2.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 3.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3385 3.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 4.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0541 4.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 0.2557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 2.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 1.4768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3334 1.8846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 2 1 0 0 0 0 3 2 2 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 8 6 1 0 0 0 0 7 6 2 0 0 0 0 8 10 1 1 0 0 0 8 9 1 0 0 0 0 17 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 14 2 0 0 0 0 19 17 1 6 0 0 0 20 17 2 0 0 0 0 19 18 1 0 0 0 0 21 18 1 0 0 0 0 24 18 1 0 0 0 0 22 19 1 0 0 0 0 23 21 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 25 27 1 1 0 0 0 29 25 1 0 0 0 0 31 27 1 0 0 0 0 29 28 1 0 0 0 0 32 30 1 0 0 0 0 33 30 1 0 0 0 0 33 31 1 0 0 0 0 34 31 2 0 0 0 0 35 32 2 0 0 0 0 36 32 1 0 0 0 0 33 37 1 6 0 0 0 38 37 1 0 0 0 0 40 38 2 0 0 0 0 41 38 1 0 0 0 0 44 39 1 0 0 0 0 42 39 2 0 0 0 0 45 39 1 0 0 0 0 43 41 1 0 0 0 0 41 46 1 6 0 0 0 44 43 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 47 2 0 0 0 0 50 48 1 0 0 0 0 48 51 1 6 0 0 0 52 50 1 0 0 0 0 58 51 1 0 0 0 0 53 52 2 0 0 0 0 54 52 1 0 0 0 0 56 53 1 0 0 0 0 55 54 2 0 0 0 0 57 55 1 0 0 0 0 57 56 2 0 0 0 0 59 58 1 0 0 0 0 60 58 2 0 0 0 0 61 59 1 0 0 0 0 59 63 1 6 0 0 0 62 61 1 0 0 0 0 65 62 2 0 0 0 0 66 62 1 0 0 0 0 68 64 1 0 0 0 0 69 64 1 0 0 0 0 67 64 2 0 0 0 0 67 65 1 0 0 0 0 68 66 2 0 0 0 0 71 70 1 0 0 0 0 70 28 1 0 0 0 0 63 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 71 1 0 0 0 0 74 75 1 1 0 0 0 M END > DBSALT002464 > drugbank > N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O > InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 > KBZOIRJILGZLEJ-LGYYRGKSSA-N > C46H65N15O12S2 > 1084.24 > 1083.437854941 > 16 > 140 > 2.163214256953421 > 105.734449901701 > 0 > 15 > 0 > 0 > (2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-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}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide > -1.58 > -7.180408098525094 > -3.93 > 1 > 2 > 4 > 2 > 11.37374957313609 > 9.503665715070605 > 11.796202641651856 > 461.42999999999984 > 282.886 > 19 > 0 > 1.28e-01 g/l > (2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-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}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide > 0 > DBSALT002464 > Argipressin > DB00067 > Vasopressin > 113-79-1 > Y4907O6MFD $$$$