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
4745321
C7C422
[CH1][=CH0][Branch1][S][CH2][N@@+1][Branch1][C][H][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][CH1][=CH0][OH0][CH2][OH0][CH0][Ring1][Branch1][=CH1][Ring2][Ring1][C]
c1cc2c(cc1C[NH2+]C1CCCC1)OCO2
GdHvMdGpAvApAvKvKvGvSvEvQvEvSvVvKvEvFvLlAvKvAqKlEvEqFlLvKvKcWlEvSpPdSdQaNdTpAdQdLdDvHqFwDdRwIdKaTfLqGaTdGdSqFfGgRtVwMtLwViKaHgKpEpTpGrNaHiYwAiMkKtIkLgDfKvQvKsVqVpKdLpKlQsIlEvHlTvLvNqEqKrRsInLqQrArVhNdFaPpFqLaVwKhLfEdFhSwFyKaDaNqStNiLtYmMtViMtEhYdVaPqGqGaEfMqFvSvHvLlRlRvIvGqRaFdSaElPvHqAlRlFlYqAlAlQvIvVlLvTvFlEvYnLqHvSs...
GHMGAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFK...
5N37_2_k12
1
-7.2
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1491
P00438
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring1][N][OH0][H]
O=C(O)c1ccc(O)cc1O
MdKeTfQaVeAeIeIeGaAlGaPlSlGrLlLlLlGcQlLlLcHvKvAlGvIgDaNyVaIyLeEaRqQaTdPlDvYvVnLlGvRdIfRpAdGwVkLaEfQvGvMlVvDvLsLcRvEsAsGvVqDcRpRvMcAvRpDfGkLaVwHdEqGwVaEwIeAaFeAdGqQdRiRfRiIqDrLlKcRvLlSqGpGgKtTtVmTiVtYaGtQsTsEvVsTsRvDsLsMvEvAvRvEvAvSvGvAgThTyVhYhQnAwAaEdVwRdLwHaDdLlQaGdEqRkPiYkViTwFtEdRdDpGhEdRiLdRiLyDiCyDrYfIyAeGyCaDhGa...
MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREASGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLTEKVEDWSDERFWTELKARLPAEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREG...
1PBB_2_k12
2
-6.7
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s543
O07529
[NH0][Branch1][P][CH2][CH2][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][Branch2][Ring1][Branch2][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][=N][OH0][C@H1][Branch1][Ring1][CH2][CH3][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][=C][CH1][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=...
CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)C2Nc3ccccc3O2)c1)C(=O)O
MdTdAdDdLlKvSvLlAlKvRlIlYlEvAlYlLvKvNqFdNlMdNfKlVvKvAlRvVvIqLvSvGdSdNpNlPrPaFqVeIaHeDaMpEvTsLvCvMvAcEcKcTvLqVvAvKvLqVpApNpGdIvQpNrKdEdAsElVlRsIvFlHvCqCvQqCvTvSlVvEsTqVlTvEsLlTlEsFsAlKvAsIqPpGlFlAvNvLdDdLpNvDqQnVvTqLlLsKlYlGqVsYqElAlIvFlAlMrLqSlSsVqMdNdKpDfGfMgLaVgArYsGrNnGhFtIyTgRlEvFrLlKcSpLdRdKpPpFsCsDvIqMcEpPvKsFnDv...
MTADLKSLAKRIYEAYLKNFNMNKVKARVILSGSNNPPFVIHDMETLCMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY
6KB4_2_k12
1
-10.4
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O95461
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7Q99_1_k12
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s488
P21954
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2QFV_1_k12
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s646
P00326
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1U3W_1_k12
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3776
Q6DN04
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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7XTX_1_k12
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174
P48827
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6NT0_2_k12
0
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10477723
P00519
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2HZ0_1_k12
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445184
P01857
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4KU1_4_k12
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447053
P36897
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1LEG_1_k12
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s132
P12998
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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SWQEKINAALDARRAADALRRRYPVAQGAGRWLVADDRQYLNFSSNDYLGLSHHPQIIRAWQQGAEQFGIGSGGSGHVSGYSVVHQALEEELAEWLGYSRALLFISGFAANQAVIAAMMAKEDRIAADRLSHASLLEAASLSPSQLRRFAHNDVTHLARLLASPCPGQQMVVTEGVFSMDGDSAPLAEIQQVTQQHNGWLMVDDAHGTGVIGEQGRGSCWLQKVKPELLVVTFGKGFGVSGAAVLCSSTVADYLLQFARHLIYSTSMPPAQAQALRASLAVIRSDEGDARREKLAALITRFRAGVQDLPFTLADSCSAIQ...
8DLE_3_k12
2
-5.3
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445395
P00327
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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1RCF_1_k12
1
-11.2
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3777159
Q498M4
[C@@][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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VASIKVIGIGGAGNNAVNRMIEAGVQGVEFIVANTDAQIISVSKSKNKIVLGKETSKGLGAGANPDVGRQAAIESAEEIKDALKGADMVFVAAGMGGGTGTGAAPIIAKLAREQGALTVGIITTPFSFEGRARNSYAIQGTEELRKHVDSLIIISNDRLLEVDNILRQGVQTITDLIAVPSLINLDFADIKTVMKNKGNALFGIGIGSGKDKAIEAANKAIISPLLEASIRGARDAIINVTGGNTLTLNDANDAVDIVKQAIGGEVNIIFGTAVNELDDEMIVTVIATGVASIKVIGIGGAGNNAVNRMIEAGVQGVEFI...
7YSZ_2_k12
0
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7036
P03437
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NC(c1ccccc1)c1ccccc1
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7GQB_1_k12
2
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94214
P01902
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CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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4DDN_1_k12
2
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s1036
P29473
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s736
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5288834
P31947
[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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2CC3_1_k12
0
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8200
P29473
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4R7U_3_k12
0
-3.5
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92111
Q16881
[CH1][=Branch2][Ring2][Ring1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@][Ring1][=Branch2][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branc...
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5ZZN_2_k12
1
-10
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s921
O13842
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8P0F_1_k12
1
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8117
P00751
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6VDX_1_k12
0
-3.2
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177
P04191
[CH1][=Branch1][C][=OH0][CH3]
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5A3Q_1_k12
0
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s63
P09960
[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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1YJS_2_k12
2
-6.4
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s649
P24941
[CH0][Branch1][#C][CH1][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][=CH1][Ring2][Ring1][=Branch2]
Oc1ccc(C=Cc2cc(O)cc(OS(O)(O)O)c2)cc1
CdPqLeMkVeKaVeLaDeApVvRvGrSaPaAqIfNfVwAkVkHwVkFfRfKqAdApDvDgTdWtEhPtFqAfSiGdKtThShErSrGnEmLdHpGdLgTdTdEqEvEsFpVeEwGtIkYmKkViEwItDqTvKqSvYsWvKvAvLvGvIdSgPaFdHdErHtAdEiVdViFdTtAaNqDpSvGhPgRkRhYkTyIwAyAkLyLdSdPrYhSdYmSdTiTdAiVdViTgNdPdCdPqLeMkVeKwVeLaDeApVvRvGgSaPaAqIfNfVkAkVkHwVkFfRfKqAdApDvDrTdWtEhPtFqAfSiGdKgTaShErSrGn...
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
5AL0_1_k12
2
-6.2
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4697633
P00734
[CH0][Branch1][=C][CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][NH0][Branch1][C][H][H][H][=OH0][=CH1][CH1][=CH0][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][ClH0][OH0][Ring2][Ring1][Ring1]
NNC(=O)c1ccc(-c2ccccc2Cl)o1
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AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHD
2P9A_1_k12
1
-8.6
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222656
P19491
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)C[C@H](O)C(=O)O
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VDVVMAPCSPVECRTAVVIDVLRATSTIVTALSNGASGVIPVKTIEEALEKKKEGVLICGERNAQKPKGFNLGNSPLEYRKEKISGKTIVLTTTNGTQVIEKIRSEEIIAASFLNLSAVVEYLKSKEDILLVCAGTNGRFSLEDFLLAGAIVKRLKRNDLGDGAHAAERYFESVENTREEIKKHSSHAKRLISLGFENDIEFCTTEDLFKTVPALVNGVFILKE
2YZO_1_k12
2
-5.7
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154702631
P42527
[OH0][Branch2][Ring1][=C][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][...
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC
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EVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSLENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATPDIPAHLWYFGLIGTCL
6O8V_2_k12
2
-6.1
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753
P29474
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NH5_1_k12
0
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s540
P60016
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3GR6_1_k12
1
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174
A5F8G9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5IDT_2_k12
0
-2.2
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s626
Q460N5
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444205
Q9JJX7
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5W6R_1_k12
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753
Q8C9A2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ERPPEETLSLWKGEQARLKARVVDRDTEAWQRDPSFSGLQKVGGVDVSFVSVRACASLVVLSYPELKVVYEDSRMVGLKAPYVSGFLAFREVPFLVELVQRLQEKEPDLMPQVVLVDGNGVLHQRGFGVACHLGVLTELPCIGVAMKLLQVDGLENNALHKEKIVLLQAGGDTFPLIGSSGTVLGMALRSHDHSTKPLYVSVGHRISLEVAVRLTHHCCRFRIPEPIRQADIRSREYIRRTLG
6OZQ_2_k12
0
-3.5
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174
Q9NVV4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KTFTEVQTERLEQADRSVLIKCPSKLNEKKLLQYLSSHGKIDNYFFFENRGIHALIEFSEKSSVASLQAVTGIPKAAEHHVVPYKSRLFTFTLKNPGSQAAEERPVKISPQSHIPVNELIPKLCHADSISSQMYILLNEYQLTEENIKLRYLACSLVRDFARAYFPDSTVKPFGSSVNTFGKLGCDVDMFLDFHKKGPFEMEYQMKRLPSERLATQKILSIIGDCLDNFGPGYSSVQKILNARCPLVKFSHQPTGFQCDLSVSNSIAIRCSELLYIYGCLDPRVRALVFSLRCWARVHGLTNSVPGTWITNFSLTMMIMF...
5A2W_1_k12
0
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s919
P49327
[CH1][=Branch1][=N][=CH1][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][PH0][Branch1][Ring1][OH0][H][OH0][CH3]
CCCCCCCCC=CCC=CCCCCCP(O)OC
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NLRSLLVNPEGPTLMRLNSVQSSERPLFLVHPIEGSTTVFHSLASRLSIPTYGLQCTRAAPLDSIHSLAAYYIDCIRQVQPEGPYRVAGYSYGACVAFEMCSQLQAQQSPAPTHNSLFLFDGSPTYVLAYTGSYRAKLTPGCEAEAETEAICFFVQQFTDMEHNRVLEALLPLKGLEERVAAAVDLIIKSHQGLDRQELSFAARSFYYKLRAAEQYTPKAKYHGNVMLLRAAAGADYNLSQVCDGKVSVHVIEGDHATLLEGSGLESIISIIHSS
3TJM_1_k12
1
-7.8
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Q8CTG8
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3R00_2_k12
0
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679
Q9UNA4
[OH0][=S@@][Branch1][C][CH3][CH3]
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7H4G_1_k12
0
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8117
Q9Y365
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3CLQ_1_k12
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s705
P15121
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COc1ccc(C(=O)CC2=C(Cl)CNC=C2Cl)c(OCC(=O)NCc2ccccc2)c1OC
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4WCU_1_k12
1
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444205
P00734
[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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4BOH_1_k12
0
-4.4
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137088
Q8VDF2
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
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3FDE_1_k12
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69048
O60260
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174
Q05343
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5VZ8_1_k12
0
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753
P32120
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RVFKKSSPNCKLTVYLGKRDFVDHLDKVDPVDGVVLVDPDYLKDRKVFVTLTCAFRYGREDLDVLGLSFRKDLFIANYQAFPPTPNPPRPPTRLQERLLRKLGQHAHPFFFTIPQNLPCSVTLQPGPEDTGKACGVDFEIRAFCAKSLEEKSHKRNSVRLVIRKVQFAPEKPGPQPSAETTRHFLMSDRSLHLEASLDKELYYHGEPLNVNVHVTNNSTKTVKKIKVSVRQYADICLFSTAQYKCPVAQVEQDDQVSPSSTFCKVYTITPLLSNNREKRGLALDGKLKHEDTNLASSTIVKEVLGILVSYRVKVKLVVSR...
5TV1_1_k12
0
-2.9
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6184
P02699
[CH2][Branch1][Ring2][CH2][CH1][=OH0][CH2][CH2][CH3]
CCCCCC=O
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8A6C_4_k12
0
-2.6
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444205
P19483
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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6RHR_1_k12
0
-4.1
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81462
P9WPY1
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OCCN(CCO)C(CO)(CO)CO
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3Q58_1_k12
2
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s171
P01861
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=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@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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3GRR_1_k12
1
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s709
P08263
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1ZBG_1_k12
1
-9.4
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AMGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKV...
3TZB_2_k12
1
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13223182
P0DTC9
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NC1Nc2ccccc2N1
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LDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVR...
7DQL_2_k12
2
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57345918
P52895
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C=CCN(Cc1ccccc1C(=O)NCC1CCCCC1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
4CEZ_1_k12
1
-8
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s595
Q9KB30
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6S51_2_k12
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174
Q86X55
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7PPY_2_k12
0
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s251
Q8TMG0
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5TGD_1_k12
1
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284
P0DTC1
[CH1][=Branch1][C][=OH0][OH0][H]
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56928042
Q9GTW8
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CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(=O)O)c1
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3TFV_1_k12
1
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64960
O67648
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7WW8_2_k12
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8064
P25321
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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7DRK_2_k12
0
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753
O34453
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UGC_3_k12
0
-3.2
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45112373
Q9UKK9
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165430605
P06276
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7Q1M_3_k12
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8200
Q5HI96
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5J8N_1_k12
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s49
P58380
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D4GUF6
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3PO0_1_k12
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6054
P06276
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OCCc1ccccc1
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ASPFRLASAGEISEVQGILRTAGLLGPEKRIAYLGVLDPARGAGSEAEDRRFRVFIHDVSGARPQEVTVSVTNGTVISAVELDTAATGELPVLEEEFEVVEQLLATDERWLKALAARNLDVSKVRVAPLSAGVFEYAEERGRRILRGLAFVQDFPEDSAWAHPVDGLVAYVDVVSKEVTRVIDTGVFPVPAEHGNYTDPELTGPLRTTQKPISITQPEGPSFTVTGGNHIEWEKWSLDVGFDVREGVVLHNIAFRDGDRLRPIINRASIAEMVVPYGDPSPIRSWQNYFDTGEYLVGQYANSLELGCDCLGDITYLSPVI...
5ZPN_1_k12
2
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444848
O00757
[C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
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3IFC_3_k12
2
-6.2
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s194
P37472
[CH0][Branch2][Ring1][Branch2][CH1][=CH1][C@H1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch2][Ring1][S][C@@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][C@H1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H]...
CC1=C[C@@H](C=CC2=CC([C@@H](CN)C[C@@H]3C=C(C)C=C(N)N3)=CNC2)NC(N)=C1
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4CTX_3_k12
1
-10.4
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1135
Q28943
[CH3][CH0][=CH1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][=Branch2][=OH0]
Cc1c[nH]c(=O)[nH]c1=O
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8F5W_2_k12
2
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971
P49844
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)C(=O)O
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6KKH_2_k12
0
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3034794
P10121
[C@H1][Branch1][=N][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring1][CH1][=OH0][OH0][H][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
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3UJH_1_k12
2
-6.7
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12374
P0C0Y9
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
KdEdTdAlAqArKlFcEcRlQfHaMeDdSqSvTdSlSdSdSqNcYpCpNqQvMsMcKvSvRsNpLvTpKpDpRhCnKdPfVkNgTkFyVfHnEhSdLqAvDqVqQfAcVqCqSvQaKaNfVdAaCfKpNvGgQdTgNqCkYgQkSdYpSfTwMtSkImTwDmCwRgEfTdGpSpSaKdYpPpNrCtAhYtKgTiTdQiAdNtKfHiIwImVfAgCwEdGdNvPvYtVgPgVrHgFtDrAdStVd
KETAAAKFERQHMDSSTSSSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
3EV1_1_k12
0
-3
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6386
Q8TWR2
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
MdKaAaVeLeFeDeIpDdGpTaIfLkThElEvPlLlIvMvLvFcLlPlQvVqYlDvKqLlScRvKvLvGvIhShKsDvEvAsRvEvRvFlLvSvEvIlLvGvRqRpDpShYlDcWnHqDeWpNvFvFsFcKvLvFsDpLhDpLdKdYvElEvLsLcEvRvYcPvHvKsLmQgVgYdPpDqTrIpPvTlLlEvWlLcRvDvTlGrYhKaLyGeIyVqTaSsGhPeKvYcQvRlLvKnLcKvLsTvGvLnLnDvYsFhDpVyVyIdTyRcDhDvVqNvAdIaKfPlEpPqKvIsFvLvYvTtIvEvRsLvGvVdEqPlGdEv...
MKAVLFDIDGTILTEEPLIMLFLPQVYDKLSRKLGISKDEARERFLSEILGRRDSYDWHDWNFFFKLFDLDLKYEELLERYPHKLQVYPDTIPTLEWLRDTGYKLGIVTSGPKYQRLKLKLTGLLDYFDVVITRDDVNAIKPEPKIFLYTIERLGVEPGEAVMVGDSLSQDVYGAKSVGMTAVWINRNGDRGYNMADYEIRTLYELRKILGGERV
4YGQ_1_k12
0
-3.4
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444655
P37355
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
IdVaGqGfYaTfCpGdAqNlTpVqPqYqQwVkSfLkNdSqGpYhHtFfCeGiGwSgLaIaNfSqQwWkVtVkSfAfAqHvCpYdKdSpGrIiQwViRkLgGrEdDfNqIqNpVdVdEpGdNrEiQdFiIfStAfSpKdSkIaVqHdPpSpYqNdSvNvTlLrNdNsDgImMmLmItKtLtKpSdAtAdSdLdNdSsRrVhAhShIfSaLaPdTlSdCfAdSdAfGfTfQkCwLkIaSkGfWqGaNaThKdSlSpGdTgSdYtPdDrVgLmKtCiLaKiAkPtIwLhSdDpSvSlCqKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
6SVI_1_k12
2
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s395
P63018
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5AQG_3_k12
1
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444205
P00918
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4I2X_1_k12
0
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439168
P00362
[OH0][Branch1][#Branch2][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH2][C@H1][Branch1][Ring1][CH1][=OH0][OH0][H]
O=C[C@H](O)COP(=O)(O)O
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1NQA_2_k12
2
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s427
Q1JQC6
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O=C(NC1=C2CC=C(c3cccc(NS(=O)(=O)CC4CC4)c3)C=C2NN1)C1CC1
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5I3R_1_k12
1
-10.3
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174
Q034I2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2RCC_4_k12
0
-3.4
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62551
Q32E34
[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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SSALRDGYRQAGVSGRVRSYLDLLAGLSDFREHFDGSDGFSLDLVDMADGPGEVTVICCAGTAAISGPHEFTRLAGALRGIAPVRAVPQPGYEEGEPLPSSMAAVAAVQADAVIRTQGDKPFVVAGHSAGALMAYALATELLDRGHPPRGVVLIDVYPPQDAMNAWLEELTATLFDRETVRMDDTRLTALGAYDRLTGQWRPRETGLPTLLVSAGEPMGPWPDDSWKPTWPFEHDTVAVPGDHFTMVQEHADAIARHIDAWLG
5D3Z_2_k12
2
-5.2
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s180
P95629
[CH2][Branch2][Ring1][S][OH0][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=C][CH2][CH3][CH2][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][C@@H1][Branch1][Ring1][CH2][FH0][CH0][=Branch1][C][=OH...
CCC1NC(N)NC(N)=C1OCCCOc1ccccc1C[C@@H](CF)C(=O)O
VdGaSaLeNeCeIeVaAeVaSeQpNvMqGfIqGaKaNpGlDhLgPlWdPdPdLdRvNvEvFvRvYvFvQlRcMvTqTfTdSfSpVdEpGqKaQgNaLeVeIeMeGeKpKsTvWqFvSsIpPdEpKvNcRpPpLpKpGnRhIqNyLeVyLeSdRpEpLdKpEaPdPpQpGrAhHhFyLySyRpSaLpDvDvAvLvKvLvTcEvQdPpEvLrAvNvKhVhDyMyVyWyIyVyGdGdSaSvVnYlKvEvAvMlNpHdPaGfHkLyKkLyFwVyTkRyIwMhQhDdFgEdShDdTgFgFhPdEdIhDdLvEvKfYkKdLkLdPc...
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
5SD9_3_k12
1
-8.3
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442549
Q07010
[CH1][=CH1][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][C@H1][Branch1][C][CH3][OH0][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring2][Ring1][=Branch2][Ring1][#Branch2]
C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
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MRTRSTISTPNGITWYYEQEGTGPDIVLVPDGLGECQMFDSSVSQIAAQGFRVTTFDMPGMSRSAKAPAETYTEVTAQKLASYVISILDALDIKHATVWGCSSGASTVVALLLGYPDRIRNAMCHELPTKLLDHLSNTAVLEDEEISNILANVMLNDVSGGSEAWQALGVEVHARLHKNYPVWARGYPRTIPPSAPVQDVEALRGKPLDWTVGAATPTESFFDNIVTATKAGVNIGLLPGMAFPYVSHPDVFAKYVVETTQKHLWNSS
6JQZ_2_k12
1
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s177
Q9HX08
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5CCQ_2_k12
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90655273
A7B555
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OS(O)(O)CCN1CCOCC1
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10GS_2_k12
0
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8200
B5F9Z0
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OCCOCCOCCOCCO
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HLEGEVNKIKSALLSTNKAVVSLSNGVSVLTSKVLDLKNYIDKQLLPIV
3KPE_2_k12
0
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225936
P35961
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
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4R4F_1_k12
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1110
C3LLP9
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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RVISAPRGTEIQAKNWLTEAALRMICNNLDPNVAEDPDSLIVYGGLGKAARNWECFDEIVHVLKLLNNDQTLLIQSGKPVGVFTTHEEAPRILIANSNLVPRWATWEHFNELDKKGLMMYGQMTAGSWIYIGSQGIVQGTYETFVAAAKKHYQGDLSGRWILTAGLGGMGGAQPLAGTMAGASVLAVECDRQRIEKRLQTKYLDRYTDNLSEALDWINESCRRKKPVSVAVLGNAAEIFPQLVKLGVQPSLVTDQTSAHDPLNGYLPLGWTLEQAVEMRKKSPEEVVDAAKKSMAVQVHAMLEFHNRGIPVFDYGNNIRQ...
7JFZ_3_k12
0
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8117
C9E1R8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DEHTITNWSGTHAVRPKRFFQPESVEELEKIVKEAHEKGQKIRPVGSGLSPNGLAFSEDGMVSLALMDKVLHVDKEKKQVTVQAGARVQQVVDALRPHGLTLQNFGSISEQQIGGFIQVGAHGTGARIPPVDEQVVSMKLVTPAKGTIELSEEKDPELFRLARCGLGALGVVTEVTLQCVPRHKLLEHTFVATMKEVKKNHEKLLRENKHVRYMWIPYTDTVVVVTCNPLPEGKKAPKVKPQYSEDEKLQPLRNLLREAAPETSPEVSGLSFTELRDALLAVDPLDTEWVKRVNQAEAEFWKRSEGYRVGWSDEILGFDC...
8QNC_3_k12
0
-3.7
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753
O54438
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GALERLPDGPRIHVPRKTALRPTVARQVFQPAFAPAVLSKFDPRTDADVDEVAFSKHTSNQETLPPVFRMVAREYANRVFALLGRDNGRLSVKQALDGLEGMDPMDKNTSPGLPYTTLGMRRTDVVDWETATLIPFAAERLEKMNNKDFSDIVYQTFLKDELRPIEKVQAAKTRIVDVPPFEHCILGRQLLGKFASKFQTQPGLELGSAIGCDPDVHWTAFGVAMQGFERVYDVDYSNFDSTHSVAVFRLLAEEFFSEENGFDPLVKDYLESLAISKHAYEEKRYLITGGLPSGCAATSMLNTIMNNIIIRAGLYLTYKN...
4NYZ_2_k12
0
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996
P45857
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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5UQA_1_k12
2
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81462
Q8CM25
[NH0][Branch1][#C][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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8FGS_4_k12
0
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s637
P12833
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7TJ3_1_k12
1
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