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
6422
P11609
[OH0][=CH0][Branch1][Ring1][OH0][H][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0]
O=C(O)C(F)(F)F
GdVaEwIdNpVaKfCdSdGwSfPvQvCcLqKvPvCvKvDvAvGvMaRhFdGwKiCaMdNpRrKtCiHdCgTdPdKd
GVEINVKCSGSPQCLKPCKDAGMRFGKCMNRKCHCTPK
3ODV_2_k12
0
-3.3
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131705015
P29016
[C@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C]...
CCCCCC=CCC=CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C
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2H26_3_k12
1
-8.8
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22792547
P07379
[CH2][CH2][CH0][=Branch1][C][=OH0][CH1][=CH0][CH2][CH2][C@@H1][C@@][Branch1][C][FH0][Branch1][#Branch1][C@@][Ring1][N][Ring1][#Branch1][CH3][C@@H1][Branch1][Ring1][OH0][H][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][N][CH2][C@@H1][Branch1][C][CH3][C@][Ring1][#Branch1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][CH2][OH...
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
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6NWK_3_k12
1
-12.2
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174
P00760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7RNV_1_k12
0
-2.4
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64960
P14639
[CH2][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][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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DLKLPRQRVDLVAPPFVHVHEQATKQGPKIMEFKLVVQEKKMVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVEVTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATRTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGHGHSLRYDRIYYIGEQDLYVPRDEKGNFKSYDSPGEAYSDTEEVMRKLTPTHVVFNGKAGALTGKNALNANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFSNAPETGLETWFIRGGSAGAALYKFLQPGIYAYVTHNLIEAANLGATAHFKVEGKWN...
6ZAU_3_k12
0
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s254
P50172
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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2DYK_1_k12
1
-8.1
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8172
P18031
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4BI1_2_k12
0
-3
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s750
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G3XD61
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8SYH_1_k12
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6346752
Q04771
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][Ring1][CH2][CH3][NH0][Branch1][C][H][H]
CCC(N)=[NH2+]
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5S7H_4_k12
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62551
Q970Q8
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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2PLR_5_k12
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P58154
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8FUI_3_k12
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174
P75791
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4RGK_1_k12
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s1101
Q3L887
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4M5L_2_k12
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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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3G2C_1_k12
0
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s518
P07550
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CC(C)[C@H](NC(=O)OC(C)(C)C)C1NNCO1
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2PU4_3_k12
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8172
Q5R651
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
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3F4R_1_k12
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8172
Q3YTK0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4RMU_1_k12
0
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s720
P01008
[CH2][Branch2][Ring1][=Branch1][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C[C@@H](C=C(O)C(=O)O)C(=O)O
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4DI9_2_k12
1
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8172
P00722
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5KTI_1_k12
0
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174
P23916
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ETQTDPLYPQQYYLNNTGQFGGTNNIDINAPEAWNITTGNTSVRVAVIDDGVEAHEDMAGRLLPGFTARSSAENPNRNGAPNNTNPPSTPYPNDNDSPIGHGQACAGIIAANHNGMGIRGIAPQVRIIPINIFNDWFIDQIFNGYYWMDFVRYRETVQDIANAIDAAWDTHSADILSNSWGYGTTPNSADAIVAAINRARTQGRDGRGCPVIFASGNAWGQQGVTDVAFPGNVEGVITVGAIDNRGNIWNYSQRGASMDLVAPSGGVPGNIVTTDRMGNFGYNNTNYTNTFNGTSAACPQVAGVAALMLSVRPDLTEAQV...
8EHE_2_k12
0
-2.8
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s17
O58456
[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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IDESKYVLPAGIKQCEGNFNLTEDGVACYTINGDDVTVYLDTKFAYDKATLNAKGKKAIASFVNFIKDSNISSVTVKGYASQGQTGSEFDIYNQKLSEKRAQAVADYMKQLGLDSEKIITKGFGYNDTLGGIHKSDPRNQRVEASVSAPLKEAN
6U83_2_k12
2
-5.4
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753
P0A385
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AAPANAVTADDPTAIALKYNQDATKSERVAAARPGLPPEEQHCANCQFMQANVGEGDWKGCQLFPGKLINVNGWCASWTLKAG
5WQR_1_k12
0
-2.9
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174
P00390
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6B5K_1_k12
0
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444205
P00749
[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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1OVW_1_k12
0
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446996
Q6J8F6
[CH2][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][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1W3A_1_k12
0
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s611
B9KG20
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][Branch2][H]
CC1=CNC2=C(N1)C(=O)NC(N)N2
KdWdDpYdDwLaRdCfGdEvYdTiLhNdLlNqEqKfTfLaIeMeGaIeLfNdVdTdPpSpDqGfGlSdYdNvErVlDvAsArVqRvHvAlKvEvMlRvDvElGhAhHqIeIyDeIdGeGqEdSdTcVqSdVlEvEgEsIlKrRhVvVlPsMnIlQlAsVnSqKvErVpKvLhPaIySeIyDpTdYqKdAqEvVsAvKlQsAsIvEvAsGpAhHgIeIyNeDyIqWqGlAcKpAvEpPlKnInAlElVvAcAqHvYvDvVgPaIyIeLgMeHqNaRdDdNaMqNdYdRpNdLlMvAvDvMsIlAvDsLnYvDvSsIvKvIs...
KWDYDLRCGEYTLNLNEKTLIMGILNVTPSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGESTVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGKG
3TYC_1_k12
2
-6.4
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753
P26140
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSRTVPFGDHETWVQVTTPENAQPHALPLIVLHGGPGMAHNYVANIAALADETGRTVIHYDQVGCGNSTHLPDAPADFWTPQLFVDEFHAVCTALGIERYHVLGQSWGGMLGAEIAVRQPSGLVSLAICNSPASMRLWSEAAGDLRAQLPAETRAALDRHEAAGTITHPDYLQAAAEFYRRHVCRVVPTPQDFADSVAQMEAEPTVYHTMNGPNEFHVVGTLGDWSVIDRLPDVTAPVLVIAGEHDEATPKTWQPFVDHIPDVRSHVFPGTSHCTHLEKPEEFRAVVAQFLHQHDLAAD
3NWO_2_k12
0
-3.7
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98117707
P29274
[CH0][=Branch1][C][=OH0][Branch1][O][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCCCCCCCCC(=O)OC[C@@H](O)CO
GdAdPdPpIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLpNdSvNvLnQpNdVlTlNcYvFlVvVnSlLlAsAvAlDsInAcVcGsVvLqAlIsPvFlAvIsTvIlSvTvGlFdCkAdAqClHlGvClLlFcIsAlCqFpVnLqVlLsTvQlSlSvIlFqSsLlLlAvIsAlIvDlRlYlIcAcIlRpIpPvLvRcYnNpGvLvVrTdGpTvRvAsKvGvIsIsAvIvCsWsVvLvSsFcAcIlGsLsTvPlMsLvGpWqNwNlClGvQpPaKpEvGvKqNcHpSvQvGv...
GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVADLEDNWETLNDNLKVIEKAD...
5JTB_5_k12
0
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8117
Q03045
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MEPFRIVIPQADLDDLHRRLDATRWPSEIPGTGWSRGVPLDYLKELVGYWRDGYDWRAAEDRLNTVPQFTTEIDGTNVHFMHIRSAEPDALPMIITHGWPGSVAEFLDVIDPLTNPRAHGGDPADAFHLVIPSLPGFGFSGPTPEPGWNLPRVASAWAELMRRLGYSRYAVQGGDLGAWTSLTLSGVDHEHVVGTHVNFLITPPSGDPADLAGLGEQDLARLQLLAEFGAEGSGYMKIQSTRPQTLSYSLTDSPVGQLAWVVEKFMEWGDTDKSPEDAVDRDRLLTNVMIYWLTATAGSSAHFYYEISDVLPTAPTPPPP...
5F4Z_4_k12
0
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174
P31224
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GDSDFVVVANRLPIDLWKRSPGGLVTALEPLLRRRRGAWIGWPGIPDSDEDPIVDGDLVLYPVRLSADDVAQYYEGFSNATLWPLYHDVIVKPIYNRQWWERYVEVNRRFAEATSRAAARGATVWVQDYQLQLVPKMLRELRPDLTIGFFLHIPFPPVELFMQLPWRTEITDGLLGADLVGFHLPGGAQNFLFLARRLVGANTSRASVGVRSKFGEVQIGSRTVKVGAFPISIDSADLDRQARQRSIRQRARQIRAELGNPRRILLGVDRLDYTKGIDVRLQAFAELLAEGRVNREDTVFVQLATPSRERVEAYRLLRDD...
5K42_2_k12
0
-3
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8172
O00757
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3E59_1_k12
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7H78_2_k12
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967
P0ACP9
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cc(=O)[nH]c(=O)[nH]1
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4LS1_2_k12
1
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s572
Q96EP0
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CN1CC(c2ccc(C(=O)O)c(CCC(=O)c3c(F)cc(C4=CNNC4)cc3F)c2)=CN1
NdGaIdDaCqPpKpCpKgFdSgYdAhLnAfRaGvGlChMqHwFdHaCdTpQvCpRrHfQiFaCgSsGqCqYnNfAgFfYdAdKaNlKgCdPpEdPdNpCdRpVrKnKrShLgHgGtHdHaPfRcDlCgLcFvYnLqRlDpWpTfApLvRlLlQvKvLlLcQvDvNvNvVhMdFdNfTqEaPaPpApGcGqGaCaRaVdIfEhQdKdEpVdPnNvGdLdRdDtEhAgCpGsKhEdTdPdArGrYlAhGrLhCdQrAsHvYsKsEvYvLsVsSlLsIcNlAqHaSvLrDdPsAlTvLpYdEqVpEvEvLlEqTvAvTcEcRs...
NGIDCPKCKFSYALARGGCMHFHCTQCRHQFCSGCYNAFYAKNKCPEPNCRVKKSLHGHHPRDCLFYLRDWTALRLQKLLQDNNVMFNTEPPAGGGCRVIEQKEVPNGLRDEACGKETPAGYAGLCQAHYKEYLVSLINAHSLDPATLYEVEELETATERYLHVRPQPLAGEDPPAYQARLLQKLTEEVPLGQSIPRR
6KC6_1_k12
2
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446996
O60885
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTLLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
4LBK_2_k12
0
-4.2
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753
O60885
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5M7V_2_k12
0
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174
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7MS7_2_k12
0
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s665
P13513
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5HSA_1_k12
1
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s85
G2QG48
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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[nH]c(=O)[nH]c(=O)c1N2
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AAIDECLKNAKVPVTARNSTEWKTDASPFNDRLPYTPAAIAKPATVEHIQAAVLCAAEVGVKANPKSGGHSYASFGLGGEDGHLVVELDRMYNVTLDPETHIATVQPGARLGHIATVLYEEGKRAFSHGTCPGVGVGGHSLHGGFGFSSHSHGLAVDWITSADVVLANGSLVTASETENPDLFWALRGAGSNFGIVASFRFKTFAAPPNVTSYEINLPWTNSSNVVKGWGALQEWLLNGGMPEEMNMRVLGNAFQTQLQGLYHGNASALKTAIQPLLALLDANLSSVQEHDWMEGFRHYAYSGEIDITDPGYDQSETFYS...
5K8E_4_k12
1
-11.8
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753
P16094
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
3RL9_1_k12
0
-3.4
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s857
O32823
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5MIQ_2_k12
1
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6572510
P11172
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7OQK_1_k12
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142959910
P21836
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O=CC1=CNc2ccccc2N1
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4NEC_1_k12
2
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753
Q9KHI5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5UHT_1_k12
0
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176
P30656
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4N7S_1_k12
0
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753
P43405
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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YLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELL...
5LMB_2_k12
0
-3.3
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174
Q5TJG6
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Q460N3
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CCCC(=O)OC[C@H](O)CO
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GGRFKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQAQAINNERKASKVLGIVFFVFLIMWCPFFITNILSVLCEKSCNQKLMEKLLNVFVWIGYVNSGINPLVYTLFNKIYRRAFSNYLRCNADLEDNWETLNDNLKVIEKADNAAQVKDALTKMR...
6BQG_1_k12
0
-3
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s40
P0A0K7
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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6S0C_1_k12
2
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s642
P79800
[ClH0][CH0][=CH0][Branch2][Ring1][#Branch1][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][=CH0][Ring1][N][Ring1][#Branch1][CH1][=CH0][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][P][NH0][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][CH2][CH2...
CCC(=O)N1CCN(C2=C3CC(Cl)=C(C4=C(C)C=CC5NNC=C45)C=C3NCN2)CC1
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7RP3_2_k12
1
-10.7
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6427115
Q02899
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4GBU_1_k12
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s741
P0DOX5
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2V8X_1_k12
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7T0Y_1_k12
0
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753
897361
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdQdIdTdLvWpKdRfPqLwVwTwIkRdIfGpGrQdLiKdEiAeLgLeNdTaGpAdDaDaTwVeLaEeEdMdNdLdPdGdKdWwKdPwKdMwIdGaGdIpGvGgFiIdKiVwRtQkYdDaQqItPwImEaItCnGnHrKiAdItGtTiVyLtVyGyPpTdPpVgNgIyIhGyRdNvLvLcTvQvIrGpCdTdLdNdFd
PQITLWKRPLVTIRIGGQLKEALLNTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
4OBK_1_k12
0
-3.2
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174
O57947
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMvSvVdKdKdPdKdRdDdDqSpKcDlLlAvLlClSvMvIlLlTvEvMlEcTpHdEpDlAlWvPvFaLaLdPwVdNdLvKvLpVdPpGpYlKpKvVqIlKpKdPtMaDgFsSvTvIlRvEvKcLsSvSpGvQvYdPpNgLnEvTvFsAvLvDrVvRvLsVnFlDvNsCqEpTvFpNdEdDcDpSdDsIsGnRvAsGsHvNvMsRvKvYsFsEvKvKsWvTvDvTvFpKd
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PD6_1_k12
0
-2.9
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753
P0DV45
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdGdAwAdPaAaGfGaEaVeReReVfTeMkYeAwEdRdLdApGpGrQaMiGfYiGeLrEdKpGpKdAgSaIfPqGgPdLeIaEeLgNeEaGnDyTkLyHkVyEwFyEfNyTqMdDqVaPkVkSfLkHaVkHpGqLwDdYfEdIlScSrDrGgTfKvQvNsKpSnHiVaEhPhGgGgTiRdTiYgTmWtRhTwHhEpPwGdRaRdApDvGrTdWiRrAhGtSsAfGaYkWiHkYmHfDiHqVpVpGpThEnArGcTqGsGnIlRlNrGrLgYmGhPiVyIgVyRdRyKtGgDhVdLdPfDpAeTeHdTeIwVeFaNeDpMl...
AGAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEAGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHHWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDP
7PUH_1_k12
0
-4.3
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37851
P50120
[N@+1][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][SH0][H]
C[N+](C)(C)CCS
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2XZ6_1_k12
0
-2.6
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9895503
P03367
[C@@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][Branch2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH2][OH0][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][CH3][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring2][=Branch1][NH0][CH2...
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3NLS_3_k12
1
-13.2
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y4T_4_k12
0
-3.4
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89149598
F8WCM5
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O=CCC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
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GIVEQCCTSICSLYQLENYCNFVNQHLCGSHLVEALYLVCGERGFFYTPK
4AKJ_2_k12
0
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445184
P75063
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3LL2_2_k12
0
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168355698
Q49729
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C[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(F)cc3)CCC(=O)N21
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8E71_2_k12
1
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753
C8Z852
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LVPTVIEERAFDIYSRLLKERIVFLNGEVNDHSANLVIAQLLFLESEDPDKDIYFYINSPGGMVTAGMGVYDTMQFIKPDVSTICIGLAASMGSLLLAGGAKGKRYSLPSSQIMIHQPLGGFRGQASDIEIHAKNILRIKDRLNKVLAHHTGQDLETIVKDTDRDNFMMADEAKAYGLIDHVIESREA
3P2L_2_k12
0
-3.6
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101359
P33334
[CH1][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH0][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=Branch1][C][=OH0][OH1]
O=C(O)CCC(=O)c1ccc(F)cc1
GdAaMaNeSdSvNcYpAcEvLlFaNdNpDfIfKeLkFeVkDeDlTpNfVqYwRaVwTdVwHdKaTdFpEvGgNdViAdTiKdAtIaNkGgCwIiFwTiLaNsPlKqTqGqHkLtFwLtKkIiIrHhTvSvVvWcApGpQhKpRpLvSvQlLvAsKlWlKvTsAlElEvVvSlAvLvVlRvSpLdPpKvEvEnQhPgKqQeIyIeVyTaRdKcAsMsLqDvPsLnEcVvHsMcLvDvFpPvNrIrAhIyRyPyTyEpLdRnLfPlFvSvAlAvMcSlIqDpKvLsSvDvVvVnMrKpAdTpEdPtQdMtVdLiFaNrIqYq...
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7FNO_1_k12
0
-4.7
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EHLLRPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPTKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSKGQNVTEEECLEKVRLFLVNYTATIDVIYEMYTRMNAELNYKV
1WBE_2_k12
0
-2.7
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64689
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679
P37508
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8HV9_3_k12
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8117
P00338
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7M2N_4_k12
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s14
P00396
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7TIE_5_k12
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679
Q95460
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5U72_1_k12
0
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12000813
Q03591
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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4ZH1_1_k12
2
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174
Q59771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SIDSALNWDGEMTVTRFDSMTGAHFVIRLDSTQLGPAAGGTRAAQYSNLADALTDAGKLAGAMTLKMAVSNLPMGGGKSVIALPAPRHSIDPSTWARILRIHAENIDKLSGNYWTGPDVNTNSADMDTLNDTTEFVFGRSLERGGAGSSAFTTAVGVFEAMKATVAHRGLGSLDGLTVLVQGLGAVGGSLASLAAEAGAQLLVADTDTERVAHAVALGHTAVALEDVLSTPCDVFAPCAMGGVITTEVARTLDCSVVAGAANNVIADEAASDILHARGILYAPDFVANAGGAIHLVGREVLGWSESVVHERAVAIGDTLN...
1BW9_1_k12
0
-2.9
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11036532
A0A0H2VAQ6
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
LdCfTdRdDdYlKcIvTqQqVnLvFlPlLvLlYlTvVvLlFlFvVlGlLcIvTlNlGvLvAvMqRvIlFlFvQpIdRdSdKpSdNlFlIsIvFlLlKnNlTlVsIvSlDlLnLlMqIsLvTlFsPvFlKvIsLcSvDrAnKvLnLvRnTvFlVsCnQqVqTsSvVlIsFnYlFlTsMlYlIlSnIlSqFsLlGlLvInTlIvDvRvYlQvKvTqTvRpPdFpKpTdKpNcLpLvGvAsKvIvLvSnVvVvIsWnAvFvMsFcLvLlSsLvPcNsMrIpLpKvSdEvFvGnLvVvWsHvEvIvVsNvYvIvCsQlVvIsFn...
LCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPFKTKNLLGAKILSVVIWAFMFLLSLPNMILKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLNPFIYFFLCKSFRNSLISMADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPK...
4NTJ_2_k12
2
-6.5
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753
P97438
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PCCELITNISIPDDKAQNTLSEIEDAISNILGKPVAYIMSNYDYQKNLRFSGSNEGYCFVRLTSIGGINRSNNSLLADKITKILSNHLSVKPRRVYIEFRDCSAQNFAFSGSLFGGSPCCELITNISIPDDKAQNTLSEIEDAISNILGKPVAYIMSNYDYQKNLRFSGSNEGYCFVRLTSIGGINRSNNSLLADKITKILSNHLSVKPRRVYIEFRDCSAQNFAFSGSLFGG
2WKB_1_k12
0
-2.7
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753
Q9BY41
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OCC(O)CO
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6PM8_1_k12
0
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445318
P18886
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CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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2DEB_3_k12
0
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67616724
P0DTD1
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Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)n(O)c2ccccc2c1=O
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6ZFU_3_k12
1
-10.2
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s439
B0K2C3
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CN1CC(CNC2=CC(OC[C@H]3C[C@@H]3C3C=CC=CN3)NC3C=CNN23)=CN1
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5DH5_1_k12
1
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s55
226005
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2IY8_2_k12
1
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444205
Q8GTB6
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3VTE_1_k12
0
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439230
Q12208
[C@@][Branch1][C][CH3][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
C[C@@](O)(CCO)CC(=O)O
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DSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIENVIGTFELPYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGGFTTSSSAPLMHAQVQIVGIQDPLNARLSLLRRKDEIIELANRKDQLLNSLGGGCRDIEVHTFADTPRGPMLVAHLIVDVRDAMGANTVNTMAEAVAPLMEAITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFSGEAVIEGILDAYAFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGHYGSLTTWEKDNNGHLVGTLEMPM...
1QAY_1_k12
0
-4.7
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s435
Q9Y233
[CH0][Branch2][Ring1][S][NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][CH1][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][=CH1][NH0][Branch1][C][H][NH0][Ring1][O][CH3][H][=CH1][CH1][=CH0][CH0][=Branch1][Branch1][=CH1][Ring2][Ring1][=Branch1][NH0][Branch1][C][H][C@H1][Branch1][=Branc...
CN(C)C(=O)C1=CNN(C)C1C(=O)Nc1ccc2c(c1)N[C@H](c1ccccc1)N2
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SDW_1_k12
1
-9.5
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s143
P09772
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][O...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
GdMwIaReVeMeAeTeGdVaFqDqIpLdHdLvGqHvIvHqYqLlKvEvSrKcKvLvGiDpEaLyVeVyVeVhAeRaDqSvTrAvRvNvNvGvKdIrPrIpFdDhErNvSvRsLqAvLvIvScEpLdKpVsVhDpRyAyIyLyGdHdEvGpDpMpMvKvTvVcIvEvVrKlPhDqIeIyTeLaGeYqDpQdKpFdDdEvAvEvLvQqSvKvInNvKvLvGvIhThVhKhIyVyRyIgSdKgYdDd
GMIRVMATGVFDILHLGHIHYLKESKKLGDELVVVVARDSTARNNGKIPIFDENSRLALISELKVVDRAILGHEGDMMKTVIEVKPDIITLGYDQKFDEAELQSKINKLGITVKIVRISKYD
3GLV_1_k12
1
-8.1
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8172
P0C186
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
MdVaTeVeAfVwPeKaEdRdApPdGlEfRlRaVtAqLaVaPlEvVlVlAlRvLlVvKvGlGaAyReVyReVyEeRqGcArGnEvGlAqYpHhPhDpEvAsYnQvEvAsGpAyEhVyVdEhRpGlEcLrLaKdGpAhHqLeLyFeTyVaQePqPdPdElDsLvIlQvAsLhEdPpGnAhIeVyVeGyFaVyQpPcHpKvNpLvEvLsVlRvAsLnQlAvKsKqAhTwVyIfAhMlEvLlIfPdRpIdTpRvAqQvSlMqDrAlLvSlSqQlAlTlVlAqGlYlLvAlAlIvHvAqAcRvLlSfPpRaFqFqPaMwLdTdTd...
MVTVAVPKERAPGERRVALVPEVVARLVKGGARVRVERGAGEGAYHPDEAYQEAGAEVVERGELLKGAHLLFTVQPPPEDLIQALEPGAIVVGFVQPHKNLELVRALQAKKATVIAMELIPRITRAQSMDALSSQATVAGYLAAIHAARLSPRFFPMLTTAAGTIRPAKVMVMGVGVAGLMAIATAKRLGAQVFAYDVRKAALEQALSLGAKPIELPISAEGARELTEEEKRIQHEALRDHVAGMDVLITTAQVPGRRAPILLTEDMVERLKPGTVVVDLAAESGGNCVLTKPGEVVEVRGVRVYGPLNLPSELSVHASE...
4J16_4_k12
0
-3.5
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9965330
P43166
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][=Branch2][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][NH0][Branch1][S][C@H1][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][Branch2][=OH0][CH0][Ring2][Ring1][Ring1][=OH0]
Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O
NdFaDdTqSaLqPlTvSvHlTpYlLpFaHdGaRdTdLdHdDdDaDfSdCwQdVqIfPaVeLdPpQpVdMdMdIaLaIfPaGfQaTkLdPkLfQkLdFaHdPvQvEvVvSvMcVqRvNcLcIvQpKpDrRqTkFhAwVyLaYvSvEvAtQqFkGtTfTiAwEhIwYhAdYwRdEfEdQcDpFpGnIgEtImViKiVtKmAtIgGtRhQfRiFwKsQcAdKgVtQtItLhPaEqCdVdLdPdSqTpMcSvAvVvQdLdEpSvLlNvKvCvQcIdFdSvYcKvWvWvQvKvYvQlKcRnKnFvHvCsAcNvLvTdSdWdPdRs...
NFDTSLPTSHTYLFHGRTLHDDDSCQVIPVLPQVMMILIPGQTLPLQLFHPQEVSMVRNLIQKDRTFAVLYSEAQFGTTAEIYAYREEQDFGIEIVKVKAIGRQRFKQAKVQILPECVLPSTMSAVQLESLNKCQIFSYKWWQKYQKRKFHCANLTSWPRWLYSLYDAETLMDRIKKQLREWDLPSNPIDFSYRVAACLPIDDVLRIQLLKIGSAIQRLRCELDIMNKCTSLCCKQCQETEITTKNEIFSLSLCGPMAAYVNPHGYVHETLTVYKACNLNLIGRPSTEHSWFPGYAWTVAQCKICASHIGWKFTATKKDM...
6UML_1_k12
1
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985
O95696
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6OMW_2_k12
1
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s612
Q9H477
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1EC1_1_k12
1
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5288834
O35492
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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6Z5D_2_k12
0
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679
P42556
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMfLqNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCgViLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGsSgPgSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYpDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7GK1_1_k12
0
-1.9
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753
P29476
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVI...
4JTW_1_k12
0
-4.1
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176
Q8DIF8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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AVPRGSHMMIRYVDLDAAEGAALDELTRSVLRDHGASSSPSLLDDLSLVAHRMPPRLIRELRRFRTAEEASCLVVRGLPVDDRRLGPTPLDWREPPREPESEVHEVFLTLATAHLGDIFGWSTLQNGRLVHDVLPVPSHENDQSGHGTVELAWHTEDGFHPYRCDYLLLLGLRNHDAVPTGVAGVDQVVLSDEHREVLSQPRFLIRPDTEHLRHARTLAADRGSPHAVQLMQDEPEPCAVLFGHPDRPYLRIDPAFMSPLPGDPEAAAALEALTAELQRNLTDVVLSPGDLLVIDNYRVVHGRAAFKARFDGTDRWLKKA...
6DAW_1_k12
0
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57449
Q9PPB4
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCC[C@@H](N)C(=O)O
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HHHHHHGSMDKNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESATLTHEEHRTCIEIAVETCKGTKVKVLAGAGSDATHEAVGLAKFAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTIIKLFRDCENIYGVEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGFKNIIIGAMTALITPF...
7KKG_6_k12
0
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6503
P07550
[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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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
7SV1_1_k12
0
-3.6
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753
Q8PVT6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RFU_1_k12
0
-2.7
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