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
8200
P06276
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GPSFPEPKVVRSQGGLLSLKLSATPTPLAIAGQRATLLTYGGSFPGPTLRVRPRDTVRLTLENRLPEPTNLHWHGLPISPKVDDPFLEIPPGESWTYEFTVPKELAGTFWYHPHLHGRVAPQLFAGLLGALVVESSLDAIPELREAEEHLLVLKDLALQGGRPAPHTPMDWMNGKEGDLVLVNGALRPTLVAQKATLRLRLLNASNARYYRLALQDHPLYLIAADGGFLEEPLEVSELLLAPGERAEVLVRLRKEGRFLLQALPYDRGAMGMMDMGGMAHAMPQGPSRPETLLYLIAPKNPKPLPLPKALSPFPTLPAPV...
6Q29_2_k12
0
-3.8
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s59
C5H431
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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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3ELY_2_k12
1
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1175
P22985
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O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
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6A7X_2_k12
2
-6.9
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s986
P51449
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5X8X_1_k12
1
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s714
P14735
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COC(=O)[C@H](CC1=CNCN1)NC(=O)CN(CC(=O)O)Cc1ccccc1
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2YPU_1_k12
2
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174
Q9HTJ1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3ZQA_3_k12
0
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1I3R_1_k12
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169972052
P0DOX7
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2HVH_1_k12
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49852662
P18895
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Ring1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2]...
CCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
TdTdApKvEvEvMvEvRvFvWcNvKvNvLvGpSdNpRdPdLdSdPdHdIpTvIdYdRdWdSdLlPvMvAvMlSvIvClHlRvGvTlGvIvAvLvSvAvGvVvSvLvFvGvLvScAvLpLvLpPdGdNdFpEvSvHvLvEvLvVcKcSdLpCpLnGdPpTcLvIlYlTvAvKqFlGvInVlFlPsLvMlYlHnTvWlNvGvIvRvHvLvIcWvDvLvGpKpGqLpTdIpPvQsLcTvQvSsGsVvVvVsLvIvLrTsVvLvSvSsVnGvLpAsAvMdSdSdKdAdAvSvLvHlWvTvGvElRvVvVlSvVvLvLlLvGvLl...
TTAKEEMERFWNKNLGSNRPLSPHITIYRWSLPMAMSICHRGTGIALSAGVSLFGLSALLLPGNFESHLELVKSLCLGPTLIYTAKFGIVFPLMYHTWNGIRHLIWDLGKGLTIPQLTQSGVVVLILTVLSSVGLAAMSSKAASLHWTGERVVSVLLLGLLPAAYLNPCSAMDYSLAAALTLHGHWGIGQVVTDYVRGDALQKAAKAGLLALSAFTFAGLCYFNYHDVGICKAVAMLWKL
3AE9_4_k12
2
-6.1
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679
A4TSD3
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaAwIaYfVaGfNqYkRtVkVfNqRlHlLpAdTdHvNqDqWvAvNqLwVdWdEdDdSpSlRlDsLiLtVmSgSgThTpAdQhGgCdDfTdIaAaRqCdDqCdQqTwGfVwYkYqCfSvSvRvRrKdHiYdPiVwSgFkSdKfPwSaLfIdFfVaEdAdSaEpYrYgPhAgRdYtQhSgHgLkMiLkAtVqGaHdSdEhPpGvDqCwGrGiIfLtRaCdQpHrGtVtVqGfItVfSdThGdGdNpGrLmVtGiFtArDgVcRnDvLvLvWcLsDnEdEd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H37_1_k12
0
-2
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53932567
P02945
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAB_1_k12
0
-4.4
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753
Q9NP87
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5IQC_1_k12
0
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90655273
P11797
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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3HYV_2_k12
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5288834
Q9GK12
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C[C@H](O)CC(C)(C)O
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7XU8_2_k12
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1174
Q9H2K2
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O=c1cc[nH]c(=O)[nH]1
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1Q3F_1_k12
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8117
P0A433
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3RRH_3_k12
0
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444205
P08473
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6HXW_1_k12
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444205
A0A0H3C605
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3RKE_1_k12
0
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s705
P28482
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O=P(O)(O)OC[C@@H]1O[C@@H](N2C=CNC2)[C@H](O)[C@@H]1O
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4S26_1_k12
1
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753
P06276
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNK...
1P0M_5_k12
0
-3.2
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GC2_1_k12
0
-2
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130215601
P00362
[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][H]
NC1=C2NCNC2NCN1
EdAwSdVwSdFdEdNdGnKfIiVkViRkLaPfIaTqRpPcTpSdKqIkRfVkKfKfIdEdNpGnVdGtIdPgVdSrTlRqKpKdSqFaPaSlDdEpNsLlRlDrYiYkIiEkWhQlIdSdYqAdRdDpGnKdYgDcYgEgLlSlRvMnVvRlLvAcHdEvHsGvInLqTdYpNvDlIlYvEvLlLlKvFvAlDvDpVdKdSaYaLlEqDpKdGdIwRdRkEaSfTdNpEdEaLdYpGpFhNgIdYiEdDiVdYwPdVkAdKkKdEdLdPpSvGsEkFiIkGiIwVtLwKdHaAdQpRpAdVgGdYtQfSiMtViYiVtCi...
EASVSFENGKIVVRLPITRPTSKIRVKKIENGVGIPVSTRKKSFPSDENLRDYYIEWQISYARDGKYDYELSRMVRLAHEHGILTYNDIYELLKFADDVKSYLEDKGIRRESTNEELYGFNIYEDVYPVAKKELPSGEFIGIVLKHAQRAVGYQSMVYVCIPLTNVEPSLAGRVARRNEVVKYEVPVDLMKELLKAFIIASETHKNDIVKFLRSIIG
3WAZ_1_k12
0
-4.5
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65064
218379
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3NG5_1_k12
2
-6.7
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s902
P04818
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NC1NC(=O)c2c(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4C(=O)O)cc3)c[nH]c2N1
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SELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV
6PF6_1_k12
1
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8200
P54542
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GMINEQRLLNTFLELVQIDSETGNESTIQPILKEKFIALGLDVKEDEAAKHPKLGANNLVCTMNSTIEVPKLYLTSHMDTVVPAINVKPIVKDDGYIYSDGTTILGADDKAGLAAMLEVLQVIKEQQIPHGQIQFVITVGEESGLIGAKELNSELLDADFGYAIDASADVGTTVVGAPTQMLISAKIIGKTAHASTPKEGVSAINIAAKAISRMKLGQVDEITTANIGKFHGGSATNIVADEVILEAEARSHDPERIKTQVKHMTDVFETTASELGGKAEVTVEQSYPGFKINDNEAVVKIAQESARNLGLSANTIISGG...
3RZA_2_k12
0
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753
P04746
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5XXS_1_k12
0
-3
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s852
P43235
[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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4UHN_3_k12
2
-6.3
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176
P14340
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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PENALDKLFSSEQQASILHVLNTASTKELEAFRLLRGRRSINIVEHRENFGPFQNLESLMNVPLFKYKSTVQVCNSILHHH
5OL9_1_k12
0
-2.2
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753
Q08162
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6G3M_1_k12
0
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s678
P31751
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CCCN1C(=O)COC2=C1C=C(c1ccccc1)[C@@H](c1ccc([C@]3(N)C[C@](C)(O)C3)cc1)N2
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8Q61_3_k12
1
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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5JH7_2_k12
2
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8117
P20586
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7NR7_2_k12
0
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753
Q9NTG7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1XWW_1_k12
0
-3.1
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s25
P26391
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MKILITGGAGFIGSAVVRHIIKNTQDTVVNIDKLTYAGNLESLSDISESNRYNFEHADICDSAEITRIFEQYQPDAVMHLAAESHVDRSITGPAAFIETNIVGTYALLEVARKYWSALGEDKKNNFRFHHISTDEVYGDLPHPDEVENSVTLPLFTETTAYAPSSPYSASKASSDHLVRAWRRTYGLPTIVTNCSNNYGPYHFPEKLIPLVILNALEGKPLPIYGKGDQIRDWLYVEDHARALHMVVTEGKAGETYNIGGHNEKKNLDVVFTICDLLDEIVPKATSYREQITYVADRPGHDRRYAIDAGKISRELGWKPL...
1G1A_1_k12
1
-11.4
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679
Q93LE9
[OH0][=S@][Branch1][C][CH3][CH3]
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7GJS_1_k12
0
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s342
P82995
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COc1ccccc1C1C=C(Cl)NC(N)N1
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2XDX_1_k12
1
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s692
D5E1S7
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s275
Q92974
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2QL6_1_k12
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867
Q92830
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6XNO_2_k12
0
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53466893
Q09472
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O=C(Cc1ccc(O)cc1)NC1=C(Cc2ccccc2)NC(c2ccc(O)cc2)=CN1
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8AQI_2_k12
1
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4CAQ_2_k12
0
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s52
Q9I931
[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
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6PZD_4_k12
0
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176
Q837V6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4LH6_2_k12
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O87170
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77003889
P9WIL5
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4MUI_3_k12
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174
P20035
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7TUX_1_k12
0
-2
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757
P14489
[CH0][=Branch1][C][=OH0][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=C(O)CO
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6I5D_1_k12
0
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5288834
O60674
[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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8ON5_1_k12
0
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176
P29476
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5AD7_1_k12
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81462
P30387
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OCCN(CCO)C(CO)(CO)CO
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7TSM_4_k12
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s924
P16184
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COc1ccc(OC)c(CN(C)C2=CC3=C(N)N[C@@H](N)N[C@@H]3C=C2)c1
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1LY3_2_k12
1
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679
P14618
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKfMdAaFaPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMfLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQaAdGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDdTgAhNrPpKsThPfKaYeKeFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMlRfPpNlFrTwIiKaGdSdFhLdNrGrSrCfGrStVwGtFwNdIdDdYaDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7AX6_1_k12
0
-1.8
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174
P29808
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdLdAwMpVaHaGfPlCaVgAtEhSdEdPfAaLfLdTpGqSkKkQfFaGdLlSaRqNaSfHkIfAkIaAfFdDdDqTvKlVpKfNfRkLwTkIkEkLwEkVwRfTaEqAdEqSwGaLwLfFkYkMwAaRaIpNvHrAqDwFiAwTgVwQiLgRhNnGqFwPiYkFtSkYiDhLqGrSpGaDiTdSiTdMtIdPpTdKhIrNrDpGrQdWmHkKmIwKmIwViRgVgKfQqEkGiIkLiYdViDhDpAdSiSdQiTdIgSgPdKdKdArDtItLgDgVtVhGrImLmYmVgGqGaLhPdIpNpYdTdTdRdRpIpGpPdVr...
PLAMVHGPCVAESEPALLTGSKQFGLSRNSHIAIAFDDTKVKNRLTIELEVRTEAESGLLFYMARINHADFATVQLRNGFPYFSYDLGSGDTSTMIPTKINDGQWHKIKIVRVKQEGILYVDDASSQTISPKKADILDVVGILYVGGLPINYTTRRIGPVTYSLDGCVRNLHMEQAPVDLDQPTSSFHVGTCFANAESGTYFDGTGFAKAVGGFKVGLDLLVEFEFRTTRPTGVLLGVSSQKMDGMGIEMIDEKLMFHVDNGAGRFTAIYDAEIPGHMCNGQWHKVTAKKIKNRLELVVDGNQVDAQSPNSASTSADTND...
5IK7_1_k12
0
-2.4
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46209414
P11364
[CH0][Branch2][Ring2][=N][NH0][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][NH0][Branch1][C][H][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][C@@H1][Branch1][C][CH3][CH3][=Branch1][C][=OH0][CH0][=CH1][CH...
CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O
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5288331
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3E80_5_k12
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64960
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5GM5_1_k12
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P75864
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3V7P_1_k12
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s123
O29867
[CH2][Branch1][N][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
CCCCCCC=CCCCCCC(=O)OC[C@H](O)CO
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SWFKKYWHLSVLVIAALISVKLRILNPWNSVFTWTVRLGGNDPWYYYRLIENTIHNFPHRIWFDPFTYYPYGSYTHFGPFLVYLGSIAGIIFSATSGESLRAVLAFIPAIGGVLAILPVYLLTREVFDKRAAVIAAFLIAIVPGQFLQRSILGFNDHHIWEAFWQVSALGTFLLAYNRWKGHDLSHNLTARQMAYPVIAGITIGLYVLSWGAGFIIAPIILAFMFFAFVLAGFVNADRKNLSLVAVVTFAVSALIYLPFAFNYPGFSTIFYSPFQLLVLLGSAVIAAAFYQIEKWNDVGFFERVGLGRKGMPLAVIVLTA...
7E9S_1_k12
2
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174
Q3Z3L4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MRALVTGAAGFIGSTLVDRLLADGHSVVGLDNFATGRATNLEHLADNSAHVFVEADIVTADLHAILEQHRPEVVFHLAAQIDVRRSVADPQFDAAVNVIGTVRLAEAARQTGVRKIVHTSSGGSIYGTPPEYPTPETAPTDPASPYAAGKVAGEIYLNTFRHLYGLDCSHIAPANVYGPRQDPHGEAGVVAIFAQALLSGKPTRVFGDGTNTRDYVFVDDVVDAFVRVSADVGGGLRFNIGTGKETSDRQLHSAVAAAVGGPDDPEFHPPRLGDLKRSCLDIGLAERVLGWRPQIELADGVRRTVEYFRHKH
7YSY_3_k12
0
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12977
O95831
[PH0][Branch1][Ring2][OH0][CH2][CH3][Branch1][Ring2][OH0][CH2][CH3][OH0][H]
CCOP(O)OCC
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STKYPIVLVHGLAGFNEIVGFPYFYGIADALRQDGHQVFTASLSAFNSNEVRGKQLWQFVQTLLQETQAKKVNFIGHSQGPLACRYVAANYPDSVASVTSINGVNHGSEIADLYRRIMRKDSIPEYIVEKVLNAFGTIISTFSGHRGQDAIAALESLTTEQVTEFNNKYPQALPKTPGGEGDEIVNGVHYYCFGSYIQGLIAGEKGNLLDPTHAAMRVLNTFFTEKQNDGLVGRSSMRLGKLIKDDYAQDHIDMVNQVAGLVGYNEDIVAIYTQHAKYLASKQL
4GXN_2_k12
0
-4
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8146
Q9H2K2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
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3TWX_2_k12
0
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17473
Q00987
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2Y0C_3_k12
1
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445184
P01854
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5MOI_1_k12
2
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79025
O00214
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3AP6_2_k12
0
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444205
P20171
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8FXV_1_k12
2
-5.5
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s626
P36837
[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][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][Branch1][CH2][...
NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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3QFR_1_k12
1
-8.9
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445395
Q08210
[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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YNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPEAGKLKNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIE...
4RX0_4_k12
1
-11.9
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753
P17562
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5WQ3_2_k12
0
-3.1
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88942779
P02699
[CH0][Branch1][=Branch2][CH2][NH0][Branch1][C][H][CH2][SH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][N]
SCNCc1ccccc1
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3WNR_2_k12
0
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5232593
O34453
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4UGI_2_k12
0
-2.5
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8200
Q9GZT9
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5L9R_2_k12
0
-3.7
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s712
P0C6U8
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3VOZ_1_k12
2
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3722214
Q9KL03
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2Y4E_1_k12
1
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s369
Q5XIM7
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8OT0_4_k12
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8200
Q06115
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
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122506276
Q99814
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O[C@@H]1CCc2c(Oc3cc(F)cc(F)c3)ccc(C(F)(F)F)c21
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6X28_1_k12
1
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679
P47811
[OH0][=S@@][Branch1][C][CH3][CH3]
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1NM9_3_k12
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s1029
Q8IZT8
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7SCE_1_k12
1
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753
Q5TJG6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7WMQ_2_k12
0
-3.5
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8117
P52678
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6G1D_3_k12
0
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445395
B8G5D6
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4UTL_1_k12
1
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679
P06239
[OH0][=S@][Branch1][C][CH3][CH3]
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7H90_1_k12
0
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8134
P42212
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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6YLO_2_k12
0
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s910
P9WP15
[NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][C][CH2][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][OH0][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][N]
C[C@H]1NC=C(COP(=O)(O)O)C(CN[C@@H](CO)C(=O)O)=C1O
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SKGKLGEKISQFKIVEELKAKGLYAYFRPIQSKQDTEVKIDGRRVLMFGSNSYLGLTTDTRIIKAAQDALEKYGTGCAGSRFLNGTLDIHVELEEKLSAYVGKEAAILFSTGFQSNLGPLSCLMGRNDYILLDERDHASIIDGSRLSFSKVIKYGHNNMEDLRAKLSRLPEDSAKLICTDGIFSMEGDIVNLPELTSIANEFDAAVMVDDAHSLGVIGHKGAGTASHFGLNDDVDLIMGTFSKSLASLGGFVAGDADVIDFLKHNARSVMFSASMTPASVASTLKALEIIQNEPEHIEKLWKNTDYAKAQLLDHGFDLGA...
8H1Q_2_k12
2
-5.7
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s325
P29016
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH1][=CH1][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1C=COCC1
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PXI_1_k12
0
-4.4
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s306
P27909
[CH2][CH0][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][#Branch2][=CH0][NH0][Branch2][Ring1][=C][CH1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH2][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][CH1][=CH1][Ring1][Branch2][NH0][Rin...
CN(C)Cc1ccc(C2=C3NNCN3C(NCc3cccc4occc34)NC2)cc1
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KCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTT...
7QJU_1_k12
1
-11
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6167
A1D1Z9
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8CLG_2_k12
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7586556
Q76LV2
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4EGH_1_k12
1
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446996
Q5R1W2
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1HQL_3_k12
2
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