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
8117
Q4JB16
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MTIRLVIVEPEGAYNLGFIARLVKNFLIDEFYVVNPKADINEAIKFSAKGSEVIEKMMKITNNFDDAIRDVDLKIATSSIADGDLLRKSIRPIDLERLIKDKKVAFIFGRESVGLTREEIAKSDFLLFIPANPEYPVLNLSHAVGIVLYELWRNR
4CNF_2_k12
0
-3.9
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4369116
P29473
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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3NLE_5_k12
1
-7.2
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753
P55533
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6XRW_3_k12
0
-2.6
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444205
Q5SKU3
[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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KCPNVLNDPVNVRINCIPEQFPTEGICAQRGCCWRPWNDSLIPWCFFVDNHGYNVQDMTTTSIGVEAKLNRIPSPTLFGNDINSVLFTTQNQTPNRFRFKITDPNNRRYEVPHQYVKEFTGPTVSDTLYDVKVAQNPFSIQVIRKSNGKTLFDTSIGPLVYSDQYLQISARLPSDYIYGIGEQVHKRFRHDLSWKTWPIFTRDQLPGDNNNNLYGHQTFFMCIEDTSGKSFGVFLMNSNAMEIFIQPTPIVTYRVTGGILDFYILLGDTPEQVVQQYQQLVGLPAMPAYWNLGFQLSRWNYKSLDVVKEVVRRNREAGIP...
3LPO_2_k12
0
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767
P15379
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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5MMY_3_k12
0
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131800959
Q460N5
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5O2D_1_k12
1
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679
Q9BYW2
[OH0][=S@@][Branch1][C][CH3][CH3]
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7LZD_2_k12
0
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s70
O60547
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1T2A_1_k12
1
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174
Q8N4Q0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2X1H_3_k12
0
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A2RJT9
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1JUE_1_k12
0
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s164
Q8GME2
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NC1=C2NCN([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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PAELVDPKDRVQLRRVFGDFPTGVTVVTVGGSEPRGMTANSFTSVSLSPPLVLICVGKDAVMHQRLTALPTFAVSVLEAGQEKAARHFADHSVDQFDTVDWVLGEESGAPLIAGAVAHLECAIHRLYEGGDHTIFLGEVITATRWPAREGMLFSGGRFRRFAPDADAELVDPKDRVQLRRVFGDFPTGVTVVTVGGSEPRGMTANSFTSVSLSPPLVLICVGKDAVMHQRLTALPTFAVSVLEAGQEKAARHFADHSVDQFDTVDWVLGEESGAPLIAGAVAHLECAIHRLYEGGDHTIFLGEVITATRWPAREGMLFSG...
4R82_1_k12
1
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8182
Q9F7P4
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
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6NWD_4_k12
0
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174
Q5R7D3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5AQW_1_k12
0
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6604764
Q9BPX1
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][Branch1][O][OH0][CH2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][=CH1][CH1][=CH1][Ring1][#C]
OC[C@@H](O)COc1cccc2ccccc12
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4IO0_1_k12
1
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90655273
P00415
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OS(O)(O)CCN1CCOCC1
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2IS9_1_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...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
22956467
P11309
[CH2][Branch2][Ring1][O][CH2][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=N][CH2][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=N]
NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1
MdSdEpLvEvKvAvVvVvAvLlIvDvVvFqHqQvYqSqGcRpEdGdDrKsHfKwLhKaKlSvEsLvKlEvLcIcNqNpEpLvSvHpFqLdEdErIdKdEdQpEvVvVsDqKvVvMqEvTvLlDpSpDpGpDpGrEiChDgFpQvEsFvMvAvFvVvAvMvIsTvTvAvCvHvEvFvFpEdHd
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEH
3CR5_1_k12
2
-6
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0]
79832
Q5REY6
[CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=C]
COc1ccc(CN)cc1OC
MdRaEaIeVaHeIeQaAeGeQqCqGrNlQvIlGvAlKlFqWcEvVfIlScDvEvHlGqIqDfPlTqGqSaYrHdGdDdSdDcLqQsLvEpRlIlNrVhYqYwNdEqAdTpGpNrKgYtVaPgRnAyIaLyVeDyLaEdPcGvTrMlDvSvVcRcSvGpPrFnGvQnIrFhRdPvDlNsFyVfFyGhQhSvGgAfGqNqNfWlAlKcGqHaYpTnEvGvAvEvLrVlDvSvVnLvDvVsVvRvKvEsSvEvSpCdDpChLyQqGaFyQeLyTeHaSeLqGrGgGhTnGcSlGnMvGvTlLnLnIlSvKvIcRcEvEvYcPv...
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGRMS...
5S4X_1_k12
2
-5.7
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
11036532
Q6P179
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
GdSvQdGdEdRdEaTfWaGpKdKpVvDlFlLlLlSlVlIlGlYqAlVfDaLvGcNlVqWfRvFlPlYvIlCcAlQvNfGfGfGqAvFlLvLvPlYlTvIvMlAcIlFqGaGnIlPlLlFlYlMlElLlAlLlGlQlYqHvRlNaGfClIqSvIsWlRlKqIfCfPnIlFqKsGlIlGlYqAlIlCvIlIlAlFlYlIvAlSlYpYlNlTlIlMlAlWlAlLvYvYlLlIvSqSlFpTdDpQaLrPqWlTqSdCqKdNdSpWqNhTdGpNlCeTdNhYpFvSdEdDpNpIdTdWhTdLpHpShTdSyPsAlErEsFcYvTd...
GSQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICAQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIALSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNED...
5I74_5_k12
2
-6.3
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243
Q94BU8
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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4ZGF_2_k12
0
-3.6
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MBY_3_k12
0
-3.9
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753
P60016
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3VCA_2_k12
0
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s49
P56817
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COC1=CNCC(c2cccc(CNC3=C(N)NCC=C3)c2)=C1
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2OHS_2_k12
1
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284
P0A1F0
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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3Q1K_2_k12
0
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5288834
P21836
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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4N2E_1_k12
0
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174
P02766
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FVY_4_k12
0
-3.1
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6503
P20871
[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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FAFVKIASDGKGFTRYGEPYLIRGANYWQGMNLGADDCSGGDRKRMELEIKQMAEMGINNLRVMASSEGPDDQPYRMRPSMMPQPGKYNEGVFVGLDYLLDTMDRYNMTAVMTLGNFWQWSGGFGQYVAWITGNQTIPYPVGDVTYDEFTQFAARFYNDSEIAPKANKLFKDHIYTVQNRRNTVNGKIYKEDPVIMSWQIANEPQEAPASWFEEISTFIKKGAPKHLVSAGLESKLDEYDFDRAHDHKNIDYTTCHCWVENWGIYDPADPDGLPHANEYMHDFLESRSKWAAQLNKPIVMEAFGMARDAWRNPEDETYKY...
4LYR_2_k12
0
-4.6
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445395
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60195274
210090
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4PY2_2_k12
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174
O17731
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3DDD_2_k12
0
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s40
O52538
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2HK9_2_k12
1
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s97
Q07889
[ClH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H]
ClC1NCNC2=C1NCN2
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5CUD_2_k12
2
-5.7
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMqVaNqSvFdSdGpYwLdKdLlTdDpNaVeYtIeKdNqAdDdIlVqEvEvAlKlKpVrKqPyTqVeVeVeNdAqAaNfVqYqLrKpHqGdGdGdVrAsGvAvLqNcKvAvTlNvNnApMsQvVvEvSsDnDvYvIcAvTvNpGnPtLdKdVqGlGdSwCdVwLdSaGsHrNnLrAhKrHiCyLiHyVfVhGhPaNlVcNvKvGpEgDdInQvLsLlKlSsArYlElNvFqNqQvHdEqVeLyLeAyPeLqLhScApGdIrFsGdAdDdPsIlHvSsLvRvVsCnVvDvTrVhRdThNhVyYyLyAhVhFhDdKvNvLv...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
8C19_1_k12
0
-2.9
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8182
P36837
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
QdQaPaRpPvFlFvMlIlFlFlVlElLlWlElRlFlGlYvYlGlVcQlGlVcLqAlVvFcFcVcKpQvLvGnFdSfQlElQlAsFlVlTlFvGlAlFlAvAlLlVlYlGlLlIlSlIvGqGvYcVcGqDaHpLaLaGkTlKlRvTlIqVlLqGlAlLvVlLlAlIvGlYlFlMqTcGlMcScLsLvKvPvDvLsInFlIlAsLsGlTsInAsVlGsNsGsLnFhKvApNrPsAlSvLlLvScKqCrYdPdPpKvDdPvRcLvDlGvAsFvTlLsFsYlMlSsIsNlIvGsSnLlIvAsLqSaLcAsPvVvIcAcDvRpFp...
QQPRPFFMIFFVELWERFGYYGVQGVLAVFFVKQLGFSQEQAFVTFGAFAALVYGLISIGGYVGDHLLGTKRTIVLGALVLAIGYFMTGMSLLKPDLIFIALGTIAVGNGLFKANPASLLSKCYPPKDPRLDGAFTLFYMSINIGSLIALSLAPVIADRFGYSVTYNLCGAGLIIALLVYIACRGMVKDIGSEPDFRPMSFSKLLYVLLGSVVMIFVCAWLMHNVEVANLVLIVLSIVVTIIFFRQNKMFVAFVLMLEAVVFYILYAQMPTSLNFFAINNVHHEILGFSINPVSFQALNPFWVVLASPILAGILSMPMKF...
8B1F_4_k12
0
-3.2
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdDdApEqLqLwVfTaVaRpGqGgRiLeRgGeIdRwLdKdTfPpGlGgPiVkStAkFfLaGfIaPaFqAfEdPqPcMaGqPlRnRfFlLaPaPtEhPgKdQhPrWdSdGdVyVdDyArTyTdFhQdSaVaCeYdQaYdVaDdTdLpYpPpGpFfEpGqTrEcMlWfNgPgNpRhEhLySdEsDrCfLwYgLkNmVkWmTfPgYpPnRfPaTpSaPaTfPaVeLeVeWeIdYeGdGdGlFlYrSgGgAdScSpLrDpVlYnDdGqRvFvLlVcQsAlElRgThVmLyVmSyMtNhYfRhVgGfAcFrGqFaLqAaLqPpGp...
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG...
5HF8_3_k12
0
-3
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753
P00390
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdYkRdIfVpSdEdTdGdDqKkItTkVmEkLdTkLdAaNlKaNaTqHdYdVeWfNlGrWqCkFfDaIfKqNwIkTkFwEfTfTqGfKaVwLpSdIkKqYwApDvGgGgEgPfVdYwNdVdNdGhNrLiViTiItDgLnTvWvRpGrImFhHgLhNgTdTmVtKmImImItEmItQrKdSdGdDdNgPgYpPtHdNpFiKgItHhYtLlRwGfEpSpIdIdYaPaTqIlGaEaLfPaApSpWdKdPfGdNdFdTaLpScDsLqIdAvDdPvKcSlYlYpDpPqHfVwKdPfHdQqNdGaFfIaMcYnNdPhPrHhPrTfQf...
AYRIVSETGDKITVELTLANKNTHYVWNGWCFDIKNITFETTGKVLSIKYADGGEPVYNVNGNLVTIDLTWRGIFHLNTTVKIIIEIQKSGDNPYPHNFKIHYLRGESIIYPTIGELPASWKPGNFTLSDLIADPKSYYDPHVKPHQNGFIMYNPPHPTQIIIGLADIDYPLNLASSARMWVPNKYFAMGLALAYEWFKVNPNFLMALAAKENWGTAVTKDPAFKGYKVIIDEEEYYWPVQIDHPDGIFQVESGNFNQIKAYYPDIFPDTADHDDYMKVSLDPNDTAWITSPIVAAVSLTMERELLYAAVGDKYNEFLRL...
5XSW_1_k12
0
-2.8
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753
P40302
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdNdNpYqDaGpDfTlVqTgFaSdPpTvGgRdLrFvQlVqEvYvAlLlEvAqIqKqQaGwSfVkTkVkGwLaRdSaNqTfHkAiVkLiVkAtLfKfRdNfAdDdEvLpSgSaYtQdKdKfIwIdKaCqDdEqHfMkGtLkSgLkAtGgLdApPvDlAvRvVvLlSsNvYvLrRsQvQvCqNvYcScScLpVpFvNvRfKgLdAdVpEvRvAsGlHqLvLqClDvKvAlQcKvNqTnQnSdYpGpGrRrPfYrGnVmGkLmLwImIwGgYqDhKpSnGgAtHwLiLwEiFaQgPsSnGsNdViTdEtLdYrGmTaAmIiGy...
RNNYDGDTVTFSPTGRLFQVEYALEAIKQGSVTVGLRSNTHAVLVALKRNADELSSYQKKIIKCDEHMGLSLAGLAPDARVLSNYLRQQCNYSSLVFNRKLAVERAGHLLCDKAQKNTQSYGGRPYGVGLLIIGYDKSGAHLLEFQPSGNVTELYGTAIGARSQGAKTYLERTLDTFIKIDGNPDELIKAGVEAISQSLRDESLTVDNLSIAIVGKDTPFTIYDGEAVAKYI
4X6Z_1_k12
0
-3.4
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31291
P30419
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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8Q3T_3_k12
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4369386
P30920
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6CGT_1_k12
0
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s706
Q8GWS0
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N[C@@H](CCC(O)N[C@@H](CS)[C@H](O)NCC(=O)O)C(=O)O
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3FZA_2_k12
0
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s723
Q00944
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O=CC=CC1C=CC(=O)C=C1
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3UMD_1_k12
2
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753
P90597
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3OYF_1_k12
0
-3.2
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21609
799862
[C@H1][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch2]
CCNC1CCCCC1
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GASLKDFELSKMLEKVAKESSVGTPRAINEDILDQGYTVEGNQLINHLSVRASHAERMRSNPDSVRSQLGDSVCSNTGYRQLLARGAILTYSFTEYKTNQPVATERFDAGSCR
3NPD_1_k12
0
-3.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
146675136
B9JK80
[C@@][Branch1][C][CH3][CH2][CH2][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=C][CH2][CH2][C@][Branch1][C][CH3][C@@H1][Ring1][Branch2][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][...
CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)c5c(C(=O)O)cc(O)c(O)c5C[C@@H]4[C@@]3(C)CC[C@H]12
LdLpYvPvKlLlNvQlLlSvNvSlIlNvAlAlVvAvFlLlLqEvAcRaNdLpEqGlWwWrQwDwFdNqFpPpQvApApSgIiGfDtElWqVlTlAlYlVlGlTlMlLlAlTpLdPpYdApHvVsHlEvAsLlMvQsAsWlEvLvLlKvIvRlDcHpRaPpTqGlEaWdGdYrNdYnIpLaCdGhDwAlAqTsTlGlWsAnLcQsLsAcAvAsVnGvAnScDvSpEpRsAnQvQsAsRvAvAsLqAvTvHqLqQdPpNlGqGaIgAaTtFdAdEcEvSrIvRlAvYvIpKpVpPpDvLqAsNpVdSaFlQcGqWnCsGpAg...
LLYPKLNQLSNSINAAVAFLLEARNLEGWWQDFNFPQAASIGDEWVTAYVGTMLATLPYAHVHEALMQAWELLKIRDHRPTGEWGYNYILCGDAATTGWALQLAAAVGASDSERAQQARAALATHLQPNGGIATFAEESIRAYIKVPDLANVSFQGWCGAHTCVSAAVAALPEFRSRLHDYLRVTQTSQGNWEGYWWSDHEYTTALTAEALAAGGQAADQPSIEQAVAWGLKRLCPQGFVATSKHPNGSTFATAWCLRLLLLNTVDAEVKAARAAAIGWLLEQQRPNGSWVSSAYLRIPYPFDRNPNQFPHWRYYKRFEG...
6SBD_2_k12
1
-15.4
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445184
P0C188
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8FCZ_3_k12
0
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s733
Q9Y251
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NC1=C2NCN([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3O)C2NCN1
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3OCP_1_k12
1
-8.1
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s716
P05364
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6LC9_1_k12
1
-7.5
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8200
P07711
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MVDAFLGTWKLVDSKNFDDYSKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
5B27_2_k12
0
-3.2
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s35
Q9Y4I1
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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5V36_4_k12
1
-13.8
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64960
307168
[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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DQFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNADHSTVYVNCPYSGVESCYFSMSSSFARNIACSVELHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSDV...
2VJJ_4_k12
2
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176
O75874
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4Y57_4_k12
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8761
P00918
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O=C(O)CN(CCO)CCO
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4QJM_2_k12
0
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753
O59493
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OCC(O)CO
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LIEVQEGKAKILIPPVFYNPRMALNRDIVVVLLNILNPKIVLDALSATGIRGIRFALETPAEEVWLNDISEDAYELMKRNVMLNFDGELRESKGRAILKGEKTIVINHDDANRLMAERHRYFHFIDLDPFGSPMEFLDTALRSAKRRGILGVTATDGAPLCGAHPRACLRKYLAVPLRGELCHEVGTRILVGVIARYAAKYDLGIDVILAYYKDHYFRAFVKLKDGARKGDETLEKLGYIYFDDKTGKFELEQGFLPTRPNAYGPVWLGPLKDEKIVSKMVKEAESLSLARKKQALKLLKMIDQELDIPLFYDTHAIGRR...
2DUL_1_k12
0
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174
Q700S9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1XC6_3_k12
0
-3.2
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s17
P0A2K1
[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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1UZY_4_k12
0
-4.1
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174
P07814
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
5EA9_2_k12
0
-2.5
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s934
P56817
[NH0][Branch1][C][H][Branch2][Ring1][#Branch1][CH1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Ring1][=N][H][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH0][Branch1][=N][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][Branch1][C][CH3][=OH0][=CH1][Ring1][=N]
Cc1ccc(NC2C=C(c3ccccc3)NCN2)cc1NS(C)(=O)=O
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EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAV...
3EXO_1_k12
1
-7.8
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5288845
Q09152
[CH3][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)CC(C)(C)O
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GPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEYEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDL...
6G39_2_k12
0
-3.2
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5288834
P48825
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4IIB_5_k12
0
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418320
A0A2V0R8Q9
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COc1ccc(CC2=c3cc(OC)c(OC)cc3=CCN2)cc1OC
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3IAK_1_k12
1
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445395
Q9JIF0
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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6UY4_3_k12
1
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679
P21731
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
4ZLY_4_k12
0
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311
P15121
[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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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAALSCTSHKDYPFHEEF
6T3P_3_k12
2
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753
P83513
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6KKA_1_k12
0
-3.1
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s747
P16083
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Cc1cc2c(cc1N(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO)c1[nH]c(=O)[nH]c(=O)c1N2
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5X4V_1_k12
1
-8.6
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753
P18485
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3B37_1_k12
0
-3.3
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174
P32357
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PMI_1_k12
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8117
O75874
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6VEI_2_k12
0
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s108
P29958
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3CVW_1_k12
1
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753
P55200
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6U9K_2_k12
0
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5288834
O32152
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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2DU9_1_k12
0
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s703
P80025
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2IRZ_1_k12
1
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753
P70408
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PKCRCTPGEACWPDNSVWEAFDKTLGKGKLIKTSPIAQSCYDGPQKDLDRCAYVNKMWTDQDFQTSDPIGRNYPYNITCAPVDYAAGETPTSCILGSLPYYAVNASTREDITLTLNFAKQHNIRLVTSSTGHDLLGRSDGYGGLELWLHSFRNGVRFQKKYTSANKCTKSGWTGSAIHIDGAYQWRDVYTVAQANNVIAVGGGSPSPGAIGGWPSGGGHGPATHNFGLGADQVLEAQIMLADGRIVTANHCENSDLFRAIRGGGPGYGIVLSQHIKVHPNVKAVTAHRLAIAPRNETAENKDLLDAIAVLHQQLPALSNN...
6F74_1_k12
0
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174
Q15759
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
RdPqGqGdDpTwIpFvGlKcIvIlRvKvEnIdPdAfKaIwIqFdEdDdDpRfCwLtAkFtHfDdIpSvPaQpAaPpTgHkFiLkViIfPtKsKhHfIaSqQaIpSvVpAdEdDpDvDcEpSvLsLvGvHvLsMvIvVvGlKvKvCsAcAvDvLvGpLqNvKvGdYwRdMkVdVwNaEgGdSdDvGsGpQdSdVgYrHgVtHmLiHmViLhGgGpRdQdMdHdWpPpPnGd
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6N3X_1_k12
0
-2.1
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PPRGKTVWFTGLSGSGKSSVAMLVERKLLEKGISAYVLDGDNLRHGLNADLGFSMADRAENLRRLSHVATLLADCGHLVLVPAISPLAEHRALARKVHADAGIDFFEVFCDTPLQDCERRDPKGLYAKARAGEITHFTGIDSPYQRPKNPDLRLTPDRSIDEQAQEVIDLLES
4BZX_1_k12
0
-2.1
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311
P40871
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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3VGF_1_k12
2
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
7GJM_1_k12
0
-2
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s66
P74881
[CH2][Branch1][N][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=OH0][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][H]
N[C@H](C=O)CCCCNC(=O)O
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GRHMIRLGYPCENLTLGATTNRTLRLAHLTEERVREKAAENLRDLERILRFNADHGFALFRIGQHLIPFASHPLFPYDWEGAYEEELARLGALARAFGQRLSMHPGQYVNPGSPDPEVVERSLAELRYSARLLSLLGAEDGVLVLHLGGAYGEKGKALRRFVENLRGEEEVLRYLALENDERLWNVEEVLKAAEALGVPVVVDTLHHALNPGRLPLEEALRLAFPTWRGRPKVHLASQDPKKRPGAHAFRVTREDWERLLSALPGPADVMVEAKGKEQGLA
2J6V_1_k12
0
1.4
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753
P28523
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdKaAdRpVpYlAqDcVlNcVvLpRdPdKcEvYlWaDvYlEvAvLdTdVaQdWaGdEdQpDvDqYkEdVfVdRaKwVdGaRdGdKdYfSwEtVkFgEwGiIaNrVvNpNvNrEdKiCkIiIkKtIwLtKdPdVdKdKpKsKlIvKsRnElIvKsIlLlQvNlLcCaGpGfPqNqIaVwKhLfLdDgIkVhRaDdQpHpSpKrTtPiSiLtIiFtEhYdVdNdNfTdDpFcKvVvLvYlPlTpLdTaDlYvDlIlRlYqYlIlYlEsLvLlKsAsLlDvYvCvHvSnQnGqIkMaHqRqDaVdKdPpHvNqVwMtIaDpHv...
SKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQ...
4RLK_2_k12
0
-3.3
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136449
Q32ZE1
[CH2][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH2][CH3]
CCCCCCC(N)=O
KdIdEdQdPdRpWpAfSdKpDpSvApAfGqAdAqSdTdPpDlEsKvIlVvLvEvFlMqDvAcLqTqSvNlDdAlAvKvLnIlEvYlFaAdEqDaTaMkYeQdNaMvPvLaPdPiAaYgGgRsDvAsVvEsQvTvLsApGvLvFsTvVfMkSgIfDnAdVkEgTwFrHgIwGdSdSdNdGqLkViYkTtEwRiVwDtVwLiRaAtLpPvTqGrKfSiYdNtLwStIwLiGkVmFfQgLdTdEpGrKgItTrGyWiRyDiYyFgDdLvRvEvFrEcEvArVhDvLhPdLpRrGd
KIEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMYQNMPLPPAYGRDAVEQTLAGLFTVMSIDAVETFHIGSSNGLVYTERVDVLRALPTGKSYNLSILGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG
1NWW_1_k12
2
-5
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s622
P00760
[CH2][Branch2][Ring2][Ring2][C@H1][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][=Branch1][CH1][=CH1][CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][=CH1][Ring1][=N][NH0][Ring1][P][H][C@@H1][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][=Branch1][CH1][=CH0][Branch1][=C][CH0]...
NC(=[NH2+])c1ccc2c(c1)N[C@H](C[C@@H]1Nc3ccc(C(N)=[NH2+])cc3N1)N2
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
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4MY8_3_k12
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163408979
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7PX7_2_k12
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s495
Q01063
[CH0][Branch2][Ring1][Branch1][C@@H1][C@@][Branch1][C][CH3][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][NH0][Ring1][=Branch2][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][=Branch2][OH0][C@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][=CH1][Ring2][Ring1][Branch2]
COc1ccc([C@H]2NNC(=O)C2(C)C)cc1OC1CCCC1
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7ABD_3_k12
1
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s6
P01767
[NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O
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6EWQ_1_k12
2
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4369116
O34453
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4UGB_2_k12
2
-6
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176
D4AL26
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2WE8_2_k12
0
-3
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32838
P76187
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H]
NC(N)=[NH2+]
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5GWB_1_k12
0
-2.1
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753
P20712
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
4IY6_1_k12
0
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753
Q9HEZ1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XX6_5_k12
0
-3.6
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445184
P12314
[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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4X4M_3_k12
0
-3.2
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753
P37975
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6CID_1_k12
0
-3.1
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174
Q45595
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MYNKTVSINLDSRCNASCDHCCFSSSPTSTTRMEKEYIRELVTEFAKNKTIQVISFTGGEVFLDYKFLKELMEIIKPYEKQITLISNGFWGLSKKKVQEYFHDMNSLNVIALTISYDEYHAPFVKSSSIKNILEHSRKYPDIDISLNMAVTKDKMSNHILEELGDSILGVKITKFPMISVGAAKTRIKQENIHKFYSLEDEDSLHCPGYDIVYHHDGEIYPCCSPAIFETKITLREEYNQSFERTVEKLNSNLLLFILRKEGFKWFLNILKENNKIEEFDIPYEFSSICGVCGSLFNSAEKINYFYPYMEKYYNENF
8AI2_1_k12
0
-1.9
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s47
P05025
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWDKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVR...
6B58_3_k12
1
-13.1
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9840259
P77938
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O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
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3DWP_1_k12
2
-5.2
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5152277
P04058
[NH0][Branch1][C][CH3][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][CH0][=CH0][Ring1][O][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CNC(=O)c1cn(C)c2ccccc12
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GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTGAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISE...
7H6J_2_k12
2
-5.7
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447053
P16996
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4UO1_1_k12
0
-2.7
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s1084
O14965
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