Mrv1652306231722482D 68 70 0 0 1 0 999 V2000 -4.5990 6.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 7.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 7.4642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2822 8.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 6.8512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7301 7.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 8.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 7.8073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 7.1942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6261 6.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 6.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 5.7965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 5.0119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7770 4.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 4.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 3.6142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 3.0011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7348 2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 2.0449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 2.6580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 2.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 3.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 4.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 4.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 5.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0470 5.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 5.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7921 6.6796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3019 5.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 4.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 3.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2598 2.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0668 2.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 3.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3638 4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 1.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 3.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 3.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 2.5595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 2.6457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1121 3.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 4.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 3.3602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 4.0747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9371 4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 5.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 5.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 6.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 4.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 3.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 4.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 5.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6496 5.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 6.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 5.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 5.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 6.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 6.1395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 7.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 8.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 8.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 8.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 9.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 5 3 1 6 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 5 29 1 0 0 0 0 26 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 17 38 1 6 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 40 44 1 0 0 0 0 44 45 1 6 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 48 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 13 60 1 6 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 9 64 1 1 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 M END > DB13798 > drugbank > CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O > InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1 > GTYWGUNQAMYZPF-QPLNMOKZSA-N > C43H65N11O12S2 > 992.18 > 991.425558925 > 12 > 133 > 100.80836215684317 > 0 > 11 > 0 > 0 > (2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S)-13-[(2S)-butan-2-yl]-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)-4-methylpentanamide > 0.03 > -3.808537133333335 > -4.37 > 1 > 3 > 0 > 11.391046136763638 > 9.497634416594368 > -5.958331586649419 > 373.50999999999993 > 249.00530000000015 > 17 > 0 > 4.27e-02 g/l > (2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S)-13-[(2S)-butan-2-yl]-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)-4-methylpentanamide > 0 > DB13798 > experimental > Demoxytocin > Demoxytocin $$$$