smiles stringlengths 9 139 | zincid stringlengths 16 16 | score float64 -62.23 -16.27 |
|---|---|---|
CC[C@H](CC(=O)OCC(=O)N1CCCC[C@@H]1C)Cc1ccccc1 | ZINCoF000003MzIi | -27.79 |
C=CCC(=O)N[C@H]1CC[C@H](CNC(=O)c2cc3cc(Br)sc3[nH]2)C1 | ZINCoF000004MzL1 | -27.79 |
C=CCC(=O)N[C@H]1CC[C@H]1CNC(=O)/C=C/c1cc(Cl)cc(Cl)c1 | ZINCoF000004MzMw | -27.79 |
CSc1cc(C(=O)N2CCN(C(=O)[C@@H]3CC[C@H]3C)CC2)ccc1Br | ZINCoF0000055xIc | -27.79 |
C[C@H](n1nc(-c2nccs2)nc1CCc1ncccn1)C(C)(C)C | ZINCoF0000057Swf | -27.79 |
C[C@H](c1nc(-c2cc3n(c2)CCC3)n(C2CCOCC2)n1)C1CC1 | ZINCoF0000057RPc | -27.79 |
C[C@H](c1ccc(Cl)cc1)n1nc([C@@H]2CCOC2)nc1-c1cnsn1 | ZINCoF0000057RcJ | -27.79 |
C[C@H]1C(C(=O)N(C)CC2(NC(=O)/C=C/c3csc(Br)c3)CC2)[C@@H]1C | ZINCoF0000057SGf | -27.79 |
CS[C@H](C(=O)NC[C@@H]1CCCN1C(=O)c1ccccc1Br)C(C)C | ZINCoF0000055qlf | -27.79 |
CS[C@H](C)C(=O)NC(C)(C)CN(C)C(=O)CSc1ccccc1Cl | ZINCoF0000055rKv | -27.79 |
C[C@H](NC(=O)[C@@](C)(F)C(C)(C)F)c1cn(-c2ccc(Cl)cc2)nn1 | ZINCoF0000057LJN | -27.79 |
C[C@H](NC(=O)[C@H]1CS(=O)(=O)CC12CCC2)c1cc(Cl)cc(Cl)c1F | ZINCoF0000057LZN | -27.79 |
C[C@H](NC(=O)c1cc(Cl)c(F)c(Cl)c1)[C@H](C)NC(=O)C1(CF)CC1 | ZINCoF0000057Mm9 | -27.79 |
C[C@H](NC(=O)c1ccc(Cl)o1)C(C)(C)NC(=O)[C@H]1CCC2(CC2)C1 | ZINCoF0000057MU9 | -27.79 |
C=CCCCC(=O)NCCN(C(=O)c1ccc(Cl)[nH]1)C1CCCC1 | ZINCoF000004N2iw | -27.79 |
COC(=O)[C@@H]1Cc2ccc(Br)cc2CN1C(=O)c1coc(SC)c1 | ZINCoF000003N2pQ | -27.79 |
C=CCCCC(=O)NC[C@@H](NC(=O)[C@@H]1CCCC(C)(C)C1)C1CC1 | ZINCoF000004N2wU | -27.79 |
COC(=O)[C@H](Cc1cncs1)N[C@H](C)c1ccccc1C(F)(F)F | ZINCoF000003N2Yj | -27.79 |
COC(=O)[C@@]1(CCF)CCN(C(=O)CCCc2cccc(Br)c2)C1 | ZINCoF000003N2yU | -27.79 |
C=CCCCC(=O)NC[C@@H]1CCCCCN1C(=O)C(C)=CC1CC1 | ZINCoF000004N2zP | -27.79 |
CC[C@H]1CO[C@H](CC)CN1C(=O)CCCc1nc2ccccc2o1 | ZINCoF000003MCVX | -27.79 |
C=CCC(C)(C)CC(=O)N1CCN(C(=O)CSCCC)C(C)C1C | ZINCoF000004MDpy | -27.79 |
COC(=O)Cc1cc(C(F)(F)F)c(N[C@@H]2CCC[C@@H](C)CC2)nn1 | ZINCoF0000053myC | -27.79 |
COC(=O)[C@@H](Cc1ccccc1)[C@H](C)N=c1[nH]c(C(F)(F)F)co1 | ZINCoF0000053mYG | -27.79 |
COC(=O)[C@@H](NCC[C@H]1CCc2ccccc21)C1(C(F)(F)F)CC1 | ZINCoF0000053n3y | -27.79 |
COC(=O)[C@@H]1CCC2(CCC2)N1C(=O)c1cc2c(s1)CC[C@@H](C)C2 | ZINCoF0000053niK | -27.79 |
COC(=O)[C@@H]1[C@@H]2C[C@@H](F)[C@H]1N(C(=O)c1cc3c(C)sc(C)c3s1)C2 | ZINCoF0000053nZQ | -27.79 |
CN(C)C(=O)[C@@H](N[C@@H](CO)c1cc(Cl)cc(Br)c1)c1ccccc1 | ZINCoF0000052Kxd | -27.79 |
CN(C(=O)c1ccsc1Cl)[C@@H]1CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)C1 | ZINCoF0000052Jee | -27.79 |
CN(C(=O)c1cscc1C(F)F)[C@H]1CCCN(C(=O)C2(C)CC2)C1 | ZINCoF0000052JHj | -27.79 |
CC[C@@H]1CCC[C@@H]1NC(=O)C(=O)Nc1cc2ccccc2nc1Cl | ZINCoF000003MwMb | -27.79 |
C=CCC(=O)NC[C@@H](CC(C)C)NC(=O)c1c(F)cc(Br)cc1F | ZINCoF000004Mw6q | -27.79 |
C=CCC(=O)N[C@@H](CCN(C)C(=O)Cc1sccc1C)C(C)(C)C | ZINCoF000004MxJm | -27.79 |
C=CC1(C(=O)N[C@@H]2CCN(C(=O)C(C)=CC)[C@H](C)C2)CCCCC1 | ZINCoF000004Me88 | -27.79 |
C=CC1(C(=O)N[C@H](CCN(C)C(=O)c2ccoc2Cl)C(C)C)CC1 | ZINCoF000004MeEO | -27.79 |
C=CC1(C(=O)N[C@@H]2CCC[C@@H](NC(=O)C=CSC)C2)CCCCC1 | ZINCoF000004Me2J | -27.79 |
CN(CCN(C)C(=O)C1CCC(C)(C)CC1)C(=O)C(F)=C1CCC1 | ZINCoF0000052WCy | -27.79 |
CN(CCN(C)C(=O)[C@H]1CCCC[C@H]1F)C(=O)c1ccccc1Br | ZINCoF0000052WSY | -27.79 |
COC[C@@H](C)n1nc([C@@H](C)C2CC2)nc1-c1ccc(P(C)(C)=O)o1 | ZINCoF0000053P3R | -27.79 |
COC[C@@H](C)n1nc([C@H](C)OC)nc1-c1cc(Br)cc2c1OCC2 | ZINCoF0000053P8V | -27.79 |
COC[C@@H](C)n1nc(-c2cccc(OC)c2)nc1-c1scnc1C | ZINCoF0000053OBc | -27.79 |
COC[C@@H](C)n1nc(-c2cccs2)nc1C[C@H]1CCC(F)(F)CO1 | ZINCoF0000053OGq | -27.79 |
COC[C@@H](C)n1nc(-c2ccoc2)nc1[C@@H]1CCOC2(CCC2)C1 | ZINCoF0000053OIO | -27.79 |
COC[C@@H](C)n1nc(C2CCC2)nc1-c1cnc2n1CCC[C@@H]2C | ZINCoF0000053OS2 | -27.79 |
COCc1nc([C@@H](C)OCCC(C)C)n(-c2ccc(OC)cc2)n1 | ZINCoF0000053XnI | -27.79 |
COCc1nc([C@H](F)C2CCOCC2)n(-c2cc(Cl)nc(Cl)c2)n1 | ZINCoF0000053Xzs | -27.79 |
COCc1nc(-c2noc3ncccc23)n(C2CCCCCC2)n1 | ZINCoF0000053WR5 | -27.79 |
CCN(CC)C(=O)CSCC(=O)O[C@H](CC#N)c1ccc(Br)cc1 | ZINCoF000003Mbxt | -27.79 |
C=CCC(F)(F)C(=O)NC[C@H](CC)NC(=O)c1ccc(C)c(Br)c1 | ZINCoF000004MGC7 | -27.79 |
CCc1ccc([C@@H]2CCCCN2C(=O)C(=O)Nc2ccccc2)o1 | ZINCoF000003MGRA | -27.79 |
C=CCC(F)(F)C(=O)N[C@H](C)CCNC(=O)c1cc(C(F)F)cs1 | ZINCoF000004MGRw | -27.79 |
C=CCC(=O)N1C[C@H](CNC(=O)c2cc(CC)c(C)s2)CC1(C)C | ZINCoF000004MubH | -27.79 |
CC[C@@H](CCOC)NC(=O)CCc1ncc(-c2ccc(C)cc2)o1 | ZINCoF000003Mud7 | -27.79 |
C=CCC(=O)NC1(CN(C)C(=O)[C@H](C)Sc2ccccc2Cl)CC1 | ZINCoF000004MuRt | -27.79 |
CC[C@@H](C)c1cn2c(n1)CN(C(=O)c1cccc3c1CCC3)CC2 | ZINCoF000003MtDc | -27.79 |
CS[C@@H](C)CC(=O)N(C)C[C@H](C)CNC(=O)c1c(F)cccc1Br | ZINCoF0000055kSv | -27.79 |
CS[C@@H](C)CC(=O)NC1CC(N(C)C(=O)c2sc(C)c(C)c2C)C1 | ZINCoF0000055lAM | -27.79 |
CS[C@@H](C)C(=O)NCCCNC(=O)c1ccc2cc(Br)ccc2c1 | ZINCoF0000055k1b | -27.79 |
CSC(C)CC(=O)N1CCC[C@H]2[C@@H]1CCN2C(=O)CCCC(C)C | ZINCoF0000055le3 | -27.79 |
C=C/C(C)=C\C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cccc(Cl)c1Cl | ZINCoF000004LdeL | -27.79 |
C=C(C)C[C@H](C)C(=O)N1CC[C@@](C)(CNC(=O)C2(CC)CCC2)C1 | ZINCoF000004KN3B | -27.79 |
C=C(C)C[C@H](C)C(=O)N(C)C1CC(NC(=O)CSc2cccs2)C1 | ZINCoF000004KM6C | -27.79 |
C=C(C)C[C@H](C)C(=O)NCC1(NC(=O)c2ccc(F)cc2Br)CC1 | ZINCoF000004KNFL | -27.79 |
C=C(C)C[C@H](C)C(=O)N(C)CCNC(=O)c1csc(C(F)(F)F)c1 | ZINCoF000004KMbk | -27.79 |
Cc1cc(C)c(C(=O)N2CCN(C(=O)CCCF)[C@@H](C)C[C@H]2C)s1 | ZINCoF0000059byR | -27.79 |
Cc1cc(C)c(-c2nc(C3CCOCC3)nn2C[C@@H]2CCSC2)[nH]1 | ZINCoF0000059arB | -27.79 |
C[C@]1(c2ccc(Br)cc2)NC(=O)N(C[C@H]2CC[C@@H](CO)CO2)C1=O | ZINCor000000cRG4 | -27.79 |
Cc1ccc(Cl)c(NC(=O)C(=O)NC[C@H]2C[C@@H]2c2ccccc2)c1 | ZINCoF0000059Ub3 | -27.79 |
Cc1ccc(Cl)c(O)c1C(=O)NC[C@H](C)CNC(=O)CCC=CBr | ZINCoF0000059Ucc | -27.79 |
Cc1ccc(Cl)cc1-c1nc(CCCO)nn1[C@@H]1CCOC1(C)C | ZINCoF0000059UeU | -27.79 |
Cc1ccc(Cl)c(F)c1C(=O)N(C)C[C@H](C)NC(=O)C1CCCC1 | ZINCoF0000059U43 | -27.79 |
Cc1ccc(Cl)cc1C(=O)N1C[C@@H]2C[C@@H]2[C@@H](NC(=O)/C(Cl)=C/Cl)C1 | ZINCoF0000059Uyt | -27.79 |
C[C@H]1[C@@H](C)[C@@H]1NC(=O)Nc1cccc(COC[C@@H]2CCCCO2)c1 | ZINCoF0000058kwc | -27.79 |
C=C(C)Cn1nc([C@H]2CCOC2)nc1-c1cccc2ncccc12 | ZINCoF000004KS5h | -27.79 |
C=C(C)[C@@H](O)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 | ZINCoF000004KS92 | -27.79 |
Cc1cc(C(=O)NC2CC(C)(NC(=O)C3CCC3)C2)cc(C)c1Cl | ZINCoF0000058YSm | -27.79 |
Cc1cc(C(=O)N2C[C@H](NC(=O)[C@@H]3C[C@H]3C)C3(CCC3)C2)c(Br)s1 | ZINCoF0000058Xg3 | -27.79 |
Cc1cc(C(=O)NC(C)(C)CNC(=O)c2cc(C(F)F)cs2)co1 | ZINCoF0000058XRS | -27.79 |
Cc1cc(C(=O)NC2(CNC(=O)[C@H]3CCC(C)(C)C3)CC2)oc1Br | ZINCoF0000058YIK | -27.79 |
Cc1cc(C(=O)NC2(C)CN(C(=O)[C@@H](C)CC3CCC3)C2)oc1Br | ZINCoF0000058YnF | -27.79 |
Cc1cc(C(=O)NC23CC(NC(=O)[C@@H]4CC[C@@H](C)S4)(C2)C3)sc1Cl | ZINCoF0000058YPt | -27.79 |
CC[C@@]1(NC(=O)CC(C)(F)F)CCCN(C(=O)c2cc(Br)co2)C1 | ZINCoF00000512Xt | -27.79 |
CC[C@@]1(C)C=C(C(=O)NC(C)(C)CCCNC(=O)[C@H](F)C(C)C)C1 | ZINCoF0000051149 | -27.79 |
CC[C@@]1(C)C=C(C(=O)NCCC(C)(C)NC(=O)CCC(C)(F)F)C1 | ZINCoF00000511by | -27.79 |
CC[C@@]1(C)C=C(C(=O)NC[C@H](NC(=O)c2cscc2F)C(C)C)C1 | ZINCoF00000511k9 | -27.79 |
C=C(Br)CCC(=O)NC[C@]1(F)CCCN(C(=O)C2CC(C)(C)C2)C1 | ZINCoF000004KdbU | -27.79 |
C=C(Br)CCC(=O)N[C@@H]1CCCN(C(=O)c2sccc2OC)[C@@H]1C | ZINCoF000004Kdz9 | -27.79 |
C=C(Cl)C(C)(C)C(=O)N1CC(N(C)C(=O)[C@@H]2CCC(C)=C(C)C2)C1 | ZINCoF000004KYJF | -27.79 |
C=C=C[C@@H](C)C(=O)NCCN(C(=O)C1=C(SC)CCCC1)C(C)C | ZINCoF000004LUTE | -27.79 |
C=C=C[C@@H](C)C(=O)N[C@@]1(C)CCN(C(=O)c2ccc(C(C)C)s2)C1 | ZINCoF000004LVEX | -27.79 |
CC/C(=C\c1ccccc1)C(=O)NCCc1ccc(OC)cc1O | ZINCoF000003LVMF | -27.79 |
CC=CCCNC(=O)N[C@H]1CCCN(c2ccc(Br)c(C)c2)C1=O | ZINCoF000003LVwN | -27.79 |
CC[C@H](C(=O)NC[C@@H](C1CC1)N(C)C(=O)c1nscc1Br)C(C)C | ZINCoF000005160d | -27.79 |
C[C@H]1C[C@H](NC(=O)C2=CCC(F)(F)CC2)CCN1C(=O)C=C(Cl)Cl | ZINCoF0000058fUC | -27.79 |
C[C@H]1C[C@@H]1CC(=O)NCCN(C)C(=O)c1ccc(Cl)cc1C(F)F | ZINCoF0000058dYt | -27.79 |
C[C@H]1C[C@H](C)C1C(=O)NCC(C)(C)NC(=O)c1ccc(Br)c(F)c1 | ZINCoF0000058eZy | -27.79 |
C=C=CCC(=O)N(C)[C@H]1CC[C@@H](NC(=O)c2cc(C)c(Br)o2)CC1 | ZINCoF000004LMiZ | -27.79 |
C=C=CCC(=O)N(C)C[C@H]1CCCN1C(=O)c1ccc(Br)c(C)c1 | ZINCoF000004LM4N | -27.79 |
Cc1cc(-c2nc([C@H]3COCCC3(F)F)n(CC(F)F)n2)c(C)o1 | ZINCoF0000058H4a | -27.79 |
Cc1cc(-c2nc([C@@H](C)O)nn2[C@@H](C)C(C)(C)C)c2nccn2c1 | ZINCoF0000058GG7 | -27.79 |
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