seq
stringlengths 9
511
| smiles
stringlengths 1
1.23k
| affinity_uM
float64 0
1M
| neg_log10_affinity_M
float64 0
15
| smiles_can
stringlengths 1
1.23k
| affinity
float64 -4.17
5.44
| selfies
stringlengths 3
4.34k
|
|---|---|---|---|---|---|---|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)c1ccc2c(c1)[C@H](NC(=O)OC(C)C)C[C@@H](N2C(=O)C)C
| 0.05
| 7.30103
|
CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
| 0.504778
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C@H1][Branch1][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring2][Ring2][C]
|
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPE
|
CON(C(=O)N1[NH2+][C@H](S[C@@]1(CCC[NH3+])c1ccccc1)c1cc(F)ccc1F)C
| 0.000456
| 9.34075
|
CON(C)C(=O)N1[NH2+][C@@H](c2cc(F)ccc2F)S[C@@]1(CCC[NH3+])c1ccccc1
| 1.81111
|
[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][NH2+1][C@@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][S][C@@][Ring1][=N][Branch1][Branch1][C][C][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
SRQPLEYVKGVPLIKYFAEALGPLQSFQARPDDLLISTYPKSGTTWVSQILDMIYQGGDLEKCHRAPIFNRVPFLEFKAPGIPSGMETLKDTPAPRLLKTHLPLALLPQTLLDQKVKVVYVARNAKDVAVSYYHFYHMAKVHPDPGTWDSFLEKFMVGEVCYGSWYQHVQEWWELSRTHPVLYLFYEDMKENPKREIQKILEFVGHSLPEETVDFMVQHTSFKEMKKNPMTNYTTIPQEIMDHSISPFMRKGMAGDWKTTFTVAQNERFDADYAEKMAGCSLSFRSEL
|
N#Cc1cc2ccc(cc2oc1=O)O
| 38
| 4.420216
|
N#Cc1cc2ccc(O)cc2oc1=O
| -1.340231
|
[N][#C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O]
|
MNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEEC
|
C[C@H]1[NH2+]C[C@@H]([N@H+](C1)CC(=O)N1CC(c2c1cc(cn2)Cc1ccccc1)(C)C)C(=O)N1CCOCC1
| 0.15
| 6.823909
|
C[C@@H]1C[N@H+](CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)C[NH2+]1
| 0.199207
|
[C][C@@H1][C][N@H1+1][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][Ring2][Ring1][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][NH2+1][Ring2][Ring2][Ring1]
|
KALSAVILAAGKGTRMYSDLPKVLHTIAGKPMVKHVIDTAHQLGSENIHLIYGHGGDLMRTHLANEQVNWVLQTEQLGTAHAVQQAAPFFKDNENIVVLYGDAPLITKETLEKLIEAKPENGIALLTVNLDNPTGYGRIIRENGNVVAIVEQKDANAEQLNIKEVNTGVMVSDGASFKKWLARVGNNNAQGEYYLTDLIALANQDNCQVVAVQATDVMEVEGANNRLQLAALERYFQNKQASKLLLEGVMIYDPARFDLRGTLEHGKDVEIDVNVIIEGNVKLGDRVKIGTGCVLKNVVIGNDVEIKPYSVLEDSIVGEKAAIGPFSRLRPGAELAAETHVGNFVEIKKSTVGKGSKVNHLTYVGDSEIGSNCNIGAGVITCNYDGANKFKTIIGDDVFVGSDTQLVAPVKVANGATIGAGTTITRDVGENELVITRVAQRHIQGWQRPI
|
O=C(c1ccc(c(c1)N(=O)=O)O)Nc1ccc(cc1)NC(=O)c1ccccn1
| 0.05
| 7.30103
|
O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1
| 0.504778
|
[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
|
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGK
|
OC(=O)CC1=NN=C2[C@@H](C1=O)C(=O)NC(=N)N2
| 0.11
| 6.958607
|
N=C1NC(=O)[C@@H]2C(=O)C(CC(=O)O)=NN=C2N1
| 0.285474
|
[N][=C][N][C][=Branch1][C][=O][C@@H1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=N][N][=C][Ring1][O][N][Ring1][S]
|
NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
O[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)O
| 0.14
| 6.853872
|
O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O
| 0.218397
|
[O][C@H1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
|
RKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
|
COc1cc2c(cc1OC)ncc1c2c2ccc(c(c2nc1N)C)N
| 0.06
| 7.221849
|
COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
| 0.454066
|
[C][O][C][=C][C][=N][C][=C][C][Branch1][C][N][=N][C][=C][Branch1][C][C][C][Branch1][C][N][=C][C][=C][Ring1][Branch2][C][Ring1][=N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C]
|
SQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CO)CS)[C@H](O)C)CC(C)C)CC(C)C)CCC(=O)N)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)[NH3+])CCCC[NH3+]
| 0.71
| 6.148742
|
CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
| -0.233202
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
|
ELIVNVINGPNLGRLARREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
OC(=O)c1cc(Oc2cccc(c2)N(=O)=O)c(c(c1)O)O
| 50
| 4.30103
|
O=C(O)c1cc(O)c(O)c(Oc2cccc([N+](=O)[O-])c2)c1
| -1.416563
|
[O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring2][Ring1][C]
|
GSMGTAGKWVLCNYDFQARNSSELSVKQRDVLEVLDDSRKWWKVRDPAGQEGYVPYNILTPYPG
|
O=C[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1[NH2+]CCC1)CC(=O)N)CC(=O)O)Cc1ccc(cc1)O)CCC(=O)O)CCCNC(=N)N
| 24
| 4.619789
|
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
| -1.212415
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][#Branch2][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][=O][C][C][C][N][C][=Branch1][C][=N][N]
|
GNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEEFDSIPRRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEHKTSDSTFLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVIIIQACRGDSPGVVWFKD
|
OC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)C)CCC(=O)O)CC1=NC=NC1)CC(=O)O
| 0.000056
| 10.251812
|
CC(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@H](CO)CC(=O)O
| 2.394597
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@H1][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O]
|
GPLGSMEDFVRQCFNPMIVELAEKTMKEYGEDLKIETNKFAAICTHLEVCFMYSDASKHRFEIIEGRDRTMAWTVVNSICNTTGAEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSER
|
Fc1ccc(cc1)OCC(=O)c1ccc(c(c1O)O)O
| 9.7
| 5.013228
|
O=C(COc1ccc(F)cc1)c1ccc(O)c(O)c1O
| -0.960438
|
[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O]
|
SLLNSRYKLVCYYTNWSWYRPGIGKYSPEDIDPSLCTHIVYGFAVLGNDGLMTAHDTWSDYDNRFYERVVEYKRYGIKVSLALGGWNDSAGDKYSKLVNDPAARAKFVQHAVAFLEKYGFDGLDLDWEYPKCWQVDCSKGPDSDKQGFADLVHELSAVLKPKGLLLSAAVSPNKMVIDAGYDVPVLARLLDWIAVMTYDYHGQWDKKTGHVAPLYYHPDDDTTYFNANYTIHYWMEKGTPASKIVMGMPMYGQSFTIENRGIHGLNIPVSDGGEPGEYTRAKGFLAYYEICDRIRNSGWTVVKDPYQRMGPYAYKGNQWVSFDDVEIIKKKVNFIKSLNLGGGMIWALDLDDYRNRCGQGKHPLLNAIKTELLNPKI
|
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)[NH3+]
| 38.43
| 4.41533
|
[NH3+][C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O[C@@H]7[C@@H](CO)O[C@@H](O[C@@H]8[C@@H](CO)O[C@@H](O)[C@H]([NH3+])[C@H]8O)[C@H]([NH3+])[C@H]7O)[C@H]([NH3+])[C@H]6O)[C@H]([NH3+])[C@H]5O)[C@H]([NH3+])[C@H]4O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -1.34336
|
[NH3+1][C@H1][C@H1][Branch2][O][Ring1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][=Branch2][=C][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch2][=Branch2][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][#Branch1][Ring2][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][#C][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][NH3+1][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][NH3+1][C@H1][Ring2][Ring1][S][O][C@H1][Branch1][C][NH3+1][C@H1][Ring2][Ring2][O][O][C@H1][Branch1][C][NH3+1][C@H1][Ring2][Branch1][=Branch1][O][C@H1][Branch1][C][NH3+1][C@H1][Ring2][Branch1][P][O][C@H1][Branch1][C][NH3+1][C@H1][Ring2][=Branch1][N][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][#Branch1][O]
|
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGLFRAAVCTRGVAKAVDFIPVENLETTMRSGS
|
CCCC[C@@H]([C@H](C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)O)NC(=O)[C@@H]1[C@H]2CC[C@@H](N1C(=O)[C@H](C1CCCCC1)NC(=O)OC(C)(C)C)C2
| 0.041
| 7.387216
|
CCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)[C@@H](O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
| 0.559975
|
[C][C][C][C][C@H1][Branch2][Ring2][S][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
NLIKQLQERGLVAQVTDEEALAERLAQGPIALYCGFDPTADSLHLGHLVPLLCLKRFQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEWVDKIRKQVAPFLDFDCGENSAIAANNYDWFGNMNVLTFLRDIGKHFSVNQMINKEAVKQRLNREDQGISFTEFSYNLLQGYDFACLNKQYGVVLQIGGSDQWGNITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKTEGGAVWLDPKKTSPYKFYQFWINTADADVYRFLKFFTFMSIEEINALEEEPRAQYVLAEQVTRLVHGEEGLQAAKRITECLFSGSLSALSEADFEQLAQDGVPMVEMEKGADLMQALVDSELQPSRGQARKTIASNAITINGEKQSDPEYFFKEEERLFGRFTLLRRGKKNYCLICWK
|
O=C([C@H](Cc1ccc(cc1)O)[NH3+])NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)[nH]c1=O
| 1.484
| 5.828566
|
N=c1ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -0.438257
|
[N][=C][C][=C][N][Branch2][Ring2][=C][C@@H1][O][C@H1][Branch2][Ring1][#C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][S]
|
EDMPVERILEAELAVENDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEML
|
CCC#CCOc1cc(ccc1Sc1ccc(c2c1CCCC2)OCC(=O)O)COc1ccc(cc1)C(F)(F)F
| 0.033
| 7.481486
|
CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
| 0.62035
|
[C][C][C][#C][C][O][C][=C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][S][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][C][C][Ring1][=Branch1]
|
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWEP
|
CC[C@@H]([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](O)C)CC(C)C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(C)C)C)C
| 31
| 4.508638
|
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
| -1.283601
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O]
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
OC[C@H](NC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1
| 0.148
| 6.829738
|
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)N[C@@H](CO)Cc1ccccc1
| 0.20294
|
[C][C][Branch1][C][C][S][C@H1][Branch2][Ring1][S][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][Ring2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
SSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILGELNGPLREEIVNFNRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGK
|
O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1nc[nH]c2=O
| 49.32
| 4.306977
|
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O
| -1.412755
|
[O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O]
|
ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASR
|
Oc1ccccc1SCCCCP(=O)(O)O
| 0.472
| 6.326058
|
O=P(O)(O)CCCCSc1ccccc1O
| -0.11964
|
[O][=P][Branch1][C][O][Branch1][C][O][C][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
|
IIGGTESKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWINQILQAN
|
CCO/N=C/1\NC[C@H](C(=O)N(C1)C(=O)N[C@@H](c1ccc(cc1)C(=O)O)CC)Cc1cc(Cl)ccc1OC
| 0.24
| 6.619789
|
CCO/N=C1/CN(C(=O)N[C@H](CC)c2ccc(C(=O)O)cc2)C(=O)[C@H](Cc2cc(Cl)ccc2OC)CN1
| 0.068479
|
[C][C][O][/N][=C][/C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][N][Ring2][Ring1][P]
|
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTN
|
CC(=O)SC[C@H](P(=O)(O)O)CCCc1ccccc1
| 4.7
| 5.327902
|
CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)(O)O
| -0.758906
|
[C][C][=Branch1][C][=O][S][C][C@@H1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O][O]
|
NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKAKVKLIKQELDKYKNAVTELQLLMQFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFI
|
Clc1ccc(cc1)[C@]12N(CCN2C(=O)c2cccnc2)C(=O)C2=C1C[NH2+]CC2
| 0.039
| 7.408935
|
O=C1C2=C(C[NH2+]CC2)[C@]2(c3ccc(Cl)cc3)N1CCN2C(=O)c1cccnc1
| 0.573885
|
[O][=C][C][=C][Branch1][#Branch1][C][NH2+1][C][C][Ring1][=Branch1][C@][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S][C][C][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIV
|
O=C([C@@H](Oc1cccc2c1cccc2)C)Nc1ccc2c(c1)nc(o2)c1ccncc1
| 0.0061
| 8.21467
|
C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
| 1.089916
|
[C][C@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C]
|
LDRADILYNIRQTSRPDVIPTQRRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLAHVVSDGEVQYTPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGR
|
Brc1ccc(cn1)N1CC[NH2+]CCC1
| 0.029
| 7.537602
|
Brc1ccc(N2CCC[NH2+]CC2)cn1
| 0.65629
|
[Br][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][C][=N][Ring1][=N]
|
EYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGG
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)N)CCC(=O)O)CCC(=O)O)CCC(=O)O
| 1.8
| 5.744727
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C
| -0.491952
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][P][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][C][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@@H1][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][C]
|
EAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVK
|
OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
| 0
| 13
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 4.154666
|
[O][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][C][=Branch1][C][=O][N][C@H1][Ring1][=Branch2][Ring1][=Branch1]
|
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CCC(CN(S(=O)(=O)[C@@H]1CC[C@@H](CC1)[C@H](O)C)C[C@H]([C@@H](NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)CC1CCCCC1)O)CC
| 0.000028
| 10.552842
|
CCC(CC)CN(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)[C@H]1CC[C@@H]([C@@H](C)O)CC1
| 2.587391
|
[C][C][C][Branch1][Ring1][C][C][C][N][Branch2][Ring2][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@H1][O][C][C][C@@H1][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][C][Ring1][=Branch2]
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
OC[C@@H](N(S(=O)(=O)c1ccc(cc1)N)CCC(C)C)CCC[C@@H](NC(=O)[C@H](C(c1ccccc1)c1ccccc1)NC(=O)OC)C
| 0.000007
| 11.154902
|
COC(=O)N[C@H](C(=O)N[C@@H](C)CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
| 2.972978
|
[C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][Ring1][C][O][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
|
C[C@@H]1CCCN(C1)C(=O)C
| 320,000
| 0.49485
|
CC(=O)N1CCC[C@@H](C)C1
| -3.85422
|
[C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1]
|
SVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG
|
N#Cc1cccc(c1)Cn1ncc(c1)NC(=O)C1=C2CC=CC=C2N=N1
| 0.043
| 7.366532
|
N#Cc1cccc(Cn2cc(NC(=O)C3=C4CC=CC=C4N=N3)cn2)c1
| 0.546728
|
[N][#C][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=Branch2][C][=N][Ring1][P][=C][Ring2][Ring1][Branch2]
|
EPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
|
Oc1cccc(c1)C(=O)C(=O)O
| 1,000
| 3
|
O=C(O)C(=O)c1cccc(O)c1
| -2.249804
|
[O][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
|
DHHAWHRLLDQALNQRRFELFFQPVVAAQDTQLVLHYKVLSRLLDEQGQTIPAGRFLPWLERFGWTARLDRLMLERVLEQMAGHEESLALNLSSATLADPQALNKVFEILRAHSNLGARLTLEIGEEQLPEQAVLEQLTRRLRELGFSLSLQRFGGRFSMIGNLARLGLAYLKIDGSYIRAIDQESDKRLFIEAIQRAAHSIDLPLIAERVETEGELSVIREMGLYGVQGQLFGEPKPWG
|
O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O)O)O)n1cnc2c1nc(N)[nH]c2=O
| 13.1
| 4.882729
|
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1
| -1.044016
|
[N][C][=N][C][=C][Branch2][=Branch1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch2][Ring1][Ring1][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][S][C@H1][Ring2][Ring1][Ring1][O][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring2][=N]
|
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADDTFEALIEPFSSPPELPDVM
|
OCc1ccc(cc1)n1cccc1
| 5,000
| 2.30103
|
OCc1ccc(-n2cccc2)cc1
| -2.697457
|
[O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O]
|
DLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVH
|
COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)c1cnc(n(c1=O)C)Cc1ccccc1
| 0.039
| 7.408935
|
COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
| 0.573885
|
[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][F][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C]
|
ETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGETTHHAVSRGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKVTEVRGYTKGGPGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPTVEESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLVRNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDVDLGAGTR
|
O=C(Nc1ccc(cc1N)Cl)Nc1cccc(c1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
| 452
| 3.344862
|
Nc1cc(Cl)ccc1NC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1
| -2.028938
|
[N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1]
|
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CCCN(C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]CCN(C1)C(=O)c1ccccc1)O)Cc1cc(F)cc(c1)F)CCC
| 1.15
| 5.939302
|
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(C(=O)c3ccccc3)CC[NH2+]2)c1
| -0.367337
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][Ring1][=C][=C][Ring2][Ring2][Ring2]
|
LVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
|
Clc1ccc(c(c1)NC[C@@H]1CCC[C@@H]1NC(=O)C(C)(C)C)C(=O)O
| 0.043
| 7.366532
|
CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc1cc(Cl)ccc1C(=O)O
| 0.546728
|
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
|
KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
CCC1=C(C(=O)C)[C@H](N=C1C(=O)NCc1cccc(c1)Cl)C
| 10.1
| 4.995679
|
CCC1=C(C(C)=O)[C@@H](C)N=C1C(=O)NCc1cccc(Cl)c1
| -0.971678
|
[C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][N][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
|
ATQRFLIEKFSQEQIGENIVCRVICTTGQIPIRDLSADISQVLKEKRSIKKVWTFGRNPACDYHLGNISRLSNKHFQILLGEDGNLLLNDISTNGTWLNGQKVEKNSNQLLSQGDEITVGVGVESDILSLVIFINDKFKQCLEQNKVDRIR
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)C(C)C)Cc1ccccc1)[C@H](O)C)C)CC(=O)O)C)CCC(=O)O)C(C)C)CCC(=O)O)CC(C)C)[NH3+]
| 0.3
| 6.522879
|
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)OP(=O)(O)O)C(C)C
| 0.006413
|
[C][C][Branch1][C][C][C][C@H1][Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch2][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][C][C]
|
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
|
Cc1cc(C)n2c(n1)nc(n2)CC(=O)N1[C@@H](C)Cn2c1nc1c2cccc1
| 0.028
| 7.552842
|
Cc1cc(C)n2nc(CC(=O)N3c4nc5ccccc5n4C[C@@H]3C)nc2n1
| 0.66605
|
[C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C@@H1][Ring1][N][C][N][=C][Ring2][Ring1][Branch1][N][=Ring2][Ring1][#Branch2]
|
QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNARMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYM
|
Clc1ccccc1Nc1nc(nc2c1cccc2)c1ccccc1O
| 0.02
| 7.69897
|
Oc1ccccc1-c1nc(Nc2ccccc2Cl)c2ccccc2n1
| 0.759637
|
[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][C]
|
GRLPACVVDCGTGYTKLGYAGNTEPQFIIPSCIAIKEVMKGVDDLDFFIGDEAIEKPTYATKWPIRHGIVEDWDLMERFMEQVIFKYLRAEPEDHYFLLTEPPLNTPENREYTAEIMFESFNVPGLYIAVQAVLALAASWTSRQVGERTLTGTVIDSGDGVTHVIPVAEGYVIGSCIKHIPIAGRDITYFIQQLLRDREVGIPPEQSLETAKAVKERYSYVCPDLVKEFNKYDTDGSKWIKQYTGINAISKKEFSIDVGYERFLGPEIFFHPEFANPDFTQPISEVVDEVIQNCPIDVRRPLYKNIVLSGGSTMFRDFGRRLQRDLKRTVDARLKLSEELSKPKPIDVQVITHHMQRYAVWFGGSMLASTPEFYQVCHTKKDYEEIGPSICRHNPVFGV
|
Clc1ccc(c(c1)N1C(=O)CS[C@H]1c1cccc(c1)Br)O
| 1
| 6
|
O=C1CS[C@@H](c2cccc(Br)c2)N1c1cc(Cl)ccc1O
| -0.328463
|
[O][=C][C][S][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Ring1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]
|
TVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLDEKFTVKVADFLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK
|
[NH3+][C@@H]1CC[N@H+](CC1)Cc1ccn2c1c(ncn2)Oc1ccc(cc1F)NC(=O)NC(=O)Cc1ccc(cc1)F
| 0.045
| 7.346787
|
[NH3+]C1CC[NH+](Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
| 0.534083
|
[NH3+1][C][C][C][NH1+1][Branch2][Branch1][Branch2][C][C][C][=C][N][N][=C][N][=C][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][F][C][=Ring2][Ring1][#C][Ring2][Ring1][N][C][C][Ring2][Ring2][=Branch1]
|
NYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CC(=O)O)CCSC)CC1=NC=NC1)CCC(=O)N)CCCNC(=N)N)CCC(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCC(=O)O)C)C)C
| 0.02
| 7.69897
|
CSCC[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
| 0.759637
|
[C][S][C][C][C@H1][Branch2][N][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][C][NH3+1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][N][=O]
|
DCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGGYSAGERIVDIIATDIQ
|
OC(=O)[C@H](c1c(C)nc2c(c1c1ccc(cc1)Cl)cc(cc2)Br)OC(C)(C)C
| 0.63
| 6.200659
|
Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
| -0.199951
|
[C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
|
DKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTS
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=NC=NC1)C(C)C)CC(=O)N)[C@H](O)C)COP(=O)(O)O)[C@H](O)C)NC(=O)[C@H](CCCNC(=N)N)[NH3+]
| 7.5
| 5.124939
|
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)O
| -0.888893
|
[C][C][Branch1][C][C][C@H1][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][O]
|
DKNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESATLTHEEHRTCIEIAVETCKGTKVKVLAGAGSNATHEAVGLAKFAKEHGADGILSVAPFYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTIIKLFRDCENIYGVKEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGF
|
[NH3+]CCCC[C@](C(=O)O)(CC[C@@](C(=O)O)(C/C=C/C[NH3+])[NH3+])[NH3+]
| 0.4
| 6.39794
|
[NH3+]C/C=C/C[C@@]([NH3+])(CC[C@]([NH3+])(CCCC[NH3+])C(=O)O)C(=O)O
| -0.073604
|
[NH3+1][C][/C][=C][/C][C@@][Branch1][C][NH3+1][Branch2][Ring1][Ring1][C][C][C@][Branch1][C][NH3+1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM
|
CCCCCC/C=C\CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1CCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)OC1)Cc1ccc(cc1)O)C(C)C)Cc1ccc(cc1)O
| 0.003
| 8.522879
|
CCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H]1CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C
| 1.287307
|
[C][C][C][C][C][C][/C][=C][\C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch2][C][Branch1][C][C][C]
|
SSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVARQ
|
C=C(C(=O)O)O[C@H]1C=CC=C(C1=O)C(=O)O
| 240
| 3.619789
|
C=C(O[C@H]1C=CC=C(C(=O)O)C1=O)C(=O)O
| -1.852862
|
[C][=C][Branch2][Ring1][C][O][C@H1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][O]
|
TPSDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRETPAKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL
|
Cc1ccc(c(c1)Cn1c(nc2c1cccc2)[C@H](c1ccncc1)O)C
| 0.009
| 8.045757
|
Cc1ccc(C)c(Cn2c([C@@H](O)c3ccncc3)nc3ccccc32)c1
| 0.981736
|
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][C][N][C][Branch1][=N][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][=C][Ring2][Ring1][=Branch2]
|
GAFLDKPKMEKHNAQGQGNGLRYGLSSMQGWRVEMEDAHTAVIGLPSGLESWSFFAVYDGHAGSQVAKYCCEHLLDHITNNQDFKGSAGAPSVENVKNGIRTGFLEIDEHMRVMSEKKHGADRSGSTAVGVLISPQHTYFINCGESRGLLCRNRKVHFFTQDHKPSNPLEKERIQNAGGSVMIQRVNGSLAVSRALGDFDYKCVHGKGPTEQLVSPEPEVHDIERSEEDDQFIILACDGIWDVMGNEELCDFVRSRLEVTDDLEKVCNEVVDTCLYKGSRDNMSVILICFPNAPKV
|
CSCC[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)COP(=O)(O)O)[C@H](CC)C)Cc1ccc(cc1)OP(=O)(O)O)C(C)C)C(=O)N
| 8.9
| 5.05061
|
CC[C@H](C)[C@@H]1NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CCSC)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
| -0.936497
|
[C][C][C@H1][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][S][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][N][C][Ring2][Branch1][O][=O]
|
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
|
CN1CC(=CCC1=O)C(=O)NCC[NH3+]
| 1,000
| 3
|
CN1CC(C(=O)NCC[NH3+])=CCC1=O
| -2.249804
|
[C][N][C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][NH3+1][=C][C][C][Ring1][N][=O]
|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA
|
Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)O)O
| 0.87
| 6.060481
|
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
| -0.289728
|
[O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1]
|
MLPGTFFEVLKNEGVVAIATQGEDGPHLVNTWNSYLKVLDGNRIVVPVGGMHKTEANVARDERVLMTLGSRKVAGRNGPGTGFLIRGSAAFRTDGPEFEAIARFKWARAALVITVVSAEQTL
|
O=c1[nH]c(=O)c2-c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C
| 0.00043
| 9.366532
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.827622
|
[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C]
|
LRKSPLTLEDFKFLAVLGRGHFGKVLLSEFRPSGELFAIKALKKGDIVARDEVESLMCEKRILAAVTSAGHPFLVNLFGCFQTPEHVCFVMEYSAGGDLMLHIHSDVFSEPRAIFYSACVVLGLQFLHEHKIVYRDLKLDNLLLDTEGYVKIADFGLCKEGMGYGDRTSTFCGTPEFLAPEVLTDTSYTRAVDWWGLGVLLYEMLVGESPFPGDDEEEVFDSIVNDEVRYPRFLSAEAIGIMRRLLRRNPERRLGSSERDAEDVKKQPFFRTLGWEALLARRLPPPFVPTLFTGEAPTLSPPRDARPLTAAEQAAFLDFDFVAG
|
OC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3c4n2c2ccccc2c4c2c(c3c3c1cccc3)CNC2=O
| 0.026
| 7.585027
|
C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
| 0.686663
|
[C][C@][O][C@H1][Branch1][#Branch2][C][C@][Ring1][Branch1][Branch1][C][O][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][N][C][Ring1][#C][=O]
|
TTIVALKYPGGVVMAGDRRSTQGNMISGRDVRKVYITDDYTATGIAGTAAVAVEFARLYAVELEHYEKLEGVPLTFAGKINRLAIMVRGNLAAAMQGLLALPLLAGYDIHASDPQSAGRIVSFDAAGGWNIEEEGYQAVGSGSLFAKSSMKKLYSQVTDGDSGLRVAVEALYDAADDDSATGGPDLVRGIFPTAVIIDADGAVDVPESRIAELARAIIESRS
|
COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@@H](NC(=O)c1noc(c1)C)CC(=O)NOC(C)(C)C
| 0.01
| 8
|
COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1cccc2ccccc12
| 0.952431
|
[C][O][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][S][C][C][=Branch1][C][=O][N][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)Nc1nocc1
| 0.0039
| 8.408935
|
CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
| 1.214332
|
[C][C][C][N][C][=Branch1][C][=O][C][=C][N][N][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][=C][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][C]
|
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
|
OC(=O)c1nn2c(c1CCCOc1cccc3c1cccc3)cccc2c1ccc(cc1)C(=O)O
| 0.54
| 6.267606
|
O=C(O)c1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)nn23)cc1
| -0.157075
|
[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][N][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][N][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][S]
|
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIAAITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
CCc1ccnc2c1cc(cc2N1CCCC1=O)C(=O)N[C@H]([C@@H](C[NH2+]Cc1cccc(c1)C(F)(F)F)O)Cc1ccccc1
| 0.21
| 6.677781
|
CCc1ccnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12
| 0.10562
|
[C][C][C][=C][C][=N][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][=Branch1]
|
MIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYTEQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDILLYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVFVDDSVKRY
|
N#Cc1ccc(c(c1)F)CSc1nc2c([nH]1)c(=O)[nH]c(=N)[nH]2
| 0.59
| 6.229148
|
N#Cc1ccc(CSc2nc3[nH]c(=N)[nH]c(=O)c3[nH]2)c(F)c1
| -0.181706
|
[N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][S][C][=N][C][NH1][C][=Branch1][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][Ring2]
|
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
N#Cc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)O[C@H]([C@@H]1F)C(F)(F)F)F
| 0.04
| 7.39794
|
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)O[C@@H](C(F)(F)F)[C@@H]1F
| 0.566843
|
[C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][C][=Branch1][C][=N][O][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring2][Ring1][=N][F]
|
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
NC1=NC2=NC=N[C@@H]2C(=N1)OCC1CCCCC1
| 12
| 4.920819
|
NC1=NC2=NC=N[C@@H]2C(OCC2CCCCC2)=N1
| -1.019621
|
[N][C][=N][C][=N][C][=N][C@@H1][Ring1][Branch1][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][P]
|
PQITLWKRPLVTIRIGGQLKEALLDTGADNTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRDLLTQIGCTLNF
|
CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C
| 0.000026
| 10.585027
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
| 2.608004
|
[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@H1][O][C][C][C@@H1][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
|
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDE
|
OC[C@@H](C(=O)N[C@H](C(=O)OC)CC(C)C)NC(=O)[C@H]([C@@H](CC#CC)[NH3+])O
| 12
| 4.920819
|
CC#CC[C@@H]([NH3+])[C@H](O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC
| -1.019621
|
[C][C][#C][C][C@@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C]
|
RDQTSYGDEIDKFWLTQYVIHRESYDFYSVQVDYTAVGLMSTPNVAESYQSKFKGRNGLDKVLGDSETTRVKINSVILDKPHGVATIRFTTVRRVRSNPVDDQPQRWIAIMGYEYKSLAMNAEQRYVNPLGFRVTSYRVNPE
|
OC(=O)c1ccco1
| 23
| 4.638272
|
O=C(O)c1ccco1
| -1.200578
|
[O][=C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1]
|
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
|
CC(=O)Nc1cccc(c1)c1cc(cc(c1)c1cccc(c1)NC(=O)C)C(=O)O
| 20
| 4.69897
|
CC(=O)Nc1cccc(-c2cc(C(=O)O)cc(-c3cccc(NC(C)=O)c3)c2)c1
| -1.161704
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]
|
ADISEGKQYTNLSKPVAGAPQVVEFFSFYSPHCYQFSEVYKVNSTVEKNVPENTKMARYHVDFLGPLGKEMTRAWAVAIALGVEDQVSPALFKGIQETQSIRSVDDIRTTFINAGVKAEDYDAAINSFVVNSLVSQQQNAVTDFQINGVPAMVIDGKYKMKNDGISAKSPEEYAKAYSDVVNQLLMK
|
SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CC(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H]1CCCN1C(=O)C)C
| 8.3
| 5.080922
|
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
| -0.917084
|
[C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@H1][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][O]
|
GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVG
|
NC1=CCN(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O
| 0.16
| 6.79588
|
NC1=CCN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
| 0.181256
|
[N][C][=C][C][N][Branch2][Ring2][#Branch2][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][N][Ring2][Ring1][N]
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
O[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
| 0.0045
| 8.346787
|
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
| 1.17453
|
[C][C][Branch1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C]
|
AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT
|
Clc1ccccc1[C@@H]([C@@H]1C=c2c(=N1)c(ccn2)C(=O)O)OCCc1nccn1C
| 0.41
| 6.387216
|
Cn1ccnc1CCO[C@@H](c1ccccc1Cl)[C@@H]1C=c2nccc(C(=O)O)c2=N1
| -0.080472
|
[C][N][C][=C][N][=C][Ring1][Branch1][C][C][O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@@H1][C][=C][N][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=N][Ring1][N]
|
GVFTFQDEYTSTIAPAKLYKALVTDADIIIPKAVETIQSVEIVEGNGGPGTIKKLTFIEGGESKYVLHKIEAIDEANLGYNYSIVGGVGLPDTIEKISFETKLVEGANGGSIGKVTIKIETKGDAQPNEEEGKAAKARGDAFFKAIESYLSAHP
|
O=C(Nc1ccccc1)Nc1ccccc1
| 4.2
| 5.376751
|
O=C(Nc1ccccc1)Nc1ccccc1
| -0.727621
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFA
|
COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc1ccc(cc1)C(F)(F)F
| 0.253
| 6.596879
|
COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)n2CC(=O)O
| 0.053807
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][Ring2][Ring1][#Branch1][C][C][=Branch1][C][=O][O]
|
ILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEIE
|
C[N@@H+]1CCN(CC1)C(=O)Nc1ccc2c(c1)[C@@H](CCC2)NC(=O)c1ccccc1
| 1.29
| 5.88941
|
C[NH+]1CCN(C(=O)Nc2ccc3c(c2)[C@H](NC(=O)c2ccccc2)CCC3)CC1
| -0.39929
|
[C][NH1+1][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][C][C][Ring2][Ring1][N]
|
TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR
|
O=C([C@@H]1C=C(C)Cn2n1c(=O)n(c2=O)CC(c1ccccc1)c1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=N)N
| 0.000016
| 10.79588
|
CC1=C[C@@H](C(=O)NC[C@H]2CC[C@H](C(=N)N)CC2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1
| 2.743044
|
[C][C][=C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=N][N][C][C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][Ring2][Ring2][=Branch1]
|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA
|
O=c1[nH]c(nc2c1cccc2)c1ccc(cc1)C(F)(F)F
| 0.133
| 6.876148
|
O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
| 0.232664
|
[O][=C][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1]
|
AHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSLMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE
|
[NH3+]CCc1cc(/C=C\c2cccc(c2)C#Cc2cc(Br)cc(c2)CC[NH3+])cc(c1)Br
| 6.1
| 5.21467
|
[NH3+]CCc1cc(Br)cc(C#Cc2cccc(/C=C\c3cc(Br)cc(CC[NH3+])c3)c2)c1
| -0.831425
|
[NH3+1][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][P][C][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][/C][=C][\C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring2][C][C][NH3+1][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][=C][Ring2][Ring1][O]
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
[NH3+]Cc1cccc(c1)OC
| 188
| 3.725842
|
COc1cccc(C[NH3+])c1
| -1.784941
|
[C][O][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2]
|
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
|
ClCc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
| 0.85
| 6.070581
|
Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
| -0.28326
|
[O][C][=C][C][Branch1][Ring1][C][Cl][=C][C][=C][Ring1][Branch2][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
|
GSHSMRYFYTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDQETRNVKAQSQTDRVDLGTLRGYYNQSEDGSHTIQIMYGCDVGPDGRFLRGYRQDAYDGKDYIALNEDLRSWTAADMAAQITKRKWEAAHAAEQQRAYLEGRCVEWLRRYLENGKETLQRTDPPKTHMTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWE
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCC(=O)O)[C@H](O)C)Cc1ccccc1)[C@H](O)C)[NH3+]
| 0.186
| 6.730487
|
C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O
| 0.139375
|
[C][C@@H1][Branch1][C][O][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
|
AKKVLTLEGDLVLGGLFPVHQKGGPAEDCGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLPTAITGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNISVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVASDGWGALESVVAGSEGAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFREFWEQRFRCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHNMHRALCPNTTRLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTHNEVRFDRFGDGIGRYNIFTYLRAGSGRYRYQKVGYWAEGLTLDTSLIPWA
|
OC(=O)[C@H]1[C@H]2[C@@H]1[C@](C[C@H]2Sc1[nH]cnn1)([NH3+])C(=O)O
| 0.144
| 6.841638
|
[NH3+][C@@]1(C(=O)O)C[C@@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
| 0.210561
|
[NH3+1][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][=Branch2][S][C][=N][N][=C][NH1][Ring1][Branch1][C@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch1][Ring2][Ring1][C]
|
SVQPNFQQDKFLGRWFSAGLASNSSWLREKAAALSMAKSVVAPATDGGLNLTSTFLRKNQCETRTMLLQPAGSLGSYSYRSPHWGSTYSVSVVETDYDQYALLYSQGSKGPGEDFRMATLYSRTQTPRAELKEKFTAFCKAQGFTEDTIVFLPQTDKCM
|
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
| 297
| 3.527244
|
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
| -1.912132
|
[O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
|
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGECGFTSQTARPQAPATVGLAFRADDTFEALCIEPFSSPPELPDVMKP
|
O[C@@H]1C[C@H](N(C1)C(=O)c1ccccc1Cl)C(=O)NCc1ccc(cc1)Cl
| 52
| 4.283997
|
O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1Cl
| -1.427472
|
[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
|
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGA
|
[NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CCC(=O)N)C(c1ccccc1)c1ccccc1)CC(=O)O)[C@H](O)C
| 0.24
| 6.619789
|
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCC[NH3+])NC1=O
| 0.068479
|
[C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][S][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][Ring2][Branch2][=Branch1][=O]
|
DVQVTEDAVRRYLTRKPMTTKDLLKKFQTKKTGLSSEQTVNVLAQILKRLNPERKMINDKMHFSLKE
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCCNC(=N)N)C(C)C)CC(C)C)[C@H](CC)C)CCC(=O)O)CCC(=O)O)CC(C)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OP(=O)(O)O)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O)CC1=NC=NC1)CC(C)C)C
| 0.7
| 6.154902
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)CC
| -0.229257
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][#Branch2][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C]
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
COc1c(OC)cc(cc1OC)CN1C=Cc2c(C1)ccc(c2)OS(=O)(=O)N
| 0.035
| 7.455932
|
COc1cc(CN2C=Cc3cc(OS(N)(=O)=O)ccc3C2)cc(OC)c1OC
| 0.603984
|
[C][O][C][=C][C][Branch2][Ring1][O][C][N][C][=C][C][=C][C][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][C][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C]
|
DAQDKLKYLVKQLERALRELKKSLDELERSLEELEKNPSEDALVENNRLNVENNKIIVEVLRIILELAKASAKLA
|
[NH3+][C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
| 55
| 4.259637
|
[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
| -1.443073
|
[NH3+1][C@][C][C@H1][C][C@H1][Branch1][O][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
|
GPSCVMDDFRDPQRWKECAKQGKMPCYFDLIEENVYLTEMQCECTPLSKDERAQGEIACGEDCLNRLLMIECSSRCPNGDYCSNRRFQRKQHADVEVILTEKKGWGLRAAKDLPSNTFVLEYCGEVLDHKEFKARVKEYARNKNIHYYFMALKNDEIIDATQKGNCSRFMNHSCEPNCETQKWTVNGQLRVGFFTTKLVPSGSELTFDYQFQREAQKCFCGSANCRGYLGG
|
OC(=O)[C@H](CC[C@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH2+]Cc1ccccc1)[NH3+]
| 1.2
| 5.920819
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](CC[C@H]([NH3+])C(=O)O)[NH2+]Cc2ccccc2)[C@@H](O)[C@H]1O
| -0.379174
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][#Branch2][C][C@@H1][Branch1][N][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O]
|
QVLEGLDAVRKRPGMYIGSTDGAGLHHLVWEIVDNAVDEALSGFGDRIDVTINKDGSLTVQDHGRGMPTGMHAMGIPTVEVIFTILHVGSSVVNALSSWLEVEITRDGAVYKQRFENGGKPVTTLKKIGTALKSKTGTKVTFMPDATIFSTTDFKYNTISERLNESAFLLKNVTLSLTDKRTDEAIEFHYEN
|
CCNC(=O)Nc1ncc(c(c1)c1scc(n1)C(F)(F)F)c1cncc(c1)C(=O)O
| 0.01
| 8
|
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1
| 0.952431
|
[C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][=C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch2]
|
RVLLALHDRAPQLKISDDRLTVVGEKGYSMVRASHGVRKGAWYFEITVDEMPPDTAARLGWSQPLGNLQAPLGYDKFSYSWRSKKGTKFHQSIGKHYSSGYGQGDVLGFYINLPEGSEIIFYKNGVNQGVAYKDIFEGVYFPAISLYKSCTVSINFGPCFKYPPKDLTYRPMSDMG
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCCNC(=N)N)CCC(=O)O)COP(=O)(O)O)CCC(=O)O)Cc1ccccc1)CC(=O)O)C
| 0.24
| 6.619789
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O
| 0.068479
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch2][P][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
|
ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
|
COC(=O)C1=C2CC=CN=C2N=C1
| 39.4
| 4.404504
|
COC(=O)C1=C2CC=CN=C2N=C1
| -1.350294
|
[C][O][C][=Branch1][C][=O][C][=C][C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=Branch2]
|
PRRTLDSYTVKPINKTVKPGDCVLMRPSDPSKPSYVAKIERIESDGRGPNVRVRVRWYYRPEESIGGRRQFHGSKEVFLSDHYDTQSADTIEGKCMVHSFKNYTKLDAVGNDDFFCRFEYNSSTGAFNPDRVAVYCKCEMPYNPDDLMVQCEGCSDWFHPACIEMSAEEAKRLDHFFCENC
|
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])C(C)C)[C@H](O)C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([NH3+])C)CCCC[NH3+])C)C)CCCNC(=N)N)CCCC[N+](C)(C)C
| 21.3
| 4.67162
|
CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)O
| -1.17922
|
[C][C][Branch1][C][C][C@H1][Branch2][O][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O]
|
DKPVAHVVANPQAEGQLQWLNLLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL
|
C[N@@H+](Cc1cn(c2c1cccc2)c1cccc(c1)C(F)(F)F)CC[N@H+](Cc1coc2c(c1=O)cc(c(c2)C)C)C
| 5.36
| 5.270835
|
Cc1cc2occ(C[N@H+](C)CC[N@@H+](C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
| -0.795454
|
[C][C][=C][C][O][C][=C][Branch2][Ring2][S][C][N@H1+1][Branch1][C][C][C][C][N@@H1+1][Branch1][C][C][C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring2][Ring2][C][C][=C][Ring2][Ring2][=Branch1][C]
|
MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRNITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)O)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
| 3.2
| 5.49485
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=CC=C(C(=O)O)C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| -0.651985
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][S][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][#C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O]
|
LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNIPCGSKEKPGVYTNVCRYTNWIQKTIQAK
|
COc1cccc(c1O)C(=O)Nc1ccc(cc1)C(=N)N
| 0.5
| 6.30103
|
COc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
| -0.135669
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C][O]
|
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIED
|
N#N=NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(SCC(=O)NCCC2=N[C@H]3C(=N2)C=CC=C3)nc2c1ncnc2N
| 23
| 4.638272
|
[N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCC3=N[C@@H]4C=CC=CC4=N3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.200578
|
[N-1][=N+1][=N][C][C@H1][O][C@@H1][Branch2][Ring2][O][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=N][C@@H1][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
Clc1ccc(cc1)N[C@@H]1C[C@H](C)N(c2c1cc(cc2)c1ccc(cc1)C(=O)O)C(=O)C
| 0.022
| 7.657577
|
CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
| 0.733127
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring1][#C][C@H1][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][O][C]
|
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV
|
C[C@@H](c1ccc2c(c1)OCCO2)Nc1cccnc1C
| 490
| 3.309804
|
Cc1ncccc1N[C@@H](C)c1ccc2c(c1)OCCO2
| -2.051391
|
[C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
|
SSHHHHHHGSRRNIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYGLELNKDERVSALEVLPDRVATSRISDAHLADTMIGKAVEHMFETEDGSKDEWRGMVLARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMSLVGKQVEYAKGSKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLV
|
NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C
| 0.066
| 7.180456
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
| 0.427557
|
[C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O]
|
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