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
444205
P02699
[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
MdNqGwTdEdGdPpNfFaYiVaPlFhSdNcKpTvGpVpVdRdSdPlFqEpAaPaQlYcYvLqAdEpPlWvQvFlSvMvLlAlAvYlMlFvLvLlIlMvLvGlFlPvIlNlFvLlTlLlYvVfTcVvQfHfKqKvLlRqTaPlLvNsYlIlLsLvNlLlAsVvAlDlLnFcMqVnFvGqGaFsTvTqTlLnYvTsSsLnHgGrYgFnVpFvGgPqTvGnClNlLsEqGaFlFsAlTqLlGnGlEqIlAlLlWlSsLlVlVvLcAlIvEvRlYlVcVvVfCvKvPpMdSdNpFdRdFcGdEsNvHvAnIvMvGsVsAvFvTs...
MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTT...
1U19_4_k12
0
-3.2
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679
P29477
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKfMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGpThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSqEvDcMlLqNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgAdGpNpVdQtLwRrVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKeFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQiCwAtMcRfPnNlFrTwItKlGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYqDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GII_1_k12
0
-1.9
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174
896960
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdPdLdGaSaAqYkQeLkLeLfSaKpEvTlLlNvKlIlLvQvYvKlQvNcLvEvKvGpLnAdTdPfGaKpFlFlLvEvElLvSvKvQdEdKdSdIsSvEpMdDdIsTqTvFsTvQlLsLlIlQlSsKfKaPaQaVdFdAqEqSeQrVdYaHqDvGrTpDrWgThLlEsEsElSvInLlGqDqVmSkVmNkMgPkVwTfMfYqNwDlGlGdHpGdSpSpFtKdNgHdPpKdPtIdSiGfYmLeAiYeVhPaGaAqLqLqAhShGnSyGdPgThSnDsMcKvEqVqLdDdNvGrKhLgNhQlDvKsLnNlAvLsYvElRrRr...
GPLGSAYQLLLSKETLNKILQYKQNLEKGLATPGKFFLEELSKQEKSISEMDITTFTQLLIQSKKPQVFAESQVYHDGTDWTLEEESILGDVSVNMPVTMYNDGGHGSSFKNHPKPISGYLAYVPGALLASGSGPTSDMKEVLDNGKLNQDKLNALYERRLLPQLIHFNELARQNEKQAAITIPGIGTGCFSGAYYDVIKPYVRNALIHILEKHKDSLPYIDIIHYDPYMGDEPAEKKIGHMSFRVSPSGVVRGTTGQLDYPLGSNPDTHILVSIVAWDHFSWPGNDYWGGARQTDDGVKAASTDTMGQVTGATGVYDKK...
8DMR_1_k12
0
-1.9
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s622
P06493
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CC(C)N1C([C@@H]2C=CNC(Nc3ccc(S(C)(=O)=O)cc3)N2)=CNC1C
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6GU7_1_k12
1
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753
Q9ST27
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6YWQ_1_k12
0
-2.7
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s59
P49841
[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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6H1D_1_k12
1
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s139
Q16222
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CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(N)=[NH2+]
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RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTD...
1L7F_3_k12
1
-8.3
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174
P9WK11
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5JQ4_2_k12
0
-2.6
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176
659639
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RVARLEKKVSALEKKVALEKEVARLKKLVGERVARLEKKVSALEKKVALEKEVARLKKLVGE
3W92_4_k12
0
-2.2
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174
Q9WZY5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SRWFFTREQLENTPSRRCGVEADKELSCRQQAANLIQEMGQRLNVSQLTINTAIVYMHRFYMHHSFTKFNKNIISSTALFLAAKVEEQARKLEHVIKVAHACLHPLEPLLDTKCDAYLQQTRELVILETIMLQTLGFEITIEHPHTDVVKCTQLVRASKDLAQTSYFMATNSLHLTTFCLQYKPTVIACVCIHLACKWSNWEIPVSTDGKHWWEYVDPTVTLELLDELTHEFLQILEKTPNRLKKIRNWRANQAA
2IVX_1_k12
0
-2.4
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s816
P29475
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Branch2][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3][=CH1][Ring2][Ring1][#Branch2]
CC1=CC(CCC2=CC(CCCN(C)C)=CNC2)NC(N)=C1
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5FVX_1_k12
1
-8.8
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6503
P58687
[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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3LB0_3_k12
0
-4
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174
P03951
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5EXL_1_k12
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64960
Q7JYX0
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1DAN_3_k12
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311
O82656
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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6KRW_2_k12
2
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s596
Q06124
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CC1(N)CCN(C2=CNC(c3cccc(Cl)c3Cl)=C(N)N2)CC1
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6CMR_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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6EYF_1_k12
0
-3
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8172
Q3UNX5
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3ETC_2_k12
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P0C6U8
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Q9I685
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7YS8_2_k12
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174
P07949
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3LST_1_k12
0
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165416448
P03372
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CCCN1CC[C@@H](COc2ccc([C@@H]3c4ccc(O)cc4CC4(CC4)N3C(=O)c3ccccc3)cc2)C1
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9BQE_1_k12
1
-11.3
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62551
P07949
[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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6ABS_1_k12
0
-4.4
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s687
Q96XT2
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6N2O_2_k12
1
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s881
P22102
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NC1NC(=O)c2cc(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[nH]c2N1
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5J9F_1_k12
1
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444205
Q00668
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7O1X_1_k12
0
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s675
Q15PR4
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2Z4Z_1_k12
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444885
Q51973
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1NSC_1_k12
1
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168443395
Q05603
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch2][Ring1][=N][NH0][Branch1][C][H][CH1][Ring1][=Branch2][CH0][=CH1][CH0][Branch1][C][CH3][=CH0][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH0][Branch1][C][CH3][=CH1][Ring1][=N][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring2][Ring1][Branch2][OH0][CH3]
COc1cc2c(c(OC)c1)C(=O)NC(c1cc(C)c(OCCO)c(C)c1)N2
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4J1P_2_k12
1
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5288834
Q9UZY0
[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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7P9Z_1_k12
0
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439709
P04552
[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][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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5IIB_4_k12
2
-5.1
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5997
P07550
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][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]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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5X7D_3_k12
1
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174
H3ZPL1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1VP4_3_k12
0
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79025
P02872
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2PEL_3_k12
0
-4.8
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176
P81180
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5F6B_2_k12
0
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679
P07550
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
5N2X_1_k12
0
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8172
B0K2C3
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4YT5_2_k12
0
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O75385
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5YP5_1_k12
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284
P0DTC1
[CH1][=Branch1][C][=OH0][OH0][H]
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6XC0_3_k12
0
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6503
P45607
[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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2JBA_1_k12
0
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s790
Q24498
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O=CCN1CCN(CCS(O)(O)O)CC1
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6J6P_2_k12
0
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102527036
Q8I8I2
[CH3][CH0][=CH0][Branch1][Branch2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][S][=OH0]
COC1=C(OC)C(=O)C(CCC(C)C)=C(C)C1=O
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MRVVIVGGGFGGIAAASQLKSWAVPFVLVDMRDAFHHNVAALRASVESGFARKTFISYSVTFGDSFRQGKVVGIDPERQQVLLSDGEELHYSHLILATGSDGPFPGKFNKVIDMESAIQTYEDMVKEIEKSERILVVGGGAAGVEMAAEIKTEYPAKEVTLIHSKIALADVELLQSVRQEVKEILLRKGVRLLLSEKVSNVENLTTNQFQKDMVVRTEKGTEVVVDMVVLCTGIKINSSAYATAFGDKLASNGALNVNKHLQLEGYDNIYAIGDCANLKEPKMAYHAELHANIVVSNIINSLTHKPLKTYQPGSLTFLLS...
7YTL_1_k12
2
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64960
P07206
[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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2FH8_1_k12
2
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753
P14618
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8HMU_4_k12
0
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284
Q3YX52
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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3PO6_2_k12
0
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174
244981
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5Q0G_1_k12
0
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657030
P29474
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OC[C@H]1OC(O)(O)[C@H](O)[C@@H](O)[C@H]1O
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1UAS_2_k12
2
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753
P96684
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7ZVU_1_k12
0
-2.8
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s552
O22190
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NC1=C2NCN([C@H]3O[C@@H](O[P@@](=O)(O)OCCc4c[nH]c5ccccc45)[C@H](O)[C@H]3O)C2NCN1
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SEKDAKALQFIEEMTRNADSVQERVLAEILSRNGETEYLKRFKLEGSTVRETFKSKIPVIKYEDLQPEIQRIANGDRSAILSAHPISEFLTSSGTSAGERKLMPTIQEELDRRQMLYSLLMPVMNLYVPGLDKGKGLYFLFVKSETRTPGGLLARPVLTSYYKSEHFKTRPYDPYNVYTSPNEAILCADSFQSMYTQMLCGIYERKQVLRLGAVFASGLLRAIRFLQLNWHQLTHDIRTGTLSPKITDPSVRNCVAGVLKPDPELADLVAGECSKDNWEGIITRIWPNTKYLDVIVTGAMAQYIPTLDYYSGGLPLACTM...
4B2G_1_k12
1
-10.8
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s958
P10533
[CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][=CH1][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][=Branch1][Ring2][=CH1][Ring1][#C][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][=Branch2][Ring1][Ring1][=CH1][CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][=CH1][Ri...
Oc1c2cc(S(O)(O)O)cc1Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)C2
AdKkYwTkGaKwCaTaKqSpKqNqEwCtKwYtKqNdDpAvGgKdDtTdFiIdKhCfPdKpFpDpNqKaKtCaTdKhDgNrNfKmCwTmVaDdTvYpNvNgApViDrCtDd
AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD
6HA4_2_k12
2
-5.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VYEKDEGQKEQLERILRQSFLFNSLDEKDLNTVILAMQEKKIEASTCLIREGDDGECLYIVQSGELNCSKLIDGEERVVKVVGPGDAFGELALLYNAPRAATVTSVSACDLWELGRDTFNAIVKDAATKRRSMYDSFLKSVHILDGMDAYERGKVADALRTEMFTDGAYIVRQGELGDVFYIVEEGSAVATKSFGPGQPPIEVKKYQAGDYFGELALINEEPRAANVIAHGICKVACLERKSFKRLMGSVQDLLSKKASEY
5J3U_1_k12
0
-3
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s729
P41148
[CH2][Branch2][Ring1][#Branch2][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][=C][ClH0][CH2][CH1][NH0][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][NH0][Ring1][=N][H]
COC(=O)c1c(O)cc(O)c(Cl)c1CCC1NC=CN1Cc1ccc(Br)cc1
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EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIATSEFLNKMTESTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTTVWDWELMN
5TTZ_2_k12
2
-6.6
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1T0L_1_k12
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s623
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7C0S_1_k12
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24139
P97438
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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4XOR_5_k12
2
-6
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753
P08709
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEKRNAIVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
5PAF_2_k12
0
-3.2
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8117
Q68T42
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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LSTTDRVVKAVPFPPSHRLTAKEVFDNDGKPRVDILKAHLMKEGRLEESVALRIITEGASILRQEKNLLDIDAPVTVCGDIHGQFFDLMKLFEVGGSPANTRYLFLGDYVDRGYFSIECVLYLWALKILYPKTLFLLRGNHECRHLTEYFTFKQECKIKYSERVYDACMDAFDCLPLAALMNQQFLCVHGGLSPEINTLDDIRKLDRFKEPPAYGPMCDILWSDPLEDFGNEKTQEHFTHNTVRGCSYFYSYPAVCEFLQHNNLLSILRAHEAQDAGYRMYRKSQTTGFPSLITIFSAPNYLDVYNNKAAVLKYENNVMN...
6NUF_2_k12
0
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446996
Q52828
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4ZLB_4_k12
0
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445184
C9E1R8
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8G0M_7_k12
0
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174
O06961
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4FWP_1_k12
0
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444205
P12821
[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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DEAEASKFVEEYDRTSQVVWNEYAEANWNYNTNITTETSKILLQKNMQIANHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPNGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWNKSMLEKPTDGREVVCHASAWDF...
4BZR_1_k12
0
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64960
P00698
[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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3T6U_1_k12
2
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88508108
Q33862
[C@H1][Branch1][=N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring1][CH1][=OH0][OH0][H][OH0][H][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)COP(=O)(O)O
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TRRGKIVCTLGPATQRDDLVRALVEAGMDVARMNFSHGDYDDHKVAYERVRVASDATGRAVGVLADLQGPKIRLGRFASGATHWAEGETVRITVGACEGSHDRVSTTYKRLAQDAVAGDRVLVDDGKVALVVDAVEGDDVVCTVVEGGPVSDNKGISLPGMNVTAPALSEKDIEDLTFALNLGVDMVALSFVRSPADVELVHEVMDRIGRRVPVIAKLEKPEAIDNLEAIVLAFDAVMVARGDLGVELPLEEVPLVQKRAIQMARENAKPVIVATQMLDSMIENSRPTRAEASDVANAVLDGADALMLSGETSVGKYPLA...
6ITO_2_k12
2
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439709
P21836
[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][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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6S2G_6_k12
2
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445184
Q99046
[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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2QT6_2_k12
0
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5997
P23946
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][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]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
LdScHlCfGkRdAfAaHdCwEdPfLpRpYdNqVdCaLlGhSwAgLaPpYaGgAtTfTaTqLpLlAvGpDvSdDhSdQlEvEvAlHvGlKvLvVlLqWvScGlLvRlNaAlPlRqCqWvAvVlIvQsPlLvLsCcAcVrYsMgPfKhCdEdNpDrRmVtEgLaPaSaRlTvLsClQvAsTrRcGpPlCvAvIvVcEcRvEvRpGrWdPdDpFsLsRhCrTdPcDnHrFhPnEhGdCgPdNgEsVcQvNpIiKdFdNpSsSrGgQdCaEdAdPqLwVdRaTdDdNdPqKvSaWdYdEpDsVsEhGgCiGhIgQaClQaNhPp...
LSHCGRAAHCEPLRYNVCLGSALPYGATTTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDHFPEGCPNEVQNIKFNSSGQCEAPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRFGEPTSSETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQ...
6O3C_3_k12
1
-11.3
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s630
P71447
[C@@H1][Branch1][#C][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH3][Branch1][S][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][NH0][Branch1][C][H][H]
CC=CCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCC
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MIRNVKKQRPVNLDLQTIRFPITAIASILHRVSGVITFVAVGILLWLLGTSLSSPEGFEQASAIMGSFFVKFIMWGILTALAYHVVVGIRHMMMDFGYLEETFEAGKRSAKISFVITVVLSLLAGVLVW
1NEN_3_k12
0
-4.9
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s634
P76539
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH2][SH0][...
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
MdEdIkRaVfFdRdQpEvDcFvEvEvVlIvTvLqWcEvRqCqDvLqLdRdPpWfNdDdPsEnMvDvIvEvRvKcMvNvHpDpVrShLlFwLmVfAdEdVdNpGpDgVtVfGwTtVwMsGwGaYdDdGpHaReGiSeAiYgYrLtGgVgHhPpEvFpRpGpRvGcIvAsNvAvLsLvNvRvLsEvKvKvLcIvAvRvGpChPdKyIyQdIyNdVdPdEpDpNpDvMvVvLvGvMvYvEvRvLsGpYdEdHdAdDpVdLdSdLdGdKdRdLdIdEtDdEd
MEIRVFRQEDFEEVITLWERCDLLRPWNDPEMDIERKMNHDVSLFLVAEVNGDVVGTVMGGYDGHRGSAYYLGVHPEFRGRGIANALLNRLEKKLIARGCPKIQINVPEDNDMVLGMYERLGYEHADVLSLGKRLIEDE
4QVT_1_k12
1
-7.9
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64689
P00636
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
5HY8_1_k12
0
-3.1
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8117
P04587
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SMIEDVSLPSQVLQDQRLKELNQQLQDQLAQQTPYQNTKPLQDFKHLVVEESPCVTVKEISLIPLIGQSESDLQQFNFVIKAIKKHPQNILGKCIGTQSLHNIVNYAQNELLKKGFITSQIVVSPQDLNHGNLNLSIQIGRLNKIVIQEGKISSLQLKTGLPFKAGDIVNLKRLDQGLENLKRVYAVDMQITPATAQKELTGYSDLILKLQALQKVNFNLSVDDSGNQDTGTYMGNIGIGINNPFHLNDILSLNVSHSLDDFHESLNRSYFISYQLPVGYYDLGFSYNDYQYRQGTVAPESGYPVIYHGNSQQANLNLSR...
6WIL_1_k12
0
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MASMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFRFKVNESGSLSPEHGPVVVHCSAGIGRSGTYCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKF
7MOU_2_k12
0
-3.3
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23530470
P00520
[S@@][Branch1][Ring1][OH0][H][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][Branch1][Ring1][OH0][H][OH0][H]
NCCS(O)(O)O
RdPfGqGdDdTfIvFrGsKcIvIvRvKvEnIdPdAfKaIwIqFdEdDdDpRfCwLtAkFtHfDdIpSdPaQpAaPpTgHkFiLkViIfPtKsKhHfIdSqQaIpSvVpAdEdDpDvDcEvSvLsLvGvHvLsMvIvVvGlKvKvCsAcAvDvLvGpLqNvKvGdYwRdMkVaVwNaEgGdSdDvGsGpQdSdVgYrHgVtHiLiAmViLhGgGdRdQdMdHdWpPpPnGd
RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLAVLGGRQMHWPPG
6J64_2_k12
0
-2.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
Q03181
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdGlEdIdDdEcSqLaYcSqRqQqLcYlVqLfGnKsEqAlMqLsKlMqQlTaSfNeVeLeIeLeGdLqKqGqLlGrVlElIlAlKlNqVsVlLlAsGhVhKvSeMyTeVyFeDwPqEdPfVdQdLqAqDsLlSlTrQrFlFqLdTdEpKvDrIgGrQgKtRrGrDvVsTcRqAvKlLsAcEqLlNhAvYnVyPhVyNyVyLdDySdLcDpDdVlTvQvLvSvQvFgQqVeVyVeAyTeDpTvVaSfLpEvDrKqVqKvInNlEvFvCcHqSvSpGqIhRwFyIkSySkEyTdRfGfLqFkGiNkTiFwVtDfLrGyDfEk...
AGEIDESLYSRQLYVLGKEAMLKMQTSNVLILGLKGLGVEIAKNVVLAGVKSMTVFDPEPVQLADLSTQFFLTEKDIGQKRGDVTRAKLAELNAYVPVNVLDSLDDVTQLSQFQVVVATDTVSLEDKVKINEFCHSSGIRFISSETRGLFGNTFVDLGDEFTVLDPTGEEPRTGMVSDIEPDGTVTMLDDNRHGLEDGNFVRFSEVEGLDKLNDGTLFKVEVLGPFAFRIGSVKEYGEYKKGGIFTEVKVPRKISFKSLKQQLSNPEFVFSDFAKFDRAAQLHLGFQALHQFAVRHNGELPRTMNDEDANELIKLVTDLS...
5L6J_1_k12
0
-3
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753
P97612
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPkSdVkFdLkFdPfPwKaPlKvDqTlLlMdIqSvRhTwPtEkViTkCiVkViVwDqVaSdHlEvDwPpEdVkKdFkNwWkYdVwDqGnVhEtVdHdNpAkKdTkKdPdRkEdEqFdApNvSrTiYiRmVtVmSiViLdTiVdLhHsQvDsWqLvNvGfKiEkYmKkCiKwVmSgNtKpAvLdPpAgPtIdEiKdTiIdSgKfAdKdGdQdPwRwEaPwQdVkYdTkLdPdPfSdRpEvEvMlTvKdNqQkVtSkLiTkCiLkVtKdGdFgYpPdSqDrIkAdVkEaWkEdSfNpGpQdPgEaNpNaYkKdTkTdPgPw...
GPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEFANSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSL
4QGT_5_k12
0
-2.9
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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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7P8Z_3_k12
0
-2.9
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s659
P15090
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7OPJ_1_k12
1
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174
P29474
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3L57_1_k12
0
-3.1
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138753630
A5A6P1
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O=C1NC[C@@H](COc2cc3[nH]c(C(=O)N[C@H](CO)c4ccc(C(=O)O)cc4)cc3cc2Cl)O1
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6PLF_1_k12
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176
P12497
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4CE9_2_k12
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130215601
Q8N8S7
[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
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REFTIDFSTQQSYVSSLNSIRTEISTPLEHISQGTTSVSVINHTPPGSYFAVDIRGLDVYQARFDHLRLIIEQNNLYVAGFVNTATNTFYRFSDFTHISVPGVTTVSMTTDSSYTTLQRVAALERSGMQISRHSLVSSYLALMEFSGNTMTRDASRAVLRFVTVTAEALRFRQIQREFRQALSETAPVYTMTPGDVDLTLNWGRISNVLPEYRGEDGVRVGRISFNNISAILGTVAVILNCHQPECQITGDRPVIKINNTLWESNTAAAFLNRKSQFLYTTGK
2GA4_4_k12
0
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753
P43870
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KSALEKLLSLIENLTNQEFKQATNSLISFIYKLNRNEVIELVRSIGILPEAIKPSSTQEKLFSKAGDIVLAKAFQLLNLNSKPLEQRGNAGDVIALSKEFNYGLVADAKSFRLSRTAKNQKDFKVKALSEWREDKDYAVLTAPFFQYPTTKSQIFKQSLDENVLLFSWEHLAILLQLDLEETNIFSFEQLWNFPKKQSKKTSVSDAENNFMRDFNKYFMDLFKIDKDTLNQLLQKEINFIEERSLIEKEYWKKQINIIKNFTREEAIEALLKDINMSSKIETIDSFIKGIKSNDRLYLKSALEKLLSLIENLTNQEFKQA...
3WVH_1_k12
0
-4.2
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46926550
P41143
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)OC[C@H](O)CO
GdSdPfGcApRlSvAvSlSlLqAvLlAlIvAvIlTlAvLlYlSvAvVlClAvVlGlLqLvGlNlVvLlVlMlFvGlIcVvRpYdTpKvMnKlTfAlTlNsIlYlIvFnNlLlAsLvAlDlAnLqAqTsSvTcLsPnFqQvSsAvKcYsLnMvEvTaWrPpFpGfEqLqLvClKlAsVnLqSlIsDvYqYlNnMlFqTlSvIlFvTsLlTlMvMsSlVvDlRlYlIcAvVqCvHvPvVvKcAsLvDvFpRtTdPsAvKnAsKnLvIvNsIvCvIsWsVvLvAsSvGvVvGsVvPlIsMsVvMqAfVgTwRdPdRdDpGnAh...
GSPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGDLEDNWETLNDNLKVIE...
4N6H_5_k12
0
-4.8
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753
Q02127
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdGqSaFqVvElMfVwDfNqLwRkGwKdSpGpQqGfYiYwVgEwMkTfVwGaSvPvPtQdTiLfNtIaLhVeDkTlGfSaSfNaFwAeVfGeAaAdPpHdPpFqLaHpRdYgYdQpRqQvLvShSpTfYkRaDfLpRqKdGkVfYwVdPqYdTpQpGkKtWwEiGfEgLkGiTwDtLwVmSdIgPsHsGaPdNpVdTiVfRtAaNiIyAtAhItTdEdSiDdKpFpFdIdNrGpSiNrWgEgGiIyLqGhLpAaYaAlEcIrAhRpPpDhDsSvLrEgPgFvFlDnSrLvVvKvQpTdHvVqPaNsLkFwSwLwQaLwCf...
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAIS...
7N66_2_k12
0
-3.3
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176
P05024
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1SA5_1_k12
0
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59620423
P60016
[C@][Branch2][Ring1][#Branch2][CH0][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][CH2][CH3][=CH1][Ring1][Branch2][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#C][Branch1][Ring1][OH0][H][Branch1][=C][CH2][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][H][C@@H1][CH2][CH2][CH2][NH0][...
CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNC)C2)c1
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5V8V_2_k12
1
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176
P49862
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3O5Y_1_k12
0
-3.7
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446996
P54635
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5ZVC_3_k12
0
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s662
O14965
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6C83_1_k12
2
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s654
Q32ZE1
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90655273
P56373
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OS(O)(O)CCN1CCOCC1
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11GS_1_k12
0
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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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7M56_5_k12
0
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s222
A0A075B5G2
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CC(C)C(=O)NC1NN=C(S(N)(=O)=O)S1
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7JNW_1_k12
2
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s347
Q9NVV4
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s232
P06213
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9CP7_1_k12
1
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s988
P11838
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2IYL_1_k12
1
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8117
P16442
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3SX3_1_k12
0
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447315
P21836
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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4AHG_1_k12
0
-3.9
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447053
P16201
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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