smiles stringlengths 6 105 | zincid stringlengths 16 16 | tranche stringclasses 43
values | score float64 -61.08 128 |
|---|---|---|---|
CC(=O)NCCC(=O)NCC[C@@H]1CCCN(C(=O)CCF)CC1 | ZINCng000006A4xF | H23P100 | -23.33 |
CC(C)(O)[C@H](F)C(=O)N[C@@H]1C[C@@H]2CN(C(=O)C3=CCCS3)C[C@H]21 | ZINCng000006AzJR | H23P100 | -22.38 |
CC(=O)N1CCC(NC(=O)NCCn2ccc(C3CC3)n2)CC1 | ZINCng0000019Tt2 | H23P100 | -22.16 |
CC(=O)N[C@@H](C)C(=O)N(C)C[C@H](C)NC(=O)c1cccc(C)c1 | ZINCng000006A7WP | H23P100 | -14.22 |
CCNC(=O)N(C)NC(=O)c1cc(N2CCOC2=O)ccc1F | ZINCng000001aVbh | H23P100 | -22.88 |
CC(C)(C)OC(=O)N1C[C@H](C(=O)O[C@@H]2CCNC(=O)C2)[C@H]2C[C@H]21 | ZINCng000006ApCI | H23P100 | -24.34 |
C#Cc1cnn(C)c1C(=O)NC[C@@](C)(O)c1ccc(OC)cc1 | ZINCng0000019Mfn | H23P100 | -30.25 |
CC(C)[C@H](CNC(=O)CCCS(C)(=O)=O)NC(=O)C(C)(C)CF | ZINCng000006Bqpc | H23P100 | -5.92 |
CC(C)CC(=O)N[C@@H]1CN(C(=O)C2(C(N)=O)CCC2)CC[C@@H]1C | ZINCng000006AQnB | H23P100 | -21.26 |
CC(C)[C@H](NC=O)C(=O)N[C@H]1CCN(C(=O)CCCCF)[C@@H]1C | ZINCng000006BuQ3 | H23P100 | -17.98 |
Cn1ncc(S(=O)(=O)NCc2cnc3n2CCC3)c1C(F)(F)F | ZINCng000001fnIl | H23P100 | -24.66 |
CC(C)[C@H](CNC(=O)c1cnco1)NC(=O)[C@@]1(F)CCO[C@@H]1C | ZINCng000006Bslo | H23P100 | -24.98 |
Cc1cn2c(n1)CC[C@@H](Nc1ncc([N+](=O)[O-])cc1C(N)=O)C2 | ZINCng000001eXce | H23P100 | -26.01 |
C#CCN(Cc1ccco1)C(=O)CCC[C@@]1(C)NC(=O)NC1=O | ZINCng0000019GNb | H23P100 | -23.57 |
C=CC[C@@]1(C(=O)NC[C@H](O)c2ccc(F)cc2F)CNCCO1 | ZINCng0000019R4O | H23P100 | -36.56 |
CCCc1ncoc1C(=O)N1CCO[C@]2(CC1)CCS(=O)(=O)C2 | ZINCng000001aK6V | H23P100 | -21.67 |
CC(=O)OC(C)(C)c1cn(C[C@@H](C)NC(=O)COC(C)C)nn1 | ZINCng000006Ae7I | H23P100 | -19.08 |
CC(C)[C@@H](O)C(=O)N[C@H](CNc1ncnn2cccc12)C1CC1 | ZINCng000006Bl1b | H23P100 | -25.45 |
CC1(C)CO[C@@H](CC(=O)N2CC(CNC(=O)c3ccon3)C2)C1 | ZINCng000006BPIa | H23P100 | -23.17 |
CCN(Cc1ccccc1Br)C(=O)C(=O)N1CCN(C)C(=O)C1 | ZINCng000001aQiQ | H23P100 | -31.94 |
CC1(C)CN(c2nccnc2F)C[C@@H](CNC(=O)C2CSC2)O1 | ZINCng000006BPq8 | H23P100 | -32.38 |
CC(C)C[C@@H](C(N)=O)C(=O)NCC1(NC(=O)[C@@H]2CC2(Cl)Cl)CC1 | ZINCng000006AWwG | H23P100 | -22.17 |
CC(C(=O)NC[C@H]1CCCN1C(=O)c1cnn(C)n1)=C1CCC1 | ZINCng000006Ake0 | H23P100 | -30.59 |
CC(=O)NCCC(=O)NCC[C@@H]1CCCCN1C(=O)[C@H]1C[C@@H]1C | ZINCng000006A4xx | H23P100 | -15.15 |
CC(C)C[C@H](CNC(=O)C[C@H]1CCOC1)NC(=O)[C@H](C)N(C)C | ZINCng000006AZHM | H23P100 | -18.9 |
C=CCNC(=O)[C@@H](C)OC(=O)CCn1cnc2sccc2c1=O | ZINCng0000019PuI | H23P100 | -24.3 |
CC(C)[C@@H](CNC(=O)[C@H]1CCOC1)NC(=O)[C@H]1COC(C)(C)C1 | ZINCng000006Bhjm | H23P100 | -27.12 |
CC1(C)C[C@H]1C(=O)NC1(CO)CN(C(=O)c2ccncc2Cl)C1 | ZINCng000006BSdk | H23P100 | -29.78 |
CC(C)NC(=O)C(=O)N[C@H](C)C[C@H](C)NC(=O)[C@H]1CC[C@H](F)C1 | ZINCng000006B4QD | H23P100 | -29.64 |
CCN(CC)C(=O)CN(C)Cc1ccc(F)c(S(=O)(=O)NC)c1 | ZINCng000001aN4r | H23P100 | -27.25 |
C#CCN(CC#C)C(=O)C(=O)Nc1cc(OC)c(C)c(OC)c1 | ZINCng0000019GnM | H23P100 | -12.69 |
CC(C)OCCN1CC2(C[C@H](NC(=O)c3cccn3C)CO2)C1 | ZINCng000006Bad9 | H23P100 | -19.4 |
CCCCCCCN(CCCO)S(=O)(=O)CCCn1cnnn1 | ZINCng000001aAfZ | H23P100 | -18.63 |
C=CCOC(=O)N1CCC[C@H](NC(=O)NC[C@H](CO)C2CC2)C1 | ZINCng0000019PUg | H23P100 | -15.34 |
CCN([C@@H](C)C(=O)OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N | ZINCng000001aQIo | H23P100 | -23.82 |
CC(C)CC(=O)N[C@]1(C)CCCN(C(=O)[C@@H]2CC(=O)N(C)C2)C1 | ZINCng000006AQNI | H23P100 | -22.53 |
CC(C)C(C)(C)C(=O)NC[C@@H](O)CNC(=O)[C@H]1O[C@H](C)C[C@@H]1C | ZINCng000006ALZs | H23P100 | -16.71 |
CC(C)n1ccc(C(=O)N(C)C2CN(C(=O)c3ccno3)C2)n1 | ZINCng000006BDLc | H23P100 | -27.75 |
CC(C)(O)CC(=O)N1CCO[C@H](CNC(=O)c2sccc2F)C1 | ZINCng000006Ayd8 | H23P100 | -19.27 |
CC(C)C[C@H](C)C(=O)N(C)C[C@@H](C)NC(=O)c1c[nH]c(=O)cn1 | ZINCng000006AYsW | H23P100 | -33.17 |
CC1(NC(=O)[C@H]2CCCCN2N=O)CN(C(=O)[C@H]2CC23CC3)C1 | ZINCng000006BXAI | H23P100 | -23.18 |
CC1(C)CC(C(=O)NC[C@H](Nc2ncc(O)cn2)C2CC2)=NO1 | ZINCng000006BM8u | H23P100 | -28.51 |
CC(C)OCC(=O)N[C@@H](C)CCNC(=O)C(F)(F)[C@@H](O)C(C)C | ZINCng000006B7D9 | H23P100 | -20.48 |
CC(=O)N[C@@H](C)C(=O)N[C@@H]1CCN(CCc2ccccc2F)C1 | ZINCng000006A8Ft | H23P100 | -22.46 |
CN(CCn1cncn1)C(=O)[C@H]1CC(c2cccc(F)c2)=NO1 | ZINCng000001bUXF | H23P100 | -23.82 |
CC1(C)CC(O)(C(=O)N2C[C@H]3[C@H](CNC(=O)C(C)(F)F)[C@H]3C2)C1 | ZINCng000006BMjx | H23P100 | -23.27 |
CC(C)CCO[C@H](C)C(=O)N[C@H]1CCN(c2nncs2)C[C@@H]1O | ZINCng000006AUm8 | H23P100 | -21.54 |
CC(=O)N[C@@H](C)C(=O)N[C@@H]1CCN(C(=O)[C@H]2CC2(C)C)C1(C)C | ZINCng000006A8Fs | H23P100 | -19.87 |
CC(C)(C)c1noc(C(=O)N2CC[C@@H]2CNC(=O)C2CSC2)n1 | ZINCng000006AsFB | H23P100 | -20.35 |
CC(C)[C@H](C)CC(=O)N1CCC[C@]1(C)CNC(=O)[C@@H]1CC(=O)N1 | ZINCng000006BoLU | H23P100 | -16.95 |
CC(=O)NCC(=O)NCC[C@H]1CCCN1C(=O)C[C@@H](C)C1CC1 | ZINCng000006A264 | H23P100 | -25.22 |
CC(C)C(=O)NC[C@H](C1CC1)N(C)C(=O)c1cn(C)ccc1=O | ZINCng000006AKia | H23P100 | -18.74 |
CC(C)=C(Br)CNC(=O)C(=O)N[C@@H]1CCN(CC(F)(F)F)C1=O | ZINCng000001a83h | H23P100 | -20.03 |
CC(C)[C@H](Nc1cc(=O)n(C)cn1)[C@@H](C)NC(=O)c1ccno1 | ZINCng000006BuRA | H23P100 | -32.18 |
CC(C)n1nccc1C(=O)NC[C@H](C)NC(=O)CC1(O)CCC1 | ZINCng000006BEvb | H23P100 | -25.65 |
CC(C)=C(Br)C(=O)N[C@H](C)CN(C)C(=O)CN1CCCNC1=O | ZINCng000006AALs | H23P100 | -29.88 |
CCNC(=O)[C@H]1CCCN(C(=O)c2c[nH]nc2OCC(F)F)C1 | ZINCng000001aVOy | H23P100 | -16.75 |
CC(C)[C@@H](CNC(=O)CN=S(C)(C)=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]21 | ZINCng000006Bgrl | H23P100 | -14.16 |
Cn1cc([C@@H]2NC(=O)N(Cc3cccc4cc[nH]c34)C2=O)nn1 | ZINCng000001fibE | H23P100 | -30.2 |
CC(C)(CCNC(=O)C(=O)NCC1CC2(CCC2)C1)S(C)(=O)=O | ZINCng000001a681 | H23P100 | -18.62 |
C#CCOC(=O)[C@@H](NC(=O)c1ccc2oc(O)nc2c1)C(C)C | ZINCng0000019HBI | H23P100 | -27.09 |
CC1(C)C[C@@H](NC(=O)c2ccon2)CN(C(=O)c2cnc[nH]2)C1 | ZINCng000006BQRb | H23P100 | -27.32 |
Cn1ncc(S(=O)(=O)NCc2cccc(-n3cncn3)c2)c1I | ZINCng000001fnI8 | H23P100 | -36.95 |
CC(C)OCC(=O)NCCCCNc1ncnc2c1ncn2C | ZINCng000006B77q | H23P100 | -20.04 |
CC(F)(F)C(=O)NC[C@]1(C)CCCN(C(=O)CSS(C)(=O)=O)C1 | ZINCng000006BIbt | H23P100 | -15.12 |
CCCN(CC(N)=O)S(=O)(=O)c1ccc(C)c(C(=O)OCC)c1 | ZINCng000001aDJd | H23P100 | -24.69 |
CC(=O)N[C@H](C)C(=O)N1CC(N(C)C(=O)[C@H]2CCCC2(C)C)C1 | ZINCng000006AaM5 | H23P100 | -23.51 |
CC(C)(C)c1nc(=NC2CC(CNC(=O)[C@H]3CC(=O)N3)C2)s[nH]1 | ZINCng000006Assd | H23P100 | -21.42 |
CC1(C)CC[C@H]1C(=O)N[C@H]1CCCN(Cc2nc(O)n[nH]2)CC1 | ZINCng000006BNEe | H23P100 | -15.64 |
CC(C)C[C@@H](C)CC(=O)NC[C@H]1COCCN(C(=O)[C@@H](C)O)C1 | ZINCng000006AX4w | H23P100 | -20.09 |
CC(C)c1nnc(N(C)CCN(C)C(=O)Cc2cncn2C)o1 | ZINCng000006BC31 | H23P100 | -39 |
Cc1ncc(CNC(=O)C(=O)N(C)C[C@@H](C)c2nccs2)n1C | ZINCng000001f4YR | H23P100 | -24.56 |
CC(C)NC(=O)C(=O)N[C@@H](C)CN(C)c1cc(C(C)C)ncn1 | ZINCng000006B4Ff | H23P100 | -24.42 |
Cc1noc(Cl)c1CC(=O)NC1CCN([C@H]2CCOC2=O)CC1 | ZINCng000001fbGv | H23P100 | -22.85 |
Cc1noc([C@@H](CO)NCc2cn(-c3ccncc3)nc2C)n1 | ZINCng000001fbMt | H23P100 | -27.56 |
CC1(C)CO[C@H]1C(=O)NC[C@@H](O)CN=c1[nH]cnc2ccsc12 | ZINCng000006BQhE | H23P100 | -22.05 |
CC(=O)N1CCCN(C(=O)C(=O)NCCCCC(C)(F)F)CC1 | ZINCng0000019TxA | H23P100 | -26.47 |
CC(C)C1=NO[C@@H](C(=O)NCCC(=O)NCc2cccnc2)C1 | ZINCng000001a8Qf | H23P100 | -27.37 |
CC(C)(O)C(=O)NC[C@@H]1CCCCN1C(=O)C[C@@H]1CCCOC1 | ZINCng000006AxuC | H23P100 | -19.62 |
CCOC(=O)CCCNC(=O)NCc1ccc2c(c1)CNC2=O | ZINCng000001aYEh | H23P100 | -32.01 |
CC(C)c1nnc(C(=O)NC2(C)CN(C(=O)c3cnc[nH]3)C2)s1 | ZINCng000006BBS7 | H23P100 | -33.16 |
CC(=O)NCCC(=O)NC[C@@H](C)CN(C)C(=O)C[C@H](C)C(F)F | ZINCng000006A4ze | H23P100 | -21.48 |
CC(C)(C)[C@@H](CNC(=O)CCCC(N)=O)NC(=O)[C@H]1CCSC1 | ZINCng000006AqxD | H23P100 | -26.76 |
CC(=O)N1CC[C@H](CN(C)C(=O)[C@H](C)NC(=O)C2CCCC2)C1 | ZINCng0000019Umy | H23P100 | -25.77 |
Cc1cc(N2CCN(C(=O)c3cscn3)[C@@H](C)C2)nc(CO)n1 | ZINCng000001eIHP | H23P100 | -20.61 |
CC(C)(O)CC(=O)N1CCCC[C@@H](NC(=O)COCC2CC2)C1 | ZINCng000006Ay4L | H23P100 | -11.94 |
CC(C(=O)N1C[C@H]2[C@H](CNC(=O)[C@H]3CCCN3C)[C@H]2C1)=C1CC1 | ZINCng000006AjCC | H23P100 | -19.09 |
CC(C)=CC(=O)NC1(CNC(=O)c2c[nH]nc2C)CCOCC1 | ZINCng000006AD7Q | H23P100 | -22.93 |
C#CCNC(=O)CC(=O)Nc1ccc2c(c1)CCCN2C(C)=O | ZINCng0000019Hb7 | H23P100 | -6.83 |
CC(C)CC(=O)C(=O)N1CC[C@H](NC(=O)[C@H](C)O)C12CCCC2 | ZINCng000006ANIv | H23P100 | -22.28 |
CC(C)S(=O)(=O)CC(=O)N1CC[C@@](C)(NC(=O)C=C2CCC2)C1 | ZINCng000006BaSZ | H23P100 | -21.59 |
CCCN1C[C@H](CNS(=O)(=O)NCc2ccc(F)cc2)CC1=O | ZINCng000001aET0 | H23P100 | -23.17 |
CC(C)n1cc(C(=O)NC[C@H](C)NC(=O)c2cc(Cl)no2)nn1 | ZINCng000006BDp1 | H23P100 | -28.57 |
Cc1cc(F)ccc1CCNC(=O)c1[nH]nc2ncnc(O)c12 | ZINCng000001eIiQ | H23P100 | -28.69 |
CC(C)(C)n1nccc1NC(=O)C(=O)NC[C@H](O)c1ccoc1 | ZINCng000001a5R2 | H23P100 | -22.86 |
CC(C)=CCCC(=O)NC[C@@H]1CN(C(=O)[C@@H](O)C(C)C)CCO1 | ZINCng000006AEGz | H23P100 | -20.49 |
Cc1noc(C)c1NC(=O)C(=O)NCCOc1ccccc1N | ZINCng000001fb2I | H23P100 | -27.76 |
CCNC(=O)NNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 | ZINCng000001aVoT | H23P100 | -22.48 |
C=Cc1ccc(S(=O)(=O)N2CC(OC)(c3cnnn3C)C2)cc1 | ZINCng0000019Sma | H23P100 | -25.41 |
C#CCN(CC#C)CC(=O)Nc1ccc(N2CCOCC2)cc1 | ZINCng0000019GoR | H23P100 | -18.87 |
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