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
5288834
P28482
[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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EFQVLFVLTILTLISGTIFYSTVEGLRPIDALYFSVVTLTTVGDGNFSPQTDFGKIFTILYIFIGIGLVFGFIHKLAVNVQLPSILSNLVP
3E8F_1_k12
0
-3.7
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8200
Q38946
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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AMNALVATNRNFQRASRILGLDSKLEKSLLIPYREIKVECTIPKDDGSLVSYVGFRIQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVVDIPYGGAKGGIGCNPKDLSISELERLTRVFTQKIHDLIGIHRDVPAPDMGTNSQTMAWILDEYSKFHGHSPAVVTGKPIDLGGSLGREAATGLGVVFATEALFAEYGKSISDMTFAIQGFGNVGTWAAKAIFERGGKVVAVSDINGAISNPNGIDIAALLKHKAGNGSLKDFSGGDAMNPNDLLVHDCDVLIPCALGGVLNKENANDVKAKFIIEAANHPTDPDA...
8S3D_5_k12
0
-2.5
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284
P16528
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7SCI_1_k12
0
-2
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3260010
Q00511
[CH1][=Branch2][Ring1][=N][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C...
CC(C=CC=C(C)C=CC=C(C)CCCC(C)C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)C
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ADYQTIYTQIQARGPHITVSGEWGDNDRVGKPFYSYWLGKIGDAQIGPIYLGASGIAAFAFGSTAILIILFNMAAEVHFDPLQFFRQFFWLGLYPPKAQYGMGIPPLHDGGWWLMAGLFMTLSLGSWWIRVYSRARALGLGTHIAWNFAAAIFFVLCIGCIHPTLVGSWSEGVPFGIWPHIDWLTAFSIRYGNFYYCPWHGFSIGFAYGCGLLFAAHGATILAVARFGGDREIEQITDRGTAVERAALFWRWTIGFNATIESVHRWGWFFSLMVMVSASVGILLTGTFVDNWYLWCVKHGAAPDYPAYLPATPDPASLPG...
5O4C_6_k12
1
-7.7
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174
P00811
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5QCK_1_k12
0
-2.3
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174
P47929
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdNcVpPfHpKkSdSwLaPaEqGfIdRdPaGfTkVkLkAkIwAkGfLaVqPaPqNpAfSaRkFkHwVkNfLqLfClGdEdEdQpGlSgDwAtAqLwHiFwNmPqRgLqDvTvSfEwVtVwFiNwStKaEdQpGsSrWiGdRdEiEdRtGwPdGtVgPpFhQdRhGgQdPmFwEmVwLmIwIgAgShDpDfGfFtKfAiVdViGpDnAhQtYiHdHtFdRgHgRdLdPdLsArRsVgRtLmViEtViGhGgDrVtQgLtDdSdViRdImFd
SNVPHKSSLPEGIRPGTVLAIAGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
7N8G_1_k12
0
-2.4
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444959
Q02127
[CH2][Branch1][N][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC[N+](C)(C)O
MdAdTdGaDdEqRcFcYlAqEpHpLvMlPvTvLvQvGvLvLdDpPpEvSvAvHlRvLvAvVlRvFcTlSlLvGlLvLhPhRqApRpFdQdDqSdDpMqLqEwVfRdVaLqGnHaKiFfRsNhPqVeGeIaAdAeGpFsDaKaHqGlErArVqDvGsLrYvKrMlGvFgGsFeVyEeIyGhSqVaTwPaKaPaQdEqGfNdPdRpPpRfVkFaRdLqPpEvDqQlAkViIfNgRqYrGgFrNhShHnGhLlSvVnVsElHvRvLlRvAvRcQqQvKvQqAvKvLsTrEvDvGrLyPfLyGeVyNeLyGaKyNdKlTpSdVp...
MATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAG...
2PRL_5_k12
0
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753
P30376
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2X4Q_2_k12
0
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174
O43424
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KC8_1_k12
0
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679
P31224
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RH9_1_k12
0
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5288845
P0DTC1
[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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4O1S_2_k12
0
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s699
P0A2K1
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CN(C)C1NCNC2=C1NCN2
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3HYZ_1_k12
2
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5288834
P02699
[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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6YRQ_1_k12
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174
Q91MA7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6W4Z_3_k12
0
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131706840
P0DTC1
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64960
P03366
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58677165
P14350
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Cc1cc(C)c(CC2C(=O)Nc3ccccc32)[nH]1
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2X2M_2_k12
1
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444205
P0DTC1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3ZNL_2_k12
0
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140377908
Q3YV10
[CH1][=Branch1][Ring2][=CH1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)C=CO
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1UJW_4_k12
0
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s201
P04050
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1C=CC=CC1
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7VHC_1_k12
0
-4.5
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s896
O82413
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH2][CH0][Ring1][=Branch1][=CH1][Ring1][=C]
NC1=CNC2=CC=CCC2=C1
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MVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEELYIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAKWYSIPQCWRYERRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSSKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEREEVEAQLAVTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGYGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSPTPIPCAGFGFGDCVIVELLQEKRLLPDI...
4YPF_2_k12
2
-6.3
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s718
A0R5M7
[CH1][NH0][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][NH0][=NH0][NH0][Ring2][Ring1][C][H]
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C2NN=NN21
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QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPD...
1NOJ_2_k12
1
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71082
P0A6C0
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7U6H_2_k12
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444205
P46598
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1HJX_2_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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6D4E_1_k12
0
-2.9
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10267
Q06187
[C@@][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][=Branch2]
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O
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IQTQQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLE...
8HMS_2_k12
1
-8.5
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174
P22535
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VARGTLYIVAAPSGAGKSSIVNATLARDPQIALSISFTSRAMRPGEVNGQHYHFVSAEKFEQMIAAGDFFEHAWVHGDWKGTARQSVEPQLAAGQDVLLEIDWQGAQQVRQLVPGTVTVFILPPSKQALQDRMEAVIAQRLGAARDEMLHFNEFDYVIVNEVFDTAVDELCAIFTASRLRREAQKVRHAGLIQALLTPAVARGTLYIVAAPSGAGKSSIVNATLARDPQIALSISFTSRAMRPGEVNGQHYHFVSAEKFEQMIAAGDFFEHAWVHGDWKGTARQSVEPQLAAGQDVLLEIDWQGAQQVRQLVPGTVTVFI...
6WCT_2_k12
0
-2.9
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87901
Q9ZEU2
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3KIH_1_k12
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174
E7S4M0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3QHQ_1_k12
0
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s17
Q9I5I6
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OCCN1CCN(CCS(O)(O)O)CC1
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3OBB_3_k12
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5288834
P0DTC1
[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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8OKN_1_k12
0
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92332561
P0DO67
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8J66_1_k12
1
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81462
P10538
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OCCN(CCO)C(CO)(CO)CO
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6H9Y_1_k12
0
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447315
P04191
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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4UOV_6_k12
0
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996
Q14397
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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4W5Q_1_k12
2
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6957377
P33981
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C[C@H](O)C[NH2+]Cc1ccc2c(c1)OCO2
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5QHJ_2_k12
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445184
O22476
[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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SQSLYREIHQLISFKDVLPDKNLLPDWSSNKNPCTFDGVTCRDDKVTSIDLSSKPLNVGFSAVSSSLLSLTGLESLFLSNSHINGSVSGFKCSASLTSLDLSRNSLSGPVTTLTSLGSCSGLKFLNVSSNTLDFPGKVSGGLKLNSLEVLDLSANSISGANVVGWVLSDGCGELKHLAISGNKISGDVDVSRCVNLEFLDVSSNNFSTGIPFLGDCSALQHLDISGNKLSGDFSRAISTCTELKLLNISSNQFVGPIPPLPLKSLQYLSLAENKFTGEIPDFLSGACDTLTGLDLSGNHFYGAVPPFFGSCSLLESLALS...
6FIF_2_k12
0
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s837
Q27743
[ClH0][CH0][=CH1][CH1][NH0][Branch1][C][H][CH1][=CH1][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH2][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][=CH0][Ring2][Ring1][Ring1][CH1][=CH1][Ring2][Ring1][#Branch1]
CCN(CC)CCC[C@@H](C)NC1=C2C=CC(Cl)=CC2NC=C1
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1CET_1_k12
2
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s751
Q68T42
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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6UW3_1_k12
1
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753
Q06903
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3IUM_1_k12
0
-2.9
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RCRCVQESSVFIPRRFIDRIQILPRGNGCPRKEIIVWKKNKSIVCVDPQAEWIQRMMEVLR
5CBA_2_k12
0
-2.8
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[0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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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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5AMB_4_k12
0
-4.1
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O43464
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KAG_1_k12
0
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439352
Q9AGA6
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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2E8E_1_k12
0
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79015
P06010
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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2PB5_1_k12
0
-2.2
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25323044
P16442
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1R81_1_k12
2
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8178
Q9HTJ1
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3ZQA_5_k12
0
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s525
B8ZXI1
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CC1=C2CC(C3NNC(NC[C@@H](N)Cc4ccc(C)cc4)S3)=CC=C2NN1
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3L9M_1_k12
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Q5Y808
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
EdAlGqDlSqFlMlRlDvLvLlKvRvEcEvEvLlIlGvYvClRqEvEvAqLcKpEvPvAvAvMvVvEvAqVvTcAcTqVqWcPvQdNaAqEwTfTwVkDqSfLpLdSdQpGgEiRfKiLkKgLfVdEaPwLgRdVdGdDpRfSwVtVwFtLwViRaDrVvEvRvLgEdDiFwAiLkKiVwFgTwMdGpAdEpNcSqRlSvEvLvEvRvLlHvEcAlTqFvAvAlApRlLeLwLhPwSpDtAkViAfVgQpSpQdPdPaFqAcQfLtSpPpGdQdDvDvYtAtVtAgNrYiLmLtLiMtPhAdAfSsVdDfLqElLsLvFl...
EAGDSFMRDLLKREEELIGYCREEALKEPAAMVEAVTATVWPQNAETTVDSLLSQGERKLKLVEPLRVGDRSVVFLVRDVERLEDFALKVFTMGAENSRSELERLHEATFAAARLLLPSDAVAVQSQPPFAQLSPGQDDYAVANYLLLMPAASVDLELLFSTLDFVYVFRGDEGILALHILTAQLIRLAANLQSKGLVHGHFTPDNLFIMPDGRLMLGDVSALWKVGTRGPASSVPVTYAPREFLNASTATFTHALNAWQLGLSIYRVWCLFLPFGLVTPGIKGSWKRPSLRVPGTDSLAFGSCTPLPDFVKTLIGRFLN...
4LV5_3_k12
0
-2.1
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753
Q9NR97
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRAGYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIE
3LCT_1_k12
0
-3
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8172
P0AEX9
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6D66_4_k12
0
-2.5
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18609349
Q6RUF5
[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
EdVpDaKaRlRaEdIdNfNlElHqPfLaLeMeMaPeLfYeAfNdGqEvEvFvNvQvGvKdYqThFgWpGqGaDdTdLpTlGlKlWlEvNlIdPdDvDvLcKqPsYrTyVaIyQeLyHePdDaDpLhPdKlRdDaGpAgAvRvDvFnYvEvHvMvLqEvEvAqAqKqYdVaNdPpKvTvGrKdNrEdPrIgPaVyIeLyTaVqYaTeAlGnNlMdPsYvYgTdSnAsHvWnLqSdTlSvWnIvDlKvMcYlQvKvYhPsNsLdHqGaIyFeShTeAySnYlWvIpWnAdNpDcIvElNvKvAlAlDsYrLlKvVsSqAqKv...
EVDKRREINNEHPLLMMPLYANGEEFNQGKYTFWGGDTLTGKWENIPDDLKPYTVIQLHPDDLPKRDGAARDFYEHMLEEAAKYVNPKTGKNEPIPVILTVYTAGNMPYYTSAHWLSTSWIDKMYQKYPNLHGIFSTASYWIWANDIENKAADYLKVSAKNGGYFIWAEQNVGSAIEKAFGKNGKIAFQKSVDKYWKNLIFMFKNTPAAEGNDSTTESYMKGLWLSNHTYQWGGLMDTWKWYETGKWKLFASGNIGKSQGDRQWLTEPESMLGEEALGVYLNGGVVYNFEHPAYTYGVNNKESLLFSEVIKEFFRYVIAH...
4D6J_5_k12
2
-5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8064
Q9L9E7
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
SdIdSdKlDpSfRqIeAeIeIeGaAqGaPlAlGsLlAlAlGlMvYlLnEvQvAvGnFnHqDnYyTaIyLaEhRqTaDpHaVhGhGvKqCqHdSwPdNdYdHpGhRfRtYdEhMpGgAdIfMwGdVfPpSpYlDvTlIvQvEvIlMcDvRvTlGvDdKdVlDdGfPdKfLaRfReEwFeLaHaElDlGqEdItYdVdPqEcKpDpPpVpRlGnPcQlVqMvAvAlVlQvKqLvGlQvLcLcAvTpKvYfQdGpYlDqAdNqGfHcYqNvKpVtHdElDlLqMlLfPqFqDcEsFsLcAvLvNsGvCnEnAsAvRcDvLlWl...
SISKDSRIAIIGAGPAGLAAGMYLEQAGFHDYTILERTDHVGGKCHSPNYHGRRYEMGAIMGVPSYDTIQEIMDRTGDKVDGPKLRREFLHEDGEIYVPEKDPVRGPQVMAAVQKLGQLLATKYQGYDANGHYNKVHEDLMLPFDEFLALNGCEAARDLWINPFTAFGYGHFDNVPAAYVLKYLDFVTMMSFAKGDLWTWADGTQAMFEHLNATLEHPAERNVDITRITREDGKVHIHTTDWDRESDVLVLTVPLEKFLDYSDADDDEREYFSKIIHQQYMVDACLVKEYPTISGYVPDNMRPERLGHVMVYYHRWADDP...
2B9Y_1_k12
0
-3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8117
Q04609
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
GdSdMpFlDqLcQaGlRaSeVeVeVfTeGvGlTlKfGfIlGnRvGlIqAlTqVlFsAlRlAsGnAyNaVyAeVyAeGeRaSdTpAvDsIqDvAvCsVlAvDvLsDpQvLnGhSnGhKhVyIhGyVaQhTaDqVlSlDdRlAvQrClDlAvLsAlGvRvAsVcEvEvFsGvGfIhDaVeVyCeAlNeAwGfVdFfPfDfAdPaLpAvTgMqTdPpEcQnLlNvGvIrFcAsVtNlVpNsGsTlFvYsAnVcQvAsCrLvDvArLnIlAvSnGlSqGhReVyVeLyTeSaSaIcTdGqPvIpTdGhYdPgGrWgSpHsYnGs...
GSMFDLQGRSVVVTGGTKGIGRGIATVFARAGANVAVAGRSTADIDACVADLDQLGSGKVIGVQTDVSDRAQCDALAGRAVEEFGGIDVVCANAGVFPDAPLATMTPEQLNGIFAVNVNGTFYAVQACLDALIASGSGRVVLTSSITGPITGYPGWSHYGATKAAQLGFMRTAAIELAPHKITVNAIMPGNIMTEGLLENGEEYIASMARSIPAGALGTPEDIGHLAAFLATKEAGYITGQAIAVDGGQVLPESLDAIAT
3PK0_2_k12
0
-3.7
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1...
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8117
Q92769
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7KBG_1_k12
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s460
P34047
[CH0][=Branch1][=N][=CH1][C@H1][CH1][=CH1][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][#Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][C@@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][Branch1][H]
NC[C@H]1NC(=CC2C=CC(=O)C=C2)C(=O)N1CC=O
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4JEO_1_k12
2
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s55
P0DTC1
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OS(O)(O)CCCNC1CCCCC1
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7TWC_2_k12
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s161
O05394
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90655273
Q9Y233
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OS(O)(O)CCN1CCOCC1
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5PWI_1_k12
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679
Q01063
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RH5_1_k12
0
-1.7
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s666
P33038
[C@H1][CH2][C@@H1][Branch2][Ring2][Ring2][OH0][CH0][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][O][H][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2][CH2][NH0][Ring2][Ring1][Branch2][CH0][=Branch1][C][=OH0][C@@H1][Bran...
COc1ccc2c(c1)NC(C(F)(F)F)=C(O[C@@H]1C[C@@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C1)N2
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MASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVAFIPVESLETTM
7L7P_2_k12
1
-11.4
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126476617
O67642
[C@@][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][#Branch2][CH2][OH0][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][CH2][OH0][C@@H1][OH0][C@H1][Branc...
CCCCCCCC[C@@](CCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
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VPRMVVLHSLLGMAVLIAIAVLLSTDRKAINIRTVAGAFLIQVALGALVLYVPQGRDMLGEASKTISNVIAYGNNGVDFLFGGLVSEKMFEVFGGGGFVFALRVLPMIVFFSSLMAVLYYIGVMQLLIKVIGGFLQKMLGTSKAESMSAAASIFVGQTEAPLVVRPYIRRMTESELFAVMSGGLASVAGSVLAGYVQMGVPLPYLIAASFMAAPGGLLFAKLLVPETERTQNDAEVLAENEDEKPTNVIDAAASGAVTGAQIAIAVGASLLAFVALIAMINGIIGGVGGWFGHGDLTLQAILGWLFSPLAWVIGVPWSEA...
5L2A_1_k12
2
-5.4
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439709
P11310
[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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6S1T_4_k12
2
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s1021
P00760
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH1][=CH1][OH0][H]
OC=COCCOCCOCCOCCO
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4AOQ_1_k12
0
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174
P42212
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGIT
4KAG_1_k12
0
-3
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174
P03366
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2UZ0_2_k12
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7848
Q99640
[CH2][Branch1][Ring1][CH2][CH3][SH0][H]
CCCS
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3RZG_2_k12
0
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24139
Q8NJT4
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5AJC_2_k12
2
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679
Q9I3D1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SQKFDVVVIGAGPGGYVAAIRAAQLGLKTACIEKYIGKEGKVALGGTCLNVGCIPSKALLDSSYKYHEAKEAFKVHGIEAKGVTIDVPAMVARKANIVKNLTGGIATLFKANGVTSFEGHGKLLANKQVEVTGLDGKTQVLEAENVIIASGSRPVEIPPAPLTDDIIVDSTGALEFQAVPKKLGVIGAGVIGLELGSVWARLGAEVTVLEALDKFLPAADEQIAKEALKVLTKQGLNIRLGARVTASEVKKKQVTVTFTDANGEQKETFDKLIVAVGRRPVTTDLLAADSGVTLDERGFIYVDDHCKTSVPGVFAIGDVV...
5U8W_1_k12
0
-2.5
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s952
P02699
[CH1][=Branch1][#C][=CH1][CH1][Branch1][#Branch2][CH2][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)C=CCC(C)C=CC1=C(C)CCCC1(C)C
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MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTT...
2PED_7_k12
1
-10.3
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s29
O00560
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
5HPB_1_k12
1
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10630591
Q4D3W2
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5OH3_1_k12
2
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174
P56817
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7C0T_5_k12
0
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174
P12314
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7D5X_3_k12
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444205
P40288
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1DIY_2_k12
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753
O94923
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OCC(O)CO
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6I02_4_k12
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1YAA_2_k12
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995168
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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O55071
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7A9E_2_k12
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s232
P30328
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1I3L_2_k12
1
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4369456
P08179
[C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][H][H][OH0][C@@H1][Ring1][P][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O
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1C3E_2_k12
2
-6.8
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174
Q9KWH3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6W26_2_k12
0
-2.7
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2EJ1_2_k12
0
-3.5
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32838
Q99835
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
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6FDS_2_k12
0
-2.6
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444205
P71411
[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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6V13_1_k12
0
-4.1
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20782785
P01857
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][#C][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH1][=CH1][Ring2][Ring1][Ring2]
O=C(O)c1ccc(CCc2ccc(O)cc2)cc1
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8R1N_1_k12
1
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s19
C7C422
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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HMISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR
5Z6L_1_k12
1
-11.6
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11146
P00396
[C@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=O...
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
6NMF_6_k12
2
-5
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10218498
Q8DIQ1
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70008
Q6B0I6
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3DN3_2_k12
2
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8117
O15178
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3S6M_2_k12
0
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s914
Q65900
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CCN1CC(C(=O)NCc2ccc(F)cc2)=CN1
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7H3Y_1_k12
2
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