clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
O=C(NCCC1CCCN(c2ccncn2)C1)c1ccns1 | CP003470169827 | -30.06 | O=C(NCCC1CCCN(c2ccncn2)C1)c1ccns1 |
CSc1nccc(N2CCCC(CCNC(=O)c3cc(C)ns3)C2)n1 | CP002392210298 | -29.14 | O=C(NCCC1CCCN(c2ccncn2)C1)c1ccns1 |
O=C([C@H]1C[C@@](F)(CO)C1)N1C2CCC1CN(c1cc(CC3CC3)ncn1)CC2 | CP000467453471 | -24.29 | O=C(C1CCC1)N1C2CCC1CN(c1cc(CC3CC3)ncn1)CC2 |
COc1ccc2c(c1)N(C(=O)NCC1CC(C)N(Cc3ccccc3)C1)CCO2 | CP000292836463 | -42 | O=C(NCC1CCN(Cc2ccccc2)C1)N1CCOc2ccccc21 |
Cc1ccc(SCC(=O)NCC2(Nc3ncnc4[nH]ccc34)CCC2)c(C)c1 | CP000472230745 | -37.08 | O=C(CSc1ccccc1)NCC1(Nc2ncnc3[nH]ccc23)CCC1 |
CC(C(=O)NCc1cccc2c1CCN(C(=O)Cn1nccn1)C2)C1CC1 | CP002008147331 | -26.95 | O=C(CC1CC1)NCc1cccc2c1CCN(C(=O)Cn1nccn1)C2 |
O=C(N[C@H]1CCCCN(C(=O)C2(O)CCCC2)C1)c1cncc2[nH]ccc12 | CP002152463726 | -25.03 | O=C(N[C@H]1CCCCN(C(=O)C2CCCC2)C1)c1cncc2[nH]ccc12 |
CCc1onc(C)c1CNC(=O)C(=O)NC1CCC2COCCC2C1 | CP001569439612 | -31.68 | O=C(NCc1cnoc1)C(=O)NC1CCC2COCCC2C1 |
Cn1ccnc1C1CCCN(C(=O)NCCC2OCCCC2(C)C)C1 | CP001563307937 | -27.71 | O=C(NCCC1CCCCO1)N1CCCC(c2ncc[nH]2)C1 |
COc1cnnc(C(=O)NC2(C)CCN(C(=O)C3CC(=O)C3)CC2)c1 | CP003292385123 | -24.05 | O=C1CC(C(=O)N2CCC(NC(=O)c3cccnn3)CC2)C1 |
CN(C(=O)c1cc2cn[nH]c2s1)C1CCN(C(=O)CN2CCOC2=O)CC1 | CP001974975137 | -23.06 | O=C(NC1CCN(C(=O)CN2CCOC2=O)CC1)c1cc2cn[nH]c2s1 |
O=C(CCN1CCCC1)N1CC(C2CCCN(C(=O)C3CC3)C2)C1 | CP003391442101 | -53.46 | O=C(CCN1CCCC1)N1CC(C2CCCN(C(=O)C3CC3)C2)C1 |
CCCC1(C(=O)N2CCCC(C3CN(C(=O)CCN4CCCC4)C3)C2)CC1 | CP002136227580 | -45.97 | O=C(CCN1CCCC1)N1CC(C2CCCN(C(=O)C3CC3)C2)C1 |
COC1(CC(=O)N2CCC(CCNc3nnnn3Cc3ccccc3)C2)CC1 | CP000471575113 | -29.89 | O=C(CC1CC1)N1CCC(CCNc2nnnn2Cc2ccccc2)C1 |
Cc1nc2c(C(=O)NCC3CN(C(=O)C=Cc4cc[nH]n4)CC3C)cccc2[nH]1 | CP000264357789 | -30.81 | O=C(NCC1CCN(C(=O)C=Cc2cc[nH]n2)C1)c1cccc2[nH]cnc12 |
CC(CC(=O)NCCOC1CCN(c2ncc3[nH]cnc3n2)C1)c1ccccc1 | CP000128625791 | -28.06 | O=C(CCc1ccccc1)NCCOC1CCN(c2ncc3[nH]cnc3n2)C1 |
CC(Cc1ccc(C#N)cc1)NC(=O)N1CCC2(CC1)CC(O)CCO2 | CP001504546221 | -32.61 | O=C(NCCc1ccccc1)N1CCC2(CCCCO2)CC1 |
Cc1ccc(CCNC(=O)N2CCC3(CC2)CC(O)CCO3)cc1C#N | CP001504512417 | -28.18 | O=C(NCCc1ccccc1)N1CCC2(CCCCO2)CC1 |
O=C(NCCc1ccccc1OC(F)(F)F)N1CCC2(CCCCO2)CC1 | CP001281976532 | -24.37 | O=C(NCCc1ccccc1)N1CCC2(CCCCO2)CC1 |
COC(c1ccccc1F)C(C)NC(=O)N1CCC2(CCCCO2)CC1 | CP001505994406 | -24.23 | O=C(NCCc1ccccc1)N1CCC2(CCCCO2)CC1 |
CCC(Cc1ccc(Cl)cc1)NC(=O)N1CCC2(CC1)CC(O)CCO2 | CP001505363882 | -23.88 | O=C(NCCc1ccccc1)N1CCC2(CCCCO2)CC1 |
COc1ccccc1C(C)(C)CNC(=O)N1CCC2(CC1)CC(O)CCO2 | CP000526106513 | -22.19 | O=C(NCCc1ccccc1)N1CCC2(CCCCO2)CC1 |
CCC(CC)C(=O)NCC12CC(CO1)N(C(=O)c1cc3ncccc3s1)C2 | CP002132561608 | -30.98 | O=C(c1cc2ncccc2s1)N1CC2CC1CO2 |
O=C(Cc1sc(O)nc1O)NCCN(C(=O)CCF)C1CC1 | CP003489398184 | -25.67 | O=C(Cc1cncs1)NCCNC1CC1 |
CC(C)=CCN(CCNC(=O)Cc1sc(C)nc1C)C1CC1 | CP003476486221 | -24.02 | O=C(Cc1cncs1)NCCNC1CC1 |
C=C(Cl)CCC(=O)N(CCNC(=O)Cc1sc(C)nc1C)C1CC1 | CP003466558191 | -23.44 | O=C(Cc1cncs1)NCCNC1CC1 |
CC[S+]([O-])CC(=O)N(CCNC(=O)Cc1sc(C)nc1C)C1CC1 | CP003466558141 | -23.19 | O=C(Cc1cncs1)NCCNC1CC1 |
C=C(C)CN(CCNC(=O)Cc1sc(C)nc1C)C1CC1 | CP002559574711 | -21.43 | O=C(Cc1cncs1)NCCNC1CC1 |
Cc1nc(C)c(CC(=O)NCCN(C(=O)[C@H](C)O)C2CC2)s1 | CP003489312441 | -21.34 | O=C(Cc1cncs1)NCCNC1CC1 |
CCCC=CC(O)C(=O)N(CCNC(=O)Cc1sc(C)nc1C)C1CC1 | CP002888974194 | -21.15 | O=C(Cc1cncs1)NCCNC1CC1 |
Cc1ncc(CC(=O)NCCN(C(=O)COC(C)(C)C)C2CC2)s1 | CP003466830142 | -21.1 | O=C(Cc1cncs1)NCCNC1CC1 |
Cc1ncc(CC(=O)NCCN(C(=O)CCCCCO)C2CC2)s1 | CP003466830410 | -21.09 | O=C(Cc1cncs1)NCCNC1CC1 |
CC(=O)N(C)CC(=O)N(CCNC(=O)Cc1cnc(C)s1)C1CC1 | CP003466830100 | -20.96 | O=C(Cc1cncs1)NCCNC1CC1 |
Cc1ncc(CC(=O)NCCN(C(=O)C(F)C(F)(F)F)C2CC2)s1 | CP003466830270 | -20.69 | O=C(Cc1cncs1)NCCNC1CC1 |
CCC(CC)C(=O)N(CCNC(=O)Cc1sc(C)nc1C)C1CC1 | CP003466558047 | -20.44 | O=C(Cc1cncs1)NCCNC1CC1 |
CC=CC(O)C(=O)N(CCNC(=O)Cc1sc(C)nc1C)C1CC1 | CP003466558189 | -19.81 | O=C(Cc1cncs1)NCCNC1CC1 |
CO[C@H](C)C(=O)N(CCNC(=O)Cc1cnc(C)s1)C1CC1 | CP003489386472 | -18.77 | O=C(Cc1cncs1)NCCNC1CC1 |
Cc1nc(C)c(CC(=O)NCCN(C(=O)CCC(C)C)C2CC2)s1 | CP003466558039 | -18.66 | O=C(Cc1cncs1)NCCNC1CC1 |
COCc1nc(C)cc(NCC2CCCN(C(=O)c3cnn(CC4CC4)c3)C2)n1 | CP000298170267 | -26.06 | O=C(c1cnn(CC2CC2)c1)N1CCCC(CNc2ccncn2)C1 |
Cc1cc(NCC2CCCN(C(=O)c3cnn(CC4CC4)c3)C2)nc(CO)n1 | CP000501464079 | -25.79 | O=C(c1cnn(CC2CC2)c1)N1CCCC(CNc2ccncn2)C1 |
CCc1cc(C(=O)N2CCCC(N3CCN(C(=O)C=CCF)CC3=O)C2)[nH]n1 | CP000625907772 | -30.86 | O=C(c1ccn[nH]1)N1CCCC(N2CCNCC2=O)C1 |
CSC=CC(=O)N1CCN(C2CCCN(C(=O)c3cc(C)n[nH]3)C2)C(=O)C1 | CP001587148277 | -30 | O=C(c1ccn[nH]1)N1CCCC(N2CCNCC2=O)C1 |
CCOCCN1CCN(C2CCCN(C(=O)c3cc(C)n[nH]3)C2)C(=O)C1 | CP001731359931 | -28.71 | O=C(c1ccn[nH]1)N1CCCC(N2CCNCC2=O)C1 |
C=CCC(=O)N1CCN(C2CCCN(C(=O)c3cc(O)nn3C)C2)C(=O)C1 | CP001587190507 | -26.65 | O=C(c1ccn[nH]1)N1CCCC(N2CCNCC2=O)C1 |
Cn1ncc(Cl)c1C(=O)N1CCCC(N2CCN(C(=O)C(N)=O)CC2=O)C1 | CP001587161759 | -24.15 | O=C(c1ccn[nH]1)N1CCCC(N2CCNCC2=O)C1 |
C=CCNC(=O)CN1CCN(C2CCCN(C(=O)c3ccnn3C)C2)C(=O)C1 | CP000492617746 | -23.62 | O=C(c1ccn[nH]1)N1CCCC(N2CCNCC2=O)C1 |
Cc1n[nH]c(C(=O)N2CCCC(N3CCN(CCOC(C)C)CC3=O)C2)c1O | CP000492621093 | -22.36 | O=C(c1ccn[nH]1)N1CCCC(N2CCNCC2=O)C1 |
C=CC(O)C(=O)N1CCN(C2CCCN(C(=O)c3cc(O)nn3C)C2)C(=O)C1 | CP000625987475 | -21.49 | O=C(c1ccn[nH]1)N1CCCC(N2CCNCC2=O)C1 |
Cc1cc(C(=O)N2CCCC(N3CCN(C(=O)C(C)CF)CC3=O)C2)n(C)n1 | CP000625910101 | -21.11 | O=C(c1ccn[nH]1)N1CCCC(N2CCNCC2=O)C1 |
CC(O)C(=O)N1CCN(C2CCCN(C(=O)c3ccnn3C(C)C)C2)C(=O)C1 | CP000625938280 | -20.17 | O=C(c1ccn[nH]1)N1CCCC(N2CCNCC2=O)C1 |
Cn1nccc1CC(=O)N1CCOCC2(COCCN2C(=O)c2ccco2)C1 | CP001251074411 | -20.48 | O=C(Cc1ccn[nH]1)N1CCOCC2(COCCN2C(=O)c2ccco2)C1 |
CC1CCN(CC(=O)N2CCC(CNc3nccnc3F)C(C)C2)CC1 | CP001926958208 | -47.14 | O=C(CN1CCCCC1)N1CCC(CNc2cnccn2)CC1 |
CC(C)(C(=O)N1CCC(O)(CNc2cncc(Cl)n2)CC1)N1CCCCC1 | CP001440820932 | null | O=C(CN1CCCCC1)N1CCC(CNc2cnccn2)CC1 |
CCCc1[nH]ccc1C(=O)N1CC(C)(NC(=O)c2[nH]nc3c2CC(C)CC3)C1 | CP000922815076 | -29.42 | O=C(NC1CN(C(=O)c2cc[nH]c2)C1)c1[nH]nc2c1CCCC2 |
O=C(NC1CC2(CCN(C(=O)C3=CCCC3)C2)C1)[C@@H]1CCOC1 | CP003512593469 | -19.19 | O=C(NC1CC2(CCN(C(=O)C3=CCCC3)C2)C1)[C@@H]1CCOC1 |
Cc1noc(C(=O)N2CCC[C@@H]2CCNC(=O)c2cn[nH]c2-c2ccn(C)n2)n1 | CP000229090897 | -22.03 | O=C(NCC[C@H]1CCCN1C(=O)c1ncno1)c1cn[nH]c1-c1cc[nH]n1 |
CC1CC(C(=O)N2CCCC(C)(CNC(=O)Cn3cnc(C(N)=O)n3)C2)CO1 | CP000705266180 | -19.47 | O=C(Cn1cncn1)NCC1CCCN(C(=O)C2CCOC2)C1 |
CCC(C(=O)N(C)CC1CCCN(C(=O)C2COC(C)C2)C1)n1cncn1 | CP002241872369 | -18.97 | O=C(Cn1cncn1)NCC1CCCN(C(=O)C2CCOC2)C1 |
O=C(NC1CCCN(C(=O)c2cc3ccccc3o2)CC1)c1cn[nH]c(=O)c1 | CP001108822982 | -25.46 | O=C(NC1CCCN(C(=O)c2cc3ccccc3o2)CC1)c1cn[nH]c(=O)c1 |
O=C(CCc1ccco1)NC1CN(C(=O)C2(C3CCCO3)CC2)C1 | CP001899757030 | -22.11 | O=C(CCc1ccco1)NC1CN(C(=O)C2(C3CCCO3)CC2)C1 |
CC1=NN(C)C(=O)C1CC(=O)NC1(C)CN(C(=O)CCOc2ccccc2)C1 | CP000924330408 | -24.32 | O=C(CC1C=NNC1=O)NC1CN(C(=O)CCOc2ccccc2)C1 |
CCC(=CC(=O)N1CCC2(CCCN2C(=O)c2ncnc3nc[nH]c23)CC1)CC | CP000134568239 | -26.62 | O=C(c1ncnc2nc[nH]c12)N1CCCC12CCNCC2 |
CC(Cn1cc(C2CCN(C)CC2)nn1)NC(=O)C1(C)CCCCCC1 | CP001271923824 | -45.5 | O=C(NCCn1cc(C2CCNCC2)nn1)C1CCCCCC1 |
Cc1cncc(CC(=O)NCC2CCCN2C(=O)Cc2cncnc2)c1 | CP002883307349 | -25.31 | O=C(Cc1cccnc1)NCC1CCCN1C(=O)Cc1cncnc1 |
CC1(C)CC(CNC(=O)Cc2cccnc2)N(C(=O)Cc2cncnc2)C1 | CP001753585495 | -22.48 | O=C(Cc1cccnc1)NCC1CCCN1C(=O)Cc1cncnc1 |
C[C@@]1(CNC(=O)Cc2cccnc2)CCCN1C(=O)Cc1c(O)ncnc1O | CP000583499100 | -19.41 | O=C(Cc1cccnc1)NCC1CCCN1C(=O)Cc1cncnc1 |
C=C1CCC(C(=O)N2CCC(NC(=O)c3coc(CO)c3)C3(CCC3)C2)CC1 | CP000796839335 | -22.61 | C=C1CCC(C(=O)N2CCC(NC(=O)c3ccoc3)C3(CCC3)C2)CC1 |
Cc1cc(CC(=O)NCC2=CCN(C(=O)c3nc[nH]c3C)CC2)ccn1 | CP002755974345 | -20.61 | O=C(Cc1ccncc1)NCC1=CCN(C(=O)c2c[nH]cn2)CC1 |
Cn1nnc2c(C(=O)N[C@H]3C[C@@H](CNC(=O)COC4CCCC4)C3)ccnc21 | CP000647174097 | -23.27 | O=C(COC1CCCC1)NC[C@H]1C[C@@H](NC(=O)c2ccnc3[nH]nnc23)C1 |
O=C(C1CC12CC(O)C2)N1CCCC(CCNc2nc3cccc(F)c3o2)C1 | CP000511609578 | -25.49 | O=C(C1CC12CCC2)N1CCCC(CCNc2nc3ccccc3o2)C1 |
CCCc1ccc(C(=O)N2CCCC(CCNC(=O)C3CC34CC(O)C4)C2)[nH]1 | CP000970160515 | -24.24 | O=C(NCCC1CCCN(C(=O)c2ccc[nH]2)C1)C1CC12CCC2 |
COCc1ccc(C(=O)N2CCCC(CCNC(=O)C3CC34CC(O)C4)C2)[nH]1 | CP000970160296 | -22.99 | O=C(NCCC1CCCN(C(=O)c2ccc[nH]2)C1)C1CC12CCC2 |
CCCc1ncoc1C(=O)N[C@H]1C[C@@H](NC(=O)C2=C(Cl)CC2)C1 | CP003364970605 | -25.79 | O=C(N[C@H]1C[C@@H](NC(=O)c2cnco2)C1)C1=CCC1 |
CCc1nc(C)c(C(=O)N[C@H]2C[C@@H](NC(=O)C3=C(Cl)CC3)C2)o1 | CP003364643203 | -21.22 | O=C(N[C@H]1C[C@@H](NC(=O)c2cnco2)C1)C1=CCC1 |
Cc1ncc(C(=O)N(C)CC(C)Nc2nnnn2C)o1 | CP001489550810 | -28.92 | O=C(NCCNc1nnn[nH]1)c1cnco1 |
CCCN(CCNC(=O)c1cnco1)c1nnnn1C | CP001489159850 | -22.78 | O=C(NCCNc1nnn[nH]1)c1cnco1 |
CCC(CC)(CNc1nnnn1C)NC(=O)c1cnc(C)o1 | CP003474980657 | -21.25 | O=C(NCCNc1nnn[nH]1)c1cnco1 |
CCn1cc(C(=O)N2CC3(CCN(C(=O)c4ccc(=O)n(C)c4)CC3)C2)cn1 | CP000914605699 | -23.76 | O=C(c1ccc(=O)[nH]c1)N1CCC2(CC1)CN(C(=O)c1cn[nH]c1)C2 |
Cc1cc(C(=O)NC(C)CN(C)Cc2ncc(C3CC3)o2)oc1C | CP003131385547 | -24.03 | O=C(NCCNCc1ncc(C2CC2)o1)c1ccco1 |
CC1(C)COC1C(=O)N1CCCC1CNC(=O)C1CCC2CC2C1 | CP003464406094 | -22.92 | O=C(NCC1CCCN1C(=O)C1CCO1)C1CCC2CC2C1 |
CC1(C)COC1C(=O)N1CCCC1C(C)(C)NC(=O)C1CCC2C(C1)C2(F)F | CP000732935686 | -16.1 | O=C(NCC1CCCN1C(=O)C1CCO1)C1CCC2CC2C1 |
C=CCCC(=O)N1CCC(C2(NC(=O)C3(C#N)CC=CC3)CC2)CC1 | CP003229945363 | -24.01 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
CON=CC(=O)N1CCC(C2(NC(=O)C3CC=CC3)CC2)CC1 | CP003500507952 | -23.68 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
COCC1(C(=O)NC2(C3CCN(C(=O)CCC(N)=O)CC3)CC2)CC=CC1 | CP002165003271 | -23.01 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
CC=C(CC)C(=O)N1CCC(C2(NC(=O)C3(COC)CC=CC3)CC2)CC1 | CP002164987660 | -22.22 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
CCC(C(=O)OC)C(=O)N1CCC(O)(C2(NC(=O)C3CC=CC3)CC2)CC1 | CP001709257133 | -21.53 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
CC=C(CC)C(=O)N1CCC(C2(NC(=O)C3CC=CC3)CC2)CC1 | CP003378116927 | -20.62 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
O=C(NC1(C2CCN(C(=O)CCCCO)CC2)CC1)C1CC=CC1 | CP003378116956 | -19.7 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
C=CCC1(C(=O)NC2(C3CCN(C(=O)CCCC(C)O)CC3)CC2)CC=CC1 | CP000836103591 | -19.69 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
CCC(C)(C)NC(C)C(=O)N1CCC(C2(NC(=O)C3CC=CC3)CC2)CC1 | CP001639677722 | -19.22 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
CN(C)C(=O)CCC(=O)N1CCC(C2(NC(=O)C3(C)CC=CC3)CC2)CC1 | CP002165004672 | -18.73 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
CCC(C(=O)N1CCC(C2(NC(=O)C3(C)CC=CC3)CC2)CC1)N(CC)CC | CP000836005271 | -18.56 | O=C(NC1(C2CCNCC2)CC1)C1CC=CC1 |
Cn1cc(CCC(=O)NC2CCC(CNC(=O)C3CC(=O)C3)C2)nn1 | CP003072093427 | -22.11 | O=C1CC(C(=O)NCC2CCC(NC(=O)CCc3c[nH]nn3)C2)C1 |
O=C(c1cc2cccnc2[nH]1)N1CCC(NC(=O)C23CC2C3)C2(CCC2)C1 | CP001810016718 | -23.3 | O=C(c1cc2cccnc2[nH]1)N1CCC(NC(=O)C23CC2C3)C2(CCC2)C1 |
CCC1(C)C=C(C(=O)NC(C)CCCNC(=O)c2cccc3oc(C)nc23)C1 | CP001085846191 | -23.83 | O=C(NCCCCNC(=O)c1cccc2ocnc12)C1=CCC1 |
CCC1(C)CCC(C(=O)N2CCC(C)N(C(=O)C=Cc3ccccc3)CC2)O1 | CP000760745885 | -28.89 | O=C(C=Cc1ccccc1)N1CCCN(C(=O)C2CCCO2)CC1 |
Cc1cc(C)c(C=CC(=O)N2CCN(C(=O)C3CCCO3)CC(O)C2)cc1C | CP000925622220 | -27.06 | O=C(C=Cc1ccccc1)N1CCCN(C(=O)C2CCCO2)CC1 |
COc1ccccc1C(C)=CC(=O)N1CCC(C)N(C(=O)C2CCCO2)CC1 | CP000760174885 | -23.47 | O=C(C=Cc1ccccc1)N1CCCN(C(=O)C2CCCO2)CC1 |
CN(CC1CCCN(c2nc3ccccc3c(=O)[nH]2)C1)C(=O)C=CC1CCCC1 | CP000281241412 | -30.59 | O=C(C=CC1CCCC1)NCC1CCCN(c2nc3ccccc3c(=O)[nH]2)C1 |
Cc1ccnc2nc(C(=O)NC[C@@]3(C)CCCN3C(=O)C3CC4(CC4)C3)nn12 | CP000763763817 | -27.36 | O=C(NCC1CCCN1C(=O)C1CC2(CC2)C1)c1nc2ncccn2n1 |
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