p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
COc1ccc(-c2ccccc2NCCCn2cnc(C)c2)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.66843 |
COc1ccc(-c2cccc(C)c2NCCCn2ccnc2C)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.600939 |
COc1ccc(-c2ccc(C)cc2NCCCn2cnc(C)c2)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.627869 |
Cc1nccn1CCCNc1ccc(C(C)C)cc1-c1cccc(F)c1 | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.696707 |
COc1ccc(-c2cccc(C)c2NCCCn2ccnc2)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.625 |
COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.59472 |
Cn1nnc2ccccc21 | CCCCCCCn1nnc2ccccc21 | c1ccc2[nH]nnc2c1 | 0.630556 |
COc1ccc(-c2cc(C(C)C)ccc2NCCCn2ccnc2)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.626645 |
C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O | COc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.626058 |
COc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC | C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.627288 |
C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O | COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.651327 |
COc1ccc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c1 | C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.602041 |
COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1 | C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.683398 |
COc1ccc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1 | COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.766667 |
COc1ccc(O)c(C(=O)/C=C/c2c(OC)cccc2OC)c1 | COc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.764595 |
COc1ccc(/C=C/C(=O)c2cc(OC)ccc2O)cc1 | COc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.826087 |
COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1 | COc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.780538 |
COc1ccc(C(=O)/C=C/c2c(OC)cccc2OC)c(O)c1 | COc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.719397 |
COc1ccc(/C=C/C(=O)c2cc(OC)ccc2O)cc1 | COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(O)c1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.76875 |
COc1ccc(O)c(C(=O)/C=C/c2c(OC)cccc2OC)c1 | COc1cccc(/C=C/C(=O)c2ccccc2O)c1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.731343 |
COc1ccc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1 | COc1cccc(/C=C/C(=O)c2ccccc2O)c1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.760085 |
COc1ccc(C(=O)/C=C/c2c(OC)cccc2OC)c(O)c1 | COc1cccc(/C=C/C(=O)c2ccccc2O)c1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.72807 |
COc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC | COc1cccc(/C=C/C(=O)c2ccccc2O)c1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.741201 |
COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(O)c1 | COc1cccc(/C=C/C(=O)c2ccccc2O)c1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.795556 |
COc1ccc(O)c(C(=O)/C=C/c2c(OC)cccc2OC)c1 | C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.682624 |
COc1ccc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1 | C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.61809 |
COc1ccc(/C=C/C(=O)c2cc(OC)ccc2O)cc1 | C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.607914 |
COCc1ccc(-c2cc(C#N)cc(C3(C(C)C)C(C#N)=C(N)Oc4n[nH]c(C)c43)c2)s1 | CC(C)C1(c2cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c2)C(C#N)=C(N)Oc2n[nH]cc21 | C1=CC(c2cccc(-c3cccs3)c2)c2c[nH]nc2O1 | 0.939819 |
COc1ccc(-c2cc(C#N)cc(C3(C(C)C)C(C#N)=C(N)Oc4n[nH]c(C)c43)c2)s1 | CC(C)C1(c2cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c2)C(C#N)=C(N)Oc2n[nH]cc21 | C1=CC(c2cccc(-c3cccs3)c2)c2c[nH]nc2O1 | 0.941767 |
COc1ccc(C(=O)/C=C/c2c(OC)cccc2OC)c(O)c1 | C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O | O=C(/C=C/c1ccccc1)c1ccccc1 | 0.748582 |
Cc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl | CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O | c1ccc(OCCCOc2cncnc2)cc1 | 0.698113 |
Cn1nnc2ccccc21 | CCCCCCn1nnc2ccccc21 | c1ccc2[nH]nnc2c1 | 0.634078 |
CCCCCCn1nc2ccccc2n1 | Cn1nc2ccccc2n1 | c1ccc2n[nH]nc2c1 | 0.688716 |
Cn1nc2ccccc2n1 | CCCCCCCn1nc2ccccc2n1 | c1ccc2n[nH]nc2c1 | 0.680769 |
CCOCCCSc1nc2[nH]cnc2c(=O)[nH]1 | CCCCCCSc1nc2c(=O)[nH]c(O)nc2[nH]1 | O=c1[nH]cnc2[nH]cnc12 | 0.708688 |
COCCCCSc1nc2[nH]cnc2c(=O)[nH]1 | CCCCCCSc1nc2c(=O)[nH]c(O)nc2[nH]1 | O=c1[nH]cnc2[nH]cnc12 | 0.730104 |
CCCOCCSc1nc2[nH]cnc2c(=O)[nH]1 | CCCCCCSc1nc2c(=O)[nH]c(O)nc2[nH]1 | O=c1[nH]cnc2[nH]cnc12 | 0.708191 |
CCCCCn1cc(COc2ccc3ccccc3c2)nn1 | CC(C)n1cc(COc2ccc3cc(Br)ccc3c2)nn1 | c1ccc2cc(OCc3c[nH]nn3)ccc2c1 | 0.78913 |
C=CCn1cc(COc2ccc3ccccc3c2)nn1 | CC(C)n1cc(COc2ccc3cc(Br)ccc3c2)nn1 | c1ccc2cc(OCc3c[nH]nn3)ccc2c1 | 0.812357 |
CC(C)(C)c1cc(Cn2cc(CCCN)nn2)cc(C(C)(C)C)c1 | NCCCc1cn(Cc2ccccc2)nn1 | c1ccc(Cn2ccnn2)cc1 | 0.8 |
NCCc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 | NCCCc1cn(Cc2ccccc2)nn1 | c1ccc(Cn2ccnn2)cc1 | 0.689873 |
NCCCc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 | NCCCc1cn(Cc2ccccc2)nn1 | c1ccc(Cn2ccnn2)cc1 | 0.8 |
CC(C)(C)c1cc(Cn2cc(CCN)nn2)cc(C(C)(C)C)c1 | NCCCc1cn(Cc2ccccc2)nn1 | c1ccc(Cn2ccnn2)cc1 | 0.688421 |
CC(C)(C)c1cc(Cn2cc(CCCN)nn2)cc(C(C)(C)C)c1 | CN(C)CCCc1cn(Cc2ccccc2)nn1 | c1ccc(Cn2ccnn2)cc1 | 0.774947 |
NCCc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 | CN(C)CCCc1cn(Cc2ccccc2)nn1 | c1ccc(Cn2ccnn2)cc1 | 0.67623 |
NCCCc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 | CN(C)CCCc1cn(Cc2ccccc2)nn1 | c1ccc(Cn2ccnn2)cc1 | 0.782516 |
CC(C)(C)c1cc(Cn2cc(CCN)nn2)cc(C(C)(C)C)c1 | CN(C)CCCc1cn(Cc2ccccc2)nn1 | c1ccc(Cn2ccnn2)cc1 | 0.668024 |
CN(C)CCc1cn(Cc2ccccc2)nn1 | CC(C)(C)c1cc(Cn2cc(CCN)nn2)cc(C(C)(C)C)c1 | c1ccc(Cn2ccnn2)cc1 | 0.759825 |
NCCc1cn(Cc2ccccc2)nn1 | CC(C)(C)c1cc(Cn2cc(CCN)nn2)cc(C(C)(C)C)c1 | c1ccc(Cn2ccnn2)cc1 | 0.787671 |
NCCCc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 | CC(C)(C)c1cc(Cn2cc(CCN)nn2)cc(C(C)(C)C)c1 | c1ccc(Cn2ccnn2)cc1 | 0.707457 |
N=C(N)NCCCc1cn(Cc2ccccc2)nn1 | CC(C)(C)c1cc(Cn2cc(CCN)nn2)cc(C(C)(C)C)c1 | c1ccc(Cn2ccnn2)cc1 | 0.653465 |
N=C(N)NCCc1cn(Cc2ccccc2)nn1 | CC(C)(C)c1cc(Cn2cc(CCN)nn2)cc(C(C)(C)C)c1 | c1ccc(Cn2ccnn2)cc1 | 0.738397 |
CCC(C)NCc1ccc(-c2ccc(F)c(Cl)c2)o1 | CN(C)CCCNc1ccc(-c2cc(Cl)ccc2F)o1 | c1ccc(-c2ccco2)cc1 | 0.530347 |
CN(C)CCCNc1ccc(-c2cc(Cl)cc(Cl)c2)o1 | CN(C)CCNCc1ccc(-c2ccc(F)c(Cl)c2)o1 | c1ccc(-c2ccco2)cc1 | 0.512618 |
CN(C)CCCNc1ccc(-c2cc(Cl)cc(Cl)c2)o1 | CCC(C)NCc1ccc(-c2ccc(F)c(Cl)c2)o1 | c1ccc(-c2ccco2)cc1 | 0.5125 |
CN(C)CCCNc1ccc(-c2ccc(Cl)c(Cl)c2)o1 | CCC(C)NCc1ccc(-c2ccc(F)c(Cl)c2)o1 | c1ccc(-c2ccco2)cc1 | 0.524845 |
CC(C)n1cc(COc2ccc3ccccc3c2)nn1 | CCCCCn1cc(COc2ccc3cc(Br)ccc3c2)nn1 | c1ccc2cc(OCc3c[nH]nn3)ccc2c1 | 0.784783 |
CC(C)n1cc(COc2ccc3ccccc3c2)nn1 | C=CCn1cc(COc2ccc3cc(Br)ccc3c2)nn1 | c1ccc2cc(OCc3c[nH]nn3)ccc2c1 | 0.819222 |
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1 | N#Cc1ccccc1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1 | c1ccc(OCc2cccc(-c3ccccc3)c2)cc1 | 0.580848 |
COc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)C(C)(C)C(=O)O)cc3)c2)c(C)c1 | N#Cc1ccccc1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1 | c1ccc(OCc2cccc(-c3ccccc3)c2)cc1 | 0.80261 |
Cc1cn(CCCNc2ccccc2-c2ccc(F)cc2)cn1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.675466 |
Cc1cccc(NCCCn2ccnc2C)c1-c1ccc(F)cc1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.646307 |
Cc1ccc(-c2ccc(F)cc2)c(NCCCn2cnc(C)c2)c1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.692192 |
Cc1ccc(-c2ccc(F)cc2)c(NCCCn2ccnc2C)c1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.628613 |
Cc1nccn1CCCNc1ccccc1-c1cccc(F)c1 | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.701518 |
COc1ccc(-c2ccc(C)cc2NCCCn2ccnc2C)cc1OC | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.674141 |
COc1ccc(-c2ccc(C)cc2NCCCn2ccnc2)cc1OC | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.680124 |
COc1ccc(-c2cc(C(C)C)ccc2NCCCn2ccnc2C)cc1OC | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.643466 |
COc1ccc(-c2cc(C(C)C)ccc2NCCCn2ccnc2)cc1OC | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.647059 |
Fc1cccc(-c2ccccc2NCCCn2ccnc2)c1 | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.715302 |
COc1ccc(-c2cccc(C)c2NCCCn2ccnc2C)cc1OC | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.65093 |
Cc1nccn1CCCNc1ccc(C(C)C)cc1-c1cccc(F)c1 | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.710324 |
Fc1ccc(-c2c(F)cccc2NCCCn2ccnc2)cc1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.593123 |
Fc1cccc(-c2ccccc2NCCCn2ccnc2)c1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.589666 |
C=CCN(C(=O)Cn1c(SCc2ccc(F)cc2)nc2ccncc21)c1ccccc1 | CC[C@@H](C(=O)Nc1ccccc1OC)n1c(SCc2ccc(C)cc2)nc2ccncc21 | O=C(Cn1c(SCc2ccccc2)nc2ccncc21)Nc1ccccc1 | 0.823799 |
Cc1cccc(C(C)(C)C)c1NC(=O)Cn1c(Cc2ccccc2)nc2ccccc21 | COc1ccc(OC)c(Cc2nc3ccccc3n2CC(=O)Nc2cc(C(C)C)ccc2C)c1 | O=C(Cn1c(Cc2ccccc2)nc2ccccc21)Nc1ccccc1 | 0.866093 |
C=CCN(C(=O)Cn1c(SCc2ccc(F)cc2)nc2ccncc21)c1ccccc1 | Cc1c(Cl)cccc1NC(=O)Cn1c(SCc2ccccc2F)nc2ccncc21 | O=C(Cn1c(SCc2ccccc2)nc2ccncc21)Nc1ccccc1 | 0.867879 |
C=CCN(C(=O)Cn1c(SCc2ccc(F)cc2)nc2ccncc21)c1ccccc1 | COc1ccc(NC(=O)Cn2c(SCc3ccc(C)cc3)nc3ccncc32)c(OC)c1OC | O=C(Cn1c(SCc2ccccc2)nc2ccncc21)Nc1ccccc1 | 0.831787 |
C=CCN(C(=O)Cn1c(SCc2ccc(F)cc2)nc2ccncc21)c1ccccc1 | COc1ccc(NC(=O)Cn2c(SCc3cc(C)ccc3C)nc3ccncc32)c(OC)c1OC | O=C(Cn1c(SCc2ccccc2)nc2ccncc21)Nc1ccccc1 | 0.822323 |
Cc1nccn1CCCNc1ccccc1-c1cccc(F)c1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.602056 |
Cc1cn(CCCNc2cccc(F)c2-c2ccc(F)cc2)cn1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.657593 |
Cc1cccc(NCCCn2ccnc2)c1-c1ccc(F)cc1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.642647 |
Cc1nccn1CCCNc1cccc(F)c1-c1ccc(F)cc1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.603329 |
Cc1cn(CCCNc2ccccc2-c2cccc(F)c2)cn1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.668693 |
Cc1nccn1CCCNc1ccccc1-c1ccc(F)cc1 | COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.603577 |
COc1ccc(-c2cccc(C)c2NCCCn2ccnc2)cc1OC | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.65288 |
COc1ccc(-c2ccccc2NCCCn2ccnc2)cc1OC | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.627172 |
COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C(F)(F)F)o2)c1 | CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 | O=C1/C(=C\c2ccc(-c3ccccc3)o2)C=NN1c1ccccc1 | 0.908517 |
C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(Cl)c(C(=O)O)c4)N=C3C)o2)ccc1Cl | CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 | O=C1/C(=C\c2ccc(-c3ccccc3)o2)C=NN1c1ccccc1 | 0.913554 |
COc1ccc(-c2cccc(F)c2NCCCn2ccnc2)cc1OC | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.641902 |
COc1ccc(-c2cc(C(C)C)ccc2NCCCn2cnc(C)c2)cc1OC | Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.702941 |
COc1ccc(-c2ccccc2NCCn2cnc(C)c2)cc1OC | Fc1ccc(-c2ccccc2NCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCn2ccnc2)cc1 | 0.662455 |
COc1ccc(-c2ccccc2NCCn2ccnc2C)cc1OC | Fc1ccc(-c2ccccc2NCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCn2ccnc2)cc1 | 0.677064 |
COc1ccc(-c2cc(C)ccc2NCCCn2cnc(C)c2)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.621533 |
COc1ccc(NC(=O)Cn2c(SCc3cc(C)ccc3C)nc3ccncc32)c(OC)c1OC | CC[C@@H](C(=O)Nc1ccccc1OC)n1c(SCc2ccc(C)cc2)nc2ccncc21 | O=C(Cn1c(SCc2ccccc2)nc2ccncc21)Nc1ccccc1 | 0.869516 |
COc1ccc(-c2c(C)cccc2NCCCn2cnc(C)c2)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.608491 |
COc1ccc(-c2ccc(C)cc2NCCCn2ccnc2)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.668421 |
COc1ccc(-c2cccc(F)c2NCCCn2cnc(C)c2)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.658497 |
COc1ccc(-c2c(C)cccc2NCCCn2ccnc2)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.643813 |
COc1ccc(-c2ccc(C)cc2NCCCn2ccnc2C)cc1OC | Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | c1ccc(-c2ccccc2NCCCn2ccnc2)cc1 | 0.632013 |
Subsets and Splits