Mrv1909 02052002262D 96103 0 0 0 0 999 V2000 -7.7040 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7040 0.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5047 -1.0694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4184 -0.2489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1720 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7242 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 -1.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9895 -0.2489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2749 0.1635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2749 0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4742 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6673 2.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2547 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8069 1.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 0.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 0.1635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -0.2489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1316 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -1.7639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -2.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 -3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 -3.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -3.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 -2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -1.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.2489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 0.1635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9882 0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 0.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 0.1635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 -0.2489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1551 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 -2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 -2.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 -1.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 -0.2489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 0.1635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2986 0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 2.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 0.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 0.1635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -0.2489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4421 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 -1.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 -0.2489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 0.1635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5855 0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0144 2.6385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0144 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 3.8760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7289 3.8760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9396 -0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7242 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0144 0.1635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7680 -0.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3200 0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9076 1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1006 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9147 -2.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -3.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3265 -1.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4980 -2.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1178 -2.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3116 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6472 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 2.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 3.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 4 3 1 1 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 1 9 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 22 30 1 0 0 0 0 25 30 1 0 0 0 0 7 19 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 0 0 0 0 17 33 1 0 0 0 0 37 38 2 0 0 0 0 39 40 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 42 48 1 0 0 0 0 31 39 1 0 0 0 0 49 50 2 0 0 0 0 51 52 1 0 0 0 0 49 52 1 0 0 0 0 53 54 1 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 58 59 1 0 0 0 0 54 59 2 0 0 0 0 37 51 1 0 0 0 0 60 61 2 0 0 0 0 62 63 1 0 0 0 0 60 63 1 0 0 0 0 63 64 1 6 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 49 62 1 0 0 0 0 68 69 2 0 0 0 0 70 71 1 0 0 0 0 68 71 1 0 0 0 0 71 72 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 60 70 1 0 0 0 0 79 80 2 0 0 0 0 81 82 1 0 0 0 0 82 79 1 1 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 81 85 1 0 0 0 0 68 81 1 0 0 0 0 86 87 2 0 0 0 0 88 89 1 0 0 0 0 86 89 1 0 0 0 0 79 88 1 0 0 0 0 86 90 1 0 0 0 0 6 91 1 0 0 0 0 91 3 1 0 0 0 0 91 92 2 0 0 0 0 52 53 1 6 0 0 0 57 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 58 1 0 0 0 0 M END > DB00666 > drugbank > CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O > InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/t46-,47-,48-,49-,50+,51-,52-,53-,54-/m0/s1 > RWHUEXWOYVBUCI-ITQXDASVSA-N > C66H83N17O13 > 1322.496 > 1321.635625801 > 17 > 179 > 2.1200912575090882 > 135.67492287457537 > 0 > 17 > 0 > 0 > (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(naphthalen-2-yl)propanamido]-4-methylpentanamide > 1.21 > -2.6955841196276653 > -4.90 > 1 > 1 > 8 > 1 > 10.979165283699096 > 9.489206120535199 > 11.918509942804729 > 472.1299999999998 > 357.79550000000023 > 33 > 0 > 1.66e-02 g/l > nafarelin > 0 > DB00666 > APRD01129 > approved > Nafarelin > Nafarelin; Nafarelina; Nafaréline; Nafarelinum > Synarel; Synarel Nas Sol 2mg/ml > Nafarelil; Nasanyl; Synarela; Synrelina > Nafarelin acetate $$$$