Canonical SMILES: CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C94H157N31O28S/c1-48(2)72(123-71(134)44-107-78(138)65(42-69(100)132)120-81(141)60(30-21-38-106-94(103)104)116-86(146)63(118-77(137)55(98)45-126)40-53-22-10-8-11-23-53)90(150)110-50(4)76(136)124-73(51(5)129)89(149)108-43-70(133)111-62(33-39-154-7)84(144)113-57(27-15-18-35-96)80(140)114-58(28-16-19-36-97)85(145)125-74(52(6)130)91(151)121-66(46-127)88(148)119-64(41-54-24-12-9-13-25-54)87(147)117-61(31-32-68(99)131)83(143)115-59(29-20-37-105-93(101)102)79(139)109-49(3)75(135)112-56(26-14-17-34-95)82(142)122-67(47-128)92(152)153/h8-13,22-25,48-52,55-67,72-74,126-130H,14-21,26-47,95-98H2,1-7H3,(H2,99,131)(H2,100,132)(H,107,138)(H,108,149)(H,109,139)(H,110,150)(H,111,133)(H,112,135)(H,113,144)(H,114,140)(H,115,143)(H,116,146)(H,117,147)(H,118,137)(H,119,148)(H,120,141)(H,121,151)(H,122,142)(H,123,134)(H,124,136)(H,125,145)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50+,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1
Standard InChI Key: YPEWJRLXCMBDTK-UYOCUADFSA-N
Molfile:
RDKit 2D
154155 0 0 1 0 0 0 0 0999 V2000
-3.7408 -2.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 -3.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 -2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6018 -2.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -1.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -2.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6018 -3.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1760 -3.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 -4.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1773 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 -2.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -3.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -2.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 -1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 -1.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 -2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 -3.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 -4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 -4.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8190 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 -3.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 -2.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9623 -2.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6753 -1.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6753 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9623 -3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6753 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2449 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1006 -2.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8138 -3.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8138 -2.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2400 -2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9531 -1.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9531 -2.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2400 -3.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5269 -4.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3816 -2.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0947 -3.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0947 -2.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5192 -2.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2364 -1.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2364 -2.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5192 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2364 -4.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2364 -4.8388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.9495 -5.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6623 -2.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3752 -3.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3752 -2.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6623 -1.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3752 -1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3752 -0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0925 0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8039 -2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5170 -1.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5170 -2.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8039 -3.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5170 -4.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5170 -4.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2301 -5.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9423 -2.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6553 -3.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6553 -2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9423 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2250 -1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0823 -2.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7953 -1.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7953 -2.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0823 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2210 -2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9341 -3.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9341 -2.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2210 -1.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9341 -0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9341 -1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6470 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3583 -1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3583 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6456 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3598 -2.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0730 -1.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.0730 -2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3598 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0730 -4.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0730 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7860 -5.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9289 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5005 -2.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2177 -3.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2177 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5005 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2177 -1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2177 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6421 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3552 -1.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6421 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3552 -2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7822 -2.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4954 -3.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.4954 -2.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7822 -1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4954 -1.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4954 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2084 0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9225 -2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6355 -1.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.6355 -2.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9225 -3.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 -2.7768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 -1.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 -2.3612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 0.1115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 1.3447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6786 1.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1760 -2.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 -2.3621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -3.6024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1059 -2.7809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2450 -2.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3865 -2.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5268 -2.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9495 -4.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6659 -2.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8061 -2.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9493 -2.7803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0925 0.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0911 -2.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2340 -6.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2301 -2.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.6593 -1.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3685 -2.3694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.7989 -4.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5083 -2.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.6484 -2.3698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.3635 -5.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9292 0.1010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.2161 1.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.6421 1.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.7859 -2.7876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9292 -2.3726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.0693 -2.7858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.2084 0.9249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.2084 -2.3706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.6355 -4.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.3486 -2.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1017 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14 9 1 0
16 18 1 0
18 17 2 0
16 19 1 1
19 20 1 0
20 21 1 0
22 24 1 0
24 23 2 0
22 25 1 6
25 26 1 0
26 27 2 0
28 30 1 0
30 29 2 0
31 33 1 0
33 32 2 0
31 34 1 6
34 35 1 0
34 36 1 0
37 39 1 0
39 38 2 0
40 42 1 0
42 41 2 0
40 43 1 0
43 44 1 0
45 47 1 0
47 46 2 0
48 50 1 0
50 49 2 0
48 51 1 6
51 52 1 0
52 53 1 0
53 54 1 0
55 57 1 0
57 56 2 0
55 58 1 1
58 59 1 0
59 60 1 0
60 61 1 0
62 64 1 0
64 63 2 0
62 65 1 6
65 66 1 0
66 67 1 0
67 68 1 0
69 71 1 0
71 70 2 0
69 72 1 0
72 73 1 0
74 76 1 0
76 75 2 0
74 77 1 6
78 80 1 0
80 79 2 0
78 81 1 1
81 83 1 0
82 83 2 0
83 84 1 0
84 85 2 0
85 86 1 0
86 87 2 0
87 82 1 0
88 90 1 0
90 89 2 0
88 91 1 6
91 92 1 0
92 93 1 0
93 94 2 0
96 98 1 0
98 97 2 0
96 99 1 1
99100 1 0
100101 1 0
102105 1 0
105103 2 0
102104 1 6
106108 1 0
108107 2 0
106109 1 1
109110 1 0
110111 1 0
111112 1 0
113115 1 0
115114 2 0
113116 1 6
1 3 1 0
3 2 2 0
1 4 1 1
5 7 1 0
7 6 2 0
5 8 1 6
8 10 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
26125 1 0
135 62 1 0
57135 1 0
4118 1 0
68136 1 0
126 28 1 0
24126 1 0
69137 1 1
64137 1 0
15121 1 0
72138 1 1
127 31 1 0
30127 1 0
139 74 1 0
71139 1 0
117 1 1 0
77140 1 0
128 37 1 0
33128 1 0
141 78 1 0
76141 1 0
15122 2 0
142 88 1 0
80142 1 0
40129 1 6
39129 1 0
93143 1 0
3119 1 0
119 5 1 0
144 95 1 0
101144 1 0
43130 1 6
95145 1 0
123 16 1 0
7123 1 0
95146 2 0
131 45 1 0
42131 1 0
147 96 1 0
90147 1 0
148102 1 0
98148 1 0
132 48 1 0
47132 1 0
149106 1 0
105149 1 0
124 22 1 0
18124 1 0
112150 1 0
133 55 1 0
50133 1 0
151113 1 0
108151 1 0
120 15 1 0
21120 1 0
116152 1 0
61134 1 0
115153 1 0
37154 1 6
M END