clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -53.9 401 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
CN1CC(C(=O)NCC2CCN2CC(=O)NC2CC2)CCC1=O | CP003349185006 | -19.04 | O=C1CCC(C(=O)NCC2CCN2CC(=O)NC2CC2)CN1 |
Cc1cc2ccc(C(=O)N(C)CC(C)Nc3ncnc4c3nnn4C)cn2c1 | CP000418063788 | -33.61 | O=C(NCCNc1ncnc2[nH]nnc12)c1ccc2cccn2c1 |
CC=C(CC)C(=O)N1CC2CC(C1)N(C(=O)C1CCc3ccccc31)C2 | CP002985865467 | -29.08 | O=C(C1CCc2ccccc21)N1CC2CNCC1C2 |
COc1ccc2c(c1)C(C(=O)N1CC3CC1CN(C(=O)COC(C)C)C3)CC2 | CP000588143377 | -21.66 | O=C(C1CCc2ccccc21)N1CC2CNCC1C2 |
Cc1n[nH]c(CC(=O)NCC2(C)CN(C(=O)C34CC3C4)CCO2)n1 | CP003142623769 | -21 | O=C(Cc1ncn[nH]1)NCC1CN(C(=O)C23CC2C3)CCO1 |
Cc1cc(N(C)C(C)CCNC(=O)C2(C3CCC3)CC2)nc(C2CC2)n1 | CP001931127817 | -24.46 | O=C(NCCCNc1ccnc(C2CC2)n1)C1(C2CCC2)CC1 |
CCCc1nc(CN2CCC3(C2)CN(C(=O)C2CCCC(=O)N2C)C3)cs1 | CP001407742524 | -22.65 | O=C1CCCC(C(=O)N2CC3(CCN(Cc4cscn4)C3)C2)N1 |
CCN(CCNC(=O)c1ccc(C#N)o1)C(=O)c1ccc(CN2CCCC2)o1 | CP001201860777 | -25.52 | O=C(NCCNC(=O)c1ccc(CN2CCCC2)o1)c1ccco1 |
CCC(CNC(=O)c1cc(C)co1)NC(=O)c1ccc(CN2CCCC2)o1 | CP002272584566 | -24.77 | O=C(NCCNC(=O)c1ccc(CN2CCCC2)o1)c1ccco1 |
Cc1cc(C)c(C(=O)NCCN(C)C(=O)c2ccc(CN3CCCC3)o2)o1 | CP002107428635 | -20.76 | O=C(NCCNC(=O)c1ccc(CN2CCCC2)o1)c1ccco1 |
O=C(c1cccc(-c2ncn[nH]2)c1)N1C[C@H]2CN(CCOC3CCC3)C[C@H]2C1 | CP000548087012 | -17.2 | O=C(c1cccc(-c2ncn[nH]2)c1)N1C[C@H]2CN(CCOC3CCC3)C[C@H]2C1 |
CC(C(=O)NCCCCCCNC(=O)Cc1n[nH]c(C2CC2)n1)c1cnccn1 | CP000353610764 | -12.36 | O=C(Cc1cnccn1)NCCCCCCNC(=O)Cc1n[nH]c(C2CC2)n1 |
CCC(=O)NC1CCC2CN(CC(O)Cn3cccn3)CC2C1 | CP003350973231 | -11.6 | c1cnn(CCCN2CC3CCCCC3C2)c1 |
CC(C)C(C)(C)C(=O)NC1CCC2CN(CC(O)Cn3cccn3)CC2C1 | CP001583823487 | 3.78 | c1cnn(CCCN2CC3CCCCC3C2)c1 |
CC(C)C(CCO)NC(=O)C(=O)Nc1cc(C2CCCO2)nn1C | CP002369335184 | -29.99 | c1cc(C2CCCO2)n[nH]1 |
C=CCCCCNC(=O)C(=O)Nc1cc(C2CCCO2)nn1C | CP002893659966 | -28.34 | c1cc(C2CCCO2)n[nH]1 |
CCOC(=O)C(C)(O)CNC(=O)C(=O)Nc1cc(C2CCCO2)nn1C | CP001510287412 | -27.88 | c1cc(C2CCCO2)n[nH]1 |
CC(CNC(=O)Nc1cc(C2CCCO2)nn1C)C(C)(C)C | CP002176865907 | -27.76 | c1cc(C2CCCO2)n[nH]1 |
Cn1nc(C2CCCO2)cc1NC(=O)C(=O)NCC(C)(C)CC(F)F | CP001567204407 | -27.56 | c1cc(C2CCCO2)n[nH]1 |
COCCC(C)(O)CNC(=O)C(=O)Nc1cc(C2CCCO2)nn1C | CP001568330671 | -26.05 | c1cc(C2CCCO2)n[nH]1 |
COCC(O)(CNC(=O)C(=O)Nc1cc(C2CCCO2)nn1C)COC | CP001509139960 | -25.43 | c1cc(C2CCCO2)n[nH]1 |
CN(OCC(F)(F)F)C(=O)c1cn(C)nc1C1CCCO1 | CP002283476357 | -25.13 | c1cc(C2CCCO2)n[nH]1 |
COCOCCCNC(=O)Nc1cc(C2CCCO2)nn1C | CP002176865852 | -22.97 | c1cc(C2CCCO2)n[nH]1 |
COC(CC(C)C)C(=O)Nc1cc(C2CCCO2)nn1C | CP002295443004 | -22.92 | c1cc(C2CCCO2)n[nH]1 |
CCC(COC)OC(=O)c1cn(C)nc1C1CCCO1 | CP001497965274 | -21.03 | c1cc(C2CCCO2)n[nH]1 |
CC(CCCO)CNC(=O)c1cn(C)nc1C1CCCO1 | CP002281313703 | -19.56 | c1cc(C2CCCO2)n[nH]1 |
CC(C)C(CNC(=O)Nc1cc(C2CCCO2)nn1C)NC(=O)OC(C)(C)C | CP000406869144 | -19.26 | c1cc(C2CCCO2)n[nH]1 |
Cn1cc(C(=O)NCCCCOC(C)(C)C)c(C2CCCO2)n1 | CP001538185762 | -18.88 | c1cc(C2CCCO2)n[nH]1 |
C=C(C)CONC(=O)c1cn(C)nc1C1CCCO1 | CP002848722952 | -18.83 | c1cc(C2CCCO2)n[nH]1 |
COCC(C)(CO)CNC(=O)c1cn(C)nc1C1CCCO1 | CP001675889832 | -16.67 | c1cc(C2CCCO2)n[nH]1 |
CCN(CC(O)C(F)(F)F)C(=O)c1cn(C)nc1C1CCCO1 | CP001546729522 | -15.67 | c1cc(C2CCCO2)n[nH]1 |
C[C@H](NC(=O)Nc1cc(C2CCCO2)nn1C)C(=O)O | CP001487534492 | -10.75 | c1cc(C2CCCO2)n[nH]1 |
CCC[C@H](N)CC(=O)Nc1cc(C2CCCO2)nn1C | CP002491903465 | -7.25 | c1cc(C2CCCO2)n[nH]1 |
Cn1cc(C(=O)NCC(N)CO)c(C2CCCO2)n1 | CP002856627381 | 14.27 | c1cc(C2CCCO2)n[nH]1 |
CN(C)CC(C)(C)CN(C)C(=O)Nc1cc(C2CCCO2)nn1C | CP001331002101 | null | c1cc(C2CCCO2)n[nH]1 |
CCCCN(CCCO)C(=O)c1cn(C)nc1C1CCCO1 | CP002169489053 | null | c1cc(C2CCCO2)n[nH]1 |
CCN(CCNC(=O)OC(C)(C)C)C(=O)c1cn(C)nc1C1CCCO1 | CP001046921607 | null | c1cc(C2CCCO2)n[nH]1 |
CCC(CC(=O)N1CCCC2(CNC(=O)Cc3cc(C)[nH]n3)CCCC12)OC | CP000586543707 | -22.24 | O=C(Cc1cc[nH]n1)NCC12CCCNC1CCC2 |
CCCOCC(=O)N1CCCC2(CNC(=O)Cc3cc(C)[nH]n3)CCCC12 | CP001691721882 | -21.05 | O=C(Cc1cc[nH]n1)NCC12CCCNC1CCC2 |
Cc1cc(CC(=O)NCC23CCCC2N(C(=O)C=CCN(C)C)CCC3)n[nH]1 | CP000586543673 | -13.36 | O=C(Cc1cc[nH]n1)NCC12CCCNC1CCC2 |
CCC(F)C(=O)N1CCCC2(CNC(=O)C(C)(C)c3ccn(C)n3)CCCC12 | CP000586862750 | null | O=C(Cc1cc[nH]n1)NCC12CCCNC1CCC2 |
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