Mrv1652310211600362D 72 74 0 0 1 0 999 V2000 14.3817 12.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5748 12.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3198 11.2522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8719 10.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5129 11.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0649 10.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8186 10.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8099 9.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0030 9.5114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4509 10.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7059 10.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6440 9.9530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0919 10.5661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2850 10.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0300 9.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7329 11.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 10.8361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3739 11.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6289 12.2339 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4358 12.4054 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6908 13.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4977 13.3615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0498 12.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7948 11.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8568 12.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4088 12.3069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2158 12.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4707 13.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7678 11.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6637 13.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1117 13.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3047 13.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7527 14.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0076 14.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8146 15.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3666 14.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2428 14.1461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6710 10.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 9.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 9.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 10.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 10.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 9.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 9.1263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9410 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 7.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 8.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1785 7.6974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7660 6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 6.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 5.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 5.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0035 7.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4160 8.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4160 6.9829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2410 6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6535 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4785 6.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2410 5.5540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8370 9.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 9.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1960 9.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1341 8.3838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7480 8.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3001 8.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0451 7.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5972 6.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4041 6.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3422 5.9314 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 22 37 1 6 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 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 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 48 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 13 63 1 6 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 9 67 1 1 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 M END > DB12495 > drugbank > CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O > InChI=1S/C46H73N13O11S2/c1-5-26(4)38-45(69)54-30(14-9-17-35(48)60)41(65)56-32(21-36(49)61)42(66)57-33(24-72-71-23-28(47)39(63)55-31(43(67)58-38)20-27-12-7-6-8-13-27)46(70)59-19-11-16-34(59)44(68)53-29(15-10-18-51-25(2)3)40(64)52-22-37(50)62/h6-8,12-13,25-26,28-34,38,51H,5,9-11,14-24,47H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,52,64)(H,53,68)(H,54,69)(H,55,63)(H,56,65)(H,57,66)(H,58,67)/t26-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1 > JCVQBJTWWDYUFQ-MRUTUVJXSA-N > C46H73N13O11S2 > 1048.29 > 1047.499392571 > 13 > 145 > 108.02210578260292 > 0 > 12 > 0 > 0 > (2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-16-benzyl-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-10-(3-carbamoylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(propan-2-yl)amino]pentanamide > -0.61 > -4.934955401676698 > -4.62 > 1 > 3 > 2 > 11.823763734254047 > 11.40445503370668 > 10.08295252773403 > 391.3299999999999 > 267.71110000000016 > 21 > 0 > 2.49e-02 g/l > (2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-16-benzyl-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-10-(3-carbamoylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-(isopropylamino)pentanamide > 0 > DB12495 > investigational > Selepressin > Selepressin $$$$