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SMILES,label |
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C#CCO,-0.23 |
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|
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,0.52 |
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|
C/C=C/[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C,-0.78 |
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C=C(C)C(=O)/C(=C\C(=O)O)OC,-0.79 |
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|
C=CCCCCCC,0.7400000033333334 |
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CC(=O)N1CCN(c2ccc(OCC3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,-0.63 |
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|
CC(=O)OCC(C)C,0.44999999666666674 |
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|
CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O,-1.17 |
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|
CC(C)(C)/[N+]([O-])=C\c1cc[n+]([O-])cc1,-0.38000000000000006 |
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|
CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1,-1.0 |
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CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,0.54 |
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CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C,0.51 |
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|
CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12,-1.1 |
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CC(C)NCC(O)COc1cccc2[nH]ccc12,-0.1 |
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|
CC(CF)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12,0.58 |
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|
CC(N)Cc1ccccc1,0.9300000033333333 |
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|
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.92 |
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|
CC1=NC(O)C(=O)Nc2ccc(Cl)cc21,0.61 |
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|
CC1CCN(CCC2CCN2S(=O)(=O)C2=CC(O)=CCC2)CC1,-0.89 |
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|
CCC(C)(C)C,1.0175 |
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|
CCC(C)CC,1.006 |
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|
CCC1(c2ccccc2)C(=O)NCNC1=O,-0.07 |
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|
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,-0.12875 |
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|
CCCCCCC,0.7909999990000001 |
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|
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC,-0.7 |
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|
CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C,-1.14 |
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|
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,0.0 |
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|
CCCN(CC1CC1)c1nc(C)nc2c1CCN2c1ccc(Cl)cc1Cl,-0.22 |
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|
CCN(CC)CC(=O)Nc1c(C)cccc1C,0.34 |
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|
CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1,1.51 |
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|
CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1,-1.15 |
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|
CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,-0.92 |
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|
CCc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N4CCC(N5CCCCC5)C4)C3)cc2)cc1,0.81 |
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|
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,1.53 |
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|
CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\CO)c(-c3ccncc3)[nH]2)cc1,-0.85 |
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|
CN(C)CCc1c[nH]c2ccc(O)cc12,-1.19 |
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|
CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1,0.6 |
|
|
CN(C)Cc1ccnc(-c2cccc(Nc3[nH]ccc3[N+](=O)[O-])c2)c1,-0.28 |
|
|
CN(C)c1ccc(-c2cccc(Nc3[nH]ccc3[N+](=O)[O-])c2)o1,-0.27 |
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|
CN(C)c1ccc(O)c(CNc2cccc3ccc(CO)nc23)c1,0.38 |
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|
CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,0.08 |
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|
CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)cc2)CC1,0.78 |
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|
CN1C(=O)CC[C@H]1c1cccnc1,-0.32 |
|
|
CN1CCC2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12,1.0 |
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|
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,-0.43 |
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|
CN1CCN2c3ccccc3Cc3ccccc3C2C1,0.99 |
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|
CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.5 |
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|
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCO,0.7 |
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|
CNCCC=C1c2ccccc2CCc2ccccc21,1.04 |
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|
COC(=O)[C@@H]1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)C[C@H]1C,-1.0 |
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|
COC1=C2O[C@H]3C(=O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@@]34CCN5C,0.57 |
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|
COCn1nc(-c2ccc(OC)cc2)nc1-c1cccc(CN(C)C)c1,1.38 |
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|
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,0.78 |
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|
COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC,0.23 |
|
|
COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1,-0.4 |
|
|
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,-0.07 |
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|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,-0.5 |
|
|
COc1cc2sc(C3CC3)nc2cc1CNC1CCCNC1c1ccccc1,0.62 |
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|
COc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)NCC2CCCO2)cc1,-0.32 |
|
|
COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,0.63 |
|
|
COc1ccc2c3c1OC1CC(O)C=C(CN(C)C2)C31,0.2 |
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|
COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,0.55 |
|
|
COc1cccc2c1C=[N+](c1ccc(C)cc1)CC2.[Br-],1.06 |
|
|
COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1,-1.4 |
|
|
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,-0.1 |
|
|
C[C@@H]1NC(=O)C2(CCCC2)NC1=O,-0.26 |
|
|
Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1,0.78 |
|
|
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,-0.52 |
|
|
Cc1ccc(CC2CNC(NCCCCc3ncc(Br)cc3C)NC2=O)cn1,-1.88 |
|
|
Cc1cccc(C)c1,0.2 |
|
|
Cc1cccc2c1Oc1ccccc1[C@@]1(O)CCN(C)C[C@@H]21,0.82 |
|
|
Cc1ccccc1C,0.4 |
|
|
Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)[nH]c1=O,-0.72 |
|
|
Cc1nc2c(c(-n3ccc(C(F)(F)F)n3)n1)CCN2c1ccc(Cl)cc1Cl,0.36 |
|
|
ClCC(Cl)Cl,-0.10000000000000002 |
|
|
Clc1ccc2c(c1)[C@H]1CNC[C@@H]1c1ccccc1O2,0.39 |
|
|
FC(F)(F)C(Cl)Br,0.26874999875 |
|
|
N#Cc1cc(C2=Nc3ccc(-c4ccccc4F)cc3NC(=O)C2)ccn1,-0.3 |
|
|
N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1,-0.7 |
|
|
NC(=O)N1c2ccccc2C2OC2c2ccccc21,-0.3 |
|
|
NC(=O)OCC(COC(N)=O)c1ccccc1,-0.19 |
|
|
NCCc1nc(-c2ccccc2)cs1,-1.3 |
|
|
NCCn1ncc2cc(Cl)c(Cl)cc21,0.11 |
|
|
NCc1c[n+]2ccccc2[nH]1,-1.4 |
|
|
NNCCc1ccccc1,-0.2 |
|
|
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1,-0.22 |
|
|
Nc1nccn2c(C3CCC3)nc(-c3ccc4ncccc4c3)c12,1.5 |
|
|
O=C(CF)NCCCCCC(=O)Nc1ccccc1,-0.51 |
|
|
O=C(NCCCCN1CCC(Nc2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1,1.18 |
|
|
O=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccccc1,-0.24 |
|
|
O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl,-0.3 |
|
|
O=C(O)COc1ccc(Cl)cc1Cl,0.15 |
|
|
O=C(O)c1ccccc1O,-1.1 |
|
|
O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1,-0.46 |
|
|
O=C1NCC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1,-0.66 |
|
|
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1O,0.61 |
|
|
O=c1[nH]c(C2=CC(N3CCC(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12,0.36 |
|
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,-0.15 |
|
|
OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.4 |
|
|
Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)c(F)c3)ccc2c1,0.92 |
|
|
[Ar],0.03 |
|
|
[Kr],-0.16 |
|
|
c1cncc([C@@H]2CCCN2)c1,0.32 |
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|
