Mrv1718004201811212D 70 72 0 0 0 0 999 V2000 0.4532 1.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 2.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 1.4447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 1.8572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5965 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 3.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 2.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 3.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 3.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 3.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 0.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 1.8572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 1.4447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7399 1.8572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0256 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 0.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 0.2072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -0.6177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4545 -1.0302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0256 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -0.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -1.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -2.2677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3110 -3.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -1.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -4.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -3.0927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -1.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -2.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.8552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4532 -2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -0.6177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 0.2072 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -3.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 -1.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 -2.1913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1916 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -3.2524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -3.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 -2.6999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3738 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 -1.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 -1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -2.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -3.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 -2.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1688 -2.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 -1.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 4.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 3.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 3.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1688 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -1.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 0.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 -0.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 2.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 29 34 1 0 0 0 0 7 8 2 0 0 0 0 35 34 1 0 0 0 0 15 17 1 0 0 0 0 35 36 1 6 0 0 0 4 3 1 0 0 0 0 35 37 1 0 0 0 0 16 18 1 6 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 38 39 1 0 0 0 0 16 19 1 0 0 0 0 39 40 1 0 0 0 0 1 2 2 0 0 0 0 40 41 1 0 0 0 0 17 20 2 0 0 0 0 36 42 2 0 0 0 0 9 10 2 0 0 0 0 36 43 1 0 0 0 0 43 44 1 0 0 0 0 17 21 1 0 0 0 0 4 5 1 0 0 0 0 22 21 1 0 0 0 0 44 45 1 0 0 0 0 45 53 1 0 0 0 0 53 46 1 0 0 0 0 46 43 1 0 0 0 0 10 11 1 0 0 0 0 46 47 1 6 0 0 0 22 23 1 0 0 0 0 47 48 1 0 0 0 0 41 1 1 0 0 0 0 47 49 2 0 0 0 0 22 24 1 0 0 0 0 50 48 1 6 0 0 0 11 12 2 0 0 0 0 50 51 1 0 0 0 0 24 25 2 0 0 0 0 50 52 1 0 0 0 0 12 7 1 0 0 0 0 24 26 1 0 0 0 0 52 54 1 0 0 0 0 4 6 1 6 0 0 0 54 55 1 0 0 0 0 27 26 1 0 0 0 0 51 56 1 0 0 0 0 5 13 2 0 0 0 0 51 57 2 0 0 0 0 27 28 1 1 0 0 0 56 58 1 0 0 0 0 1 3 1 0 0 0 0 58 59 1 0 0 0 0 27 29 1 0 0 0 0 59 60 1 0 0 0 0 5 14 1 0 0 0 0 59 61 2 0 0 0 0 28 30 1 0 0 0 0 10 62 1 0 0 0 0 6 7 1 0 0 0 0 62 63 1 0 0 0 0 30 31 2 0 0 0 0 63 64 1 0 0 0 0 15 14 1 0 0 0 0 19 65 1 0 0 0 0 30 32 1 0 0 0 0 23 66 1 1 0 0 0 23 67 1 0 0 0 0 29 33 2 0 0 0 0 55 68 1 0 0 0 0 22 69 1 6 0 0 0 15 70 1 6 0 0 0 M END > DB09059 > drugbank > [H][C@]1(NC(=O)[C@@]([H])(NC(=O)[C@@H](CC2=CC=C(OCC)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC)[C@@H](C)O > InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 > VWXRQYYUEIYXCZ-OBIMUBPZSA-N > C43H67N11O12S2 > 994.19 > 993.441208989 > 13 > 135 > 101.48646365697732 > 0 > 11 > 0 > 0 > (2S)-5-amino-2-{[(2S)-1-[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)pentanamide > -0.17 > -4.606656255666666 > -4.28 > 1 > 3 > 1 > 11.692123352171171 > 11.276109084848953 > 9.593455727344125 > 365.67 > 250.62370000000007 > 18 > 0 > 5.17e-02 g/l > atosiban > 0 > DB09059 > approved; investigational > Atosiban > Atosiban > Atosiban Sun; Tractocile > Atosiban acetate $$$$