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
174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
RdVaSqSaGeReDeLdNlCdVdPpEaIcAvDvTvLvGvAvVrAvKvQlGpFhDfFaLyCeMyPaVqFaHrPlRpFlKqRqEaFcIpQdEpPdArKnNvRdPdGdPpQrTgRdSdDlLvLsLdSdGlRvDcWqNqTgLhIyVeGhKeLdSrPpWqIqRdPcDpSdKpVdEpKrIsRvRvNsSsElAvAsMvLlQvErLvNvFvGsAvYvLsGnLhPqAeFyLeLdPeLqNqQdEqDdNpTlNrLvAlRvVsLvTlNvHsIcHpTpGdHpHdSrShMaFyWeMyReVfPeLlVfAhPpElDqLpRdDdDlIpIdEpNvArPg...
RVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSCSYLQYLEYLSQNRPLFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIY...
7S0U_3_k12
0
-3.5
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679
P79800
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFmLwViQgAdGpNnVdQtLwRgVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQSGFRKMAFPSGKVE...
7GAV_1_k12
0
-2.6
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s220
P15659
[CH1][=Branch2][Ring1][#C][=CH1][CH1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Branch1][=C][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][NH0][Ring1][=C][H][CH1][NH0][Branch1][C][H][NH0][CH0][Branch1][C][CH3][=CH1][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Ring1][=Branch2][NH0][Ri...
CC1=CNC(C)=C2NC(C=CC3NC(C4=CNNC4)NN3C)NN12
LdMdQqFqTdLdPdVvRvLcCnKvEqIlElLdFlHqFdDqIpGdPdFpEpNvMcWlPlGsIvFlVvYnMlVcHcRvSlCqGnTpSpClFfEdLvEqKlLsCvRqFlIlMvSvVqKqKvNqYaRdRdVaPlYaHrNhWqKsHlAlVsTqVlAlHsCnMvYsAnIlLcQvNlNvHvTpLlFdTdDnLlElRsKvGqLvLsIlAlCsLsCqHlDqLgDnHpRpGlFaSdNpSvYlLcQvKvFvDvHpPpLlAcAvLvYpSvTpSlTsMrElQvHvHsFlSvQvTsVvSvIsLcQpLdEpGsHnNvIgFpSvTpLdSdSpSvEs...
LMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SFY_1_k12
1
-9.7
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444205
Q9P121
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6DLF_1_k12
0
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s237
Q9ERK0
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C[C@]1(n2c3ccccc3c3c4c(c5c(c32)N=C2C=CC=CC25)C(=O)NC4)OCC[C@]1(O)CO
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5WNJ_1_k12
1
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92276885
Q5XIM7
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C[C@@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
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5ZH3_1_k12
1
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P00766
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6503
P46423
[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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HMPAPKTIYIAGPAVFHPDNGEAYYNNVRALMKGKDVVPLIPTDNIATGAVNIRNKNIDMIRACDAIIADLSPFRSKEPDCGTAFELGYAAALGKVLLTFSTDTRPMVEKYGSEMADGLSVENFGLPFNLMLHDGTDVFDSFEAAFAYFVEHHLT
6QAI_1_k12
0
-3.1
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826195
P29274
[CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][CH1][=CH1][Ring1][S]
OCc1ccc(Oc2ccccc2)cc1
VdDfTlClSfLpAwSdPdAvSqVaCkRaTfKaHeLwHeLwReCwSeVqDdFlTvRqRlTkLiTwGtTkAiAkLtTwVmQfSgQqEaDaNfLdRfSkLiVkLwDfTaKaDqLkTdIwEpKfVkVdIwNpGrQdEtVfKdYkAdLwGaEdRqQpSpYlKrGhStPiMiEmItSgLhPpIgAgLdSgKhNrQdEiItViIiEmIiStFiEmTaShPsKlSqSlAqLkQaWkLaTqPlEvQlTaSpGnKsEpHkPiYkLmFkSgQqCcQpApIhHrCvRnArIrLdPiChQrDrTfPqSqVhKwLyTwYyTkAyEkVySkVyPq...
VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
7AV2_2_k12
1
-9.3
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284
Q9GKL7
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6XS5_3_k12
0
-2.7
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s664
Q16658
[CH1][=CH0][Branch1][#Branch2][CH2][N@+1][Branch1][C][H][Branch1][C][H][H][OH0][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][Ring1][=N]
[NH3+]Cc1ccc(CO)o1
SdTkGfSkAwTkTwTaPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDgFeDkTlGfSaSwDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTdIhYdTyPqSvKpSgTpTqAkKdLfLdSpGpAkTkWfSkIdSaYdGpDvGrSwSiSwSiGaDgVwYiTwDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEhSyAtKnKyVtSdSnSvFvTrEvDrSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDcSaPsVkFwTkAwDa...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QBL_1_k12
0
-4.3
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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
DdElAvEvAlSvKvFlVlEvEvYlDqRvTvScQlVvVlWlNlEvYlAlEvAlNvWvNcYcNqTqNfIpTdTpEvTsSlKvIvLnLlQvKsNlMvQvIvAlNvHsTlLcKvYsGlTvQvAlRvKvFdDdVlNvQpLhQdNdTvTlIsKsRvIlIsKlKlVsQvDqLsEqRlAsAlLdPdAvQvElLsEsEvYlNsKvIlLlLvDvMlElTvTqYlSqVpAwTwVfCdHdPpNvGgSdCiLhQgLvEpPpDvLlTlNvVcMlAlTpSdRpKdYpEvDsLlLqWsAsWlEvGrWlRlDvKrAqGqRlAvIsLlQvFrYpPvKs...
DEAEASKFVEEYDRTSQVVWNEYAEANWNYNTNITTETSKILLQKNMQIANHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPNGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWNKSMLEKPTDGREVVCHASAWDF...
1O8A_1_k12
0
-3.6
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12000813
O14757
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
QdDdLdPdGpNvDdNdSdTdAdTdLdCdLdGdHdHdAfVdPpNdGfTaLfVaKqTdIpTpDgDgQgIfEtVfTrNfAwTdEwLqVaQfSeSdSfTpGqKaIaCaNcNpPdHwRhIeLaDeGqIvDqCaTdLvIvDlAlLlLqGaDqPlHvCnDvVvFcQaNfEhTfWtDqLeFyVeEaReSpKnAhFdSgNfCfYfPaYaDaVaPpDpYpAvSvLvRqSfLqVcAqSqSlGgTtLsEhFfIdTfEdGdFwTdWqTpGfVwTdQkNqGdGfSaNcAsCrKaRnGdPpGdSgGhFhFgSpRfLwNiWwLtTfKgSdGpSqTa...
QDLPGNDNSTATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGIHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGM...
1HGG_2_k12
2
-5.3
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444655
P07148
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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7FXO_1_k12
0
-3.8
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73441657
P9WPX7
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O=C(O)[C@]1(O)C=C([C@@H](O)Cc2ccccc2)[C@@H](O)[C@H](O)C1
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4CIX_1_k12
1
-8
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753
P25311
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4EFF_1_k12
0
-4.3
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71082
Q4WRB0
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NCCC[C@@H](N)C(=O)O
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1BXR_2_k12
0
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174
Q5REY6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5POJ_1_k12
0
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753
O08342
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4W8B_4_k12
0
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18609349
Q10471
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5AJO_1_k12
2
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s686
P02945
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O=C1N[C@H](N2CCN(CC3=CCNC=C3)CC2)NC2=C1CCCC2
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5AL5_1_k12
1
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s64
P42371
[CH3][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][C][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH0][=Branch1][C][=SH0][NH0][Ring1][#Branch2][H][NH0][Ring1][P][H]
CC1=C(C)NC2=C(NC(=S)NC2O)N1
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PELPEVETVRRELEKRIVGQKIISIEATYPRMVLTGFEQLKKELTGKTIQGISRRGKYLIFEIGDDFRLISHLRMEGKYRLATLDAPREKHDHLTMKFADGQLIYADVRKFGTWELISTDQVLPYFLKKKIGPEPTYEDFDEKLFREKLRKSTKKIKPYLLEQTLVAGLGNIYVDEVLWLAKIHPEKETNQLIESSIHLLHDSIIEILQKAIKLGGSSSALGSTGKMQNELQVYGKTGEKCSRCGAEIQKIKVAGRGTHFCPVCQQK
6RP7_1_k12
2
-5.6
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3776
148691
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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METIIHKIRLFDVAQADAFEFWVQNVDYATCPDLPSVVRFDVHRASLQANAPYHYVEVIKITDRAAFDADMETSTFAGLVQAFSRMAEVVEELAGEQLGSGYAAG
2JDJ_1_k12
0
-3.1
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135747602
P00157
[CH2][Branch2][Ring1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][NH0][Branch1][C][H][H][C@H1][Branch1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH3]
CCC(=O)O[C@@H](COC(C)=O)CO[P@@](=O)(O)OCCN
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TNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPLS...
6HAW_6_k12
2
-5.6
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11006
P30520
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGCSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVSDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRT...
8UE2_1_k12
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1PMP_1_k12
2
-5.7
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s966
P42212
[CH3][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch2][Ring1][Ring2][=CH1][CH0][=Branch1][#C][=CH1][CH2][CH1][=CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH3][CH3][CH2][CH2][CH2][Ring2][Ring1][=Branch1]
CC(=CCC=C(C)CC(=O)O)C=C1CCCc2c(C)cccc21
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EDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP
4PP5_1_k12
1
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679
P0DMS0
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7B4X_1_k12
0
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62551
P08799
[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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6X5V_1_k12
0
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s197
P9WKI7
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O=C1NCNC2=C1NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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DPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGGLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMRKLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSPTIE...
4ZQP_2_k12
1
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s753
O70589
[NH0][Branch1][Ring2][CH2][CH2][CH3][NH0][Branch1][C][H][NH0][Branch1][C][H][C@H1][Branch1][S][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][H][NH0][Ring2][Ring1][Ring1][H]
CCCN1NN[C@H](NC(=O)c2ccco2)N1
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5S3F_2_k12
2
-5.3
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8418
P05024
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2HMN_2_k12
1
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176
P06276
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6XKS_2_k12
0
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71323793
A0A172J1V3
[CH1][=CH1][CH0][=CH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring1][#Branch2][CH0][Ring1][#C][=OH0][CH0][Branch1][Ring1][OH0][H][=CH1][Ring2][Ring1][=Branch1]
COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O
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8BGX_3_k12
1
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100526
Q60737
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CC(=O)NCCc1ccc(O)c(O)c1
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5GI8_3_k12
1
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174
Q82122
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LD8_1_k12
0
-2
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s308
P94678
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH2][CH2][Ring2][Ring1][C]
O=CCN1CCN(CCS(O)(O)O)CC1
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3N33_3_k12
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445395
P31224
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YVSLADLERAARDVLPGEIFDFLAGGSGTEASLVANRTALERVFVIPRMLRDLTDVTTEIDIFGRRAALPMAVAPVAYQRLFHPEGELAVARAARDAGVPYTICTLSSVSLEEIAAVGGRPWFQLCWLRDEKRSLDLVRRAEDAGCEAIVFTVDVPWMGRRLRDMRNGFALPEWVTAANFFAPATWESVEAVRAHTDLPVVLKGILAVEDARRAVDAGAGGIVVSNHGGRQLDGAVPGIEMLGEIVAAVSGGCEVLVDGGIRSGGDVLKATALGASAVLVGRPVMWALAAAGQDGVRQLLELLAEEVRDAMGLAGCESVG...
5ZZZ_1_k12
1
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753
P39051
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7VWT_3_k12
0
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8189
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QM4_2_k12
0
-3.2
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11005
Q0T1H4
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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LASLPSINALLQAEVLSRQITNGDIRAKKIASIADVCESMKEQLLVLVEWAKYIPAFCELPLDDQVALLRAHAGEHLLLGATKRSMVFKDVLLLGNDYIVPRHCPELAEMSRVSIRILDELVLPFQELQIDDNEYAYLKAIIFFDPDAKGLSDPGKIKRLRSQVQVSLEDYINDRQYDSRGRFGELLLLLPTLQSITWQMIEQIQFIKLFGMAKIDNLLQEMLLGGS
1PZL_1_k12
2
-6.3
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126
P00163
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
O=Cc1ccc(O)cc1
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3HGR_2_k12
2
-5.1
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5288834
B8G5D6
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8AU9_3_k12
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4468930
A0QWG5
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4BZW_2_k12
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2803273
P49356
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7FNZ_1_k12
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174
Q6B0I6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5F5C_1_k12
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753
P68082
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3WFT_1_k12
0
-2.6
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444205
P0A988
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5WAV_3_k12
0
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4713218
Q00511
[NH0][Branch1][C][H][Branch1][C][H][CH2][SH0][H]
NCS
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GLTLLEKTLKERLNLKDAIIVSGDSDQSPWVKKEMGRAAVACMKKRFSGKNIVAVTGGTTIEAVAEMMTPDSKNRELLFVPARGGLGEDVKNQANTICAHMAEKASGTYRLLFVPGQLSQGAYSSIIEEPSVKEVLNTIKSASMLVHGIGEAKTMAQRRNTPLEDLKKIDDNDAVTEAFGYYFNADGEVVHKVHSVGMQLDDIDAIPDIIAVAGGSSKAEAIEAYFKKPRNTVLVTDEGAAKKLLRDE
3BXH_1_k12
0
-2.1
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s430
P76149
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OC(=O)[C@@H]4CCCN4)[C@@H](O)[C@H]3O)C2NCN1
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7V8J_3_k12
1
-10.6
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156025989
P29476
[CH0][Branch1][#Branch1][CH2][CH0][=Branch1][C][=OH0][OH1][=CH0][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][OH0][CH0][=CH0][Ring1][P][CH1][=CH1][CH0][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][=CH1][Ring1][=C]
COc1cccc(-c2ccc3c(CC(=O)O)c(-c4cccc(OC)c4)oc3c2)c1
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AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKAQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVK...
6XSP_1_k12
1
-8.9
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s720
P0A951
[C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch2][Ring2][Ring2][CH2][O...
CC(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)[C@@H](O)C=O
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AILGLGTAIVEIARIEAVIARSGDRLARRVLSDNEWAIWKTHHQPVRFLAKRFAVKEAAAKAFGAFNQFEVFNDELGKPRLRLWGEALKLAEKLGVANMHVTLADERHYACATVIIESAILGLGTAIVEIARIEAVIARSGDRLARRVLSDNEWAIWKTHHQPVRFLAKRFAVKEAAAKAFGTGIRNGLAFNQFEVFNDELGKPRLRLWGEALKLAEKLGVANMHVTLADERHYACATVIIES
5XUH_2_k12
1
-7.7
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s346
Q47PU3
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch2][=Branch1][Ring1][C@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@@][Branch1][C][FH0][CH2][CH2][Ring1][Ring2][H][CH0][=Branch1][C][=OH0][NH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Ring1][#Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][...
CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)SCCCCCCNC(=O)C[C@@H]3N[C@H](c4ccc(Cl)cc4)c4c(sc(C)c4C)N4C(C)NNC34)cc2)SCN1
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PVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPD
7ZNT_1_k12
1
-12.8
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753
Q6P9V9
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OCC(O)CO
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5EU4_2_k12
0
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8179
P48598
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC
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4UE8_1_k12
0
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753
Q6DPZ9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5UQJ_1_k12
0
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753
P69912
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKKRVGIEALAVAVPSRYVDIEDLARARGVDPAKYTAGLGAREMAVTDPGEDTVALAATAAARLIRQQDVDPSRIGMLVVGTETGIDHSKPVASHVQGLLKLPRTMRTYDTQHACYGGTAGLMAAVEWIASGAGAGKVAVVVCSDIARYGLNTAGEPTQGGGAVALLVSEQPDLLAMDVGLNGVCSMDVYDFWRPVGRREALVDGHYSITCYLEALSGAYRGWREKALAAGLVRWSDALPGEQLARIAYHVPFCKMARKAHTQLRLCDLEDAADAAASTPESREAQAKSAASYDAQVATSLGLNSRIGNVYTASLYLALA...
5HWO_1_k12
0
-3.6
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s905
Q9Y5S2
[CH1][Branch2][Ring1][=Branch1][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][=CH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch2][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][SH0][Ring1][O]
COc1cc(CC=C2Nc3ccc(C)cc3S2)cc(OC)c1OC
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
7Z02_1_k12
1
-9.4
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s227
Q6VVX2
[CH0][Branch1][Branch2][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][=CH1][CH1][=CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH2][OH0][H][CH1][=CH1][Ring1][=N][CH1][=CH0][Ring2][Ring1][Branch2][C@@H1][CH2][C@@H1][Ring1][Ring1][C@H1][NH0][Branch1][C][H][...
O=S(=O)(CCO)c1ccc(-c2ccc(C3CCCC3)c([C@@H]3C[C@@H]3[C@@H]3C=CC=CN3)c2)cc1
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5ZYM_2_k12
1
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176
Q9SQT8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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DISTLPRVKVDLVKPPFVHAHDQVAKTGPRVVEFTMTIEEKKLVIDREGTEIHAMTFNGSVPGPLMVVHENDYVELRLINPDTNTLLHNIDFHAATGALGGGALTQVNPGEETTLRFKATKPGVFVYHCAPEGMVPWHVTSGMNGAIMVLPRDGLKDEKGQPLTYDKIYYVGEQDFYVPKDEAGNYKKYETPGEAYEDAVKAMRTLTPTHIVFNGAVGALTGDHALTAAVGERVLVVHSQANRDTRPHLIGGHGDYVWATGKFRNPPDLDQETWLIPGGTAGAAFYTFRQPGVYAYVNHNLIEAFELGAAGHFKVTGEWN...
5OG5_1_k12
0
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8117
Q9SAA9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KGKLPPVVSSLIPFVGSGLSFAGGPLQYTTDAYKKYGDIFTMKVFGQRLTFLVGPDAHVPFFSQGDAELSQDEPYQFSVPIFGPNVVYGADLAHRNQQLKFIAASLSTKALQSYVPLIVKEAEDFFAKWDKSGTVDIRDALAELIILTASRCLMGKEIRENLFTEVAKLYQTLDEGLLPISVFFPYLPIPAHKRRDEARLAMVRMFKKIIDERRANPEVKHNDCLQVFMDARYRGEEQALNDEEITGLMIALLFAGQHTSSVTGSWTGLLLFEANNKKKFLPGVLEEQEEIRKEFGDELTMEALNKMDKLHRCVKEALRM...
6Q2C_1_k12
0
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s670
P0C6U8
[CH3][CH1][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][NH0][Ring1][=Branch2][CH0][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
CC1C=C(CO)NN1c1ccccc1CN
SdPlGqIeWkQeLwDdCwTdHdLdEpGqKwViIkLiVwAiVaHpVvAvSqGrYqIiEdAiEfViIdPrAdEdTdGlQqEvTvAlYvFvLvLlKvLvAlGvRpWgPvVhKaTeVyHaTyDhNdGdSrNnFlTpSdTpTsVnKvAvAsCcWvWvAsGnIyKhQyEhDhGdIpPpYpNpPvQcSvQvGvVvIsEvSvMvNvKvEqLlKvKvIqIlGvQvVdRvDvQpAdEpHdLsKrTvAsVsQvMvAsVsFvIcHqNqHcKdRpKpGvYhSgAsGvEvRvIsVvDvIvIvAvTvDvIvQdSdPlGqIeWkQeLwDdCwTdHd...
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
4CHO_3_k12
2
-6.3
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753
A8A2L0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSHHHHHHMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINA...
8OQO_2_k12
0
-3.9
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679
P36837
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdElLlNaRfKfLaVeGfYeFaPeElWpAlYlSpSdEqAqQlGlYnFdNaVpTlDqLfQpWlDvSqLgTqHeIyQeYySpFaAwMaVaDdPqSpTqNrKaItTgLrSpNpKvHcAqAaIfEnEdDqFqSpEvFhDfLaNdYhNpGhKhKgIdEhLfDdPpSpLaPpYtKgGhHrFlNsVvLvQvTsMvKcKvNvYvPvDrVrSaLyLeIhSeVyGaGdWlTvGrTqRqCnFvYlTvMqIlDpTdDpNvRsIlNlTnFhAlDvSnCrVlDvFvIcRvKnYsGvFhDqGeVyDeIyDeFhEqYaPlSfSlTqSpQpSgGgNh...
SELNRKLVGYFPEWAYSSEAQGYFNVTDLQWDSLTHIQYSFAMVDPSTNKITLSNKHAAIEEDFSEFDLNYNGKKIELDPSLPYKGHFNVLQTMKKNYPDVSLLISVGGWTGTRCFYTMIDTDNRINTFADSCVDFIRKYGFDGVDIDFEYPSSTSQSGNPDDFDLSEPRRTKLNERYNILIKTLREKIDMASKEDGKEYLLTAAVTASPWVLGGISDNTYAKYLDFLSIMSYDYHGGWNEYVEHLAGIYPNKEDRETVTQIMPTLCMDWAYRYYRGVLPAEKILMGIPYYTRGWENVQGGINGLHGSSKTPASGKYNIL...
8OSE_2_k12
0
-2.4
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753
Q96AP4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VQIGPVTDLHIVNADIVPDGFVRPAVNAGGTFPGPVIAGNVGDNFQIVTFNQLIECSMLVDTSIHWHGEFQKGTNWADGPAFITQCPIIVGNSFSYNFNVPGMAGTYWYHSHLTTQYCDGLRGPFVVYDPNDPDANLYDVDDDTTIITLADWYHVLAKEMGAGGAITADSTLIDGLGRTHVNVAAVPLSVITVEVGKRYRMRLVSISCDPNYDFSIDGHDMTIIETDGVDSQELTVDEIQIFAAQRYSFVLNANQPVGNYWIRANPNSGGEGFDGGINSAILRYDGATTADPVTVASTVHTKCLIETDLHPLSRNGVPGN...
3T71_2_k12
0
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8117
Q55200
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SISGTIAVDGSSTVFPISQAVAEEFEGKFPEVKLTVAMSGTGGGFKKFIAEEIDVTGASRPITEKEAAECKAKGIDYVEFQVAIDGLTVVINPANTFAECMTVAELNKIWAADSKVSKWSEVREGWPDEPIQLFGADTASGTFDYFTEVINGKAKSSRSDYTANSNDNILVQGVVDSKGALGYFGYAYFAENASKLKAVKISDGKKAVCVEPTPATIESGEYTPLSRPLFIYTTKAKLKRPEVAEFIKFLLSEKGDQLVEEVKYIKVPKSVKETMQQRLADALK
4JWO_1_k12
0
-2.3
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8117
Q72K16
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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RPELGDWSSPAELAELQRSQLPRVLAQALRSPFYAARYRGTTPPRTADDFAGVEVTAKQDLRDQYPFGMLAVGREHLATYHESSGTAGEPTASYYTEEDWTDLAERFARKWTGIHPSDTFLVRTPYGLVITGHLAQAAGRLRGATVVPGDARSLATPLSRMVRVLKTLDVTLTWCNPTEITMLAAAAKAAGLRPDQDFPHLRAMFTAAEPLTEVRRRRLSEIWGGIPVVEEYGSTETGTIAGQCPEGRMHLWADRAIFEVYDPRTGTLSEAGRGQMVVTPLYRDAMPLLRYNLADDVEVSTDPCGCGWLLPTVTVLGRAG...
6SIW_1_k12
0
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s716
P11454
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NC1=CC(Nc2cccc(Cl)c2)NCN1
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174
P0A433
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1JGM_1_k12
0
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18609349
O74985
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CC(=O)N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
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DLSRPLYKKPPADSRALGEWGKASKLQLNEDELKQQEELIERYAINIYLSDRISLHRHIEDKRMYECKSQKFNYRTLPTTSVIIAFYNEAWSTLLRTIHSVLETSPAVLLKEIILVDDLSDRVYLKTQLETYISNLDRVRLIRTNKREGLVRARLIGATFATGDVLTFLDCHCECNSGWLEPLLERIGRDETAVVCPVIDTIDWNTFEFYMQIGEPMIGGFDWRLTFQWHSVPKQERDRRISRIDPIRSPTMAGGLFAVSKKYFQYLGTYDTGMEVWGGENLELSFRVWQCGGKLEIHPCSHVGHVFPKRAPYARPNFLQ...
6H0B_2_k12
2
-5.3
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s188
O15178
[NH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH2][NH0][Branch1][C][H][CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][Ring1][#C]
CC(C)N1C=C(S(N)(=O)=O)NC1
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ELRVGLEESELWLRFKELTNEMIVTKNGRRMFPVLKVNVSGLDPNAMYSFLLDFVAADNHRWKYVNGEWVPGGKPEPQAPSCVYIHPDSPNFGAHWMKAPVSFSKVKLTNKLNGGGQIMLNSLHKYEPRIHIVRVGGPQRMITSHCFPETQFIAVTAYQNEEITALKIKYN
5QRW_1_k12
0
-4.4
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753
P68712
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdNaFwIdCdVfDpDqRaLtFkSdYwNdFqTdTpSvGgIiKwAiKkVtAfVaDdNpKvNrVaPgIdPgCrSvKcIsNvEvVcNrNvNpKvDpVtDdTiLdYiCqDdKpDpRpDdDpIyPpGcFsAvRvSrCrYvRrAvYvSvDvLvFvFd
KNFICVDDRLFSYNFTTSGIKAKVAVDNKNVPIPCSKINEVNNNKDVDTLYCDKDRDDIPGFARSCYRAYSDLFF
8U0R_1_k12
0
-2.3
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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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
17472
P32340
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
SdGwAfGaPpTlSwFdKkTdMpKlVdIdDqPdSdDlKaPfNeVeLeIeLeGdSaGeWlGqArIlSlFlLlKlHqIfDqTcKvKrYyNvVySeIyIeSePlRdSqYwFyLfFpTqPlLcLlPlSlAdPlVfGfTlVfDdErKvSlIgIiEdPgIvVvNvFsAqLvKvKhKnGhNmVyTtYyYgEnAwEhAfTqSaIqNdPqDpRqNqTwVtTdItKdShLpSrAtAdEtIhKhYgDpYfLyIeSyAdVhGaAfEdPfNdTpFvGpIaPaGpVcTvDvYaGaHaFeLrKdEdIpPvNsSsLlEvIqRlRlTqFlAvAvNlLl...
SGAGPTSFKTMKVIDPSDKPNVLILGSGWGAISFLKHIDTKKYNVSIISPRSYFLFTPLLPSAPVGTVDEKSIIEPIVNFALKKKGNVTYYEAEATSINPDRNTVTIKSLSAAEIKYDYLISAVGAEPNTFGIPGVTDYGHFLKEIPNSLEIRRTFAANLEKANLLPKGDPERRRLLSIVVVGGGPTGVEAAGELQDYVHQDLRKFLPALAEEVQIHLVEALPIVLNMFEKKLSSYAQSHLENTSIKVHLRTAVAKVEEKQLLAKTKHEDGKITEETIPYGTLIWATGNKARPVITDLFKKIPEQNSSKRGLAVNDFLQV...
5YJW_3_k12
0
-3.9
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753
Q9HTJ1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2WME_1_k12
0
-3.7
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753
B8G5D6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4QSR_1_k12
0
-2.6
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177
P58380
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3PLH_1_k12
0
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s54
Q8KGE0
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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1X1C_2_k12
1
-7.5
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s97
P0DTC1
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KAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSPNVTKTLRFKQWNGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLG...
8D3O_1_k12
1
-13.6
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753
P10253
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
QdCqDpVdPdPqNvSrRfFdDaClApPpDpKdAdIdTdQcEvQrClEvAvRqGvCwCdYaIcPdAdKpQvGnQrPhWrCtFgFhPdPpSpYrPfSdYwKdLwEaNdLwSdSaSdEpMfGgYtTkAtTwLtTaRtTdTdPdTgFpFdPpKdDdIlLgTiLwRmLkDdVwMgMpEdTdEpNvRdLiHdFiTdIiKgDrPpAvNdRdRdYdEdVdPdLdEd
QCDVPPNSRFDCAPDKAITQEQCEARGCCYIPAKQGQPWCFFPPSYPSYKLENLSSSEMGYTATLTRTTPTFFPKDILTLRLDVMMETENRLHFTIKDPANRRYEVPLE
8CB1_2_k12
0
-3.7
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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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
O30973
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdAdTdLdCdLdGdHdHdAfVdPpNdGwTaLwVaKcTdIpTpNgDrQtIfEtVfTrNdAwTdEwLqVaQdSeSdSfTpGqKaIaCaNcNpPdHwRpIeLaDeGqIvNqCdTdLvIvDlAcLlLqGaDqPqHvCnDvGvFcQaNfEhKfWtDqLeFyVeEyReSpKnAhFdSgNqCaYfPaYaDeVePdDpYpAvSvLvRqSwLqVvAqSqSlGgTtLsEhFfIdNfEdGdFkNdWwTpGqVwTdQkNqGdGfSaSpAsCrKaRnGpPpDhStGhFhFgSpRfLwNiWaLiYwKhSrGpSqTaYqPdVkQtNkVtTkMdPa...
GATLCLGHHAVPNGTLVKTITNDQIEVTNATELVQSSSTGKICNNPHRILDGINCTLIDALLGDPHCDGFQNEKWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFINEGFNWTGVTQNGGSSACKRGPDSGFFSRLNWLYKSGSTYPVQNVTMPNNDNSDKLYIWGVHHPSTDKEQTNLYVQASGKVTVSTKRSQQTIIPNVGSRPWVRGLSSRISIYWTIVKPGDILVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIGTCSSECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEGIFG...
4GMS_3_k12
0
-3.3
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s673
Q08345
[ClH0][CH0][=CH0][Branch2][Ring1][=N][CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH1][CH0][=Branch1][Ring2][=CH1][Ring1][#Branch1][CH1][=CH1][NH0][Ring1][=Branch1][H][=OH0][CH1][=CH0][Branch2][Ring1][#C][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][B...
O=C(Nc1ccc(Cl)c(C(=O)NC2=CNC3NC=CC3=C2)c1)c1ccc(NCCO)c(Cl)c1
VdDaFdPaRcSvRqLwRaFfKdEaKwLqGaEaGfQpFlGfEtVkHtLwCtEwVgDvSpPcQvDqLwVpSaHcPtLaLiVkAiVkKtIaLgRdPpDpAhTdKpNvAsRvNvDvFvLvKvEvVvKvIvMqScRpLqKdDdPqNaIaIwRhLfLrGyVwChVdQpDpDdPhLtCmMtIiTtDhYdMaEpNqGfDqLqNlQvFnLlSlAqHeQdLeEdDdKpApAdDsPhTyIdShYlPlMlLlLlHvVlAlAlQsIvAlSvGsMlRlYvLcAvTvLvNqFhVfHpRqDdLdAaTsRrNqCwLgVhGhEpNpFrTrIiKhIgAh...
VDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAADPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTV
5SAZ_2_k12
1
-10
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24854349
B8ZXI1
[CH0][Branch1][C][CH3][=CH1][CH2][C@][Branch1][#Branch1][CH2][C@@H1][Ring1][#Branch1][OH0][H][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH2][CH2][C@@H1][Ring1][N][CH0][=Branch1][C][=OH0][OH0][H]
CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C(C)C
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6NJ7_2_k12
1
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8868
O59952
[OH0][=CH0][Branch1][Ring2][OH0][CH2][CH3][CH2][CH0][=Branch1][C][=OH0][CH3]
CCOC(=O)CC(C)=O
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4GBG_2_k12
0
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171041813
Q8ZQ06
[C@@H1][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][N][OH0][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Branch1][OH0][Ring2][Ring1][Ring2][CH2][OH0][Ring2][Ring1][=Branch1]
CC(=O)N[C@H]1[C@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
MdGaPfVeMeLeNeVaEqGaClEaLdDdApEvEvRlEvIvLqAqHfPpLnVyGaGeLyIeLdFaTlRrNnYdHdDePlEvQsLlRlEvLrVvRvQvIsRcAvAsShRnNdHpLhVqVyAeVyDaQdEqGaGdRpVgQhRrFdRdEvGhFaTfRhLfPaAqAlQqSlFlFcAvLpHpGnLqEpErGsGlRvLlAlQlElArGlWqLrMsAlSlEsMcIvAlMsDqIhDqIyShFaAdPdVeLlDaVaGaHaIlSaApAvIcGhEsRsSqYnHyAnDfPnAvKrAsLlAsMnArTvRsFsIlDnGnMnHvDvAnGqMfKaTy...
MGPVMLNVEGCELDAEEREILAHPLVGGLILFTRNYHDPEQLRELVRQIRAASRNHLVVAVDQEGGRVQRFREGFTRLPAAQSFFALHGLEEGGRLAQEAGWLMASEMIAMDIDISFAPVLDVGHISAAIGERSYHADPAKALAMATRFIDGMHDAGMKTTGKHFPGHGAVTADSHKETPCDPRPETDIRGKDMSVFRTLISENKLDAIMPAHVIYRAIDPRPASGSPYWLKTVLRQELGFDGVIFSNDLSMSYAERAQASLDAGCDMILVCNNRKGAVSVLDNLSPIKAERVTRLYHKGSFSRRELMDSARWKTASAQL...
4GVI_1_k12
2
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s77
Q14680
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2A1U_1_k12
1
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5232593
P11838
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3T7D_1_k12
0
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444205
P51857
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3UUF_1_k12
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4R36_2_k12
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s649
O33840
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4CH8_2_k12
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3FIG_1_k12
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132607080
P24481
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6F6T_2_k12
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444205
Q86Y01
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5KXC_1_k12
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