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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 -0.8010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0198 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -1.2135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8748 -0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 -0.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7712 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -1.2135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3738 -0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 0.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 -2.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 0.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 0.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -2.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 0.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 0.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -0.8010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4775 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 0.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 0.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 -2.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -1.2135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6638 -0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3652 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 -0.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8088 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 -2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 0.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 -2.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8661 -2.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1648 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4635 -2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1648 -3.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2113 -1.2135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6238 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5513 -0.7185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8713 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2113 -1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5047 -2.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 1.7564 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 0.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 -3.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -3.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 -1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -3.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9302 -2.4020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3591 -2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0736 -1.9896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6447 -1.9896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6447 -1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3591 -3.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8321 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8321 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 2.4988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2610 2.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2610 3.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9754 2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 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 21 32 1 6 0 0 0 22 33 2 0 0 0 0 24 34 1 1 0 0 0 27 35 1 1 0 0 0 25 36 2 0 0 0 0 28 37 2 0 0 0 0 29 38 1 0 0 0 0 31 39 2 0 0 0 0 31 40 1 0 0 0 0 42 43 1 0 0 0 0 43 41 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 43 48 2 0 0 0 0 42 46 1 6 0 0 0 40 42 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 41 49 1 0 0 0 0 49 54 1 6 0 0 0 50 55 2 0 0 0 0 30 56 1 6 0 0 0 53 57 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 17 58 1 6 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 62 1 0 0 0 0 62 66 1 0 0 0 0 63 66 1 0 0 0 0 53 65 1 0 0 0 0 67 68 2 0 0 0 0 62 67 1 1 0 0 0 69 32 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 69 2 0 0 0 0 72 75 1 0 0 0 0 69 70 1 0 0 0 0 34 76 1 0 0 0 0 2 76 1 0 0 0 0 76 1 2 0 0 0 0 35 77 1 0 0 0 0 56 78 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 79 1 0 0 0 0 78 80 1 0 0 0 0 78 79 2 0 0 0 0 82 84 1 0 0 0 0 54 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 67 88 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 88 1 6 0 0 0 91 92 1 0 0 0 0 93 89 2 0 0 0 0 52 94 1 1 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 M END > DB00106 > drugbank > CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=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/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1 > AIWRTTMUVOZGPW-HSPKUQOVSA-N > C72H95ClN14O14 > 1416.09 > 1414.6840715 > 16 > 196 > 149.3109061992772 > 0 > 13 > 0 > 0 > (2R)-N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]-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-hydroxy-N-methylpropanamido]-3-(4-hydroxyphenyl)propanamido]butanediamide > 2.84 > -0.4628759057641999 > -5.58 > 1 > 6 > 1 > 11.5022950640595 > 9.472195835886179 > 10.661912348587302 > 424.9799999999999 > 373.9098000000001 > 38 > 0 > 3.71e-03 g/l > abarelix > 0 > DB00106 > BTD00051; BIOD00051 > approved; investigational; withdrawn > Abarelix > Abarelix > Plenaxis $$$$