Mrv2304 06262319502D 62 67 0 0 1 0 999 V2000 2.8053 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 1.2368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5858 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 2.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 2.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 3.4191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8475 4.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 3.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 2.9045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 2.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 1.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 1.9484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3303 2.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1373 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 3.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4963 2.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0483 3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8553 3.2731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 4.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 1.1638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4812 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -0.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5431 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 -1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 -2.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 -2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2971 -2.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0116 -2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0116 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2971 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -0.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 -1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 0.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7866 -0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 -1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 0.2806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 1.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 1.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 3.5906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 4.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 4.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 4.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 5.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 6.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 7.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 7.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 7.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 6.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 6.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 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 16 14 1 0 0 0 0 16 17 1 6 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 21 23 2 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 25 1 0 0 0 0 27 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 29 37 1 0 0 0 0 32 37 1 0 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 39 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 41 49 1 1 0 0 0 49 50 1 0 0 0 0 2 50 1 0 0 0 0 50 51 2 0 0 0 0 9 52 1 1 0 0 0 52 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 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 57 62 1 0 0 0 0 M END > DB17938 > drugbank > [H][C@@]12CCCN1C(=O)[C@H](CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@@H](CC1CCCCC1)NC2=O)NC(=O)CCC1=CC=CC=C1 > InChI=1S/C45H62N10O6/c46-45(47)49-24-9-18-34-40(57)48-23-10-19-35(51-39(56)22-21-29-12-3-1-4-13-29)44(61)55-25-11-20-38(55)43(60)54-36(26-30-14-5-2-6-15-30)41(58)53-37(42(59)52-34)27-31-28-50-33-17-8-7-16-32(31)33/h1,3-4,7-8,12-13,16-17,28,30,34-38,50H,2,5-6,9-11,14-15,18-27H2,(H,48,57)(H,51,56)(H,52,59)(H,53,58)(H,54,60)(H4,46,47,49)/t34-,35-,36+,37-,38-/m0/s1 > VATFHFJULBPYLM-CWMFNGMCSA-N > C45H62N10O6 > 839.055 > 838.485379756 > 9 > 123 > 6.98645145967413 > 90.37813128053877 > 0 > 9 > 0 > 0 > N-[(3R,6S,9S,15S,20aS)-9-(3-carbamimidamidopropyl)-3-(cyclohexylmethyl)-6-[(1H-indol-3-yl)methyl]-1,4,7,10,16-pentaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-3-phenylpropanamide > 1.55859177545368 > 1 > 1 > 6 > 1 > 11.409273744003762 > 10.77979047499912 > 11.970448171572167 > 243.49999999999997 > 240.45970000000003 > 12 > 0 > N-[(3R,6S,9S,15S,20aS)-9-(3-carbamimidamidopropyl)-3-(cyclohexylmethyl)-6-(1H-indol-3-ylmethyl)-1,4,7,10,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-3-phenylpropanamide > 0 > DB17938 > investigational > PMX-205 > Cyclic hexapeptide complement c5a antagonist; Hydrocinnamate-(orn-pro-dcha-trp-arg) > PMX-205 acetate $$$$