Mrv1909 09212121322D 182185 0 0 1 0 999 V2000 1.6215 2.7926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 2.4501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1439 3.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4676 1.1710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 3.8014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3502 7.8550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0711 7.1706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0068 -3.7655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3230 -1.0448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 3.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7015 6.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 4.6662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 4.9905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6660 6.1795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4947 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7557 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7557 -0.1801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0714 6.9902 0.0000 N 0 0 0 0 0 0 0 0 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0 0 1 0 0 0 0 0 0 0 0 0 14.3771 -2.3062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7832 1.5312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 3.8554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7642 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7735 9.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3044 -2.8285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.2144 9.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 4.6662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9993 5.7471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -22.8629 9.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4037 8.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 2.4501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6289 -2.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.3223 10.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.7732 9.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.0991 10.6650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3310 -3.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5940 4.9364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9449 3.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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-1.6215 2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 2.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6568 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8629 8.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.4037 8.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1060 -5.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0533 4.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3310 -2.9007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7100 -2.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5117 9.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0525 8.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 1.5312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9185 0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.9711 10.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9712 -0.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.4579 10.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.4654 10.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7205 2.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2604 3.8014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7915 -5.7653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4041 -8.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8908 2.5764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.0547 9.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5382 -4.4140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2066 4.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5940 2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 2.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3685 6.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6204 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8912 3.3331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 3.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 2.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8359 6.1795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6289 -9.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.4214 7.1524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.1067 4.8283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5940 2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 0.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2966 1.6935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8913 -0.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8368 5.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6204 -4.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6655 7.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7018 5.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1341 -2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5938 4.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2416 -4.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1782 9.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7549 8.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4040 7.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2066 3.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5125 -4.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3503 4.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.8087 7.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1067 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1332 6.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4395 -8.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8912 2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1429 -3.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6477 4.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5117 -5.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1782 8.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4040 6.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6468 7.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2954 7.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8451 -6.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4582 5.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.8087 8.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4228 4.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2155 3.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8080 0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 4.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6466 7.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 2.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 3.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 25 3 1 0 0 0 0 4 17 1 0 0 0 0 27 5 1 0 0 0 0 6 1 1 0 0 0 0 26 7 1 0 0 0 0 8 12 1 0 0 0 0 39 9 1 0 0 0 0 10 33 1 0 0 0 0 11 3 1 0 0 0 0 12 26 1 0 0 0 0 44 13 1 0 0 0 0 14 28 1 0 0 0 0 49 15 1 0 0 0 0 50 16 1 0 0 0 0 17 41 1 0 0 0 0 18 38 1 0 0 0 0 19 14 1 0 0 0 0 20 18 1 0 0 0 0 60 21 1 0 0 0 0 22 29 1 0 0 0 0 64 23 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26102 1 0 0 0 0 27 11 1 0 0 0 0 28 4 1 0 0 0 0 29 58 1 0 0 0 0 30 13 1 0 0 0 0 31 21 1 0 0 0 0 32 7 1 0 0 0 0 33 65 1 0 0 0 0 34 15 1 0 0 0 0 35 9 1 0 0 0 0 36 16 1 0 0 0 0 37 23 1 0 0 0 0 38 8 1 0 0 0 0 39108 1 0 0 0 0 40 2 1 0 0 0 0 41 43 1 0 0 0 0 42 10 1 0 0 0 0 43 66 1 0 0 0 0 44 24 1 0 0 0 0 45 42 1 0 0 0 0 46 69 1 0 0 0 0 71 47 1 0 0 0 0 48 67 1 0 0 0 0 49 30 1 0 0 0 0 50 31 1 0 0 0 0 51 72 1 0 0 0 0 52 73 1 0 0 0 0 53 40 1 0 0 0 0 54111 1 0 0 0 0 55 51 1 0 0 0 0 56 52 1 0 0 0 0 44 57 1 6 0 0 0 58120 1 0 0 0 0 39 59 1 6 0 0 0 60 34 1 0 0 0 0 61122 1 0 0 0 0 62123 1 0 0 0 0 63 36 1 0 0 0 0 64 32 1 0 0 0 0 65 19 1 0 0 0 0 66113 1 0 0 0 0 67112 1 0 0 0 0 68 47 1 0 0 0 0 69114 1 0 0 0 0 70 37 1 0 0 0 0 71 35 1 0 0 0 0 72 22 1 0 0 0 0 73 48 1 0 0 0 0 74 57 1 0 0 0 0 75103 1 0 0 0 0 76105 1 0 0 0 0 77104 1 0 0 0 0 78 76 1 0 0 0 0 79 75 1 0 0 0 0 80 77 1 0 0 0 0 81 61 2 0 0 0 0 82 62 2 0 0 0 0 83 6 2 0 0 0 0 84 12 2 0 0 0 0 85 14 2 0 0 0 0 86 11 2 0 0 0 0 87 17 2 0 0 0 0 88 18 2 0 0 0 0 89 29 2 0 0 0 0 90 31 2 0 0 0 0 91 30 2 0 0 0 0 92 24 2 0 0 0 0 93 33 2 0 0 0 0 94 35 2 0 0 0 0 95 37 2 0 0 0 0 96 36 2 0 0 0 0 97 34 2 0 0 0 0 98 32 2 0 0 0 0 49 99 1 6 0 0 0 100 40 2 0 0 0 0 101 45 2 0 0 0 0 102 78 1 0 0 0 0 103 27 1 0 0 0 0 104 25 1 0 0 0 0 105 28 1 0 0 0 0 106 51 2 0 0 0 0 107 52 2 0 0 0 0 108 79 1 0 0 0 0 50109 1 6 0 0 0 110 59 2 0 0 0 0 111 68 1 0 0 0 0 112 55 1 0 0 0 0 113 53 1 0 0 0 0 114 56 1 0 0 0 0 115 2 1 0 0 0 0 116 66 2 0 0 0 0 117 67 2 0 0 0 0 118 68 2 0 0 0 0 119 69 2 0 0 0 0 120 80 1 0 0 0 0 121 74 2 0 0 0 0 122159 1 0 0 0 0 123158 1 0 0 0 0 124 62 1 0 0 0 0 125 61 1 0 0 0 0 58126 1 1 0 0 0 127 59 1 0 0 0 0 128 99 1 0 0 0 0 60129 1 6 0 0 0 130142 2 0 0 0 0 131 74 1 0 0 0 0 38132 1 6 0 0 0 41133 1 6 0 0 0 42134 1 6 0 0 0 135157 1 0 0 0 0 136128 1 0 0 0 0 137128 2 0 0 0 0 138162 1 0 0 0 0 139163 1 0 0 0 0 140160 1 0 0 0 0 141161 1 0 0 0 0 142137 1 0 0 0 0 143136 2 0 0 0 0 115144 1 6 0 0 0 145130 1 0 0 0 0 146133 1 0 0 0 0 147132 1 0 0 0 0 148134 1 0 0 0 0 64149 1 6 0 0 0 63150 1 6 0 0 0 65151 1 6 0 0 0 152109 1 0 0 0 0 71153 1 6 0 0 0 72154 1 6 0 0 0 73155 1 6 0 0 0 70156 1 6 0 0 0 157129 1 0 0 0 0 158166 1 0 0 0 0 159167 1 0 0 0 0 160175 1 0 0 0 0 161174 1 0 0 0 0 162172 1 0 0 0 0 163173 1 0 0 0 0 164115 1 0 0 0 0 165135 1 0 0 0 0 166151 1 0 0 0 0 167150 1 0 0 0 0 168153 1 0 0 0 0 169154 1 0 0 0 0 170149 1 0 0 0 0 171155 1 0 0 0 0 172171 1 0 0 0 0 173168 1 0 0 0 0 174170 1 0 0 0 0 175169 1 0 0 0 0 176152 1 0 0 0 0 177152 1 0 0 0 0 143130 1 0 0 0 0 54 45 1 0 0 0 0 63 20 1 0 0 0 0 70 46 1 0 0 0 0 28178 1 1 0 0 0 27179 1 1 0 0 0 26180 1 1 0 0 0 25181 1 1 0 0 0 2182 1 1 0 0 0 M END > DB06283 > drugbank > [H][C@]12CSSC[C@]3([H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N2 > InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1 > BPKIMPVREBSLAJ-QTBYCLKRSA-N > C102H172N36O32S7 > 2639.14 > 2637.09833574 > 43 > 349 > 7.134135194287322 > 265.03061454166607 > 0 > 42 > 0 > 0 > 2-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-16-carbamoyl-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosaazatricyclo[40.37.4.2^{21,68}]pentaoctacontan-24-yl]acetic acid > -1.95 > -22.661316601984872 > -3.05 > 1 > 6 > 4 > 6 > 3.405944303819861 > 12.182848520097881 > 1133.8400000000006 > 671.204700000001 > 38 > 0 > 2.36e+00 g/l > [(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-16-carbamoyl-71-[(1R)-1-hydroxyethyl]-7,39,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-33-(2-methylpropyl)-30-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosaazatricyclo[40.37.4.2^{21,68}]pentaoctacontan-24-yl]acetic acid > 0 > DB06283 > approved > Ziconotide > Ziconotida; Ziconotide > Prialt > Ziconotide acetate $$$$