smiles,score
C#CCCC(=O)c1ncc[nH]1,0.8187307530779818
CNC(=O)c1ccc(=O)[nH]c1,1.0
NNC(=O)c1ccc(Br)cc1,0.7985162187593771
C[S+]([O-])Cn1ccnc1C(=O)O,0.7985162187593771
Cc1cc(NC2=NC(=O)CS2)no1,0.7985162187593771
CCc1noc(C)c1C(=O)[O-],0.8187307530779818
CS(=O)(=O)c1ncc2cnccn12,0.7985162187593771
C[C@@H](C(=O)[O-])n1ccc(N)n1,0.8187307530779818
Nc1ccc(O)c(S(N)(=O)=O)c1,0.7985162187593771
CNC(=O)Cc1ccc(Br)s1,0.8187307530779818
O=c1ccc(O)nn1CCO,0.8187307530779818
C=C1N=CCC(=O)[C@H]1OC,0.8187307530779818
NNC(=O)c1ccc(Cl)cc1,0.7985162187593771
O=C([O-])C1(Cc2nccs2)CC1,0.798516218759377
CN(CC(=O)[O-])c1ccc(Cl)cn1,0.8187307530779818
CC[C@H]1C[C@@]1(C#N)C(=O)[O-],0.8824969025845955
O=C([O-])C1[NH+]=c2ccccc2=[NH+]1,0.8187307530779818
NCc1cccn1CC(=O)[O-],0.8824969025845955
CCOC(=O)[C@@H]1C[C@@H]1C#N,0.8187307530779818
Nc1ccn(CCC(=O)[O-])n1,0.8187307530779818
C[C@H](Sc1nc(=O)cc[nH]1)C(=O)[O-],0.7985162187593771
NC(=O)[C@H]([NH3+])c1cc(Br)cs1,0.8187307530779818
CC(=O)C1=C([O-])NC(CCl)=NC1,0.9753099120283328
C=C(C)c1c(Cl)[nH]c(=O)[nH]c1=O,0.9048374180359596
CNC(=O)c1cc(C)on1,0.8824969025845955
CCOC(=O)c1ccc[nH]1,0.8187307530779818
O=C(O)c1cc(C2CC2)n[nH]1,1.0
CC1=C(CC=O)NC([O-])=NC1Br,0.9753099120283328
COc1cncc(CO)c1,0.8187307530779818
OCc1nc2c(O)cccc2[nH]1,0.8824969025845955
COC(=O)c1nccn1C,0.8824969025845955
C[C@@H](C(=O)[O-])n1ncccc1=O,0.8187307530779818
NS(=O)(=O)Nc1ccc(Br)cc1,0.8187307530779818
C#CC[C@H](NC(C)=O)C(=O)[O-],0.8187307530779818
Cc1cncc(S(=O)(=O)[O-])c1C,0.7985162187593771
COC(=O)c1cnc(N)cc1Cl,0.9048374180359596
NC(=O)c1cccc(N)c1,0.8824969025845955
*CC(*)C(=O)OCCSCC#N,0.7985162187593771
Nc1ccc(S(N)(=O)=O)cc1I,0.8187307530779818
COc1cc(Br)ccc1N,0.7985162187593771
N[C@H](Cc1cc(Cl)cs1)C(=O)[O-],0.8187307530779818
CCOC(=O)c1cnn(C)c1Br,0.8187307530779818
COC(=O)/C=C/c1c[nH]cn1,1.0
Nc1ccc2c(c1)B(O)OC2,0.9048374180359596
O=C(NO)Nc1ccc(O)cc1,0.8824969025845955
COC(=O)c1cc(Cl)ncc1N,0.9048374180359596
COC(=O)c1cc(N)[nH]c(=O)c1,0.8824969025845955
CCn1nc(C(=O)[O-])cc1C,0.8824969025845955
CNC(=O)Oc1cccc(Cl)c1,0.7985162187593771
COc1c(N)cccc1Cl,0.7985162187593771
C[C@H](/C=C/C(=O)[O-])n1cncn1,0.8824969025845953
Cc1nc(CO)ncc1C(=O)[O-],0.8187307530779818
COc1cnc2c(c1)CNC2=O,0.8824969025845955
OCc1cn2c(Br)cccc2[nH+]1,0.7985162187593771
CS(=O)(=O)NCc1ccc(Br)s1,0.7985162187593771
Nc1cc(-c2ccco2)[nH+]o1,0.8824969025845955
N/N=C/c1ccc([N+](=O)[O-])cc1,0.8187307530779818
COC(=O)c1ccc(C)[nH]1,0.8187307530779818
COc1ccc2c(n1)C(=O)NC2,0.8824969025845955
Cc1ccc(N)c([N+](=O)[O-])c1,1.0
Nc1cc(-c2ccco2)[nH+][nH]1,0.8187307530779818
CCOc1ccc(I)cn1,0.7985162187593771
CCOC(=O)c1cn[nH]c1,0.8824969025845955
Cc1[nH+]cc2c(=O)[nH]ccn12,0.8187307530779818
C[C@H]1C[C@@H]1c1onc(N)c1I,0.7985162187593771
COC(=O)Cn1c(C)nc(Cl)c1Cl,0.9048374180359596
Brc1ccc(C2OCCO2)nc1,0.7985162187593771
N[C@H](Cc1cncnc1)C(=O)[O-],0.8824969025845955
NS(=O)(=O)Nc1ccc(I)cc1,0.8187307530779818
COC(=O)c1c[nH+]ccc1N,0.8824969025845955
CC(=O)Nc1ccc(Cl)cn1,0.7985162187593771
C[C@H]1C[C@]1(O)c1csnn1,0.7985162187593771
Cc1cc(=O)n(C)cc1I,0.7985162187593771
C[C@H](O)c1cccc(Br)n1,0.7985162187593771
Cc1noc2cc(N)ccc12,0.8187307530779818
CCc1[nH]nc(C(=O)O)c1F,0.7985162187593771
O=C([O-])CCCn1cccn1,0.8824969025845955
O=C(O)CCc1cncc(F)c1,0.7985162187593771
O=c1ccc(=O)n2n1CC(O)C2,0.8824969025845955
Nc1ncc2c(n1)COCC2=O,0.8187307530779818
Cc1cc(=O)oc2[nH]nc(C)c12,0.8824969025845955
COc1ccc2nc[nH]c2c1,0.8187307530779818
C[C@H](O)c1cccnc1Cl,0.7985162187593771
NC(=O)c1cc(I)ccc1N,0.7985162187593771
COc1cc[nH+]c2[nH]cc(I)c12,0.7985162187593771
CC1=C(CCC(=O)Cl)[SH]=C([O-])N=N1,0.9048374180359596
CC(=O)c1ccn(S)c1C[O-],0.9048374180359596
COc1c[nH]c(CO)c(I)c1=O,0.7985162187593771
NC(=O)c1ccccc1C(N)=O,0.8824969025845955
Nc1nc2c(s1)C(=O)CCC2,0.9048374180359596
COc1nsc2ccc(N)cc12,0.798516218759377
Nc1cc2c(cc1N)OCO2,1.0
COc1cc(C#N)cc(N)c1[O-],0.8187307530779818
CNS(=O)(=O)c1cc(F)ccc1F,0.7985162187593771
O=C(C[n+]1ccccc1)NO,0.8824969025845953
Cc1cccnc1S(N)(=O)=O,0.9048374180359596
COCc1ccc(Br)cn1,0.7985162187593771
C=Cn1ccc(C(=O)OC)n1,1.0
[NH3+][C@H](CC(=O)[O-])c1cccs1,0.7985162187593771
Cc1cc(S(=O)(=O)[O-])ccc1N,0.7985162187593771
CCOC(=O)c1nc(Br)sc1C,0.8824969025845955
CSCn1ccnc1C(=O)O,0.9048374180359596
NC(C(=O)O)c1cccc(Br)c1,0.7985162187593771
O=C([O-])CNCc1ccsc1,0.9048374180359596
Cc1cccn2cc([O-])[nH+]c12,0.8187307530779818
Cc1ccc(S(N)(=O)=O)cc1F,0.8824969025845955
Cc1ccnc(Cl)c1C(N)=O,0.7985162187593771
CCOC(=O)c1ncncc1Br,0.9048374180359596
CNC(=O)c1cc(OC)cs1,0.798516218759377
Nc1ccc(C(=O)NO)cc1,1.0
Ic1cnn([C@@H]2CCOC2)c1,0.7985162187593771
NC(=[NH2+])c1cccc(O)c1,0.8187307530779818
CN(N=O)c1cc(O)ccc1O,0.8824969025845955
Cc1cc(C(=O)[O-])ccc1N,0.8187307530779818
COC(=O)[C@H](c1c[nH+]c[nH]1)C(F)(F)F,0.7985162187593771
COc1nc2c(cc1F)CC(=O)N2,0.7985162187593771
O=C([O-])c1cc(C2CC2)[nH]n1,0.8824969025845955
[NH3+][C@H](C(=O)[O-])[C@H]1C[C@H]1C(F)(F)F,0.7985162187593771
C=C([O-])CC1N=CN=C1C[O-],1.0
NC(=O)c1ccc(N)c(Br)c1,0.798516218759377
Cn1ncc(Br)c1CCC(=O)[O-],0.9753099120283328
O=C([O-])C1CN(c2[nH+]ccs2)C1,0.9753099120283328
NS(=O)(=O)c1ccc2[nH]cnc2c1,0.7985162187593771
NC(=[NH2+])c1ccc(C(=O)[O-])cc1,0.8824969025845955
NC(=O)CNc1ccncc1Cl,0.7985162187593771
CNc1ccc([N+](=O)[O-])cc1,1.0
CCOC(=O)c1cccnc1Cl,0.7985162187593771
Cc1cc(F)cnc1CC(=O)O,0.7985162187593771
NP(N)(=O)Oc1ccccc1,0.7985162187593771
Cn1c(C(F)(F)F)ccc(N)c1=O,0.7985162187593771
[H]/N=c1\o[nH]cc1C(=O)OCC,0.8187307530779818
CNS(=O)(=O)c1ccc(F)cc1,0.8824969025845955
NC(=[Se])c1ccc(S(N)(=O)=O)cc1,0.9048374180359596
CC(=O)Nc1cc(Br)ccc1O,0.7985162187593771
COc1ccncc1OC,0.8187307530779818
OCCNc1cccc(F)n1,0.7985162187593771
O=C1CCCN1c1nc(Br)cs1,0.8187307530779818
O=C1O[C@@H](C(Cl)(Cl)Cl)N2CCC[C@@H]12,0.8187307530779818
CCCn1ncc(Br)c1C(=O)[O-],0.9753099120283328
Nc1cc(Cl)ccc1S(N)(=O)=O,0.8187307530779818
Cc1c(C(=O)[O-])cc[nH+]c1N,1.0
NC(=O)c1cc(O)ccc1N,1.0
NCc1cc2c(cc1Cl)OCO2,0.7985162187593771
CO[C@H](C)c1ncc(I)c(Cl)n1,0.8824969025845955
NC(=O)c1cc(N)cc(Br)c1,0.798516218759377
Cc1nn(C)cc1[C@H]([O-])C(Cl)(Cl)Cl,0.8187307530779818
NS(=O)(=O)[N-]Cc1cc(F)ccc1Br,0.8187307530779818
N[C@@H]1C=CC=C(C(=O)O)C1,0.8187307530779818
OCC1=CN=N[C@H]1c1cccs1,0.798516218759377
CCOc1cc([O-])ccn1,0.8824969025845955