Mrv0541 02231219362D 69 71 0 0 1 0 999 V2000 15.6636 -11.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1224 -12.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1636 -10.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1814 -10.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8251 -12.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9163 -11.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2959 -10.1224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3927 -11.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9525 -11.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7863 -12.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2643 -13.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3567 -9.9336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7198 -9.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2232 -13.7079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5607 -8.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8426 -9.4653 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.4028 -13.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2787 -14.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4965 -8.4216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9707 -8.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4801 -8.5052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7293 -12.9536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1734 -14.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0170 -14.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1592 -7.5695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2861 -8.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5888 -8.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7005 -12.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1529 -15.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7519 -14.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8924 -6.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0407 -8.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8683 -7.3675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3912 -12.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4424 -5.8080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1545 -6.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7791 -8.7283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0269 -7.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4123 -6.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6869 -7.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7251 -11.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6171 -12.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4681 -5.3070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2033 -5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8788 -5.8212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7497 -6.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0342 -4.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1664 -4.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8683 -4.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9219 -4.6127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4240 -3.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9231 -4.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2438 -4.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6473 -4.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3115 -5.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7341 -3.8083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0299 -3.2861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6059 -4.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5381 -4.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6727 -4.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0266 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3293 -3.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5381 -5.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8255 -4.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8513 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8255 -6.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1241 -4.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1277 -5.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4150 -6.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 6 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 1 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 33 27 1 1 0 0 0 28 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 34 42 2 0 0 0 0 35 43 1 0 0 0 0 35 44 1 1 0 0 0 39 45 1 0 0 0 0 39 46 2 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 45 49 1 0 0 0 0 50 47 1 1 0 0 0 47 51 2 0 0 0 0 48 52 1 0 0 0 0 49 53 1 1 0 0 0 49 54 1 0 0 0 0 50 55 1 0 0 0 0 50 56 1 0 0 0 0 52 57 1 0 0 0 0 52 58 2 0 0 0 0 53 59 1 0 0 0 0 54 60 2 0 0 0 0 56 61 1 0 0 0 0 56 62 1 6 0 0 0 59 63 1 0 0 0 0 59 64 2 0 0 0 0 61 65 1 0 0 0 0 63 66 2 0 0 0 0 64 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 6 9 1 0 0 0 0 54 55 1 0 0 0 0 67 68 2 0 0 0 0 M END > FDB023075 > foodb > CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O > InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31?,35-/m0/s1 > XNOPRXBHLZRZKH-MQYCRUOZSA-N > C43H66N12O12S2 > 1007.187 > 1006.436457016 > 13 > 102.58198767603164 > 0 > 12 > 0 > 0 > (2S)-2-({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide > -0.69 > -4.997378735030211 > -4.26 > 1 > 3 > 1 > 11.388017499546232 > 9.503690934058223 > 7.65365553704242 > 399.5299999999999 > 252.11140000000012 > 17 > 0 > 5.50e-02 g/l > (2S)-2-({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide > 0 > FDB023075 > Oxytocin $$$$