Mrv1909 11171900222D 102107 0 0 0 0 999 V2000 -9.9053 2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1977 2.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6126 2.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1977 3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6126 3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9053 3.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9053 1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1977 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4901 2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4901 1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4901 -0.3537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4901 -1.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1977 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0751 -0.3537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7826 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2969 0.0708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6601 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6601 -1.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2969 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6601 1.2735 0.0000 C 0 0 0 0 0 0 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0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -0.3537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7826 0.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 2.4763 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 0.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 1.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 0.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -2.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -2.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 0.0708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9008 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -1.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 0.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 -0.3537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3158 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -0.3537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4384 0.0708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1458 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -1.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8533 0.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7826 -1.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4901 -1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 -1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 2.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 3.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 3.7498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 0.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4384 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8533 2.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8533 3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 3.7498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5609 3.7498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4901 -0.4244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0656 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1270 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9146 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1977 -1.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1977 -2.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9052 -2.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4901 -2.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6126 -2.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9052 -3.7498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7826 -1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7826 -2.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0751 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 7 1 1 0 0 0 0 2 1 1 0 0 0 0 4 2 2 0 0 0 0 9 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 2 0 0 0 0 8 7 2 0 0 0 0 13 8 1 0 0 0 0 10 8 1 0 0 0 0 10 9 2 0 0 0 0 13 11 1 0 0 0 0 15 11 1 0 0 0 0 11 12 1 6 0 0 0 100 12 1 0 0 0 0 15 14 1 0 0 0 0 16 14 1 0 0 0 0 46 15 2 0 0 0 0 16 19 1 6 0 0 0 17 16 1 0 0 0 0 21 17 1 0 0 0 0 18 17 2 0 0 0 0 20 19 1 0 0 0 0 23 20 2 0 0 0 0 22 20 1 0 0 0 0 27 21 1 0 0 0 0 25 22 2 0 0 0 0 24 23 1 0 0 0 0 26 24 2 0 0 0 0 26 25 1 0 0 0 0 47 26 1 0 0 0 0 29 27 1 0 0 0 0 27 28 1 1 0 0 0 31 28 1 0 0 0 0 30 29 1 0 0 0 0 48 29 2 0 0 0 0 37 30 1 0 0 0 0 33 31 2 0 0 0 0 32 31 1 0 0 0 0 35 32 2 0 0 0 0 34 33 1 0 0 0 0 36 34 2 0 0 0 0 36 35 1 0 0 0 0 38 37 1 0 0 0 0 37 49 1 1 0 0 0 40 38 1 0 0 0 0 39 38 2 0 0 0 0 41 40 1 0 0 0 0 43 41 1 0 0 0 0 41 42 1 6 0 0 0 45 42 1 0 0 0 0 44 43 1 0 0 0 0 51 43 2 0 0 0 0 58 44 1 0 0 0 0 56 45 2 0 0 0 0 54 45 1 0 0 0 0 50 49 1 0 0 0 0 54 52 2 0 0 0 0 53 52 1 0 0 0 0 55 53 2 0 0 0 0 57 53 1 0 0 0 0 56 55 1 0 0 0 0 59 58 1 0 0 0 0 58 73 1 6 0 0 0 61 59 1 0 0 0 0 60 59 2 0 0 0 0 62 61 1 0 0 0 0 64 62 1 0 0 0 0 62 63 1 6 0 0 0 72 63 1 0 0 0 0 65 64 1 0 0 0 0 80 64 2 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 66 81 1 1 0 0 0 69 67 1 0 0 0 0 68 67 2 0 0 0 0 88 69 1 0 0 0 0 89 69 1 0 0 0 0 71 70 2 0 0 0 0 88 71 1 1 0 0 0 92 71 1 0 0 0 0 98 72 1 0 0 0 0 72 99 1 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 76 75 1 0 0 0 0 77 76 1 0 0 0 0 78 77 2 0 0 0 0 79 77 1 0 0 0 0 82 81 1 0 0 0 0 83 82 1 0 0 0 0 84 83 1 0 0 0 0 85 84 1 0 0 0 0 86 85 2 0 0 0 0 87 85 1 0 0 0 0 90 88 1 0 0 0 0 91 89 1 0 0 0 0 91 90 1 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 93 95 1 1 0 0 0 96 94 2 0 0 0 0 97 94 1 0 0 0 0 101100 2 0 0 0 0 102100 1 0 0 0 0 M END > DB00050 > drugbank > CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=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=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O > InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1 > SBNPWPIBESPSIF-MHWMIDJBSA-N > C70H92ClN17O14 > 1431.038 > 1429.669818444 > 18 > 194 > 148.93470224282072 > 0 > 17 > 0 > 0 > (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-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-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide > 1.33 > -1.6986263144565514 > -5.31 > 1 > 6 > 1 > 11.35647005267461 > 9.496962652987772 > 11.791732847398277 > 495.66999999999985 > 384.1588000000001 > 38 > 0 > 6.94e-03 g/l > cetrorelix > 0 > DB00050 > BTD00115; APRD00686; BIOD00115 > approved; investigational > Cetrorelix > Cetrorelix; Cetrorelixum > Cetrorelix; Cetrotide > Cetrorelix acetate $$$$