Mrv1718004251812422D 70 71 0 0 0 0 999 V2000 0.4531 1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 2.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 1.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 1.8571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5964 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 2.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 3.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 3.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 0.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 1.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 1.4446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7398 1.8571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0255 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 0.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 0.2072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 -0.6177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4543 -1.0301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0255 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -0.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -1.8551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -2.2677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3109 -3.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -1.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 -3.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -1.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -2.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.8551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4531 -2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -0.6177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 0.2072 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -3.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -1.8551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -2.1912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1916 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -3.2523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -3.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -2.6998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3737 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 -2.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 -3.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7712 -2.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3838 -2.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1687 -2.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 -1.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 4.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 4.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -1.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 0.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6059 -0.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 2.4446 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 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 > DBMET02065 > drugbank > [H][C@](NC(=O)[C@@]([H])(NC(=O)[C@@H](CC1=CC=C(OCC)C=C1)NC(=O)CCS)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O > InChI=1S/C43H69N11O12S2/c1-5-23(3)35(52-39(61)28(48-34(58)15-18-67)19-25-11-13-26(14-12-25)66-6-2)41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(22-68)43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57/h11-14,23-24,27-31,35-36,55,67-68H,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 > JEIYHPNLJPFIAR-OBIMUBPZSA-N > C43H69N11O12S2 > 996.21 > 995.456859054 > 13 > 137 > 103.9959588441468 > 0 > 13 > 0 > 0 > (2S)-N-[(2R)-1-[(2S)-2-{[(1S)-4-amino-1-[(carbamoylmethyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2S,3R)-2-[(2S,3S)-2-[(2R)-3-(4-ethoxyphenyl)-2-(3-sulfanylpropanamido)propanamido]-3-methylpentanamido]-3-hydroxybutanamido]butanediamide > 0.39 > -4.8887068699207665 > -5.32 > 0 > 2 > 1 > 10.396555570586317 > 9.893733180801656 > 9.35839365272431 > 365.67 > 252.15550000000007 > 30 > 0 > 4.72e-03 g/l > (2S)-N-[(2R)-1-[(2S)-2-{[(1S)-4-amino-1-(carbamoylmethylcarbamoyl)butyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[(2S,3R)-2-[(2S,3S)-2-[(2R)-3-(4-ethoxyphenyl)-2-(3-sulfanylpropanamido)propanamido]-3-methylpentanamido]-3-hydroxybutanamido]succinamide > 0 > DBMET02065 > Reduced Metabolite (Atosiban) $$$$