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
|
|---|---|---|---|---|---|
MKIGIIGAMQQEVAILKDLIEDVQEVNQAGCTFYSGQIQGVDVVLLQSGIGKVSAALGTALLISQYAPDVVINTGSAGGFDASLNVGDVVISSEVRHHDADVTAFGYEIGQMAGQPAAFKADEKLMTVAEQALAQLPNTHAVRGLICTGDAFVCTAERQQFIRQHFPSVVAVEMEASAIAQTCHQFKVPFVVVRAISDVADKESPLSFEEFLPLAAKSSSAMVLKMVELLKENLYFQGHHHHHH
|
CSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
| 0.000003 | 11.568636 |
CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
| 3.24552 |
MKIGIIGAMQQEVAILKDLIEDVQEVNQAGCTFYSGQIQGVDVVLLQSGIGKVSAALGTALLISQYAPDVVINTGSAGGFDASLNVGDVVISSEVRHHDADVTAFGYEIGQMAGQPAAFKADEKLMTVAEQALAQLPNTHAVRGLICTGDAFVCTAERQQFIRQHFPSVVAVEMEASAIAQTCHQFKVPFVVVRAISDVADKESPLSFEEFLPLAAKSSSAMVLKMVELLKENLYFQGHHHHHH
|
CSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
| 0.000166 | 9.779892 |
CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
| 2.098794 |
MKIGIIGAMQQEVAILKDLIEDVQEVNQAGCTFYSGQIQGVDVVLLQSGIGKVSAALGTALLISQYAPDVVINTGSAGGFDASLNVGDVVISSEVRHHDADVTAFGYEIGQMAGQPAAFKADEKLMTVAEQALAQLPNTHAVRGLICTGDAFVCTAERQQFIRQHFPSVVAVEMEASAIAQTCHQFKVPFVVVRAISDVADKESPLSFEEFLPLAAKSSSAMVLKMVELLKENLYFQGHHHHHH
|
CCCCSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
| 0.000208 | 9.681936 |
CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
| 2.035997 |
MGHHHHHHSGMKIAILGAMSEEITPLLETLKDYTKIEHANNTYYFAKYKDHELVLAYSKIGKVNSTLSASVMIEKFGAQVLLFTGVAGAFNPELEIGDLLYATKLAQYDLDITAFGHPLGFVPGNEIFIKTDEKLNNLALEVAKELNIKLRAGIIATGDEFICDEAKKAKIREIFNADACEMEGASVALVCDALKVPCFILRAMSDKAGEKAEFDFDEFVINSAKISANFVLKMCEKL
|
CCCCSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
| 0.0041 | 8.387217 |
CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
| 1.205979 |
MGHHHHHHSGMKIAILGAMSEEITPLLETLKDYTKIEHANNTYYFAKYKDHELVLAYSKIGKVNSTLSASVMIEKFGAQVLLFTGVAGAFNPELEIGDLLYATKLAQYDLDITAFGHPLGFVPGNEIFIKTDEKLNNLALEVAKELNIKLRAGIIATGDEFICDEAKKAKIREIFNADACEMEGASVALVCDALKVPCFILRAMSDKAGEKAEFDFDEFVINSAKISANFVLKMCEKL
|
CSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
| 0.0065 | 8.187087 |
CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
| 1.07768 |
MGHHHHHHSGMKIAILGAMSEEITPLLETLKDYTKIEHANNTYYFAKYKDHELVLAYSKIGKVNSTLSASVMIEKFGAQVLLFTGVAGAFNPELEIGDLLYATKLAQYDLDITAFGHPLGFVPGNEIFIKTDEKLNNLALEVAKELNIKLRAGIIATGDEFICDEAKKAKIREIFNADACEMEGASVALVCDALKVPCFILRAMSDKAGEKAEFDFDEFVINSAKISANFVLKMCEKL
|
CCC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
| 0.0051 | 8.29243 |
CCC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
| 1.145213 |
HMHGRLKVKTSEEQAEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPDSGPQGRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA
|
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C)/C)/C)C
| 0.00083 | 9.080922 |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O
| 1.650699 |
HMHGRLKVKTSEEQAEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPDSGPQGRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA
|
Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5
| 0.724 | 6.140262 |
COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccccc2)cc1
| -0.234496 |
HMHGRLKVKTSEEQAEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPDSGPQGRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA
|
Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O
| 0.0128 | 7.89279 |
COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C=O)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(O)cc2)cc1
| 0.889013 |
HMHGRLKVKTSEEQAEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPDSGPQGRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA
|
Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)OC(=O)NCc7ccccc7
| 0.141 | 6.850781 |
COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C=O)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1
| 0.221003 |
HMHGRLKVKTSEEQAEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPDSGPQGRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA
|
Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NCc6ccccc6
| 0.006 | 8.221848 |
COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1
| 1.099965 |
HMHGRLKVKTSEEQAEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPDSGPQGRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA
|
CC(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)/C)C
| 0.094 | 7.026872 |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O
| 0.333891 |
HMHGRLKVKTSEEQAEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPDSGPQGRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA
|
CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4
| 22.700001 | 4.643974 |
CN(C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
| -1.193735 |
HMHGRLKVKTSEEQAEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPDSGPQGRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA
|
CCN(CC)C(=O)Oc1ccc(cc1)C[C@@H]2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C
| 0.038 | 7.420217 |
CCN(CC)C(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1
| 0.586056 |
MAANSTRRPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYGREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEAR
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
| 0.033113 | 7.480007 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| 0.624386 |
MAANSTRRPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYGREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEAR
|
[H]/N=C/1C2C(N=CN1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O
| 0.21978 | 6.658011 |
[H]/N=C1/NC=NC2C1N=CN2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O
| 0.097422 |
MAANSTRRPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYGREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEAR
|
CSCC[C@@H](C(=O)O)N
| 16.949152 | 4.770852 |
CSCC[C@H](N)C(=O)O
| -1.112396 |
MAANSTRRPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYGREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEAR
|
c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)C(F)F)O)O)N
| 0.369004 | 6.432969 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)C1O
| -0.046848 |
MAANSTRRPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYGREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEAR
|
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
| 1.25 | 5.90309 |
C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -0.386542 |
GDIVMKEKPKVTLNEIVGLEDVKEALKEAVVYPSKRPDLFPLGWPRGILLYGPPGCGKTMIAAAVANELDSEFIHVDAASIMSKWLGEAEKNVAKIFKTARELSKKENKPAIIFIDELDALLASYTSEVGGEARVRNQFLKEMDGLADKNEISKVYVIGATNKPWRLDEPFLRRFQKRIYITLPDKAHRLELLKHYSSKVKLDPNVNLEELAELTDGYTASDIRDIVQSAHMRVVKEMFEKNLQEPRAINMDDFREVLKVRKPSVNQDMLKAYAAWHEKFKAL
|
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
| 0.4 | 6.39794 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.069304 |
FGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTN
|
c1cc(ccc1C2=CNC(=O)c3c2sc(c3)c4ccncc4)O
| 0.13 | 6.886056 |
O=c1[nH]cc(-c2ccc(O)cc2)c2sc(-c3ccncc3)cc12
| 0.243617 |
FGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTN
|
c1cnccc1c2cc3c(s2)C(=CNC3=O)Br
| 0.16 | 6.79588 |
O=c1[nH]cc(Br)c2sc(-c3ccncc3)cc12
| 0.185807 |
FGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTN
|
COc1ccc(cc1)c2c(nco2)C(=O)NCc3ccncc3
| 0.398 | 6.400117 |
COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
| -0.067908 |
FGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTN
|
c1cnccc1c2cc3c(o2)C=CNC3=O
| 0.13 | 6.886056 |
O=c1[nH]ccc2oc(-c3ccncc3)cc12
| 0.243617 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
C[C@@H](C(=O)O)NC(=O)C1(C=CC=C1)[Ru@@]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+]
| 0.00004 | 10.39794 |
C[C@H](NC(=O)C1([Ru@]2(C#[O+])n3c4ccc(O)cc4c4c5c(c6cc(F)c[n+]2c6c43)C(=O)NC5=O)C=CC=C1)C(=O)O
| 2.495012 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
c1cc(cc2c1ccnc2)c3ccnc(c3)NC(=O)C4CC4
| 0.074 | 7.130768 |
O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1
| 0.400497 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
COc1ccc(cc1)CNC(=O)Nc2ncc(s2)[N+](=O)[O-]
| 0.038 | 7.420217 |
COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
| 0.586056 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4
| 0.007 | 8.154902 |
Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
| 1.057047 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
| 0.015 | 7.823909 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| 0.844854 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)[N+](=O)[O-])CC(=O)N2
| 0.004 | 8.39794 |
O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
| 1.212854 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C)C4CC4)c5ccccc5
| 0.005 | 8.30103 |
CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@]2(C)c1ccccc1
| 1.150727 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
COc1c(cnc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N
| 0.0059 | 8.229148 |
COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O
| 1.104645 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
CN(C)CCNS(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3cccnc3)N
| 0.02 | 7.69897 |
CN(C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
| 0.764759 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
c1cnc(nc1c2cc3c([nH]2)[C@H](CNC3=O)CCF)N
| 0.146 | 6.835647 |
Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
| 0.211301 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
c1cc(c(cc1O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
| 66.599998 | 4.176526 |
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
| -1.493406 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
Cc1c2c(c3c(nc2[nH]n1)CC(CC3=O)(C)C)c4ccccc4OC
| 0.054 | 7.267606 |
COc1ccccc1-c1c2c(nc3[nH]nc(C)c13)CC(C)(C)CC2=O
| 0.488221 |
MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST
|
c1ccc2c(c1)/C(=C/3C(=NO)c4ccccc4N3)/C(=O)N2
| 0.022 | 7.657578 |
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=NO
| 0.738223 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc(s3)/N=N/c4ccccc4)c5ccc(cc5)F)OC
| 0.00236 | 8.627088 |
COc1ccc(OC)c(CCC(=O)Nc2cc(-c3sc(/N=N/c4ccccc4)nc3-c3ccc(F)cc3)ccn2)c1
| 1.359756 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4
| 0.006 | 8.221848 |
Cn1cc(-c2ccnc3c2OCCNC3)c(-c2ccc(F)cc2)n1
| 1.099965 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
Cn1c(c(nc1/N=N/c2ccc(cc2)F)c3ccc(cc3)F)c4ccnc(c4)NC(=O)CCc5cc(ccc5OC)OC
| 0.218 | 6.661543 |
COc1ccc(OC)c(CCC(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(/N=N/c4ccc(F)cc4)n3C)ccn2)c1
| 0.099687 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N
| 0.5 | 6.30103 |
Nc1nc(N)c2nc(-c3cccc(Cl)c3)c(N)nc2n1
| -0.131431 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
Cn1cc(cc1C(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)c5cc(ccc5OC)OC
| 0.008 | 8.09691 |
COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)n(C)c2)c1
| 1.01987 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(C4)C
| 0.008 | 8.09691 |
CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O
| 1.01987 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
c1ccc(c(c1)C(=O)Nc2nc(cs2)C(=O)Nc3[nH]c4cc5c(cc4n3)OC(O5)(F)F)OC(F)(F)F
| 0.02 | 7.69897 |
O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
| 0.764759 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N
| 2.5 | 5.60206 |
Nc1nc(N)c2nc(-c3cccc(Br)c3)c(N)nc2n1
| -0.579526 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
CNCc1cc(ccn1)c2cn(nc2c3ccc(cc3)F)C
| 0.0129 | 7.88941 |
CNCc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1
| 0.886846 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4C[C@H]6[C@@H]([C@@H](CN6C5)O)O)c7ccc(cc7)OC
| 0.024 | 7.619789 |
COc1ccc(-c2cc(C(=O)Nc3cc(-c4c(-c5ccc(F)cc5)noc4C(C)C)ccn3)n3c2CN2C[C@@H](O)[C@@H](O)[C@@H]2C3)cc1
| 0.713997 |
MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CCOCC4)N
| 0.711 | 6.14813 |
Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1
| -0.229452 |
MHHHHHHSSGVDLGTENLYFQSNAMQCLAAALKDETNMSGGGEQADILPANYVVKDRWKVLKKIGGGGFGEIYEAMDLLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNEKFNYVVMQLQGRNLADLRRSQPRGTFTLSTTLRLGKQILESIEAIHSVGFLHRDIKPSNFAMGRLPSTYRKCYMLDFGLARQYTNTTGDVRPPRNVAGFRGTVRYASVNAHKNREMGRHDDLWSLFYMLVEFAVGQLPWRKIKDKEQVGMIKEKYEHRMLLKHMPSEFHLFLDHIASLDYFTKPDYQLIMSVFENSMKERGIAENEAFDWEKA
|
COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)O
| 0.24 | 6.619789 |
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
| 0.072919 |
MHHHHHHSSGVDLGTENLYFQSNAMQCLAAALKDETNMSGGGEQADILPANYVVKDRWKVLKKIGGGGFGEIYEAMDLLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNEKFNYVVMQLQGRNLADLRRSQPRGTFTLSTTLRLGKQILESIEAIHSVGFLHRDIKPSNFAMGRLPSTYRKCYMLDFGLARQYTNTTGDVRPPRNVAGFRGTVRYASVNAHKNREMGRHDDLWSLFYMLVEFAVGQLPWRKIKDKEQVGMIKEKYEHRMLLKHMPSEFHLFLDHIASLDYFTKPDYQLIMSVFENSMKERGIAENEAFDWEKA
|
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
| 25 | 4.60206 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.220605 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
|
c1cc(cnc1)NC(=O)c2c(ncc(n2)c3ccc(cc3)S(=O)(=O)N4CCOCC4)N
| 0.00281 | 8.551293 |
Nc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C(=O)Nc1cccnc1
| 1.311166 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
|
COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4
| 0.065 | 7.187087 |
COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F
| 0.436601 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
|
Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)[S@@](=O)C
| 0.034 | 7.468521 |
Cc1nnc(-c2ccc3occ(-c4ccc([S@](C)=O)cc4)c3c2)o1
| 0.617023 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
|
CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4ccccc4OC)N
| 0.0314 | 7.50307 |
COc1ccccc1NC(=O)c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cnc1N
| 0.639172 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
|
COc1ccc(cc1Cl)c2c(nco2)C(=O)NCCCn3cncn3
| 0.009 | 8.045757 |
COc1ccc(-c2ocnc2C(=O)NCCCn2cncn2)cc1Cl
| 0.987077 |
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYASLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
|
c1cc(c2c(c1[N+](=O)[O-])non2)SCCCCCCO
| 0.21 | 6.677781 |
O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12
| 0.110096 |
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYASLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
|
c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O
| 24 | 4.619789 |
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
| -1.209239 |
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYASLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
|
C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N
| 303.030304 | 3.518514 |
N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]
| -1.915243 |
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYASLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 668 | 3.175224 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -2.135319 |
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYASLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
|
c1cc(c2c(c1[N+](=O)[O-])non2)SCCCCCCO
| 0.9 | 6.045757 |
O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12
| -0.295081 |
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYASLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
|
c1ccc(cc1)CSC[C@@H](C(=O)N[C@H](c2ccccc2)C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
| 0.4 | 6.39794 |
N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O
| -0.069304 |
MTGDHIKVIYFNGRGRAESIRMTLVAAGVNYEDERISFQDWPKIKPTIPGGRLPAVKITDNHGHVKWMVESLAIARYMAKKHHMMGGTEEEYYNVEKLIGQAEDLEHEYYKTLMKPEEEKQKIIKEILNGKVPVLLDIICESLKASTGKLAVGDKVTLADLVLIAVIDHVTDLDKEFLTGKYPEIHKHRENLLASSPRLAKYLSDRAATPF
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 9 | 5.045757 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -0.93616 |
MTGDHIKVIYFNGRGRAESIRMTLVAAGVNYEDERISFQDWPKIKPTIPGGRLPAVKITDNHGHVKWMVESLAIARYMAKKHHMMGGTEEEYYNVEKLIGQAEDLEHEYYKTLMKPEEEKQKIIKEILNGKVPVLLDIICESLKASTGKLAVGDKVTLADLVLIAVIDHVTDLDKEFLTGKYPEIHKHRENLLASSPRLAKYLSDRAATPF
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 285 | 3.545155 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -1.898164 |
MTGDHIKVIYFNGRGRAESIRMTLVAAGVNYEDERISFQDWPKIKPTIPGGRLPAVKITDNHGHVKWMVESLAIARYMAKKHHMMGGTEEEYYNVEKLIGQAEDLEHEYYKTLMKPEEEKQKIIKEILNGKVPVLLDIICESLKASTGKLAVGDKVTLADLVLIAVIDHVTDLDKEFLTGKYPEIHKHRENLLASSPRLAKYLSDRAATPF
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 22 | 4.657578 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -1.185014 |
MTGDHIKVIYFNGRGRAESIRMTLVAAGVNYEDERISFQDWPKIKPTIPGGRLPAVKITDNHGHVKWMVESLAIARYMAKKHHMMGGTEEEYYNVEKLIGQAEDLEHEYYKTLMKPEEEKQKIIKEILNGKVPVLLDIICESLKASTGKLAVGDKVTLADLVLIAVIDHVTDLDKEFLTGKYPEIHKHRENLLASSPRLAKYLSDRAATPF
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 21 | 4.677781 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -1.172062 |
MAKSDVKLLGAWPSPYVMRARITLNVKSVDYELLEETLGSKSDLLLKSNPVHKKIPVLIHNDKPICESLIIVHYIDEFWSSGPSILPSDPYDRAIARFWAAYLDEKWYPSLKGIASAQGEEAKKAAVDQVGESLALIEDTYVKLSKGKPFFGGEKIGYLDIAFGCFLGWLRVTEKTSGVKFLNEAKTPHLAKWAVRFCADPAVKDVMPETEKLAEFAKLLAKFRAGPPK
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 5.2 | 5.283997 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -0.78343 |
MGPAPRVLELFYDVLSPYSWLGFEVLCRYQHLWNIKLKLRPALLAGIMKDSGNQPPAMVPHKGQYILKEIPLLKQLFQVPMSVPKDFFGEHVKKGTVNAMRFLTAVSMEQPEMLEKVSRELWMRIWSRDEDITESQNILSAAEKAGMATAQAQHLLNKISTELVKSKLRETTGAACKYGAFGLPTTVAHVDGKTYMLFGSDRMELLAYLLGEKWMGPVPPTLNARL
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 90 | 4.045757 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -1.577239 |
MPMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 2.4 | 5.619789 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -0.56816 |
MVLKVYGPHFASPKRALVTLIEKGVAFETIPVDLMKGEHKQPAYLALQPFGTVPAVVDGDYKIFESRAVMRYVAEKYRSQGPDLLGKTVEDRGQVEQWLDVEATTYHPPLLNLTLHIMFASVMGFPSDEKLIKESEEKLAGVLDVYEAHLSKSKYLAGDFVSLADLAHLPFTDYLVGPIGKAYMIKDRKHVSAWWDDISSRPAWKETVAKYSFPA
|
C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 34 | 4.468521 |
N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O
| -1.306214 |
RGSHHHHHHGSMGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKESVY
|
CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
| 35 | 4.455932 |
CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O
| -1.314284 |
PMILGYWNVRGLTHPIRLLLEYTDSSYEEKRYAMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGSRKITQSNAIMRYLARKHHLCGETEEERIRADIVENQVMDNRMQLIMLCYNPDFEKQKPEFLKTIPEKMKLYSEFLGKRPWFAGDKVTYVDFLAYDILDQYHIFEPKCLDAFPNLKDFLARFEGLKKISAYMKSSRYLSTPIFSKLAQWSNK
|
c1ccc2c(c1)-c3ccccc3[C@H]([C@@H]2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
| 0.19 | 6.721246 |
N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1c2ccccc2-c2ccccc2[C@H]1O)C(=O)NCC(=O)O)C(=O)O
| 0.137961 |
PMILGYWNVRGLTHPIRLLLEYTDSSYEEKRYAMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGSRKITQSNAIMRYLARKHHLCGETEEERIRADIVENQVMDNRMQLIMLCYNPDFEKQKPEFLKTIPEKMKLYSEFLGKRPWFAGDKVTYVDFLAYDILDQYHIFEPKCLDAFPNLKDFLARFEGLKKISAYMKSSRYLSTPIFSKLAQWSNK
|
c1ccc2c(c1)-c3ccccc3[C@@H]([C@H]2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
| 0.85 | 6.070581 |
N[C@@H](CCC(=O)N[C@@H](CS[C@H]1c2ccccc2-c2ccccc2[C@@H]1O)C(=O)NCC(=O)O)C(=O)O
| -0.279167 |
MLTGLNHLTLAVADLPASIAFYRDLLGFRLEARWDQGAYLELGSLWLCLSREPQYGGPAADYTHYAFGIAAADFARFAAQLRAHGVREWKQNRSEGDSFYFLDPDGHRLEAHVGDLRSRLAACRQAPYAGMRFAD
|
C(=O)(O)P(=O)(O)O
| 0.2 | 6.69897 |
O=C(O)P(=O)(O)O
| 0.12368 |
PPYTITYFPVRGRCEAMRMLLADQDQSWKEEVVTMETWPPLKPSCLFRQLPKFQDGDLTLYQSNAILRHLGRSFGLYGKDQKEAALVDMVNDGVEDLRCKYATLIYTNYEAGKEKYVKELPEHLKPFETLLSQNQGGQAFVVGSQISFADYNLLDLLRIHQVLNPSCLDAFPLLSAYVARLSARPKIKAFLASPEHVNRPINGNGKQ
|
C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 4 | 5.39794 |
N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O
| -0.710383 |
MIVDFYFDFLSPFSYLANQRLSKLAQDYGLTIRYNAIDLARVKIAIGNVGPSNRDLKVKLDYLKVDLQRWAQLYGIPLVFPANYNSRRMNIGFYYSGAEAQAAAYVNVVFNAVWGEGIAPDLESLPALVSEKLGWDRSAFEHFLSSNAATERYDEQTHAAIERKVFGVPTMFLGDEMWWGNDRLFMLESAMGRLCRQNADLSS
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 14 | 4.853872 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -1.059173 |
MIVDFYFDFLSPFSYLANQRLSKLAQDYGLTIRYNAIDLARVKIAIGNVGPSNRDLKVKLDYLKVDLQRWAQLYGIPLVFPANYNSRRMNIGFYYSGAEAQAAAYVNVVFNAVWGEGIAPDLESLPALVSEKLGWDRSAFEHFLSSNAATERYDEQTHAAIERKVFGVPTMFLGDEMWWGNDRLFMLESAMGRLCRQNADLSS
|
c1ccc2c(c1)C=C[C@](O2)(C(=O)O)O
| 19 | 4.721246 |
O=C(O)[C@]1(O)C=Cc2ccccc2O1
| -1.144197 |
MIVDFYFDFLSPFSYLANQRLSKLAQDYGLTIRYNAIDLARVKIAIGNVGPSNRDLKVKLDYLKVDLQRWAQLYGIPLVFPANYNSRRMNIGFYYSGAEAQAAAYVNVVFNAVWGEGIAPDLESLPALVSEKLGWDRSAFEHFLSSNAATERYDEQTHAAIERKVFGVPTMFLGDEMWWGNDRLFMLESAMGRLCRQNADLSS
|
c1ccc(c(c1)C=CC(=O)C(=O)O)O
| 136 | 3.866461 |
O=C(O)C(=O)C=Cc1ccccc1O
| -1.692182 |
QLASAMELPCGLTNLGNTCYMNATVQCIRSVPELKDALKRYAGALRASGEMASAQYITAALRDLFDSMDKTSSSIPPIILLQFLHMAFPQFAEKGEQGQYLQQDANECWIQMMRVLQQKLEAIEDDSVKETDSSSASAATPSKKKSLIDQFFGVEFETTMKCTESEEEEVTKGKENQLQLSCFINQEVKYLFTGLKLRLQEEITKQSPTLQRNALYIKSSKISRLPAYLTIQMVRFFYKEKESVNAKVLKDVKFPLMLDMYELCTPELQEKMVSFRSKFKDLEDKKVNQQPNTSDKKSSPQKEVKYEPFSFADDIGSNNCGYYDLQAVLTHQGRSSSSGHYVSWVKRKQDEWIKFDDDKVSIVTPEDILRLSGGGDWHIAYVLLYGPRRVEIMEEESEQ
|
Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3
| 0.68 | 6.167491 |
Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)cc1
| -0.21704 |
QLASAMELPCGLTNLGNTCYMNATVQCIRSVPELKDALKRYAGALRASGEMASAQYITAALRDLFDSMDKTSSSIPPIILLQFLHMAFPQFAEKGEQGQYLQQDANECWIQMMRVLQQKLEAIEDDSVKETDSSSASAATPSKKKSLIDQFFGVEFETTMKCTESEEEEVTKGKENQLQLSCFINQEVKYLFTGLKLRLQEEITKQSPTLQRNALYIKSSKISRLPAYLTIQMVRFFYKEKESVNAKVLKDVKFPLMLDMYELCTPELQEKMVSFRSKFKDLEDKKVNQQPNTSDKKSSPQKEVKYEPFSFADDIGSNNCGYYDLQAVLTHQGRSSSSGHYVSWVKRKQDEWIKFDDDKVSIVTPEDILRLSGGGDWHIAYVLLYGPRRVEIMEEESEQ
|
Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3
| 12.25 | 4.911864 |
Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1
| -1.021996 |
SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEHHH
|
Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)C(=O)C[C@H](c4ccccc4)C(F)(F)F)O)c5ccc(cc5)CN
| 0.022 | 7.657578 |
Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc(CN)cc1
| 0.738223 |
SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEHHH
|
C[C@H](CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)NC(=O)CCN4CCN(CC4)C)O)c5ccccc5
| 0.104 | 6.982966 |
C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
| 0.305744 |
SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEHHH
|
c1cc(ccc1n2c3c(cn2)C(=O)N(C=N3)CC4(CCN(CC4)C(=O)C[C@@H](C(F)F)n5ccc(n5)F)O)F
| 0.065 | 7.187087 |
O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
| 0.436601 |
SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEHHH
|
CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc(nc3)C(=O)NC
| 246 | 3.609065 |
CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1
| -1.857193 |
SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEHHH
|
C[C@H](CC(=O)N1CCC(CC1)(CN2C=Nc3c(csc3C2=O)Br)O)c4ccccc4
| 2.6 | 5.585027 |
C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1
| -0.590446 |
SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEHHH
|
C[C@H](CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc4
| 0.087 | 7.060481 |
C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1)c1ccccc1
| 0.355437 |
SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEHHH
|
c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O
| 7.614 | 5.118387 |
O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
| -0.889598 |
MRGSHHHHHHGMASMSSEKLFRIQCGYQNYDWGKIGSSSAVAQFVHNSDPSITIDETKPYAELWMGTHPSVPSKAIDLNNQTLRDLVTAKPQEYLGESIITKFGSSKELPFLFKVLSIEKVLSIQAHPDKKLGAQLHAADPKNYPDDNHKPEMAIAVTDFEGFCGFKPLDQLAKTLATVPELNEIIGQELVDEFISGIKLPAEVGSQDDVNNRKLLQKVFGKLMNTDDDVIKQQTAKLLERTDREPQVFKDIDSRLPELIQRLNKQFPNDIGLFCGCLLLNHVGLNKGEAMFLQAKDPHAYISGDIIECMAASDNVVRAGFTPKFKDVKNLVEMLTYSYESVEKQKMPLQEFPRSKGDAVKSVLYDPPIAEFSVLQTIFDKSKGGKQVIEGLNGPSIVIATNGKGTIQITGDDSTKQKIDTGYVFFVAPGSSIELTADSANQDQDFTTYRAFVEA
|
C([C@H]([C@H]([C@@H](C(=O)NN)O)O)O)OP(=O)(O)O
| 1.7 | 5.769551 |
NNC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
| -0.472151 |
MLRVRCLRGGSRGAEAVHYIGSRLGRTLTGWVQRTFQSTQAATASSRNSCAADDKATEPLPKDCPVSSYNEWDPLEEVIVGRAENACVPPFTIEVKANTYEKYWPFYQKQGGHYFPKDHLKKAVAEIEEMCNILKTEGVTVRRPDPIDWSLKYKTPDFESTGLYSAMPRDILIVVGNEIIEAPMAWRSRFFEYRAYRSIIKDYFHRGAKWTTAPKPTMADELYNQDYPIHSVEDRHKLAAQGKFVTTEFEPCFDAADFIRAGRDIFAQRSQVTNYLGIEWMRRHLAPDYRVHIISFKDPNPMHIDATFNIIGPGIVLSNPDRPCHQIDLFKKAGWTIITPPTPIIPDDHPLWMSSKWLSMNVLMLDEKRVMVDANEVPIQKMFEKLGITTIKVNIRNANSLGGGFHCWTCDVRRRGTLQSYLD
|
C(C[C@@H](C(=O)O)N)CN
| 253 | 3.596879 |
NCCC[C@H](N)C(=O)O
| -1.865005 |
SNAMSRGMSGLEDSSDLVVSPYVRMGGLTTDPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGGLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMRGRGGATSYSKDRYFADDALSEDKLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEAPNYYAR
|
C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl
| 0.014 | 7.853872 |
C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
| 0.864063 |
SNAMSRGMSGLEDSSDLVVSPYVRMGGLTTDPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGGLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMRGRGGATSYSKDRYFADDALSEDKLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEAPNYYAR
|
CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N(C)C)Cl
| 0.017 | 7.769551 |
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)c1
| 0.810007 |
SNAMSRGMSGLEDSSDLVVSPYVRMGGLTTDPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGGLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMRGRGGATSYSKDRYFADDALSEDKLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEAPNYYAR
|
Cc1c2c(c(c(c1OC)C/C=C(C)/Cn3cc(nn3)COC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)C(=O)OC2
| 1.58 | 5.801343 |
COc1c(C)c2c(c(O)c1C/C=C(\C)Cn1cc(COC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
| -0.45177 |
QQIEQPYRTGYHFQPPSNWMNDPNGPMLYQGVYHFFYQYNPYAATFGDVIIWGHAVSYDLVNWIHLDPAIYPTQEADSKSCWSGSATILPGNIPAMLYTGSDSKSRQVQDLAWPKNLSDPFLREWVKHPKNPLITPPEGVKDDCFRDPSTAWLGPDGVWRIVVGGDRDNNGMAFLYQSTDFVNWKRYDQPLSSADATGTWECPDFYPVPLNSTNGLDTSVYGGSVRHVMKAGFEGHDWYTIGTYSPDRENFLPQNGLSLTGSTLDLRYDYGQFYASKSFFDDAKNRRVLWAWVPETDSQADDIEKGWAGLQSFPRALWIDRNGKQLIQWPVEEIEELRQNQVNLQNKNLKPGSVLEIHGIAASQADVTISFKLEGLKEAEVLDTTLVDPQALCNERGASSRGALGPFGLLAMASKDLKEQSAIFFRVFQNQLGRYSVLMCSDLSRSTVRSNIDTTSYGAFVDIDPRSEEISLRNLIDHSIIESFGAGGKTCITSRIYPKFVNNEEAHLFVFNNGTQNVKISEMSAWSMKNAKFVVDQSVKSAA
|
O(C1C(O)(CO)OC(CO)C1O)C1C(O)C(O)C(O)C(CO)O1
| 3,500 | 2.455932 |
OCC1OC(OC2C(O)C(CO)OC2(O)CO)C(O)C(O)C1O
| -2.596442 |
MDFGSLETVVANSAFIAARGSFDASSGPASRDRKYLARLKLPPLSKCEALRESLDLGFEGMCLEQPIGKRLFQQFLRTHEQHGPALQLWKDIEDYDTADDALRPQKAQALRAAYLEPQAQLFCSFLDAETVARARAGAGDGLFQPLLRAVLAHLGQAPFQEFLDSLYFLRFLQWKWLEAQPMGEDWFLDFRVLGRGGFGEVFACQMKATGKLYACKKLNKKRLKKRKGYQGAMVEKKILAKVHSRFIVSLAYAFETKTDLCLVMTIMNGGDIRYHIYNVDEDNPGFQEPRAIFYTAQIVSGLEHLHQRNIIYRDLKPENVLLDDDGNVRISDLGLAVELKAGQTKTKGYAGTPGFMAPELLLGEEYDFSVDYFALGVTLYEMIAARGPFRARGEKVENKELKQRVLEQAVTYPDKFSPASKDFCEALLQKDPEKRLGFRDGSCDGLRTHPLFRDISWRQLEAGMLTPPFVPDSRTVYAKNIQDVGAFSTVKGVAFEKADTEFFQEFASGTCPIPWQEEMIETGVFGDLNVWRPDGQMPDDMKGVSGQEAAPSSKSGMCVLS
|
CC1(CCN(c2c1cc(c(c2)Nc3nc4c(cc[nH]4)c(n3)Nc5ccsc5C(=O)N)OC)C(=O)CN(C)C)C
| 0.125 | 6.90309 |
COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2(C)C
| 0.254537 |
SRDRKYLARLKLPPLSKCEALRESLDLGFEGMCLEQPIGKRLFQQFLRTHEQHGPALQLWKDIEDYDTADDALRPQKAQALRAAYLEPQAQLFCSFLDAETVARARAGAGDGLFQPLLRAVLAHLGQAPFQEFLDSLYFLRFLQWKWLEAQPMGEDWFLDFRVLGRGGFGEVFACQMKATGKLYACKKLNKKRLKKRKGYQGAMVEKKILAKVHSRFIVSLAYAFETKTDLCLVMTIMNGGDIRYHIYNVDEDNPGFQEPRAIFYTAQIVSGLEHLHQRNIIYRDLKPENVLLDDDGNVRISDLGLAVELKAGQTKTKGYAGTPGFMAPELLLGEEYDFSVDYFALGVTLYEMIAARGPFRARGEKVENKELKQRVLEQAVTYPDKFSPASKDFCEALLQKDPEKRLGFRDGSCDGLRTHPLFRDISWRQLEAGMLTPPFVPDSRTVYAKNIQDVGAFSTVKGVAFEKADTEFFQEFASGTCPIPWQEEMIETGVFGDLNVWRP
|
c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
| 13 | 4.886056 |
Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
| -1.038541 |
MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD
|
c1ccc(cc1)COc2ccc(cc2)C[C@@H](CN(C(=O)CCCCC(=O)O)O)N
| 0.002 | 8.69897 |
N[C@@H](Cc1ccc(OCc2ccccc2)cc1)CN(O)C(=O)CCCCC(=O)O
| 1.405838 |
MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD
|
c1cc2c(cc[nH]2)cc1OCCN3CCC(CC3)C(=O)O
| 966 | 3.015023 |
O=C(O)C1CCN(CCOc2ccc3[nH]ccc3c2)CC1
| -2.238021 |
MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD
|
c1cc(sc1)c2ccc(cc2)CN
| 106 | 3.974694 |
NCc1ccc(-c2cccs2)cc1
| -1.622796 |
MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD
|
c1cc2c(nc1)nc(s2)Oc3ccc(cc3)C=O
| 0.133 | 6.876148 |
O=Cc1ccc(Oc2nc3ncccc3s2)cc1
| 0.237265 |
MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD
|
c1ccc(cc1)CNc2ccc(cc2)OC[C@H]3CCCN3
| 0.157 | 6.804101 |
c1ccc(CNc2ccc(OC[C@H]3CCCN3)cc2)cc1
| 0.191077 |
MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD
|
c1cc(sc1)c2ccc(s2)CN
| 75.199997 | 4.123782 |
NCc1ccc(-c2cccs2)s1
| -1.527219 |
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.