Mrv1572004221606312D 77 79 0 0 1 0 999 V2000 -4.2324 -12.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -17.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 -11.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7031 -9.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6193 -12.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 -16.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -6.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 -10.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -6.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -9.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -14.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 -14.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 -15.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -14.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 -12.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -6.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -10.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -12.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -12.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 -7.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -5.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -10.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 -11.6362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0900 -8.9603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8785 -13.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -15.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -6.8385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4369 -12.4010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2946 -8.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5538 -9.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5114 -8.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8530 -7.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -4.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 -13.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -11.0842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3054 -9.2153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5114 -6.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -8.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 -12.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -8.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -10.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 -8.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 -9.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -6.8385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -7.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -3.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -5.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -13.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -7.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 -8.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 -9.4281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -11.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 -10.0223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -9.3859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 -8.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -6.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -3.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 -14.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -6.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 -8.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 -12.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -7.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 -9.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 -7.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -8.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -16.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 -11.5519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -10.7449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 -12.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 -9.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -6.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -11.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -7.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -9.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 -8.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -10.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 -8.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 13 11 1 0 0 0 0 14 12 2 0 0 0 0 16 7 1 0 0 0 0 17 8 1 0 0 0 0 18 15 1 0 0 0 0 23 3 1 6 0 0 0 23 5 1 0 0 0 0 24 4 1 0 0 0 0 25 11 2 0 0 0 0 25 12 1 0 0 0 0 25 19 1 0 0 0 0 26 13 2 0 0 0 0 26 14 1 0 0 0 0 27 9 1 0 0 0 0 28 19 1 1 0 0 0 29 20 1 1 0 0 0 30 22 1 0 0 0 0 31 10 1 0 0 0 0 32 20 1 0 0 0 0 33 21 1 0 0 0 0 34 15 1 0 0 0 0 35 23 1 1 0 0 0 36 24 1 1 0 0 0 37 27 1 0 0 0 0 38 29 1 0 0 0 0 39 28 1 0 0 0 0 31 40 1 6 0 0 0 41 35 1 0 0 0 0 42 36 1 0 0 0 0 30 43 1 6 0 0 0 44 16 1 0 0 0 0 45 32 2 0 0 0 0 46 33 2 0 0 0 0 47 21 1 4 0 0 0 47 37 2 0 0 0 0 48 28 1 0 0 0 0 48 34 2 0 0 0 0 27 49 1 1 0 0 0 49 40 2 0 0 0 0 50 29 1 0 0 0 0 50 42 2 0 0 0 0 51 30 1 0 0 0 0 51 38 2 0 0 0 0 52 35 1 0 0 0 0 52 39 2 0 0 0 0 53 36 1 0 0 0 0 53 41 2 0 0 0 0 54 17 1 0 0 0 0 54 31 1 0 0 0 0 54 43 1 0 0 0 0 24 55 1 6 0 0 0 56 32 1 0 0 0 0 57 33 1 0 0 0 0 34 58 1 4 0 0 0 59 37 1 0 0 0 0 38 60 1 4 0 0 0 39 61 1 4 0 0 0 40 62 1 4 0 0 0 41 63 1 4 0 0 0 42 64 1 4 0 0 0 65 43 2 0 0 0 0 66 6 1 0 0 0 0 66 26 1 0 0 0 0 67 18 1 0 0 0 0 68 22 1 0 0 0 0 68 67 1 0 0 0 0 23 69 1 1 0 0 0 24 70 1 6 0 0 0 27 71 1 1 0 0 0 28 72 1 1 0 0 0 29 73 1 6 0 0 0 30 74 1 1 0 0 0 31 75 1 1 0 0 0 35 76 1 6 0 0 0 36 77 1 6 0 0 0 M END > CHEM020206 > chemdb > [H][C@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC2=CC=C(OCC)C=C2)N=C(O)CCSSC[C@]([H])(N=C(O)[C@]([H])(CC(O)=N)N=C1O)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCN)C(O)=NCC(O)=N)[C@@]([H])(C)CC > InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 > VWXRQYYUEIYXCZ-OBIMUBPZSA-N > C43H67N11O12S2 > 994.19 > 993.441208989 > 22 > 135 > 102.61723360020898 > 0 > 13 > 0 > 0 > (2S)-5-amino-2-({[(2S)-1-[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentahydroxy-7-[(C-hydroxycarbonimidoyl)methyl]-10-[(1R)-1-hydroxyethyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]pentanimidic acid > 1.28 > 0.19074487535830228 > -4.18 > 1 > 3 > 1 > 3.267366359821641 > 2.776592248569578 > 10.205223865283406 > 392.0800000000001 > 276.14880000000005 > 18 > 0 > 6.52e-02 g/l > atosiban > 0 > Atosiban > 90779-69-4 $$$$