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
s421
P31224
[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][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2...
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)CO[P@](=O)(O)OCCN
MdPlNlFvFqIlDvRpPqIvFvAlWvVvIlAlIvIvIlMlLvAlGlGvLvAlIqLvKpLfPfVfAdQaYfPpTpIqAaPfPwAkVkTkIkSkAwSfYdPfGqAaDaAqKvTcVlQcDpTqVpTvQlVlIlElQvNlMpNpGpIqDpNqLfMpYwMwSwSkNkSrDfSgTnGrTmViQiIiTmLtTtFgEaSgGpTdDdAnDvIvAnQlVvQsVsQvNvKsLvQvLvAsMlPvLsLhPdQpEsVrQvQvQrGpViSdViEfKiSfSdSlSaFfLqMfVkVwGkVkIdNfTqDvGlTpMdTfQlEfDrIqSlDqYcVcAvAf...
MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPGADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPVDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILLKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALDTAAAIRAELAKMEPFFPSG...
6ZO9_4_k12
0
-4.9
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s908
Q6B0I6
[NH0][Branch2][Ring1][#Branch2][C@H1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][NH0][Branch2][Ring1][P][CH2][C@H1][Branch1][P][OH0][CH2][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Branch1][C][ClH0][CH1][=CH...
Clc1ccc(C(c2ccc(Cl)cc2)N2C=CN(C[C@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)C2)cc1
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DQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMT
7PSZ_1_k12
1
-9.3
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144947008
P0DOX5
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH1][=CH1][Ring1][=C]
NC1=CC2=CC=CNC2C=C1
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GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTGAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISE...
7H8N_2_k12
2
-5
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9838047
P05413
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7FFX_3_k12
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s728
P29476
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6E3A_1_k12
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8117
P56625
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PF4_1_k12
0
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s166
Q28811
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1S
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1H5V_2_k12
0
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ASPFRLASAGEISEVQGILRTAGLLGPEKRIAYLGVLDPARGAGSEAEDRRFRVFIHDVSGARPQEVTVSVTNGTVISAVELDTAATGELPVLEEEFEVVEQLLATDERWLKALAARNLDVSKVRVAPLSAGVFEYAEERGRRILRGLAFVQDFPEDSAWAHPVDGLVAYVDVVSKEVTRVIDTGVFPVPAEHGNYTDPELTGPLRTTQKPISITQPEGPSFTVTGGNHIEWEKWSLDVGFDVREGVVLHNIAFRDGDRLRPIINRASIAEMVVPYGDPSPIRSWQNYFDTGEYLVGQYANSLELGCDCLGDITYLSPVI...
5ZPS_2_k12
0
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985
Q9BPX1
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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ALLQAEVLSRDIRAKKIASIADVCESMKEQLLVLVEWAKYIPAFCELPLDDQVALLRAHAGEHLLLGATKRSMVFKDVLLLGNDYIVPRHCPELAEMSRVSIRILDELVLPFQELQIDDNEYAYLKAIIFFDPDAKGLSDPGKIKRLRSQVQVSLEDYINDRQYDSRGRFGELLLLLPTLQSITWQMIEQIQFIKLFGMAKIDNLLQEMLLGG
8C1L_1_k12
2
-6.4
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31275
A0A172J1V3
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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MERPESELIRQSWRVVSRSPLEHGTVLFARLFALEPSLLPLFQYNGRQFSSPEDSLSSPEFLDHIRKVMLVIDAAVTNVEDLSSLEEYLTSLGRKHRAVGVRLSSASTVGESLLYMLEKSLGPDFTPATRTAWSRLYGAVVQAMSRGWDGE
6H6C_1_k12
0
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3777159
Q58338
[C@@][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
GdIvIvNlRvVvVlQlLvLvIlIcScYvFlVvGpWcVvFcLpHvEvKvAlYlQkVdRkDfTfApIkEdSkSaVkVfTkKdVkKfGdSwGfLaYfApNnRdViMdDtVcSvDrYqVwTpPpPhQrGgTgSlVkFiVwIgIfTwKwMkIqVkTdEfNwQwMaQfGdFkCdPfEfSaEdEcKlYqRfCdVdSdDlScQsCqGdPpEpRrLdPdGfGqGaIaLfTpGsRdCkVaNcYpSdSpVvLtRiTgCtEmIhQtGhWtCpPdTgEgVhDdTdVdEgTgPgItMgMvErAlEqNfFmTkImFfImKwNmSwImRaFrPvLv...
GIINRVVQLLIISYFVGWVFLHEKAYQVRDTAIESSVVTKVKGSGLYANRVMDVSDYVTPPQGTSVFVIITKMIVTENQMQGFCPESEEKYRCVSDSQCGPERLPGGGILTGRCVNYSSVLRTCEIQGWCPTEVDTVETPIMMEAENFTIFIKNSIRFPLFNFEKGNLLPNLTARDMKTCRFHPDKDPFCPILRVGDVVKFAGQDFAKLARTGGVLGIKIGWVCDLDKAWDQCIPKYSFTRLDSVSEKSSVSPGYNFRFAKYYKMENGSEYRTLLKAFGIRFDVLVYGNAGKFNIIPTIISSVAAFTSVGVGTVLCDIIL...
5SVM_4_k12
0
-3.6
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s265
O75469
[C@@H1][Branch1][Ring1][OH0][CH3][CH2][C@@H1][Branch2][Ring1][N][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=N][CH2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][CH2][OH0][H][=OH0][NH0][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][C][NH0][Branch1][C][H][...
CO[C@@H]1C[C@@H](C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIqCdTdSpEvDaMfLaNpPdNpYsEvDvLsLvIvRpKdSdNqHvNrFiLfViQdAdGpNpVdQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIcDdYdDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQ...
8OKL_2_k12
1
-7.6
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174
P05882
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4GYQ_1_k12
0
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176
Q8DPT4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2J40_5_k12
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753
Q0CRX0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6U0K_1_k12
0
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445184
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445184
P15379
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6WY0_5_k12
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813543
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6V40_1_k12
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s821
P23724
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4R02_1_k12
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P35163
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7PV7_2_k12
0
-1.8
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1567
P03367
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3KF0_4_k12
0
-2.5
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s2
P04578
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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EVVLVNVTENFNWCKNDMVEQMHEDICSLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSSQLLLNGSLAEEEVVIRSCNFTDNAKTIIVQLNTSVEINCTGAGHCNIARAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHWFNCGGEFFYCNSTQLFNSTWFNSGSDTITLPCRIKQIINMWCKVGKMMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIEQVQLVESGGGVVQP...
3IDX_2_k12
2
-5.1
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54675769
Q9KVX3
[CH3][CH0][=CH0][Branch2][Ring2][C][OH0][C@@H1][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][C@H1][Branch1][Ring1][OH0][CH3][C@@H1][Branch1][O][OH0][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][C@H1][Ring1][S][OH0][H][CH1][=CH1][CH0][=CH0][Ring2][Ring1][=Branch2][OH0][CH0][=Branch1][C][=OH0][CH0][Branch2][Ring1]...
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
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RGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCDEIIVTIHEDESVSVSDNGRGIPTDIHPEEGVSAAEVILTILHAGGKSGGLHGVGVSVVNALSSKLHLTIYRAGQIHEQEYHHGDPQYPLRVIGETDNTGTTVRFWPSAETFSQTIFNVEILARRLRELSFLNAGVRIVLRDERINLEHVYDYEG
7PQI_2_k12
1
-8.8
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753
P11197
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VKI_1_k12
0
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174
P42330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3R94_2_k12
0
-2.9
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444205
P20917
[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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GHWGAWMPSTISAFEGTCVSIPCRFDFPDELRPAVVHGVWYFNSPYPKNYPPVVFKSRTQVVHESFQGRSRLLGDLGLRNCTLLLSTLSPELGGKYYFRGDLGGYNQYTFSEHSVLDIVNTPNIVVPPEVVAGTEVEVSCMVPDNCPELRPELSWLGHEGLGEPTVLGRLREDEGTWVQVSLLHFVPTREANGHRLGCQAAFPNTTLQFEGYASLDVKYPPVIVEMNSSVEAIEGSHVSLLCGADSNPPPLLTWMRDGMVLREAVAKSLYLDLEEVTPGEDGVYACLAENAYGQDNRTVELSVMYAPWKPTVNGTVVAVE...
5LF5_2_k12
0
-4.2
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11351266
P04058
[C@H1][Branch1][Ring2][OH0][CH2][CH3][Branch2][Ring1][Branch1][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][#Branch2][CH2][SH0][CH0][=CH1][CH1][=CH0][Branch1][Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH1][CH0][Branch1][C][CH3][=CH1][Ring1][N]
CCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
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MQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
8HUP_1_k12
1
-9
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753
P11086
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdTdLdSdTpKqQlKlQvFvLlKvGvLvAcHvHpLdNdPaVpVeMeLdGdGvNvGaLdTdEvGvVsLlAvEvIvElNvAvLcNqHvHaEqLkIhKkVyKfVyApGdAdDdRdEvTrKlQvLvIsIvNvAvIsVcRvEvTnKvAwAdQfVsQdTdIdGdHrIiLtViLtYgRdPaSyEpEdAgKdIdQdLtPd
TTLSTKQKQFLKGLAHHLNPVVMLGGNGLTEGVLAEIENALNHHELIKVKVAGADRETKQLIINAIVRETKAAQVQTIGHILVLYRPSEEAKIQLP
1JO0_1_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0]
s608
P06820
[OH0][=CH0][CH1][Branch2][Ring1][Ring1][CH1][CH1][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][Ring1][#Branch2][CH1][=CH1][...
O=C1C=CN(c2cccc(C(F)(F)F)c2)NC1C1C=CNN1c1ccccc1
EdWlQvGvLlMlQpFdTdLdPdVpRvLvCvKvEvIlElLdFlHqFdDaIcGvPvFpEvNvMcWlPlGnIvFlVlYvMlVlHcRvSqCqGnTpSvClFfEdLsEsKlLsCsRqFlIsMvSvVqKqKvNqYaRdRpVaPlYaHrNhWqKsHlAlVsTqVlAlHsCnMlYsAnIlLcQvNlNvHvTvLlFdTdDsLlElRnKnGlLlLsIlAlCsLnCqHlDqLgDnHpRdGlFdSdNpSvYvLcQcKvFvDvHpPvLqAcAvLvYpSvTpSpTrMrElQvHvHsFlSvQvTsVvSvIqLcQpLdEvGsHnNvIrFcSvTvLd...
EWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE
3WYK_1_k12
1
-9.2
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62551
Q9XDN1
[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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5JFN_2_k12
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8117
P9WNX1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8TA1_1_k12
0
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447315
P25321
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3WN6_1_k12
0
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3014053
P00490
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4OR2_3_k12
2
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3776
O54288
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
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6H2R_2_k12
0
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447053
P01857
[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
VdFdLkFdPwPfKaPlKvDqTlLlMdIqSpRhTwPtEkViTkCdVkVdSaTpDdPaVwKdFkNwWkYdVwDlVhEtVdHdNpAkKdTkKdPdRwEdEdQdYpNvSrTdYtRiViVmSiVmLdTtVdLhHsQvDcWqLvNvGwKiEkYmKwCiKwViSdSvTiIdEiKdTiIdSgKfAdKdGdQdPwRwEdPkQdVwYdTkLdPfPfSdRpEvEcMlTvKpNqQkVtSkLiTkCiLkViKdGfFtYpPpSqDrIkAdVkEfWkEdSfNpGpQdPgEaNdNaYkKdTkTdPgPwVdLqDdSpDvGrSgFtFmLiYmSiKiLh...
VFLFPPKPKDTLMISRTPEVTCVVSTDPVKFNWYVDVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSSTIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSL
7LFN_5_k12
0
-2.8
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s649
P19549
[OH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][#Branch1]
CC1=CCNC=C1NC(=O)Cc1cccc(Br)c1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAsGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GE9_2_k12
2
-6
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s299
P39651
[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][=CH...
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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
SdTcAaGqKhVwIdKwCfKwAfAfVwLdWaEaEaKlKdPfFtSdItEdEiVkEiVfAgPhPeKaAaHqEkVfRkIwKfMfVfAkTfGkIdCdRvSvDqDnHcVcVnSnGqTqLqVdTaPdLpPrVaIqAdGgHfEqAfAkGtIfVtEcSqIhGhEpGpVqTdTqVdRhPgGgDfKiVkIhPfLaWlTqPfQqCpGcKpCdRpVqCnKpHpPpEqGhNaFrCdLpKlNwDcLrSpMpPhRlGqTdMaQsDvGsTaShRrFiTdCdRpGnKhPgIgHgHyFhLsGqThSsTnFrSiQrYmThVmVhDgEnIrSgVmAaKtIa...
STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLWTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
1AXE_1_k12
1
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4369116
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4RCO_4_k12
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s227
P0ABQ6
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5KQ5_2_k12
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B0YN54
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4N9Q_1_k12
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s232
P0AEK6
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7UM8_2_k12
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s178
P00371
[CH0][Branch2][Ring1][Ring1][CH0][Branch1][#C][NH0][Branch1][C][H][CH2][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=OH0][=CH1][CH1][=CH0][Branch1][=C][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][H][CH1][=CH1][Ring2][Ring1][#Branch1]
NNNc1ccc(C(=O)NCCC(F)(F)F)cc1
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6HOC_1_k12
1
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42433498
P24941
[C@H1][Branch2][Ring1][Branch2][OH0][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH0][Branch1][C][ClH0][=CH0][Ring1][N][Ring1][Branch2][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][Ring2][Ring1][N]
OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O
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ADTIVAVELDSYPNTDIGDPSYPHIGIDIKSIRSKSTARWNMQTGKVGTAHISYNSVAKRLTAVVSYSGSSSTTVSYDVDLTNVLPEWVRVGLSATTGLYKETNTILSWSFTSKLKTNSIADANALHFSFNQFTQNPKDLILQGDATTDSDGNLELTKVSSSGSPQGSSVGRALFYAPVHIWESSAVVASFDATFTFLIKSPDSEPADGITFFIANTDTSIPSGSSGRLLGLFPDAN
4MYE_1_k12
2
-6.1
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5RCN_1_k12
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679
Q54277
[OH0][=S@@][Branch1][C][CH3][CH3]
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5LLG_2_k12
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44468169
P18946
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2WGU_1_k12
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445184
Q91MA7
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5VTQ_5_k12
0
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s608
P51449
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6UCG_1_k12
1
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679
Q8DIF8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6YHC_2_k12
0
-1.9
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444205
P04578
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KFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKY...
5E97_4_k12
0
-4
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s216
P0C0Y9
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CN1CCN(S(=O)(=O)c2cc(F)c(F)cc2C2=CC=C3NC(N)NC(C(=O)N4Cc5ccccc5C4)=C3C2)CC1
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5LO0_1_k12
1
-13.5
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90655273
P55264
[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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ADAAAGAQVFAANCAACHAGGNNAVMPTKTLKADALKTYLAGYKDGSKSLEEAVAYQVTNGQGAMPAFGGRLSDADIANVAAYIADQAENNKW
4EIC_1_k12
0
-3.9
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767
P00747
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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LDDYVNTQGASLFSVTKKQLGAGSIEECAAKCEEDEEFTCRAFQYHSKEQQCVIMAENRKSSIIIRMRDVVLFEKKVYLSECKTGNGKNYRGTMSKTKNGITCQKWSSTSPHRPRFSPATHPSEGLEENYCRNPDNDPQGPWCYTTDPEKRYDYCDILECEEECMHCSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRELRPWCFTTDPNKRWELCDIPRCTTPPPSSGPTYQCLKGTGENYRGNVAVTVSGHTCQHWSAQTPHTHNRTPENFPCKNLDENYCRNPDGKRAPWCHTTNSQ...
4DUR_2_k12
0
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s578
P60016
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4RPQ_2_k12
1
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753
Q9SU56
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7SCF_3_k12
0
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753
P24941
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4G3A_1_k12
0
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444279
A2RI47
[CH2][Branch1][=N][CH2][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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4HAR_1_k12
2
-5.3
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445796
P12497
[CH2][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=P(O)(O)OC[C@H]1OC[C@H](O)[C@@H]1O
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7XEY_2_k12
2
-6.1
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Q81Q29
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174
P25321
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8DVC_1_k12
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P28482
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2Y9Q_1_k12
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444205
Q6AXV9
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7PXI_1_k12
0
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s173
Q9ESU6
[NH0][Branch1][=N][CH2][CH2][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][C]
OCCN1CCN(CCS(O)(O)O)CC1
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VLIFHGKPVHGAIFDMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQCLGLSATTAEKLAQRLYGVDVPYKEIRKRADEMELEHIRKHGVPIKKGLVQVLERLRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEIFLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLEKAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIGGGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDERIENMSIVDSDNEQQ...
7OCP_1_k12
2
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753
P29274
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVQLVESGGGLVQPGGSLRLSCAVSGYSITSGYSWNWIRQAPGKGLEWVASITYDGSTNYNPSVKGRITISRDDSKNTFYLQMNSLRAEDTAVYYCARGSHYFGHWHFAVWGQGTLVTVSSGSDIQLTQSPSSLSASVGDRVTITCRASQSVDYDGDSYMNWYQQKPGKAPKLLIYAASYLESGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSHEDPYTFGQGTKVEIKG
7SHY_5_k12
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753
Q9HCG7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TAD_1_k12
0
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1567
P10968
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3C81_1_k12
0
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92332561
P73922
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O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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7ES2_1_k12
1
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s713
P21524
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3S87_1_k12
1
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174
P0C6U8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1B63_1_k12
0
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64960
P01857
[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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LPSGIELHNRDFLTDAAHLPDASIDLIVADPPYGLGKDYNDSDKRSGDDFLAWTREWLELAIPKLKPSGSMYIFCTWQYAPEIFSFLKTQLTMVNEIIWDRRVPSMGGTTRRFTSVHDNIGFFAVSRAYYFDLDPVRIPYDADTKKARSRKLFEGSKWLEMGYNPKDVWSVSRLHRQHAERVDHPTQKPLEIIERMVLASCPPGGRVLDPFMGSGTTAVACARQGRDFVGYEINESYCAIAHERVNALLPSGIELHNRDFLTDAAHLPDASIDLIVADPPYGLGKDYGNDSDKRSGDDFLAWTREWLELAIPKLKPSGSM...
9C3U_3_k12
0
-4.1
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5232593
P55201
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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PPPVRDWPALDLDGPEFDPVLAELMREGPLTRVRLPHGEGWAWLATRYDDVKAITNDPRFGRAEVTQRQITRLAPHFKPRPGSLAFADQPDHNRLRRAVAGAFTVGATKRLRPRAQEILDGLVDGILAEGPPADLVERVLEPFPIAVVSEVMGVPAADRERVHSWTRQIISTSGGAEAAERAKRGLYGWITETVRARAGSEGGDVYSMLGAAVGRGEVGETEAVGLAGPLQIGGEAVTHNVGQMLYLLLTRRELMARMRERPGARGTALDELLRWISHRTSVGLARIALEDVEVHGTRIAAGEPVYVSYLAANRDPDVFP...
2DKK_1_k12
0
-2.5
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753
P18946
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KTSRKVVIVGTGFVGTSIAYAMINQGVANELVLIDVNQEKAEGEALDLLDGMAWGEKNVSVWSGTYEECQDANLVILTAGVNQKPGQTRLDLVKTNATITRQIVKEVMASGFDGIFVVASNPVDILTYLTWQESGLPASRVVGTGTTLDTTRFRKEIALKLAVDPRSVHGYILGEHGDSEVAAWSHTTVGGKPIMEYVEKDHRLEENDLTVLADKVKNAAYEIIDRKKATYYGIGMSTTRIVKAILNNEQAVLPVSAYLNGEYGEEDIFTGVPSIVDENGVREIIDLSITPQEKAMFHQSVSELKAVLDTVRLKTSRKVV...
3WSW_1_k12
0
-4.3
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8117
P28523
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4DGM_1_k12
0
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447315
P37432
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3NSG_4_k12
0
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174
635254
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3C8O_1_k12
0
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156613438
Q32JT0
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][SH0][H][C@@H1][Branch1][P][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][H]
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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4IHH_2_k12
2
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s697
P9WNX1
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CCOC(=O)C1=CSC(C)N1
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6VS8_2_k12
2
-5.1
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174
P07686
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PALWPLPLSVKMTPNLLHLAPENFYISHSPNSTAGPSCTLLEEAFRRYHGYIFGTQVQQLLVSITLQSECDAFPNISSDESYTLLVKEPVAVLKANRVWGALRGLETFSQLVYQDSYGTFTINESTIIDSPRFSHRGILIDTSRHYLPVKIILKTLDAMAFNKFNVLHWHIVDDQSFPYQSITFPELSNKGSYSLSHVYTPNDVRMVIEYARLRGIRVLPEFDTPGHTLSWGKGQKDLLTPCYSKLDSFGPINPTLNTTYSFLTTFFKEISEVFPDQFIHLGGDEVEFKCWESNPKIQDFMRQKGFGTDFKKLESFYIQK...
1O7A_2_k12
0
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s70
P0CG30
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MRVGFIGLGIMGGPMATHLLKAGFLAAVYNRTREKTKPFAEAGVYVAESPADLAKRVDVVIVMVSDAPDVEQVLFGPSGVVEGARPGLIVVDMSTNSPDWARKFAERLAQYGIEFLDAPVTGGQKGAIEGTLTIMVGGKEELFHRLLPIFKAMGRDIVYMGPVGYGQAMKLVNQVVVALNTVAMVEGLKLAKALGLDMDKVAEVLTRSGAIELYLPKLLKGDLSPGFKAEHLKKDLGYVLEEARKRGVKLPGAELAYELYRKMVEDGAGSLGIHALGFY
3W6U_1_k12
1
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8172
Q06278
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6W1D_3_k12
0
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s490
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107689
A6T6Z0
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5S82_2_k12
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753
P16442
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2F1G_2_k12
0
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8117
Q91VI7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3TSR_2_k12
0
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s17
Q05793
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OCCN1CCN(CCS(O)(O)O)CC1
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PIMVTVEEQRSQSVRPGADVTFICTAKSKSPAYTLVWTRLHNGKLPSRAMDFNGILTIRNVQPSDAGTYVCTGSNMFAMDQGTATLHVQ
1GL4_1_k12
0
-3.8
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18609349
Q99036
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CC(=O)N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
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7V7K_1_k12
0
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s719
P0DTC1
[OH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3][C@][Branch1][N][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][CH2][CH2][Ring1][#Branch2]
CC1=CCNC=C1NC(=O)C1(c2cccc(Cl)c2)CC1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBO_2_k12
2
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445184
Q9C9G4
[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
TdNpTlScGdSdCcKvGvRpCaFcEnLdQdDcCaRdCrDnNqLcCcKvSvYvSvSrChCrHpDcFsDcEvLqCqLqKaTqApRpGhWqEdCdTaKlDvRqCaGqEpVdRdNdEsErNhApCfHhCrShEpDcCcLlSvRlGqDgChCrTlNcYnQcVvVhChKvGvEdSdHqWpVlDpDdDdCqEdEdIqRqVfPaEdCdPdApGlFpVpRaPfPfLeIeIeFeSeVeDeGaFfRaAlSvYvMcKvKvGaScKvVqMqPsNlIvEnKvLlRfSqCfGfTeHwAaPsYfMaRfPaVaYfPqTlKdTdFpPqNqLvYlTlLl...
TNTSGSCKGRCFELQDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIRVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYL...
5HRT_1_k12
0
-4.9
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