Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN
Standard InChI: InChI=1S/C106H157N25O25S8/c1-82(132)116-91(58-83-26-10-2-11-27-83)66-125(158(143,144)51-43-108)75-100(134)118-93(60-85-30-14-4-15-31-85)68-127(160(147,148)53-45-110)77-102(136)120-95(62-87-34-18-6-19-35-87)70-129(162(151,152)55-47-112)79-104(138)122-97(64-89-38-22-8-23-39-89)72-131(164(155,156)57-49-114)81-106(140)123-98(65-90-40-24-9-25-41-90)73-130(163(153,154)56-48-113)80-105(139)121-96(63-88-36-20-7-21-37-88)71-128(161(149,150)54-46-111)78-103(137)119-94(61-86-32-16-5-17-33-86)69-126(159(145,146)52-44-109)76-101(135)117-92(59-84-28-12-3-13-29-84)67-124(74-99(115)133)157(141,142)50-42-107/h2-41,91-98H,42-81,107-114H2,1H3,(H2,115,133)(H,116,132)(H,117,135)(H,118,134)(H,119,137)(H,120,136)(H,121,139)(H,122,138)(H,123,140)/t91-,92-,93-,94-,95-,96-,97-,98-/m0/s1
Standard InChI Key: AUICBGZCBCQYSX-FKMZDNKFSA-N
Molfile:
RDKit 2D
164171 0 0 0 0 0 0 0 0999 V2000
16.6769 -50.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3753 -51.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3701 -52.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6665 -53.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9681 -52.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9733 -51.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0728 -50.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7703 -51.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7634 -52.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0590 -53.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3615 -52.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3684 -51.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4301 -39.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4317 -37.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1335 -36.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8337 -37.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8320 -39.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1301 -39.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8078 -43.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1003 -44.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0873 -45.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7818 -46.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4893 -45.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5023 -44.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1652 -32.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1668 -30.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8686 -30.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5687 -30.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5670 -32.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8652 -33.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.5429 -36.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.8354 -37.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.8223 -39.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.5168 -39.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.2244 -39.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.2374 -37.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.9002 -25.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.9018 -24.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.6036 -23.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.3037 -24.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.3020 -25.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.6002 -26.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63.5936 -28.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63.6041 -26.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.9083 -25.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66.2021 -26.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66.1917 -28.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.8875 -28.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8701 -44.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3492 -47.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3916 -46.5729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.3555 -45.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2852 -48.8402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9886 -48.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9924 -46.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6852 -48.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6951 -45.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7033 -44.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0067 -43.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0122 -42.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3833 -48.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0799 -48.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0733 -50.0178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1960 -45.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1924 -46.6073 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24.0598 -46.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7968 -46.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.7885 -48.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4851 -48.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0828 -48.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1886 -48.1081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.8851 -48.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5886 -48.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5941 -46.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8950 -45.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8988 -44.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8614 -43.7487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.7414 -44.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.7062 -44.3902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30.5757 -43.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0202 -42.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.7237 -41.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4203 -42.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7275 -39.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4120 -43.6304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.1085 -44.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1002 -45.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1363 -46.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6963 -45.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9905 -46.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9825 -47.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.9310 -38.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.9274 -39.9086 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35.7948 -39.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.5319 -39.9205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.5236 -41.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2201 -42.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8178 -42.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9236 -41.4094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.6202 -42.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3236 -41.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3292 -40.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.6300 -39.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6338 -37.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5965 -37.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.4764 -38.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.4413 -37.6915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42.3108 -37.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.7553 -35.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.4587 -34.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1553 -35.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4625 -33.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1470 -36.9317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.8436 -37.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8353 -39.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8714 -39.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.4313 -39.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7256 -39.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7176 -41.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.6661 -32.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.6624 -33.2099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47.5299 -32.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49.2669 -33.2218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49.2586 -34.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9552 -35.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.5529 -35.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.6586 -34.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.3552 -35.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.0587 -34.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.0642 -33.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.3651 -32.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3689 -30.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.3315 -30.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54.2114 -31.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53.1763 -30.9928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54.0458 -30.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54.4903 -28.7441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53.1938 -27.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.8904 -28.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.1976 -26.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.8821 -30.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50.5786 -30.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.5703 -32.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.6064 -33.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53.1664 -32.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.4606 -33.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.4526 -34.4535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58.4011 -25.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58.3975 -26.5112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59.4384 -25.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63.1707 -26.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.3079 -25.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61.0036 -26.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62.3158 -24.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60.9936 -28.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59.6902 -28.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.2902 -28.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.3937 -28.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57.0903 -28.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7937 -28.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7992 -26.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57.1001 -25.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57.1039 -24.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56.0666 -23.6525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 25 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 31 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 37 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 43 1 0
51 50 2 0
52 51 2 0
53 54 1 0
54 55 1 0
54 56 1 1
55 57 1 0
57 58 1 0
57 51 1 0
58 59 1 0
59 49 1 0
59 60 2 0
56 1 1 0
51 61 1 0
61 62 1 0
63 62 1 0
65 64 2 0
66 65 2 0
67 68 1 0
68 69 1 0
68 70 1 1
69 71 1 0
71 72 1 0
71 65 1 0
72 73 1 0
73 53 1 0
73 74 2 0
70 7 1 0
65 75 1 0
75 76 1 0
77 76 1 0
79 78 2 0
80 79 2 0
81 82 1 0
82 83 1 0
82 84 1 6
83 85 1 0
85 86 1 0
85 79 1 0
86 87 1 0
87 67 1 0
87 88 2 0
84 13 1 0
79 89 1 0
89 90 1 0
91 90 1 0
93 92 2 0
94 93 2 0
95 96 1 0
96 97 1 0
96 98 1 1
97 99 1 0
99100 1 0
99 93 1 0
100101 1 0
101 81 1 0
101102 2 0
98 19 1 0
93103 1 0
103104 1 0
105104 1 0
107106 2 0
108107 2 0
109110 1 0
110111 1 0
110112 1 6
111113 1 0
113114 1 0
113107 1 0
114115 1 0
115 95 1 0
115116 2 0
112 25 1 0
107117 1 0
117118 1 0
119118 1 0
121120 2 0
122121 2 0
123124 1 0
124125 1 0
124126 1 1
125127 1 0
127128 1 0
127121 1 0
128129 1 0
129109 1 0
129130 2 0
126 31 1 0
121131 1 0
131132 1 0
133132 1 0
135134 2 0
136135 2 0
137138 1 0
138139 1 0
138140 1 6
139141 1 0
141142 1 0
141135 1 0
142143 1 0
143123 1 0
143144 2 0
140 37 1 0
135145 1 0
145146 1 0
147146 1 0
149148 2 0
150149 2 0
151152 1 0
152153 1 0
152154 2 0
153155 1 0
155156 1 0
155157 1 1
156158 1 0
158159 1 0
158149 1 0
159160 1 0
160137 1 0
160161 2 0
157 43 1 0
149162 1 0
162163 1 0
164163 1 0
M END