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.