smiles,score
Cc1nc(CNS(=O)(=O)c2cc(F)cc(F)c2)cs1,0.645648526427892
O=C(NNC(=O)C1CC1)c1c(O)cc(F)cc1F,0.635638673826052
CCOC(=O)c1sc(NC)nc1C(F)(F)F,0.6872892787909721
Cc1cc([C@H]([NH3+])C(=O)[O-])ccc1F,0.6065306597126334
C[C@@H](O)c1ccn(CCOC(F)(F)F)c1,0.6065306597126334
Cc1[nH]c2cccc([N+](=O)[O-])c2c1C,0.5609491608144709
Cc1cccc(N2C(=O)CCC2=O)n1,0.5609491608144708
*/C=C(/*)CNS(=O)(=O)c1ccc(C)cc1,0.5352614285189903
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(F)(F)F,0.676633846161729
COC(=O)c1c(C)[nH]c2c1C(=O)CC2,0.5028315779709409
COc1ccsc1C(=O)NCc1c[nH]cn1,0.569782824730923
Cc1cc(Br)oc1C(=O)NNc1cccnc1Cl,0.5028315779709409
CCOCC(=O)Nc1ccc(F)c(F)c1,0.7202729799554398
NS(=O)(=O)c1ccc(Nc2ncsc2Cl)cc1,0.5028315779709409
COC(=O)c1ccc(Cl)c(NC(C)=O)c1,0.569782824730923
O=C(COc1ccc(F)cc1)NN1C(=O)CSC1=S,0.5609491608144708
CC[C@H](N)COc1cnc(Cl)c(Br)c1,0.5269629692433709
CC(C)=NNC(=O)c1ccc(Cl)cc1Cl,0.569782824730923
CNC(=O)COC(=O)c1ccc(F)c(F)c1,0.645648526427892
NS(=O)(=O)c1ccc(-c2cccnc2)cc1,0.5269629692433709
CC/C(=N/O)C(=O)c1ccc(Br)cc1,0.5269629692433709
O=C(CCS)Nc1cccc([N+](=O)[O-])c1,0.6065306597126334
COc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1O,0.5028315779709409
Cc1ccc(O)c(C(=O)Nc2ncc(Cl)s2)c1,0.5269629692433709
COc1ccc(/C=N\NC(=O)O)cc1,0.5609491608144708
OC[C@@H]1O[C@H](n2cnc3c(O)ncnc32)C=C1F,0.5352614285189903
c1ccc2c(c1)OC(C1=NCCN1)O2,0.5609491608144708
O=Cc1c(N2CCCC2)nc2sccn12,0.5269629692433709
Nc1ccn([C@H]2C=C[C@@H](CO)O2)c(=O)n1,0.5609491608144708
CC(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])s1,0.5028315779709409
CCn1c(S)nnc1-c1ccoc1C,0.5352614285189903
COC(=O)CNC(=O)c1ccccc1F,0.645648526427892
O=C(O)CCSc1nnc(-c2cccc(Cl)c2)o1,0.5028315779709409
COc1ccc(F)cc1C1NC(=O)NC1=O,0.645648526427892
CC1(c2cc(Cl)ccc2Cl)COC(N)=N1,0.569782824730923
C=CCNC1=Nc2cc(Cl)c(Cl)cc2S(=O)(=O)N1,0.569782824730923
CC(C(=O)O)c1cccn(C(F)F)c1=O,0.635638673826052
OC[C@H]1C=C(F)[C@@H](n2cnc3c(O)ncnc32)O1,0.5352614285189903
Nc1cc(O)nc(SCc2ccc(Cl)cc2)n1,0.5028315779709409
O=[N+]([O-])c1cccc(OC/C=C/CS)c1,0.5269629692433709
Cn1ccs/c1=N\C(=O)c1ccccc1F,0.5352614285189903
C[C@@](O)(CSc1ccc(N)c(F)c1)C(=O)[O-],0.645648526427892
CCn1c(O)cc(C)c(C#N)c1=O,0.5352614285189903
C[C@H](Oc1ccccc1Cl)C(=O)NN,0.645648526427892
NC1CCS(=O)(=O)c2ccc(Br)cc21,0.5609491608144708
N#CCSCC(=O)Nc1ccc(Cl)cc1,0.5269629692433709
CN1C(=O)CC[C@@H](Nc2ncc(Cl)cc2F)C1=O,0.569782824730923
O=S(=O)(/N=C(\[O-])c1ccsc1)N1CCCC1,0.6065306597126334
Nc1cc(C(=O)OCCF)ccc1Cl,0.6065306597126334
Cc1ccc(Cl)cc1N1C(=O)CSCC1=O,0.5269629692433709
Cc1ccc2c(=O)n(C)c(=O)n(C)c2n1,0.5609491608144708
O=[N+]([O-])c1cccc(C2N3CCCN23)c1,0.5609491608144708
Cn1cnc2cc(OC(=O)CCl)ccc21,0.5609491608144709
Cc1cc(C(=O)NC2=NCCS2)cs1,0.5609491608144708
C/[N+]([O-])=C\c1ccc2cccc(O)c2n1,0.5028315779709409
C=C(C)n1c(=O)n(C(C)=O)c2cc(Br)cnc21,0.5028315779709409
NS(=O)(=O)CC/N=C/c1ccc(O)cc1,0.5028315779709409
NS(=O)(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F,0.5269629692433709
O=c1ccn(C2C[C@@H](I)[C@@H](CO)O2)c(=O)[nH]1,0.5028315779709409
O=c1[nH]c(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F,0.569782824730923
Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1Br,0.5609491608144708
CC(=O)OCc1csc(/C=N/NC(N)=S)c1,0.6065306597126334
Cc1cc(O)nc(SCC(N)=O)c1C#N,0.5269629692433709
O=[N+]([O-])c1ccc2c(c1)CNC(CF)C2,0.7202729799554398
CSc1sc(C(N)=O)c2c1-c1snnc1CC2,0.5269629692433709
O=c1sn(-c2ccccc2)c(=O)n1CCCl,0.6065306597126334
CC(c1cc2cccnc2o1)N(O)C(N)=O,0.5352614285189903
CCOC(=S)c1ncn2c1N=C(S)CC2,0.5609491608144708
CCn1c(S)nnc1-c1ccccc1O,0.5269629692433709
Cc1cccc(/C=C2\C(=O)ON=C2CCl)n1,0.5028315779709409
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCC1,0.569782824730923
CC(c1cc2cccnc2s1)N(O)C(N)=O,0.569782824730923
CC(C(=O)O)c1ccn(C(F)F)c(=O)c1,0.635638673826052
CN(C)c1cccc(C(=O)NO)c1,0.5028315779709409
CC(O)(C(=O)Nc1ccccc1)C(F)(F)F,0.7202729799554398
N=C(N)NS(=O)(=O)Cc1ccccc1,0.5352614285189903
Cc1ccc(C(C)([N+](=O)[O-])[N+](=O)[O-])cc1,0.5028315779709409
COC(=O)c1n[nH]c2cc(C)ccc12,0.5609491608144709
CC1(C)SC(N/N=C/c2cccs2)=NC1=O,0.5352614285189903
Fc1cccc(OC[C@@H]2CCN2)c1,0.5028315779709409
CSc1ncc(-c2sc(NC(C)=O)nc2C)o1,0.5609491608144708
Nc1nc(=O)n([C@H]2CS[C@@H](CO)O2)cc1I,0.5609491608144708
Cc1cccc2c1/C(=N/O)C(=O)N2C,0.5609491608144709
Brc1ccc(OC[C@@H]2CCN2)cn1,0.5269629692433709
COc1cccc(/C=N/NC(N)=S)c1,0.5352614285189903
O=c1[nH]c(=O)n(CCc2ccccc2F)nc1O,0.5609491608144708
O=[N+]([O-])c1ccc2[nH]c(CCCO)nc2c1,0.5352614285189903
O=C(COc1ccc(Cl)cc1Br)NC1CC1,0.5028315779709409
CNC(=O)c1ccc(C(=O)NO)cc1,0.5609491608144708
Cc1cc(NC(=O)CSCC(F)(F)F)c[nH]c1=O,0.6872892787909721
NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0.5028315779709409
CCCc1nc2nc(O)c(O)nc2cc1Cl,0.635638673826052
Cc1cccc2oc(CNCC(F)(F)F)nc12,0.5609491608144709
Cc1occc1C(=O)Nc1cccnc1,0.5028315779709409
NC(=O)NCCc1ccc(Cl)cc1,0.5609491608144709
CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,0.6872892787909722
C#CCNc1ccc(S(N)(=O)=O)cc1,0.5971272734216274
O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Br)cc3Cl)[C@H]2C1,0.5352614285189902
C[C@@H]1CN(c2nc(Br)cs2)C[C@@H]1C(=O)[O-],0.645648526427892
Cc1noc(NS(=O)(=O)c2ccccc2F)c1C,0.5352614285189903
Nc1nc(=O)n([C@@H]2CC[C@H](CO)S2)cc1F,0.5971272734216274
Cc1cn([C@H]2C=C(F)[C@H](CO)O2)c(=O)nc1O,0.5609491608144708
COC(=O)c1cc(N)c2ncccc2c1,0.5028315779709409
CCCSc1nc(=O)cc(CC(=O)[O-])[nH]1,0.5971272734216274
O=S(=O)(Cc1ccccc1)Cc1cnc(Cl)s1,0.5352614285189903
Cc1cc(C(=O)CCl)c(C)n1-c1ccon1,0.5352614285189903
Cc1ccc(Cl)cc1[C@H]1COC(N)=N1,0.569782824730923
CCC(=O)Nc1ccc(Br)c(N)c1,0.5269629692433709
COC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0.6065306597126334
CC(=O)NC(C)c1ccc(Cl)c(Cl)c1,0.5028315779709409
COCC(=O)Nc1nnc(-c2cccs2)s1,0.569782824730923
CC(CC(=O)O)CC(=O)Nc1nncs1,0.5269629692433709
Oc1ncc(Cc2cccc(Cl)c2)c(O)n1,0.5028315779709409
CS(=O)(=O)Nc1cc(-c2ccncc2)cnc1Cl,0.5269629692433709
CS/C(=C\[N+](=O)[O-])Nc1ccc(OC(F)(F)F)cc1,0.676633846161729
O=[N+]([O-])c1ccc2c(c1)CN[C@@H](C(F)(F)F)C2,0.7202729799554398
NCCSc1nc2ccccc2o1,0.5028315779709409
O=c1nc(O)ccn1[C@@H]1S[C@H](CO)C=C1F,0.6872892787909722
O=[N+]([O-])c1cc(C(F)(F)F)ccc1SCC(O)CO,0.5352614285189903
O=C(Nc1cc(F)c(F)cc1F)[C@@H]1CCCS1,0.569782824730923
NC1=N[C@@H](Cc2cccc(C(F)(F)F)c2)CO1,0.5609491608144708
CS/C(=C/[N+](=O)[O-])Nc1ccc(O)cc1,0.6065306597126334
O=C(Nc1cc(Cl)ccc1O)c1ccc[nH]1,0.5028315779709409
O=c1nc(NO)c(F)cn1[C@@H]1CS[C@H](CO)O1,0.569782824730923
O/N=C1/CC(O)(C(F)(F)F)Oc2ccccc21,0.5028315779709409
CN1C(=O)N/C(=C\c2ccccc2)C1=O,0.5028315779709409
O=C(CC1Sc2c(Br)cccc2NC1=O)NO,0.5609491608144708
OC[C@H]1C=C(F)[C@@H](n2cnc3c(O)nc(F)nc32)S1,0.5028315779709409
CCc1n[n-]c([S@](=O)Cc2ccccc2F)n1,0.5269629692433709
Nc1ccn(C2[Se][C@H](CO)[C@@H](O)[C@@H]2F)c(=O)n1,0.5352614285189903
N#CSCC(=O)CC(=O)N[C@H]1CCOC1=O,0.5269629692433709
NCCNC(=O)c1ccccc1Br,0.5269629692433709
C[C@@](O)(C(=O)Nc1ccccc1Cl)C(F)(F)F,0.7202729799554398
Cc1cc(NS(=O)(=O)c2ccc(O)cc2)no1,0.5028315779709409
O=C1C(Cl)=CCCN1C(=O)c1cccnc1,0.5028315779709409
O=C(C1CC1(F)F)N1CC2CC(C1)N2,0.635638673826052
O=C(Cn1cnnc1)c1ccc(O)c(O)c1,0.5028315779709409
C/C=C(\NC(=O)C1CC1(F)F)C(=O)O,0.5352614285189903
C[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O,0.5028315779709409
CN1C(=O)/C(=C\c2cccc(=O)[nH]2)NC1=S,0.5352614285189903
CON(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1F,0.5028315779709409
O=C1CCCN(c2ccccc2Cl)N1,0.569782824730923
CNCC(O)c1ccc(O)c(O)c1F,0.5609491608144708
Cc1c(I)cccc1C(=O)NOCC(N)=O,0.569782824730923
O=S(=O)(Cc1ccccc1Cl)Nn1cnnc1,0.5269629692433709
Cc1cccc(Cl)c1NC(=O)C(C)(O)C(F)(F)F,0.569782824730923
O=C([O-])[C@@H]1[NH2+]CC[C@H]1c1cc(F)c(F)c(F)c1,0.6065306597126334
C/C(=N\NC(N)=S)c1ccc([N+](=O)[O-])cc1,0.5269629692433709
Cc1ccc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)c1,0.569782824730923
CNC1=N[C@@H]2C[C@H](O)[C@@H](C(F)F)O[C@@H]2S1,0.645648526427892