Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
753
P96789
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdAdYdVqGdGdAvDsLlQvAvLlKlKvFvVdSpEpGsNvKlRlLvDqAlVlNcAlIpVpSvNcAvSlCvIlVlSvDvAlVlSvGvMlIcCvEvNpPvAqLcIcSdPcSpGhNqCcYdTdNpRvRrMvAvAvCsLsRvDlAlEsIvIlLsRvYlVlSsYvScLsLsSnGvDhScSpVcLvEcDpRpCpLqSvGpLvKqEvTvYcSvSvLvGvVpPdTlAvGsNlLlRsAsVlGvIsMsKlAvTsCsVlAcFsIsNvNvTvSdQpQdKpKpLdSdTdPdAdGdDdCpSvAvLsAsSvEsVsAvGvYsFsDvKvVnSnAvAs...
AAYVGGADLQALKKFVSEGNKRLDAVNAIVSNASCIVSDAVSGMICENPALISPSGNCYTNRRMAACLRDAEIILRYVSYSLLSGDSSVLEDRCLSGLKETYSSLGVPTAGNLRAVGIMKATCVAFINNTSQQKKLSTPAGDCSALASEVAGYFDKVSAALAAIKKDQKAPVVTIFDARGCKDHSNKEYTGAKAGGMEDDQCVKLTMETIKVGDDVAAKVLGECLSELKSRKFSRVVTAAYVGGADLQALKKFVSEGNKRLDAVNAIVSNASCIVSDAVSGMICENPALISPSGNCYTNRRMAACLRDAEIILRYVSYSL...
7T7U_4_k12
0
-4.5
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753
D3ZHH1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EITCQENLPFTCGNTDALNSSSFSSDFIFGVASSAYQIEGTIGRGLNIWDGFTHRYPNKSGPDHGNGDTTCDSFSYWQKDIDVLDELNATGYRFSIAWSRIIPRGKRSRGVNEKGIDYYHGLISGLIKKGITPFVTLFHWDLPQTLQDEYEGFLDPQIIDDFKDYADLCFEEFGDSVKYWLTINQLYSVPTRGYGSALDAPGRCSPTVDPSCYAGNSSTEPYIVAHHQLLAHAKVVDLYRKNYTHQGGKIGPTMITRWFLPYNDTDRHSIAATERMKEFFLGWFMGPLTNGTYPQIMIDTVGERLPSFSPEESNLVKGSY...
1E4M_5_k12
0
-2.5
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s31
P11609
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
VdWwKfDfAdDdTdTdLkFaCkAeSdDpAqKdAcYpEdTqEaVlHqNsVvWvAcTvHpArChVhPyTdDdPpNdPwQdEkIaHwLdEpNqVdTkEdNwFfNaMlWpKpNaNcMvVlEvQnMvHvEvDvIvIvSvLsWcDvQvSpLaQdPfCqVwKdLdTfGpGpSdViIdKgQdAdCgPdKaIgSfFyDdPfIwPfImHkYiCfTdPdApGqYkVwIkLkKfCaNpDpKlNqFdNqGlTtGtPmCgKgNtViSiSiVtQrCiTaHtGgIaKtPlVwVdSkTfQqLfLfLwNqGgSdLaAgEdEdEaIwIhIwRhSwEpNd...
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6ONV_2_k12
0
-4.3
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649
E0U174
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][CH2][Ring1][#Branch2]
O=C1CCNC(=O)N1
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4XK4_1_k12
2
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s401
P55176
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][C][FH0][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][O]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@H](C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
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SLAPGSSRVELFKRKNSTVPFEESNGTIRERVVHSFRIPTIVNVDGVMVAIADARYETSFDNSFIETAVKYSVDDGATWNTQIAIKNSRASSVSRVMDATVIVKGNKLYILVGSFNKTRNSWTQHRDGSDWEPLLVVGEVTKSAANGKTTATISWGKPVSLKPLFPAEFDGILTKEFIGGVGAAIVASNGNLVYPVQIADMGGRVFTKIMYSEDDGNTWKFAEGRSKFGCSEPAVLEWEGKLIINNRVDGNRRLVYESSDMGKTWVEALGTLSHVWTNSPTSNQQDCQSSFVAVTIEGKRVMLFTHPLNLKGRWMRDRLH...
2FHR_1_k12
2
-7
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s635
P38998
[CH1][=CH0][CH0][=Branch2][Ring1][Branch1][=CH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Ring1][=N][H][CH2][CH0][Branch2][Ring1][Ring1][CH1][CH1][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Ring2][Ring...
OC1=C(C2C=CNN2c2ccccc2)CC2=C(Cc3ccccc3)NNC2=C1
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6EYB_1_k12
1
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444205
P42556
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3PPS_1_k12
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444205
P58154
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5AFJ_3_k12
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753
P26951
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5UV8_2_k12
0
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176
P16083
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7P6M_1_k12
0
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s135
Q6P1N9
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=C]
NC1=C2NCN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C2NCN1
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8EFG_3_k12
2
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s52
O14684
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
SdTfVlPvEvLlLlAvRvQlVcTvRvAcPvDqAaVwAaVeVaDfRpDpRdVtLdTgYsRvErLlDvEqLlAlGqRqLvSlGvRvLcIvGvRvGpVdRaRaGqDaReVeAeVeLeLeDdRdSgAsDlLvVlVsTpLlLsAnIcWqKqArGnAyAaYyVePyVdDyAlGpYdPdAlPvRvVvAvFcMsVcAvDlSsGvAhSqReMyVeCySaApAvTsRpDvGsVdPdEpGrIhEhAyIdVhVsTpDpEnAgSdAgApGhAhRdPqGaDgLwAhYyVwMaYwTdGvIvPtKfGtVfAtVaPgHrRvSlVlAcEcLvAlGvNf...
STVPELLARQVTRAPDAVAVVDRDRVLTYRELDELAGRLSGRLIGRGVRRGDRVAVLLDRSADLVVTLLAIWKAGAAYVPVDAGYPAPRVAFMVADSGASRMVCSAATRDGVPEGIEAIVVTDEASAAGARPGDLAYVMYTGIPKGVAVPHRSVAELAGNPGWAVEPGDAVLMHAPYAFDASLFEIWVPLVSGGRVVIAEPGPVDARRLREAISSGVTRAHLTAGSFRAVAEESPESFAGLREVLTGGDVVPAHAVARVRSACPRVRIRHLYGPTETTLCATWHLLEPGDEIGPVLPIGRPLPGRRAQVLDASLRAVAPG...
8GJ4_2_k12
0
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753
Q9Y6E0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKT...
8FGI_1_k12
0
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s29
P00327
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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SSMEGLAGYVYKAASEGKVLTLAALLLNRSESDIRYLLGYVSQQGGQRSTPLIIAARNGHAKVVRLLLEHYRVQTQQTGTVRFDGYVIDGATALWCAAGAGHFEVVKLLVSHGANVNHTTVTNSTPLRAACFDGRLDIVKYLVENNANISIANKYDNTCLMIAAYKGHTDVVRYLLEQRADPNAKAHCGATALHFAAEAGHIDIVKELIKWRAAIVVNGHGMTPLKVAAESCKADVVELLLSHADCDRRSRIEALELLGASFANDRENYDIMKTYHYLYLAMLERFQDGDNILEKEVLPPIHAYGNRTECRNPQELEAIR...
7ROY_1_k12
2
-5.5
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s484
P25924
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8UB2_2_k12
2
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s734
647386
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7ZWL_1_k12
1
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753
P42336
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1OKR_1_k12
0
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132524226
Q60182
[CH2][CH2][C@@][Branch1][C][CH3][C@H1][Branch1][=N][C@][Branch1][C][CH3][Branch1][C][CH3][OH0][CH0][Ring1][#Branch2][=OH0][CH2][CH2][C@H1][Branch1][C][CH3][C@@][Ring1][=C][CH2][C@][Branch1][C][CH3][C@@H1][Branch1][C][CH3][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][C...
COC(=O)[C@@H]1C(=O)C(C)=C2O[C@@]3(C[C@]2(C)[C@H]1C)[C@@H](C)CC[C@H]1C(C)(C)OC(=O)CC[C@@]13C
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VGSRTWCESEMLFVQPDAGTKEELYYRVTPKPGQTQANFNWTPHKVRFHDARPQRDSFDLNTHGFTFVEDAISPQLIERIRADDTAAVEGDYFASVAALVKRVTGADHVVCFSPYTRKENSEKGIFGQPARTVHCDHTPAAAIELTHKLCGEDAVRLLQSRFRAFSVWRPLVEPVLDWPLAVVDGRTIAPDDLHPVHWLRYEKKDTEPPFQLSFSETQKWYYLSRQRSDEVSIVKNYDSEVVPSPRSAHCAFKHPFVPKDAPPRESIDVRCLVFGGR
7DE2_1_k12
1
-13.2
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137088
692624
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
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7DED_2_k12
0
-2.7
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174
Q32ZE1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
7G9X_1_k12
0
-2.4
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s300
Q7BJX9
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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3RUF_1_k12
1
-11.4
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151166
Q15PR4
[CH3][CH0][=CH1][CH1][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][FH0][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
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CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
4IIZ_1_k12
2
-5.8
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8200
P11838
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RCG_3_k12
0
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174
P15090
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7FXV_3_k12
0
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168300855
Q45072
[NH0][Branch1][C][H][Branch2][Ring1][O][CH1][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][#Branch1][CH2][CH2][CH2][CH2][SH0][Ring1][S][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(c1cccc(Br)c1)N1CCCCSC1Nc1ccccc1
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7FWW_2_k12
1
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5288834
P02649
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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3ED1_2_k12
0
-4.9
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s645
P18946
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3L73_2_k12
2
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81462
P00722
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OCCN(CCO)C(CO)(CO)CO
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4DUV_2_k12
0
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445318
P02699
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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2X72_5_k12
0
-4.9
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56964577
P15121
[C@][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][P][CH2][CH2][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1]
Cc1cccc(C(CC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
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KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENININQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTL...
4A50_2_k12
1
-10.4
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8117
P01008
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4QRI_1_k12
0
-2.7
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174
P23903
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4IIX_1_k12
0
-3.1
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70507
P02791
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH2][CH3][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][CH2][CH3]
CCc1cccc(CC)c1O
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3F35_1_k12
0
-4.5
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174
Q99986
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6BP0_3_k12
0
-2.2
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8172
Q460N5
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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KQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRKKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGN...
6WE3_1_k12
0
-4.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
150990
P03420
[CH3][CH0][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH1][=CH0][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH0][Ring1][#C][=CH1][Ring2][Ring1][Ring1]
Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1
KdHeSeSfDaIeCeIeVeGaAqGaIlSlGrLlTlClAlSvHvLqLlDvSdPpAlCcRvGpLgSaLyReIyFeDyMqQaQqEdAgGhGvRqIfRdSwKdMqLvDvGvKpArSiIdEtLqGgAdGwRkYdSwPcQvLvHqPvHvFvQvSvAlMcQvHvYlSvQfKdSkEdVfYqPlFqTqQeLaKdFpKdSdHpVlQlQvKvLlKqRvAlMlNvEvLlSvPvRcLlKvEdHpGnKfEfSqFlLlQvFsVsScRvYpQpGpHsDvSsAsVvGvMsIvRlSlMqGlYaDpAvLsFvLdPgDlIcStAsEnMnAvYvDvIvVqGc...
KHSSDICIVGAGISGLTCASHLLDSPACRGLSLRIFDMQQEAGGRIRSKMLDGKASIELGAGRYSPQLHPHFQSAMQHYSQKSEVYPFTQLKFKSHVQQKLKRAMNELSPRLKEHGKESFLQFVSRYQGHDSAVGMIRSMGYDALFLPDISAEMAYDIVGKHPEIQSVTDNDANQWFAAETGFAGLIQGIKAKVKAAGARFSLGYRLLSVRTDGDGYLLQLAGDDGWKLEHRTRHLILAIPPSAMAGLNVDFPEAWSGARYGSLPLFKGFLTYGEPWWLDYKLDDQVLIVDNPLRKIYFKGDKYLFFYTDSEMANYWRGC...
6FW8_1_k12
1
-7.7
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753
Q9S7X6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdSpCdWwYqEwEdEcIlEdEvNvLdRiWdCiFfAaLfNpSaIwLdHdTwGdAdSdQpYaQwDtIwAtLwLtDqTtKpPpFfGgKtAwLiVaLtDnGsKhLtQdSdAgEnTpDpEpFlIvYvHlEcCvLqVpHqPlAqLcLlHlHfPpMaPfKaNeVeFeIeMqGaGcGlElGqSvTnAlRvEqLvLvRlHfKpTrIyDqKaVyVeMyCeDhIqDtEpErVsVnEvFvCnKcSvYpLvVpVvNrKvEvAsFvHpDdSpRrLyEdVyVhIhNdDrAvKlAvEvLqEvGvKdEqEaKaYgDqVeIyVeGaDpLdAdDePqId...
KSCWYEEEIEENLRWCFALNSILHTGASQYQDIALLDTKPFGKALVLDGKLQSAETDEFIYHECLVHPALLHHPMPKNVFIMGGGEGSTARELLRHKTIDKVVMCDIDEEVVEFCKSYLVVNKEAFHDSRLEVVINDAKAELEGKEEKYDVIVGDLADPIEGGPCYKLYTKDFYELTLKPKLKKGGIFVTQAGPAGIFSHTEVFSCIYNTLRQVFKYVVPYSAHIPSYADIWGWVLASDSPLDLSAEELDIRMRQRIIEENRYLDGKTFVSSSTLSKAVRNSLNNETHVYTE
6BQ4_3_k12
0
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447315
P39131
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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EQLTTKDHGPVFGPCSQLPRHTLQKAKDELNEREETREEAVRELQEMVQAQAASGEELAVAVAERVQEKDSGFFLRFIRARKFNVGRAYELLRGYVNFRLQYPELFDSLSPEAVRCTIEAGYPGVLSSRDKYGRVVMLFNIENWQSQEITFDEILQAYCFILEKLLENEETQINGFCIIENFKGFTMQQAASLRTSDLRKMVDMLQDSFPARFKAIHFIHQPWYFTTTYNVVKPFLKSKLLERVFVHGDDLSGFYQEIDENILPSDFGGTLPKYDGKAVAEQLF
4CIZ_2_k12
2
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169452760
Q9Y2T5
[NH0][Branch2][Ring1][C][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][#Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][Ring1][OH0][H][CH0][=CH0][Ring2][Ring1][Ring1][CH0][Branch1][C][CH3][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][Branch2]
COc1ccc(CN2C(=O)[C@@H](O)c3cc(Br)cc(C)c32)cc1OC
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDX_2_k12
2
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s683
P00740
[NH0][Branch2][Branch1][N][CH0][Branch2][Branch1][Ring1][NH0][Branch1][C][H][CH2][CH2][C@H1][OH0][C@@H1][Branch2][Ring1][N][NH0][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][Branch2][NH0][Branch1][C][H][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1...
COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=[NH2+])NCC[C@H]3O[C@@H](N4CNC5=C4NCNC5N)[C@H](O)[C@@H]3O)ccc2c1
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SVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVA...
7PU8_1_k12
1
-12.7
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174
P00519
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3OQ8_1_k12
0
-2.9
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176
O02372
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3B7A_1_k12
0
-2.6
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s507
P00651
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)CN2
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ACDYTCGSNCYSSSDASTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT
1I2E_1_k12
1
-7.6
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444205
P01911
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4MD4_1_k12
0
-3.1
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225936
Q60136
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)[C@@H](C)O
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8BRQ_2_k12
0
-3
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176
P07102
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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TAPAGFQLERVVILSRHGVRAPTKMTQTMRDVTPHQWPEWPVKLGYITPRGEHLISLMGGFYRERFQQQGLLPKDNCPTPDAVYVWADVDQRTRKTGEAFLAGLAPQCDLAIHHQQNTQQADPLFHPVKAGICSMDKSQVHAAVEKQAGTPIETLNQRYQASLALMSSVLDFPKSPYCQQHNCDFSQAMPSRLAINDDGNKVALEGAVGLASTLAEIFLLEHAQGMPKVAWGNIHTEQQWNSLLKLHNAQFDLMSRTPYIAKHNGTPLLQTIAHALGSNITSRPLPDISPDNKILFIAGHDTNIANISGMLGMTWTLPGQ...
4ARS_2_k12
0
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s643
P65153
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NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
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6C5N_1_k12
1
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s558
P0DOX5
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CN(C)C1NC(NCCc2ccc3ccccc3c2)Nc2c1cc(C(=O)N(CCCCN)CC(N)=O)n2CCC(N)=O
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6I7N_3_k12
1
-7.9
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s81
P11986
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1RM0_1_k12
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168300927
Q2TZY0
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CCOC(=O)c1ccsc1NC(=O)C1=C(C(=O)O)CCC1
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7G1R_2_k12
1
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1152519
P76149
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O=C(O)C[C@H]1NC(=O)NC1=O
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3QVL_1_k12
2
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s600
P36837
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)C1=C(N2)C(O)NC(O)N1
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HPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCWLYFPEDN...
3UTH_2_k12
1
-12.3
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185698
P24941
[C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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GLVPRGSHMSGATEACLPAGQRKSGMNINFYQYSLKDSSTYSNAAYMAYGYASKTKLGSVGGQTDISIDYNIPCVSSSGTFPCPQEDSYGNWGCKGMGACSNSQGIAYWSTDLFGFYTTPTNVTLEMTGYFLPPQTGSYTFSFATVDDSAILSVGGSIAFECCAQEQPPITSTNFTINGIKPWDGSLPDNITGTVYMYAGYYYPLKVVYSNAVSWGTLPISVELPDGTTVSDNFEGYVYSFDDDLSQSNCTIPDPSIH
2XJP_1_k12
0
-4.6
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753
P12821
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdAdPdRfQdVaLdDdLlEvDvLlVfFdTdQqGfSlHlFdMfApNfKdRdCdQdLaPdDdGqSqFdRwRdQdRpKvGqYwEiEkVtHwVhPfAwLdKdPaKdPdFdGdSpEpEqQdLwLdPaVlEvKrLpPdKdYvAlQsAfGlFcEpGvFpKgTtLdNaRsIvQcSsKvLqYlRcAlAqLqEvTdDlEaNaLaLeLdCaAdPaTqGlAlGcKcTvNvVsAvLvMsCnMvLvRnEvIqGvKvHaIcNpMvDvGdTgIgNdVqDqDqFaKaIeIeYeIaAdPaMdRpSlLlVlQvEvMvVqGvSsFcGcKrRrLcAvTvYs...
LAPRQVLDLEDLVFTQGSHFMANKRCQLPDGSFRRQRKGYEEVHVPALKPKPFGSEEQLLPVEKLPKYAQAGFEGFKTLNRIQSKLYRAALETDENLLLCAPTGAGKTNVALMCMLREIGKHINMDGTINVDDFKIIYIAPMRSLVQEMVGSFGKRLATYGITVAELTGEISATQIIVCTPEKWDIITRKGGERTYTQLVRLIILDEIHLLHDDRGPVLEALVARAIRNIEMTQEDVRLIGLSATLPNYEDVATFLRVDPAKGLFYFDNSFRPVPLEQTYVGITEKKAIKRFQIMNEIVYEKIMEHAGKNQVLVFVHSRK...
5URJ_2_k12
0
-3.3
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53245662
P00651
[CH2][Branch1][=C][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][=N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][CH3][OH0][H][OH0][H]
CCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OC
SdHvMvYlLvRvIlTvNcIvVlEvSdSpFcFnTlKvFvIlIlYvLlIlVvLvNlGlIvTlMvGvLqEcTvSdKpTvFsMcQvSpFcGnVvYvTnTvLvFsNlQvIvVsIlTvIvFlTvIvEsIlIvLsRvIcYsVnHqRpIvSnFqFvKvDdPpWlSsLvFvDsFvFvVlVsAvIlSlLvVpPdTcSdSdGdFdEcIpLsRvVvLsRnVnLvRnLsFvRnLnVlTsAsVdPpQvMsRvKvIvVvSvAvLvIcSvVcIvPvGvMcLvSvVvIvAvLvMvTvLvFvFlYqIvFlAlIvMvAqTcQvLpFpGcEvRpFvPvEc...
SHMYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVLRVLRLFRLVTAVPQMRKIVSALISVIPGMLSVIALMTLFFYIFAIMATQLFGERFPEWFGTLGESFYTLFQVMTLESWSMGIVRPLMEVYPYAWVFFIPFIFVVTFVMINLVVAIIVDAC
3RW0_1_k12
0
-4.5
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s750
Q16539
[CH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring2][Ring1][Branch1]
Fc1ccc(C2=C(C3=CCNC=C3)CNN2)cc1
EdRdPaTdFwYdRwQdEdLdNpKnTdIiWdEiVdPgEpRqYwQdNdLwSdPwVdGaSfGaAqYfGwStVkCtAwAtFaDgTnKvTvGrLaRiVkAiVkKtKkLtSdRqPcFlQvSdIlIvHsAlKlRvTlYlRvEvLlRqLvLqKlHfMdKdHdEqNaVaIwGhLfLqDaVkFdTdPpAdRpSdLlEvEpFdNgDiViYmLtVmTtHgLdMqGdAdDwLqNvNvIvVlKvCvQdKaLdTdDlDvHlVlQlFvLlIlYlQsIvLlRlGqLlKqYaIcHvSlAlDvIhIaHlRqDqLdKdPrSrNqLwArVhNhEpDvCrEr...
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLI...
4FA2_2_k12
1
-10.7
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31289
P84751
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH1][=OH0]
CCCCCCCCC=O
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1K4D_2_k12
0
-3.8
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174
P9WP23
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TWS_1_k12
0
-3.1
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174
P43423
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DNFLLSKEYENSLDVDTKKASGIYYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVYDILYDLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISILKDSLTNIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFLLEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLREYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKNEDICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQEKCKYS...
7LT5_2_k12
0
-2.9
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177
B2CML6
[CH1][=Branch1][C][=OH0][CH3]
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2NU5_2_k12
0
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7QFM_2_k12
0
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753
Q46829
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1H4P_3_k12
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s137
P24524
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5VDH_3_k12
1
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9347
Q95460
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1JGZ_4_k12
1
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s584
P44321
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4AIA_1_k12
2
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s914
Q00511
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8QA8_1_k12
1
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8117
O95696
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SVLASCPKKPVSSYLRFSKEQLPIFKAQNPDAKTTELIRRIAQRWRELPDSKKKIYQDAYRAEWQVYKEEISRFKEQLTPSQIMSLEKEIMDKHLKRKAMTKKKELTLLGKPKRPRSAYNVYVAERFQEAKGDSPQEKLKTVKENWKNLSDSEKELYIQHAKEDETRYHNEMKSWEEQMIEVGRKDLLRRTIK
7LBW_1_k12
0
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174
P29894
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5U2I_1_k12
0
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s424
O28029
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C[C@H](N)C(=O)NS(O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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3WQY_1_k12
1
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6420200
P06737
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10247182
P11838
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54693711
P15090
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7FZV_1_k12
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439357
P0ABQ6
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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6Q90_3_k12
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s604
Q96VH4
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CC(=[NH+]CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O)C(=O)O
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7KWV_4_k12
1
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311
P0DTC2
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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EVQLVESGGGLIQPGGSLRLSCAASGLTVSSNYMSWVRQAPGKGLEWVSVIYSGGSTFYADSVKGRFTISRDNSKNTLYLQMNSLGAEDTAVYYCARGEGSPGNWFDPWGQGTLVTVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
7NX8_4_k12
2
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8172
P31206
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7UX0_4_k12
0
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5232593
P06213
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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2QD1_3_k12
0
-3.3
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177
P02791
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4OTS_2_k12
0
-1.5
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s164
P29473
[N+1][=Branch1][N][=CH0][Branch1][Ring2][Se][CH2][CH3][NH0][Branch1][C][H][H][Branch1][C][H][H]
CC[Se]C(N)=[NH2+]
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9NSE_4_k12
0
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P42212
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNFNSHNVYITADKQKNGIKANFKIRHNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSVLSKDPNEKRDHMVLLEFVTAAGITH
4J88_1_k12
0
-2.8
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753
O15865
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3F3Z_1_k12
0
-2.8
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753
P0A030
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FOU_1_k12
0
-3
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s480
Q12657
[CH0][Branch2][Ring2][Branch1][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=C][NH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][C@H1][CH2][CH2][Ring1][Ring1][H][SH0][Ring1][#C][=CH1][CH1][=CH1][CH0][Branch2][Ring2][O][CH0][=Branch1][C][=OH0][NH0][...
CCN1CCN(Cc2ccc(NC(=O)c3cccc(C4C=CC5=C(N4)S[C@H](NC(=O)C4CC4)N5)c3)cc2C(F)(F)F)CC1
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DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
4AGW_2_k12
1
-12
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3776
O14757
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4FTR_1_k12
0
-2.7
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12388
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2P_8_k12
0
-4.2
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226552
O60674
[CH0][Branch1][N][CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][CH2][CH3][=OH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring2][Ring1][Ring1]
CCCNC(=O)c1ccc(S(N)(=O)=O)cc1
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3RYY_1_k12
0
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753
Q09472
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5LKT_1_k12
0
-4
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176
Q32ZE1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTVFPEELIIGRTIN...
3COS_3_k12
0
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174
B2RK02
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIV...
5LGS_3_k12
0
-2.6
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6503
P43133
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
6YMS_3_k12
0
-3.9
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174
Q45219
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AELENKVAIITGACGGIGLETSRVLARAGARVVLADLPETDLAGAAASVGRGAVHHVVDLTNEVSVRALIDFTIDTFGRLDIVDNNAAHSDPADMLVTQMTVDVWDDTFTVNARGTMLMCKYAIPRLISAGGGAIVNISSATAHAAYDMSTAYACTKAAIETLTRYVATQYGRHGVRCNAIAPGLVRTPRLEVGLPQPIVDIFATHHLAGRIGEPHEIAELVCFLASDRAAFITGQVIAADSGLLAHLPGLPQIRASVAEAELENKVAIITGACGGIGLETSRVLARAGARVVLADLPETDLAGAAASVGRGAVHHVVDL...
3TZQ_2_k12
0
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174
Q8IU60
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QOR_1_k12
0
-2.2
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5280567
P11838
[CH3][CH0][=CH1][CH0][=Branch1][C][=OH0][OH0][CH0][=CH0][Ring1][#Branch1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2]
Cc1cc(=O)oc2cc(O)ccc12
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PTMVHGPCVAESEPALLTGSKQFGLSRNSHIAIAFDDTKVKNRLTIELEVRTEAESGLLFYMARINHADFATVQLRNGFPYFSYDLGSGDTSTMIPTKINDGQWHKIKIVRVKQEGILYVDDASSQTISPKKADILDVVGILYVGGLPINYTTRRIGPVTYSLDGCVRNLHMEQAPVDLDQPTSSFHVGTCFANAESGTYFDGTGFAKAVGGFKVGLDLLVEFEFRTTRPTGVLLGVSSQKMDGMGIEMIDEKLMFHVDNGAGRFTAIYDAEIPGHMCNGQWHKVTAKKIKNRLELVVDGNQVDAQSPNSASTSADTNDP...
5IK5_4_k12
0
-4.2
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753
P00760
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3A86_1_k12
0
-2.9
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s561
Q5R1W2
[NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH0][=CH0][Branch1][Branch1][CH0][Ring1][N][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H]
CC(C)Cn1c2c(c(=O)n(C)c1=O)NCN2
IdPdRpFqGlVaKdTfEpQcEvDvVvLlAvKvEqLcEvDcVlNlKpWfGfLrHpVlFvRvInAcEvLrSrGvNnRlPlLqTlVsIsMlHsTvIlFcQvEvRvDvLvLcKvTvFlKvIfPdVsDvTqLsIsTvYqLsMvTvLqEqDvHqYaHdApDpVaAlYaHrNhNqIsHlAlAsDqVlVlQsSqTlHnVnLvLcSpTqPpAqLaEpApVvFdTdDpLlElInLvAlAlInFlAlSsAnIqHlDqVgDnHpPpGlVdSdNlQvFvLcIvNvTvNvShEpLqAcLvMvYvNvDsSqSlVsLrElNvHvHsLlAvVvGsFv...
IPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDT...
1ZKN_1_k12
2
-6.8
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174
G2IQS7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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APTNLEQVLAAGGNTVEMLRNSQIGAYVYPVVAPEFSNWRTEQWAWRNSAVLFDQTHHMVDLYIRGKDALKLLSDTMINSPKGWEPNKAKQYVPVTPYGHVIGDGIIFYLAEEEFVYVGRAPAANWLMYHAQTGGYNVDIVHDDRSPSRPMGKPVQRISWRFQIQGPKAWDVIEKLHGGTLEKLKFFNMAEMNIAGMKIRTLRHAPGLEIWGPYETQEKARNAILEAGKEFGLIPVGSRAYPSNTLESGWIPSPLPAIYTGDKLKAYREWLPANSYEASGAIGGSFVSSNIEDYYVNPYEIGYGPFVKFDHDFIGRDALE...
5X1M_4_k12
0
-2.4
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