Mrv1909 11171900272D 110113 0 0 1 0 999 V2000 12.6080 -0.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1955 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6080 -1.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3707 -0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7244 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0168 0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0168 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7244 2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7244 -0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0168 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3091 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3091 -0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3091 -2.0094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3091 -2.8585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0168 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8941 -2.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6016 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1161 -1.5850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4792 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4792 -2.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1161 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4792 -0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 -1.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4792 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 -0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 -2.0094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9934 -2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -2.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -4.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -4.4857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -4.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -1.5850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2342 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -2.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 -1.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -2.0094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8193 -2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -2.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6016 -0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 0.8202 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -4.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -4.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -4.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 -4.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -1.5850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0813 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 -2.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -1.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -2.0094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4961 -2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 -2.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 -1.5850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3260 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -2.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0335 -1.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9628 -3.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 -0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 0.8202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 2.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 2.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0335 0.8202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0335 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 2.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7411 2.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 -2.0801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2457 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3074 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -3.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -4.1318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0854 -4.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 -4.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7927 -4.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0854 -5.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -4.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 -2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6016 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6016 -4.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8941 -2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5954 2.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1829 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5954 0.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3581 1.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 7 5 2 0 0 0 0 11 5 1 0 0 0 0 6 5 1 0 0 0 0 8 6 2 0 0 0 0 13 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 10 9 2 0 0 0 0 12 11 2 0 0 0 0 17 12 1 0 0 0 0 14 12 1 0 0 0 0 14 13 2 0 0 0 0 17 15 1 0 0 0 0 19 15 1 0 0 0 0 15 16 1 6 0 0 0 104 16 1 0 0 0 0 19 18 1 0 0 0 0 20 18 1 0 0 0 0 50 19 2 0 0 0 0 20 23 1 6 0 0 0 21 20 1 0 0 0 0 25 21 1 0 0 0 0 22 21 2 0 0 0 0 24 23 1 0 0 0 0 27 24 2 0 0 0 0 26 24 1 0 0 0 0 31 25 1 0 0 0 0 29 26 2 0 0 0 0 28 27 1 0 0 0 0 30 28 2 0 0 0 0 30 29 1 0 0 0 0 51 30 1 0 0 0 0 33 31 1 0 0 0 0 31 32 1 1 0 0 0 35 32 1 0 0 0 0 34 33 1 0 0 0 0 52 33 2 0 0 0 0 41 34 1 0 0 0 0 37 35 2 0 0 0 0 36 35 1 0 0 0 0 39 36 2 0 0 0 0 38 37 1 0 0 0 0 40 38 2 0 0 0 0 40 39 1 0 0 0 0 42 41 1 0 0 0 0 41 53 1 1 0 0 0 44 42 1 0 0 0 0 43 42 2 0 0 0 0 45 44 1 0 0 0 0 47 45 1 0 0 0 0 45 46 1 6 0 0 0 49 46 1 0 0 0 0 48 47 1 0 0 0 0 55 47 2 0 0 0 0 62 48 1 0 0 0 0 60 49 2 0 0 0 0 58 49 1 0 0 0 0 54 53 1 0 0 0 0 58 56 2 0 0 0 0 57 56 1 0 0 0 0 59 57 2 0 0 0 0 61 57 1 0 0 0 0 60 59 1 0 0 0 0 63 62 1 0 0 0 0 62 77 1 6 0 0 0 65 63 1 0 0 0 0 64 63 2 0 0 0 0 66 65 1 0 0 0 0 68 66 1 0 0 0 0 66 67 1 6 0 0 0 76 67 1 0 0 0 0 69 68 1 0 0 0 0 84 68 2 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 70 85 1 1 0 0 0 73 71 1 0 0 0 0 72 71 2 0 0 0 0 92 73 1 0 0 0 0 93 73 1 0 0 0 0 75 74 2 0 0 0 0 92 75 1 1 0 0 0 96 75 1 0 0 0 0 102 76 1 0 0 0 0 76103 1 0 0 0 0 78 77 1 0 0 0 0 79 78 1 0 0 0 0 80 79 1 0 0 0 0 81 80 1 0 0 0 0 82 81 2 0 0 0 0 83 81 1 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 88 87 1 0 0 0 0 89 88 1 0 0 0 0 90 89 2 0 0 0 0 91 89 1 0 0 0 0 94 92 1 0 0 0 0 95 93 1 0 0 0 0 95 94 1 0 0 0 0 97 96 1 0 0 0 0 98 97 1 0 0 0 0 97 99 1 1 0 0 0 100 98 2 0 0 0 0 101 98 1 0 0 0 0 105104 2 0 0 0 0 106104 1 0 0 0 0 108107 1 0 0 0 0 109108 2 0 0 0 0 110108 1 0 0 0 0 M END > DBSALT000021 > drugbank > CC(O)=O.CC(O)=O.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/C70H92ClN17O14.2C2H4O2/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;2*1-2(3)4/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);2*1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;;/m1../s1 > DTPVYWHLQLAXFT-SMCUOGPFSA-N > C74H100ClN17O18 > 1551.17 > 1549.7120771 > 18 > 210 > 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; bis(acetic acid) > 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 > DBSALT000021 > Cetrorelix acetate > DB00050 > Cetrorelix > 130143-01-0 > W9Y8L7GP4C $$$$