Mrv1652310201622592D 110116 0 0 1 0 999 V2000 17.6158 -10.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9008 -11.5052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3729 -12.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5599 -11.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 -12.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7138 -11.6454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2418 -11.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9567 -10.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0548 -11.1517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4192 -11.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2357 -11.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3759 -10.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6461 -10.5764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5282 -9.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7621 -9.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1764 -9.2495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0586 -8.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2925 -8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1746 -7.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4086 -7.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5246 -5.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4068 -5.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8764 -6.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9425 -9.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5907 -9.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4729 -8.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3568 -9.3516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.4746 -10.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8264 -10.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9443 -11.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0604 -10.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0050 -8.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7711 -9.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8889 -9.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4193 -8.6371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3014 -7.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5354 -7.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8871 -8.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1211 -7.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0032 -6.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6514 -6.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4175 -6.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2371 -6.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5889 -7.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7068 -7.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8229 -6.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1854 -8.9433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8336 -8.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7157 -7.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5996 -8.7392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.7175 -9.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0693 -10.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1871 -10.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5389 -11.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7729 -11.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6550 -10.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3032 -9.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1246 -11.5971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3586 -11.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7104 -11.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2407 -10.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2479 -8.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0139 -8.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1318 -9.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6621 -8.0247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5443 -7.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7782 -6.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4282 -8.3309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0764 -7.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9586 -7.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8425 -8.1268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9604 -8.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3121 -9.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4300 -10.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7818 -10.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0157 -10.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8979 -9.6578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5461 -9.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4907 -7.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2568 -7.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3746 -8.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9050 -7.4123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7871 -6.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0211 -6.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3729 -6.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6068 -6.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4889 -5.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1371 -5.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9032 -5.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7229 -5.3710 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34.6711 -7.7185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3193 -7.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2014 -6.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0854 -7.5144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.2032 -8.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9693 -8.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6175 -8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3836 -8.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5014 -9.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2675 -9.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3854 -10.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7371 -10.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9711 -10.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8532 -9.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0871 -9.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7336 -7.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6157 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8496 -5.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2639 -5.6772 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 2 0 0 0 0 3 5 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 1 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 9 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 22 24 1 0 0 0 0 16 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 28 33 1 1 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 36 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 53 58 1 0 0 0 0 56 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 51 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 66 69 1 6 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 72 80 1 6 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 85 90 1 0 0 0 0 88 91 1 0 0 0 0 83 92 1 1 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 100105 1 0 0 0 0 105106 2 0 0 0 0 97106 1 0 0 0 0 95107 1 6 0 0 0 107108 1 0 0 0 0 108109 2 0 0 0 0 108110 1 0 0 0 0 M END > DB11906 > drugbank > CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(C)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(C)=O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O > InChI=1S/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/t48-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1 > ZWNUQDJANZGVFO-YHSALVGYSA-N > C80H102ClN15O14 > 1533.24 > 1531.7419207 > 16 > 212 > 161.6677729246159 > 0 > 14 > 0 > 0 > (2S)-N-[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-acetamidophenyl)propanamido]-3-(4-acetamidophenyl)propanamido]-4-methylpentanamide > 3.34 > 1.938374246204855 > -5.68 > 1 > 7 > 1 > 11.733852521314883 > 10.606162286689075 > 11.358130039998551 > 428.6499999999998 > 413.5196000000002 > 40 > 0 > 3.21e-03 g/l > (2S)-N-[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-6-(isopropylamino)-1-oxohexan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-acetamidophenyl)propanamido]-3-(4-acetamidophenyl)propanamido]-4-methylpentanamide > 0 > DB11906 > investigational > Acyline $$$$