clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
C=CC(C)(C)C(=O)NCC1C2CN(C(=O)c3sc(NCC)nc3C)CC12 | CP002676884441 | -23.53 | O=C(c1cncs1)N1CC2CC2C1 |
CSC=CC(=O)NCC1C2CN(C(=O)c3sc(C(C)(C)C)nc3C)CC12 | CP002677593992 | -23.52 | O=C(c1cncs1)N1CC2CC2C1 |
CCC=CC=CC(=O)NCC1C2CN(C(=O)c3cnc(C(F)(F)F)s3)CC12 | CP001995342906 | -23.26 | O=C(c1cncs1)N1CC2CC2C1 |
CC(C)CCOCC(=O)NCC1C2CN(C(=O)c3cncs3)CC12 | CP003417748175 | -22.92 | O=C(c1cncs1)N1CC2CC2C1 |
CCc1nc(N)sc1C(=O)N1CC2C(CNC(=O)C(C)(C)C(F)F)C2C1 | CP002676962145 | -22.79 | O=C(c1cncs1)N1CC2CC2C1 |
CCCCSCC(=O)NCC1C2CN(C(=O)c3cnc(COC)s3)CC12 | CP002677139174 | -22.57 | O=C(c1cncs1)N1CC2CC2C1 |
CC(O)CCCC(=O)NCC1C2CN(C(=O)c3cnc(C(C)C)s3)CC12 | CP002677571176 | -22.01 | O=C(c1cncs1)N1CC2CC2C1 |
CCOC(C(=O)NCC1C2CN(C(=O)c3cnc(C(C)C)s3)CC12)C(C)C | CP001993855961 | -21.94 | O=C(c1cncs1)N1CC2CC2C1 |
COc1nc(Cl)c(C(=O)N2CC3C(CNC(=O)C(C)(C)C(C)C)C3C2)s1 | CP002676773299 | -21.52 | O=C(c1cncs1)N1CC2CC2C1 |
CCC(F)C(=O)NCC1C2CN(C(=O)c3sc(C(C)C)nc3C)CC12 | CP003059548298 | -21.44 | O=C(c1cncs1)N1CC2CC2C1 |
CCC(C)C(OC)C(=O)NCC1C2CN(C(=O)c3cnc(C(C)C)s3)CC12 | CP001993962231 | -20.97 | O=C(c1cncs1)N1CC2CC2C1 |
CCNc1nc(C)c(C(=O)N2CC3C(CNC(=O)CC(O)CC)C3C2)s1 | CP002677220533 | -20.93 | O=C(c1cncs1)N1CC2CC2C1 |
Cc1nc(CO)sc1C(=O)N1CC2C(CNC(=O)CCF)C2C1 | CP003496156913 | -20.74 | O=C(c1cncs1)N1CC2CC2C1 |
COCCCCC(=O)NCC1C2CN(C(=O)c3cnc(CC(C)C)s3)CC12 | CP001993292165 | -20.7 | O=C(c1cncs1)N1CC2CC2C1 |
CC(O)CCCC(=O)NCC1C2CN(C(=O)c3cncs3)CC12 | CP003496159414 | -20.69 | O=C(c1cncs1)N1CC2CC2C1 |
CC(C)NC(=O)C(=O)NCC1C2CN(C(=O)c3scnc3C(C)(C)C)CC12 | CP001995261795 | -20.61 | O=C(c1cncs1)N1CC2CC2C1 |
C=CCC(C)(C)C(=O)NCC1C2CN(C(=O)c3cnc(C)s3)CC12 | CP003417607597 | -20.51 | O=C(c1cncs1)N1CC2CC2C1 |
CC(C)c1ncc(C(=O)N2CC3C(CNC(=O)CCF)C3C2)s1 | CP003496156352 | -20.44 | O=C(c1cncs1)N1CC2CC2C1 |
CCCCC(C(=O)NCC1C2CN(C(=O)c3scnc3Cl)CC12)C(C)C | CP002676593763 | -20.38 | O=C(c1cncs1)N1CC2CC2C1 |
CCCC(CC(C)C)C(=O)NCC1C2CN(C(=O)c3cnc(C)s3)CC12 | CP002676599225 | -20.17 | O=C(c1cncs1)N1CC2CC2C1 |
CC(NC(N)=O)C(=O)NCC1C2CN(C(=O)c3cncs3)CC12 | CP003496144329 | -20.14 | O=C(c1cncs1)N1CC2CC2C1 |
Cc1nc(C)c(C(=O)N2CC3C(CNC(=O)CC(C)(C)C(F)F)C3C2)s1 | CP002677527149 | -20.12 | O=C(c1cncs1)N1CC2CC2C1 |
CCC(CC)CC(=O)NCC1C2CN(C(=O)c3cncs3)CC12 | CP003496036147 | -20 | O=C(c1cncs1)N1CC2CC2C1 |
CC(=O)NCCCCCC(=O)NCC1C2CN(C(=O)c3cncs3)CC12 | CP002676540499 | -19.98 | O=C(c1cncs1)N1CC2CC2C1 |
CCCCOCC(=O)NCC1C2CN(C(=O)c3cnc(C#N)s3)CC12 | CP003059293267 | -19.94 | O=C(c1cncs1)N1CC2CC2C1 |
CCOCC(=O)NCC1C2CN(C(=O)c3sc(C(C)(C)C)nc3C)CC12 | CP002676289607 | -19.9 | O=C(c1cncs1)N1CC2CC2C1 |
CC=C(CC)C(=O)NCC1C2CN(C(=O)c3sc(COC)nc3C)CC12 | CP002677395507 | -19.88 | O=C(c1cncs1)N1CC2CC2C1 |
CC(=O)c1ncc(C(=O)N2CC3C(CNC(=O)C(CO)C(C)C)C3C2)s1 | CP002677129624 | -19.75 | O=C(c1cncs1)N1CC2CC2C1 |
COCc1ncsc1C(=O)N1CC2C(CNC(=O)C(F)C(C)(C)O)C2C1 | CP002677441187 | -19.11 | O=C(c1cncs1)N1CC2CC2C1 |
CCc1ncc(C(=O)N2CC3C(CNC(=O)CCC(C)OC)C3C2)s1 | CP003059329279 | -18.78 | O=C(c1cncs1)N1CC2CC2C1 |
CCC(CC)C(=O)NCC1C2CN(C(=O)c3scnc3Cl)CC12 | CP003495992194 | -18.51 | O=C(c1cncs1)N1CC2CC2C1 |
Cc1ncsc1C(=O)N1CC2C(CNC(=O)CCC(C)C)C2C1 | CP003495983909 | -18.06 | O=C(c1cncs1)N1CC2CC2C1 |
CC(C)SCC(=O)NCC1C2CN(C(=O)c3scnc3Cl)CC12 | CP003495991623 | -17.94 | O=C(c1cncs1)N1CC2CC2C1 |
Cc1ncc(C(=O)N2CC3C(CNC(=O)C(C)CCO)C3C2)s1 | CP003496170243 | -17.05 | O=C(c1cncs1)N1CC2CC2C1 |
Cc1ncsc1C(=O)N1CC2C(CNC(=O)CC(C)(C)C(F)F)C2C1 | CP003059926934 | -16.38 | O=C(c1cncs1)N1CC2CC2C1 |
COCC(=O)NCC1C2CN(C(=O)c3cncs3)CC12 | CP001494776254 | -15.1 | O=C(c1cncs1)N1CC2CC2C1 |
O=C(COCCO)NCC1C2CN(C(=O)c3scnc3Cl)CC12 | CP003496131180 | -14.07 | O=C(c1cncs1)N1CC2CC2C1 |
CC1Cc2cc(C(=O)NCC3CCCN3C(=O)Cc3ccnc(F)c3)ccc2O1 | CP000345451649 | -30.97 | O=C(NCC1CCCN1C(=O)Cc1ccncc1)c1ccc2c(c1)CCO2 |
Cn1c(=O)c(CNC(=O)c2ccc(Cl)c3cccnc23)cc2ccccc21 | CP000530318305 | -33 | O=C(NCc1cc2ccccc2[nH]c1=O)c1cccc2cccnc12 |
CCOc1cc(C(=O)NCC[C@H]2CCCN2C(=O)c2ccc[nH]2)on1 | CP003165926675 | -27.33 | O=C(NCC[C@H]1CCCN1C(=O)c1ccc[nH]1)c1ccno1 |
CCOc1cc(C(=O)NCC[C@H]2CCCN2C(=O)c2cccn2CC)on1 | CP001941980197 | -23.95 | O=C(NCC[C@H]1CCCN1C(=O)c1ccc[nH]1)c1ccno1 |
CC(Cn1cc(-c2cccs2)nn1)NC(=O)c1cnn(C)c1-c1ccccc1 | CP001116198540 | -27.89 | O=C(NCCn1cc(-c2cccs2)nn1)c1cn[nH]c1-c1ccccc1 |
O=C(Cn1cccc1)NC1CCN(C(=O)c2cscc2Cl)C1 | CP003487070947 | -26.89 | O=C(Cn1cccc1)NC1CCN(C(=O)c2ccsc2)C1 |
CCc1cscc1C(=O)N1CC(NC(=O)C(C)n2cccc2)CC1C | CP003070373797 | -24.13 | O=C(Cn1cccc1)NC1CCN(C(=O)c2ccsc2)C1 |
Cc1cc(C(=O)N2CCC(NC(=O)Cn3c(C)ccc3C)C2)cs1 | CP003457558700 | -23.42 | O=C(Cn1cccc1)NC1CCN(C(=O)c2ccsc2)C1 |
CC(CCNC(=O)c1ccc2ocnc2c1)NC(=O)C1=CCCCO1 | CP003204946646 | -23.23 | O=C(NCCCNC(=O)c1ccc2ocnc2c1)C1=CCCCO1 |
CC1CCC(C(=O)NC2(CNC(=O)c3cncn3-c3ccccc3)CC2)C1 | CP002201761554 | -28.31 | O=C(NCC1(NC(=O)C2CCCC2)CC1)c1cncn1-c1ccccc1 |
CC1CN(C(=O)C23CCC(CC2)C3)CC1CNC(=O)CCOc1cccnc1 | CP000905978427 | -24.48 | O=C(CCOc1cccnc1)NCC1CCN(C(=O)C23CCC(CC2)C3)C1 |
CC1(C)OCc2c(C(=O)N3CCC(NC(=O)c4cc5cnccc5[nH]4)C3)n[nH]c21 | CP000366323696 | -30.59 | O=C(NC1CCN(C(=O)c2n[nH]c3c2COC3)C1)c1cc2cnccc2[nH]1 |
CC1=NC(C(=O)NCC2(NC(=O)c3cc(-c4ccco4)on3)CCC2)CS1 | CP002012304194 | -26.08 | O=C(NC1(CNC(=O)C2CSC=N2)CCC1)c1cc(-c2ccco2)on1 |
CCC(C(=O)NCC1CC(C)N(C(=O)c2cc(C)sn2)C1)C1CCOCC1 | CP001829040381 | -27.69 | O=C(CC1CCOCC1)NCC1CCN(C(=O)c2ccsn2)C1 |
Cc1cc(C(=O)N2CC(CNC(=O)C(C)(C)C3CCOCC3)CC2C)ns1 | CP001829040110 | -26.64 | O=C(CC1CCOCC1)NCC1CCN(C(=O)c2ccsn2)C1 |
CCOC(C(=O)NC(C)C1CCN(C(=O)c2ccsn2)C1)C1CCOCC1 | CP001806736369 | -25.56 | O=C(CC1CCOCC1)NCC1CCN(C(=O)c2ccsn2)C1 |
CN(C[C@H]1CCCN1C(=O)C=Cc1ccncn1)C(=O)[C@H]1CC1(F)F | CP003038229265 | -28.87 | O=C(NC[C@H]1CCCN1C(=O)C=Cc1ccncn1)C1CC1 |
O=C(CC1(O)CCC1)N1CC2(C1)CN(C(=O)c1cnn3cccnc13)C2 | CP002656053298 | -22.63 | O=C(CC1CCC1)N1CC2(C1)CN(C(=O)c1cnn3cccnc13)C2 |
O=C(NC1CC2CCC(C1)N2C(=O)CC1CC2CCC1C2)C1=CCSC1 | CP002967525413 | null | O=C(NC1CC2CCC(C1)N2C(=O)CC1CC2CCC1C2)C1=CCSC1 |
O=C(c1nccc2occc12)N1CCN(CCN2CCCS2(=O)=O)CC1 | CP001733883969 | -23.64 | O=C(c1nccc2occc12)N1CCN(CCN2CCCS2(=O)=O)CC1 |
Cc1cc(CC(=O)N2CC3CC2CN(C(=O)CCc2cnn(C)c2C)C3)on1 | CP000588704775 | -25.86 | O=C(CCc1cn[nH]c1)N1CC2CC(C1)N(C(=O)Cc1ccno1)C2 |
CCN(Cc1nnnn1C(C)C)CC1CCN(C(=O)C2CCN(C)CC2)CC1 | CP000551053891 | -39.84 | O=C(C1CCNCC1)N1CCC(CNCc2nnn[nH]2)CC1 |
Cc1ccc(CC(=O)N2CCCC(N(C)C(=O)C=C(C3CC3)C3CC3)C2)s1 | CP002062801334 | -27.55 | O=C(C=C(C1CC1)C1CC1)NC1CCCN(C(=O)Cc2cccs2)C1 |
Cc1cc(CC(=O)NC2CN(C(=O)CC(C(F)F)n3ccnc3)C2)n[nH]1 | CP003003559942 | -39.58 | O=C(Cc1cc[nH]n1)NC1CN(C(=O)CCn2ccnc2)C1 |
CCn1ccc(CC(=O)N(C)C2CN(C(=O)CCn3ccnc3)C2)n1 | CP003230949843 | -34.51 | O=C(Cc1cc[nH]n1)NC1CN(C(=O)CCn2ccnc2)C1 |
CC1(NC(=O)c2cn3cccnc3n2)CCN(Cc2ccc(Cl)s2)C1 | CP002416794236 | -48.87 | O=C(NC1CCN(Cc2cccs2)C1)c1cn2cccnc2n1 |
COC(=O)c1ccc(C(=O)N[C@H]2CCN(C(=O)C=C3CCCCC3)C2)s1 | CP002964244720 | -29.39 | O=C(N[C@H]1CCN(C(=O)C=C2CCCCC2)C1)c1cccs1 |
C[C@H]1CN(C(=O)C=C2CCCCC2)C[C@H]1NC(=O)c1cc(Cl)cs1 | CP003322671578 | -25.69 | O=C(N[C@H]1CCN(C(=O)C=C2CCCCC2)C1)c1cccs1 |
CCc1nnc(C(=O)N2CCC(C3CCCCN3C(=O)CC3CCCC3)C2)[nH]1 | CP000860133507 | -27.49 | O=C(c1nnc[nH]1)N1CCC(C2CCCCN2C(=O)CC2CCCC2)C1 |
CN(C)Cc1c[nH]c(C(=O)NCC2CCN(C(=O)C3CCCC3)CC2)c1 | CP002732366552 | -50.46 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
Cc1cc(C)c(C(=O)N(C)CC2CCN(C(=O)C3(F)CCCC3)CC2)[nH]1 | CP002949406438 | -28.23 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
COC(=O)c1ccc(C(=O)NCC2CCN(C(=O)C3CCCC3)CC2C)n1C | CP000641928107 | -28.19 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1cc(Cl)c[nH]1 | CP003359689107 | -27.65 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
N#Cc1c[nH]c(C(=O)NCC2CCN(C(=O)C3CCCC3)CC2)c1 | CP003150752371 | -27.47 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCCc1ccc(C(=O)NC(C)C2(O)CCN(C(=O)C3CCC(C)C3)CC2)[nH]1 | CP000747895814 | -26.77 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
COC(=O)C1CCC(C(=O)N2CCC(CN(C)C(=O)c3cccn3C)CC2)C1 | CP000920648482 | -26.73 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
N#Cc1c[nH]c(C(=O)NCC2(F)CCN(C(=O)C3CCCC3O)CC2)c1 | CP002599623203 | -26.55 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCCn1cccc1C(=O)NCC1(C)CCN(C(=O)C2(OC)CCCC2)CC1 | CP000704119511 | -26.39 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCn1cc(Cl)cc1C(=O)NCC1(C)CCN(C(=O)C2CCCC2C)CC1 | CP001799315017 | -26.09 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
NC(=O)c1ccc(C(=O)NCC2CCN(C(=O)C3CCC(F)C3)CC2)[nH]1 | CP002731744157 | -24.16 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCn1cccc1C(=O)NCC1(O)CCN(C(=O)C2(OC)CCCC2)CC1 | CP001882342779 | -23.73 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
Cn1cccc1C(=O)NCC1(C)CCN(C(=O)C2CCCC2(C)C)CC1 | CP002722634252 | -23.63 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCc1ccc(C(=O)NCC2(O)CCN(C(=O)C3(O)CCCC3)CC2)[nH]1 | CP002703811388 | -23.35 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
COC1(C(=O)N2CCC(O)(CNC(=O)c3cc(C)c(C)[nH]3)CC2)CCCC1 | CP001882343189 | -23.22 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
COCc1ccc(C(=O)NCC2(C)CCN(C(=O)C3CCC(F)C3)CC2)[nH]1 | CP001800360328 | -22.89 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCC1CCCC1C(=O)N1CCC(CNC(=O)c2cc(C#N)c[nH]2)C(C)C1 | CP001603203835 | -21.97 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
Cc1cc[nH]c1C(=O)NCC1CCN(C(=O)C2CCCC2(C)C)CC1C | CP002359575379 | -21.6 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCCC1CCCC1C(=O)N1CCC(CNC(=O)c2cc(C(N)=O)c[nH]2)CC1 | CP001011121304 | -20.59 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CC(=O)c1c[nH]c(C(=O)NCC2CCN(C(=O)C3CCCC3(C)C)CC2C)c1 | CP000642542942 | -20.32 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CN(CC1CCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1)C(=O)c1ccc[nH]1 | CP002120999864 | -19.97 | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCN(CC1CCN(C(=O)C2(CC)CCCC2)CC1)C(=O)c1cc(C#N)c[nH]1 | CP000811709571 | null | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCC1(C(=O)N2CCC(CN(C)C(=O)c3cc(C(N)=O)c[nH]3)CC2)CCCC1 | CP001136395462 | null | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCC1CCCC1(C)C(=O)N1CCC(O)(CNC(=O)c2cccn2C)CC1 | CP001882024248 | null | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CC1CCC(C)(C(=O)N2CCC(O)(CNC(=O)c3cc(Cl)c[nH]3)CC2)C1 | CP002703773471 | null | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CC1CCC(C)(C(=O)N2CCC([C@H](C)NC(=O)c3cccn3C)CC2)C1 | CP002752765655 | null | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CCC1(C(=O)N2CCC(CN(C)C(=O)c3[nH]ccc3C)CC2)CCCC1 | CP002949351840 | null | O=C(NCC1CCN(C(=O)C2CCCC2)CC1)c1ccc[nH]1 |
CC(Cc1cccc(F)c1)NCc1cn(Cc2ccc(F)cn2)nn1 | CP001575903413 | -30.79 | c1ccc(CCNCc2cn(Cc3ccccn3)nn2)cc1 |
CC(C)c1nnc(N2CCN(C(=O)[C@H]3CNC(=O)N3)CC2)o1 | CP003468066448 | -19.45 | O=C1NC[C@H](C(=O)N2CCN(c3nnco3)CC2)N1 |
CCn1cc(Cl)c(CN2CCC3(CCOC3)C2)n1 | CP000617999898 | -49.35 | c1cc(CN2CCC3(CCOC3)C2)n[nH]1 |
Cn1cc(Br)c(CN2CCC3(CCOC3)C2)n1 | CP000032711292 | -48.35 | c1cc(CN2CCC3(CCOC3)C2)n[nH]1 |
Cc1nc(CC(=O)NC[C@H]2CCCN(C(=O)C3=CCOCC3)C2)c(C)s1 | CP002772391532 | -24.19 | O=C(Cc1cscn1)NC[C@H]1CCCN(C(=O)C2=CCOCC2)C1 |
CC1(C#N)CN(C(=O)NCC2CC3CCC(C2)O3)CCO1 | CP002550210796 | null | O=C(NCC1CC2CCC(C1)O2)N1CCOCC1 |
CCOc1cccc(CC(=O)N2CC(N(C)C(=O)c3nccc4occc34)C2)n1 | CP000183343874 | -24.64 | O=C(NC1CN(C(=O)Cc2ccccn2)C1)c1nccc2occc12 |
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