clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
Cn1cc(C(=O)NC2CC(CNC(=O)C3(C4CCCCO4)CC3)C2)nn1 | CP002665580757 | -20.57 | O=C(NC1CC(CNC(=O)C2(C3CCCCO3)CC2)C1)c1c[nH]nn1 |
O=C(NCC1(Nc2ncc3c(n2)CCOC3)CCCCCC1)C1CCCC12CC2 | CP000295998818 | null | O=C(NCC1(Nc2ncc3c(n2)CCOC3)CCCCCC1)C1CCCC12CC2 |
CC(CCNC(=O)Cn1cnnc1)NC(=O)C=Cc1ccc(Cl)s1 | CP003461652358 | -29.32 | O=C(C=Cc1cccs1)NCCCNC(=O)Cn1cnnc1 |
CC(=CC(=O)NCC[C@H](C)NC(=O)C(C(C)C)n1cnnc1)c1cccs1 | CP001885207649 | -28.56 | O=C(C=Cc1cccs1)NCCCNC(=O)Cn1cnnc1 |
CC(=Cc1cccs1)C(=O)N(CCCNC(=O)Cn1cnnc1)C(C)C | CP002942275204 | -22.81 | O=C(C=Cc1cccs1)NCCCNC(=O)Cn1cnnc1 |
CN1CCC(=CC(=O)N[C@H]2C[C@H](CNC(=O)CC3(O)CCCOC3)C2)C1 | CP002520979225 | -46.37 | O=C(CC1CCCOC1)NC[C@H]1C[C@H](NC(=O)C=C2CCNC2)C1 |
O=C(NCc1cn(C2CN(C(=O)C3=CCCO3)C2)nn1)c1cc2n(n1)CCCO2 | CP000042824464 | -29.06 | O=C(NCc1cn(C2CN(C(=O)C3=CCCO3)C2)nn1)c1cc2n(n1)CCCO2 |
CCCc1cc(C(=O)N(C)C2CN(C(=O)c3conc3C3CC3)C2)c(C)o1 | CP002166753024 | -26.57 | O=C(NC1CN(C(=O)c2conc2C2CC2)C1)c1ccoc1 |
NC(=O)c1cc(C(=O)NC2CN(C(=O)c3conc3C3CC3)C2)co1 | CP003046995596 | -25.32 | O=C(NC1CN(C(=O)c2conc2C2CC2)C1)c1ccoc1 |
CC(=O)N1CCC[C@H]1C(=O)N(C)C(C)CNc1ccn2nccc2n1 | CP002393972826 | -23.02 | O=C(NCCNc1ccn2nccc2n1)[C@@H]1CCCN1 |
CN(CCNc1ccn2nccc2n1)C(=O)[C@@H]1CCCN1CC(F)(F)F | CP002049246919 | -18.75 | O=C(NCCNc1ccn2nccc2n1)[C@@H]1CCCN1 |
CCc1nnc(C(=O)NC(C)CC2CCN(C(=O)CC3=CCCCC3)CC2)[nH]1 | CP000821713732 | -24.31 | O=C(NCCC1CCN(C(=O)CC2=CCCCC2)CC1)c1nnc[nH]1 |
Cc1cc(C(=O)N2CCCC[C@@H]2CNC(=O)c2nc(C)c(C)[nH]2)no1 | CP003086791726 | -25.92 | O=C(NC[C@H]1CCCCN1C(=O)c1ccon1)c1ncc[nH]1 |
CC1CCC(CN2CCCCC(NC(=O)C3CCc4nccn4C3)C2)O1 | CP001742148455 | -43.89 | O=C(NC1CCCCN(CC2CCCO2)C1)C1CCc2nccn2C1 |
CC1CC(=O)NC1C(=O)NCC1CC2(CCC2)CN1C(=O)c1n[nH]c(N)n1 | CP002162356991 | -24.88 | O=C1CCC(C(=O)NCC2CC3(CCC3)CN2C(=O)c2nc[nH]n2)N1 |
CC(=CC(=O)N1CC2CC(NC(=O)CCC3CC3(F)F)C2C1)c1cccs1 | CP002037999715 | -25.62 | O=C(CCC1CC1)NC1CC2CN(C(=O)C=Cc3cccs3)CC21 |
CC1(CNC(=O)c2cc3ncccn3n2)CCCN(C(=O)CCOC2CC2)C1 | CP000704931278 | -25.1 | O=C(NCC1CCCN(C(=O)CCOC2CC2)C1)c1cc2ncccn2n1 |
O=C(NC1C=CCN(C(=O)C2CCCCC2O)C1)c1cc(-c2ccncc2)no1 | CP000047718307 | -28.52 | O=C(NC1C=CCN(C(=O)C2CCCCC2)C1)c1cc(-c2ccncc2)no1 |
CC(C)[C@H](O)C(=O)N1CC2CC(C1)N(C(=O)Cc1ccn3cncc3c1)C2 | CP001694096704 | -46.61 | O=C(Cc1ccn2cncc2c1)N1CC2CNCC1C2 |
C[C@@H]1CN(C(=O)C2=COCC2)CCN1C(=O)Cn1nccc1N | CP003515877094 | -22.07 | O=C(Cn1cccn1)N1CCN(C(=O)C2=COCC2)CC1 |
CC1=C(C(=O)N2CCN(C(=O)Cn3cccn3)CC2)CCO1 | CP003480465143 | -18.42 | O=C(Cn1cccn1)N1CCN(C(=O)C2=COCC2)CC1 |
CN(CC1CCN(C(=O)c2nncn2C)C1)C(=O)C1(c2cccc(C#N)c2)CC1 | CP000226012080 | -32.71 | O=C(c1nnc[nH]1)N1CCC(CNC(=O)C2(c3ccccc3)CC2)C1 |
CCn1cnnc1C(=O)N1CCC(CNC(=O)C2(c3cccc(F)c3C)CC2)C1 | CP000306889912 | -29.22 | O=C(c1nnc[nH]1)N1CCC(CNC(=O)C2(c3ccccc3)CC2)C1 |
Cn1nccc1C=CC(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cccc(F)c1 | CP000143508216 | null | O=C(C=Cc1ccn[nH]1)N[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1ccccc1 |
O=C(CC1CC1)NCC1(NC(=O)COCc2nc(C3CC3)no2)CCCCC1 | CP001186461953 | -21.02 | O=C(CC1CC1)NCC1(NC(=O)COCc2nc(C3CC3)no2)CCCCC1 |
Cn1cc(CC(=O)N[C@H]2CCN(C(=O)c3cnc4ccccc4n3)C2)nn1 | CP002263594981 | -25.12 | O=C(Cc1c[nH]nn1)N[C@H]1CCN(C(=O)c2cnc3ccccc3n2)C1 |
Cc1nnc(CCC(=O)NC[C@H]2CCCN2C(=O)C(=O)Nc2ncc[nH]2)o1 | CP001749353805 | -25.37 | O=C(CCc1nnco1)NC[C@H]1CCCN1C(=O)C(=O)Nc1ncc[nH]1 |
O=C(C=C1CCC1)NC(CNC(=O)CNC(=O)C1CCCCC1)C1CC1 | CP002750408390 | -25.49 | O=C(C=C1CCC1)NC(CNC(=O)CNC(=O)C1CCCCC1)C1CC1 |
CCc1nnsc1C(=O)NCC(C)NC(=O)C(C)=Cc1c[nH]cn1 | CP003455473252 | -32.75 | O=C(C=Cc1c[nH]cn1)NCCNC(=O)c1cnns1 |
CC(C)c1nnsc1C(=O)NCC(NC(=O)C=Cc1cn(C)cn1)C(C)C | CP002090439422 | -32.11 | O=C(C=Cc1c[nH]cn1)NCCNC(=O)c1cnns1 |
CCc1nc(N)nc(N[C@H]2[C@@H]3CN(C(=O)c4cnn(CC)n4)C[C@@H]32)n1 | CP002458960621 | -45.86 | O=C(c1cn[nH]n1)N1C[C@@H]2[C@H](C1)[C@H]2Nc1ncncn1 |
O=C(NC1(CNC(=O)c2ccc(NC3CC3)nc2)CCCC1)C1=COCC1 | CP001934704113 | -28.91 | O=C(NC1(CNC(=O)c2ccc(NC3CC3)nc2)CCCC1)C1=COCC1 |
CCN(CC1CCN(C(=O)[C@H](C)N(C)C)CC1)c1nc(Cl)ncc1C1CC1 | CP001441919076 | -42.52 | c1ncc(C2CC2)c(NCC2CCNCC2)n1 |
CCC(C)(OC)C(=O)N1CCC(F)(CNc2nc(Cl)ncc2C2CC2)CC1 | CP001403625353 | -31.97 | c1ncc(C2CC2)c(NCC2CCNCC2)n1 |
CNC(=O)NCC(=O)N1CCC(F)(CNc2nc(Cl)ncc2C2CC2)CC1 | CP001403565195 | -28.29 | c1ncc(C2CC2)c(NCC2CCNCC2)n1 |
CC(CC(N)=O)C(=O)N1CCC(O)(CNc2nc(Cl)ncc2C2CC2)CC1 | CP001440799707 | -26.57 | c1ncc(C2CC2)c(NCC2CCNCC2)n1 |
CC(O)C(=O)N1CCC(CNc2nc(Cl)ncc2C2CC2)C(C)C1 | CP002922469371 | -24.94 | c1ncc(C2CC2)c(NCC2CCNCC2)n1 |
O=C(C1CC2CCC1CC2)N1C[C@@H]2C[C@H]1CN2c1nccnc1F | CP002383382860 | -20.56 | O=C(C1CC2CCC1CC2)N1C[C@@H]2C[C@H]1CN2c1cnccn1 |
O=C(NC[C@@H]1CCCCN1C(=O)C1CC(F)(F)C1)C1CCCCS1(=O)=O | CP002663269240 | -20.08 | O=C(NC[C@@H]1CCCCN1C(=O)C1CCC1)C1CCCCS1(=O)=O |
O=C(Cc1c[nH]c2ccc(F)cc12)NC(CNC(=O)C12CC1C2)C1CCCC1 | CP000696822430 | -26.12 | O=C(Cc1c[nH]c2ccccc12)NC(CNC(=O)C12CC1C2)C1CCCC1 |
CCC(CC1CCCC1)C(=O)NCC#Cc1cn(-c2ncccc2C)nn1 | CP001169393169 | -31.13 | O=C(CCC1CCCC1)NCC#Cc1cn(-c2ccccn2)nn1 |
COCC1CCOCCN1C(=O)C(=O)NC1CCCC23OCCC2CC13 | CP001511069324 | -21.3 | O=C(NC1CCCC23OCCC2CC13)C(=O)N1CCCOCC1 |
COC1(C(=O)N[C@@H]2CCN(C(=O)c3ccn4ccnc4c3)C2)CCOCC1 | CP002335254470 | -20.96 | O=C(N[C@@H]1CCN(C(=O)c2ccn3ccnc3c2)C1)C1CCOCC1 |
CC(C)C(O)C1(CNC2CCC(C3CCNCC3)CC2)CC1 | CP002187737525 | -41.5 | C1CC(C2CCC(NCC3CC3)CC2)CCN1 |
COCC1(CNC2CCC(C3CCNCC3)CC2)CC1 | CP001487619608 | -40.44 | C1CC(C2CCC(NCC3CC3)CC2)CCN1 |
CCc1cccc(OCC(=O)N2CCCC[C@@H]2CNC(=O)C[C@@H]2CC=CCC2)c1 | CP000217362025 | -30.09 | O=C(C[C@@H]1CC=CCC1)NC[C@H]1CCCCN1C(=O)COc1ccccc1 |
CC1CCN(C(=O)CCC2CCC2)CCN1C(=O)c1ocnc1C(F)F | CP002509007558 | -21.35 | O=C(CCC1CCC1)N1CCCN(C(=O)c2cnco2)CC1 |
COC1CC(CCC(=O)N2CCN(C(=O)c3ocnc3C)CCC2C)C1 | CP002509003734 | -21.05 | O=C(CCC1CCC1)N1CCCN(C(=O)c2cnco2)CC1 |
Cc1ncc(C(=O)N2CC(C)CN(C(=O)C(C)CC3CCC3)C(C)C2)o1 | CP002514103377 | null | O=C(CCC1CCC1)N1CCCN(C(=O)c2cnco2)CC1 |
CCc1nc(C(=O)N[C@@H](C)CNC(=O)COc2ccc3c(c2)CCC3)c[nH]1 | CP002191020800 | -26.54 | O=C(COc1ccc2c(c1)CCC2)NCCNC(=O)c1c[nH]cn1 |
Cc1cc(C(=O)N2CC(CN(C)C(=O)C3(C4(O)CCN(C)CC4)CC3)C2)on1 | CP000716032259 | -46.89 | O=C(c1ccno1)N1CC(CNC(=O)C2(C3CCNCC3)CC2)C1 |
CC(CC(=O)NCC1(O)CN(Cc2nc(C3CCC3)no2)C1)C(F)(F)F | CP002341960473 | -26.78 | C1CC(c2noc(CN3CCC3)n2)C1 |
CCCCC(=O)NCC1CN(Cc2nc(C3CCC3)no2)C1 | CP003476772710 | -22.24 | C1CC(c2noc(CN3CCC3)n2)C1 |
CCC(C)(CC)C(=O)NC(C)C1CN(Cc2nc(C3CCC3)no2)C1 | CP002419570652 | -21.37 | C1CC(c2noc(CN3CCC3)n2)C1 |
CCOC(C)C(=O)NCC1(O)CN(Cc2nc(C3CCC3)no2)C1 | CP003132485997 | -18.28 | C1CC(c2noc(CN3CCC3)n2)C1 |
C=CCC1(NC(=O)C2CC(C)OC2C)CCN(C(=O)[C@H]2CCCO2)CC1 | CP002594004059 | -19.78 | O=C(NC1CCN(C(=O)[C@H]2CCCO2)CC1)C1CCOC1 |
CCCC1CCCN1C(=O)CC1(n2cnnn2)CCOCC1 | CP001673536365 | -22.02 | O=C(CC1(n2cnnn2)CCOCC1)N1CCCC1 |
CC1CN(C(=O)CC2(n3cnnn3)CCOCC2)CC1O | CP002294130466 | -17.14 | O=C(CC1(n2cnnn2)CCOCC1)N1CCCC1 |
CC1(C)CN(C(=O)CC2(n3cnnn3)CCOCC2)CC1CC(=O)O | CP001217078421 | -6.5 | O=C(CC1(n2cnnn2)CCOCC1)N1CCCC1 |
Cc1cc(C(=O)NC2CCN(C(=O)C3(C)CCCS3(=O)=O)CC2)sn1 | CP003268518317 | null | O=C(NC1CCN(C(=O)C2CCCS2(=O)=O)CC1)c1ccns1 |
CO[C@@H](C(=O)N[C@@H](C)C1CN(C(=O)c2cc3n(n2)CCC3)C1)c1ccccc1 | CP000817722285 | -30.26 | O=C(Cc1ccccc1)NCC1CN(C(=O)c2cc3n(n2)CCC3)C1 |
CC(C)(C(=O)NCC1CN(C(=O)c2cc3n(n2)CCC3)C1)c1ccc(O)cc1 | CP001105998683 | -28.61 | O=C(Cc1ccccc1)NCC1CN(C(=O)c2cc3n(n2)CCC3)C1 |
Cc1cccc(C(O)C(=O)N[C@H](C)C2CN(C(=O)c3cc4n(n3)CCC4)C2)c1 | CP000793372836 | -24.83 | O=C(Cc1ccccc1)NCC1CN(C(=O)c2cc3n(n2)CCC3)C1 |
CC1C(NC(=O)C2CCn3ccnc3C2)CCCN1Cc1c(F)cccc1F | CP000553375780 | -54.44 | O=C(NC1CCCN(Cc2ccccc2)C1)C1CCn2ccnc2C1 |
CC1CCN(Cc2ccccc2F)CC1NC(=O)C1CCn2ccnc2C1 | CP001582712077 | -41.9 | O=C(NC1CCCN(Cc2ccccc2)C1)C1CCn2ccnc2C1 |
CC(C)c1ccccc1CN1CC(NC(=O)C2CCn3ccnc3C2)CCC1C | CP000130175353 | null | O=C(NC1CCCN(Cc2ccccc2)C1)C1CCn2ccnc2C1 |
CC1(C)CC2(CC2C(=O)NC2(CO)CN(C(=O)c3ccc(C(N)=O)o3)C2)C1 | CP001766650398 | -24.21 | O=C(NC1CN(C(=O)c2ccco2)C1)C1CC12CCC2 |
O=C(NC12CCCCCC1N(C(=O)C=C1CCC1)CC2)c1ccn2nccc2n1 | CP000152633038 | null | O=C(NC12CCCCCC1N(C(=O)C=C1CCC1)CC2)c1ccn2nccc2n1 |
CCN(CC)CCC(=O)NC(CNc1ncnc2c1ncn2CC)C1CC1 | CP001432603550 | -29.57 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
CCOC(C)C(=O)NC(CNc1nc(Cl)nc2c1ncn2C)C1CC1 | CP002397629150 | -29.21 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
CCCS(=O)(=O)CC(=O)NC(CNc1ncnc2c1ncn2CC)C1CC1 | CP001432464316 | -26.54 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
CC(CF)C(=O)NC(CNc1nc(Cl)nc2[nH]c(C(C)(C)O)nc12)C1CC1 | CP001432684253 | -26.47 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
CCn1cnc2c(NCC(C)(NC(=O)[C@H](C)O)C3CC3)nc(Cl)nc21 | CP002392699193 | -26.44 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
CCC(=O)N(C)C(CNc1nc(Cl)nc2c1ncn2C)C1CC1 | CP002907626514 | -26.15 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
CCCCCC(=O)NC(CNc1nc(Cl)nc2c1ncn2C)C1CC1 | CP002397626891 | -25.99 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
CCn1cnc2c(NCC(C)(NC(=O)COC)C3CC3)ncnc21 | CP002384413006 | -25.03 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
Cn1cnc2c(NCC(NC(=O)CO)C3CC3)nc(Cl)nc21 | CP003471238432 | -25.01 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
CSC(C)C(=O)NC(C)(CNc1nc(Cl)nc2c1ncn2C)C1CC1 | CP002392621376 | -23.92 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
CN(C)C(C)(C)C(=O)NC(CNc1ncnc2[nH]c(C(F)(F)F)nc12)C1CC1 | CP000466604344 | -22.99 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
NC(=O)C(=O)NC(CNc1ncnc2[nH]c(C(F)(F)F)nc12)C1CC1 | CP002397661115 | -22.35 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
CC(CNc1ncnc2[nH]c(C(F)(F)F)nc12)(NC(=O)C(N)=O)C1CC1 | CP002053662200 | -17.46 | c1nc(NCCC2CC2)c2nc[nH]c2n1 |
COc1ccccc1CC(=O)N1CC(C)C(CNC(=O)C23CCCN2CCC3)C1 | CP000263546352 | -26.5 | O=C(Cc1ccccc1)N1CCC(CNC(=O)C23CCCN2CCC3)C1 |
CC(O)(CNC(=O)c1noc(-c2cccc(F)c2)n1)C1CC2C=CC1C2 | CP001053963051 | -28.1 | O=C(NCCC1CC2C=CC1C2)c1noc(-c2ccccc2)n1 |
C=C(F)C1(CC(=O)NC(C)CC2CCN(c3nccnc3F)CC2)CCC1 | CP001459473965 | -21.66 | O=C(CC1CCC1)NCCC1CCN(c2cnccn2)CC1 |
COc1ccc(C(CNC(=O)C(=O)N2CCOCC(C3CC3)C2)N(C)C)cc1 | CP000476036845 | -38.62 | O=C(NCCc1ccccc1)C(=O)N1CCOCC(C2CC2)C1 |
O=C(NCCc1ccccc1Cl)C(=O)N1CCOCC(C2CC2)C1 | CP002370681335 | -28.08 | O=C(NCCc1ccccc1)C(=O)N1CCOCC(C2CC2)C1 |
O=C(NCCc1ccccc1F)C(=O)N1CCOCC(C2CC2)C1 | CP002370615029 | -25.53 | O=C(NCCc1ccccc1)C(=O)N1CCOCC(C2CC2)C1 |
Cc1cccc(OCCC(=O)NC[C@H]2C[C@H](NC(=O)CCc3c[nH]nn3)C2)c1 | CP001081931488 | -26.96 | O=C(CCOc1ccccc1)NC[C@H]1C[C@H](NC(=O)CCc2c[nH]nn2)C1 |
Cc1nn(C)c(C)c1CC(=O)NC1CCN(C(=O)C2CCCCS2(=O)=O)C1 | CP002312560286 | -22.33 | O=C(Cc1cn[nH]c1)NC1CCN(C(=O)C2CCCCS2(=O)=O)C1 |
CC1OCCC1C(=O)N1CCC[C@]1(C)CNC(=O)c1cc2c([nH]1)CCCC2 | CP001765338424 | -19.94 | O=C(NCC1CCCN1C(=O)C1CCOC1)c1cc2c([nH]1)CCCC2 |
Cc1ccc(C(=O)N2CC(CO)C3(C2)CN(C(=O)C2CCN(C)CC2)C3)nn1 | CP000784554703 | -38.48 | O=C(c1cccnn1)N1CCC2(C1)CN(C(=O)C1CCNCC1)C2 |
COc1ccc(C=CC(=O)NC2CCN(C(=O)C=Cc3ncc[nH]3)CC2O)cc1 | CP000041584032 | -47.78 | O=C(C=Cc1ccccc1)NC1CCN(C(=O)C=Cc2ncc[nH]2)CC1 |
CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)N1CCN2CC3(CC3)C[C@H]2C1 | CP000525676644 | -36.43 | O=C(NC[C@@H]1CCCN1)N1CCN2CC3(CC3)C[C@H]2C1 |
CCOc1cccc(CCC(=O)Nc2ccc3[nH]c(C)nc3c2)c1 | CP001321548740 | -52.75 | O=C(CCc1ccccc1)Nc1ccc2[nH]cnc2c1 |
COc1cccc(CC(N)C(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)c1 | CP000404517936 | -43.91 | O=C(CCc1ccccc1)Nc1ccc2[nH]cnc2c1 |
Cc1nc2cc(NC(=O)CCc3ccc(C(C)C)cc3)ccc2n1C(CO)CO | CP000024642917 | -36.71 | O=C(CCc1ccccc1)Nc1ccc2[nH]cnc2c1 |
COc1ccc(C(C)CC(=O)Nc2ccc3c(c2)nc(C)n3C(CO)CO)cc1 | CP000024642822 | -30.91 | O=C(CCc1ccccc1)Nc1ccc2[nH]cnc2c1 |
Cc1nc2cc(NC(=O)CC(C)(C(=O)O)c3ccc(Cl)cc3)ccc2n1C | CP001182463425 | -14.03 | O=C(CCc1ccccc1)Nc1ccc2[nH]cnc2c1 |
CN(CCN(C)c1ncnc2sccc12)C(=O)C1CCCN1c1ncccn1 | CP000463831661 | -20.09 | O=C(NCCNc1ncnc2sccc12)C1CCCN1c1ncccn1 |
O=C(NCc1cc(-c2ccccc2F)on1)C1Cc2ccccc2O1 | CP001229818254 | -31.4 | O=C(NCc1cc(-c2ccccc2)on1)C1Cc2ccccc2O1 |
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