Mrv1909 12041923382D 121126 0 0 0 0 999 V2000 -8.4762 3.5537 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 -3.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -5.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -1.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -7.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -0.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 2.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 3.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 1.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 1.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 5.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 0.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 3.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 6.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 7.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -3.9046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 -2.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 -6.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -0.1842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -2.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 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0 0 0 0.8423 3.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 2.3077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5791 1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 4.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 2.7113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4572 2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 3.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 5.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 4.7821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8789 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 4.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 3.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 5.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 6.4493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1767 6.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 6.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 4.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 6.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 5.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 3.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 6.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 7.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 6.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 7.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7567 4.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 7.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 7.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 -0.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7567 3.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 7.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 8.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 6.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 7.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 -2.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -6.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -3.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -7.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -8.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0200 -3.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4762 -2.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7567 -1.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 3.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 3.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 4.9401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0372 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 7.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 99 1 0 0 0 0 2 37 2 0 0 0 0 3 39 2 0 0 0 0 4 43 2 0 0 0 0 5 49 2 0 0 0 0 6 51 2 0 0 0 0 7 59 2 0 0 0 0 8 62 2 0 0 0 0 9 66 1 0 0 0 0 10 70 2 0 0 0 0 11 76 1 0 0 0 0 12 75 2 0 0 0 0 13 77 2 0 0 0 0 14 81 2 0 0 0 0 15 96 2 0 0 0 0 16 33 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 38 17 1 1 0 0 0 17 43 1 0 0 0 0 17105 1 0 0 0 0 18 39 1 0 0 0 0 42 18 1 1 0 0 0 18106 1 0 0 0 0 44 19 1 6 0 0 0 19 51 1 0 0 0 0 19107 1 0 0 0 0 20 45 1 0 0 0 0 20 56 1 0 0 0 0 20108 1 0 0 0 0 50 21 1 6 0 0 0 21 59 1 0 0 0 0 21109 1 0 0 0 0 22 49 1 0 0 0 0 22110 1 0 0 0 0 22111 1 0 0 0 0 55 23 1 1 0 0 0 23 62 1 0 0 0 0 23 65 1 0 0 0 0 24 56 1 0 0 0 0 24112 1 0 0 0 0 24113 1 0 0 0 0 25 56 2 0 0 0 0 25114 1 0 0 0 0 26 61 1 0 0 0 0 26 75 1 0 0 0 0 26115 1 0 0 0 0 64 27 1 6 0 0 0 27 70 1 0 0 0 0 27116 1 0 0 0 0 69 28 1 1 0 0 0 28 77 1 0 0 0 0 28117 1 0 0 0 0 74 29 1 1 0 0 0 29 81 1 0 0 0 0 29118 1 0 0 0 0 30 75 1 0 0 0 0 30119 1 0 0 0 0 30120 1 0 0 0 0 80 31 1 6 0 0 0 31 96 1 0 0 0 0 31121 1 0 0 0 0 32 86 1 0 0 0 0 32 98 2 0 0 0 0 33 34 1 0 0 0 0 33 39 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 45 1 0 0 0 0 42 47 1 0 0 0 0 42 49 1 0 0 0 0 43 44 1 0 0 0 0 44 46 1 0 0 0 0 46 48 1 0 0 0 0 48 52 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 52 57 1 0 0 0 0 53 54 1 0 0 0 0 54 58 1 0 0 0 0 55 59 1 0 0 0 0 55 60 1 0 0 0 0 58 61 1 0 0 0 0 60 63 1 0 0 0 0 62 64 1 0 0 0 0 63 67 2 0 0 0 0 63 68 1 0 0 0 0 64 66 1 0 0 0 0 67 72 1 0 0 0 0 68 73 2 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 79 1 0 0 0 0 72 76 2 0 0 0 0 73 76 1 0 0 0 0 74 77 1 0 0 0 0 74 78 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 79 86 2 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 85 1 0 0 0 0 83 87 2 0 0 0 0 83 88 1 0 0 0 0 84 91 2 0 0 0 0 85 89 2 0 0 0 0 85 90 1 0 0 0 0 87 94 1 0 0 0 0 88 95 2 0 0 0 0 89 92 1 0 0 0 0 90 97 2 0 0 0 0 91 98 1 0 0 0 0 92 93 1 0 0 0 0 92100 2 0 0 0 0 93 97 1 0 0 0 0 93101 2 0 0 0 0 94 99 2 0 0 0 0 95 99 1 0 0 0 0 96102 1 0 0 0 0 100103 1 0 0 0 0 101104 1 0 0 0 0 103104 2 0 0 0 0 M END > DB12581 > drugbank > [H]N=C(N([H])[H])N([H])CCC[C@H](N([H])C(=O)[C@H](CCCC)N([H])C(=O)[C@@H](CCCCN([H])C(=O)N([H])[H])N([H])C(=O)[C@H](CC1=CC=C(O)C=C1)N(C)C(=O)[C@H](CO)N([H])C(=O)[C@@H](CC1=CN=CC=C1)N([H])C(=O)[C@@H](CC1=CC=C(Cl)C=C1)N([H])C(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)N([H])C(C)=O)C(=O)N1CCC[C@H]1C(=O)N([H])[C@H](C)C(=O)N([H])[H] > InChI=1S/C72H96ClN17O14/c1-5-6-17-52(63(96)85-54(19-12-33-79-71(75)76)70(103)90-34-13-20-59(90)67(100)81-42(2)61(74)94)83-62(95)53(18-9-10-32-80-72(77)104)84-68(101)60(39-45-24-29-51(93)30-25-45)89(4)69(102)58(41-91)88-66(99)57(38-47-14-11-31-78-40-47)87-65(98)56(36-44-22-27-50(73)28-23-44)86-64(97)55(82-43(3)92)37-46-21-26-48-15-7-8-16-49(48)35-46/h7-8,11,14-16,21-31,35,40,42,52-60,91,93H,5-6,9-10,12-13,17-20,32-34,36-39,41H2,1-4H3,(H2,74,94)(H,81,100)(H,82,92)(H,83,95)(H,84,101)(H,85,96)(H,86,97)(H,87,98)(H,88,99)(H4,75,76,79)(H3,77,80,104)/t42-,52+,53-,54+,55-,56-,57-,58+,59+,60+/m1/s1 > KATZUZNTRINHDT-HALMFYTRSA-N > C72H96ClN17O14 > 1459.12 > 1457.7011185 > 18 > 200 > 153.87974521107756 > 0 > 16 > 0 > 0 > (2R)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}pentyl]-6-(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-hydroxy-N-methylpropanamido]-3-(4-hydroxyphenyl)propanamido]hexanamide > 1.83 > -0.8718693268223352 > -5.36 > 1 > 6 > 1 > 11.407370179129517 > 9.497851458284712 > 11.86085658261992 > 486.87999999999965 > 393.7089000000001 > 40 > 0 > 6.36e-03 g/l > [(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid > 0 > DB12581 > DB05603 > investigational > Ozarelix > Ozarelix; Ozarélix; Ozarelixum $$$$