Mrv1909 11242016082D 98102 0 0 0 0 999 V2000 2.6335 -3.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 -3.6167 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 3.4389 -2.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 -2.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -2.3349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 -1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 -1.5772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 -0.0575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -0.0575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7961 -2.4834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7961 -3.3084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0841 -3.7168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3720 -3.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 -2.4834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0841 -2.0666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6627 -2.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0918 -1.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5129 -2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0918 -4.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5129 -3.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8086 -4.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2295 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9462 -2.0666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2337 -3.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9460 -2.4792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9460 -3.3042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2339 -3.7126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5219 -3.3042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5219 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4634 -1.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -2.0416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -2.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3374 1.6501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0500 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 1.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.2459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1875 1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -0.0041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7959 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3416 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 2.4668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 2.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 2.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7753 4.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0628 3.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3502 4.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 3.7085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9251 4.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 4.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7876 3.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 4.1293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0669 2.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 2.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 4.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 1.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 1.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 0.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 2.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 0.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1834 0.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -0.8291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2293 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 -3.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -4.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 -2.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1211 -0.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9462 -0.3749 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 49 50 1 0 0 0 0 50 16 1 0 0 0 0 17 25 1 1 0 0 0 2 3 1 0 0 0 0 52 51 1 6 0 0 0 19 26 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 18 27 1 6 0 0 0 54 55 1 0 0 0 0 12 13 1 0 0 0 0 55 56 1 1 0 0 0 26 28 1 0 0 0 0 13 14 1 0 0 0 0 57 58 2 0 0 0 0 25 29 1 0 0 0 0 58 59 1 0 0 0 0 14 15 2 0 0 0 0 59 60 2 0 0 0 0 29 30 1 0 0 0 0 60 61 1 0 0 0 0 15 11 1 0 0 0 0 61 62 2 0 0 0 0 62 57 1 0 0 0 0 29 31 2 0 0 0 0 32 33 1 0 0 0 0 63 64 1 0 0 0 0 3 4 1 0 0 0 0 64 65 1 0 0 0 0 14 16 1 0 0 0 0 66 65 1 6 0 0 0 17 18 1 0 0 0 0 66 67 1 0 0 0 0 1 2 1 0 0 0 0 67 68 1 0 0 0 0 7 8 1 0 0 0 0 68 69 1 0 0 0 0 8 9 1 0 0 0 0 69 70 1 0 0 0 0 32 37 1 0 0 0 0 70 71 1 0 0 0 0 33 34 1 0 0 0 0 64 72 2 0 0 0 0 66 62 1 0 0 0 0 34 35 1 0 0 0 0 70 73 2 0 0 0 0 35 36 1 0 0 0 0 69 74 1 6 0 0 0 36 37 1 0 0 0 0 58 75 1 0 0 0 0 39 40 2 0 0 0 0 59 76 1 0 0 0 0 9 10 2 0 0 0 0 60 77 1 0 0 0 0 77 51 1 0 0 0 0 10 6 1 0 0 0 0 77 78 2 0 0 0 0 11 12 2 0 0 0 0 53 79 2 0 0 0 0 55 43 1 0 0 0 0 17 22 1 0 0 0 0 43 80 1 1 0 0 0 18 19 1 0 0 0 0 44 81 1 6 0 0 0 38 39 1 0 0 0 0 45 82 2 0 0 0 0 40 41 1 0 0 0 0 48 83 2 0 0 0 0 41 42 2 0 0 0 0 47 84 1 0 0 0 0 42 38 1 0 0 0 0 84 85 1 1 0 0 0 19 20 1 0 0 0 0 84 86 1 0 0 0 0 20 21 1 0 0 0 0 52 87 1 0 0 0 0 87 40 1 0 0 0 0 43 44 1 0 0 0 0 87 88 1 6 0 0 0 37 88 1 1 0 0 0 21 22 1 0 0 0 0 35 89 1 6 0 0 0 44 45 1 0 0 0 0 89 90 1 0 0 0 0 4 5 1 0 0 0 0 34 91 1 6 0 0 0 45 46 1 0 0 0 0 33 92 1 1 0 0 0 32 23 1 1 0 0 0 11 9 1 0 0 0 0 21 23 1 6 0 0 0 6 93 1 0 0 0 0 47 46 1 6 0 0 0 93 94 2 0 0 0 0 93 1 1 0 0 0 0 6 7 2 0 0 0 0 5 95 1 0 0 0 0 47 48 1 0 0 0 0 5 96 1 0 0 0 0 22 24 1 1 0 0 0 48 49 1 0 0 0 0 97 98 1 0 0 0 0 M CHG 1 5 1 M END > DBSALT003075 > drugbank > Cl[H].CO[C@H]1O[C@H](O[C@H]([C@H](NC(=O)C2=C(C)C(N)=NC(=N2)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@@H]([C@H](C)O)C(=O)NCCC2=NC(=CS2)C2=NC(=CS2)C(=O)NCCC[S+](C)C)C2=CNC=N2)[C@H](O[C@@H]2O[C@@H](OC)[C@H](O)[C@@H](OC(N)=O)[C@H]2O)[C@H](O)[C@H]1O > InChI=1S/C55H83N17O21S3.ClH/c1-20-31(69-44(72-42(20)58)25(14-29(57)74)64-15-24(56)43(59)80)48(84)71-33(39(26-16-61-19-65-26)89-54-41(35(76)36(77)51(87-5)93-54)90-53-38(79)40(91-55(60)86)37(78)52(88-6)92-53)49(85)66-22(3)34(75)21(2)45(81)70-32(23(4)73)47(83)63-12-10-30-67-28(18-94-30)50-68-27(17-95-50)46(82)62-11-9-13-96(7)8;/h16-19,21-25,32-41,51-54,64,73,75-79H,9-15,56H2,1-8H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,74,80,81,82,83,84,85,86);1H/p+1/t21-,22+,23-,24-,25-,32-,33-,34-,35+,36+,37+,38+,39-,40+,41+,51-,52+,53+,54-;/m0./s1 > BEQASIAARPDOGM-GKQFXSEVSA-O > C55H85ClN17O21S3 > 1452.01 > 1450.4951105 > 28 > 182 > 5.7201901121080665 > 141.71867600909218 > 0 > 18 > 1 > 0 > (3-{[2-(2-{2-[(2S,3S)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2S,3R,4R,5R,6S)-3-{[(2R,3R,4R,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-methoxyoxan-2-yl]oxy}-4,5-dihydroxy-6-methoxyoxan-2-yl]oxy}-3-(1H-imidazol-4-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium hydrochloride > 0.32 > -7.691107211542608 > -4.85 > 1 > 2 > 6 > 2 > 11.904746413502632 > 11.32127686818152 > 7.650810363093446 > 605.0699999999999 > 343.47200000000004 > 36 > 0 > 2.06e-02 g/l > (3-{[2-(2-{2-[(2S,3S)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2S,3R,4R,5R,6S)-3-{[(2R,3R,4R,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-methoxyoxan-2-yl]oxy}-4,5-dihydroxy-6-methoxyoxan-2-yl]oxy}-3-(1H-imidazol-4-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium hydrochloride > 0 > DBSALT003075 > Bleomycin hydrochloride > DB00290 > Bleomycin > 67763-87-5 > 7Z9O46JA4A $$$$