seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
PVIPLDPARRPVIKAQVDTQTSHPKTIEALLDTGADMTVIPIALFSSNTPLKNTSVLGAGGQTQDHFKLTSLPVLIRLPFRTTPIVLTSCLVDTKNNWAIIGRDALQQCQGVLYLP
|
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5
| 35
| 4.455932
|
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
| -1.314284
|
MASGADSKGDDLSTAILKQKNRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVHGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAPKREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRRFGRFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGADLAALCSEAALQAIRKKMDLIDLEDETIDAEVMNSLAVTMDDFRWALSQSNPSALRETVVEVPQVTWEDIGGRSHHHHHH
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
| 0.13
| 6.886056
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
| 0.243617
|
MGSSHHHHHHSSGLVPRGSHMEGFETSDRPGVCDGKYYEKIDGFLSDIECDVLINAAIKKGLIKSEVGGATENDPIKLDPKSRNSEQTWFMPGEHEVIDKIQKKTREFLNSKKHCIDKYNFEDVQVARYKPGQYYYHHYDGDDCDDACPKDQRLATLMVYLKAPEEGGGGETDFPTLKTKIKPKKGTSIFFWVADPVTRKLYKETLHAGLPVKSGEKIIANQWIRAVK
|
C(CC(=O)O)C(=O)C(=O)O
| 681
| 3.166853
|
O=C(O)CCC(=O)C(=O)O
| -2.140686
|
QSAYSRIEAESYSNQSGIQTETCSEGGEDVGFVENGDYTVYNNVDFGDGVGGFQARVASATSGGNIEIRLDSSTGTLIGTCPVAGTGDWQTYTDAKCTVSGVTGKHDVYLVFKGDSGYLFNLNWFTFSE
|
C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
| 588.235291
| 3.230449
|
O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O
| -2.099916
|
APAAVDWREKGAVTPVKDQGQCGSCWAFSTIGNIEGQWQVAGNPLVSLSEQMLVSCDTIDFGCGGGLMDNAFNWIVNSNGGNVFTEASYPYVSGNGEQPQCQMNGHEIGAAITDHVDLPQDEDAIAAYLAENGPLAIAVDATSFMDYNGGILTSCTSEQLDHGVLLVGYNDASNPPYWIIKNSWSNMWGEDGYIRIEKGTNQCLMNQAVSSAVVG
|
c1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OC/C=C/CO2)C(=O)NC4(CC4)C#N
| 0.0051
| 8.29243
|
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccccc3C(=O)N2)CC1
| 1.145213
|
APAAVDWREKGAVTPVKDQGQCGSCWAFSTIGNIEGQWQVAGNPLVSLSEQMLVSCDTIDFGCGGGLMDNAFNWIVNSNGGNVFTEASYPYVSGNGEQPQCQMNGHEIGAAITDHVDLPQDEDAIAAYLAENGPLAIAVDATSFMDYNGGILTSCTSEQLDHGVLLVGYNDASNPPYWIIKNSWSNMWGEDGYIRIEKGTNQCLMNQAVSSAVVG
|
c1cc2c(cc1C[C@H](NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)CN)Cl
| 0.011
| 7.958607
|
NCC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1
| 0.931207
|
APAAVDWREKGAVTPVKDQGQCGSCWAFSTIGNIEGQWQVAGNPLVSLSEQMLVSCDTIDFGCGGGLMDNAFNWIVNSNGGNVFTEASYPYVSGNGEQPQCQMNGHEIGAAITDHVDLPQDEDAIAAYLAENGPLAIAVDATSFMDYNGGILTSCTSEQLDHGVLLVGYNDASNPPYWIIKNSWSNMWGEDGYIRIEKGTNQCLMNQAVSSAVVG
|
COc1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C#N
| 0.009
| 8.045757
|
COc1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OCCCCO2
| 0.987077
|
SNAMADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
|
C[C@H](C(=O)OC)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
| 0.175
| 6.756962
|
COC(=O)[C@@H](C)NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| 0.160857
|
SNAMADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
|
CCNC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O
| 2.45
| 5.610834
|
CCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
| -0.573901
|
SNAMADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
|
c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N)O)O
| 13
| 4.886056
|
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CSP(=O)(O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2[nH]1
| -1.038541
|
SNAMADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
|
c1ccc(cc1)CCNC(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O
| 1.56
| 5.806875
|
Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -0.448223
|
SNAMADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
|
c1ccc2c(c1)c(c[nH]2)CCC(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncn6c5ncc6)O)O
| 0.23
| 6.638272
|
O=C(CCc1c[nH]c2ccccc12)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
| 0.084768
|
SNAMADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
|
c1ccc(cc1)CNC(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O
| 8.09
| 5.092052
|
Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -0.906482
|
SNAMADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
|
CCNS(=O)(=O)OC[C@@H]1[C@H]([C@H](C(O1)n2cnc3c2ncnc3N)O)O
| 1.25
| 5.90309
|
CCNS(=O)(=O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -0.386542
|
SNAMADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
|
c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N)O)O
| 3.65
| 5.437707
|
Nc1nc(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2[nH]1
| -0.684889
|
SNAMADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
|
C[C@@H](C(=O)OC)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
| 0.587
| 6.231362
|
COC(=O)[C@H](C)NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -0.176094
|
QTSEYYQEAANPIATNPALWAKVTAPQISWGSTDIRYKKEEPAPIHSAQKSMNLTAWKGEKISAQLVVWTPKVLNDLTFMVSDLTSGSATISKENIRTGFVRYVITDELNKDGLGACGYRNSADFDSTLVADVIDHITPTLTLPANSTQGGWISVNIPQGTKAGKYTGTVTVKADGITLSELKLNLQVKNRTLPPPSEWAFHLDLWQNPYAVSRYYNVEPFSKKHFDLMRPLMKLYADAGGKVITASIMHKPWNGQTYDAFESMVTWLKKADGTWYFDYTVFDKWVEFMMDLGVKKQISCYSMVPWRLSFQYFDQASNSFKFLDAKPGEVAYEEFWMNMLQDFSKHLKAKGWFDITHIAMDERPMKDMQETLKVIRKADKDFKVSLAGTYHKELLDDLNDYCITIAEKFTPEEIEARRKAGKVTTYYTCCTEPRPNTFTFSEPAEAEWLAWHSAKENLDGYLRWALNSWVKNPLQDSRFTAWAAGDTYMIYPGARSSIRLERLTEGIQFFEKVRILKEEFEEKGNKGAIKNIDKTLKMFDESSMDKISPTTAVNKAKKVINRY
|
CC1=N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O
| 0.0096
| 8.017729
|
CC1=N[C@H]2[C@H](O[C@H](CO)[C@H](O)[C@@H]2O)S1
| 0.969108
|
PQITLWQRPIVTIKIGGQLKEALLNTGADDTVLEEVNLPGRWKPKLIGGIGGFVKVRQYDQVPIEICGHKVIGTVLVGPTPTNVIGRNLMTQIGCTLNF
|
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C
| 0.00539
| 8.268412
|
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
| 1.129816
|
KDWTQYVNPLMGSQSTFELSTGNTYPAIARPWGMNFWTPQTGKMGDGWQYTYTANKIRGFKQTHQPSPWINDYGQFSIMPIVGQPVFDEEKRASWFAHKGEVATPYYYKVYLAEHDIVTEMTPTERAVLFRFTFPENDHSYVVVDAFDKGSYIKIIPEENKIIGYTTRNSGGVPENFKNYFIIEFDKPFTYKATVENGNLQENVAEQTTDHAGAIIGFKTRKGEQVNARIASSFISFEQAAANMNELGKDNIEQLAQKGKDAWNQVLGKIEVEGGNLDQYRTFYSCLYRSLLFPRKFYELDANGQPIHYSPYNGQVLPGYMFTDTGFWDTFRCLFPLLNLMYPSVNKEMQEGLINTYLESGFFPEWASPGHRGCMVGNNSASILVDAYMKGVKVDDIKTLYEGLIHGTENVHPEVSSTGRLGYEYYNKLGYVPYDVKINENAARTLEYAYDDWCIYRLAKELKRPKKEISLFAKRAMNYKNLFDKESKLMRGRNEDGTFQSPFSPLKWGDAFTEGNSWHYTWSVFHDPQGLIDLMGGKEMFVTMMDSVFAVPPIFDDSYYGQVIHEIREMTVMNMGNYAHGNQPIQHMIYLYDYAGQPWKAQYWLRQVMDRMYTPGPDGYCGDEDNGQTSAWYVFSALGFYPVCPGTDEYVMGTPLFKKATLHFENGNSLVIDAPNNSTENFYIDSMSFNGADHTKNYLRHEDLFKGGTIKVDMSNRPNLNRGTKEEDMPYSFSKELEHHHHHH
|
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O
| 96
| 4.017729
|
O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O
| -1.595207
|
KDWTQYVNPLMGSQSTFELSTGNTYPAIARPWGMNFWTPQTGKMGDGWQYTYTANKIRGFKQTHQPSPWINDYGQFSIMPIVGQPVFDEEKRASWFAHKGEVATPYYYKVYLAEHDIVTEMTPTERAVLFRFTFPENDHSYVVVDAFDKGSYIKIIPEENKIIGYTTRNSGGVPENFKNYFIIEFDKPFTYKATVENGNLQENVAEQTTDHAGAIIGFKTRKGEQVNARIASSFISFEQAAANMNELGKDNIEQLAQKGKDAWNQVLGKIEVEGGNLDQYRTFYSCLYRSLLFPRKFYELDANGQPIHYSPYNGQVLPGYMFTDTGFWDTFRCLFPLLNLMYPSVNKEMQEGLINTYLESGFFPEWASPGHRGCMVGNNSASILVDAYMKGVKVDDIKTLYEGLIHGTENVHPEVSSTGRLGYEYYNKLGYVPYDVKINENAARTLEYAYDDWCIYRLAKELKRPKKEISLFAKRAMNYKNLFDKESKLMRGRNEDGTFQSPFSPLKWGDAFTEGNSWHYTWSVFHDPQGLIDLMGGKEMFVTMMDSVFAVPPIFDDSYYGQVIHEIREMTVMNMGNYAHGNQPIQHMIYLYDYAGQPWKAQYWLRQVMDRMYTPGPDGYCGDEDNGQTSAWYVFSALGFYPVCPGTDEYVMGTPLFKKATLHFENGNSLVIDAPNNSTENFYIDSMSFNGADHTKNYLRHEDLFKGGTIKVDMSNRPNLNRGTKEEDMPYSFSKELEHHHHHH
|
c1cn2c(n1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O
| 140
| 3.853872
|
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21
| -1.700252
|
GPLGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS
|
C(CCNCCCN)CCS
| 160
| 3.79588
|
NCCCNCCCCCS
| -1.73743
|
GPLGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS
|
B(CCCCCNCCCN)(O)O
| 390
| 3.408935
|
NCCCNCCCCCB(O)O
| -1.985492
|
GPLGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS
|
C(CCC(=O)NO)CCN
| 410
| 3.387216
|
NCCCCCC(=O)NO
| -1.999416
|
GPLGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS
|
C(CCC(=O)NO)CCNCCCN
| 550
| 3.259637
|
NCCCNCCCCCC(=O)NO
| -2.081204
|
GPLGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS
|
C(CCCC(=O)NO)CCCN
| 380
| 3.420216
|
NCCCCCCCC(=O)NO
| -1.97826
|
GPLGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS
|
CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO
| 160
| 3.79588
|
CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
| -1.73743
|
GPLGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS
|
C(CCC(C(F)(F)F)(O)O)CCNCCCN
| 350
| 3.455932
|
NCCCNCCCCCC(O)(O)C(F)(F)F
| -1.955363
|
GAMGIQTIKCVVVGDGAVGKTCLLISYTTNKFPSEYVPTVFDNYAVTVMIGGEPYTLGLFDTAGLEDYDRLRPLSYPQTDVFLVCFSVVSPSSFENVKEKWVPEITHHCPKTPFLLVGTQIDLRDDPSTIEKLAKNKQKPITPETAEKLARDLKAVKYVECSALTQKGLKNVFDEAILAALEPPEPKKSRRCVLL
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
| 0.05
| 7.30103
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| 0.509648
|
VLDSFEILKALKSLDLLKNAPAWWWPNALKFEALLGAVLTQNTKFEAVLKSLENLKNAFILENDDEINLKKIAYIEFSKLAECVRPSGFYNQKAKRLIDLSGNILKDFQSFENFKQEVTREWLLDQKGIGKESADAILCYACAKEVMVVDKYSYLFLKKLGIEIEDYDELQHFFEKGVQENLNSALALYENTISLAQLYARFHGKIVEFSKQKLELKL
|
Cn1cnc2c1[n+](cnc2N)C
| 800
| 3.09691
|
Cn1cnc2c(N)nc[n+](C)c21
| -2.185525
|
VLDSFEILKALKSLDLLKNAPAWWWPNALKFEALLGAVLTQNTKFEAVLKSLENLKNAFILENDDEINLKKIAYIEFSKLAECVRPSGFYNQKAKRLIDLSGNILKDFQSFENFKQEVTREWLLDQKGIGKESADAILCYACAKEVMVVDKYSYLFLKKLGIEIEDYDELQHFFEKGVQENLNSALALYENTISLAQLYARFHGKIVEFSKQKLELKL
|
c1cn2cnc3c(c2n1)nc[nH]3
| 800
| 3.09691
|
c1cn2cnc3[nH]cnc3c2n1
| -2.185525
|
MASNEARYVLAEEVDFSSPEEVKNWWNSGTWQAEFGSPDIEWNGEVGNGALQLNVKLPGKSDWEEVRVARKFERLSECEILEYDIYIPNVEGLKGRLRPYAVLNPGWVKIGLDMNNANVESAEIITFGGKEYRRFHVRIEFDRTAGVKELHIGVVGDHLRYDGPIFIDNVRLYKRTGGM
|
O(C1OC(C(OC2OC(C(OC3OC(C(O)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO)C1C(OC(OC2C(OC(O)C(O)C2O)CO)C(O)C1O)CO
| 2.9
| 5.537602
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -0.620849
|
SAPVRLPFSGFRLQKVLRESARDKIIFLHGKVNEASGDGDGEDAVVILEKTPFQVEQVAQLLTGSPELQLQFSNDIYSTYHLFPPRQLNDVKTTVVYPATEKHLQKYLRQDLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS
|
c1ccc(c(c1)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N)F
| 0.00762
| 8.118045
|
Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1
| 1.033419
|
SAPVRLPFSGFRLQKVLRESARDKIIFLHGKVNEASGDGDGEDAVVILEKTPFQVEQVAQLLTGSPELQLQFSNDIYSTYHLFPPRQLNDVKTTVVYPATEKHLQKYLRQDLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS
|
c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N
| 0.04394
| 7.35714
|
Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1
| 0.545619
|
SAPVRLPFSGFRLQKVLRESARDKIIFLHGKVNEASGDGDGEDAVVILEKTPFQVEQVAQLLTGSPELQLQFSNDIYSTYHLFPPRQLNDVKTTVVYPATEKHLQKYLRQDLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS
|
C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CSP(=O)(O)O[P@@](=O)(OP(=O)(O)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5NC(=NC6=O)N)O)O)S)O)O
| 0.0447
| 7.349692
|
C[n+]1cn([C@@H]2O[C@H](CSP(=O)(O)O[P@](=O)(S)OP(=O)(O)SC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
| 0.540844
|
IAGGEAITTGGSRCSLGFNVSVNGVAHALTAGHCTNISASWSIGTRTGTSFPNNDYGIIRHSNPAAADGRVYLYNGSYQDITTAGNAFVGQAVQRSGSTTGLRSGSVTGLNATVNYGSSGIVYGMIQTNVCAQPGDSGGSLFAGSTALGLTSGGSGNCRTGGTTFYQPVTEALSAYGATVL
|
O=C([O-])C(NC(=O)C1N(C(=O)C(NC(=O)C2N(C(=O)C)CCC2)C)CCC1)Cc1ccccc1
| 0.05
| 7.30103
|
CC(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 0.509648
|
GSHMKTLKPKEIKFNSWEELLKWEPGAREDDAINRGSVVLASRRTGHLVNEKASKEAKVQALSNTNSKAKDHASVGGEEFKAYAFDYWQYLDSMVFWEGLVPTPDVIDAGHRNGVPVYGTLFFNWSNSIADQERFAEALKQDADGSFPIARKLVDMAKYYGYDGYFINQETTGDLVKPLGEKMRQFMLYSKEYAAKVNHPIKYSWYDAMTYNYGRYHQDGLGEYNYQFMQPEGDKVPADNFFANFNWDKAKNDYTIATANWIGRNPYDVFAGLELQQGGSYKTKVKWNDILDENGKLRLSLGLFAPDTITSLGKTGEDYHKNEDIFFTGYQGDPTGQKPGDKDWYGIANLVADRTPAVGNTFTTSFNTGHGKKWFVDGKVSKDSEWNYRSVSGVLPTWRWWQTSTGEKLRAEYDFTDAYNGGNSLKFSGDVAGKTDQDVRLYSTKLEVTEKTKLRVAHKGGKGSKVYMAFSTTPDYKFDDADAWKELTLSDNWTNEEFDLSSLAGKTIYAVKLFFEHEGAVKDYQFNLGQLTISDNHQEPQSPTSFSVVKQSLKNAQEAEAVVQFKGNKDADFYEVYEKDGDSWKLLTGSSSTTIYLPKVSRSASAQGTTQELKVVAVGKNGVRSEAATTTFDWGMTVKDTSLPKPLAENIVP
|
CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
| 28
| 4.552842
|
CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
| -1.252157
|
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG
|
C(CCCN)CCC(=O)NO
| 0.068
| 7.167491
|
NCCCCCCC(=O)NO
| 0.424039
|
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG
|
C(CCNCCCN)CCS
| 26
| 4.585027
|
NCCCNCCCCCS
| -1.231524
|
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG
|
C(CCC(=O)NO)CCN
| 0.13
| 6.886056
|
NCCCCCC(=O)NO
| 0.243617
|
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG
|
C(CCN)CC(=O)NO
| 0.17
| 6.769551
|
NCCCCC(=O)NO
| 0.168928
|
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG
|
C(CCC(=O)NO)CCNCCCN
| 0.39
| 6.408936
|
NCCCNCCCCCC(=O)NO
| -0.062255
|
GSHMNITVSGDSSQLQSGMGLDKLIDGTTSSDDSSRMDLKWIFTSDQQDKGTLPFEMTFEFNEPKTLENFTIYNRMNSNGTINIAAMKKVKAVGYLNGEEFDLGEKANITSATTVYELGGKEFDKIVITALDSHKDKNTLAINEIEFYEKSE
|
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O
| 900
| 3.045758
|
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
| -2.218318
|
AGSDEVNRNECKTVVPLHTWVLISNFKLSYNILRRADGTFERDLGEYLDRRVPANARPLEGVSSFDHIIDQSVGLEVRIYRAAAEGDAEEGAAAVTRPILEFLTDAPAAEPFPVIIFFHGGSFVHSSASSTIYDSLCRRFVKLSKGVVVSVNYRRAPEHRYPCAYDDGWTALKWVMSQPFMRSGGDAQARVFLSGDSSGGNIAHHVAVRAADEGVKVCGNILLNAMFGGTERTESERRLDGKYFVTLQDRDWYWKAYLPEDADRDHPACNPFGPNGRRLGGLPFAKSLIIVSGLDLTCDRQLAYADALREDGHHVKVVQCENATVGFYLLPNTVHYHEVMEEISDFLNANLYYGSHHHHHHHHHH
|
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O
| 0.5
| 6.30103
|
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
| -0.131431
|
SLVELGKMILQETGKNPVKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCCYKKLTNCNPKKDRYSYDWKNKTIVCGEENPCLKQLCECDKAVAICLRENKGTYNKKRDVYLKPFCDKGRDC
|
Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
| 0.5
| 6.30103
|
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
| -0.131431
|
MDTSKLKPNDPRVKYETKQIRGKTYSYILGEPAGPKLETVVLVHGWPDMAFGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPRDLSQFTLKSVSADIAELARSFVGQDGQIVLGGHDWGGAVVWRTAYYHPELVKAVFSVCTPLHPLSAEYKPLEDIVAAGHMLNFKYQLQLKGPDVEARIQGKDMLRRFFRAMFGGRGPNGEAGFSTSDGVHFDVLDKIGAPPLLDEQELEYYVEQYALQEAPELRGPLNWYRTRELNAKDEMDRAKNGPPLRFEMPALFVAASKDNALPPAMSKGMDAFYKDLTRAEVDATHWALTQAGDEVNRVIGEWLNKALG
|
c1ccc(cc1)CCCNC(=O)NC2CCC(CC2)OCc3c(cccc3F)F
| 0.029
| 7.537602
|
O=C(NCCCc1ccccc1)NC1CCC(OCc2c(F)cccc2F)CC1
| 0.661309
|
MDTSKLKPNDPRVKYETKQIRGKTYSYILGEPAGPKLETVVLVHGWPDMAFGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPRDLSQFTLKSVSADIAELARSFVGQDGQIVLGGHDWGGAVVWRTAYYHPELVKAVFSVCTPLHPLSAEYKPLEDIVAAGHMLNFKYQLQLKGPDVEARIQGKDMLRRFFRAMFGGRGPNGEAGFSTSDGVHFDVLDKIGAPPLLDEQELEYYVEQYALQEAPELRGPLNWYRTRELNAKDEMDRAKNGPPLRFEMPALFVAASKDNALPPAMSKGMDAFYKDLTRAEVDATHWALTQAGDEVNRVIGEWLNKALG
|
CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
| 0.2593
| 6.586197
|
CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
| 0.051384
|
MDTSKLKPNDPRVKYETKQIRGKTYSYILGEPAGPKLETVVLVHGWPDMAFGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPRDLSQFTLKSVSADIAELARSFVGQDGQIVLGGHDWGGAVVWRTAYYHPELVKAVFSVCTPLHPLSAEYKPLEDIVAAGHMLNFKYQLQLKGPDVEARIQGKDMLRRFFRAMFGGRGPNGEAGFSTSDGVHFDVLDKIGAPPLLDEQELEYYVEQYALQEAPELRGPLNWYRTRELNAKDEMDRAKNGPPLRFEMPALFVAASKDNALPPAMSKGMDAFYKDLTRAEVDATHWALTQAGDEVNRVIGEWLNKALG
|
c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)CC(C5)C4
| 0.3579
| 6.446239
|
O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
| -0.038341
|
MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGNLEHHHHHH
|
S(CC(=O)CCCCCCCCC)CCNC(=O)CCNC(=O)C(O)C(COP(=O)(OP(=O)(OCC1C(OP(=O)([O-])[O-])C(O)CO1)[O-])[O-])(C)C
| 3
| 5.522879
|
CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OCC(O)C1OP(=O)([O-])[O-]
| -0.630287
|
ASYLSVGYFNGGGDVTAGPGGDINKLDVTQITHLNYSFGLIYNDEKQETNPALKDPSRLHQIYLSPKVMADLQLLPVLRKQNPELKVLLSVGGWGARGFSGAAATAESRAVFIRSVQQVIKQYHLDGIDLDWEYPVNGAWGLVESQPADRANFTLLLAELHKALDKGKLLTIAVGANVKSPQEWVDVKGIAPYLDYINLMTYDMAYGTQYFNSNLYDSKQWPTVAAADRYSANFVVDNYLAAGLKPAQLNLGIGFYGRVPKRATEPGIDWDKADAAKNPVTQPYFTARETAVFKAMGLDLTKDSYFKYNDIVSKLLNDPQRRFTAHWDSDAQVPYLTMKSAEGKPLFAISYENPRSVALKADYIKSKGLGGAMFWEYGADDNNRLAHQLAESLGINGGKQ
|
CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O)N=C(O4)N(C)C)CO)CO)CO)O)O
| 0.91
| 6.040958
|
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)[C@@H]4OC(N(C)C)=N[C@@H]4[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O
| -0.298157
|
ASYLSVGYFNGGGDVTAGPGGDINKLDVTQITHLNYSFGLIYNDEKQETNPALKDPSRLHQIYLSPKVMADLQLLPVLRKQNPELKVLLSVGGWGARGFSGAAATAESRAVFIRSVQQVIKQYHLDGIDLDWEYPVNGAWGLVESQPADRANFTLLLAELHKALDKGKLLTIAVGANVKSPQEWVDVKGIAPYLDYINLMTYDMAYGTQYFNSNLYDSKQWPTVAAADRYSANFVVDNYLAAGLKPAQLNLGIGFYGRVPKRATEPGIDWDKADAAKNPVTQPYFTARETAVFKAMGLDLTKDSYFKYNDIVSKLLNDPQRRFTAHWDSDAQVPYLTMKSAEGKPLFAISYENPRSVALKADYIKSKGLGGAMFWEYGADDNNRLAHQLAESLGINGGKQ
|
O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(=O)C)COC1CO)C
| 240
| 3.619789
|
CC(=O)NC1COC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O
| -1.850318
|
MKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLETTMRSPAIRAPSTSLRPHSSTTTTTTEI
|
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C(F)F)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C
| 0.001
| 9
|
COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12
| 1.598822
|
AEIKAVSAARLLDVASGKYVDNPLVIVTDGRITSIGKKGDAVPAGATAVDLPGVTLLPGLIDMHVHLDSLAEVGGYNSLEYSDRFWSVVQTANAKKTLEAGFTTVRNVGAADYDDVGLREAIDAGYVPGPRIVTAAISFGATGGHCDSTFFPPSMDQKNPFNSDSPDEARKAVRTLKKYGAQVIKICATGGVFSRGNEPGQQQLTYEEMKAVVDEAHMAGIKVAAHAHGASGIREAVRAGVDTIEHASLVDDEGIKLAVQKGAYFSMDIYNTDYTQAEGKKNGVLEDNLRKDRDIGELQRENFRKALKAGVKMVYGTDAGIYPHGDNAKQFAVMVRYGATPLQAIQSATLTAAEALGRSKDVGQVAVGRYGDMIAVAGDPLADVTTLEKPVFVMKGGAVVKAP
|
[H]/N=C(N)/NCCC[C@@H](C(=O)O)N[P@@](=O)(C)O
| 0.092
| 7.036212
|
[H]/N=C(\N)NCCC[C@H](N[P@](C)(=O)O)C(=O)O
| 0.339879
|
MTSLEKARELLREFPVVDGHNDLPWALREQVRYDLDARDIAADQSAHLHTDLARLRSGGVGAQYWSVYVRSDLPGAVTATLEQIDCVRRLIDRHPGELRAALTAADMEAARAEGRIASLMGAEGGHSIDNSLATLRALYALGVRYMTLTHNDNNAWADSATDEPGVGGLSAFGREVVREMNREGMLVDLSHVAATTMRDALDTSTAPVIFSHSSSRAVCDHPRNIPDDVLERLSANGGMAMVTFVPKFVLQAAVDWTAEADDNMRAHGFHHLDSSPEAMKVHAAFEERVPRPVATVSTVADHLDHMREVAGVDHLGIGGDYDGTPFTPDGLGDVSGYPNLIAELLDRGWSQSDLAKLTWKNAVRVLDAAEDVSRGLRAARGPSNATIEQLDGTAAEQPEG
|
C[C@H](N)[P@@](=O)(C[C@H](CC(=O)O)C(=O)O)O
| 0.39
| 6.408936
|
C[C@H](N)[P@](=O)(O)C[C@H](CC(=O)O)C(=O)O
| -0.062255
|
MTSLEKARELLREFPVVDGHNDLPWALREQVRYDLDARDIAADQSAHLHTDLARLRSGGVGAQYWSVYVRSDLPGAVTATLEQIDCVRRLIDRHPGELRAALTAADMEAARAEGRIASLMGAEGGHSIDNSLATLRALYALGVRYMTLTHNDNNAWADSATDEPGVGGLSAFGREVVREMNREGMLVDLSHVAATTMRDALDTSTAPVIFSHSSSRAVCDHPRNIPDDVLERLSANGGMAMVTFVPKFVLQAAVDWTAEADDNMRAHGFHHLDSSPEAMKVHAAFEERVPRPVATVSTVADHLDHMREVAGVDHLGIGGDYDGTPFTPDGLGDVSGYPNLIAELLDRGWSQSDLAKLTWKNAVRVLDAAEDVSRGLRAARGPSNATIEQLDGTAAEQPEG
|
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
| 25,000
| 1.60206
|
O=C(O)CC(O)(CC(=O)O)C(=O)O
| -3.143842
|
GTRSESTEGHSKDLLYKYKLYGDIDEYAYYFLDIDIGTPEQRISLILDTGSSSLSFPCAGCKNCGVHMENPFNLNNSKTSSILYCENEECPFKLNCVKGKCEYMQSYCEGSQISGFYFSDVVSVVSYNNERVTFRKLMGCHMHEESLFLYQQATGVLGMSLSKPQGIPTFVNLLFDNAPQLKQVFTICISENGGELIAGGYDPAYIVRRGGSKSVSGQGSGPVSESLSESGEDPQVALREAEKVVWENVTRKYYYYIKVRGLDMFGTNMMSSSKGLEMLVDSGSTFTHIPEDLYNKLNYFFDILCIQDMNNAYDVNKRLKMTNESFNNPLVQFDDFRKSLKSIIAKENMCVKIVDGVQCWKYLEGLPDLFVTLSNNYKMKWQPHSYLYKKESFWCKGIEKQVNNKPILGLTFFKNRQVIFDIQKNRIGFVDANCPSHPTHTRPR
|
[H]/N=C(/N)NOCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)NCCc1ccccc1)O)NC(=O)OCc2ccccc2
| 0.0138
| 7.860121
|
[H]/N=C(/N)NOCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccc1)C(C)C
| 0.868069
|
GTRSESTEGHSKDLLYKYKLYGDIDEYAYYFLDIDIGTPEQRISLILDTGSSSLSFPCAGCKNCGVHMENPFNLNNSKTSSILYCENEECPFKLNCVKGKCEYMQSYCEGSQISGFYFSDVVSVVSYNNERVTFRKLMGCHMHEESLFLYQQATGVLGMSLSKPQGIPTFVNLLFDNAPQLKQVFTICISENGGELIAGGYDPAYIVRRGGSKSVSGQGSGPVSESLSESGEDPQVALREAEKVVWENVTRKYYYYIKVRGLDMFGTNMMSSSKGLEMLVDSGSTFTHIPEDLYNKLNYFFDILCIQDMNNAYDVNKRLKMTNESFNNPLVQFDDFRKSLKSIIAKENMCVKIVDGVQCWKYLEGLPDLFVTLSNNYKMKWQPHSYLYKKESFWCKGIEKQVNNKPILGLTFFKNRQVIFDIQKNRIGFVDANCPSHPTHTRPR
|
[H]/N=C(/N)NOCC[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)NCCc2ccccc2)O)NC(=O)OCc3ccccc3
| 0.005
| 8.30103
|
[H]/N=C(/N)NOCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccc1)C1CCCCC1
| 1.150727
|
SKKTVEFVDYVNPLMGTESTFAFSHGNTYPAVAVPWGMNFWSPQTGENGSGWMYTYTDSLMRGFRQTHQPSPWINDYGTFSIMPLAGELKMSHKERLVPFSHQQEKATPYNYSVTFNNGLQTSLSATSRGAVFEVSFPEKEDQYVVVDAYNGGSSITIEPEKRLVKGATRYNNGGVPDNFANYFMMEFSHPVIEYGTYNGDTLLHHQTDVAADYTCAYLKFDVPAGEKLTIRTASSFISPEQAAINFNREVADADVQLISGKAREQWNNYLGRVEAEGGTDEQLRTFYSCLYRTLLFPREFYEFDSQGNPVYYSPYDGNVHDGYMYTDNGFWDTFRAVHPLFTLLYPEVSERVTQSIINAYNESGFMPEWASPGHRGCMIGNNSVSLLVDAWMKGIQTVDAEKALEAMIHQTQARHAEIASVGRDGFEYYDKLGYVPYPEVPEATAKTLEYAYADWCIARFAESLGKQDIADQYYQKAPNYRNLYYPEHGFMWTKDAKGNWRDRFDATEWGGPFTEGSSWHWTWSVFHDPEGLSELMGGHEPMIARLDSMFVAPNTYNYGTYGFVIHEIAEMVALNMGQYAHGNQPVQHAIYLYDYIGQPWKTQYHLRNVMDKLYNSGSKGYCGDEDNGQTSAWYVFSAMGFYPVCPGMPEYAIGSPLFKKVTLHLPEGKNFVVSAADNAADRPYIRKALLNGQEFTRNYLTHDELKQGGELNLSMDSVPNQQRGTQPADFPYSYSK
|
C1C[C@H]([C@@H]2[C@@H]([C@@H](C[N@]2C1)O)O)O
| 14
| 4.853872
|
O[C@@H]1[C@H](O)CN2CCC[C@@H](O)[C@H]12
| -1.059173
|
AVTTRQITVPSAPMGWASWNSFAAKIDYSVIKKQVDAFVAAGLPAAGYTYINIDEGWWQGTRDSAGNITVDTAEWPGGMSAITAYIHSKGLKAGIYTDAGKDGCGYYYPTGRPAAPGSGSEGHYDQDMLQFSTWGFDFVKVDWCGGDAEGLDAATTYKSISDAVGRAAATTGRPLTLSICNWGYQNPWNWAAGQAPLWRTSTDIIYYGNQPSMTSLLSNFDQTLHPTAQHTGYYNDPDMLMVGMDGFTAAQNRTHMNLWAISGAPLLAGNDLTTMTSETAGILKNPEVIAVDQDSRGLQGVKVAEDTTGLQAYGKVLSGTGNRAVVLLNRTSAAHDITVRWSDLGLTNASATVRDLWARQNVGTSATGYTASVPAGGSVMLTVTGGTEAAGGAYAATSTGRYTGVTAASTGLNVVDVAYTNNTSSARTATLQVNGQTATTVSFPPTGASAGTVSVEVSLSKGSANTLALSGGPATEGITVRPLPGTNGALVTGKQSGRCADIYNNTITNGTQAELWDCNGGPNQSWTYTSRKELVLYGNKCLDAYNLGTTNGTKVVIWDCNGQANQKWNINSDGTITNVNAGLCLDAYNAATANGTSLVLWSCGTGDNQKWTVT
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 1,639.344238
| 2.78533
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -2.385272
|
AVTTRQITVPSAPMGWASWNSFAAKIDYSVIKKQVDAFVAAGLPAAGYTYINIDEGWWQGTRDSAGNITVDTAEWPGGMSAITAYIHSKGLKAGIYTDAGKDGCGYYYPTGRPAAPGSGSEGHYDQDMLQFSTWGFDFVKVDWCGGDAEGLDAATTYKSISDAVGRAAATTGRPLTLSICNWGYQNPWNWAAGQAPLWRTSTDIIYYGNQPSMTSLLSNFDQTLHPTAQHTGYYNDPDMLMVGMDGFTAAQNRTHMNLWAISGAPLLAGNDLTTMTSETAGILKNPEVIAVDQDSRGLQGVKVAEDTTGLQAYGKVLSGTGNRAVVLLNRTSAAHDITVRWSDLGLTNASATVRDLWARQNVGTSATGYTASVPAGGSVMLTVTGGTEAAGGAYAATSTGRYTGVTAASTGLNVVDVAYTNNTSSARTATLQVNGQTATTVSFPPTGASAGTVSVEVSLSKGSANTLALSGGPATEGITVRPLPGTNGALVTGKQSGRCADIYNNTITNGTQAELWDCNGGPNQSWTYTSRKELVLYGNKCLDAYNLGTTNGTKVVIWDCNGQANQKWNINSDGTITNVNAGLCLDAYNAATANGTSLVLWSCGTGDNQKWTVT
|
C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
| 6,666.666504
| 2.176091
|
O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O
| -2.775842
|
MGSSHHHHHHSSGLVPRGSHMASTASIAVEAENFNAVGGTFSDGQAQPVSVYTVNGNTAINYVNQGDYADYTIAVAQAGNYTISYQAGSGVTGGSIEFLVNENGSWASKTVTAVPNQGWDNFQPLNGGSVYLSAGTHQVRLHGAGSNNWQWNLDKFTLSN
|
O(C1C(O)C(OC2C3C(O)C(OC4C(O)C(O)OC(CO)C4O)OC2CO3)OC(CO)C1O)C1C(O)C2C(OC3C(O)C(OC4C(O)C5C(O)C(O4)CO5)C(O)C(CO)O3)C(O1)CO2
| 15.384615
| 4.812913
|
OCC1OC(O)C(O)C(OC2OC3COC(C2O)C3OC2OC(CO)C(O)C(OC3OC4COC(C3O)C4OC3OC(CO)C(O)C(OC4OC5COC(C5O)C4O)C3O)C2O)C1O
| -1.085431
|
MNPNQKIITIGSVCMTIGMANLILQIGNIISIWISHSIQLGNQNQIETCNQSVITYENNTWVNQTYVNISNTNFAAGQSVVSVKLAGNSSLCPVSGWAIYSKDNSIRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNRLRTQESECACVNGSCFTVMTDGPSDGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNDFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTIDK
|
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
| 0.0111
| 7.954677
|
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
| 0.928687
|
MGSTKPRFTTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPLNRQKLDSKKLLGSLASVFVRLPCGGVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRHHHHHH
|
Cc1ncc(cn1)c2ccc(cc2)[C@@H](c3ccccc3F)C(=O)NO
| 0.039
| 7.408936
|
Cc1ncc(-c2ccc([C@H](C(=O)NO)c3ccccc3F)cc2)cn1
| 0.578824
|
MGSTKPRFTTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPLNRQKLDSKKLLGSLASVFVRLPCGGVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRHHHHHH
|
c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(=O)NO
| 0.978
| 6.009661
|
O=C(NO)c1ccc(C(=O)N2CCn3c(-c4ccccc4)cnc3C2)s1
| -0.318221
|
MGSTKPRFTTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPLNRQKLDSKKLLGSLASVFVRLPCGGVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRHHHHHH
|
c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O
| 0.367
| 6.435334
|
O=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
| -0.045332
|
MGSTKPRFTTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPLNRQKLDSKKLLGSLASVFVRLPCGGVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRHHHHHH
|
c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O
| 0.317
| 6.498941
|
O=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
| -0.004555
|
MVAESNSAVAPTANVATSPAHEHFVRVNGGHFELQGKPYVITGVNMWYAAYLGAPNEVGDRDRLAKELDNLKAIGVNNLRVLAVSEKSEINSAVKPAVTNGFGNYDETLLQGLDYLLVELAKRDMTVVLYFNNFWQWSGGMTQYMAWIEGEPVQDPNVTNEWEAFMAKSASFYRSEKAQQEYRKTLEKIITRVNSINGKAYVDDATIMSWQLANEPRPGNSQTTAEEKQIYIDWVHAAAAYIKTLDAHHLVSSGSEGEMGSVNDMQVFIDAHATPDIDYLTYHMWIRNWSWFDKTKPAETWPSAWEKAQNYMRAHIDVAKQLNKPLVLEEFGLDRDMGSYAMDSTTEYRDNYFRGVFELMLASLEQGEPSAGYNIWAWNGYGRTTRANYWWQEGDDFMGDPPQEEQGMYGVFDTDTSTIAIMKEFNARFQPKLEHHHHHH
|
C1[C@@H]([C@H]([C@@H](C(=O)N1)O)O)CO
| 400
| 3.39794
|
O=C1NC[C@H](CO)[C@@H](O)[C@@H]1O
| -1.992541
|
DKMPDWNIPSLYESYKNDFRIGVAIPAKCLSNDTDRRMVLKHFNSITAENEMKPESLLAGQTSTGLNYRFSTADTFVDFANTNNIGIRGHTLVWHSQTPDWFFKDSSGQRLTKDALLARLKQYIYDVVGRYKGKVYAWDVVNQAIDENQSDGYRRSTWYEICGPEYIEKAFIWAHEADPNAKLFYNDYNTEISKKRDFIYNMVKNLKSKGIPIHGIGMQCHINVNWPSVSEIENSIKLFSSIPGIEIHITQLDMSLYNYGSSENYSTPPQDLLQKQAQKYKELFTMLKKYTNVVKCVTFWGLKDDYSWLRSFNGKNDWPLLLFEDYSAKPAYWAVIEAS
|
O(C1OC(C(O)C(OC2OC(C(O)C(OC3OC(C(O)C(O)C3O)CO)C2O)CO)C1O)CO)C1C(O)C(OC2C(O)C(OC3C(O)C(OC(C3O)CO)O)OC(C2O)CO)OC(C1O)CO
| 57.142857
| 4.243038
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(CO)OC(OC6C(O)C(O)OC(CO)C6O)C5O)C4O)C3O)C2O)C(O)C(O)C1O
| -1.450766
|
MGSSHHHHHHSSGRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVSHPNIEEVALSTTGEIPFYGKAIPLEVIKGGRHLIFCHSKKKCDELAAKLVALGINAVAYYRGLDVSVIPTNGDVVVVSTDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDSSVLCECYDAGCAWYELMPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMTCMSADLEVV
|
COc1ccc(cc1Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=O)O)[N+](=O)[O-]
| 33
| 4.481486
|
COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)O)c2ccc(-c3cc(N)cc(N)c3)cc21
| -1.297902
|
MGSSHHHHHHSSGRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVSHPNIEEVALSTTGEIPFYGKAIPLEVIKGGRHLIFCHSKKKCDELAAKLVALGINAVAYYRGLDVSVIPTNGDVVVVSTDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDSSVLCECYDAGCAWYELMPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMTCMSADLEVV
|
C#Cc1cccc(c1)Cn2cc(c3c2cccc3)CC(=O)O
| 31
| 4.508638
|
C#Cc1cccc(Cn2cc(CC(=O)O)c3ccccc32)c1
| -1.280496
|
MGSSHHHHHHSSGRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVSHPNIEEVALSTTGEIPFYGKAIPLEVIKGGRHLIFCHSKKKCDELAAKLVALGINAVAYYRGLDVSVIPTNGDVVVVSTDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDSSVLCECYDAGCAWYELMPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMTCMSADLEVV
|
c1ccc2c(c1)c(cn2Cc3cccc(c3)Cl)CC(=O)O
| 71
| 4.148742
|
O=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
| -1.511218
|
MGSSHHHHHHSSGRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVSHPNIEEVALSTTGEIPFYGKAIPLEVIKGGRHLIFCHSKKKCDELAAKLVALGINAVAYYRGLDVSVIPTNGDVVVVSTDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDSSVLCECYDAGCAWYELMPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMTCMSADLEVV
|
COc1ccc(cc1Cn2cc(c3c2cccc3)CC(=O)O)[N+](=O)[O-]
| 14
| 4.853872
|
COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)O)c2ccccc21
| -1.059173
|
MGSSHHHHHHSSGRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVSHPNIEEVALSTTGEIPFYGKAIPLEVIKGGRHLIFCHSKKKCDELAAKLVALGINAVAYYRGLDVSVIPTNGDVVVVSTDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDSSVLCECYDAGCAWYELMPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMTCMSADLEVV
|
c1cc2c(cc1Br)c(c[nH]2)CC(=O)O
| 500
| 3.30103
|
O=C(O)Cc1c[nH]c2ccc(Br)cc12
| -2.054668
|
MKISDGNWLIQPGLNLIHPLQVFEVEQQDNEMVVYAAPRDVRERTWQLDTPLFTLRFFSPQEGIVGVRIEHFQGALNNGPHYPLNILQDVKVTIENTERYAEFKSGNLSARVSKGEFWSLDFLRNGERITGSQVKNNGYVQDTNNQRNYMFERLDLGVGETVYGLGERFTALVRNGQTVETWNRDGGTSTEQAYKNIPFYMTNRGYGVLVNHPQCVSFEVGSEKVSKVQFSVESEYLEYFVIDGPTPKAVLDRYTRFTGRPALPPAWSFGLWLTTSFTTNYDEATVNSFIDGMAERNLPLHVFHFDCFWMKAFQWCDFEWDPLTFPDPEGMIRRLKAKGLKICVWINPYIGQKSPVFKELQEKGYLLKRPDGSLWQWDKWQPGLAIYDFTNPDACKWYADKLKGLVAMGVDCFKTDFGERIPTDVQWFDGSDPQKMHNHYAYIYNELVWNVLKDTVGEEEAVLFARSASVGAQKFPVHWGGDCYANYESMAESLRGGLSIGLSGFGFWSHDIGGFENTAPAHVYKRWCAFGLLSSHSRLHGSKSYRVPWAYDDESCDVVRFFTQLKCRMMPYLYREAARANARGTPMMRAMMMEFPDDPACDYLDRQYMLGDNVMVAPVFTEAGDVQFYLPEGRWTHLWHNDELDGSRWHKQQHGFLSLPVYVRDNTLLALGNNDQRPDYVWHEGTAFHLFNLQDGHEAVCEVPAADGSVIFTLKAARTGNTITVTGAGEAKNWTLCLRNVVKVNGLQDGSQAESEQGLVVKPQGNALTITLH
|
c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CS[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O
| 2
| 5.69897
|
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CS[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1
| -0.517399
|
MEFKDFPLKPEILEALHGRGLTTPTPIEAAALPLALEGKDLIGQARTGTGKTLAFALPIAERLAPSQERGRKPRALVLTPTRELALQVASELTAVAPHLKVVAVYGGTGYGKQKEALLRGADAVVATPGRALDYLRQGVLDLSRVEVAVLDEADEMLSMGFEEEVEALLSATPPSRQTLLFSATLPSWAKRLAERYMKNPVLINVIK
|
c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
| 579
| 3.237321
|
Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
| -2.09551
|
MDQNEHSHWGPHAKGQCASRSELRIILVGKTGTGKSAAGNSILRKQAFESKLGSQTLTKTCSKSQGSWGNREIVIIDTPDMFSWKDHCEALYKEVQRCYLLSAPGPHVLLLVTQLGRYTSQDQQAAQRVKEIFGEDAMGHTIVLFTHKEDLNGGSLMDYMHDSDNKALSKLVAACGGRICAFNNRAEGSNQDDQVKELMDCIEDLLMEKNGDHYTNGLYSLIQRSKCGPVGSDE
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
| 0.04
| 7.39794
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| 0.571775
|
MDQNEHSHWGPHAKGQCASRSELRIILVGKTGTGKSAAGNSILRKQAFESKLGSQTLTKTCSKSQGSWGNREIVIIDTPDMFSWKDHCEALYKEVQRCYLLSAPGPHVLLLVTQLGRYTSQDQQAAQRVKEIFGEDAMGHTIVLFTHKEDLNGGSLMDYMHDSDNKALSKLVAACGGRICAFNNRAEGSNQDDQVKELMDCIEDLLMEKNGDHYTNGLYSLIQRSKCGPVGSDE
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
| 0.63
| 6.200659
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -0.195776
|
MSAIFAERALLPEGWARNVRFEISADGVLAEIRPDANADGAERLGGAVLPGMPNLHSHAFQRAMAGLAEVAGNPNDSFWTWRELMYRMVARLSPEQIEVIACQLYIEMLKAGYTAVAEFHYVHHDLDGRSYADPAELSLRISRAASAAGIGLTLLPVLYSHAGFGGQPASEGQRRFINGSEAYLELLQRLRAPLEAAGHSLGLCFHSLRAVTPQQIATVLAAGHDDLPVHIHIAEQQKEVDDCQAWSGRRPLQWLYENVAVDQRWCLVHATHADPAEVAAMARSGAVAGLCLSTEANLGDGIFPATDFLAQGGRLGIGSDSHVSLSVVEELRWLEYGQRLRDRKRNRLYRDDQPMIGRTLYDAALAGGAQALGQPIGSLAVGRRADLLVLDGNDPYLASAEGDALLNRWLFAGGDRQVRDVMVAGRWVVRDGRHAGEERSARAFVQVLGELLD
|
[H]/N=C/N[C@@H](CC(=O)O)C(=O)O
| 30
| 4.522879
|
[H]/N=C/N[C@@H](CC(=O)O)C(=O)O
| -1.271366
|
KGIDPFTNPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHG
|
O1N(C1C)C1C(OC(C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)O
| 9,009.008789
| 2.045323
|
CC1ON1C1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
| -2.859675
|
KGIDPFTNPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHG
|
O=C(NC1C(O)C(OC2C(OC3C(O)C(O)C(O)C(C)O3)C(O)C(O)C(CO)O2)C(CO)OC1O)C
| 833.333313
| 3.079181
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1O
| -2.19689
|
KGIDPFTNPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHG
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 980
| 3.008774
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -2.242027
|
HMNIPRFGVKTDQEELLAQELENLNKWGLNIFCVSDYAGGRSLTCIMYMIFQERDLLKKFRIPVDTMVTYMLTLEDHYHADVAYHNSLHAADVLQSTHVLLATPALDAVFTDLEILAALFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEDNCDIFQNLSKRQRQSLRKMVIDMVLATDMSKHMTLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLRNMVHCADLSNPTKPLELYRQWTDRIMAEFFQQGDRERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVHPDAQEILDTLEDNRDWYYSAI
|
c1cc(cc(c1)[N+](=O)[O-])c2c3c(cccn3)cc(n2)c4ccc(cc4)C(=O)O
| 3.3
| 5.481486
|
O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
| -0.656823
|
PQITLWKRPLVTVKIEGQLKEALLDTGADDTIFEEMNLPGRWKPIIIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF
|
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
| 0.0128
| 7.89279
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
| 0.889013
|
PQITLWKRPLVTVKIEGQLKEALLDTGADDTIFEEMNLPGRWKPIIIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF
|
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
| 0.0232
| 7.634512
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
| 0.723436
|
PQITLWKRPLVTVKIEGQLKEALLDTGADDTIFEEMNLPGRWKPIIIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF
|
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
| 0.1727
| 6.762708
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
| 0.164541
|
PQITLWKRPLVTVKIEGQLKEALLDTGADDTIFEEMNLPGRWKPIIIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF
|
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
| 0.7592
| 6.119644
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
| -0.247714
|
PQITLWKRPLVTVKIEGQLKEALLDTGADDTIFEEMNLPGRWKPIIIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF
|
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
| 0.1564
| 6.805763
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
| 0.192143
|
PQITLWQRPIVTIKIGGQLREALLDTGADDTVLEDIDLPGRWKPKLIVGIGGFVKVRQYEQVPIEIAGHKVVGTVLIGPTPSNIIGRNLMTQLGATLNF
|
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2+])N)N
| 0.022
| 7.657578
|
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O
| 0.738223
|
PQITLWQRPIVTIKIGGQLREALLDTGADDTVLEDIDLPGRWKPKLIVGIGGFVKVRQYEQVPIEIAGHKVVGTVLIGPTPSNIIGRNLMTQLGATLNF
|
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C
| 0.514
| 6.289037
|
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
| -0.13912
|
MEVLFEAKVGDITLKLAQGDITQYPAKAIVNAANKRLEHGGGVAYAIAKACAGDAGLYTEISKKAMREQFGRDYIDHGEVVVTPAMNLEERGIKYVFHTVGPICSGMWSEELKEKLYKAFLGPLEKAEEMGVESIAFPAVSAGIYGCDLEKVVETFLEAVKNFKGSAVKEVALVIYDRKSAEVALKVFERSL
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
| 5.63
| 5.249492
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.80555
|
GLYVGGFVDVVSCPKLEQELYLDPDQVTDYLPVTEPLPITIEHLPETEVGWTLGLFQVSHGIFCTGAITSPAFLELASRLADTSHVARAPVKNLPKEPLLEILHTWLPGLSLSSIHPRELSQTPSGPVFQHVSLCALGRRRGTVAVYGHDAEWVVSRFSSVSKSERAHILQHVSSCRLEDLSTPNFVSPLETL
|
c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)c5[nH]nnn5
| 1
| 6
|
O=C(Nc1ccc(-c2nnn[nH]2)cc1Cc1ccccc1)c1cccc(CC2CCCCC2)n1
| -0.324415
|
GLYVGGFVDVVSCPKLEQELYLDPDQVTDYLPVTEPLPITIEHLPETEVGWTLGLFQVSHGIFCTGAITSPAFLELASRLADTSHVARAPVKNLPKEPLLEILHTWLPGLSLSSIHPRELSQTPSGPVFQHVSLCALGRRRGTVAVYGHDAEWVVSRFSSVSKSERAHILQHVSSCRLEDLSTPNFVSPLETL
|
CS(=O)(=O)NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3cccc(n3)CC4CCCCC4
| 3.7
| 5.431798
|
CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1
| -0.688677
|
MQTIKCVVVGDVAVGKTCLLISYTTNKFPSEYVPTVFDNYAVTVMIGGEPYTLGLFDTAGQEDYDRLRPLSYPQTDVFLVCFSVVSPSSFENVKEKWVPEITHHCPKTPFLLVGTQIDLRDDPSTIEKLAKNKQKPITPETAEKLARDLKAVKYVECSALTQKGLKNVFDEAILAALEPPEPKKSRRCVLL
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
| 0.000009
| 11.026872
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| 2.898207
|
MQTIKCVVVGDVAVGKTCLLISYTTNKFPSEYVPTVFDNYAVTVMIGGEPYTLGLFDTAGQEDYDRLRPLSYPQTDVFLVCFSVVSPSSFENVKEKWVPEITHHCPKTPFLLVGTQIDLRDDPSTIEKLAKNKQKPITPETAEKLARDLKAVKYVECSALTQKGLKNVFDEAILAALEPPEPKKSRRCVLL
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(N)O)O)O)N=C(NC2=O)N
| 0.22
| 6.657578
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](N)(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| 0.097144
|
MELGAGGVVFNAKREVLLLRDRMGFWVFPKGHPEPGESLEEAAVREVWEQTGVRAEVLLPLYPTRYVNPKGVEREVHWFLMRGEGAPRLEEGMTGAGWFSPEEARALLAFPEDLGLLEVALERLPL
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
| 13
| 4.886056
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.038541
|
MGSSHHHHHHSSGLVPRGSHMAVRELPGAWNFRDVADTATALRPGRLFRSSELSRLDDAGRATLRRLGITDVADLRSSREVARRGPGRVPDGIDVHLLPFPDLADDDADDSAPHETAFKRLLTNDGSNGESGESSQSINDAATRYMTDEYRQFPTRNGAQRALHRVVTLLAAGRPVLTHCFAGKDRTGFVVALVLEAVGLDRDVIVADYLRSNDSVPQLRARISEMIQQRFDTELAPEVVTFTKARLSDGVLGVRAEYLAAARQTIDETYGSLGGYLRDAGISQATVNRMRGVLLG
|
c1ccc(cc1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)Cl)C(=O)C(=O)O)c4ccccc4
| 0.33
| 6.481486
|
O=C(O)C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1
| -0.015744
|
SDPVDYQAEDATIVQGAVESNHAGYTGTGFVNYDNVAGSSVEWTVTVPSAGTYDVVVRYANGTTTSRPLDFSVNGSISASGVAFGSTGTWPAWTTKTVRVTLAAGVNKIKAVATTANGGPNVDKITL
|
[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O
| 52.63158
| 4.278754
|
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -1.42787
|
ETSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
|
c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N
| 4,200
| 2.376751
|
Nc1c(-c2nnn[nH]2)cnn1-c1ccc(Cl)cc1Cl
| -2.647204
|
GHMVNMVSNPGFEDGLDSWQDWQQDMSAVPEAAHNGALGLKIGGGKAAGGGQDIPLKPNTTYILGAWAKFDSKPAGTFDVVVQYHLKDANNTYVQHILNFNETDWTYKQLLFTTPDVFGSTPQLALWKGDTSKANLYVDDVYLVEV
|
O(C1OC(C(OC2OC(C(OC3OC(C(O)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO)C1C(OC(OC2C(OC(O)C(O)C2O)CO)C(O)C1O)CO
| 153
| 3.815309
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -1.724975
|
GHMVNMVSNPGFEDGLDSWQDWQQDMSAVPEAAHNGALGLKIGGGKAAGGGQDIPLKPNTTYILGAWAKFDSKPAGTFDVVVQYHLKDANNTYVQHILNFNETDWTYKQLLFTTPDVFGSTPQLALWKGDTSKANLYVDDVYLVEV
|
O(C1C(O)C(O)C(OC2C(O)C(O)C(O)OC2CO)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(CO)O2)C(CO)O1
| 153.846161
| 3.812913
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -1.72651
|
GHMVNMVSNPGFEDGLDSWQDWQQDMSAVPEAAHNGALGLKIGGGKAAGGGQDIPLKPNTTYILGAWAKFDSKPAGTFDVVVQYHLKDANNTYVQHILNFNETDWTYKQLLFTTPDVFGSTPQLALWKGDTSKANLYVDDVYLVEV
|
O(C1C(O)C(O)C(OC2C(O)C(O)C(O)OC2CO)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(CO)O2)C(CO)O1
| 2.402114
| 5.619406
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -0.568406
|
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.