Mrv1652301121721422D 79 81 0 0 1 0 999 V2000 -2.4145 -0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.8741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5242 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -0.0945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3343 0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 0.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 0.9968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4145 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 2.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0975 3.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 3.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 1.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 0.0614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 -0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 -1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 -1.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 -0.1784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2121 0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 1.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 -0.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6300 0.4961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3900 0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0480 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8080 0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4660 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3639 1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6039 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9459 1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1859 1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 0.0614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -1.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -0.4064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6362 0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 2.8678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 -1.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -0.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -1.4977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9864 -2.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 -2.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -2.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0666 -1.3418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3366 -2.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 -1.8096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9569 -2.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 -2.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 -2.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1172 -2.7450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 -3.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 -3.2128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3873 -4.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 -1.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0371 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 -0.0945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5772 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8472 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 0.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 1.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2269 0.5291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5907 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1782 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5907 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3532 -0.0000 0.0000 O 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 1 0 0 0 3 5 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 8 1 6 0 0 0 9 10 1 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 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 16 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 18 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 26 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 5 37 1 1 0 0 0 37 38 1 0 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 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 40 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 53 55 1 0 0 0 0 52 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 59 67 1 1 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 70 75 1 1 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 M END > DBSALT002093 > drugbank > CC(O)=O.CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O > InChI=1S/C50H71N13O12.C2H4O2/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66;1-2(3)4/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55);1H3,(H,3,4)/t28-,33-,34-,35-,36-,37-,38-,40-,41-;/m0./s1 > VBTZKFAHKJXHBA-PIONDTTLSA-N > C52H75N13O14 > 1106.249 > 1105.555644147 > 17 > 154 > 107.49272749165269 > 0 > 14 > 0 > 0 > (3S)-3-amino-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid; acetic acid > -0.71 > -4.862360398116854 > -4.75 > 1 > 4 > 0 > 3.7309441995007733 > 3.129007119210287 > 11.877087805408106 > 406.3399999999999 > 279.5365000000001 > 29 > 0 > 1.87e-02 g/l > (3S)-3-amino-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid; acetic acid > 0 > DBSALT002093 > Angiotensin II acetate > DB11842 > Angiotensin II > 32044-01-2 > 31L3HS630A $$$$