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
s186
Q8CM25
[CH0][=Branch1][C][=OH0][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][CH0][=CH0][NH0][Branch1][C][H][CH0][=Branch2][Branch1][#Branch2][=CH1][CH0][=N+1][Branch1][C][H][CH0][=Branch2][Ring2][=Branch1][=CH1][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][CH2][CH3][=CH0][Branch2][Ring1][Ring1][CH1][=CH0][N+...
C=CC1=C(C)c2cc3[nH]c(c(CCC(=O)OCCC(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)c3C)c3c4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)C(C)=C4C(=O)[C@@H]3C(=O)OC
SdAvNdLvWvEvRvFvCqNcWvVqTlSpTpDpNdRpLdYnVcGhWpFlGnVvIlMqIvPvTlLvLvAqAlTvIvClFfVvIvAqFqIaAdAqPaPfVeDqIlDaGqIpRpEdPtVdSgGaShLnLvYvGdNhNdIqIqTrGhAfVqVaPwSfShNvAvIcGfLpHpFdYcPaIvWvEvAdApShLvDvEvWcLsYhNrGrGvPsYlQvLsInIlFvHsFvLlLsGnAlSvCsYvMlGvRvQqWaEsLsScYvRvLvGvMhRdPgWpIpCsVvAlYvSvAlPvLsAlSqAsFcAlVqFqLpIlYlPsIvGlQqGrSgFsSs...
SANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFTALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGME...
3KZI_8_k12
1
-10
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s507
D6WMX4
[CH1][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][CH3][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH1][=OH0][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring2][Ring1][C][CH1][=CH1][NH0][Ring1][Branch1][H]
CN(CCCC(=O)O)C(=O)C1NCNc2[nH]ccc21
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5SPP_1_k12
2
-6.3
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54082706
P11838
[CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][=N]
OC[C@H]1OC[C@H](O)C[C@H]1O
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SHHHHHHGSIDFSNAPKRLNNKYPLSDQKNEGGWVLNKKASDEFKGKKLNEERWFPNNPKWKGRQPTFFAKENTTFEDGCCVMRTYKPEAGSLPEGYTHTAGFLVSKELFLYGYFEARLRPNDSPWVFGFWMSNNERNWWTLIDICENCPGNPANRHDLNSNVHVFKAPADKGDIKKHINFPAKYYIPFELQKDFHVWGLDWSKEYIRLYIDGVLYREIENKYWHQPLRINLNNESNKWFGALPDDNNMDSEYLIDYVRVWYKKHHHGSIDFSNAPKRLNNKYPLSDQKNEGGWVLNKKASDEFKGKKLNEERWFPNNPK...
8EW1_1_k12
2
-5
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753
P07206
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5YNC_2_k12
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42627590
P0C003
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O=C(O)[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8PC3_2_k12
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74190
P0A433
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1P6B_1_k12
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62551
P02945
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4INI_2_k12
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439352
Q9P371
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4MSD_1_k12
0
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753
Q8IL11
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OCC(O)CO
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5CHR_1_k12
0
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s277
P0DTC1
[CH2][Branch2][Ring1][#C][SH0][C@@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][CH3][NH0][Ring1][=C][H][CH2][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH2][NH0][CH2][CH2]...
Cn1c2c(c(=O)n(C)c1=O)N[C@H](SCCC(=O)NS(=O)(=O)CCN1CCOCC1)N2
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7LG7_1_k12
1
-8.8
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s129
P02945
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
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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2GRJ_2_k12
1
-9.9
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s634
P03452
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2QD7_1_k12
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s702
Q04771
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CN(CC1=CNC2NC(N)NC(N)C2=N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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4Q0D_1_k12
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90655273
O52792
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OS(O)(O)CCN1CCOCC1
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7XMN_2_k12
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4CEO_2_k12
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2QQI_1_k12
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Q9Y697
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8TVT_10_k12
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8117
Q4J989
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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174
Q1DB04
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5YMX_3_k12
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122457673
P05102
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NC1=CCN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1
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2Z6Q_1_k12
2
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s761
Q9SP37
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NC1=C2NCN([C@@H]3O[C@H](CO)C[C@H]3O)C2NCN1
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3ONF_2_k12
1
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146019237
P0DTC1
[ClH0][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][CH1][=CH1][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Branch1][C][OH1][=OH0][=CH0][Ring2][Ring1][Ring2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CNc1ccc(Nc2ccccc2C(=O)O)c(-c2ccccc2)c1Cl
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6LJU_2_k12
1
-9.2
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444205
P06820
[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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VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQFALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECVCINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLSGSAQHIEECSCYPRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDSSSNSNCRNPNNERGTQGVKGWAFDNGNDLWMGRTISKESRSGYETFKVIGGWSTPNSKSQVNRQVIVDNN...
4H52_4_k12
0
-4.5
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11095291
P20917
[ClH0][C@H1][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][OH0][C@@H1][Branch1][C][FH0][FH0]
FC(F)O[C@H](Cl)C(F)(F)F
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RPVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVIRRPVDVSVSIFI...
4Z90_1_k12
2
-5.7
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s364
Q86UY6
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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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MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYAFEILERR
7FQ8_1_k12
1
-11.7
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s40
Q16875
[CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][=N][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][SH0][CH3][NH0][Ring2][Ring1][#Branch2][H]
CSCCC(N)C1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
HdGpSdApSvFpLdKdKqTkMdPkFdKkTdTwIdEwGdTaVdNpGrHqYtFwKiCkTiGkKiGwEmGaNgPvFvEvGpTdQiEdMmKdIiEdViIpEpGrGpPpLpPpFdAdFcHvIvLcSpTvSpCdSdKqTvFaIaKaYeVpSpGpIfPfDrYqFqKvQlSlFpPqEaGgFwTkWkEwRkTwTkTaYwEpDqGgGkFiLkTtAkHiQwDtTwShLqDdGpDpCdLiVdYiKdVmKdIiLdGiNdNdFdPdAcDpGdPcVvMvQvNvKqAqGaRwWkEdPkSwTkEwIkVwYaEdVdDpGlVwLiRwGiQkSiLkMiAw...
HGSASFLKKTMPFKTTIEGTVNGHYFKCTGKGEGNPFEGTQEMKIEVIEGGPLPFAFHILSTSCSKTFIKYVSGIPDYFKQSFPEGFTWERTTTYEDGGFLTAHQDTSLDGDCLVYKVKILGNNFPADGPVMQNKAGRWEPSTEIVYEVDGVLRGQSLMALKCPGGRHLTCHLHTTYRSKKPASALKMPGFHFEDHRIEIMEEVEKGKCYKQYEAAVGRYCDAAPSKLGHN
2A53_1_k12
2
-6.1
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753
P59665
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdCwYdCwRaIpPpAaCdIdApGpEwRdRfYdGdTwCdIdYdQpGnRdLiWtAtAtCiCd
ACYCRIPACIAGERRYGTCIYQGRLWAACC
3LOE_1_k12
0
-2.9
[0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,1,0,0]
[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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0]
[0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,1,0,0]
79025
P0DOE9
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
KdFdNdDpGrNfLdNfIlAqYaApKaPdTkTqQwSpSaVfDdYpNpGqDgPlNnRlAqVrDpGpNfRlNaGqNaFvNvSvGpSsVkThHkTgRaAqDaNpPhSiWkWmEkVgDfLsKvKaMkDaKwVwGfLkVkKkIfYfNhRrTpDpAdEdTqQfRlLlSaNqFkDkVkIfLfYaDaNpNvRrNdEtVdAdKiKdHtVgNgNhLdSpGdErSmVdSmLdDtFpKpEgKdGiAgRgYmIiKmViKiLhLnTdSgGrVgPmLdSmLtAnEyViEtVtFgRnEd
KFNDGNLNIAYAKPTTQSSVDYNGDPNRAVDGNRNGNFNSGSVTHTRADNPSWWEVDLKKMDKVGLVKIYNRTDAETQRLSNFDVILYDNNRNEVAKKHVNNLSGESVSLDFKEKGARYIKVKLLTSGVPLSLAEVEVFRE
2J1U_4_k12
0
-4.1
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10255
P23819
[NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][=Branch1][CH0][=Branch1][C][=CH2][CH3][CH2][Ring2][Ring1][C]
C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
NdSeIaQeIeGeGeLeFdPeRpGpAdDfQlElYvSlAlFlRvVvGlMqVvQpFlSdTdSpEvFyRhLyTdPyHdIyDdNyLdEhVqAlNdSqFvAgVvTlNvArFvCqSvQsFqSlRvGpVhYqAaIyFeGyFdYhDkKpKnSnVvNvTvIvTqSvFlCcGqTqLqHlVhSaFyIeTaPcSaFaPdTdDdGdTqHgPaFnVyIaQyMlRdPaDdLqKlGlAqLvLvSlLvIcEvYvYvQpWaDqKeFaAeYeLeYeDeSrDiRsGhLcSvTsLvQvAsVvLvDvSvAcAvEvKvKvWhQhVyThAyIdNyVpGhNpIdNd...
NSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTPHIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDGTHPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINVGNINNDKKDETYRSLFQDLELKGERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANLGFTDGDLLKIQFGGAEVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTATIKYTSALTYDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEI...
4U5B_1_k12
1
-8
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s53
Q9Z2X8
[CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][#C][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][ClH0][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Ring2][Ring1][#Branch1][H]
OC1NC(C(F)(F)F)=CC(CCc2ccc(Cl)cc2Cl)N1
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8F4Y_1_k12
2
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s916
P9WFX5
[CH2][Branch1][=N][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
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4HAB_1_k12
0
-4.7
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s201
B8NJH3
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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EVKSTTKTQRIASHSHVKGLGLDESGLAKQAASGLVGQENAREACGVIVELIKSKKMAGRAVLLAGPPGTGKTALALAIAQELGSKVPFCPMVGSEVYSTEIKKTEVLMENFRRAIGLRIIQDVTLHDLDVANARTEITDKLRGEINKVVNKYIDQGIAELVPGVLFVDEVHMLDIECFTYLHRALESSIAPIVIFASNRGNCVIRGTEDITSPHGIPLDLLDRVMIIRTMLYTPQEMKQIIKIRAQTEGINISEEALNHLGEIGTKTTLRYSVQLLTPANLLAKINGKDSIEKEHVEEISELFYDAKSSAKILADQQIG...
2XSZ_1_k12
1
-9.8
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1455
P06210
[CH0][Branch1][S][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][Branch2][ClH0][=CH1][CH1][=CH0][Branch1][#C][CH2][OH0][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][ClH0][CH1][=CH1][Ring2][Ring1][O]
COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1
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ANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDSKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTYGLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAE...
1EAH_1_k12
1
-11.4
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s723
P36639
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][Ring1][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Ring2][Ring1][Ring1][=CH0][Ring2][Ring1][=Branch2][NH0][Branch1][C][H][H]
NC1=C2NNC([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=C2NCN1
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ATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISVMGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKLRDVVIGMGACTDSKVNRIRFKDHDFAAIADFDMVRNAVDAAKALGIDARVGNLFSADLFYSPDGEMFDVMEKYGILGVEMEAAGIYGVAAEFGAKALTICTVSAHIRTHEQTTAAEAQTTFNDMIKIALESVLLGDKATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISVMGHGMGIPSCSIYTKELITDFGVK...
4TTJ_1_k12
1
-7.9
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s415
P20092
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][C][CH2][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][OH0][H][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][N]
CC1NC=C(COP(=O)(O)O)C(CN[C@@H](CO)C(=O)O)=C1O
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RDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLG...
2W8J_1_k12
2
-6.7
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s87
P12581
[NH0][Branch1][Ring1][CH1][=OH0][C@H1][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH2][CH2][C@@H1][Branch1][S][NH0][Branch1][C][H][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring2][Ring1][=Branch1]
NC(=O)[C@@H]1CC[C@@H](NOS(O)(O)O)CN1C=O
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4S2K_1_k12
2
-6.1
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s653
J9VS02
[C@@H1][Branch2][Ring1][C][C@H1][Branch1][Ring1][CH2][CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][Branch1][N][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][CH2][CH2][CH2][CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
CCCCCCOC(=O)[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cc1
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KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
5TLT_1_k12
1
-8.4
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753
P35163
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7PVK_1_k12
0
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s556
P09624
[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)NCN[C@@H]54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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5HSU_1_k12
1
-11.1
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s1040
Q4L4Y7
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][S][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H][...
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MKKILIIGGVAGGASAAARARRLSETAEIIMFERGEYVSFANCGLPYHISGEIAQRSALVLQTPESFKARFNVEVRVKHEVVAIDRAAKLVTVRRLLDGSEYQESYDTLLLSPGAAPIVPPIPGVDNPLTHSLRNIPDMDRILQTIQMNNVEHATVVGGGFIGLEMMESLHHLGIKTTLLELADQVMTPVDREMAGFAHQAIRDQGVDLRLGTALSEVSYQVQTHVASDAAGEDTAHQHIKGHLSLTLSNGELLETDLLIMAIGVRPETQLARDAGLAIGELGGIKVNAMMQTSDPAIYAVGDAVEEQDFVTGQACLVPL...
3NTA_2_k12
1
-9.2
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174
Q96BM9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6F2M_1_k12
0
-2.2
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445184
Q70KY3
[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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3PPS_3_k12
0
-3.7
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446350
Q5RBV0
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439709
Q9IAT9
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14389509
Q93113
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1PN9_1_k12
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s189
P47811
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6UXI_2_k12
1
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176
P29476
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9838047
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s436
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2GM8_1_k12
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7CVX_2_k12
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86340285
P54427
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3CS8_1_k12
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2DJF_3_k12
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444279
A0A0H3K6Z6
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2I2Q_2_k12
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6503
A0A2U7QU15
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1JOV_1_k12
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P00489
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8UFU_1_k12
0
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6503
P04578
[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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EVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNIARAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIKKVVLGKKGDTVELTC...
2NXY_3_k12
0
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130215601
Q9I685
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NC1=C2NCNC2NCN1
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8CG0_5_k12
2
-6.1
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753
Q88NI1
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7PRQ_3_k12
0
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s121
O74036
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COC(=O)[C@@H]1CCCN(C(=O)[C@@H](Cc2cccc(O)c2)NC(=O)C(=[NH+]C(C)=O)C(C)C)N1
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6X3R_1_k12
2
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s439
511410
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3RUX_1_k12
1
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679
P16442
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
DdAlFpVaGaTkWwKkLwVdSdSkEdNcFpDlDvYlMcKvElLvGvVqGdFdAvTvRsKvMvGvGvMpAwKtPwNiCwIgIwSdVdNdGpDqVkIiTkIiKwTtEdStTdLpKdNiTdEiIdSiFdIgLaGpQdEwFdDwEdVqTdApDsDgRdKtVwKiSwThIwThLaDdGpGqVkLtVwQiVwQtKdWdDpGnKaSiTkTiIwKiRwKhRdEdDpDqKwLtVwViEwCiVdMgKvGpVdTiCmTiRiViYiEgRhAd
DAFVGTWKLVSSENFDDYMKELGVGFATRKMGGMAKPNCIISVNGDVITIKTESTLKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVQVQKWDGKSTTIKRKREDDKLVVECVMKGVTCTRVYERA
7G13_1_k12
0
-1.6
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s2
D4GP40
[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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MMKITSIEVFDCELKKRDQTMSSYNPVLIRVNTDSGLSGIGEVGLAYGAGAKAGVGIIRDLAPLIVGEDPLNIEKIWEFFFRKTFWGMGGGNVFYAGMSAIDIALWDIKGKYLGVPVYQLLGGKTNEKLRTYASQLQFGWGDKRHILVTPEEYAEAARAALDDGYDAIKVDPLEIDRNGDDCVFQNRNRNYSGLLLADQLKMGEARIAAMREAMGDDADIIVEIHSLLGTNSAIQFAKAIEKYRIFLYEEPIHPLNSDNMQKVSRSTTIPIATGERSYTRWGYRELLEKQSIAVAQPDLCLCGGITEGKKICDYANIYDT...
4E6M_2_k12
0
-4.1
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985
P02689
[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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GMSNKFLGTWKLVSSENFDDYMKALGVGLATRKLGNLAKPTVIISKKGDIITTRTESTFKNTEISFKLGQEFEETTADNRKTKSIVTLQRGSLNQVQRWDGKETTIKRKLVNGKMVAECKMKGVVCTRIYEKV
5N4P_1_k12
2
-5.8
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753
Q27686
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SQLAHNLTLSIFDPVANYRAARIICTIGPSTQSVEALKGLIQSGMSVARMNFSHGSHEYHQTTINNVRQAAAELGVNIAIALDTKGPEIRTGQFVGGDAVMERGATCYVTTDPAFADKGTKDKFYIDYQNLSKVVRPGNYIYIDDGILILQVQSHEDEQTLECTVTNSHTISDRRGVNLPGCDVDLPAVSAKDRVDLQFGVEQGVDMIFASFIRSAEQVGDVRKALGPKGRDIMIICKIENHQGVQNIDSIIEESDGIMVARGDLGVEIPAEKVVVAQKILISKCNVAGKPVICATQMLESMTYNPRPTRAEVSDVANAV...
3IS4_1_k12
0
-3.3
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174
P16201
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EPEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPNECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPDNNALLKVKYGEAYTDTYHSYANKILRTQESACNCIGGNCYLMITDGSASGVSECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTDTYLDTPRPNDGSITGPCESNGDKGSGGIKGGFVHQRMESKIGRWYSRTMSKTERMGMGLYVKYDGDPWADSDALAF...
4CPM_2_k12
0
-2.2
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311
Q99MN1
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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SMTARPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFGSRPFSRANELLVGMGAEPIDWRLP
4WS2_4_k12
2
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174
Q15PR4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5D09_1_k12
0
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439357
P11838
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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3M5I_3_k12
0
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s584
P19549
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NC([NH3+])N[C@@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
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4DKR_3_k12
1
-9.2
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8172
P45024
[CH2][Branch1][#Branch1][CH2][OH0][CH2][CH2][OH0][H][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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EVKLEESGGGLVQPGGSMKLSCAASGFIFSDAWMDWVRQSPERGLEWVAEIRSKANGLAPYYAESVKGRFTISRDDSKSSVYLQMNNLRSEDTGIYYCTSTLYYFDYWGQGTTLTVSSAKTTPPSVYPLAPNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDEIVLTQSPAIMSAFPGERVTLTCSASSSVRSSYLCWYQQKPGSSPKLWIYSTSNLASGVPARFSGSGSGTSYSLTISSMEAEDAASYFCHQWSSYPRTFGGGTKLEI...
6JU0_1_k12
0
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753
P42212
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KTFKEVANAVKISASLMGLKINVYIKADKQKNGIKANFHIRHNIEDGGVQLAYHYQQNTPIGDGPVLLPDNHYLSVQSKLSKDPNEKRDHMVLLEFVTAAGITLKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKSAMPEGYIQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNLLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGDGTIDFPEFLTMMARKMKYR...
7ST4_2_k12
0
-3.2
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5288834
Q9Y2J8
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4N22_1_k12
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444205
Q5R5H1
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2IQ7_1_k12
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44968178
P00734
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3LGF_2_k12
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s153
P09546
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4W7R_1_k12
2
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s833
P09211
[CH1][Branch2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH1][Branch1][N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][Branch1][P][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H][OH0][H]
N[C@@H](CCC(O)N[C@@H](CS)C(O)NCC(=O)O)C(=O)O
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3IE3_2_k12
2
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174
O00560
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7FT3_1_k12
0
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Q9H2K2
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OCC(O)CO
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3MHK_1_k12
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[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MSZ_3_k12
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76003244
P9WJ61
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4CMW_1_k12
0
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s607
Q04615
[CH2][NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring2][Ring1][Branch2]
OS(O)(O)CCN1CCN(CCS(O)(O)O)CC1
CdGkIkVkGkIkAlGfVpMaPwVcNlQvSlIqYlDlAlLcTvVvLlQqHlRlGaQfDqAkAkGkIkIwTaIqDaApNvNlChFiRqLiRfKiAaNtGgLgVsSvDvVrFdEdAvRvHsMsQvRrLrQhGdNrMiGmImGmHdVhRdYhPaTaAqGqSrSfSsAlSdEdAdQdPqFdYwVdNpSpPpYqGiIkTtLkAdHkNfGwNfLwTlNcAqHvEvLlRqKvKcLcFcEvEvKpRvRdHhIqNpTgTsSdDsSnEsIsLlLrNsIqFlArSvEqLlDvNpFdRdHdYpPdLdEdAvDvNsIsFlAqAsIlAlAvTsNl...
CGIVGIAGVMPVNQSIYDALTVLQHRGQDAAGIITIDANNCFRLRKANGLVSDVFEARHMQRLQGNMGIGHVRYPTAGSSSASEAQPFYVNSPYGITLAHNGNLTNAHELRKKLFEEKRRHINTTSDSEILLNIFASELDNFRHYPLEADNIFAAIAATNRLIRGAYACVAMIIGHGMVAFRDPNGIRPLVLGKRDIDENRTEYMVASESVALDTLGFDFLRDVAPGEAIYITEEGQLFTRQCADNPVSNPCLFEYVYFARPDSFIDKISVYSARVNMGTKLGEKIAREWEDLDIDVVIPIPETSCDIALEIARILGKPY...
1ECF_1_k12
2
-5.9
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446996
P47929
[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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VPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGAAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIFNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGAAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
7RDG_2_k12
0
-4.5
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s17
P00698
[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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8PFX_1_k12
2
-5.6
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753
P03072
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4LMD_2_k12
0
-2.7
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79025
P34913
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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FMAVTANNSQLLTWWHNTGEINTQTPVADGNVRQSGLYSVKVQTTPASSSLYYDSFVYLAIPGNGMSDQLQYTQGYNQTQAWTSFLYSHDATVKISRNGSANSNVVIRPTSLNFPVRYDNQSVYITVPYSPTGYRFSVEFDDDLISLAPSGARQPENALLIFASPFENSSTKPQPGSPNSIAPAPGRVLGLNTTSASTVVFNPGVYYFTGHDHMVLSSSVTWVYFAPGAYVKGAVEFLSTASEVKASGHGVLSGEQYVWYADPDEGYQKASANNNGLRMWRGTLGNSSQTFVLNGVTVSAPPFNSMDWSGNSLDLITCRV...
3WWG_3_k12
2
-5.8
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s734
P0A2K1
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C[C@H]1O[C@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H](N3CNC4=C3NC(N)NC4=O)[C@H](O)[C@@H]2O)[C@@H](O)C[C@@H]1N
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PRISVAAPRLDGNERDYVLECMDTTWISSVGRFIVEFEKAFADYCGVKHAIACNNGTTALHLALVAMGIGPGDEVIVPSLTYIASANSVTYCGATPVLVDNDPRTFNLDAAKLEALITPRTKAIMPVHLYGQICDMDPILEVARRHNLLVIEDAAEAVGATYRGKKSGSLGDCATFSFFGNKIITTGEGGMITTNDDDLAAKMRLLRGQGMDPNRRYWFPIVGFNYRMTNIQAAIGLAQLERVDEHLAARERVVGWYEQKLARLGNRVTKPHVALTGRHVFWMYTVRLGEGLSTTRDQVIKDLDALGIESRPVFHPMHIM...
3DR7_1_k12
1
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31275
P12758
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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3VAL_1_k12
0
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24798728
Q59478
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=C(O)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2ZAA_1_k12
2
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447053
G5ED00
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6EG1_4_k12
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s603
Q18938
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4KAE_2_k12
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7156966
P11838
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CCCC[C@H](O)[C@H](O)CO
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6ZI9_2_k12
0
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s1021
Q60136
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KKIGIFGGTFDPPHNGHLLMANEVLYQAGLDEIWFMPNQIDSFHRVEMLKLAIQSNPSFKLELVEMEREGPSYTFDTVSLLKQRYPNDQLFFIIGADMIEYLPKWYKLDELLNLIQFIGVVETPYPLLFADVPEFEVSSTMIRERFKSKKPTDYLIPDKVKKYVEEN
1KAQ_1_k12
1
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s168
P00734
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CC1=CN([C@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)C(O)NC1=O
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5CGK_1_k12
1
-7.4
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s1041
O02705
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Cc1cc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3[C@H]2C=CC(C(=O)NCc3ccccc3)=CN2)c(C)cc1C(N)=O
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4AWP_1_k12
1
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s578
P42212
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CCN1c2c(n(Cc3ccc(Cl)cc3)c(=O)[nH]c2=O)N[C@H]1CS[C@@H]1NN[C@H](N)N1
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5EI4_2_k12
1
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s575
844812
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NC1=CCN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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8CSD_2_k12
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90263
P0C0Y9
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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3B88_1_k12
0
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88039
Q16873
[CH1][=Branch1][Branch1][=CH1][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCC=CCCCCC
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