clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -87.36 10k | scaffold stringlengths 0 100 |
|---|---|---|---|
CCC1=NOC(C(=O)N(CC)C2CCN(C(=O)Cc3cn(C)nn3)C2)C1 | CP002612690831 | -34.75 | O=C(NC1CCN(C(=O)Cc2c[nH]nn2)C1)C1CC=NO1 |
Cc1ccoc1CC(=O)NCC1(CCNC(=O)c2c(C)noc2C(C)C)CC1 | CP000637434516 | -32.44 | O=C(Cc1ccco1)NCC1(CCNC(=O)c2cnoc2)CC1 |
Cn1cc(OCC(=O)NC2CC3CN(C(=O)C(C)(C)O)CC3C2)cn1 | CP003246274527 | -29.32 | O=C(COc1cn[nH]c1)NC1CC2CNCC2C1 |
CC(C(=O)N1CCC(CNC(=O)C2CCCc3[nH]cnc32)C12CC2)C1CCC1 | CP001250590842 | -39.81 | O=C(NCC1CCN(C(=O)CC2CCC2)C12CC2)C1CCCc2[nH]cnc21 |
O=C(NCCC(Cc1ccccc1)NC(=O)C1C2CC3C(C2=O)C31)c1ncc[nH]1 | CP000192275256 | -32.5 | O=C(NCCC(Cc1ccccc1)NC(=O)C1C2CC3C(C2=O)C31)c1ncc[nH]1 |
CCC1(C(=O)N[C@H]2C[C@@H](CNC(=O)c3cncc(Cl)n3)C2)CCC1 | CP003140299667 | -41.91 | O=C(NC[C@H]1C[C@@H](NC(=O)C2CCC2)C1)c1cnccn1 |
CCC1(C(=O)N[C@H]2C[C@@H](CNC(=O)c3cnc(C(N)=O)cn3)C2)CCC1 | CP002798607086 | -31.56 | O=C(NC[C@H]1C[C@@H](NC(=O)C2CCC2)C1)c1cnccn1 |
CC(O)C1CC1C(=O)NCC1CCCCN(C(=O)c2cc3ncccn3n2)C1 | CP000817064733 | -34.98 | O=C(NCC1CCCCN(C(=O)c2cc3ncccn3n2)C1)C1CC1 |
O=C(CCCCc1c[nH]nn1)N1CCC2(CCN(C(=O)CC3CCCC3)C2)C1 | CP000867016784 | -37.73 | O=C(CCCCc1c[nH]nn1)N1CCC2(CCN(C(=O)CC3CCCC3)C2)C1 |
C[C@@H]1CN(C(=O)CC2OCCCO2)CCN1C(=O)c1cc2n(n1)CCCO2 | CP002434353614 | -37.58 | O=C(CC1OCCCO1)N1CCN(C(=O)c2cc3n(n2)CCCO3)CC1 |
CC1(C(=O)N2CCC(NC(=O)CCCCc3c[nH]nn3)C2)CC(C2CC2)=NO1 | CP001242808705 | -32.51 | O=C(CCCCc1c[nH]nn1)NC1CCN(C(=O)C2CC(C3CC3)=NO2)C1 |
CC(C)C(CNC(=O)c1cnc2[nH]cnc2c1)NC(=O)c1cnc2[nH]nnc2c1 | CP000040598987 | -42.67 | O=C(NCCNC(=O)c1cnc2[nH]nnc2c1)c1cnc2[nH]cnc2c1 |
COc1nccc(C(=O)NC2(CNC(=O)CCC3NC(=O)NC3=O)CCC2)n1 | CP000948802237 | -31.6 | O=C(CCC1NC(=O)NC1=O)NCC1(NC(=O)c2ccncn2)CCC1 |
C=CCC1(NC(=O)c2cn(C)cn2)CN(C(=O)C2CNc3ccccc3O2)C1 | CP000719978840 | -30.81 | O=C(NC1CN(C(=O)C2CNc3ccccc3O2)C1)c1c[nH]cn1 |
N#Cc1ccc(NC2CC(F)(CNC(=O)c3cc4ccoc4cc3F)C2)nc1 | CP000428474240 | -34.06 | O=C(NCC1CC(Nc2ccccn2)C1)c1ccc2occc2c1 |
CC(=O)Nc1cccc(SCC(=O)Nc2ccc3c(c2)CCC3)c1 | CP000005680462 | -35.73 | O=C(CSc1ccccc1)Nc1ccc2c(c1)CCC2 |
Cc1cncc(C(=O)N[C@H]2CCCN(C(=O)c3cc4c(cc3N)OCO4)C2)c1O | CP000369668922 | -38.12 | O=C(N[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)c1cccnc1 |
CC1(C(=O)N2CC[C@H](NC(=O)Cn3nccn3)C2)CC=CC1 | CP003491606618 | -37.16 | O=C(Cn1nccn1)N[C@H]1CCN(C(=O)C2CC=CC2)C1 |
Cc1cc(C(=O)NCC2(C)CCN(C(=O)C34CCC(C)(CO3)C4)CC2)ns1 | CP001799246342 | -40.86 | O=C(NCC1CCN(C(=O)C23CCC(CO2)C3)CC1)c1ccsn1 |
CC1(C#CC(=O)N2CCC2CNC(=O)C23CC(C)(C2)OC3(C)C)CCCO1 | CP002432208730 | -36.47 | O=C(C#CC1CCCO1)N1CCC1CNC(=O)C12COC(C1)C2 |
CNc1nc(C)cc(C(=O)NCC2CCCN2C(=O)CC2NC(=O)NC2=O)n1 | CP000870102901 | -35.63 | O=C1NC(=O)C(CC(=O)N2CCCC2CNC(=O)c2ccncn2)N1 |
COCC=CC(=O)NC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003368795525 | -43.53 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(CC(=O)NCC1CC(C)(C)CN1C(=O)c1ccc2c(c1)CC2)C(F)(F)F | CP000607053361 | -42.33 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)NC(=O)C(=O)NC(C)C1(O)CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP001708926624 | -41.45 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCC=CC(=O)NCC1CC(C)(C)CN1C(=O)c1ccc2c(c1)CC2 | CP002504934027 | -40.88 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCCC(C(=O)N[C@@H]1CCN(C(=O)c2ccc3c(c2)CC3)C1)C(C)C | CP002820612150 | -40.44 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
O=C(CCF)NCC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003487586761 | -40.05 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)(C)SCCCC(=O)NCC1CCCN1C(=O)c1ccc2c(c1)CC2 | CP002075573546 | -40.05 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCC(F)(F)CC(=O)N(C)C[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP002988418577 | -39.47 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)CC(=O)NC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003487347385 | -39.38 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
NS(=O)(=O)CC(=O)NC[C@H]1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP001900696569 | -39.32 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCC(=O)NCC(=O)N[C@@H]1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003149303924 | -39.3 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
C=CCC1(NC(=O)[C@H](C)O)CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003328943862 | -39.01 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC1(CNC(=O)CC(C)(C)C(F)F)CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP001798801545 | -38.83 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)(C#N)CC(=O)NCCC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP002686862640 | -38.82 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(F)(F)C(C)(C)CC(=O)NCCC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP001100884013 | -38.77 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCCC(C)C(=O)N(CC)C1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP002612018017 | -38.71 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(O)CCCC(=O)NCC1(C)CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP002722431830 | -38.59 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
COCCC(=O)NCCC[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP003031612121 | -38.29 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(=CC(=O)N[C@@H]1CCN(C(=O)c2ccc3c(c2)CC3)C1)C(C)(C)C | CP003264113595 | -38.21 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(=CC(=O)NCC1(C)CCN(C(=O)c2ccc3c(c2)CC3)C1)C(C)(C)C | CP001798801708 | -38.2 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CN(C)CCOCC(=O)NCC1CC(C)(C)CN1C(=O)c1ccc2c(c1)CC2 | CP000607664191 | -38.1 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
COC(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc2c(c1)CC2 | CP003337081229 | -37.83 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
C=C(C)CC(NC(C)=O)C(=O)N[C@@H]1CN(C(=O)c2ccc3c(c2)CC3)C[C@@H]1C | CP000824729301 | -37.62 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCN(CCC)CCCC(=O)N[C@@H]1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP001195449436 | -37.32 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCN(C(=O)C(O)COC)C1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003158435087 | -37.02 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)CCC(=O)NCC(=O)NC[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP000600648193 | -37 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCOCCCC(=O)NC(C)C1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP001997798363 | -36.99 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(NC(=O)C(C)(C)C)C(=O)NC(C)C1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP000263293984 | -36.95 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(O)C(C)C(=O)N[C@@H]1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003358986641 | -36.55 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCC(O)CC(=O)NC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003458684976 | -36.53 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCCC(O)C(=O)NC(C)C1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP002682316138 | -36.48 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCC(C)CC(=O)N(C)C1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003265855911 | -36.43 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)c2ccc3c(c2)CC3)C1)C(C)(C)C | CP002260865048 | -36.4 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC1CC(NC(=O)CC(=O)N(C)C)CN1C(=O)c1ccc2c(c1)CC2 | CP003070304229 | -36.28 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
C=CCC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc2c(c1)CC2 | CP003516010972 | -36.2 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCN(C(=O)C#CC(=O)N(C)C)C1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP002267263817 | -36.05 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
C=C(C)CC(=O)N[C@H]1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003491725545 | -35.95 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CN(C)CC(=O)N(C)C1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003359515489 | -35.82 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCOC(=O)C(C)(C)C(=O)N(C)CC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP001135703956 | -35.69 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CN(C)C(C)(C)C(=O)N[C@@H]1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003149304164 | -35.59 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CSC=CC(=O)NC1CN(C(=O)c2ccc3c(c2)CC3)CC1C | CP003492512864 | -35.53 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC[C@H](C)[C@H](O)C(=O)NCC1(C)CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP002722431903 | -35.44 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CN(C)CC(O)CC(=O)NCCOC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP000726727523 | -35.42 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
N#CCCCCC(=O)NC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003458685048 | -35.42 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CNC(=O)CCCC(=O)N(C)CC1CCCN1C(=O)c1ccc2c(c1)CC2 | CP001721110125 | -35.17 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCOCC(=O)NC1CC(C)N(C(=O)c2ccc3c(c2)CC3)C1 | CP003498877905 | -35.1 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCSC(C)C(=O)NCC[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP003166088110 | -35.02 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCSCC(=O)N[C@@H]1CN(C(=O)c2ccc3c(c2)CC3)C[C@@H]1C | CP003509482727 | -35 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
COCC=CC(=O)NCC1CCN(C(=O)c2ccc3c(c2)CC3)C1(C)C | CP002989068726 | -34.93 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CSC(C)CC(=O)NCCCC1CCCN1C(=O)c1ccc2c(c1)CC2 | CP002878318956 | -34.5 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCC(C(=O)N[C@H]1CCN(C(=O)c2ccc3c(c2)CC3)C1)C(C)C | CP003155466433 | -34.43 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
COCC(C)(C)C(=O)N[C@@H]1CN(C(=O)c2ccc3c(c2)CC3)C[C@@H]1C | CP003110255963 | -34.29 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCC(NC(C)=O)C(=O)N(C)C[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP001697462744 | -34.12 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CN(C[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2)C(=O)CCNC(N)=O | CP002987596579 | -33.94 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)CC(=O)NCCC[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP003031625482 | -33.9 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCOC(=O)NCC(=O)NCC1CC(C)N(C(=O)c2ccc3c(c2)CC3)C1 | CP001830472438 | -33.89 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCCS(=O)(=O)CC(=O)NC[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP001747658574 | -33.78 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)(C)SCC(=O)NCC[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP002625357417 | -33.74 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
NC(=O)C(=O)NCCC[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP003343536975 | -33.37 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC1CN(C(=O)c2ccc3c(c2)CC3)CC1NC(=O)C(C)(C)C(C)C | CP003093907816 | -33.21 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC1(C)C[C@@H](CNC(=O)C(C)(C)CO)N(C(=O)c2ccc3c(c2)CC3)C1 | CP002504248293 | -33.13 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)NC(=O)[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP001315915060 | -32.83 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCC(C)C(C)C(=O)NC[C@@H]1CC(C)(C)CN1C(=O)c1ccc2c(c1)CC2 | CP001752593233 | -32.7 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)(C)C(O)C(=O)NC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP003458684966 | -32.61 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C(=O)NC[C@H]1CCCN1C(=O)c1ccc2c(c1)CC2)C(C)S(C)(=O)=O | CP001749238600 | -32.44 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCCC(=O)N(C)CC1CCCN1C(=O)c1ccc2c(c1)CC2 | CP003514687440 | -32.32 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)CC(=O)NC[C@@]1(C)CCCN1C(=O)c1ccc2c(c1)CC2 | CP003343722649 | -32.23 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
COC(F)C(=O)N[C@@H]1CN(C(=O)c2ccc3c(c2)CC3)C[C@@H]1C | CP003509461129 | -32.11 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(CO)C(=O)NC1CN(C(=O)c2ccc3c(c2)CC3)CC1(C)C | CP003376164753 | -31.52 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
COCC(=O)NCC1CCCN1C(=O)c1ccc2c(c1)CC2 | CP003488747095 | -31.04 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(CC(N)=O)C(=O)N(C)C[C@@H]1CCCN1C(=O)c1ccc2c(c1)CC2 | CP002498491839 | -30.87 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC(C)(C)C(=O)NCC(=O)NCC1CCN(C(=O)c2ccc3c(c2)CC3)C1(C)C | CP000138574343 | -30.61 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
COCCOCC(=O)NCCOC1CCN(C(=O)c2ccc3c(c2)CC3)C1 | CP001714409734 | -30.45 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCN(CC)CC(F)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc2c(c1)CC2 | CP000669761690 | -30.42 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
C[C@@H](O)C(=O)NCC1CN(C(=O)c2ccc3c(c2)CC3)CC1C(F)(F)F | CP002538861299 | -30.27 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCC(C)(C)NC(C)C(=O)NCC1CN(C(=O)c2ccc3c(c2)CC3)CC1C | CP000906791873 | -30.02 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC1(CNC(=O)CC(F)(F)C(F)F)CCCN1C(=O)c1ccc2c(c1)CC2 | CP001652203966 | -28.93 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CCC(CC(F)(F)F)C(=O)NCC1CCCN1C(=O)c1ccc2c(c1)CC2 | CP002074246700 | -28.47 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
CC1(C)C[C@@H](CNC(=O)C(C)(C)C(C)(F)F)N(C(=O)c2ccc3c(c2)CC3)C1 | CP000605565169 | -28.01 | O=C(c1ccc2c(c1)CC2)N1CCCC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.